Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102356/Gau-31882.inp" -scrdir="/home/scan-user-1/run/102356/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 31883. 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 18-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8298230.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; ----------------------- NCH4 6-31G Optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.97273 0.6176 1.2574 H 0.09727 0.61758 1.2574 H -1.32938 1.62641 1.25741 H -1.3294 0.1132 2.13106 C -0.97275 -1.56029 0. H -1.32943 -2.06469 0.87365 H -1.32942 -2.06469 -0.87365 H 0.09725 -1.5603 0. C -3.02607 -0.10834 0. H -3.38272 0.90047 0.00002 H -3.38274 -0.61272 -0.87366 H -3.38274 -0.61276 0.87364 C -0.97273 0.6176 -1.2574 H -1.32954 1.62635 -1.2575 H 0.09727 0.61775 -1.25731 H -1.32924 0.11309 -2.13106 N -1.48607 -0.10836 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(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4713 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -180.0 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 60.0 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -60.0 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 60.0 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -180.0 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 60.0 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -59.9999 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -179.9999 estimate D2E/DX2 ! ! D13 D(7,5,17,1) -179.9999 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 60.0001 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -59.9999 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -59.9999 estimate D2E/DX2 ! ! D17 D(8,5,17,9) -179.9999 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 60.0001 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9989 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9989 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0011 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.9989 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0011 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9989 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0011 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.9989 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9989 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -60.0111 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 179.9889 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 59.9889 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 59.9889 estimate D2E/DX2 ! ! D32 D(15,13,17,5) -60.0111 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 179.9889 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 179.9889 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 59.9889 estimate D2E/DX2 ! ! D36 D(16,13,17,9) -60.0111 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972726 0.617597 1.257405 2 1 0 0.097274 0.617584 1.257405 3 1 0 -1.329381 1.626407 1.257405 4 1 0 -1.329399 0.113198 2.131056 5 6 0 -0.972752 -1.560291 0.000000 6 1 0 -1.329426 -2.064690 0.873651 7 1 0 -1.329424 -2.064689 -0.873652 8 1 0 0.097248 -1.560304 0.000001 9 6 0 -3.026068 -0.108340 0.000000 10 1 0 -3.382722 0.900470 0.000020 11 1 0 -3.382741 -0.612722 -0.873661 12 1 0 -3.382741 -0.612755 0.873642 13 6 0 -0.972726 0.617597 -1.257405 14 1 0 -1.329540 1.626351 -1.257503 15 1 0 0.097274 0.617753 -1.257307 16 1 0 -1.329239 0.113086 -2.131056 17 7 0 -1.486068 -0.108359 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 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 2.732977 3.444314 2.732977 0.000000 6 H 2.732977 3.062243 3.710992 2.514809 1.070000 7 H 3.444314 3.710992 4.262112 3.710993 1.070000 8 H 2.732977 2.514808 3.710992 3.062242 1.070000 9 C 2.514809 3.444314 2.732977 2.732978 2.514810 10 H 2.732968 3.710986 2.514799 3.062230 3.444314 11 H 3.444314 4.262112 3.710988 3.710997 2.732986 12 H 2.732987 3.710999 3.062256 2.514819 2.732969 13 C 2.514810 2.732978 2.732978 3.444315 2.514809 14 H 2.733068 3.062380 2.514908 3.711059 3.444314 15 H 2.732888 2.514712 3.062108 3.710927 2.733067 16 H 3.444315 3.710947 3.711039 4.262113 2.732887 17 N 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.732977 2.732978 3.444314 0.000000 10 H 3.710988 3.710997 4.262112 1.070000 0.000000 11 H 3.062256 2.514819 3.710999 1.070000 1.747303 12 H 2.514799 3.062231 3.710986 1.070000 1.747303 13 C 3.444314 2.732976 2.732978 2.514809 2.732986 14 H 4.262112 3.710945 3.711039 2.732887 2.514721 15 H 3.711058 3.062378 2.514907 3.444314 3.710953 16 H 3.710926 2.514710 3.062108 2.733068 3.062393 17 N 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732968 3.444314 0.000000 14 H 3.062093 3.710931 1.070000 0.000000 15 H 3.711032 4.262112 1.070000 1.747303 0.000000 16 H 2.514897 3.711055 1.070000 1.747303 1.747303 17 N 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 N 2.148263 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 0.867002 -0.159877 1.262675 2 1 0 1.317596 -1.130370 1.265400 3 1 0 1.631776 0.588453 1.267305 4 1 0 0.254029 -0.048797 2.132633 5 6 0 -1.100704 -1.077035 -0.006663 6 1 0 -1.713677 -0.965954 0.863294 7 1 0 -1.703101 -0.965953 -0.883977 8 1 0 -0.650110 -2.047529 -0.003937 9 6 0 -0.648518 1.396785 -0.003923 10 1 0 0.116257 2.145115 0.000727 11 1 0 -1.250901 1.507875 -0.881245 12 1 0 -1.261506 1.507859 0.866025 13 6 0 0.882221 -0.159873 -1.252089 14 1 0 1.646878 0.588578 -1.247558 15 1 0 1.332968 -1.130295 -1.249265 16 1 0 0.279788 -0.048982 -2.129402 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684126 4.4684121 4.4684106 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 210.8242930729 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 135 RedAO= T EigKep= 6.41D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 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=43473520. 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) = -214.175560021 A.U. after 11 cycles NFock= 11 Conv=0.37D-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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64892 -10.40918 -10.40918 -10.40918 -10.40916 Alpha occ. eigenvalues -- -1.17609 -0.92245 -0.92245 -0.92245 -0.81420 Alpha occ. eigenvalues -- -0.69461 -0.69461 -0.69461 -0.62283 -0.62283 Alpha occ. eigenvalues -- -0.58494 -0.58494 -0.58494 -0.57750 -0.57750 Alpha occ. eigenvalues -- -0.57750 Alpha virt. eigenvalues -- -0.13305 -0.07642 -0.06503 -0.06503 -0.06503 Alpha virt. eigenvalues -- -0.02728 -0.02728 -0.02728 -0.00421 -0.00421 Alpha virt. eigenvalues -- -0.00224 -0.00224 -0.00224 0.04390 0.04390 Alpha virt. eigenvalues -- 0.04390 0.28362 0.28362 0.28362 0.29125 Alpha virt. eigenvalues -- 0.29126 0.35879 0.45574 0.45574 0.45574 Alpha virt. eigenvalues -- 0.55071 0.55071 0.55071 0.63064 0.63064 Alpha virt. eigenvalues -- 0.63064 0.67941 0.67941 0.67941 0.68891 Alpha virt. eigenvalues -- 0.73890 0.74434 0.74434 0.74434 0.75233 Alpha virt. eigenvalues -- 0.75233 0.79521 0.79521 0.79521 1.04327 Alpha virt. eigenvalues -- 1.04327 1.25415 1.25415 1.25416 1.28720 Alpha virt. eigenvalues -- 1.28720 1.28720 1.56840 1.58956 1.58956 Alpha virt. eigenvalues -- 1.58956 1.63148 1.63148 1.66321 1.66322 Alpha virt. eigenvalues -- 1.66322 1.84098 1.84098 1.84098 1.84821 Alpha virt. eigenvalues -- 1.89539 1.89539 1.89539 1.89767 1.94452 Alpha virt. eigenvalues -- 1.94452 1.95061 1.95061 1.95061 2.12428 Alpha virt. eigenvalues -- 2.12428 2.12428 2.22158 2.22158 2.22158 Alpha virt. eigenvalues -- 2.40682 2.40682 2.44533 2.44533 2.44533 Alpha virt. eigenvalues -- 2.50330 2.51642 2.51642 2.51642 2.70666 Alpha virt. eigenvalues -- 2.70666 2.70666 2.72968 2.72968 2.77139 Alpha virt. eigenvalues -- 2.77139 2.77139 3.01245 3.08818 3.08818 Alpha virt. eigenvalues -- 3.08818 3.25135 3.25135 3.25135 3.26952 Alpha virt. eigenvalues -- 3.26952 3.26952 3.35691 3.35691 3.92047 Alpha virt. eigenvalues -- 4.28930 4.32960 4.32960 4.32960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904606 0.392624 0.392626 0.392625 -0.041131 -0.002404 2 H 0.392624 0.496427 -0.024314 -0.024315 -0.002404 -0.000330 3 H 0.392626 -0.024314 0.496425 -0.024314 0.003393 0.000004 4 H 0.392625 -0.024315 -0.024314 0.496426 -0.002404 0.002703 5 C -0.041131 -0.002404 0.003393 -0.002404 4.904574 0.392626 6 H -0.002404 -0.000330 0.000004 0.002703 0.392626 0.496435 7 H 0.003393 0.000004 -0.000165 0.000004 0.392626 -0.024316 8 H -0.002404 0.002703 0.000004 -0.000330 0.392626 -0.024315 9 C -0.041132 0.003393 -0.002404 -0.002403 -0.041132 -0.002404 10 H -0.002404 0.000004 0.002703 -0.000330 0.003393 0.000004 11 H 0.003393 -0.000165 0.000004 0.000004 -0.002404 -0.000330 12 H -0.002404 0.000004 -0.000330 0.002703 -0.002404 0.002703 13 C -0.041133 -0.002405 -0.002403 0.003393 -0.041129 0.003393 14 H -0.002404 -0.000330 0.002703 0.000004 0.003393 -0.000165 15 H -0.002404 