Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102624/Gau-20830.inp" -scrdir="/home/scan-user-1/run/102624/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20832. 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 20-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8308792.cx1b/rwf ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- N(ch3)3(ch2cn)+ --------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.28383 1.66038 1.2574 H 1.35383 1.6602 1.2575 H -0.073 1.1561 2.13106 C 0.28381 -0.51751 0. H -0.07282 -1.02189 0.87368 H -0.07291 -1.02192 -0.87362 H 1.35381 -0.51752 -0.00006 C -1.76951 0.93445 0. H -2.12616 1.94325 0.00196 H -2.12618 0.43174 -0.87463 H -2.12618 0.42835 0.87267 C 0.28383 1.66038 -1.2574 H -0.07296 2.66914 -1.25749 H 1.35383 1.66052 -1.25732 H -0.0727 1.15589 -2.13106 C -0.22925 3.1124 1.25726 N -0.61127 4.19349 1.25716 N -0.22951 0.93443 0. 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(1,16) 1.54 estimate D2E/DX2 ! ! R4 R(1,18) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.07 estimate D2E/DX2 ! ! R8 R(4,18) 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(8,18) 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(12,18) 1.54 estimate D2E/DX2 ! ! R17 R(16,17) 1.1466 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,16) 109.4713 estimate D2E/DX2 ! ! A3 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,16) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,18) 109.4712 estimate D2E/DX2 ! ! A6 A(16,1,18) 109.4712 estimate D2E/DX2 ! ! A7 A(5,4,6) 109.4713 estimate D2E/DX2 ! ! A8 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A9 A(5,4,18) 109.4712 estimate D2E/DX2 ! ! A10 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A11 A(6,4,18) 109.4712 estimate D2E/DX2 ! ! A12 A(7,4,18) 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(9,8,18) 109.4712 estimate D2E/DX2 ! ! A16 A(10,8,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,8,18) 109.4712 estimate D2E/DX2 ! ! A18 A(11,8,18) 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(13,12,18) 109.4712 estimate D2E/DX2 ! ! A22 A(14,12,15) 109.4712 estimate D2E/DX2 ! ! A23 A(14,12,18) 109.4712 estimate D2E/DX2 ! ! A24 A(15,12,18) 109.4712 estimate D2E/DX2 ! ! A25 A(1,18,4) 109.4712 estimate D2E/DX2 ! ! A26 A(1,18,8) 109.4712 estimate D2E/DX2 ! ! A27 A(1,18,12) 109.4713 estimate D2E/DX2 ! ! A28 A(4,18,8) 109.4712 estimate D2E/DX2 ! ! A29 A(4,18,12) 109.4712 estimate D2E/DX2 ! ! A30 A(8,18,12) 109.4712 estimate D2E/DX2 ! ! A31 L(1,16,17,9,-1) 180.0 estimate D2E/DX2 ! ! A32 L(1,16,17,9,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,18,4) 59.9889 estimate D2E/DX2 ! ! D2 D(2,1,18,8) 179.9889 estimate D2E/DX2 ! ! D3 D(2,1,18,12) -60.0111 estimate D2E/DX2 ! ! D4 D(3,1,18,4) -60.0111 estimate D2E/DX2 ! ! D5 D(3,1,18,8) 59.9889 estimate D2E/DX2 ! ! D6 D(3,1,18,12) 179.9889 estimate D2E/DX2 ! ! D7 D(16,1,18,4) 179.9889 estimate D2E/DX2 ! ! D8 D(16,1,18,8) -60.0111 estimate D2E/DX2 ! ! D9 D(16,1,18,12) 59.9889 estimate D2E/DX2 ! ! D10 D(5,4,18,1) 59.9968 estimate D2E/DX2 ! ! D11 D(5,4,18,8) -60.0031 estimate D2E/DX2 ! ! D12 D(5,4,18,12) 179.9969 estimate D2E/DX2 ! ! D13 D(6,4,18,1) 179.9969 estimate D2E/DX2 ! ! D14 D(6,4,18,8) 59.9969 estimate D2E/DX2 ! ! D15 D(6,4,18,12) -60.0031 estimate D2E/DX2 ! ! D16 D(7,4,18,1) -60.0031 estimate D2E/DX2 ! ! D17 D(7,4,18,8) 179.9969 estimate D2E/DX2 ! ! D18 D(7,4,18,12) 59.9969 estimate D2E/DX2 ! ! D19 D(9,8,18,1) 59.8889 estimate D2E/DX2 ! ! D20 D(9,8,18,4) 179.8889 estimate D2E/DX2 ! ! D21 D(9,8,18,12) -60.1111 estimate D2E/DX2 ! ! D22 D(10,8,18,1) 179.8889 estimate D2E/DX2 ! ! D23 D(10,8,18,4) -60.1111 estimate D2E/DX2 ! ! D24 D(10,8,18,12) 59.8889 estimate D2E/DX2 ! ! D25 D(11,8,18,1) -60.1111 estimate D2E/DX2 ! ! D26 D(11,8,18,4) 59.8889 estimate D2E/DX2 ! ! D27 D(11,8,18,12) 179.8889 estimate D2E/DX2 ! ! D28 D(13,12,18,1) -60.0096 estimate D2E/DX2 ! ! D29 D(13,12,18,4) 179.9904 estimate D2E/DX2 ! ! D30 D(13,12,18,8) 59.9904 estimate D2E/DX2 ! ! D31 D(14,12,18,1) 59.9904 estimate D2E/DX2 ! ! D32 D(14,12,18,4) -60.0096 estimate D2E/DX2 ! ! D33 D(14,12,18,8) 179.9904 estimate D2E/DX2 ! ! D34 D(15,12,18,1) 179.9904 estimate D2E/DX2 ! ! D35 D(15,12,18,4) 59.9904 estimate D2E/DX2 ! ! D36 D(15,12,18,8) -60.0096 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.283834 1.660382 1.257405 2 1 0 1.353834 1.660200 1.257502 3 1 0 -0.072998 1.156097 2.131056 4 6 0 0.283808 -0.517506 0.000000 5 1 0 -0.072820 -1.021888 0.873679 6 1 0 -0.072910 -1.021920 -0.873624 7 1 0 1.353808 -0.517519 -0.000055 8 6 0 -1.769508 0.934445 0.000000 9 1 0 -2.126162 1.943253 0.001956 10 1 0 -2.126181 0.431742 -0.874628 11 1 0 -2.126181 0.428354 0.872672 12 6 0 0.283834 1.660382 -1.257405 13 1 0 -0.072959 2.669144 -1.257490 14 1 0 1.353834 1.660516 -1.257320 15 1 0 -0.072701 1.155886 -2.131056 16 6 0 -0.229252 3.112396 1.257265 17 7 0 -0.611268 4.193486 1.257160 18 7 0 -0.229508 0.934426 0.000000 --------------------------------------------------------------------- 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 C 2.514809 2.732887 2.733067 0.000000 5 H 2.732951 3.062068 2.514879 1.070000 0.000000 6 H 3.444314 3.710939 3.711046 1.070000 1.747303 7 H 2.733003 2.514739 3.062418 1.070000 1.747303 8 C 2.514809 3.444314 2.732888 2.514810 2.733003 9 H 2.732078 3.710376 3.060746 3.444313 3.710550 10 H 3.444313 4.262111 3.711386 2.733878 3.063643 11 H 2.733878 3.711610 2.515691 2.732078 2.513860 12 C 2.514810 2.733068 3.444315 2.514809 3.444314 13 H 2.733056 3.062497 3.711004 3.444314 4.262112 14 H 2.732900 2.514823 3.710981 2.733055 3.711036 15 H 3.444315 3.711019 4.262113 2.732900 3.710948 16 C 1.540000 2.148263 2.148263 3.875581 4.154986 17 N 2.686600 3.206113 3.206113 4.957323 5.257101 18 N 1.540000 2.148263 2.148263 1.540000 2.148263 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 C 2.732952 3.444314 0.000000 9 H 3.711433 4.262112 1.070000 0.000000 10 H 2.515761 3.711643 1.070000 1.747303 0.000000 11 H 3.060843 3.710344 1.070000 1.747303 1.747303 12 C 2.733002 2.732952 2.514809 2.733878 2.732078 13 H 3.710971 3.711014 2.732899 2.515704 3.060763 14 H 3.062398 2.514866 3.444314 3.711616 3.710369 15 H 2.514752 3.062087 2.733056 3.063722 2.513917 16 C 4.653783 4.154902 2.948995 2.557530 3.915253 17 N 5.659552 5.256965 3.680124 2.988977 4.581506 18 N 2.148263 2.148263 1.540000 2.148263 2.148263 11 12 13 14 15 11 H 0.000000 12 C 3.444313 0.000000 13 H 3.711395 1.070000 0.000000 14 H 4.262111 1.070000 1.747303 0.000000 15 H 3.710589 1.070000 1.747303 1.747303 0.000000 16 C 3.309129 2.948756 2.558298 3.307152 3.915757 17 N 4.076642 3.679790 2.989458 4.074331 4.582256 18 N 2.148263 1.540000 2.148263 2.148263 2.148263 16 17 18 16 C 0.000000 17 N 1.146600 0.000000 18 N 2.514809 3.513924 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.435602 1.052020 -0.000004 2 1 0 -0.346620 1.663339 -0.873658 3 1 0 -0.346620 1.663346 0.873645 4 6 0 2.052984 0.689793 -0.000283 5 1 0 2.142059 1.301284 0.873240 6 1 0 2.828543 -0.047369 -0.000225 7 1 0 2.141871 1.300947 -0.874062 8 6 0 0.552725 -0.888608 1.257549 9 1 0 -0.401564 -1.372582 1.258724 10 1 0 1.327116 -1.626997 1.256575 11 1 0 0.643758 -0.277443 2.131099 12 6 0 0.552391 -0.888971 -1.257261 13 1 0 -0.401065 -1.374586 -1.256979 14 1 0 0.641089 -0.277750 -2.131012 15 1 0 1.328052 -1.626026 -1.257342 16 6 0 -1.807961 0.353285 -0.000002 17 7 0 -2.829745 -0.166954 0.000000 18 7 0 0.680624 -0.008942 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4074741 1.7077747 1.6987980 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.9408601177 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.25D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.384945062 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.66948 -14.50896 -10.47429 -10.42570 -10.41951 Alpha occ. eigenvalues -- -10.41950 -10.40141 -1.19926 -1.07860 -0.96298 Alpha occ. eigenvalues -- -0.93809 -0.93546 -0.83773 -0.73273 -0.72161 Alpha occ. eigenvalues -- -0.71625 -0.66458 -0.65270 -0.61994 -0.60978 Alpha occ. eigenvalues -- -0.59960 -0.59703 -0.59296 -0.59260 -0.52113 Alpha occ. eigenvalues -- -0.50946 -0.50311 Alpha virt. eigenvalues -- -0.17585 -0.12991 -0.11994 -0.08630 -0.08113 Alpha virt. eigenvalues -- -0.07936 -0.06023 -0.04123 -0.03668 -0.03494 Alpha virt. eigenvalues -- -0.03001 -0.01723 -0.01642 0.00516 0.00652 Alpha virt. eigenvalues -- 0.02823 0.02887 0.03747 0.17566 0.27219 Alpha virt. eigenvalues -- 0.27273 0.28129 0.29186 0.34404 0.35073 Alpha virt. eigenvalues -- 0.39295 0.42549 0.44923 0.46902 0.48217 Alpha virt. eigenvalues -- 0.52675 0.53099 0.55534 0.57968 0.59378 Alpha virt. eigenvalues -- 0.61776 0.62271 0.63717 0.64650 0.67512 Alpha virt. eigenvalues -- 0.68574 0.68953 0.69526 0.72859 0.73991 Alpha virt. eigenvalues -- 0.74375 0.75911 0.78541 0.79267 0.79878 Alpha virt. eigenvalues -- 0.81817 0.82512 1.00067 1.03726 1.09548 Alpha virt. eigenvalues -- 1.23147 1.23540 1.25001 1.25494 1.27710 Alpha virt. eigenvalues -- 1.30237 1.34780 1.37182 1.44352 1.51430 Alpha virt. eigenvalues -- 1.53927 1.57777 1.58155 1.59212 1.62324 Alpha virt. eigenvalues -- 1.63576 1.63960 1.65458 1.67153 1.74986 Alpha virt. eigenvalues -- 1.78522 1.82961 1.83203 1.84063 1.84451 Alpha virt. eigenvalues -- 1.87860 1.88659 1.89187 1.90868 1.92941 Alpha virt. eigenvalues -- 1.93268 1.94855 1.95366 1.97314 2.08003 Alpha virt. eigenvalues -- 2.11888 2.13467 2.18144 2.21216 2.22022 Alpha virt. eigenvalues -- 2.31434 2.38267 2.40891 2.44242 2.44884 Alpha virt. eigenvalues -- 2.46267 2.49646 2.50800 2.52535 2.54152 Alpha virt. eigenvalues -- 2.61878 2.69390 2.69762 2.70645 2.71959 Alpha virt. eigenvalues -- 2.71985 2.75508 2.75568 2.79876 2.96154 Alpha virt. eigenvalues -- 3.03264 3.07847 3.08298 3.18223 3.23851 Alpha virt. eigenvalues -- 3.24383 3.25353 3.25566 3.26960 3.33120 Alpha virt. eigenvalues -- 3.34692 3.87140 3.95780 4.05021 4.29247 Alpha virt. eigenvalues -- 4.32332 4.33054 4.51494 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.000343 0.388720 0.388722 -0.039550 -0.002309 0.003087 2 H 0.388720 0.464483 -0.022332 -0.001589 -0.000352 -0.000039 3 H 0.388722 -0.022332 0.464481 -0.001591 0.002722 -0.000039 4 C -0.039550 -0.001589 -0.001591 4.904784 0.391812 0.394440 5 H -0.002309 -0.000352 0.002722 0.391812 0.492367 -0.023252 6 H 0.003087 -0.000039 -0.000039 0.394440 -0.023252 0.481568 7 H -0.002313 0.002723 -0.000352 0.391813 -0.024515 -0.023253 8 C -0.040658 0.003237 -0.002402 -0.039556 -0.002392 -0.002480 9 H -0.005308 0.000107 -0.000270 0.003146 0.000015 -0.000007 10 H 0.003485 -0.000130 -0.000042 -0.002274 -0.000349 0.002443 11 H -0.001174 0.000009 0.002712 -0.002243 0.002690 -0.000324 12 C -0.040645 -0.002410 0.003238 -0.039557 0.003344 -0.002488 13 H -0.005303 -0.000268 0.000106 0.003147 -0.000153 -0.000007 