Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5504. 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: EM64W-G09RevD.01 13-Apr-2013 10-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jo416\Year 2\3rdyearlab\JOCD_NCH34_FREQ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ul trafine ---------------------------------------------------------------------- 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=1,40=1/1,7; 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=1,40=1/1,7; 99/9=1/99; --------------- JOCD_NCH34_FREQ --------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.45143 1.23679 -1.25659 H 0.09318 2.24504 -1.25757 H 1.52143 1.23847 -1.25562 H 0.09635 0.73127 -2.13024 C 0.45143 1.23679 1.25822 H 0.09508 2.24571 1.25803 H 0.09445 0.73261 2.13187 H 1.52143 1.23645 1.2584 C 0.4514 -0.9411 0.00081 H 0.09494 -1.44542 0.87459 H 0.09452 -1.44557 -0.87271 H 1.5214 -0.94111 0.00055 C -1.60191 0.51085 0.00081 H -1.95859 0.00663 -0.87294 H -1.95859 0.00629 0.87436 H -1.95857 1.51966 0.00101 N -0.06191 0.51084 0.00081 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) 109.4713 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 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) -60.1111 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 179.8889 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 59.8889 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 59.8889 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.1111 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 179.8889 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 179.8889 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 59.8889 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -60.1111 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9786 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 179.9786 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.0214 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9786 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.0214 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 59.9786 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0214 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 59.9786 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 179.9786 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 179.9855 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 59.9854 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0145 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0145 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 179.9855 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9855 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 59.9855 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.0145 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9855 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 59.9888 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 179.9888 estimate D2E/DX2 ! ! D30 D(14,13,17,9) -60.0112 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 179.9888 estimate D2E/DX2 ! ! D32 D(15,13,17,5) -60.0112 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 59.9888 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.0112 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 59.9888 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 179.9888 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 0.451428 1.236792 -1.256594 2 1 0 0.093177 2.245036 -1.257573 3 1 0 1.521426 1.238473 -1.255617 4 1 0 0.096353 0.731265 -2.130245 5 6 0 0.451428 1.236792 1.258215 6 1 0 0.095081 2.245711 1.258027 7 1 0 0.094448 0.732611 2.131866 8 1 0 1.521428 1.236453 1.258404 9 6 0 0.451402 -0.941096 0.000811 10 1 0 0.094938 -1.445421 0.874590 11 1 0 0.094520 -1.445568 -0.872713 12 1 0 1.521401 -0.941109 0.000554 13 6 0 -1.601914 0.510855 0.000811 14 1 0 -1.958587 0.006627 -0.872940 15 1 0 -1.958587 0.006286 0.874363 16 1 0 -1.958569 1.519665 0.001008 17 7 0 -0.061914 0.510836 0.000811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514810 2.733879 2.732078 3.444314 0.000000 6 H 2.732805 2.515601 3.060620 3.711325 1.070000 7 H 3.444314 3.711567 3.710419 4.262112 1.070000 8 H 2.733152 3.063867 2.514022 3.710659 1.070000 9 C 2.514809 3.444313 2.733877 2.732078 2.514809 10 H 3.444314 4.262111 3.711595 3.710390 2.732859 11 H 2.733095 3.710617 3.063781 2.513960 3.444314 12 H 2.732860 3.711365 2.515660 