0.002704 -0.000330 0.000004 -0.002403 0.000004 16 H 0.003393 0.000004 0.000004 -0.000165 -0.002404 0.000004 17 N 0.240170 -0.026904 -0.026903 -0.026904 0.240163 -0.026904 7 8 9 10 11 12 1 C 0.003393 -0.002404 -0.041132 -0.002404 0.003393 -0.002404 2 H 0.000004 0.002703 0.003393 0.000004 -0.000165 0.000004 3 H -0.000165 0.000004 -0.002404 0.002703 0.000004 -0.000330 4 H 0.000004 -0.000330 -0.002403 -0.000330 0.000004 0.002703 5 C 0.392626 0.392626 -0.041132 0.003393 -0.002404 -0.002404 6 H -0.024316 -0.024315 -0.002404 0.000004 -0.000330 0.002703 7 H 0.496436 -0.024315 -0.002404 0.000004 0.002703 -0.000330 8 H -0.024315 0.496433 0.003393 -0.000165 0.000004 0.000004 9 C -0.002404 0.003393 4.904600 0.392625 0.392626 0.392626 10 H 0.000004 -0.000165 0.392625 0.496429 -0.024314 -0.024314 11 H 0.002703 0.000004 0.392626 -0.024314 0.496428 -0.024314 12 H -0.000330 0.000004 0.392626 -0.024314 -0.024314 0.496428 13 C -0.002405 -0.002403 -0.041132 -0.002405 -0.002403 0.003393 14 H 0.000004 0.000004 -0.002404 0.002704 -0.000330 0.000004 15 H -0.000330 0.002702 0.003393 0.000004 0.000004 -0.000165 16 H 0.002703 -0.000330 -0.002403 -0.000330 0.002702 0.000004 17 N -0.026904 -0.026903 0.240167 -0.026904 -0.026904 -0.026903 13 14 15 16 17 1 C -0.041133 -0.002404 -0.002404 0.003393 0.240170 2 H -0.002405 -0.000330 0.002704 0.000004 -0.026904 3 H -0.002403 0.002703 -0.000330 0.000004 -0.026903 4 H 0.003393 0.000004 0.000004 -0.000165 -0.026904 5 C -0.041129 0.003393 -0.002403 -0.002404 0.240163 6 H 0.003393 -0.000165 0.000004 0.000004 -0.026904 7 H -0.002405 0.000004 -0.000330 0.002703 -0.026904 8 H -0.002403 0.000004 0.002702 -0.000330 -0.026903 9 C -0.041132 -0.002404 0.003393 -0.002403 0.240167 10 H -0.002405 0.002704 0.000004 -0.000330 -0.026904 11 H -0.002403 -0.000330 0.000004 0.002702 -0.026904 12 H 0.003393 0.000004 -0.000165 0.000004 -0.026903 13 C 4.904603 0.392626 0.392625 0.392625 0.240170 14 H 0.392626 0.496426 -0.024314 -0.024314 -0.026903 15 H 0.392625 -0.024314 0.496428 -0.024315 -0.026904 16 H 0.392625 -0.024314 -0.024315 0.496427 -0.026904 17 N 0.240170 -0.026903 -0.026904 -0.026904 6.781735 Mulliken charges: 1 1 C -0.195011 2 H 0.183299 3 H 0.183298 4 H 0.183300 5 C -0.194979 6 H 0.183292 7 H 0.183292 8 H 0.183293 9 C -0.195003 10 H 0.183297 11 H 0.183298 12 H 0.183298 13 C -0.195009 14 H 0.183298 15 H 0.183299 16 H 0.183300 17 N -0.419562 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354887 5 C 0.354898 9 C 0.354890 13 C 0.354887 17 N -0.419562 Electronic spatial extent (au): = 457.7302 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4229 YY= -25.4229 ZZ= -25.4229 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1830 YYY= 1.0024 ZZZ= 0.0342 XYY= -1.7048 XXY= -0.6570 XXZ= -0.0240 XZZ= 1.8880 YZZ= -0.3453 YYZ= -0.0102 XYZ= -0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -182.0421 YYYY= -172.6730 ZZZZ= -173.2882 XXXY= 3.3708 XXXZ= -0.1078 YYYX= -1.5998 YYYZ= -0.0103 ZZZX= 0.0549 ZZZY= -0.0316 XXYY= -55.3638 XXZZ= -54.7484 YYZZ= -64.1176 XXYZ= 0.0419 YYXZ= 0.0529 ZZXY= -1.7712 N-N= 2.108242930729D+02 E-N=-9.072956240888D+02 KE= 2.121355798634D+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 -0.007597730 -0.010734033 -0.018603932 2 1 0.014434521 -0.001615678 -0.002797459 3 1 -0.006335452 0.013069488 -0.002797451 4 1 -0.006334770 -0.008957390 0.009921001 5 6 -0.007590431 0.021485177 0.000001402 6 1 -0.006335628 -0.004105261 0.012717200 7 1 -0.006335706 -0.004105324 -0.012717465 8 1 0.014432654 0.003230934 0.000000051 9 6 0.022786270 -0.000002882 -0.000000196 10 1 -0.001762160 0.014687434 0.000000323 11 1 -0.001765764 -0.007343663 -0.012719111 12 1 -0.001765713 -0.007344248 0.012718729 13 6 -0.007597417 -0.010733960 0.018602958 14 1 -0.006336988 0.013068086 0.002797084 15 1 0.014433985 -0.001614273 0.002798894 16 1 -0.006332628 -0.008958482 -0.009921169 17 7 0.000002956 -0.000025924 -0.000000859 ------------------------------------------------------------------- Cartesian Forces: Max 0.022786270 RMS 0.009601717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017504595 RMS 0.006966943 Search for a local minimum. Step number 1 out of a maximum of 92 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 0.05715 0.05715 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.14384 0.14384 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.21090726D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03879685 RMS(Int)= 0.00033593 Iteration 2 RMS(Cart)= 0.00044866 RMS(Int)= 0.00010724 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R2 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R3 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R4 2.91018 -0.01749 0.00000 -0.05881 -0.05881 2.85136 R5 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R6 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R7 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R8 2.91018 -0.01750 0.00000 -0.05888 -0.05888 2.85130 R9 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R10 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R11 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R12 2.91018 -0.01749 0.00000 -0.05884 -0.05884 2.85134 R13 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R14 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R15 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R16 2.91018 -0.01749 0.00000 -0.05882 -0.05882 2.85136 A1 1.91063 0.00327 0.00000 0.01898 0.01878 1.92942 A2 1.91063 0.00327 0.00000 0.01897 0.01877 1.92941 A3 1.91063 -0.00327 0.00000 -0.01898 -0.01917 1.89146 A4 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A5 1.91063 -0.00327 0.00000 -0.01898 -0.01917 1.89146 A6 1.91063 -0.00327 0.00000 -0.01897 -0.01917 1.89147 A7 1.91063 0.00327 0.00000 0.01900 0.01880 1.92943 A8 1.91063 0.00327 0.00000 0.01900 0.01880 1.92943 A9 1.91063 -0.00327 0.00000 -0.01903 -0.01922 1.89141 A10 1.91063 0.00327 0.00000 0.01900 0.01880 1.92943 A11 1.91063 -0.00327 0.00000 -0.01903 -0.01922 1.89141 A12 1.91063 -0.00326 0.00000 -0.01895 -0.01915 1.89149 A13 1.91063 0.00327 0.00000 0.01899 0.01878 1.92942 A14 1.91063 0.00327 0.00000 0.01899 0.01878 1.92942 A15 1.91063 -0.00327 0.00000 -0.01902 -0.01921 1.89142 A16 1.91063 0.00327 0.00000 0.01898 0.01878 1.92942 A17 1.91063 -0.00327 0.00000 -0.01897 -0.01916 1.89147 A18 1.91063 -0.00327 0.00000 -0.01897 -0.01916 1.89147 A19 1.91063 0.00327 0.00000 0.01899 0.01878 1.92942 A20 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A21 1.91063 -0.00327 0.00000 -0.01898 -0.01918 1.89145 A22 1.91063 0.00327 0.00000 0.01897 0.01877 1.92941 A23 1.91063 -0.00327 0.00000 -0.01898 -0.01918 1.89146 A24 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A25 1.91063 0.00000 0.00000 0.00002 0.00002 1.91066 A26 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91061 A27 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91062 A28 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A29 1.91063 0.00000 0.00000 0.00003 0.00003 1.91066 A30 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91061 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D3 -1.04720 0.00000 0.00000 -0.00004 -0.00004 -1.04723 D4 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D5 -1.04720 0.00000 0.00000 0.00002 0.00002 -1.04718 D6 1.04720 0.00000 0.00000 -0.00003 -0.00003 1.04717 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04719 D8 1.04720 0.00000 0.00000 0.00001 0.00001 1.04721 D9 -3.14159 0.00000 0.00000 -0.00004 -0.00004 3.14156 D10 1.04720 0.00000 0.00000 0.00001 0.00001 1.04721 D11 -1.04720 0.00000 0.00000 0.00002 0.00002 -1.04718 D12 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D13 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D14 1.04720 0.00000 0.00000 -0.00001 -0.00001 1.04719 D15 -1.04720 0.00000 0.00000 -0.00001 -0.00001 -1.04720 D16 -1.04720 0.00000 0.00000 -0.00001 -0.00001 -1.04720 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04718 0.00000 0.00000 -0.00003 -0.00003 1.04715 D20 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14157 D21 -1.04722 0.00000 0.00000 0.00002 0.00002 -1.04720 D22 3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14154 D23 -1.04722 0.00000 0.00000 -0.00002 -0.00001 -1.04723 D24 1.04718 0.00000 0.00000 0.00001 0.00001 1.04719 D25 -1.04722 0.00000 0.00000 -0.00002 -0.00002 -1.04723 D26 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D27 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D28 -1.04739 0.00000 0.00000 0.00007 0.00007 -1.04732 D29 3.14140 0.00000 0.00000 0.00003 0.00003 3.14143 D30 1.04700 0.00000 0.00000 0.00002 0.00002 1.04702 D31 1.04700 0.00000 0.00000 0.00007 0.00007 1.04708 D32 -1.04739 0.00000 0.00000 0.00004 0.00004 -1.04736 D33 3.14140 0.00000 0.00000 0.00002 0.00002 3.14142 D34 3.14140 0.00000 0.00000 0.00007 0.00007 3.14147 D35 1.04700 0.00000 0.00000 0.00004 0.00004 1.04704 D36 -1.04739 0.00000 0.00000 0.00002 