14 H -0.001168 0.002715 0.000010 -0.002241 0.000001 -0.000322 15 H 0.003485 -0.000042 -0.000130 -0.002275 0.000025 0.002448 16 C 0.271280 -0.027194 -0.027194 0.003285 0.000057 -0.000155 17 N -0.065444 -0.000168 -0.000168 -0.000036 0.000001 0.000000 18 N 0.224216 -0.028305 -0.028308 0.233543 -0.027021 -0.025268 7 8 9 10 11 12 1 C -0.002313 -0.040658 -0.005308 0.003485 -0.001174 -0.040645 2 H 0.002723 0.003237 0.000107 -0.000130 0.000009 -0.002410 3 H -0.000352 -0.002402 -0.000270 -0.000042 0.002712 0.003238 4 C 0.391813 -0.039556 0.003146 -0.002274 -0.002243 -0.039557 5 H -0.024515 -0.002392 0.000015 -0.000349 0.002690 0.003344 6 H -0.023253 -0.002480 -0.000007 0.002443 -0.000324 -0.002488 7 H 0.492366 0.003344 -0.000153 0.000024 0.000002 -0.002383 8 C 0.003344 4.935208 0.389956 0.391923 0.390959 -0.040168 9 H -0.000153 0.389956 0.465913 -0.021425 -0.022938 -0.002417 10 H 0.000024 0.391923 -0.021425 0.486639 -0.023830 -0.002638 11 H 0.000002 0.390959 -0.022938 -0.023830 0.494120 0.003294 12 C -0.002383 -0.040168 -0.002417 -0.002638 0.003294 4.935176 13 H 0.000015 -0.002411 0.002277 -0.000294 0.000029 0.389969 14 H 0.002685 0.003294 0.000028 0.000025 -0.000166 0.390964 15 H -0.000350 -0.002643 -0.000291 0.002693 0.000024 0.391915 16 C 0.000057 -0.006567 0.010014 0.000189 -0.000943 -0.006553 17 N 0.000001 -0.001788 0.002390 0.000029 -0.000011 -0.001785 18 N -0.027022 0.231625 -0.026578 -0.025917 -0.027921 0.231605 13 14 15 16 17 18 1 C -0.005303 -0.001168 0.003485 0.271280 -0.065444 0.224216 2 H -0.000268 0.002715 -0.000042 -0.027194 -0.000168 -0.028305 3 H 0.000106 0.000010 -0.000130 -0.027194 -0.000168 -0.028308 4 C 0.003147 -0.002241 -0.002275 0.003285 -0.000036 0.233543 5 H -0.000153 0.000001 0.000025 0.000057 0.000001 -0.027021 6 H -0.000007 -0.000322 0.002448 -0.000155 0.000000 -0.025268 7 H 0.000015 0.002685 -0.000350 0.000057 0.000001 -0.027022 8 C -0.002411 0.003294 -0.002643 -0.006567 -0.001788 0.231625 9 H 0.002277 0.000028 -0.000291 0.010014 0.002390 -0.026578 10 H -0.000294 0.000025 0.002693 0.000189 0.000029 -0.025917 11 H 0.000029 -0.000166 0.000024 -0.000943 -0.000011 -0.027921 12 C 0.389969 0.390964 0.391915 -0.006553 -0.001785 0.231605 13 H 0.465920 -0.022938 -0.021429 0.009993 0.002385 -0.026576 14 H -0.022938 0.494105 -0.023829 -0.000951 -0.000012 -0.027923 15 H -0.021429 -0.023829 0.486662 0.000191 0.000029 -0.025915 16 C 0.009993 -0.000951 0.000191 4.672983 0.797174 -0.035126 17 N 0.002385 -0.000012 0.000029 0.797174 6.658177 -0.000674 18 N -0.026576 -0.027923 -0.025915 -0.035126 -0.000674 6.840804 Mulliken charges: 1 1 C -0.079463 2 H 0.220835 3 H 0.220837 4 C -0.195057 5 H 0.187308 6 H 0.193648 7 H 0.187311 8 C -0.208478 9 H 0.205542 10 H 0.189447 11 H 0.185711 12 C -0.208459 13 H 0.205540 14 H 0.185721 15 H 0.189434 16 C 0.339460 17 N -0.390098 18 N -0.429239 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.362209 4 C 0.373210 8 C 0.372222 12 C 0.372236 16 C 0.339460 17 N -0.390098 18 N -0.429239 Electronic spatial extent (au): = 818.1726 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8340 Y= 1.0146 Z= -0.0001 Tot= 5.9216 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6474 YY= -33.3295 ZZ= -34.2480 XY= -1.7466 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5725 YY= 2.7455 ZZ= 1.8270 XY= -1.7466 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.3948 YYY= 1.3929 ZZZ= 0.0012 XYY= 5.6386 XXY= 5.8557 XXZ= -0.0005 XZZ= 5.8951 YZZ= -1.8789 YYZ= -0.0014 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -684.9433 YYYY= -186.9457 ZZZZ= -179.0000 XXXY= -7.1958 XXXZ= -0.0095 YYYX= -3.8983 YYYZ= 0.0028 ZZZX= 0.0093 ZZZY= -0.0029 XXYY= -129.2565 XXZZ= -137.3950 YYZZ= -55.5573 XXYZ= 0.0021 YYXZ= -0.0002 ZZXY= -0.2907 N-N= 3.129408601177D+02 E-N=-1.324304974830D+03 KE= 3.034800195398D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026124688 0.039869806 -0.019660218 2 1 0.015287976 -0.000559881 -0.002506908 3 1 -0.006884805 -0.008393061 0.011068450 4 6 -0.005638431 0.020704854 0.002742139 5 1 -0.006580629 -0.004536380 0.012721756 6 1 -0.006548602 -0.003253056 -0.012567705 7 1 0.014720212 0.002994151 -0.000325969 8 6 0.018927907 0.000070772 -0.000259316 9 1 -0.001836730 0.014232674 -0.000153421 10 1 -0.000891480 -0.007508459 -0.012680641 11 1 -0.001794807 -0.007686590 0.012828223 12 6 -0.006559483 -0.008933501 0.015345925 13 1 -0.006237409 0.012675999 0.002522877 14 1 0.014696474 -0.001832981 0.002741188 15 1 -0.006496786 -0.009512303 -0.009234086 16 6 0.025465107 -0.067703313 0.002521154 17 7 -0.011128063 0.030527327 -0.000558633 18 7 -0.002375766 -0.001156059 -0.004544814 ------------------------------------------------------------------- Cartesian Forces: Max 0.067703313 RMS 0.015281743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039830108 RMS 0.008468545 Search for a local minimum. Step number 1 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05044 0.05044 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.05715 0.05972 0.14384 0.14384 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22461 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 1.36980 RFO step: Lambda=-1.66051445D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04311342 RMS(Int)= 0.00055978 Iteration 2 RMS(Cart)= 0.00090628 RMS(Int)= 0.00012630 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00012630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01529 0.00000 0.03931 0.03931 2.06132 R2 2.02201 0.01529 0.00000 0.03931 0.03931 2.06132 R3 2.91018 -0.03983 0.00000 -0.13198 -0.13198 2.77820 R4 2.91018 -0.01154 0.00000 -0.03823 -0.03823 2.87195 R5 2.02201 0.01472 0.00000 0.03785 0.03785 2.05985 R6 2.02201 0.01398 0.00000 0.03594 0.03594 2.05795 R7 2.02201 0.01472 0.00000 0.03785 0.03785 2.05986 R8 2.91018 -0.01635 0.00000 -0.05417 -0.05417 2.85601 R9 2.02201 0.01403 0.00000 0.03608 0.03608 2.05809 R10 2.02201 0.01419 0.00000 0.03649 0.03649 2.05849 R11 2.02201 0.01470 0.00000 0.03779 0.03779 2.05980 R12 2.91018 -0.01440 0.00000 -0.04773 -0.04773 2.86245 R13 2.02201 0.01403 0.00000 0.03608 0.03608 2.05808 R14 2.02201 0.01470 0.00000 0.03779 0.03779 2.05980 R15 2.02201 0.01419 0.00000 0.03648 0.03648 2.05849 R16 2.91018 -0.01440 0.00000 -0.04773 -0.04773 2.86245 R17 2.16676 0.03249 0.00000 0.02343 0.02343 2.19019 A1 1.91063 0.00297 0.00000 0.01398 0.01369 1.92432 A2 1.91063 -0.00031 0.00000 0.00236 0.00247 1.91311 A3 1.91063 -0.00363 0.00000 -0.01989 -0.01997 1.89066 A4 1.91063 -0.00031 0.00000 0.00236 0.00248 1.91311 A5 1.91063 -0.00362 0.00000 -0.01989 -0.01997 1.89066 A6 1.91063 0.00490 0.00000 0.02108 0.02119 1.93182 A7 1.91063 0.00346 0.00000 0.01813 0.01785 1.92849 A8 1.91063 0.00319 0.00000 0.02094 0.02086 1.93149 A9 1.91063 -0.00273 0.00000 -0.01474 -0.01491 1.89572 A10 1.91063 0.00346 0.00000 0.01813 0.01786 1.92849 A11 1.91063 -0.00464 0.00000 -0.02772 -0.02799 1.88265 A12 1.91063 -0.00273 0.00000 -0.01474 -0.01491 1.89572 A13 1.91063 0.00359 0.00000 0.01996 0.01972 1.93036 A14 1.91063 0.00328 0.00000 0.02078 0.02067 1.93131 A15 1.91063 -0.00266 0.00000 -0.01412 -0.01429 1.89635 A16 1.91063 0.00362 0.00000 0.01866 0.01832 1.92896 A17 1.91063 -0.00463 0.00000 -0.02730 -0.02757 1.88306 A18 1.91063 -0.00321 0.00000 -0.01798 -0.01818 1.89245 A19 1.91063 0.00328 0.00000 0.02075 0.02065 1.93128 A20 1.91063 0.00359 0.00000 0.01998 0.01974 1.93038 A21 1.91063 -0.00266 0.00000 -0.01413 -0.01429 1.89634 A22 1.91063 0.00362 0.00000 0.01866 0.01833 1.92896 A23 1.91063 -0.00320 0.00000 -0.01796 -0.01817 1.89246 A24 1.91063 -0.00463 0.00000 -0.02731 -0.02758 1.88305 A25 1.91063 -0.00257 0.00000 -0.02395 -0.02388 1.88675 A26 1.91063 0.00137 0.00000 0.01331 0.01316 1.92379 A27 1.91063 0.00137 0.00000 0.01330 0.01315 1.92378 A28 1.91063 0.00035 0.00000 -0.00257 -0.00250 1.90813 A29 1.91063 0.00035 0.00000 -0.00257 -0.00250 1.90813 A30 1.91063 -0.00088 0.00000 0.00248 0.00232 1.91295 A31 3.14159 -0.00120 0.00000 -0.01793 -0.01793 3.12366 A32 3.14159 0.00068 0.00000 0.01017 0.01017 3.15177 D1 1.04700 -0.00040 0.00000 -0.00364 -0.00353 1.04348 D2 3.14140 -0.00070 0.00000 -0.01330 -0.01328 3.12812 D3 -1.04739 -0.00010 0.00000 0.00603 0.00623 -1.04116 D4 -1.04739 0.00040 0.00000 0.00360 0.00349 -1.04390 D5 1.04700 0.00010 0.00000 -0.00607 -0.00627 1.04074 D6 3.14140 0.00070 0.00000 0.01327 0.01324 -3.12854 D7 3.14140 0.00000 0.00000 -0.00002 -0.00002 3.14138 D8 -1.04739 -0.00030 0.00000 -0.00969 -0.00978 -1.05717 D9 1.04700 0.00030 0.00000 0.00965 0.00973 1.05674 D10 1.04714 0.00028 0.00000 0.00375 0.00369 1.05084 D11 -1.04725 -0.00004 0.00000 0.00369 0.00358 -1.04367 D12 3.14154 0.00060 0.00000 0.00380 0.00379 -3.13785 D13 3.14154 0.00000 0.00000 -0.00004 -0.00004 3.14150 D14 1.04714 -0.00032 0.00000 -0.00010 -0.00015 1.04699 D15 -1.04725 0.00032 0.00000 0.00001 0.00006 -1.04719 D16 -1.04725 -0.00028 0.00000 -0.00383 -0.00378 -1.05103 D17 3.14154 -0.00060 0.00000 -0.00389 -0.00389 3.13765 D18 1.04714 0.00004 0.00000 -0.00378 -0.00368 1.04347 D19 1.04526 0.00155 0.00000 0.02023 0.02021 1.06546 D20 3.13965 -0.00054 0.00000 -0.00252 -0.00258 3.13707 D21 -1.04914 -0.00042 0.00000 -0.00573 -0.00575 -1.05489 D22 3.13965 0.00149 0.00000 0.01932 0.01930 -3.12423 D23 -1.04914 -0.00060 0.00000 -0.00344 -0.00349 -1.05262 D24 1.04526 -0.00049 0.00000 -0.00664 -0.00666 1.03860 D25 -1.04914 0.00113 0.00000 0.01444 0.01452 -1.03462 D26 1.04526 -0.00096 0.00000 -0.00831 -0.00827 1.03699 D27 3.13965 -0.00085 0.00000 -0.01152 -0.01144 3.12821 D28 -1.04737 -0.00155 0.00000 -0.01997 -0.01994 -1.06731 D29 3.14142 0.00054 0.00000 0.00279 0.00284 -3.13892 D30 1.04703 0.00043 0.00000 0.00599 0.00602 1.05305 D31 1.04703 -0.00112 0.00000 -0.01421 -0.01428 1.03275 D32 -1.04737 0.00097 0.00000 0.00856 0.00851 -1.03886 D33 3.14143 0.00085 0.00000 0.01176 0.01169 -3.13007 D34 3.14142 -0.00148 0.00000 -0.01907 -0.01906 3.12237 D35 1.04703 0.00061 0.00000 0.00369 0.00373 1.05076 D36 -1.04737 0.00050 0.00000 0.00689 0.00691 -1.04045 Item Value Threshold Converged? Maximum Force 0.039830 0.000450 NO RMS Force 0.008469 0.000300 NO Maximum Displacement 0.141374 0.001800 NO RMS Displacement 0.043336 0.001200 NO Predicted change in Energy=-8.764403D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271504 1.659984 1.237068 2 1 0 1.361994 1.642211 1.217939 3 1 0 -0.099595 1.125843 2.112757 4 6 0 0.276097 -0.468312 0.015782 5 1 0 -0.098109 -0.960286 0.913608 6 1 0 -0.092504 -0.971889 -0.876692 7 1 0 1.365825 -0.442707 0.016946 8 6 0 -1.754489 0.935169 -0.014267 9 1 0 -2.114235 1.963065 -0.025824 10 1 0 -2.078808 0.405496 -0.909172 11 1 0 -2.097796 0.417700 0.881534 12 6 0 0.266832 1.649823 -1.252043 13 1 0 -0.108796 2.672080 -1.255762 14 1 0 1.356623 1.640723 -1.232884 15 1 0 -0.104467 1.101874 -2.117190 16 6 0 -0.198802 3.052441 1.272406 17 7 0 -0.580913 4.146617 1.279638 