0.00002 -1.04737 Item Value Threshold Converged? Maximum Force 0.017505 0.000450 NO RMS Force 0.006967 0.000300 NO Maximum Displacement 0.094884 0.001800 NO RMS Displacement 0.039165 0.001200 NO Predicted change in Energy=-6.293083D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983111 0.602925 1.231983 2 1 0 0.106560 0.592480 1.213906 3 1 0 -1.356192 1.626789 1.213867 4 1 0 -1.356193 0.075339 2.109640 5 6 0 -0.983120 -1.530947 0.000004 6 1 0 -1.356235 -2.027161 0.895751 7 1 0 -1.356231 -2.027166 -0.895744 8 1 0 0.106548 -1.510094 0.000006 9 6 0 -2.994915 -0.108364 -0.000002 10 1 0 -3.338380 0.925972 0.000021 11 1 0 -3.338459 -0.625489 -0.895759 12 1 0 -3.338457 -0.625526 0.895734 13 6 0 -0.983108 0.602923 -1.231988 14 1 0 -1.356323 1.626738 -1.213948 15 1 0 0.106561 0.592618 -1.213820 16 1 0 -1.356051 0.075246 -2.109649 17 7 0 -1.486051 -0.108391 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089871 0.000000 3 H 1.089869 1.791490 0.000000 4 H 1.089871 1.791485 1.791481 0.000000 5 C 2.463977 2.677667 3.403519 2.677668 0.000000 6 H 2.677616 3.017203 3.667772 2.427764 1.089866 7 H 3.403501 3.667822 4.219223 3.667814 1.089866 8 H 2.677681 2.427832 3.667847 3.017244 1.089867 9 C 2.463955 3.403513 2.677620 2.677639 2.463953 10 H 2.677571 3.667744 2.427682 3.017141 3.403484 11 H 3.403520 4.219275 3.667786 3.667828 2.677661 12 H 2.677650 3.667821 3.017202 2.427788 2.677636 13 C 2.463971 2.677663 2.677629 3.403530 2.463982 14 H 2.677697 3.017315 2.427815 3.667844 3.403518 15 H 2.677583 2.427726 3.017089 3.667781 2.677743 16 H 3.403533 3.667803 3.667839 4.219289 2.677605 17 N 1.508877 2.121604 2.121601 2.121606 1.508843 6 7 8 9 10 6 H 0.000000 7 H 1.791495 0.000000 8 H 1.791494 1.791494 0.000000 9 C 2.677579 2.677581 3.403516 0.000000 10 H 3.667728 3.667742 4.219236 1.089872 0.000000 11 H 3.017185 2.427741 3.667832 1.089871 1.791494 12 H 2.427712 3.017152 3.667812 1.089871 1.791494 13 C 3.403504 2.677619 2.677686 2.463957 2.677594 14 H 4.219220 3.667733 3.667887 2.677542 2.427621 15 H 3.667876 3.017317 2.427916 3.403511 3.667718 16 H 3.667771 2.427694 3.017141 2.677723 3.017295 17 N 2.121534 2.121533 2.121590 1.508864 2.121563 11 12 13 14 15 11 H 0.000000 12 H 1.791492 0.000000 13 C 2.677633 3.403521 0.000000 14 H 3.017057 3.667739 1.089868 0.000000 15 H 3.667848 4.219271 1.089870 1.791489 0.000000 16 H 2.427859 3.667879 1.089871 1.791482 1.791485 17 N 2.121599 2.121598 1.508876 2.121596 2.121599 16 17 16 H 0.000000 17 N 2.121610 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -0.366203 1.425890 0.330779 2 1 0 -0.205728 1.583237 1.397226 3 1 0 0.271413 2.088774 -0.253897 4 1 0 -1.414409 1.579568 0.074918 5 6 0 -0.869557 -0.940550 0.797448 6 1 0 -1.910352 -0.752102 0.534693 7 1 0 -0.590500 -1.963437 0.545185 8 1 0 -0.701709 -0.748487 1.857047 9 6 0 -0.213325 -0.245194 -1.473433 10 1 0 0.422039 0.442293 -2.031549 11 1 0 0.056096 -1.278306 -1.692321 12 1 0 -1.263782 -0.067001 -1.702798 13 6 0 1.449087 -0.240144 0.345205 14 1 0 2.060014 0.447131 -0.239802 15 1 0 1.582951 -0.058189 1.411408 16 1 0 1.694042 -1.273381 0.099774 17 7 0 -0.000013 -0.000017 0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6303973 4.6303876 4.6303356 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.3529935940 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 135 RedAO= T EigKep= 5.97D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.673502 0.615029 0.352156 -0.210050 Ang= 95.32 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=43473520. 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) = -214.181108244 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0101 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 -0.000847400 -0.001201546 -0.002080867 2 1 0.000101753 0.000726616 0.001242851 3 1 0.000646898 0.000334774 0.001247482 4 1 0.000649208 0.000914319 0.000914485 5 6 -0.000852050 0.002400421 -0.000001290 6 1 0.000652608 -0.001256813 -0.000332808 7 1 0.000650355 -0.001258132 0.000337088 8 1 0.000101689 -0.001445743 -0.000003035 9 6 0.002537555 -0.000001917 -0.000002453 10 1 -0.001402452 -0.000388538 0.000001181 11 1 -0.001395143 0.000192208 0.000337509 12 1 -0.001396520 0.000194612 -0.000329960 13 6 -0.000851986 -0.001206376 0.002077869 14 1 0.000645235 0.000335867 -0.001252152 15 1 0.000099886 0.000720787 -0.001254284 16 1 0.000641014 0.000914381 -0.000914755 17 7 0.000019350 0.000025081 0.000013140 ------------------------------------------------------------------- Cartesian Forces: Max 0.002537555 RMS 0.001001120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001656561 RMS 0.000900159 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.55D-03 DEPred=-6.29D-03 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9558D-01 Trust test= 8.82D-01 RLast= 1.99D-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 0.04733 Eigenvalues --- 0.04734 0.04734 0.05919 0.05919 0.05919 Eigenvalues --- 0.05919 0.05919 0.05919 0.05919 0.05919 Eigenvalues --- 0.14384 0.14384 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17410 0.28519 Eigenvalues --- 0.28519 0.28519 0.30319 0.36400 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-2.42317435D-04 EMin= 2.29999985D-03 Quartic linear search produced a step of -0.07901. Iteration 1 RMS(Cart)= 0.00802785 RMS(Int)= 0.00002862 Iteration 2 RMS(Cart)= 0.00002532 RMS(Int)= 0.00001238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05956 0.00007 -0.00297 0.00408 0.00112 2.06067 R2 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R3 2.05956 0.00007 -0.00297 0.00409 0.00112 2.06068 R4 2.85136 0.00163 0.00465 -0.00091 0.00374 2.85510 R5 2.05955 0.00008 -0.00297 0.00409 0.00112 2.06067 R6 2.05955 0.00007 -0.00297 0.00408 0.00112 2.06067 R7 2.05955 0.00007 -0.00297 0.00408 0.00112 2.06067 R8 2.85130 0.00166 0.00465 -0.00083 0.00382 2.85512 R9 2.05956 0.00007 -0.00297 0.00409 0.00112 2.06068 R10 2.05956 0.00007 -0.00297 0.00408 0.00112 2.06067 R11 2.05956 0.00007 -0.00297 0.00409 0.00112 2.06068 R12 2.85134 0.00166 0.00465 -0.00082 0.00382 2.85516 R13 2.05955 0.00007 -0.00297 0.00408 0.00112 2.06067 R14 2.05956 0.00007 -0.00297 0.00409 0.00112 2.06068 R15 2.05956 0.00007 -0.00297 0.00408 0.00111 2.06067 R16 2.85136 0.00164 0.00465 -0.00089 0.00376 2.85512 A1 1.92942 -0.00149 -0.00148 -0.00655 -0.00805 1.92136 A2 1.92941 -0.00148 -0.00148 -0.00651 -0.00802 1.92138 A3 1.89146 0.00155 0.00151 0.00681 0.00830 1.89977 A4 1.92940 -0.00148 -0.00148 -0.00653 -0.00804 1.92137 A5 1.89146 0.00155 0.00151 0.00681 0.00831 1.89977 A6 1.89147 0.00155 0.00151 0.00682 0.00831 1.89977 A7 1.92943 -0.00149 -0.00149 -0.00657 -0.00808 1.92135 A8 1.92943 -0.00149 -0.00149 -0.00657 -0.00808 1.92135 A9 1.89141 0.00156 0.00152 0.00688 0.00838 1.89979 A10 1.92943 -0.00149 -0.00149 -0.00659 -0.00809 1.92134 A11 1.89141 0.00156 0.00152 0.00688 0.00837 1.89978 A12 1.89149 0.00155 0.00151 0.00683 0.00832 1.89981 A13 1.92942 -0.00149 -0.00148 -0.00657 -0.00808 1.92134 A14 1.92942 -0.00149 -0.00148 -0.00657 -0.00808 1.92134 A15 1.89142 0.00156 0.00152 0.00688 0.00838 1.89980 A16 1.92942 -0.00149 -0.00148 -0.00655 -0.00805 1.92136 A17 1.89147 0.00155 0.00151 0.00681 0.00830 1.89977 A18 1.89147 0.00156 0.00151 0.00685 0.00835 1.89981 A19 1.92942 -0.00149 -0.00148 -0.00654 -0.00805 1.92137 A20 1.92940 -0.00149 -0.00148 -0.00655 -0.00806 1.92135 A21 1.89145 0.00155 0.00152 0.00684 0.00833 1.89978 A22 1.92941 -0.00149 -0.00148 -0.00654 -0.00804 1.92136 A23 1.89146 0.00155 0.00152 0.00683 0.00833 1.89978 A24 1.89147 0.00155 0.00151 0.00681 0.00831 1.89978 A25 1.91066 0.00000 0.00000 0.00001 0.00001 1.91067 A26 1.91061 0.00000 0.00000 0.00004 0.00004 1.91065 A27 1.91062 0.00000 0.00000 0.00002 0.00002 1.91064 A28 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A29 1.91066 0.00000 0.00000 -0.00003 -0.00003 1.91063 A30 1.91061 0.00000 0.00000 -0.00003 -0.00002 1.91059 D1 1.04720 0.00000 0.00000 0.00046 0.00046 1.04766 D2 -3.14158 0.00000 0.00000 0.00047 0.00047 -3.14111 D3 -1.04723 0.00000 0.00000 0.00047 0.00048 -1.04676 D4 -3.14158 0.00000 0.00000 0.00044 0.00044 -3.14114 D5 -1.04718 0.00000 0.00000 0.00045 0.00045 -1.04673 D6 1.04717 0.00000 0.00000 0.00045 0.00046 1.04762 D7 -1.04719 0.00000 0.00000 0.00044 0.00044 -1.04675 D8 1.04721 0.00000 0.00000 0.00045 0.00045 1.04766 D9 3.14156 0.00000 0.00000 0.00046 0.00046 -3.14117 D10 1.04721 0.00000 0.00000 -0.00014 -0.00015 1.04706 D11 -1.04718 0.00000 0.00000 -0.00019 -0.00019 -1.04737 D12 -3.14157 0.00000 0.00000 -0.00013 -0.00013 3.14148 D13 3.14157 0.00000 0.00000 -0.00012 -0.00012 3.14145 D14 1.04719 0.00000 0.00000 -0.00017 -0.00017 1.04702 D15 -1.04720 0.00000 0.00000 -0.00011 -0.00011 -1.04732 D16 -1.04720 0.00000 0.00000 -0.00015 -0.00014 -1.04735 D17 -3.14159 0.00000 0.00000 -0.00019 -0.00019 3.14141 D18 1.04720 0.00000 0.00000 -0.00013 -0.00013 1.04707 D19 1.04715 0.00000 0.00000 0.00015 0.00015 1.04731 D20 3.14157 0.00000 0.00000 0.00018 0.00018 -3.14144 D21 -1.04720 0.00000 0.00000 0.00012 0.00012 -1.04707 D22 3.14154 0.00000 0.00000 0.00014 0.00014 -3.14150 D23 -1.04723 0.00000 0.00000 0.00017 0.00017 -1.04706 D24 1.04719 0.00000 0.00000 0.00011 0.00011 1.04730 D25 -1.04723 0.00000 0.00000 0.00014 0.00014 -1.04709 D26 1.04718 0.00000 0.00000 0.00017 0.00017 1.04735 D27 -3.14158 0.00000 0.00000 0.00011 0.00011 -3.14147 D28 -1.04732 0.00000 -0.00001 0.00043 0.00043 -1.04690 D29 3.14143 0.00000 0.00000 0.00042 0.00042 -3.14134 D30 1.04702 0.00000 0.00000 0.00047 0.00047 1.04749 D31 1.04708 0.00000 -0.00001 0.00044 0.00043 1.04751 D32 -1.04736 0.00000 0.00000 0.00043 0.00043 -1.04693 D33 3.14142 0.00000 0.00000 0.00048 0.00048 -3.14129 D34 3.14147 0.00000 -0.00001 0.00044 0.00044 -3.14128 D35 1.04704 0.00000 0.00000 0.00043 0.00043 1.04747 D36 -1.04737 0.00000 0.00000 0.00048 0.00048 -1.04689 Item Value Threshold Converged? Maximum Force 0.001657 0.000450 NO RMS Force 0.000900 0.000300 NO Maximum Displacement 0.020702 0.001800 NO RMS Displacement 0.008034 0.001200 NO Predicted change in Energy=-1.631629D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982476 0.603887 1.233643 2 1 0 0.107921 0.598371 1.223190 3 1 0 -1.351901 1.629812 1.223574 4 1 0 -1.351191 0.081731 2.117108 5 6 0 -0.982452 -1.532829 0.000038 6 1 0 -1.351416 -2.036947 0.893812 7 1 0 -1.351594 -2.037015 -0.893622 8 1 0 0.107942 -1.521049 -0.000081 9 6 0 -2.996931 -0.108343 -0.000072 10 1 0 -3.349243 0.923640 -0.000238 11 1 0 -3.349175 -0.624435 -0.893760 12 1 0 -3.349342 -0.624205 0.893686 13 6 0 -0.982393 0.603852 -1.233582 14 1 0 -1.351198 1.629999 -1.223209 15 1 0 0.108005 0.597674 -1.223462 16 1 0 -1.351668 0.082111 -2.117055 17 7 0 -1.486043 -0.108362 0.000030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090461 0.000000 3 H 1.090458 1.787443 0.000000 4 H 1.090462 1.787460 1.787445 0.000000 5 C 2.467253 2.688313 3.411134 2.687891 0.000000 6 H 2.688050 3.030356 3.681558 2.446478 1.090459 7 H 3.411139 3.681893 4.234164 3.681519 1.090458 8 H 2.688204 2.447107 3.681902 3.029928 1.090458 9 C 2.467256 3.411146 2.687865 2.688316 2.467243 10 H 2.688176 3.681652 2.446584 3.030542 3.411150 11 H 3.411141 4.234176 3.681554 3.681839 2.688016 12 H 2.688091 3.681838 3.029718 2.446981 2.688191 13 C 2.467225 2.687851 2.688261 3.411121 2.467230 14 H 2.687933 3.029547 2.446783 3.681692 3.411127 15 H 2.688225 2.446652 3.030614 3.681693 2.687953 16 H 3.411119 3.681598 3.681737 4.234164 2.688203 17 N 1.510855 2.129863 2.129861 2.129869 1.510864 6 7 8 9 10 6 H 0.000000 7 H 1.787434 0.000000 8 H 1.787435 1.787424 0.000000 9 C 2.688171 2.688000 3.411155 0.000000 10 H 3.681809 3.681605 4.234222 1.090464 0.000000 11 H 3.030123 2.446570 3.681608 1.090462 1.787434 12 H 2.446947 3.030099 3.681842 1.090464 1.787436 13 C 3.411130 2.688133 2.688041 2.467211 2.688007 14 H 4.234179 3.681796 3.681608 2.688184 2.446791 15 H 3.681574 3.029985 2.446559 3.411125 3.681724 16 H 3.681810 2.446933 3.030209 2.687895 3.029751 17 N 2.129885 2.129880 2.129900 1.510888 2.129916 11 12 13 14 15 11 H 0.000000 12 H 1.787447 0.000000 13 C 2.688089 3.411135 0.000000 14 H 3.030334 3.681747 1.090460 0.000000 15 H 3.681623 4.234212 1.090463 1.787448 0.000000 16 H 2.446567 3.681596 1.090460 1.787434 1.787445 17 N 2.129894 2.129929 1.510864 2.129882 2.129885 16 17 16 H 0.000000 17 N 2.129879 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -1.042639 0.940789 -0.557289 2 1 0 -1.972912 0.802506 -0.005405 3 1 0 -0.688738 1.965962 -0.443833 4 1 0 -1.195599 0.712019 -1.612456 5 6 0 -0.476227 -1.425908 -0.150769 6 1 0 -0.633701 -1.634696 -1.209405 7 1 0 0.283160 -2.095620 0.254096 8 1 0 -1.411261 -1.544943 0.397538 9 6 0 1.296231 0.180539 -0.754928 10 1 0 1.630560 1.212028 -0.639317 11 1 0 2.040765 -0.502616 -0.344959 12 1 0 1.124200 -0.041491 -1.808597 13 6 0 0.222639 0.304584 1.462987 14 1 0 0.565531 1.335167 1.560077 15 1 0 -0.718206 0.170971 1.997839 16 1 0 0.976371 -0.379317 1.854485 17 7 0 -0.000028 0.000000 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6102106 4.6102028 4.6101261 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.9401946262 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 135 RedAO= T EigKep= 6.03D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.798886 -0.017269 0.532669 -0.278831 Ang= -73.95 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=43473520. 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) = -214.181267273 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0103 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 -0.000227987 -0.000325059 -0.000557377 2 1 -0.000216134 0.000025360 0.000052289 3 1 0.000099959 -0.000190807 0.000049115 4 1 0.000101311 0.000140320 -0.000142270 5 6 -0.000235747 0.000648919 -0.000000016 6 1 0.000095609 0.000055293 -0.000192682 7 1 0.000100200 0.000053508 0.000190316 8 1 -0.000209258 -0.000055181 0.000004323 9 6 0.000688505 0.000002717 0.000002174 10 1 0.000020081 -0.000224750 0.000002771 11 1 0.000017679 0.000110328 0.000193138 12 1 0.000024540 0.000108993 -0.000192151 13 6 -0.000224273 -0.000321348 0.000560001 14 1 0.000099749 -0.000190451 -0.000050615 15 1 -0.000220098 0.000029115 -0.000051936 16 1 0.000098388 0.000138313 0.000144287 17 7 -0.000012524 -0.000005269 -0.000011368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688505 RMS 0.000220580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000750805 RMS 0.000186001 Search for a local minimum. Step number 3 out of a maximum of 92 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 DE= -1.59D-04 DEPred=-1.63D-04 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 4.11D-02 DXNew= 8.4853D-01 1.2328D-01 Trust test= 9.75D-01 RLast= 4.11D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04733 Eigenvalues --- 0.04734 0.04734 0.05830 0.05830 0.05830 Eigenvalues --- 0.05830 0.05830 0.05831 0.05831 0.05831 Eigenvalues --- 0.14384 0.14384 0.15090 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.28519 Eigenvalues --- 0.28519 0.28519 0.34514 0.37204 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.12931219D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99090 0.00910 Iteration 1 RMS(Cart)= 0.00091397 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R2 2.06067 -0.00021 -0.00001 -0.00049 -0.00050 2.06016 R3 2.06068 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R4 2.85510 -0.00073 -0.00003 -0.00243 -0.00246 2.85264 R5 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R6 2.06067 -0.00021 -0.00001 -0.00050 -0.00051 2.06016 R7 2.06067 -0.00021 -0.00001 -0.00048 -0.00049 2.06017 R8 2.85512 -0.00075 -0.00003 -0.00246 -0.00250 2.85262 R9 2.06068 -0.00022 -0.00001 -0.00051 -0.00052 2.06016 R10 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R11 2.06068 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R12 2.85516 -0.00075 -0.00003 -0.00248 -0.00252 2.85265 R13 2.06067 -0.00021 -0.00001 -0.00049 -0.00050 2.06017 R14 2.06068 -0.00022 -0.00001 -0.00051 -0.00052 2.06015 R15 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R16 2.85512 -0.00074 -0.00003 -0.00243 -0.00247 2.85265 A1 1.92136 -0.00006 0.00007 -0.00071 -0.00063 1.92073 A2 1.92138 -0.00006 0.00007 -0.00074 -0.00067 1.92072 A3 1.89977 0.00006 -0.00008 0.00073 0.00065 1.90042 A4 1.92137 -0.00006 0.00007 -0.00070 -0.00063 1.92074 A5 1.89977 0.00006 -0.00008 0.00074 0.00066 1.90043 A6 1.89977 0.00006 -0.00008 0.00074 0.00066 1.90044 A7 1.92135 -0.00006 0.00007 -0.00070 -0.00063 1.92072 A8 1.92135 -0.00005 0.00007 -0.00071 -0.00064 1.92071 A9 1.89979 0.00005 -0.00008 0.00070 0.00062 1.90041 A10 1.92134 -0.00006 0.00007 -0.00069 -0.00062 1.92072 A11 1.89978 0.00006 -0.00008 0.00075 0.00068 1.90046 A12 1.89981 0.00006 -0.00008 0.00071 0.00064 1.90044 A13 1.92134 -0.00005 0.00007 -0.00068 -0.00061 1.92073 A14 1.92134 -0.00005 0.00007 -0.00070 -0.00062 1.92072 A15 1.89980 0.00006 -0.00008 0.00074 0.00066 1.90046 A16 1.92136 -0.00005 0.00007 -0.00071 -0.00063 1.92073 A17 1.89977 0.00006 -0.00008 0.00074 0.00067 1.90044 A18 1.89981 0.00005 -0.00008 0.00066 0.00058 1.90039 A19 1.92137 -0.00006 0.00007 -0.00072 -0.00064 1.92072 A20 1.92135 -0.00006 0.00007 -0.00070 -0.00063 1.92072 A21 1.89978 0.00006 -0.00008 0.00076 0.00068 1.90046 A22 1.92136 -0.00006 0.00007 -0.00072 -0.00065 1.92071 A23 1.89978 0.00006 -0.00008 0.00074 0.00067 1.90045 A24 1.89978 0.00005 -0.00008 0.00070 0.00062 1.90040 A25 1.91067 0.00000 0.00000 -0.00005 -0.00005 1.91062 A26 1.91065 0.00000 0.00000 -0.00002 -0.00002 1.91063 A27 1.91064 0.00000 0.00000 0.00002 0.00002 1.91066 A28 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91060 A29 1.91063 0.00000 0.00000 0.00003 0.00003 1.91066 A30 1.91059 0.00000 0.00000 0.00005 0.00005 1.91064 D1 1.04766 0.00000 0.00000 -0.00040 -0.00040 1.04726 D2 -3.14111 0.00000 0.00000 -0.00047 -0.00048 -3.14159 D3 -1.04676 0.00000 0.00000 -0.00041 -0.00042 -1.04717 D4 -3.14114 0.00000 0.00000 -0.00039 -0.00039 -3.14154 D5 -1.04673 0.00000 0.00000 -0.00046 -0.00047 -1.04719 D6 1.04762 0.00000 0.00000 -0.00040 -0.00041 1.04722 D7 -1.04675 0.00000 0.00000 -0.00037 -0.00037 -1.04712 D8 1.04766 0.00000 0.00000 -0.00044 -0.00044 1.04722 D9 -3.14117 0.00000 0.00000 -0.00038 -0.00038 -3.14156 D10 1.04706 0.00000 0.00000 0.00082 0.00082 1.04788 D11 -1.04737 0.00000 0.00000 0.00089 0.00089 -1.04648 D12 3.14148 0.00000 0.00000 0.00083 0.00083 -3.14087 D13 3.14145 0.00000 0.00000 0.00083 0.00083 -3.14091 D14 1.04702 0.00000 0.00000 0.00090 0.00090 1.04792 D15 -1.04732 0.00000 0.00000 0.00084 0.00084 -1.04648 D16 -1.04735 0.00000 0.00000 0.00086 0.00086 -1.04649 D17 3.14141 0.00001 0.00000 0.00093 0.00093 -3.14085 D18 1.04707 0.00000 0.00000 0.00087 0.00087 1.04794 D19 1.04731 0.00000 0.00000 -0.00025 -0.00025 1.04706 D20 -3.14144 0.00000 0.00000 -0.00034 -0.00034 3.14141 D21 -1.04707 0.00000 0.00000 -0.00029 -0.00029 -1.04736 D22 -3.14150 0.00000 0.00000 -0.00020 -0.00020 3.14148 D23 -1.04706 0.00000 0.00000 -0.00029 -0.00029 -1.04735 D24 1.04730 0.00000 0.00000 -0.00024 -0.00024 1.04706 D25 -1.04709 0.00000 0.00000 -0.00023 -0.00023 -1.04732 D26 1.04735 0.00000 0.00000 -0.00032 -0.00032 1.04703 D27 -3.14147 0.00000 0.00000 -0.00027 -0.00027 3.14144 D28 -1.04690 0.00000 0.00000 0.00010 0.00010 -1.04680 D29 -3.14134 0.00000 0.00000 0.00013 0.00013 -3.14121 D30 1.04749 0.00000 0.00000 0.00012 0.00011 1.04761 D31 1.04751 0.00000 0.00000 0.00012 0.00011 1.04762 D32 -1.04693 0.00000 0.00000 0.00015 0.00015 -1.04678 D33 -3.14129 0.00000 0.00000 0.00013 0.00013 -3.14116 D34 -3.14128 0.00000 0.00000 0.00009 0.00009 -3.14119 D35 1.04747 0.00000 0.00000 0.00013 0.00012 1.04759 D36 -1.04689 0.00000 0.00000 0.00011 0.00011 -1.04678 Item Value Threshold Converged? Maximum Force 0.000751 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.002495 0.001800 NO RMS Displacement 0.000914 0.001200 YES Predicted change in Energy=-4.797302D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982867 0.603305 1.232508 2 1 0 0.107266 0.597785 1.222831 3 1 0 -1.351534 1.629223 1.222869 4 1 0 -1.351424 0.081987 2.116199 5 6 0 -0.982870 -1.531552 0.000053 6 1 0 -1.352080 -2.036320 0.893029 7 1 0 -1.350895 -2.036040 -0.893570 8 1 0 0.107270 -1.520441 0.000784 9 6 0 -2.995611 -0.108399 0.000034 10 1 0 -3.348567 0.923073 0.000174 11 1 0 -3.348516 -0.624073 -0.893306 12 1 0 -3.348419 -0.624266 0.893301 13 6 0 -0.982925 0.603234 -1.232605 14 1 0 -1.351221 1.629286 -1.222825 15 1 0 0.107205 0.597332 -1.223243 16 1 0 -1.351915 0.082102 -2.116222 17 7 0 -1.486055 -0.108343 -0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090189 0.000000 3 H 1.090191 1.786606 0.000000 4 H 1.090191 1.786597 1.786611 0.000000 5 C 2.465067 2.686569 3.409059 2.686524 0.000000 6 H 2.686854 3.029351 3.680353 2.446093 1.090189 7 H 3.409074 3.680002 4.232429 3.680318 1.090189 8 H 2.686231 2.445461 3.679943 3.028291 1.090196 9 C 2.465087 3.409072 2.686567 2.686587 2.465054 10 H 2.686529 3.680147 2.445766 3.028790 3.409062 11 H 3.409081 4.232422 3.680146 3.680219 2.686613 12 H 2.686602 3.680184 3.028923 2.445866 2.686426 13 C 2.465112 2.686579 2.686610 3.409102 2.465108 14 H 2.686444 3.028598 2.445693 3.680110 3.409107 15 H 2.686820 2.446073 3.029221 3.680360 2.686422 16 H 3.409082 3.680273 3.680096 4.232421 2.686763 17 N 1.509551 2.128998 2.129006 2.129013 1.509542 6 7 8 9 10 6 H 0.000000 7 H 1.786599 0.000000 8 H 1.786599 1.786604 0.000000 9 C 2.686171 2.686897 3.409066 0.000000 10 H 3.679831 3.680464 4.232442 1.090189 0.000000 11 H 3.028397 2.446250 3.680397 1.090191 1.786608 12 H 2.445254 3.029211 3.679878 1.090192 1.786598 13 C 3.409082 2.686282 2.686963 2.465102 2.686690 14 H 4.232435 3.680084 3.680380 2.686811 2.446191 15 H 3.680250 3.028099 2.446058 3.409096 3.680383 16 H 3.680123 2.445691 3.029699 2.686367 3.028693 17 N 2.128982 2.129020 2.129015 1.509556 2.129030 11 12 13 14 15 11 H 0.000000 12 H 1.786607 0.000000 13 C 2.686527 3.409076 0.000000 14 H 3.029092 3.680392 1.090193 0.000000 15 H 3.680040 4.232423 1.090186 1.786600 0.000000 16 H 2.445531 3.679975 1.090189 1.786599 1.786590 17 N 2.129017 2.128987 1.509559 2.129039 2.129026 16 17 16 H 0.000000 17 N 2.128993 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -0.537580 1.318073 -0.502435 2 1 0 -0.300033 2.095864 0.223600 3 1 0 -0.071662 1.546810 -1.461139 4 1 0 -1.618064 1.235925 -0.622112 5 6 0 -0.637110 -0.329829 1.328157 6 1 0 -1.716739 -0.399806 1.193931 7 1 0 -0.242008 -1.282191 1.682297 8 1 0 -0.399451 0.461202 2.039716 9 6 0 -0.321934 -1.087381 -0.996336 10 1 0 0.142170 -0.839790 -1.951228 11 1 0 0.070308 -2.034152 -0.624465 12 1 0 -1.404111 -1.150798 -1.112049 13 6 0 1.496624 0.099135 0.170605 14 1 0 1.946666 0.337806 -0.793251 15 1 0 1.718260 0.886151 0.891708 16 1 0 1.874558 -0.857071 0.533025 17 7 0 0.000015 0.000009 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168695 4.6167982 4.6167390 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0769817837 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.728003 0.313447 -0.473197 0.384509 Ang= 86.56 deg. Keep R1 ints in memory in canonical form, NReq=43473520. 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) = -214.181271813 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0102 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 -0.000022302 -0.000035983 -0.000060691 2 1 -0.000018564 0.000005218 0.000005364 3 1 0.000009490 -0.000013858 0.000010649 4 1 0.000009911 0.000010910 -0.000012495 5 6 -0.000013559 0.000066553 0.000001160 6 1 0.000011596 0.000000440 -0.000016469 7 1 0.000005013 -0.000001393 0.000016678 8 1 -0.000022037 -0.000005016 -0.000005096 9 6 0.000066995 -0.000003623 -0.000001141 10 1 0.000001782 -0.000021898 -0.000001262 11 1 0.000000769 0.000011007 0.000021818 12 1 -0.000003443 0.000012873 -0.000020184 13 6 -0.000025604 -0.000034543 0.000052262 14 1 0.000007931 -0.000018316 -0.000004202 15 1 -0.000015573 0.000004793 -0.000003191 16 1 0.000012146 0.000015634 0.000009605 17 7 -0.000004551 0.000007203 0.000007194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066995 RMS 0.000021944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069730 RMS 0.000017102 Search for a local minimum. Step number 4 out of a maximum of 92 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= -4.54D-06 DEPred=-4.80D-06 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 6.84D-03 DXNew= 8.4853D-01 2.0525D-02 Trust test= 9.46D-01 RLast= 6.84D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.04733 Eigenvalues --- 0.04734 0.04735 0.05823 0.05823 0.05823 Eigenvalues --- 0.05824 0.05824 0.05824 0.05824 0.05824 Eigenvalues --- 0.14378 0.14384 0.14484 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.28519 Eigenvalues --- 0.28519 0.28519 0.33165 0.36905 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37247 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.87967327D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10035 -0.09850 -0.00185 Iteration 1 RMS(Cart)= 0.00049813 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R2 2.06016 -0.00002 -0.00005 0.00001 -0.00004 2.06012 R3 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R4 2.85264 -0.00007 -0.00024 -0.00004 -0.00028 2.85236 R5 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R6 2.06016 -0.00001 -0.00005 0.00001 -0.00004 2.06012 R7 2.06017 -0.00002 -0.00005 -0.00001 -0.00006 2.06011 R8 2.85262 -0.00006 -0.00024 -0.00001 -0.00025 2.85237 R9 2.06016 -0.00002 -0.00005 -0.00001 -0.00006 2.06010 R10 2.06016 -0.00002 -0.00005 -0.00001 -0.00006 2.06010 R11 2.06016 -0.00002 -0.00005 -0.00001 -0.00006 2.06010 R12 2.85265 -0.00007 -0.00025 -0.00002 -0.00026 2.85238 R13 2.06017 -0.00002 -0.00005 -0.00001 -0.00006 2.06011 R14 2.06015 -0.00002 -0.00005 0.00001 -0.00004 2.06011 R15 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R16 2.85265 -0.00007 -0.00024 -0.00003 -0.00027 2.85239 A1 1.92073 -0.00001 -0.00008 -0.00001 -0.00009 1.92064 A2 1.92072 -0.00001 -0.00008 0.00000 -0.00008 1.92063 A3 1.90042 0.00001 0.00008 0.00000 0.00008 1.90050 A4 1.92074 -0.00001 -0.00008 -0.00001 -0.00008 1.92065 A5 1.90043 0.00001 0.00008 0.00005 0.00013 1.90056 A6 1.90044 0.00000 0.00008 -0.00003 0.00005 1.90049 A7 1.92072 -0.00001 -0.00008 -0.00003 -0.00011 1.92062 A8 1.92071 -0.00001 -0.00008 0.00001 -0.00007 1.92064 A9 1.90041 0.00001 0.00008 0.00003 0.00011 1.90051 A10 1.92072 -0.00001 -0.00008 0.00000 -0.00008 1.92064 A11 1.90046 0.00001 0.00008 0.00001 0.00009 1.90055 A12 1.90044 0.00000 0.00008 -0.00002 0.00006 1.90051 A13 1.92073 -0.00001 -0.00008 -0.00001 -0.00009 1.92064 A14 1.92072 -0.00001 -0.00008 -0.00001 -0.00009 1.92063 A15 1.90046 0.00000 0.00008 -0.00003 0.00005 1.90051 A16 1.92073 -0.00001 -0.00008 -0.00001 -0.00009 1.92064 A17 1.90044 0.00001 0.00008 0.00000 0.00008 1.90051 A18 