18 7 0 -0.239860 0.952043 -0.006727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090802 0.000000 3 H 1.090804 1.789854 0.000000 4 C 2.453815 2.660575 2.660785 0.000000 5 H 2.665906 2.999584 2.406219 1.090028 0.000000 6 H 3.395179 3.651925 3.652031 1.089020 1.790346 7 H 2.665999 2.406093 3.000038 1.090029 1.793040 8 C 2.489146 3.425012 2.701715 2.468592 2.682778 9 H 2.716341 3.705949 3.055036 3.409841 3.673320 10 H 3.421119 4.230033 3.683509 2.676688 3.018453 11 H 2.698752 3.685477 2.451568 2.677669 2.428708 12 C 2.489136 2.701897 3.425011 2.468595 3.411143 13 H 2.717199 3.056640 3.706462 3.409843 4.230882 14 H 2.697872 2.450829 3.684967 2.678568 3.672726 15 H 3.421094 3.683144 4.230017 2.675795 3.665826 16 C 1.470160 2.104234 2.104237 3.768333 4.029993 17 N 2.629025 3.170292 3.170305 4.861005 5.142717 18 N 1.519770 2.131214 2.131219 1.511333 2.126996 6 7 8 9 10 6 H 0.000000 7 H 1.790347 0.000000 8 C 2.672610 3.411140 0.000000 9 H 3.664060 4.230885 1.089092 0.000000 10 H 2.417364 3.666420 1.089308 1.790973 0.000000 11 H 3.007243 3.672122 1.089997 1.792128 1.790848 12 C 2.672712 2.682686 2.475593 2.696519 2.677300 13 H 3.663670 3.673717 2.695641 2.457079 3.022991 14 H 3.008751 2.429576 3.414945 3.688868 3.665072 15 H 2.416500 3.016956 2.678180 3.025662 2.417079 16 C 4.563459 4.029925 2.925497 2.557542 3.911524 17 N 5.575609 5.142575 3.655800 2.970388 4.585910 18 N 2.116617 2.126996 1.514742 2.129745 2.120106 11 12 13 14 15 11 H 0.000000 12 C 3.414929 0.000000 13 H 3.688684 1.089091 0.000000 14 H 4.230787 1.089997 1.792114 0.000000 15 H 3.665215 1.089307 1.790984 1.790848 0.000000 16 C 3.271211 2.925234 2.558205 3.269369 3.911901 17 N 4.045275 3.655415 2.970759 4.043058 4.586491 18 N 2.127547 1.514743 2.129740 2.127556 2.120102 16 17 18 16 C 0.000000 17 N 1.159001 0.000000 18 N 2.459581 3.460687 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.454185 1.015394 0.000083 2 1 0 -0.352934 1.630845 -0.894802 3 1 0 -0.352923 1.630721 0.895053 4 6 0 1.981986 0.721663 -0.000264 5 1 0 2.035609 1.339510 0.896145 6 1 0 2.779184 -0.020254 -0.000224 7 1 0 2.035418 1.339208 -0.896895 8 6 0 0.573705 -0.883855 1.237881 9 1 0 -0.382111 -1.405835 1.229295 10 1 0 1.398774 -1.594463 1.208075 11 1 0 0.653539 -0.242235 2.115402 12 6 0 0.573314 -0.884055 -1.237712 13 1 0 -0.381704 -1.407468 -1.227784 14 1 0 0.650958 -0.242372 -2.115384 15 1 0 1.399503 -1.593406 -1.209003 16 6 0 -1.768658 0.356962 0.000043 17 7 0 -2.794041 -0.183292 -0.000009 18 7 0 0.662572 -0.015409 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4886889 1.7663576 1.7506577 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.3797534835 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.12D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.000033 -0.000005 -0.007121 Ang= -0.82 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393487079 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004673774 0.010716252 -0.001441370 2 1 0.001465356 -0.001884757 0.000879775 3 1 0.001116711 -0.002007479 0.001092836 4 6 -0.000507066 0.002140992 0.000402116 5 1 0.000420101 -0.001144310 -0.000295395 6 1 0.000663533 -0.001478059 0.000233167 7 1 0.000158387 -0.001236760 -0.000137818 8 6 0.002226769 0.000252090 0.000137145 9 1 -0.001072192 -0.000120011 -0.000016704 10 1 -0.000977834 -0.000008611 0.000198576 11 1 -0.001098488 -0.000001295 -0.000162769 12 6 -0.000751093 -0.000794967 0.001960448 13 1 0.000407778 0.000402374 -0.000914700 14 1 0.000234574 0.000463617 -0.000982077 15 1 0.000486862 0.000515537 -0.000701239 16 6 0.002511179 -0.005089693 0.001161356 17 7 -0.000434387 0.001234208 0.000004804 18 7 -0.000176415 -0.001959129 -0.001418151 ------------------------------------------------------------------- Cartesian Forces: Max 0.010716252 RMS 0.002020969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004287545 RMS 0.001029219 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= -8.54D-03 DEPred=-8.76D-03 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 5.0454D-01 7.0730D-01 Trust test= 9.75D-01 RLast= 2.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04560 Eigenvalues --- 0.04782 0.04886 0.05044 0.05047 0.05663 Eigenvalues --- 0.05875 0.05887 0.05888 0.05964 0.05966 Eigenvalues --- 0.05967 0.06111 0.14266 0.14486 0.15950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16883 Eigenvalues --- 0.22122 0.27166 0.28519 0.28519 0.28519 Eigenvalues --- 0.30217 0.36884 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37923 1.36367 RFO step: Lambda=-5.37662908D-04 EMin= 2.29999964D-03 Quartic linear search produced a step of 0.01159. Iteration 1 RMS(Cart)= 0.01462119 RMS(Int)= 0.00010901 Iteration 2 RMS(Cart)= 0.00014288 RMS(Int)= 0.00004118 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06132 0.00148 0.00046 0.00483 0.00528 2.06660 R2 2.06132 0.00148 0.00046 0.00483 0.00528 2.06660 R3 2.77820 -0.00429 -0.00153 -0.01786 -0.01939 2.75881 R4 2.87195 0.00277 -0.00044 0.00902 0.00857 2.88052 R5 2.05985 0.00013 0.00044 0.00113 0.00157 2.06142 R6 2.05795 0.00027 0.00042 0.00147 0.00188 2.05983 R7 2.05986 0.00013 0.00044 0.00113 0.00157 2.06143 R8 2.85601 0.00187 -0.00063 0.00551 0.00489 2.86089 R9 2.05809 0.00024 0.00042 0.00140 0.00182 2.05990 R10 2.05849 0.00013 0.00042 0.00111 0.00154 2.06003 R11 2.05980 0.00021 0.00044 0.00136 0.00180 2.06159 R12 2.86245 0.00092 -0.00055 0.00228 0.00173 2.86418 R13 2.05808 0.00024 0.00042 0.00140 0.00181 2.05990 R14 2.05980 0.00021 0.00044 0.00136 0.00180 2.06159 R15 2.05849 0.00013 0.00042 0.00111 0.00153 2.06003 R16 2.86245 0.00092 -0.00055 0.00229 0.00174 2.86418 R17 2.19019 0.00131 0.00027 0.00147 0.00174 2.19193 A1 1.92432 -0.00103 0.00016 -0.02137 -0.02147 1.90286 A2 1.91311 -0.00037 0.00003 0.00794 0.00793 1.92104 A3 1.89066 -0.00096 -0.00023 -0.00841 -0.00877 1.88189 A4 1.91311 -0.00037 0.00003 0.00793 0.00792 1.92103 A5 1.89066 -0.00096 -0.00023 -0.00841 -0.00877 1.88189 A6 1.93182 0.00369 0.00025 0.02179 0.02200 1.95382 A7 1.92849 -0.00150 0.00021 -0.00923 -0.00907 1.91942 A8 1.93149 -0.00120 0.00024 -0.00700 -0.00679 1.92471 A9 1.89572 0.00126 -0.00017 0.00766 0.00745 1.90317 A10 1.92849 -0.00150 0.00021 -0.00923 -0.00907 1.91942 A11 1.88265 0.00188 -0.00032 0.01124 0.01087 1.89351 A12 1.89572 0.00126 -0.00017 0.00766 0.00744 1.90317 A13 1.93036 -0.00102 0.00023 -0.00593 -0.00573 1.92463 A14 1.93131 -0.00109 0.00024 -0.00603 -0.00582 1.92549 A15 1.89635 0.00116 -0.00017 0.00727 0.00707 1.90342 A16 1.92896 -0.00111 0.00021 -0.00717 -0.00698 1.92198 A17 1.88306 0.00101 -0.00032 0.00562 0.00527 1.88833 A18 1.89245 0.00119 -0.00021 0.00710 0.00687 1.89931 A19 1.93128 -0.00109 0.00024 -0.00603 -0.00583 1.92546 A20 1.93038 -0.00102 0.00023 -0.00592 -0.00572 1.92466 A21 1.89634 0.00116 -0.00017 0.00727 0.00708 1.90342 A22 1.92896 -0.00111 0.00021 -0.00717 -0.00698 1.92198 A23 1.89246 0.00119 -0.00021 0.00710 0.00686 1.89932 A24 1.88305 0.00101 -0.00032 0.00562 0.00528 1.88833 A25 1.88675 -0.00028 -0.00028 -0.00384 -0.00411 1.88264 A26 1.92379 0.00005 0.00015 0.00004 0.00019 1.92398 A27 1.92378 0.00005 0.00015 0.00005 0.00020 1.92398 A28 1.90813 0.00012 -0.00003 0.00138 0.00135 1.90948 A29 1.90813 0.00012 -0.00003 0.00137 0.00134 1.90948 A30 1.91295 -0.00007 0.00003 0.00097 0.00099 1.91395 A31 3.12366 -0.00001 -0.00021 -0.00047 -0.00068 3.12299 A32 3.15177 0.00000 0.00012 0.00021 0.00033 3.15210 D1 1.04348 -0.00116 -0.00004 -0.01761 -0.01759 1.02588 D2 3.12812 -0.00115 -0.00015 -0.01825 -0.01834 3.10978 D3 -1.04116 -0.00117 0.00007 -0.01698 -0.01685 -1.05801 D4 -1.04390 0.00116 0.00004 0.01755 0.01753 -1.02638 D5 1.04074 0.00117 -0.00007 0.01691 0.01678 1.05752 D6 -3.12854 0.00115 0.00015 0.01818 0.01827 -3.11027 D7 3.14138 0.00000 0.00000 -0.00003 -0.00003 3.14135 D8 -1.05717 0.00001 -0.00011 -0.00066 -0.00077 -1.05794 D9 1.05674 -0.00001 0.00011 0.00060 0.00072 1.05745 D10 1.05084 0.00001 0.00004 -0.00006 -0.00002 1.05082 D11 -1.04367 0.00005 0.00004 0.00138 0.00142 -1.04225 D12 -3.13785 -0.00002 0.00004 -0.00148 -0.00144 -3.13929 D13 3.14150 0.00000 0.00000 -0.00034 -0.00034 3.14116 D14 1.04699 0.00003 0.00000 0.00110 0.00110 1.04809 D15 -1.04719 -0.00003 0.00000 -0.00176 -0.00176 -1.04895 D16 -1.05103 -0.00001 -0.00004 -0.00062 -0.00066 -1.05169 D17 3.13765 0.00002 -0.00005 0.00082 0.00078 3.13843 D18 1.04347 -0.00005 -0.00004 -0.00204 -0.00208 1.04139 D19 1.06546 0.00012 0.00023 0.00515 0.00539 1.07085 D20 3.13707 -0.00012 -0.00003 0.00132 0.00129 3.13837 D21 -1.05489 0.00007 -0.00007 0.00444 0.00437 -1.05052 D22 -3.12423 0.00014 0.00022 0.00540 0.00562 -3.11861 D23 -1.05262 -0.00010 -0.00004 0.00157 0.00153 -1.05109 D24 1.03860 0.00009 -0.00008 0.00469 0.00461 1.04321 D25 -1.03462 0.00006 0.00017 0.00402 0.00418 -1.03044 D26 1.03699 -0.00018 -0.00010 0.00019 0.00009 1.03708 D27 3.12821 0.00001 -0.00013 0.00330 0.00317 3.13138 D28 -1.06731 -0.00012 -0.00023 -0.00350 -0.00373 -1.07104 D29 -3.13892 0.00012 0.00003 0.00032 0.00036 -3.13856 D30 1.05305 -0.00007 0.00007 -0.00280 -0.00273 1.05033 D31 1.03275 -0.00005 -0.00017 -0.00237 -0.00254 1.03021 D32 -1.03886 0.00018 0.00010 0.00145 0.00155 -1.03730 D33 -3.13007 0.00000 0.00014 -0.00167 -0.00153 -3.13160 D34 3.12237 -0.00013 -0.00022 -0.00376 -0.00398 3.11839 D35 1.05076 0.00010 0.00004 0.00006 0.00011 1.05087 D36 -1.04045 -0.00008 0.00008 -0.00306 -0.00298 -1.04343 Item Value Threshold Converged? Maximum Force 0.004288 0.000450 NO RMS Force 0.001029 0.000300 NO Maximum Displacement 0.068845 0.001800 NO RMS Displacement 0.014569 0.001200 NO Predicted change in Energy=-2.705938D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265796 1.670917 1.234262 2 1 0 1.358667 1.634790 1.217427 3 1 0 -0.095673 1.120941 2.107662 4 6 0 0.278847 -0.464935 0.022047 5 1 0 -0.091865 -0.959553 0.920879 6 1 0 -0.080428 -0.986546 -0.865073 7 1 0 1.369478 -0.442808 0.025215 8 6 0 -1.759426 0.934180 -0.020589 9 1 0 -2.129664 1.959219 -0.041394 10 1 0 -2.086908 0.396156 -0.910335 11 1 0 -2.109689 0.422972 0.877268 12 6 0 0.263848 1.649652 -1.259433 13 1 0 -0.113184 2.672284 -1.276275 14 1 0 1.354684 1.648255 -1.243851 15 1 0 -0.099510 1.098742 -2.127089 16 6 0 -0.188756 3.057056 1.291772 17 7 0 -0.561772 4.155093 1.316069 18 7 0 -0.243944 0.955458 -0.011447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093598 0.000000 3 H 1.093599 1.780916 0.000000 4 C 2.455911 2.646467 2.646706 0.000000 5 H 2.673107 2.987071 2.395187 1.090859 0.000000 6 H 3.404290 3.644064 3.644020 1.090018 1.786193 7 H 2.673526 2.395391 2.988070 1.090860 1.790185 8 C 2.493784 3.427250 2.707841 2.472629 2.693203 9 H 2.729220 3.722679 3.075430 3.417817 3.687523 10 H 3.429217 4.234805 3.687633 2.684699 3.028447 11 H 2.706980 3.689676 2.461157 2.687915 2.446404 12 C 2.493787 2.708078 3.427261 2.472630 3.418808 13 H 2.729315 3.075921 3.722633 3.417816 4.244782 14 H 2.706887 2.461318 3.689747 2.688028 3.684999 15 H 3.429215 3.687739 4.234811 2.684591 3.677873 16 C 1.459899 2.103066 2.103065 3.772966 4.034860 17 N 2.619674 3.170134 3.170165 4.870913 5.151368 18 N 1.524306 2.130725 2.130726 1.513918 2.135328 6 7 8 9 10 6 H 0.000000 7 H 1.786195 0.000000 8 C 2.687261 3.418805 0.000000 9 H 3.681759 4.244781 1.090053 0.000000 10 H 2.437186 3.677733 1.090120 1.788870 0.000000 11 H 3.023308 3.685129 1.090947 1.790083 1.787949 12 C 2.687673 2.692792 2.477958 2.703396 2.686853 13 H 3.682009 3.687270 2.703306 2.469733 3.034841 14 H 3.024102 2.446076 3.421104 3.699092 3.677437 15 H 2.437514 3.027659 2.686958 3.035140 2.433901 16 C 4.584150 4.035010 2.948881 2.598018 3.941148 17 N 5.605847 5.151381 3.687182 3.020406 4.627367 18 N 2.127626 2.135327 1.515658 2.136439 2.125402 11 12 13 14 15 11 H 0.000000 12 C 3.421099 0.000000 13 H 3.699079 1.090051 0.000000 14 H 4.242918 1.090948 1.790063 0.000000 15 H 3.677452 1.090118 1.788883 1.787947 0.000000 16 C 3.286366 2.948607 2.597812 3.285774 3.941012 17 N 4.064151 3.686746 3.019968 4.063279 4.627127 18 N 2.134095 1.515661 2.136440 2.134104 2.125402 16 17 18 16 C 0.000000 17 N 1.159921 0.000000 18 N 2.473488 3.478646 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469977 0.998365 -0.000027 2 1 0 -0.359548 1.623503 -0.890511 3 1 0 -0.359527 1.623578 0.890405 4 6 0 1.972851 0.745207 -0.000400 5 1 0 2.021910 1.367333 0.894321 6 1 0 2.792782 0.026978 0.000065 7 1 0 2.021984 1.366259 -0.895864 8 6 0 0.590765 -0.887935 1.239189 9 1 0 -0.353547 -1.432432 1.235414 10 1 0 1.428723 -1.584857 1.217114 11 1 0 0.656590 -0.249702 2.121510 12 6 0 0.590331 -0.888495 -1.238769 13 1 0 -0.353891 -1.433138 -1.234320 14 1 0 0.655616 -0.250643 -2.121407 15 1 0 1.428428 -1.585251 -1.216787 16 6 0 -1.779726 0.353488 0.000019 17 7 0 -2.809210 -0.180909 -0.000004 18 7 0 0.665640 -0.018435 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4680443 1.7528632 1.7363659 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.6908042154 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000077 0.000006 -0.003365 Ang= 0.39 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393744370 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091967 0.000950658 0.000704363 2 1 -0.000062648 -0.000557809 0.000245929 3 1 0.000486422 -0.000364991 -0.000090441 4 6 -0.000074953 0.000511025 0.000170618 5 1 0.000035087 0.000172955 -0.000291415 6 1 0.000045062 0.000197994 0.000184902 7 1 -0.000332694 0.000043653 -0.000063429 8 6 0.000607044 0.000051599 0.000024488 9 1 0.000184528 -0.000197379 0.000066034 10 1 -0.000006436 0.000180740 0.000246911 11 1 0.000102826 0.000174863 -0.000282618 12 6 -0.000204680 -0.000237282 0.000522125 13 1 0.000083299 -0.000233153 0.000125041 14 1 -0.000347945 0.000013964 -0.000006166 15 1 0.000117398 0.000224765 0.000169426 16 6 -0.000733452 0.000862826 -0.000704753 17 7 0.000273322 -0.000696773 0.000048601 18 7 -0.000264146 -0.001097655 -0.001069614 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097655 RMS 0.000404880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001283194 RMS 0.000297153 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= -2.57D-04 DEPred=-2.71D-04 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 6.92D-02 DXNew= 8.4853D-01 2.0760D-01 Trust test= 9.51D-01 RLast= 6.92D-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 --- 0.04769 0.04915 0.05044 0.05045 0.05504 Eigenvalues --- 0.05521 0.05801 0.05813 0.05832 0.05866 Eigenvalues --- 0.05905 0.05913 0.14248 0.14553 0.15703 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16040 0.16722 Eigenvalues --- 0.24059 0.26651 0.28519 0.28519 0.29009 Eigenvalues --- 0.32845 0.36957 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37238 0.38231 1.36990 RFO step: Lambda=-3.50532191D-05 EMin= 2.29985931D-03 Quartic linear search produced a step of -0.04188. Iteration 1 RMS(Cart)= 0.00498787 RMS(Int)= 0.00001373 Iteration 2 RMS(Cart)= 0.00001511 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06660 -0.00005 -0.00022 0.00049 0.00027 2.06687 R2 2.06660 -0.00005 -0.00022 0.00048 0.00026 2.06687 R3 2.75881 0.00028 0.00081 -0.00131 -0.00050 2.75831 R4 2.88052 0.00028 -0.00036 0.00171 0.00135 2.88188 R5 2.06142 -0.00033 -0.00007 -0.00061 -0.00068 2.06075 R6 2.05983 -0.00026 -0.00008 -0.00041 -0.00049 2.05935 R7 2.06143 -0.00033 -0.00007 -0.00062 -0.00068 2.06074 R8 2.86089 -0.00098 -0.00020 -0.00289 -0.00310 2.85780 R9 2.05990 -0.00025 -0.00008 -0.00039 -0.00046 2.05944 R10 2.06003 -0.00029 -0.00006 -0.00051 -0.00058 2.05945 R11 2.06159 -0.00035 -0.00008 -0.00063 -0.00071 2.06088 R12 2.86418 -0.00089 -0.00007 -0.00290 -0.00297 2.86121 R13 2.05990 -0.00025 -0.00008 -0.00039 -0.00046 2.05944 R14 2.06159 -0.00035 -0.00008 -0.00064 -0.00071 2.06088 R15 2.06003 -0.00029 -0.00006 -0.00051 -0.00057 2.05945 R16 2.86418 -0.00089 -0.00007 -0.00290 -0.00297 2.86121 R17 2.19193 -0.00075 -0.00007 -0.00030 -0.00037 2.19156 A1 1.90286 -0.00030 0.00090 -0.00615 -0.00525 1.89761 A2 1.92104 0.00069 -0.00033 0.00527 0.00494 1.92597 A3 1.88189 0.00009 0.00037 -0.00119 -0.00082 1.88107 A4 1.92103 0.00069 -0.00033 0.00526 0.00493 1.92596 A5 1.88189 0.00009 0.00037 -0.00120 -0.00083 1.88106 A6 1.95382 -0.00128 -0.00092 -0.00241 -0.00332 1.95049 A7 1.91942 0.00005 0.00038 -0.00078 -0.00040 1.91902 A8 1.92471 0.00009 0.00028 0.00032 0.00060 1.92531 A9 1.90317 -0.00004 -0.00031 0.00060 0.00029 1.90346 A10 1.91942 0.00005 0.00038 -0.00078 -0.00040 1.91902 A11 1.89351 -0.00013 -0.00046 0.00006 -0.00039 1.89312 A12 1.90317 -0.00004 -0.00031 0.00060 0.00029 1.90346 A13 1.92463 0.00001 0.00024 -0.00038 -0.00014 1.92449 A14 1.92549 0.00003 0.00024 -0.00086 -0.00061 1.92487 A15 1.90342 -0.00020 -0.00030 -0.00070 -0.00099 1.90243 A16 1.92198 -0.00004 0.00029 -0.00050 -0.00021 1.92177 A17 1.88833 0.00019 -0.00022 0.00182 0.00160 1.88993 A18 1.89931 0.00001 -0.00029 0.00069 0.00040 1.89972 A19 1.92546 0.00003 0.00024 -0.00084 -0.00060 1.92486 A20 1.92466 0.00001 0.00024 -0.00040 -0.00015 1.92450 A21 1.90342 -0.00020 -0.00030 -0.00069 -0.00099 1.90243 A22 1.92198 -0.00004 0.00029 -0.00050 -0.00021 1.92177 A23 1.89932 0.00001 -0.00029 0.00068 0.00039 1.89972 A24 1.88833 0.00019 -0.00022 0.00181 0.00159 1.88992 A25 1.88264 0.00019 0.00017 0.00190 0.00207 1.88471 A26 1.92398 -0.00016 -0.00001 -0.00242 -0.00243 1.92155 A27 1.92398 -0.00015 -0.00001 -0.00239 -0.00241 1.92158 A28 1.90948 0.00005 -0.00006 0.00191 0.00186 1.91134 A29 1.90948 0.00005 -0.00006 0.00191 0.00185 1.91133 A30 1.91395 0.00003 -0.00004 -0.00080 -0.00085 1.91310 A31 3.12299 0.00014 0.00003 0.00243 0.00245 3.12544 A32 3.15210 -0.00008 -0.00001 -0.00142 -0.00143 3.15066 D1 1.02588 -0.00013 0.00074 -0.00392 -0.00319 1.02270 D2 3.10978 -0.00005 0.00077 -0.00185 -0.00109 3.10869 D3 -1.05801 -0.00021 0.00071 -0.00600 -0.00529 -1.06330 D4 -1.02638 0.00013 -0.00073 0.00459 0.00385 -1.02252 D5 1.05752 0.00021 -0.00070 0.00666 0.00595 1.06347 D6 -3.11027 0.00005 -0.00077 0.00251 0.00175 -3.10852 D7 3.14135 0.00000 0.00000 0.00034 0.00034 -3.14150 D8 -1.05794 0.00008 0.00003 0.00241 0.00244 -1.05550 D9 1.05745 -0.00008 -0.00003 -0.00174 -0.00176 1.05569 D10 1.05082 0.00003 0.00000 0.00095 0.00095 1.05177 D11 -1.04225 0.00008 -0.00006 0.00165 0.00159 -1.04067 D12 -3.13929 -0.00002 0.00006 0.00028 0.00034 -3.13895 D13 3.14116 0.00000 0.00001 0.00039 0.00041 3.14157 D14 1.04809 0.00005 -0.00005 0.00109 0.00104 1.04913 D15 -1.04895 -0.00005 0.00007 -0.00027 -0.00020 -1.04915 D16 -1.05169 -0.00003 0.00003 -0.00016 -0.00014 -1.05182 D17 3.13843 0.00002 -0.00003 0.00053 0.00050 3.13893 D18 1.04139 -0.00008 0.00009 -0.00083 -0.00074 1.04065 D19 1.07085 -0.00019 -0.00023 -0.00912 -0.00935 1.06150 D20 3.13837 -0.00003 -0.00005 -0.00709 -0.00714 3.13123 D21 -1.05052 0.00008 -0.00018 -0.00406 -0.00424 -1.05476 D22 -3.11861 -0.00018 -0.00024 -0.00892 -0.00915 -3.12776 D23 -1.05109 -0.00001 -0.00006 -0.00688 -0.00695 -1.05804 D24 1.04321 0.00009 -0.00019 -0.00385 -0.00405 1.03916 D25 -1.03044 -0.00012 -0.00018 -0.00807 -0.00825 -1.03868 D26 1.03708 0.00005 0.00000 -0.00604 -0.00604 1.03104 D27 3.13138 0.00015 -0.00013 -0.00301 -0.00314 3.12824 D28 -1.07104 0.00019 0.00016 0.00918 0.00933 -1.06171 D29 -3.13856 0.00002 -0.00001 0.00713 0.00712 -3.13144 D30 1.05033 -0.00008 0.00011 0.00410 0.00421 1.05454 D31 1.03021 0.00012 0.00011 0.00815 0.00826 1.03847 D32 -1.03730 -0.00005 -0.00007 0.00610 0.00604 -1.03126 D33 -3.13160 -0.00016 0.00006 0.00307 0.00313 -3.12847 D34 3.11839 0.00018 0.00017 0.00899 0.00916 3.12754 D35 1.05087 0.00001 0.00000 0.00694 0.00694 1.05781 D36 -1.04343 -0.00009 0.00012 0.00391 0.00403 -1.03940 Item Value Threshold Converged? Maximum Force 0.001283 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.018608 0.001800 NO RMS Displacement 0.004989 0.001200 NO Predicted change in Energy=-1.804328D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265374 1.671937 1.233887 2 1 0 1.358336 1.633625 1.218713 3 1 0 -0.093200 1.120310 2.107612 4 6 0 0.279213 -0.465595 0.022392 5 1 0 -0.092026 -0.960451 0.920438 6 1 0 -0.079792 -0.986797 -0.864762 7 1 0 1.369490 -0.443764 0.025456 8 6 0 -1.757006 0.934767 -0.019698 9 1 0 -2.124305 1.960724 -0.033368 10 1 0 -2.087570 0.403568 -0.912027 11 1 0 -2.107949 0.419388 0.875047 12 6 0 0.263570 1.649080 -1.257002 13 1 0 -0.108933 2.673192 -1.267718 14 1 0 1.354060 1.643483 -1.244802 15 1 0 -0.104218 1.104504 -2.126407 16 6 0 -0.193341 3.056696 1.284506 17 7 0 -0.568145 4.153969 1.306222 18 7 0 -0.243055 0.953238 -0.011370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093739 0.000000 3 H 1.093739 1.777805 0.000000 4 C 2.457022 2.646208 2.646116 0.000000 5 H 2.674968 2.986930 2.395610 1.090499 0.000000 6 H 3.404751 3.643582 3.643499 1.089760 1.785437 7 H 2.674989 2.395731 2.986831 1.090499 1.789969 8 C 2.490967 3.424533 2.707051 2.471634 2.692187 9 H 2.720275 3.715305 3.068465 3.415704 3.684178 10 H 3.427835 4.234072 3.689099 2.688912 3.033261 11 H 2.707454 3.688849 2.463680 2.684913 2.443350 12 C 2.490995 2.707013 3.424546 2.471628 3.417214 13 H 2.720412 3.068536 3.715446 3.415702 4.241659 14 H 2.707387 2.463538 3.688760 2.685012 3.682378 15 H 3.427850 3.689019 4.234063 2.688786 3.680687 16 C 1.459637 2.106458 2.106448 3.771310 4.034884 17 N 2.619250 3.173504 3.173466 4.868944 5.151001 18 N 1.525023 2.130842 2.130834 1.512280 2.133842 6 7 8 9 10 6 H 0.000000 7 H 1.785439 0.000000 8 C 2.686929 3.417216 0.000000 9 H 3.682272 4.241653 1.089809 0.000000 10 H 2.442646 3.680776 1.089815 1.788331 0.000000 11 H 3.019555 3.682311 1.090571 1.789191 1.787261 12 C 2.686931 2.692165 2.474650 2.701176 2.682941 13 H 3.682219 3.684215 2.701077 2.468390 3.031949 14 H 3.019724 2.443439 3.417878 3.696922 3.673275 15 H 2.442516 3.033062 2.683047 3.032272 