1.90039 0.00001 0.00007 0.00007 0.00014 1.90053 A19 1.92072 -0.00001 -0.00008 0.00000 -0.00008 1.92064 A20 1.92072 -0.00001 -0.00008 0.00000 -0.00007 1.92064 A21 1.90046 0.00000 0.00008 -0.00003 0.00005 1.90051 A22 1.92071 -0.00001 -0.00008 0.00000 -0.00008 1.92064 A23 1.90045 0.00000 0.00008 -0.00003 0.00005 1.90050 A24 1.90040 0.00001 0.00008 0.00006 0.00013 1.90054 A25 1.91062 0.00000 0.00000 -0.00001 -0.00002 1.91060 A26 1.91063 0.00000 0.00000 0.00003 0.00003 1.91066 A27 1.91066 0.00000 0.00000 -0.00002 -0.00001 1.91064 A28 1.91060 0.00000 0.00000 0.00003 0.00003 1.91063 A29 1.91066 0.00000 0.00000 -0.00003 -0.00003 1.91063 A30 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 D1 1.04726 0.00000 -0.00004 0.00042 0.00038 1.04764 D2 -3.14159 0.00000 -0.00005 0.00047 0.00043 -3.14116 D3 -1.04717 0.00000 -0.00004 0.00048 0.00044 -1.04673 D4 -3.14154 0.00000 -0.00004 0.00044 0.00040 -3.14113 D5 -1.04719 0.00000 -0.00005 0.00049 0.00045 -1.04675 D6 1.04722 0.00000 -0.00004 0.00050 0.00046 1.04768 D7 -1.04712 0.00000 -0.00004 0.00044 0.00041 -1.04672 D8 1.04722 0.00000 -0.00004 0.00049 0.00045 1.04767 D9 -3.14156 0.00000 -0.00004 0.00050 0.00046 -3.14109 D10 1.04788 0.00000 0.00008 -0.00117 -0.00109 1.04680 D11 -1.04648 0.00000 0.00009 -0.00122 -0.00113 -1.04761 D12 -3.14087 0.00000 0.00008 -0.00121 -0.00113 3.14118 D13 -3.14091 0.00000 0.00008 -0.00118 -0.00110 3.14118 D14 1.04792 0.00000 0.00009 -0.00123 -0.00114 1.04678 D15 -1.04648 0.00000 0.00008 -0.00123 -0.00114 -1.04762 D16 -1.04649 0.00000 0.00009 -0.00119 -0.00110 -1.04760 D17 -3.14085 0.00000 0.00009 -0.00124 -0.00115 3.14119 D18 1.04794 0.00000 0.00009 -0.00123 -0.00115 1.04679 D19 1.04706 0.00000 -0.00002 0.00050 0.00048 1.04754 D20 3.14141 0.00000 -0.00003 0.00053 0.00049 -3.14128 D21 -1.04736 0.00000 -0.00003 0.00051 0.00048 -1.04689 D22 3.14148 0.00000 -0.00002 0.00047 0.00045 -3.14126 D23 -1.04735 0.00000 -0.00003 0.00049 0.00046 -1.04689 D24 1.04706 0.00000 -0.00002 0.00047 0.00044 1.04750 D25 -1.04732 0.00000 -0.00002 0.00049 0.00047 -1.04685 D26 1.04703 0.00000 -0.00003 0.00052 0.00049 1.04752 D27 3.14144 0.00000 -0.00003 0.00049 0.00047 -3.14128 D28 -1.04680 0.00000 0.00001 -0.00046 -0.00045 -1.04725 D29 -3.14121 0.00000 0.00001 -0.00042 -0.00040 3.14158 D30 1.04761 0.00000 0.00001 -0.00043 -0.00042 1.04719 D31 1.04762 0.00000 0.00001 -0.00050 -0.00049 1.04713 D32 -1.04678 0.00000 0.00002 -0.00046 -0.00044 -1.04723 D33 -3.14116 0.00000 0.00001 -0.00047 -0.00046 3.14157 D34 -3.14119 0.00000 0.00001 -0.00048 -0.00047 3.14153 D35 1.04759 0.00000 0.00001 -0.00044 -0.00042 1.04717 D36 -1.04678 0.00000 0.00001 -0.00045 -0.00044 -1.04722 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002141 0.001800 NO RMS Displacement 0.000498 0.001200 YES Predicted change in Energy=-6.832860D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982965 0.603137 1.232464 2 1 0 0.107142 0.597968 1.222706 3 1 0 -1.351860 1.628952 1.223211 4 1 0 -1.351197 0.081579 2.116116 5 6 0 -0.982975 -1.531439 0.000011 6 1 0 -1.351260 -2.036008 0.893452 7 1 0 -1.351844 -2.036271 -0.893044 8 1 0 0.107133 -1.520424 -0.000349 9 6 0 -2.995497 -0.108318 -0.000083 10 1 0 -3.348437 0.923128 -0.000415 11 1 0 -3.348423 -0.624295 -0.893198 12 1 0 -3.348543 -0.623751 0.893301 13 6 0 -0.982852 0.603199 -1.232402 14 1 0 -1.351410 1.629128 -1.222871 15 1 0 0.107257 0.597674 -1.222758 16 1 0 -1.351345 0.081976 -2.116140 17 7 0 -1.486080 -0.108344 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 H 1.090168 1.786510 0.000000 4 H 1.090165 1.786503 1.786517 0.000000 5 C 2.464823 2.686580 3.408866 2.686134 0.000000 6 H 2.686197 3.028725 3.679765 2.445216 1.090166 7 H 3.408861 3.680253 4.232305 3.679719 1.090169 8 H 2.686569 2.446109 3.680263 3.028624 1.090164 9 C 2.464878 3.408874 2.686280 2.686649 2.464856 10 H 2.686605 3.680052 2.445766 3.029336 3.408857 11 H 3.408874 4.232247 3.680024 3.680101 2.686276 12 H 2.686307 3.680063 3.028243 2.445845 2.686592 13 C 2.464866 2.686200 2.686703 3.408862 2.464856 14 H 2.686462 3.028450 2.446082 3.680183 3.408865 15 H 2.686397 2.445464 3.029079 3.679880 2.686427 16 H 3.408879 3.679854 3.680272 4.232256 2.686428 17 N 1.509404 2.128908 2.128958 2.128901 1.509408 6 7 8 9 10 6 H 0.000000 7 H 1.786496 0.000000 8 H 1.786510 1.786510 0.000000 9 C 2.686616 2.686257 3.408864 0.000000 10 H 3.680244 3.679839 4.232247 1.090159 0.000000 11 H 3.028814 2.445405 3.679823 1.090158 1.786499 12 H 2.446142 3.028705 3.680263 1.090160 1.786494 13 C 3.408869 2.686656 2.686223 2.464874 2.686287 14 H 4.232262 3.680209 3.679889 2.686438 2.445599 15 H 3.679931 3.029085 2.445531 3.408876 3.679927 16 H 3.680149 2.446004 3.028434 2.686473 3.028564 17 N 2.128925 2.128954 2.128919 1.509417 2.128922 11 12 13 14 15 11 H 0.000000 12 H 1.786500 0.000000 13 C 2.686583 3.408887 0.000000 14 H 3.028971 3.679971 1.090163 0.000000 15 H 3.680155 4.232273 1.090165 1.786506 0.000000 16 H 2.445961 3.680161 1.090162 1.786507 1.786504 17 N 2.128927 2.128944 1.509418 2.128933 2.128924 16 17 16 H 0.000000 17 N 2.128947 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -0.958509 -0.415924 -1.089300 2 1 0 -1.939635 0.009489 -0.877475 3 1 0 -0.588866 -0.044877 -2.045415 4 1 0 -1.019495 -1.504201 -1.109157 5 6 0 -0.499492 -0.508083 1.330651 6 1 0 -0.564075 -1.595631 1.291533 7 1 0 0.199288 -0.203076 2.109845 8 1 0 -1.484122 -0.082012 1.524105 9 6 0 1.364104 -0.581966 -0.280892 10 1 0 1.715696 -0.208945 -1.243017 11 1 0 2.048151 -0.276263 0.510985 12 1 0 1.285431 -1.668954 -0.307705 13 6 0 0.093901 1.505978 0.039543 14 1 0 0.455222 1.862566 -0.925210 15 1 0 -0.895522 1.916089 0.242793 16 1 0 0.787847 1.795780 0.828788 17 7 0 0.000008 0.000002 -0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175328 4.6175116 4.6174294 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0911737542 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.735622 0.216605 0.157998 -0.622076 Ang= 85.28 deg. Keep R1 ints in memory in canonical form, NReq=43473520. 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) = -214.181272507 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0102 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 0.000006470 0.000007235 0.000009078 2 1 0.000002194 -0.000000371 -0.000000024 3 1 0.000001396 -0.000004069 -0.000006630 4 1 -0.000004215 0.000001776 0.000001578 5 6 -0.000002008 -0.000010029 0.000000597 6 1 -0.000002899 0.000005600 0.000000507 7 1 0.000002648 0.000007803 -0.000003100 8 1 0.000004524 -0.000004400 0.000002988 9 6 0.000002898 -0.000000483 0.000004947 10 1 -0.000006757 0.000005982 0.000002622 11 1 0.000000173 -0.000000426 -0.000005527 12 1 0.000001580 -0.000004263 0.000003245 13 6 0.000002112 0.000008058 -0.000005126 14 1 0.000000298 -0.000000835 0.000001799 15 1 -0.000004172 -0.000001601 0.000002054 16 1 -0.000003014 -0.000004067 0.000001157 17 7 -0.000001228 -0.000005910 -0.000010164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010164 RMS 0.000004456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009653 RMS 0.000003545 Search for a local minimum. Step number 5 out of a maximum of 92 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= -6.93D-07 DEPred=-6.83D-08 R= 1.01D+01 Trust test= 1.01D+01 RLast= 4.16D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00225 0.00230 0.00230 0.00325 0.04733 Eigenvalues --- 0.04734 0.04758 0.05812 0.05822 0.05822 Eigenvalues --- 0.05823 0.05823 0.05823 0.05823 0.05851 Eigenvalues --- 0.13523 0.14384 0.14516 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16816 0.28486 Eigenvalues --- 0.28519 0.28540 0.30714 0.36698 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37237 0.37556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.51939457D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.51689 0.53102 -0.04759 -0.00031 Iteration 1 RMS(Cart)= 0.00024934 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R2 2.06012 0.00000 0.00000 0.00000 -0.00001 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R4 2.85236 0.00001 0.00002 0.00000 0.00002 2.85238 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06012 0.00000 -0.00001 0.00000 0.00000 2.06012 R7 2.06011 0.00000 0.00001 0.00000 0.00001 2.06012 R8 2.85237 0.00000 0.00000 0.00000 0.00001 2.85237 R9 2.06010 0.00001 0.00000 0.00001 0.00001 2.06011 R10 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R11 2.06010 0.00000 0.00000 0.00000 0.00001 2.06011 R12 2.85238 0.00000 0.00001 0.00000 0.00001 2.85239 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 -0.00001 0.00000 -0.00001 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85239 0.00000 0.00001 -0.00001 0.00000 2.85239 A1 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92064 A2 1.92063 0.00000 0.00001 0.00001 0.00002 1.92065 A3 1.90050 0.00000 0.00000 0.00001 0.00001 1.90051 A4 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A5 1.90056 -0.00001 -0.00003 -0.00001 -0.00004 1.90052 A6 1.90049 0.00000 0.00001 0.00000 0.00001 1.90049 A7 1.92062 0.00001 0.00002 0.00001 0.00002 1.92064 A8 1.92064 0.00000 0.00000 0.00000 0.00000 1.92065 A9 1.90051 -0.00001 -0.00002 -0.00001 -0.00003 1.90049 A10 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92064 A11 1.90055 -0.00001 -0.00001 -0.00002 -0.00003 1.90052 A12 1.90051 0.00001 0.00000 0.00003 0.00003 1.90054 A13 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92064 A14 1.92063 0.00000 0.00001 -0.00001 0.00000 1.92063 A15 1.90051 0.00001 0.00001 0.00002 0.00003 1.90054 A16 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92064 A17 1.90051 0.00000 0.00000 -0.00001 -0.00001 1.90050 A18 1.90053 -0.00001 -0.00004 0.00002 -0.00002 1.90052 A19 1.92064 0.00000 0.00001 0.00000 0.00001 1.92065 A20 1.92064 0.00000 0.00000 0.00001 0.00001 1.92066 A21 1.90051 0.00000 0.00001 -0.00001 0.00000 1.90051 A22 1.92064 0.00000 0.00000 0.00001 0.00001 1.92065 A23 1.90050 0.00000 0.00001 -0.00002 -0.00001 1.90049 A24 1.90054 -0.00001 -0.00003 0.00001 -0.00002 1.90052 A25 1.91060 0.00000 0.00001 0.00001 0.00001 1.91062 A26 1.91066 0.00000 -0.00002 0.00001 -0.00001 1.91065 A27 1.91064 0.00000 0.00001 -0.00001 0.00000 1.91064 A28 1.91063 0.00000 -0.00002 0.00000 -0.00002 1.91061 A29 1.91063 0.00000 0.00002 0.00000 0.00001 1.91064 A30 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 D1 1.04764 0.00000 -0.00020 -0.00015 -0.00035 1.04729 D2 -3.14116 0.00000 -0.00023 -0.00014 -0.00037 -3.14153 D3 -1.04673 0.00000 -0.00023 -0.00014 -0.00037 -1.04711 D4 -3.14113 0.00000 -0.00021 -0.00016 -0.00037 -3.14150 D5 -1.04675 0.00000 -0.00024 -0.00015 -0.00039 -1.04713 D6 1.04768 0.00000 -0.00024 -0.00015 -0.00039 1.04729 D7 -1.04672 0.00000 -0.00021 -0.00017 -0.00038 -1.04710 D8 1.04767 0.00000 -0.00024 -0.00016 -0.00040 1.04727 D9 -3.14109 0.00000 -0.00024 -0.00016 -0.00040 -3.14150 D10 1.04680 0.00000 0.00056 -0.00010 0.00046 1.04726 D11 -1.04761 0.00000 0.00059 -0.00011 0.00047 -1.04713 D12 3.14118 0.00000 0.00059 -0.00011 0.00048 -3.14153 D13 3.14118 0.00000 0.00057 -0.00011 0.00046 -3.14155 D14 1.04678 0.00000 0.00059 -0.00012 0.00047 1.04725 D15 -1.04762 0.00000 0.00059 -0.00012 0.00047 -1.04715 D16 -1.04760 0.00000 0.00057 -0.00011 0.00046 -1.04714 D17 3.14119 0.00000 0.00060 -0.00013 0.00047 -3.14153 D18 1.04679 0.00000 0.00060 -0.00012 0.00047 1.04726 D19 1.04754 0.00000 -0.00024 -0.00011 -0.00035 1.04718 D20 -3.14128 0.00000 -0.00026 -0.00010 -0.00035 3.14156 D21 -1.04689 0.00000 -0.00024 -0.00010 -0.00035 -1.04723 D22 -3.14126 0.00000 -0.00022 -0.00012 -0.00034 3.14158 D23 -1.04689 0.00000 -0.00024 -0.00010 -0.00034 -1.04723 D24 1.04750 0.00000 -0.00023 -0.00011 -0.00034 1.04717 D25 -1.04685 0.00000 -0.00024 -0.00012 -0.00036 -1.04721 D26 1.04752 0.00000 -0.00025 -0.00011 -0.00036 1.04716 D27 -3.14128 0.00000 -0.00024 -0.00011 -0.00035 3.14155 D28 -1.04725 0.00000 0.00022 -0.00017 0.00005 -1.04719 D29 3.14158 0.00000 0.00020 -0.00017 0.00003 -3.14158 D30 1.04719 0.00000 0.00021 -0.00016 0.00005 1.04723 D31 1.04713 0.00000 0.00024 -0.00019 0.00006 1.04719 D32 -1.04723 0.00000 0.00022 -0.00019 0.00003 -1.04719 D33 3.14157 0.00000 0.00023 -0.00018 0.00005 -3.14157 D34 3.14153 0.00000 0.00023 -0.00018 0.00005 3.14158 D35 1.04717 0.00000 0.00021 -0.00018 0.00003 1.04719 D36 -1.04722 0.00000 0.00022 -0.00018 0.00004 -1.04718 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000838 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-1.377467D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5094 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5094 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5094 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5094 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0446 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0443 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8905 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0452 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8941 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8898 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0432 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0448 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8914 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0446 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8935 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8911 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0447 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0441 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8909 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0447 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8914 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8926 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0445 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0448 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8915 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0444 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8907 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8927 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4695 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4726 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4717 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.471 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4709 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4716 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 60.0254 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -179.9751 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -59.9735 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -179.9737 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -59.9742 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0274 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -59.9725 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.027 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -179.9713 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9771 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0235 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -180.0236 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -180.0236 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 59.9759 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0243 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0228 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) -180.0233 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 59.9766 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 60.0194 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 180.018 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -59.9823 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 180.0191 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -59.9823 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0174 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -59.9803 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 60.0183 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 180.018 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -60.0029 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -180.0009 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 59.9993 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 59.9964 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -60.0016 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -180.0014 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 179.9962 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 59.9982 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -60.0015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982965 0.603137 1.232464 2 1 0 0.107142 0.597968 1.222706 3 1 0 -1.351860 1.628952 1.223211 4 1 0 -1.351197 0.081579 2.116116 5 6 0 -0.982975 -1.531439 0.000011 6 1 0 -1.351260 -2.036008 0.893452 7 1 0 -1.351844 -2.036271 -0.893044 8 1 0 0.107133 -1.520424 -0.000349 9 6 0 -2.995497 -0.108318 -0.000083 10 1 0 -3.348437 0.923128 -0.000415 11 1 0 -3.348423 -0.624295 -0.893198 12 1 0 -3.348543 -0.623751 0.893301 13 6 0 -0.982852 0.603199 -1.232402 14 1 0 -1.351410 1.629128 -1.222871 15 1 0 0.107257 0.597674 -1.222758 16 1 0 -1.351345 0.081976 -2.116140 17 7 0 -1.486080 -0.108344 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 H 1.090168 1.786510 0.000000 4 H 1.090165 1.786503 1.786517 0.000000 5 C 2.464823 2.686580 3.408866 2.686134 0.000000 6 H 2.686197 3.028725 3.679765 2.445216 1.090166 7 H 3.408861 3.680253 4.232305 3.679719 1.090169 8 H 2.686569 2.446109 3.680263 3.028624 1.090164 9 C 2.464878 3.408874 2.686280 2.686649 2.464856 10 H 2.686605 3.680052 2.445766 3.029336 3.408857 11 H 3.408874 4.232247 3.680024 3.680101 2.686276 12 H 2.686307 3.680063 3.028243 2.445845 2.686592 13 C 2.464866 2.686200 2.686703 3.408862 