2.428933 16 C 4.580620 4.034956 2.940847 2.581970 3.930897 17 N 5.601708 5.151110 3.678956 3.004406 4.614628 18 N 2.125715 2.133839 1.514087 2.134154 2.124984 11 12 13 14 15 11 H 0.000000 12 C 3.417877 0.000000 13 H 3.696909 1.089807 0.000000 14 H 4.240009 1.090572 1.789182 0.000000 15 H 3.673289 1.089815 1.788337 1.787260 0.000000 16 C 3.284627 2.940989 2.582256 3.284664 3.931072 17 N 4.062512 3.679176 3.004787 4.062651 4.614912 18 N 2.132735 1.514089 2.134160 2.132737 2.124980 16 17 18 16 C 0.000000 17 N 1.159723 0.000000 18 N 2.471094 3.476552 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.467743 1.000800 -0.000146 2 1 0 -0.353421 1.627631 -0.889122 3 1 0 -0.353450 1.627842 0.888684 4 6 0 1.975358 0.739625 0.000061 5 1 0 2.027197 1.360580 0.895000 6 1 0 2.792141 0.018207 0.000194 7 1 0 2.027356 1.360436 -0.894968 8 6 0 0.585475 -0.887104 1.237379 9 1 0 -0.364547 -1.421081 1.234252 10 1 0 1.415383 -1.593100 1.214587 11 1 0 0.658668 -0.250760 2.120020 12 6 0 0.585701 -0.887276 -1.237272 13 1 0 -0.364220 -1.421428 -1.234138 14 1 0 0.658817 -0.251028 -2.119989 15 1 0 1.415748 -1.593104 -1.214346 16 6 0 -1.776167 0.353833 -0.000079 17 7 0 -2.806085 -0.179297 0.000022 18 7 0 0.666740 -0.018339 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4776985 1.7563522 1.7396666 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9156663052 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000079 0.000055 0.001122 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393762143 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000329946 -0.000105543 0.000474314 2 1 -0.000113960 0.000010857 0.000047386 3 1 0.000071192 0.000076955 -0.000065772 4 6 -0.000051128 0.000199818 0.000031862 5 1 0.000002841 0.000051036 -0.000071577 6 1 -0.000001313 0.000051520 0.000027337 7 1 -0.000082913 0.000020306 -0.000018917 8 6 0.000020288 -0.000035284 0.000037172 9 1 -0.000010639 -0.000106975 -0.000034927 10 1 -0.000000372 0.000029832 0.000067717 11 1 0.000009466 0.000046096 -0.000061628 12 6 0.000042192 -0.000027353 0.000029529 13 1 0.000024379 -0.000092525 -0.000055977 14 1 -0.000075307 0.000014869 -0.000010184 15 1 0.000040308 0.000046359 0.000041936 16 6 -0.000107963 0.000477328 0.000100129 17 7 0.000071026 -0.000270562 -0.000043083 18 7 -0.000168044 -0.000386732 -0.000495318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495318 RMS 0.000151857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000590736 RMS 0.000093099 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= -1.78D-05 DEPred=-1.80D-05 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 3.33D-02 DXNew= 8.4853D-01 9.9832D-02 Trust test= 9.85D-01 RLast= 3.33D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00248 0.04699 Eigenvalues --- 0.04822 0.04899 0.05044 0.05168 0.05351 Eigenvalues --- 0.05517 0.05815 0.05817 0.05858 0.05869 Eigenvalues --- 0.05895 0.05913 0.14255 0.14516 0.15673 Eigenvalues --- 0.15976 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16133 0.16613 Eigenvalues --- 0.23715 0.25461 0.28190 0.28519 0.28729 Eigenvalues --- 0.33636 0.37106 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37290 0.37626 1.36329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.42639815D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97568 0.02432 Iteration 1 RMS(Cart)= 0.00226734 RMS(Int)= 0.00000394 Iteration 2 RMS(Cart)= 0.00000410 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 2.06687 -0.00012 -0.00001 -0.00026 -0.00026 2.06660 R2 2.06687 -0.00011 -0.00001 -0.00026 -0.00026 2.06660 R3 2.75831 0.00021 0.00001 0.00062 0.00063 2.75894 R4 2.88188 0.00059 -0.00003 0.00218 0.00215 2.88402 R5 2.06075 -0.00008 0.00002 -0.00030 -0.00028 2.06047 R6 2.05935 -0.00005 0.00001 -0.00018 -0.00017 2.05918 R7 2.06074 -0.00008 0.00002 -0.00029 -0.00028 2.06047 R8 2.85780 -0.00035 0.00008 -0.00158 -0.00150 2.85629 R9 2.05944 -0.00010 0.00001 -0.00031 -0.00029 2.05915 R10 2.05945 -0.00007 0.00001 -0.00025 -0.00024 2.05922 R11 2.06088 -0.00008 0.00002 -0.00028 -0.00026 2.06062 R12 2.86121 -0.00002 0.00007 -0.00044 -0.00037 2.86084 R13 2.05944 -0.00009 0.00001 -0.00030 -0.00029 2.05915 R14 2.06088 -0.00008 0.00002 -0.00028 -0.00026 2.06062 R15 2.05945 -0.00007 0.00001 -0.00025 -0.00024 2.05922 R16 2.86121 -0.00002 0.00007 -0.00045 -0.00038 2.86084 R17 2.19156 -0.00028 0.00001 -0.00024 -0.00023 2.19132 A1 1.89761 -0.00005 0.00013 -0.00106 -0.00093 1.89668 A2 1.92597 -0.00003 -0.00012 0.00046 0.00034 1.92631 A3 1.88107 0.00005 0.00002 0.00016 0.00018 1.88125 A4 1.92596 -0.00003 -0.00012 0.00048 0.00036 1.92632 A5 1.88106 0.00005 0.00002 0.00018 0.00020 1.88126 A6 1.95049 0.00003 0.00008 -0.00026 -0.00018 1.95031 A7 1.91902 0.00002 0.00001 0.00003 0.00004 1.91906 A8 1.92531 0.00003 -0.00001 0.00041 0.00039 1.92570 A9 1.90346 -0.00002 -0.00001 -0.00004 -0.00005 1.90341 A10 1.91902 0.00002 0.00001 0.00003 0.00004 1.91906 A11 1.89312 -0.00005 0.00001 -0.00040 -0.00039 1.89273 A12 1.90346 -0.00002 -0.00001 -0.00004 -0.00005 1.90341 A13 1.92449 -0.00004 0.00000 -0.00032 -0.00032 1.92417 A14 1.92487 -0.00002 0.00001 -0.00013 -0.00011 1.92476 A15 1.90243 0.00006 0.00002 0.00028 0.00031 1.90274 A16 1.92177 -0.00002 0.00001 -0.00020 -0.00020 1.92157 A17 1.88993 0.00002 -0.00004 0.00024 0.00021 1.89014 A18 1.89972 0.00001 -0.00001 0.00014 0.00013 1.89984 A19 1.92486 -0.00002 0.00001 -0.00012 -0.00010 1.92476 A20 1.92450 -0.00004 0.00000 -0.00033 -0.00032 1.92418 A21 1.90243 0.00006 0.00002 0.00027 0.00030 1.90273 A22 1.92177 -0.00002 0.00001 -0.00020 -0.00019 1.92158 A23 1.89972 0.00001 -0.00001 0.00014 0.00013 1.89984 A24 1.88992 0.00002 -0.00004 0.00025 0.00021 1.89014 A25 1.88471 -0.00001 -0.00005 -0.00012 -0.00017 1.88454 A26 1.92155 0.00002 0.00006 0.00021 0.00027 1.92181 A27 1.92158 0.00002 0.00006 0.00016 0.00022 1.92180 A28 1.91134 -0.00003 -0.00005 -0.00033 -0.00038 1.91096 A29 1.91133 -0.00003 -0.00005 -0.00032 -0.00037 1.91096 A30 1.91310 0.00003 0.00002 0.00039 0.00041 1.91351 A31 3.12544 -0.00008 -0.00006 -0.00130 -0.00136 3.12408 A32 3.15066 0.00005 0.00003 0.00077 0.00080 3.15147 D1 1.02270 -0.00001 0.00008 -0.00080 -0.00072 1.02198 D2 3.10869 -0.00004 0.00003 -0.00115 -0.00113 3.10756 D3 -1.06330 0.00002 0.00013 -0.00043 -0.00030 -1.06360 D4 -1.02252 0.00001 -0.00009 0.00027 0.00017 -1.02235 D5 1.06347 -0.00003 -0.00014 -0.00009 -0.00023 1.06324 D6 -3.10852 0.00004 -0.00004 0.00064 0.00060 -3.10793 D7 -3.14150 0.00000 -0.00001 -0.00028 -0.00029 3.14140 D8 -1.05550 -0.00003 -0.00006 -0.00064 -0.00070 -1.05620 D9 1.05569 0.00003 0.00004 0.00009 0.00013 1.05582 D10 1.05177 0.00001 -0.00002 0.00029 0.00026 1.05203 D11 -1.04067 0.00001 -0.00004 0.00030 0.00026 -1.04041 D12 -3.13895 0.00001 -0.00001 0.00022 0.00021 -3.13873 D13 3.14157 0.00000 -0.00001 0.00006 0.00005 -3.14157 D14 1.04913 0.00000 -0.00003 0.00007 0.00005 1.04918 D15 -1.04915 0.00000 0.00000 0.00000 0.00000 -1.04915 D16 -1.05182 -0.00001 0.00000 -0.00016 -0.00016 -1.05198 D17 3.13893 -0.00001 -0.00001 -0.00015 -0.00016 3.13877 D18 1.04065 -0.00001 0.00002 -0.00022 -0.00021 1.04044 D19 1.06150 0.00004 0.00023 0.00459 0.00482 1.06632 D20 3.13123 0.00002 0.00017 0.00437 0.00454 3.13577 D21 -1.05476 -0.00001 0.00010 0.00401 0.00411 -1.05065 D22 -3.12776 0.00004 0.00022 0.00452 0.00474 -3.12302 D23 -1.05804 0.00002 0.00017 0.00429 0.00446 -1.05358 D24 1.03916 -0.00002 0.00010 0.00393 0.00403 1.04319 D25 -1.03868 0.00003 0.00020 0.00449 0.00470 -1.03399 D26 1.03104 0.00001 0.00015 0.00427 0.00441 1.03545 D27 3.12824 -0.00002 0.00008 0.00391 0.00398 3.13222 D28 -1.06171 -0.00004 -0.00023 -0.00430 -0.00453 -1.06624 D29 -3.13144 -0.00002 -0.00017 -0.00406 -0.00423 -3.13567 D30 1.05454 0.00001 -0.00010 -0.00369 -0.00379 1.05074 D31 1.03847 -0.00003 -0.00020 -0.00420 -0.00440 1.03407 D32 -1.03126 -0.00001 -0.00015 -0.00395 -0.00410 -1.03536 D33 -3.12847 0.00003 -0.00008 -0.00359 -0.00366 -3.13213 D34 3.12754 -0.00004 -0.00022 -0.00421 -0.00444 3.12311 D35 1.05781 -0.00002 -0.00017 -0.00397 -0.00413 1.05367 D36 -1.03940 0.00002 -0.00010 -0.00360 -0.00370 -1.04309 Item Value Threshold Converged? Maximum Force 0.000591 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.007856 0.001800 NO RMS Displacement 0.002267 0.001200 NO Predicted change in Energy=-1.862921D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265998 1.671657 1.234914 2 1 0 1.358796 1.632518 1.220051 3 1 0 -0.092256 1.119733 2.108408 4 6 0 0.278488 -0.464919 0.021466 5 1 0 -0.092900 -0.960070 0.919109 6 1 0 -0.080874 -0.985258 -0.865942 7 1 0 1.368621 -0.443243 0.024210 8 6 0 -1.757006 0.934518 -0.019683 9 1 0 -2.124744 1.960088 -0.037525 10 1 0 -2.087745 0.399771 -0.909672 11 1 0 -2.107855 0.422731 0.876989 12 6 0 0.263571 1.649035 -1.256940 13 1 0 -0.111891 2.671876 -1.269953 14 1 0 1.353910 1.646801 -1.242794 15 1 0 -0.100752 1.102493 -2.126413 16 6 0 -0.192244 3.056905 1.286004 17 7 0 -0.567365 4.153962 1.306471 18 7 0 -0.243252 0.953277 -0.011584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093599 0.000000 3 H 1.093599 1.776986 0.000000 4 C 2.457146 2.646302 2.646489 0.000000 5 H 2.674794 2.986553 2.395833 1.090352 0.000000 6 H 3.404865 3.643730 3.643882 1.089672 1.785268 7 H 2.674767 2.395603 2.986794 1.090352 1.789971 8 C 2.491973 3.425254 2.708223 2.470497 2.690733 9 H 2.723590 3.718044 3.072822 3.414626 3.683866 10 H 3.428856 4.234859 3.689056 2.685846 3.028698 11 H 2.706124 3.687675 2.462691 2.685978 2.444168 12 C 2.491957 2.708371 3.425250 2.470494 3.416092 13 H 2.723526 3.072995 3.717910 3.414621 4.240682 14 H 2.706142 2.462891 3.687784 2.685934 3.682778 15 H 3.428844 3.689177 4.234865 2.685886 3.678237 16 C 1.459969 2.106882 2.106889 3.771457 4.034919 17 N 2.619438 3.174153 3.174174 4.868344 5.150582 18 N 1.526159 2.131865 2.131871 1.511485 2.133001 6 7 8 9 10 6 H 0.000000 7 H 1.785270 0.000000 8 C 2.685351 3.416094 0.000000 9 H 3.679503 4.240686 1.089653 0.000000 10 H 2.438800 3.678217 1.089690 1.787904 0.000000 11 H 3.021405 3.682802 1.090432 1.788880 1.786922 12 C 2.685334 2.690745 2.474686 2.699588 2.685134 13 H 3.679512 3.683848 2.699628 2.465177 3.032534 14 H 3.021316 2.444135 3.417769 3.694842 3.675737 15 H 2.438828 3.028785 2.685089 3.032403 2.433602 16 C 4.580650 4.034781 2.942418 2.586367 3.933737 17 N 5.600681 5.150391 3.679504 3.007464 4.617012 18 N 2.124667 2.132999 1.513892 2.134093 2.124874 11 12 13 14 15 11 H 0.000000 12 C 3.417768 0.000000 13 H 3.694846 1.089654 0.000000 14 H 4.239769 1.090433 1.788879 0.000000 15 H 3.675726 1.089690 1.787907 1.786924 0.000000 16 C 3.282642 2.942181 2.586043 3.282348 3.933534 17 N 4.059514 3.679156 3.006991 4.059052 4.616697 18 N 2.132554 1.513889 2.134087 2.132552 2.124871 16 17 18 16 C 0.000000 17 N 1.159599 0.000000 18 N 2.472162 3.476593 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468549 1.001471 0.000158 2 1 0 -0.354227 1.628866 -0.888248 3 1 0 -0.354213 1.628617 0.888738 4 6 0 1.974602 0.739599 -0.000177 5 1 0 2.026530 1.360209 0.894816 6 1 0 2.791231 0.018140 -0.000318 7 1 0 2.026259 1.360255 -0.895155 8 6 0 0.586637 -0.886884 1.237345 9 1 0 -0.360925 -1.424886 1.232697 10 1 0 1.419314 -1.589484 1.216700 11 1 0 0.655428 -0.250146 2.119884 12 6 0 0.586286 -0.886853 -1.237341 13 1 0 -0.361319 -1.424780 -1.232480 14 1 0 0.654918 -0.250104 -2.119885 15 1 0 1.418915 -1.589516 -1.216902 16 6 0 -1.777090 0.353991 0.000071 17 7 0 -2.805909 -0.180986 -0.000025 18 7 0 0.666876 -0.018318 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4770763 1.7562160 1.7394633 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9065511124 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000044 -0.000048 -0.000263 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763550 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096833 0.000014113 0.000167807 2 1 -0.000033215 0.000037161 -0.000068736 3 1 -0.000061592 0.000025778 -0.000051003 4 6 0.000010613 0.000020104 0.000030660 5 1 0.000011646 -0.000036973 0.000006334 6 1 0.000012354 -0.000037734 -0.000001365 7 1 0.000018261 -0.000034844 0.000001430 8 6 -0.000004116 0.000059105 0.000054901 9 1 -0.000018851 0.000006294 0.000007919 10 1 0.000008663 -0.000004746 -0.000031564 11 1 -0.000007731 -0.000014582 0.000010637 12 6 0.000018332 0.000066376 0.000037834 13 1 0.000010116 0.000014842 -0.000011337 14 1 0.000018209 -0.000005147 -0.000005029 15 1 -0.000025822 -0.000017618 -0.000010364 16 6 0.000013834 -0.000094748 -0.000029090 17 7 -0.000008751 0.000021114 -0.000000502 18 7 -0.000058784 -0.000018495 -0.000108532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167807 RMS 0.000043205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103124 RMS 0.000026671 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= -1.41D-06 DEPred=-1.86D-06 R= 7.55D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 8.4853D-01 5.5824D-02 Trust test= 7.55D-01 RLast= 1.86D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00281 0.04556 Eigenvalues --- 0.04818 0.04902 0.05044 0.05293 0.05516 Eigenvalues --- 0.05742 0.05814 0.05841 0.05872 0.05893 Eigenvalues --- 0.05905 0.05941 0.14257 0.14380 0.15103 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16075 0.16327 0.16739 Eigenvalues --- 0.22027 0.25825 0.28482 0.28520 0.30578 Eigenvalues --- 0.33631 0.36690 0.37219 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.37256 0.38085 1.36233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.42328438D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81357 0.18985 -0.00342 Iteration 1 RMS(Cart)= 0.00087939 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06660 -0.00003 0.00005 -0.00015 -0.00010 2.06650 R2 2.06660 -0.00003 0.00005 -0.00015 -0.00010 2.06650 R3 2.75894 -0.00007 -0.00012 -0.00002 -0.00014 2.75880 R4 2.88402 0.00002 -0.00040 0.00061 0.00021 2.88423 R5 2.06047 0.00002 0.00005 -0.00003 0.00002 2.06049 R6 2.05918 0.00001 0.00003 -0.00001 0.00002 2.05921 R7 2.06047 0.00002 0.00005 -0.00003 0.00002 2.06049 R8 2.85629 0.00010 0.00027 -0.00007 0.00020 2.85649 R9 2.05915 0.00001 0.00005 -0.00005 0.00001 2.05915 R10 2.05922 0.00003 0.00004 0.00000 0.00004 2.05926 R11 2.06062 0.00002 0.00005 -0.00002 0.00003 2.06064 R12 2.86084 0.00002 0.00006 0.00000 0.00006 2.86090 R13 2.05915 0.00001 0.00005 -0.00005 0.00000 2.05915 R14 2.06062 0.00002 0.00005 -0.00002 0.00003 2.06064 R15 2.05922 0.00003 0.00004 0.00000 0.00004 2.05926 R16 2.86084 0.00002 0.00006 0.00001 0.00007 2.86091 R17 2.19132 0.00002 0.00004 -0.00004 0.00000 2.19132 A1 1.89668 0.00008 0.00016 0.00055 0.00070 1.89738 A2 1.92631 0.00003 -0.00005 -0.00001 -0.00006 1.92625 A3 1.88125 -0.00003 -0.00004 -0.00006 -0.00009 1.88115 A4 1.92632 0.00003 -0.00005 -0.00003 -0.00008 1.92624 A5 1.88126 -0.00003 -0.00004 -0.00007 -0.00011 1.88115 A6 1.95031 -0.00007 0.00002 -0.00035 -0.00033 1.94998 A7 1.91906 -0.00004 -0.00001 -0.00016 -0.00017 1.91889 A8 1.92570 -0.00004 -0.00007 -0.00010 -0.00017 1.92553 A9 1.90341 0.00004 0.00001 0.00015 0.00017 1.90358 A10 1.91906 -0.00004 -0.00001 -0.00016 -0.00017 1.91889 A11 1.89273 0.00004 0.00007 0.00011 0.00018 1.89291 A12 1.90341 0.00004 0.00001 0.00016 0.00017 1.90358 A13 1.92417 0.00000 0.00006 -0.00010 -0.00004 1.92414 A14 1.92476 -0.00001 0.00002 -0.00002 0.00000 1.92476 A15 1.90274 0.00003 -0.00006 0.00025 0.00019 1.90292 A16 1.92157 0.00001 0.00004 -0.00003 0.00001 1.92158 A17 1.89014 -0.00003 -0.00003 -0.00015 -0.00019 1.88995 A18 1.89984 0.00000 -0.00002 0.00005 0.00003 1.89987 A19 1.92476 -0.00001 0.00002 -0.00002 0.00000 1.92476 A20 1.92418 0.00000 0.00006 -0.00010 -0.00004 1.92414 A21 1.90273 0.00003 -0.00006 0.00026 0.00020 1.90293 A22 1.92158 0.00001 0.00004 -0.00003 0.00000 1.92158 A23 1.89984 0.00000 -0.00002 0.00005 0.00003 1.89987 A24 1.89014 -0.00003 -0.00003 -0.00015 -0.00019 1.88995 A25 1.88454 0.00000 0.00004 -0.00016 -0.00012 1.88441 A26 1.92181 -0.00002 -0.00006 -0.00013 -0.00019 1.92162 A27 1.92180 -0.00001 -0.00005 -0.00011 -0.00015 1.92164 A28 1.91096 0.00001 0.00008 0.00009 0.00016 1.91112 A29 1.91096 0.00001 0.00007 0.00009 0.00016 1.91112 A30 1.91351 0.00001 -0.00008 0.00022 0.00014 1.91365 A31 3.12408 -0.00001 0.00026 -0.00049 -0.00023 3.12385 A32 3.15147 0.00000 -0.00015 0.00025 0.00010 3.15157 D1 1.02198 0.00003 0.00012 0.00061 0.00073 1.02271 D2 3.10756 0.00003 0.00021 0.00054 0.00074 3.10831 D3 -1.06360 0.00003 0.00004 0.00066 0.00070 -1.06290 D4 -1.02235 -0.00003 -0.00002 0.00003 0.00001 -1.02234 D5 1.06324 -0.00002 0.00006 -0.00004 0.00002 1.06326 D6 -3.10793 -0.00003 -0.00010 0.00008 -0.00002 -3.10795 D7 3.14140 0.00000 0.00006 0.00033 0.00039 -3.14140 D8 -1.05620 0.00001 0.00014 0.00026 0.00040 -1.05580 D9 1.05582 0.00000 -0.00003 0.00039 0.00036 1.05618 D10 1.05203 0.00000 -0.00005 -0.00002 -0.00007 1.05196 D11 -1.04041 0.00001 -0.00004 0.00018 0.00014 -1.04027 D12 -3.13873 -0.00001 -0.00004 -0.00020 -0.00024 -3.13897 D13 -3.14157 0.00000 -0.00001 -0.00006 -0.00007 3.14155 D14 1.04918 0.00001 -0.00001 0.00015 0.00014 1.04932 D15 -1.04915 -0.00001 0.00000 -0.00023 -0.00023 -1.04938 D16 -1.05198 0.00000 0.00003 -0.00010 -0.00007 -1.05205 D17 3.13877 0.00001 0.00003 0.00011 0.00014 3.13891 D18 1.04044 -0.00001 0.00004 -0.00027 -0.00023 1.04021 D19 1.06632 -0.00001 -0.00093 -0.00061 -0.00154 1.06478 D20 3.13577 -0.00001 -0.00087 -0.00084 -0.00171 3.13406 D21 -1.05065 0.00001 -0.00078 -0.00054 -0.00132 -1.05197 D22 -3.12302 -0.00001 -0.00091 -0.00067 -0.00159 -3.12461 D23 -1.05358 -0.00002 -0.00085 -0.00090 -0.00175 -1.05533 D24 1.04319 0.00001 -0.00076 -0.00060 -0.00136 1.04182 D25 -1.03399 -0.00001 -0.00090 -0.00077 -0.00167 -1.03566 D26 1.03545 -0.00002 -0.00084 -0.00099 -0.00183 1.03362 D27 3.13222 0.00000 -0.00075 -0.00069 -0.00145 3.13077 D28 -1.06624 0.00001 0.00088 0.00054 0.00141 -1.06483 D29 -3.13567 0.00001 0.00081 0.00075 0.00156 -3.13411 D30 1.05074 -0.00001 0.00072 0.00045 0.00117 1.05192 D31 1.03407 0.00002 0.00085 0.00070 0.00155 1.03562 D32 -1.03536 0.00002 0.00078 0.00091 0.00169 -1.03367 D33 -3.13213 -0.00001 0.00069 0.00061 0.00131 -3.13083 D34 3.12311 0.00001 0.00086 0.00060 0.00146 3.12456 D35 1.05367 0.00002 0.00079 0.00081 0.00160 1.05528 D36 -1.04309 -0.00001 0.00070 0.00051 0.00122 -1.04188 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003206 0.001800 NO RMS Displacement 0.000879 0.001200 YES Predicted change in Energy=-2.348582D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.266088 1.671744 1.234904 2 1 0 1.358846 1.633151 1.219598 3 1 0 -0.092244 1.119851 2.108320 4 6 0 0.278581 -0.465047 0.021703 5 1 0 -0.092716 -0.960172 0.919414 6 1 0 -0.080693 -0.985740 -0.865548 7 1 0 1.368729 -0.443545 0.024445 8 6 0 -1.756998 0.934716 -0.019533 9 1 0 -2.124782 1.960299 -0.035829 10 1 0 -2.087768 0.401310 -0.910344 11 1 0 -2.107821 0.421561 0.876385 12 6 0 0.263771 1.649068 -1.256936 13 1 0 -0.110380 2.672398 -1.269393 14 1 0 1.354128 1.645424 -1.243486 15 1 0 -0.101820 1.103300 -2.126394 16 6 0 -0.192725 3.056736 1.285717 17 7 0 -0.568488 4.153581 1.305733 18 7 0 -0.243207 0.953238 -0.011638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093547 0.000000 3 H 1.093547 1.777349 0.000000 4 C 2.457212 2.646575 2.646391 0.000000 5 H 2.674931 2.987050 2.395829 1.090365 0.000000 6 H 3.405052 3.643994 3.643836 1.089685 1.785185 7 H 2.674973 2.396071 2.986836 1.090364 1.789887 8 C 2.491927 3.425163 2.708032 2.470752 2.691107 9 H 2.722918 3.717363 3.071634 3.414932 3.683874 10 H 3.428808 4.234765 3.689275 2.686799 3.030161 11 H 2.706832 3.688296 2.463295 2.685418 2.443704 12 C 2.491945 2.707889 3.425167 2.470752 3.416389 13 H 2.722965 3.071438 3.717483 3.414935 4.241079 14 H 2.706833 2.463119 3.688201 2.685441 3.682476 15 H 3.428820 3.689166 4.234757 2.686771 3.678987 16 C 1.459895 2.106736 2.106726 3.771315 4.034815 17 N 2.619360 3.174051 3.174031 4.868057 5.150347 18 N 1.526270 2.131853 2.131847 1.511590 2.133223 6 7 8 9 10 6 H 0.000000 7 H 1.785185 0.000000 8 C 2.685869 3.416388 0.000000 9 H 3.680473 4.241075 1.089656 0.000000 10 H 2.440136 3.678992 1.089713 1.787902 0.000000 11 H 3.020608 3.682474 1.090446 1.788892 1.786955 12 C 2.685898 2.691078 2.474868 2.700584 2.684541 13 H 3.680482 3.683868 2.700563 2.467100 3.032627 14 H 3.020691 2.443697 3.417934 3.695997 3.674976 15 H 2.440137 3.030074 2.684566 3.032702 2.432192 16 C 4.580623 4.034962 2.941700 2.584860 3.932577 17 N 5.600449 5.150542 3.678312 3.005383 4.615057 18 N 2.124902 2.133224 1.513925 2.134263 2.124782 11 12 13 14 15 11 H 0.000000 12 C 3.417935 0.000000 13 H 3.695998 1.089656 0.000000 14 H 4.239904 1.090446 1.788890 0.000000 15 H 3.674981 1.089713 1.787902 1.786955 0.000000 16 C 3.283184 2.941939 2.585166 3.283508 3.932769 17 N 4.059785 3.678657 3.005834 4.060273 4.615353 18 N 2.132615 1.513927 2.134269 2.132616 2.124783 16 17 18 16 C 0.000000 17 N 1.159598 0.000000 18 N 2.471919 3.476129 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468298 1.001786 -0.000157 2 1 0 -0.353877 1.628570 -0.888917 3 1 0 -0.353893 1.628815 0.888432 4 6 0 1.974846 0.739232 0.000175 5 1 0 2.026793 1.359958 0.895102 6 1 0 2.791460 0.017737 0.000332 7 1 0 2.027074 1.359887 -0.894785 8 6 0 0.585753 -0.886877 1.237433 9 1 0 -0.362672 -1.423370 1.233432 10 1 0 1.417285 -1.590850 1.216208 11 1 0 0.656172 -0.250267 2.119953 12 6 0 0.586103 -0.886909 -1.237435 13 1 0 -0.362297 -1.423447 -1.233667 14 1 0 0.656718 -0.250314 -2.119951 15 1 0 1.417664 -1.590842 -1.215984 16 6 0 -1.776778 0.354349 -0.000068 17 7 0 -2.805465 -0.180879 0.000022 18 7 0 0.666867 -0.018459 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766396 1.7564930 1.7397626 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9094664625 