2.464856 14 H 2.686462 3.028450 2.446082 3.680183 3.408865 15 H 2.686397 2.445464 3.029079 3.679880 2.686427 16 H 3.408879 3.679854 3.680272 4.232256 2.686428 17 N 1.509404 2.128908 2.128958 2.128901 1.509408 6 7 8 9 10 6 H 0.000000 7 H 1.786496 0.000000 8 H 1.786510 1.786510 0.000000 9 C 2.686616 2.686257 3.408864 0.000000 10 H 3.680244 3.679839 4.232247 1.090159 0.000000 11 H 3.028814 2.445405 3.679823 1.090158 1.786499 12 H 2.446142 3.028705 3.680263 1.090160 1.786494 13 C 3.408869 2.686656 2.686223 2.464874 2.686287 14 H 4.232262 3.680209 3.679889 2.686438 2.445599 15 H 3.679931 3.029085 2.445531 3.408876 3.679927 16 H 3.680149 2.446004 3.028434 2.686473 3.028564 17 N 2.128925 2.128954 2.128919 1.509417 2.128922 11 12 13 14 15 11 H 0.000000 12 H 1.786500 0.000000 13 C 2.686583 3.408887 0.000000 14 H 3.028971 3.679971 1.090163 0.000000 15 H 3.680155 4.232273 1.090165 1.786506 0.000000 16 H 2.445961 3.680161 1.090162 1.786507 1.786504 17 N 2.128927 2.128944 1.509418 2.128933 2.128924 16 17 16 H 0.000000 17 N 2.128947 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -0.958509 -0.415924 -1.089300 2 1 0 -1.939635 0.009489 -0.877475 3 1 0 -0.588866 -0.044877 -2.045415 4 1 0 -1.019495 -1.504201 -1.109157 5 6 0 -0.499492 -0.508083 1.330651 6 1 0 -0.564075 -1.595631 1.291533 7 1 0 0.199288 -0.203076 2.109845 8 1 0 -1.484122 -0.082012 1.524105 9 6 0 1.364104 -0.581966 -0.280892 10 1 0 1.715696 -0.208945 -1.243017 11 1 0 2.048151 -0.276263 0.510985 12 1 0 1.285431 -1.668954 -0.307705 13 6 0 0.093901 1.505978 0.039543 14 1 0 0.455222 1.862566 -0.925210 15 1 0 -0.895522 1.916089 0.242793 16 1 0 0.787847 1.795780 0.828788 17 7 0 0.000008 0.000002 -0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175328 4.6175116 4.6174294 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19646 -0.92556 -0.92556 -0.92556 -0.80746 Alpha occ. eigenvalues -- -0.69897 -0.69896 -0.69896 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58034 -0.58034 -0.58034 -0.57935 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13301 -0.06862 -0.06663 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02630 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29680 Alpha virt. eigenvalues -- 0.29681 0.37132 0.44844 0.44845 0.44845 Alpha virt. eigenvalues -- 0.54824 0.54825 0.54825 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62482 0.67851 0.67852 0.67852 0.67969 Alpha virt. eigenvalues -- 0.73003 0.73119 0.73119 0.73119 0.73825 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27494 1.27495 1.27497 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58821 1.61880 1.61880 Alpha virt. eigenvalues -- 1.61881 1.63900 1.63901 1.69275 1.69276 Alpha virt. eigenvalues -- 1.69277 1.82227 1.82227 1.82227 1.83661 Alpha virt. eigenvalues -- 1.86858 1.86860 1.86860 1.90598 1.91321 Alpha virt. eigenvalues -- 1.91322 1.91322 1.92366 1.92367 2.10497 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21819 2.21819 2.21820 Alpha virt. eigenvalues -- 2.40719 2.40721 2.44141 2.44141 2.44142 Alpha virt. eigenvalues -- 2.47243 2.47844 2.47844 2.47845 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66410 2.71267 2.71268 2.75277 Alpha virt. eigenvalues -- 2.75278 2.75279 2.95983 3.03760 3.03760 Alpha virt. eigenvalues -- 3.03761 3.20524 3.20525 3.20526 3.23326 Alpha virt. eigenvalues -- 3.23327 3.23327 3.32455 3.32455 3.96326 Alpha virt. eigenvalues -- 4.31130 4.33175 4.33176 4.33176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928712 0.390122 0.390121 0.390122 -0.045929 -0.002993 2 H 0.390122 0.499899 -0.023037 -0.023037 -0.002988 -0.000389 3 H 0.390121 -0.023037 0.499889 -0.023036 0.003862 0.000011 4 H 0.390122 -0.023037 -0.023036 0.499900 -0.002993 0.003159 5 C -0.045929 -0.002988 0.003862 -0.002993 4.928729 0.390122 6 H -0.002993 -0.000389 0.000011 0.003159 0.390122 0.499899 7 H 0.003862 0.000010 -0.000192 0.000011 0.390121 -0.023038 8 H -0.002987 0.003153 0.000010 -0.000389 0.390122 -0.023036 9 C -0.045924 0.003863 -0.002989 -0.002991 -0.045932 -0.002988 10 H -0.002991 0.000010 0.003155 -0.000388 0.003863 0.000010 11 H 0.003862 -0.000192 0.000011 0.000010 -0.002992 -0.000389 12 H -0.002988 0.000011 -0.000389 0.003155 -0.002988 0.003153 13 C -0.045926 -0.002991 -0.002988 0.003863 -0.045926 0.003862 14 H -0.002987 -0.000389 0.003153 0.000010 0.003862 -0.000192 15 H -0.002992 0.003157 -0.000388 0.000010 -0.002992 0.000010 16 H 0.003862 0.000011 0.000010 -0.000192 -0.002988 0.000010 17 N 0.240693 -0.028840 -0.028836 -0.028840 0.240690 -0.028839 7 8 9 10 11 12 1 C 0.003862 -0.002987 -0.045924 -0.002991 0.003862 -0.002988 2 H 0.000010 0.003153 0.003863 0.000010 -0.000192 0.000011 3 H -0.000192 0.000010 -0.002989 0.003155 0.000011 -0.000389 4 H 0.000011 -0.000389 -0.002991 -0.000388 0.000010 0.003155 5 C 0.390121 0.390122 -0.045932 0.003863 -0.002992 -0.002988 6 H -0.023038 -0.023036 -0.002988 0.000010 -0.000389 0.003153 7 H 0.499893 -0.023036 -0.002992 0.000011 0.003158 -0.000389 8 H -0.023036 0.499896 0.003863 -0.000192 0.000011 0.000010 9 C -0.002992 0.003863 4.928715 0.390122 0.390123 0.390123 10 H 0.000011 -0.000192 0.390122 0.499895 -0.023036 -0.023037 11 H 0.003158 0.000011 0.390123 -0.023036 0.499894 -0.023037 12 H -0.000389 0.000010 0.390123 -0.023037 -0.023037 0.499891 13 C -0.002989 -0.002991 -0.045924 -0.002991 -0.002989 0.003862 14 H 0.000010 0.000011 -0.002991 0.003156 -0.000389 0.000010 15 H -0.000388 0.003157 0.003862 0.000011 0.000010 -0.000192 16 H 0.003154 -0.000389 -0.002988 -0.000389 0.003154 0.000010 17 N -0.028836 -0.028840 0.240691 -0.028838 -0.028837 -0.028838 13 14 15 16 17 1 C -0.045926 -0.002987 -0.002992 0.003862 0.240693 2 H -0.002991 -0.000389 0.003157 0.000011 -0.028840 3 H -0.002988 0.003153 -0.000388 0.000010 -0.028836 4 H 0.003863 0.000010 0.000010 -0.000192 -0.028840 5 C -0.045926 0.003862 -0.002992 -0.002988 0.240690 6 H 0.003862 -0.000192 0.000010 0.000010 -0.028839 7 H -0.002989 0.000010 -0.000388 0.003154 -0.028836 8 H -0.002991 0.000011 0.003157 -0.000389 -0.028840 9 C -0.045924 -0.002991 0.003862 -0.002988 0.240691 10 H -0.002991 0.003156 0.000011 -0.000389 -0.028838 11 H -0.002989 -0.000389 0.000010 0.003154 -0.028837 12 H 0.003862 0.000010 -0.000192 0.000010 -0.028838 13 C 4.928709 0.390121 0.390121 0.390122 0.240691 14 H 0.390121 0.499895 -0.023036 -0.023037 -0.028838 15 H 0.390121 -0.023036 0.499899 -0.023037 -0.028838 16 H 0.390122 -0.023037 -0.023037 0.499892 -0.028838 17 N 0.240691 -0.028838 -0.028838 -0.028838 6.780285 Mulliken charges: 1 1 C -0.195638 2 H 0.181628 3 H 0.181633 4 H 0.181626 5 C -0.195643 6 H 0.181627 7 H 0.181630 8 H 0.181629 9 C -0.195642 10 H 0.181629 11 H 0.181629 12 H 0.181633 13 C -0.195638 14 H 0.181630 15 H 0.181626 16 H 0.181633 17 N -0.396994 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349249 5 C 0.349243 9 C 0.349250 13 C 0.349252 17 N -0.396994 Electronic spatial extent (au): = 447.1175 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8376 YY= -25.8376 ZZ= -25.8377 XY= -0.0001 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= -0.0001 XY= -0.0001 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5728 YYY= 1.1238 ZZZ= 0.3883 XYY= 0.1403 XXY= -0.5880 XXZ= -0.4440 XZZ= -0.7123 YZZ= -0.5356 YYZ= 0.0556 XYZ= 0.0488 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -172.5429 YYYY= -168.4461 ZZZZ= -171.7800 XXXY= -4.3438 XXXZ= 0.3351 YYYX= 0.7762 YYYZ= 0.3922 ZZZX= 0.1327 ZZZY= -2.6826 XXYY= -59.9273 XXZZ= -56.5866 YYZZ= -60.6814 XXYZ= 2.2903 YYXZ= -0.4674 ZZXY= 3.5670 N-N= 2.130911737542D+02 E-N=-9.116430228667D+02 KE= 2.120121750797D+02 1\1\GINC-CX1-29-15-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\18 -Nov-2014\0\\# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine\\NCH4 6-31G Optimisation\\1,1\C,-0.9829649709,0.6031368669,1.2 324640345\H,0.1071420508,0.5979682151,1.2227062695\H,-1.3518603975,1.6 289523775,1.2232113772\H,-1.3511967599,0.081578801,2.1161162401\C,-0.9 829749795,-1.5314385016,0.0000106647\H,-1.3512600132,-2.0360077021,0.8 934518065\H,-1.3518443429,-2.036271265,-0.8930441482\H,0.1071332303,-1 .5204239645,-0.0003494092\C,-2.9954966977,-0.1083177356,-0.0000834774\ H,-3.3484371358,0.9231278207,-0.00041525\H,-3.348423437,-0.6242952108, -0.8931982207\H,-3.3485431085,-0.6237505293,0.8933014742\C,-0.98285192 62,0.6031986647,-1.2324016161\H,-1.3514096692,1.6291278196,-1.22287103 18\H,0.1072565713,0.5976741315,-1.2227576379\H,-1.3513452764,0.0819762 631,-2.1161396722\N,-1.4860801078,-0.1083443213,-0.0000013628\\Version =ES64L-G09RevD.01\State=1-A\HF=-214.1812725\RMSD=3.765e-09\RMSF=4.456e -06\Dipole=-0.0000119,-0.0000015,-0.0000086\Quadrupole=0.0000346,-0.00 00146,-0.00002,0.0000699,-0.0000086,-0.0000116\PG=C01 [X(C4H12N1)]\\@ THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY Job cpu time: 0 days 0 hours 11 minutes 25.6 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 18 11:40:48 2014.