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 0.000060 0.000117 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763812 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042021 0.000010112 0.000073721 2 1 -0.000006566 0.000006039 -0.000025382 3 1 -0.000022117 0.000001455 -0.000016134 4 6 -0.000004590 0.000013958 -0.000000207 5 1 -0.000001868 -0.000007188 0.000006759 6 1 -0.000000992 -0.000011991 -0.000009237 7 1 0.000010094 -0.000002882 0.000000449 8 6 0.000003196 0.000002146 0.000003996 9 1 0.000002411 0.000008136 -0.000003620 10 1 -0.000002863 -0.000006364 -0.000010746 11 1 0.000001898 -0.000005556 0.000007550 12 6 0.000001852 0.000002230 0.000009063 13 1 -0.000008517 0.000006097 0.000003798 14 1 0.000007822 -0.000003750 0.000003540 15 1 -0.000005352 -0.000006404 -0.000009715 16 6 0.000007076 -0.000030356 -0.000010333 17 7 -0.000005287 0.000026421 0.000005483 18 7 -0.000018222 -0.000002103 -0.000028984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073721 RMS 0.000015685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033174 RMS 0.000008314 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= -2.62D-07 DEPred=-2.35D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 6.72D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00308 0.04637 Eigenvalues --- 0.04865 0.04914 0.05045 0.05257 0.05446 Eigenvalues --- 0.05562 0.05785 0.05813 0.05839 0.05870 Eigenvalues --- 0.05894 0.05912 0.13378 0.14282 0.14556 Eigenvalues --- 0.15906 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16061 0.16196 0.17073 Eigenvalues --- 0.21840 0.25875 0.28463 0.28522 0.30570 Eigenvalues --- 0.33282 0.36642 0.37221 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37246 Eigenvalues --- 0.37251 0.37854 1.36672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.38155491D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08280 -0.07662 -0.01248 0.00630 Iteration 1 RMS(Cart)= 0.00030667 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06650 -0.00001 -0.00001 -0.00002 -0.00003 2.06647 R2 2.06650 -0.00001 -0.00001 -0.00002 -0.00003 2.06647 R3 2.75880 0.00000 0.00000 -0.00001 -0.00001 2.75879 R4 2.88423 0.00003 0.00002 0.00016 0.00018 2.88441 R5 2.06049 0.00001 0.00000 0.00002 0.00002 2.06051 R6 2.05921 0.00001 0.00000 0.00003 0.00004 2.05924 R7 2.06049 0.00001 0.00000 0.00002 0.00003 2.06052 R8 2.85649 0.00001 0.00003 0.00000 0.00003 2.85652 R9 2.05915 0.00001 0.00000 0.00001 0.00001 2.05917 R10 2.05926 0.00001 0.00001 0.00003 0.00004 2.05930 R11 2.06064 0.00001 0.00000 0.00001 0.00002 2.06066 R12 2.86090 0.00000 0.00002 -0.00004 -0.00002 2.86088 R13 2.05915 0.00001 0.00000 0.00002 0.00002 2.05917 R14 2.06064 0.00001 0.00000 0.00001 0.00002 2.06066 R15 2.05926 0.00001 0.00001 0.00003 0.00004 2.05930 R16 2.86091 -0.00001 0.00002 -0.00006 -0.00003 2.86087 R17 2.19132 0.00003 0.00000 0.00002 0.00002 2.19134 A1 1.89738 0.00003 0.00009 0.00025 0.00034 1.89772 A2 1.92625 0.00001 -0.00003 0.00002 -0.00001 1.92624 A3 1.88115 -0.00002 0.00000 -0.00015 -0.00015 1.88100 A4 1.92624 0.00001 -0.00004 0.00006 0.00003 1.92627 A5 1.88115 -0.00002 0.00000 -0.00013 -0.00013 1.88102 A6 1.94998 0.00000 -0.00001 -0.00006 -0.00006 1.94992 A7 1.91889 -0.00001 -0.00001 -0.00004 -0.00005 1.91885 A8 1.92553 0.00000 -0.00002 -0.00003 -0.00005 1.92548 A9 1.90358 0.00000 0.00001 0.00002 0.00003 1.90361 A10 1.91889 -0.00001 -0.00001 -0.00004 -0.00005 1.91885 A11 1.89291 0.00001 0.00002 0.00007 0.00009 1.89300 A12 1.90358 0.00000 0.00001 0.00001 0.00003 1.90361 A13 1.92414 0.00000 0.00000 0.00000 0.00000 1.92413 A14 1.92476 0.00001 0.00000 0.00005 0.00005 1.92481 A15 1.90292 -0.00001 0.00002 -0.00004 -0.00002 1.90291 A16 1.92158 0.00000 0.00000 0.00001 0.00001 1.92159 A17 1.88995 0.00000 -0.00002 0.00001 -0.00002 1.88993 A18 1.89987 -0.00001 0.00000 -0.00003 -0.00003 1.89984 A19 1.92476 0.00001 0.00000 0.00005 0.00005 1.92481 A20 1.92414 0.00000 0.00000 0.00000 0.00000 1.92413 A21 1.90293 -0.00001 0.00002 -0.00006 -0.00003 1.90290 A22 1.92158 0.00000 0.00000 0.00002 0.00002 1.92160 A23 1.89987 -0.00001 0.00000 -0.00003 -0.00002 1.89985 A24 1.88995 0.00000 -0.00002 0.00001 -0.00001 1.88994 A25 1.88441 0.00000 -0.00002 -0.00003 -0.00006 1.88436 A26 1.92162 0.00000 0.00000 0.00002 0.00002 1.92164 A27 1.92164 0.00000 0.00000 -0.00003 -0.00003 1.92161 A28 1.91112 0.00000 0.00000 0.00002 0.00002 1.91115 A29 1.91112 0.00000 0.00000 0.00003 0.00003 1.91115 A30 1.91365 0.00000 0.00002 0.00000 0.00001 1.91367 A31 3.12385 0.00001 -0.00004 0.00024 0.00020 3.12405 A32 3.15157 0.00000 0.00002 -0.00010 -0.00008 3.15149 D1 1.02271 0.00001 0.00008 -0.00045 -0.00037 1.02233 D2 3.10831 0.00001 0.00006 -0.00043 -0.00037 3.10794 D3 -1.06290 0.00000 0.00009 -0.00045 -0.00036 -1.06326 D4 -1.02234 -0.00001 -0.00002 -0.00060 -0.00062 -1.02296 D5 1.06326 -0.00001 -0.00004 -0.00058 -0.00062 1.06265 D6 -3.10795 -0.00001 -0.00001 -0.00060 -0.00060 -3.10855 D7 -3.14140 0.00000 0.00003 -0.00056 -0.00053 3.14126 D8 -1.05580 0.00000 0.00001 -0.00054 -0.00052 -1.05632 D9 1.05618 0.00000 0.00004 -0.00055 -0.00051 1.05567 D10 1.05196 0.00000 -0.00001 0.00012 0.00011 1.05207 D11 -1.04027 0.00000 0.00000 0.00010 0.00010 -1.04017 D12 -3.13897 0.00000 -0.00002 0.00007 0.00005 -3.13892 D13 3.14155 0.00000 -0.00001 0.00013 0.00012 -3.14151 D14 1.04932 0.00000 0.00001 0.00011 0.00012 1.04943 D15 -1.04938 0.00000 -0.00002 0.00008 0.00007 -1.04932 D16 -1.05205 0.00000 -0.00001 0.00014 0.00013 -1.05191 D17 3.13891 0.00000 0.00001 0.00012 0.00013 3.13903 D18 1.04021 0.00000 -0.00002 0.00009 0.00008 1.04028 D19 1.06478 0.00000 -0.00004 0.00026 0.00023 1.06501 D20 3.13406 0.00000 -0.00007 0.00025 0.00018 3.13424 D21 -1.05197 0.00000 -0.00006 0.00030 0.00024 -1.05173 D22 -3.12461 0.00000 -0.00004 0.00025 0.00020 -3.12441 D23 -1.05533 0.00000 -0.00007 0.00023 0.00016 -1.05517 D24 1.04182 0.00000 -0.00006 0.00028 0.00022 1.04204 D25 -1.03566 0.00000 -0.00006 0.00025 0.00019 -1.03546 D26 1.03362 0.00000 -0.00009 0.00024 0.00015 1.03377 D27 3.13077 0.00000 -0.00008 0.00029 0.00021 3.13098 D28 -1.06483 0.00000 0.00003 -0.00012 -0.00009 -1.06492 D29 -3.13411 0.00000 0.00006 -0.00008 -0.00002 -3.13413 D30 1.05192 0.00000 0.00005 -0.00012 -0.00008 1.05184 D31 1.03562 0.00000 0.00005 -0.00011 -0.00006 1.03555 D32 -1.03367 0.00000 0.00008 -0.00007 0.00001 -1.03366 D33 -3.13083 0.00000 0.00007 -0.00011 -0.00005 -3.13087 D34 3.12456 0.00000 0.00004 -0.00010 -0.00006 3.12450 D35 1.05528 0.00000 0.00006 -0.00006 0.00001 1.05528 D36 -1.04188 0.00000 0.00005 -0.00010 -0.00005 -1.04193 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001554 0.001800 YES RMS Displacement 0.000307 0.001200 YES Predicted change in Energy=-2.159320D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0935 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0935 -DE/DX = 0.0 ! ! R3 R(1,16) 1.4599 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5263 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0904 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,7) 1.0904 -DE/DX = 0.0 ! ! R8 R(4,18) 1.5116 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0897 -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(8,18) 1.5139 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0904 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0897 -DE/DX = 0.0 ! ! R16 R(12,18) 1.5139 -DE/DX = 0.0 ! ! R17 R(16,17) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.712 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.3662 -DE/DX = 0.0 ! ! A3 A(2,1,18) 107.7822 -DE/DX = 0.0 ! ! A4 A(3,1,16) 110.3654 -DE/DX = 0.0 ! ! A5 A(3,1,18) 107.7818 -DE/DX = 0.0 ! ! A6 A(16,1,18) 111.7257 -DE/DX = 0.0 ! ! A7 A(5,4,6) 109.9444 -DE/DX = 0.0 ! ! A8 A(5,4,7) 110.3248 -DE/DX = 0.0 ! ! A9 A(5,4,18) 109.0671 -DE/DX = 0.0 ! ! A10 A(6,4,7) 109.9445 -DE/DX = 0.0 ! ! A11 A(6,4,18) 108.4558 -DE/DX = 0.0 ! ! A12 A(7,4,18) 109.0671 -DE/DX = 0.0 ! ! A13 A(9,8,10) 110.2449 -DE/DX = 0.0 ! ! A14 A(9,8,11) 110.2806 -DE/DX = 0.0 ! ! A15 A(9,8,18) 109.0296 -DE/DX = 0.0 ! ! A16 A(10,8,11) 110.0985 -DE/DX = 0.0 ! ! A17 A(10,8,18) 108.2862 -DE/DX = 0.0 ! ! A18 A(11,8,18) 108.8546 -DE/DX = 0.0 ! ! A19 A(13,12,14) 110.2805 -DE/DX = 0.0 ! ! A20 A(13,12,15) 110.2449 -DE/DX = 0.0 ! ! A21 A(13,12,18) 109.0299 -DE/DX = 0.0 ! ! A22 A(14,12,15) 110.0984 -DE/DX = 0.0 ! ! A23 A(14,12,18) 108.8546 -DE/DX = 0.0 ! ! A24 A(15,12,18) 108.286 -DE/DX = 0.0 ! ! A25 A(1,18,4) 107.9689 -DE/DX = 0.0 ! ! A26 A(1,18,8) 110.101 -DE/DX = 0.0 ! ! A27 A(1,18,12) 110.102 -DE/DX = 0.0 ! ! A28 A(4,18,8) 109.4994 -DE/DX = 0.0 ! ! A29 A(4,18,12) 109.4993 -DE/DX = 0.0 ! ! A30 A(8,18,12) 109.6443 -DE/DX = 0.0 ! ! A31 L(1,16,17,9,-1) 178.9834 -DE/DX = 0.0 ! ! A32 L(1,16,17,9,-2) 180.5715 -DE/DX = 0.0 ! ! D1 D(2,1,18,4) 58.5967 -DE/DX = 0.0 ! ! D2 D(2,1,18,8) 178.0929 -DE/DX = 0.0 ! ! D3 D(2,1,18,12) -60.8999 -DE/DX = 0.0 ! ! D4 D(3,1,18,4) -58.5757 -DE/DX = 0.0 ! ! D5 D(3,1,18,8) 60.9204 -DE/DX = 0.0 ! ! D6 D(3,1,18,12) -178.0723 -DE/DX = 0.0 ! ! D7 D(16,1,18,4) 180.0111 -DE/DX = 0.0 ! ! D8 D(16,1,18,8) -60.4927 -DE/DX = 0.0 ! ! D9 D(16,1,18,12) 60.5146 -DE/DX = 0.0 ! ! D10 D(5,4,18,1) 60.2731 -DE/DX = 0.0 ! ! D11 D(5,4,18,8) -59.603 -DE/DX = 0.0 ! ! D12 D(5,4,18,12) -179.8497 -DE/DX = 0.0 ! ! D13 D(6,4,18,1) -180.0024 -DE/DX = 0.0 ! ! D14 D(6,4,18,8) 60.1215 -DE/DX = 0.0 ! ! D15 D(6,4,18,12) -60.1252 -DE/DX = 0.0 ! ! D16 D(7,4,18,1) -60.2778 -DE/DX = 0.0 ! ! D17 D(7,4,18,8) 179.8461 -DE/DX = 0.0 ! ! D18 D(7,4,18,12) 59.5994 -DE/DX = 0.0 ! ! D19 D(9,8,18,1) 61.0076 -DE/DX = 0.0 ! ! D20 D(9,8,18,4) 179.5684 -DE/DX = 0.0 ! ! D21 D(9,8,18,12) -60.2734 -DE/DX = 0.0 ! ! D22 D(10,8,18,1) -179.0269 -DE/DX = 0.0 ! ! D23 D(10,8,18,4) -60.4661 -DE/DX = 0.0 ! ! D24 D(10,8,18,12) 59.6921 -DE/DX = 0.0 ! ! D25 D(11,8,18,1) -59.3388 -DE/DX = 0.0 ! ! D26 D(11,8,18,4) 59.222 -DE/DX = 0.0 ! ! D27 D(11,8,18,12) 179.3801 -DE/DX = 0.0 ! ! D28 D(13,12,18,1) -61.0101 -DE/DX = 0.0 ! ! D29 D(13,12,18,4) -179.5714 -DE/DX = 0.0 ! ! D30 D(13,12,18,8) 60.2703 -DE/DX = 0.0 ! ! D31 D(14,12,18,1) 59.3364 -DE/DX = 0.0 ! ! D32 D(14,12,18,4) -59.2249 -DE/DX = 0.0 ! ! D33 D(14,12,18,8) -179.3832 -DE/DX = 0.0 ! ! D34 D(15,12,18,1) 179.0243 -DE/DX = 0.0 ! ! D35 D(15,12,18,4) 60.4629 -DE/DX = 0.0 ! ! D36 D(15,12,18,8) -59.6953 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.266088 1.671744 1.234904 2 1 0 1.358846 1.633151 1.219598 3 1 0 -0.092244 1.119851 2.108320 4 6 0 0.278581 -0.465047 0.021703 5 1 0 -0.092716 -0.960172 0.919414 6 1 0 -0.080693 -0.985740 -0.865548 7 1 0 1.368729 -0.443545 0.024445 8 6 0 -1.756998 0.934716 -0.019533 9 1 0 -2.124782 1.960299 -0.035829 10 1 0 -2.087768 0.401310 -0.910344 11 1 0 -2.107821 0.421561 0.876385 12 6 0 0.263771 1.649068 -1.256936 13 1 0 -0.110380 2.672398 -1.269393 14 1 0 1.354128 1.645424 -1.243486 15 1 0 -0.101820 1.103300 -2.126394 16 6 0 -0.192725 3.056736 1.285717 17 7 0 -0.568488 4.153581 1.305733 18 7 0 -0.243207 0.953238 -0.011638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093547 0.000000 3 H 1.093547 1.777349 0.000000 4 C 2.457212 2.646575 2.646391 0.000000 5 H 2.674931 2.987050 2.395829 1.090365 0.000000 6 H 3.405052 3.643994 3.643836 1.089685 1.785185 7 H 2.674973 2.396071 2.986836 1.090364 1.789887 8 C 2.491927 3.425163 2.708032 2.470752 2.691107 9 H 2.722918 3.717363 3.071634 3.414932 3.683874 10 H 3.428808 4.234765 3.689275 2.686799 3.030161 11 H 2.706832 3.688296 2.463295 2.685418 2.443704 12 C 2.491945 2.707889 3.425167 2.470752 3.416389 13 H 2.722965 3.071438 3.717483 3.414935 4.241079 14 H 2.706833 2.463119 3.688201 2.685441 3.682476 15 H 3.428820 3.689166 4.234757 2.686771 3.678987 16 C 1.459895 2.106736 2.106726 3.771315 4.034815 17 N 2.619360 3.174051 3.174031 4.868057 5.150347 18 N 1.526270 2.131853 2.131847 1.511590 2.133223 6 7 8 9 10 6 H 0.000000 7 H 1.785185 0.000000 8 C 2.685869 3.416388 0.000000 9 H 3.680473 4.241075 1.089656 0.000000 10 H 2.440136 3.678992 1.089713 1.787902 0.000000 11 H 3.020608 3.682474 1.090446 1.788892 1.786955 12 C 2.685898 2.691078 2.474868 2.700584 2.684541 13 H 3.680482 3.683868 2.700563 2.467100 3.032627 14 H 3.020691 2.443697 3.417934 3.695997 3.674976 15 H 2.440137 3.030074 2.684566 3.032702 2.432192 16 C 4.580623 4.034962 2.941700 2.584860 3.932577 17 N 5.600449 5.150542 3.678312 3.005383 4.615057 18 N 2.124902 2.133224 1.513925 2.134263 2.124782 11 12 13 14 15 11 H 0.000000 12 C 3.417935 0.000000 13 H 3.695998 1.089656 0.000000 14 H 4.239904 1.090446 1.788890 0.000000 15 H 3.674981 1.089713 1.787902 1.786955 0.000000 16 C 3.283184 2.941939 2.585166 3.283508 3.932769 17 N 4.059785 3.678657 3.005834 4.060273 4.615353 18 N 2.132615 1.513927 2.134269 2.132616 2.124783 16 17 18 16 C 0.000000 17 N 1.159598 0.000000 18 N 2.471919 3.476129 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468298 1.001786 -0.000157 2 1 0 -0.353877 1.628570 -0.888917 3 1 0 -0.353893 1.628815 0.888432 4 6 0 1.974846 0.739232 0.000175 5 1 0 2.026793 1.359958 0.895102 6 1 0 2.791460 0.017737 0.000332 7 1 0 2.027074 1.359887 -0.894785 8 6 0 0.585753 -0.886877 1.237433 9 1 0 -0.362672 -1.423370 1.233432 10 1 0 1.417285 -1.590850 1.216208 11 1 0 0.656172 -0.250267 2.119953 12 6 0 0.586103 -0.886909 -1.237435 13 1 0 -0.362297 -1.423447 -1.233667 14 1 0 0.656718 -0.250314 -2.119951 15 1 0 1.417664 -1.590842 -1.215984 16 6 0 -1.776778 0.354349 -0.000068 17 7 0 -2.805465 -0.180879 0.000022 18 7 0 0.666867 -0.018459 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766396 1.7564930 1.7397626 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.66835 -14.51514 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21471 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94006 -0.93739 -0.83534 -0.74402 -0.72369 Alpha occ. eigenvalues -- -0.71782 -0.66918 -0.65222 -0.61722 -0.60854 Alpha occ. eigenvalues -- -0.60038 -0.59334 -0.59177 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18181 -0.14117 -0.12381 -0.08299 -0.07809 Alpha virt. eigenvalues -- -0.07107 -0.06115 -0.04149 -0.03691 -0.03557 Alpha virt. eigenvalues -- -0.02098 -0.02022 -0.01671 0.00412 0.01294 Alpha virt. eigenvalues -- 0.02380 0.03357 0.03898 0.17190 0.27894 Alpha virt. eigenvalues -- 0.27957 0.28843 0.29388 0.34992 0.36062 Alpha virt. eigenvalues -- 0.39370 0.41895 0.44265 0.47140 0.49041 Alpha virt. eigenvalues -- 0.52000 0.52642 0.54753 0.57856 0.58817 Alpha virt. eigenvalues -- 0.60939 0.61922 0.63653 0.64205 0.66896 Alpha virt. eigenvalues -- 0.68194 0.68248 0.69545 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74516 0.77623 0.77827 0.80148 Alpha virt. eigenvalues -- 0.81862 0.82386 0.99767 1.02748 1.09797 Alpha virt. eigenvalues -- 1.24653 1.25284 1.26100 1.26314 1.29062 Alpha virt. eigenvalues -- 1.30689 1.34490 1.37105 1.45168 1.52358 Alpha virt. eigenvalues -- 1.55032 1.60009 1.60936 1.61380 1.63367 Alpha virt. eigenvalues -- 1.65754 1.66705 1.68694 1.68961 1.76404 Alpha virt. eigenvalues -- 1.77188 1.81552 1.82006 1.82652 1.83825 Alpha virt. eigenvalues -- 1.86022 1.86807 1.89078 1.89093 1.90518 Alpha virt. eigenvalues -- 1.90878 1.92031 1.94662 1.97169 2.07533 Alpha virt. eigenvalues -- 2.10271 2.11242 2.16833 2.20410 2.21351 Alpha virt. eigenvalues -- 2.31455 2.38773 2.40795 2.43291 2.43653 Alpha virt. eigenvalues -- 2.45538 2.46560 2.47906 2.49435 2.53359 Alpha virt. eigenvalues -- 2.61616 2.65559 2.67046 2.67456 2.71159 Alpha virt. eigenvalues -- 2.71236 2.73178 2.76835 2.80025 2.94406 Alpha virt. eigenvalues -- 2.99816 3.03132 3.03354 3.15007 3.19424 Alpha virt. eigenvalues -- 3.20225 3.21975 3.22348 3.23272 3.29899 Alpha virt. eigenvalues -- 3.31099 3.90482 3.97324 4.09729 4.30694 Alpha virt. eigenvalues -- 4.32287 4.33554 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.056419 0.386230 0.386237 -0.045881 -0.003099 0.003616 2 H 0.386230 0.471671 -0.020948 -0.002247 -0.000470 -0.000018 3 H 0.386237 -0.020948 0.471673 -0.002247 0.003455 -0.000018 4 C -0.045881 -0.002247 -0.002247 4.926286 0.389363 0.391935 5 H -0.003099 -0.000470 0.003455 0.389363 0.495952 -0.022244 6 H 0.003616 -0.000018 -0.000018 0.391935 -0.022244 0.488267 7 H -0.003097 0.003454 -0.000471 0.389362 -0.023095 -0.022244 8 C -0.042358 0.003579 -0.002920 -0.043510 -0.002932 -0.003011 9 H -0.006128 0.000103 -0.000257 0.003515 0.000025 -0.000007 10 H 0.003877 -0.000144 -0.000047 -0.002941 -0.000404 0.002966 11 H -0.001302 0.000015 0.003118 -0.002727 0.003107 -0.000379 12 C -0.042354 -0.002920 0.003579 -0.043509 0.003738 -0.003011 13 H -0.006124 -0.000257 0.000103 0.003515 -0.000174 -0.000007 14 H -0.001305 0.003119 0.000015 -0.002728 0.000011 -0.000379 15 H 0.003877 -0.000046 -0.000144 -0.002941 0.000032 0.002966 16 C 0.258850 -0.029246 -0.029253 0.004182 0.000126 -0.000216 17 N -0.080167 -0.000373 -0.000374 -0.000043 0.000001 0.000000 18 N 0.221279 -0.031017 -0.031018 0.234966 -0.028732 -0.028045 7 8 9 10 11 12 1 C -0.003097 -0.042358 -0.006128 0.003877 -0.001302 -0.042354 2 H 0.003454 0.003579 0.000103 -0.000144 0.000015 -0.002920 3 H -0.000471 -0.002920 -0.000257 -0.000047 0.003118 0.003579 4 C 0.389362 -0.043510 0.003515 -0.002941 -0.002727 -0.043509 5 H -0.023095 -0.002932 0.000025 -0.000404 0.003107 0.003738 6 H -0.022244 -0.003011 -0.000007 0.002966 -0.000379 -0.003011 7 H 0.495953 0.003738 -0.000174 0.000032 0.000011 -0.002932 8 C 0.003738 4.953259 0.387880 0.389954 0.388590 -0.044243 9 H -0.000174 0.387880 0.469157 -0.020523 -0.021644 -0.002682 10 H 0.000032 0.389954 -0.020523 0.490776 -0.022775 -0.003286 11 H 0.000011 0.388590 -0.021644 -0.022775 0.497743 0.003663 12 C -0.002932 -0.044243 -0.002682 -0.003286 0.003663 4.953242 13 H 0.000025 -0.002683 0.002659 -0.000363 0.000029 0.387883 14 H 0.003107 0.003663 0.000029 0.000030 -0.000188 0.388589 15 H -0.000404 -0.003286 -0.000363 0.003275 0.000030 0.389956 16 C 0.000126 -0.005728 0.009689 0.000176 -0.001204 -0.005726 17 N 0.000001 -0.001586 0.002229 0.000025 -0.000019 -0.001584 18 N -0.028732 0.229823 -0.027981 -0.028146 -0.029742 0.229823 13 14 15 16 17 18 1 C -0.006124 -0.001305 0.003877 0.258850 -0.080167 0.221279 2 H -0.000257 0.003119 -0.000046 -0.029246 -0.000373 -0.031017 3 H 0.000103 0.000015 -0.000144 -0.029253 -0.000374 -0.031018 4 C 0.003515 -0.002728 -0.002941 0.004182 -0.000043 0.234966 5 H -0.000174 0.000011 0.000032 0.000126 0.000001 -0.028732 6 H -0.000007 -0.000379 0.002966 -0.000216 0.000000 -0.028045 7 H 0.000025 0.003107 -0.000404 0.000126 0.000001 -0.028732 8 C -0.002683 0.003663 -0.003286 -0.005728 -0.001586 0.229823 9 H 0.002659 0.000029 -0.000363 0.009689 0.002229 -0.027981 10 H -0.000363 0.000030 0.003275 0.000176 0.000025 -0.028146 11 H 0.000029 -0.000188 0.000030 -0.001204 -0.000019 -0.029742 12 C 0.387883 0.388589 0.389956 -0.005726 -0.001584 0.229823 13 H 0.469165 -0.021645 -0.020524 0.009684 0.002227 -0.027981 14 H -0.021645 0.497745 -0.022775 -0.001203 -0.000019 -0.029741 15 H -0.020524 -0.022775 0.490770 0.000176 0.000025 -0.028146 16 C 0.009684 -0.001203 0.000176 4.680666 0.792327 -0.037556 17 N 0.002227 -0.000019 0.000025 0.792327 6.682904 -0.001097 18 N -0.027981 -0.029741 -0.028146 -0.037556 -0.001097 6.853181 Mulliken charges: 1 1 C -0.088571 2 H 0.219515 3 H 0.219515 4 C -0.194349 5 H 0.185338 6 H 0.189828 7 H 0.185339 8 C -0.208229 9 H 0.204471 10 H 0.187518 11 H 0.183674 12 C -0.208226 13 H 0.204467 14 H 0.183672 15 H 0.187521 16 C 0.354129 17 N -0.394477 18 N -0.411137 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.350459 4 C 0.366156 8 C 0.367434 12 C 0.367435 16 C 0.354129 17 N -0.394477 18 N -0.411137 Electronic spatial extent (au): = 802.1794 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6750 Y= 1.0109 Z= -0.0002 Tot= 5.7643 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9026 YY= -33.6699 ZZ= -34.6166 XY= -1.8542 XZ= 0.0002 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5062 YY= 2.7265 ZZ= 1.7797 XY= -1.8542 XZ= 0.0002 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0456 YYY= 1.2394 ZZZ= -0.0007 XYY= 5.5351 XXY= 5.1576 XXZ= -0.0002 XZZ= 5.7465 YZZ= -0.9999 YYZ= 0.0000 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.1888 YYYY= -189.5855 ZZZZ= -178.0649 XXXY= -9.8138 XXXZ= 0.0041 YYYX= -3.1044 YYYZ= 0.0010 ZZZX= -0.0023 ZZZY= -0.0005 XXYY= -126.8844 XXZZ= -134.7253 YYZZ= -55.9440 XXYZ= 0.0001 YYXZ= 0.0004 ZZXY= -0.0591 N-N= 3.159094664625D+02 E-N=-1.330078007815D+03 KE= 3.033946163930D+02 1\1\GINC-CX1-29-15-1\FOpt\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\20 -Nov-2014\0\\# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine\\N(ch3)3(ch2cn)+\\1,1\C,0.2660879384,1.6717441739,1.2349039506 \H,1.3588461589,1.6331512639,1.2195975248\H,-0.0922443909,1.1198510662 ,2.1083203135\C,0.278580668,-0.4650467817,0.0217028221\H,-0.0927159364 ,-0.9601719505,0.9194138174\H,-0.0806927614,-0.9857398211,-0.865547977 2\H,1.3687294893,-0.4435449258,0.0244445945\C,-1.7569981086,0.93471592 25,-0.0195329991\H,-2.1247817987,1.960299099,-0.0358287028\H,-2.087767 7308,0.4013097033,-0.9103436803\H,-2.1078210055,0.4215613652,0.8763845 173\C,0.2637706162,1.649067721,-1.256936433\H,-0.1103796459,2.67239843 37,-1.2693925148\H,1.3541278468,1.6454244102,-1.2434864308\H,-0.101819 9687,1.1033004329,-2.126393608\C,-0.1927245105,3.0567362122,1.28571706 2\N,-0.5684878326,4.1535811157,1.3057328006\N,-0.2432073676,0.95323764 97,-0.0116379468\\Version=ES64L-G09RevD.01\State=1-A\HF=-306.3937638\R MSD=6.610e-09\RMSF=1.568e-05\Dipole=0.3773754,-2.1473684,-0.6241341\Qu adrupole=1.428115,-3.222985,1.7948699,0.905774,0.6945186,-1.1468563\PG =C01 [X(C5H11N2)]\\@ IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 16 minutes 27.6 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 20 11:46:19 2014.