3.060703 2.733095 13 C 2.514809 2.732078 3.444313 2.733878 2.514809 14 H 2.732886 3.060744 3.711385 2.515690 3.444314 15 H 3.444314 3.710376 4.262111 3.711609 2.733068 16 H 2.733069 2.513931 3.710598 3.063742 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 3.444314 2.733150 2.732804 0.000000 10 H 3.710994 2.514869 3.061802 1.070000 0.000000 11 H 4.262112 3.711059 3.710925 1.070000 1.747303 12 H 3.710991 3.062683 2.514749 1.070000 1.747303 13 C 2.733151 2.732804 3.444314 2.514810 2.733095 14 H 3.711074 3.710911 4.262112 2.733068 3.062559 15 H 3.062642 2.514719 3.710970 2.732887 2.514839 16 H 2.514899 3.061844 3.711015 3.444314 3.711033 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 2.732860 3.444314 0.000000 14 H 2.514780 3.710999 1.070000 0.000000 15 H 3.061928 3.710986 1.070000 1.747303 0.000000 16 H 3.710952 4.262112 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 -0.870181 -0.156859 1.260865 2 1 0 -1.631185 0.595310 1.264861 3 1 0 -1.325662 -1.125072 1.261692 4 1 0 -0.258304 -0.049800 2.132096 5 6 0 -0.880152 -0.156857 -1.253925 6 1 0 -1.642578 0.593874 -1.250714 7 1 0 -0.275611 -0.047500 -2.129980 8 1 0 -1.333800 -1.125929 -1.252316 9 6 0 1.096995 -1.080825 -0.004350 10 1 0 1.701445 -0.971997 -0.880533 11 1 0 1.708684 -0.971682 0.866755 12 1 0 0.643053 -2.049759 -0.002295 13 6 0 0.653338 1.394540 -0.002589 14 1 0 1.264718 1.503597 0.868744 15 1 0 1.258100 1.503454 -0.878547 16 1 0 -0.108860 2.145503 0.000236 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 210.8242935307 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=43473790. 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) = -214.175560087 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 1.25415 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 4.904605 0.392626 0.392625 0.392625 -0.041133 -0.002397 2 H 0.392626 0.496426 -0.024314 -0.024313 -0.002402 0.002699 3 H 0.392625 -0.024314 0.496428 -0.024315 -0.002405 -0.000332 4 H 0.392625 -0.024313 -0.024315 0.496426 0.003393 0.000004 5 C -0.041133 -0.002402 -0.002405 0.003393 4.904603 0.392626 6 H -0.002397 0.002699 -0.000332 0.000004 0.392626 0.496426 7 H 0.003393 0.000003 0.000004 -0.000165 0.392625 -0.024315 8 H -0.002411 -0.000328 0.002707 0.000004 0.392624 -0.024314 9 C -0.041130 0.003393 -0.002402 -0.002406 -0.041129 0.003393 10 H 0.003393 -0.000165 0.000003 0.000004 -0.002402 0.000004 11 H -0.002411 0.000004 -0.000329 0.002708 0.003393 -0.000165 12 H -0.002397 0.000004 0.002698 -0.000332 -0.002406 0.000004 13 C -0.041132 -0.002406 0.003393 -0.002402 -0.041132 -0.002405 14 H -0.002396 -0.000332 0.000004 0.002698 0.003393 0.000004 15 H 0.003393 0.000004 -0.000165 0.000003 -0.002406 -0.000330 16 H -0.002411 0.002708 0.000004 -0.000329 -0.002402 0.002703 17 N 0.240169 -0.026903 -0.026904 -0.026904 0.240170 -0.026905 7 8 9 10 11 12 1 C 0.003393 -0.002411 -0.041130 0.003393 -0.002411 -0.002397 2 H 0.000003 -0.000328 0.003393 -0.000165 0.000004 0.000004 3 H 0.000004 0.002707 -0.002402 0.000003 -0.000329 0.002698 4 H -0.000165 0.000004 -0.002406 0.000004 0.002708 -0.000332 5 C 0.392625 0.392624 -0.041129 -0.002402 0.003393 -0.002406 6 H -0.024315 -0.024314 0.003393 0.000004 -0.000165 0.000004 7 H 0.496427 -0.024314 -0.002405 0.002703 0.000004 -0.000330 8 H -0.024314 0.496428 -0.002403 -0.000331 0.000004 0.002703 9 C -0.002405 -0.002403 4.904574 0.392626 0.392625 0.392627 10 H 0.002703 -0.000331 0.392626 0.496435 -0.024315 -0.024316 11 H 0.000004 0.000004 0.392625 -0.024315 0.496435 -0.024314 12 H -0.000330 0.002703 0.392627 -0.024316 -0.024314 0.496432 13 C -0.002402 0.003393 -0.041132 -0.002405 -0.002403 0.003393 14 H 0.000004 -0.000165 -0.002405 -0.000330 0.002703 0.000004 15 H 0.002703 0.000004 -0.002402 0.002703 -0.000331 0.000004 16 H -0.000331 0.000004 0.003393 0.000004 0.000004 -0.000165 17 N -0.026904 -0.026902 0.240164 -0.026904 -0.026902 -0.026904 13 14 15 16 17 1 C -0.041132 -0.002396 0.003393 -0.002411 0.240169 2 H -0.002406 -0.000332 0.000004 0.002708 -0.026903 3 H 0.003393 0.000004 -0.000165 0.000004 -0.026904 4 H -0.002402 0.002698 0.000003 -0.000329 -0.026904 5 C -0.041132 0.003393 -0.002406 -0.002402 0.240170 6 H -0.002405 0.000004 -0.000330 0.002703 -0.026905 7 H -0.002402 0.000004 0.002703 -0.000331 -0.026904 8 H 0.003393 -0.000165 0.000004 0.000004 -0.026902 9 C -0.041132 -0.002405 -0.002402 0.003393 0.240164 10 H -0.002405 -0.000330 0.002703 0.000004 -0.026904 11 H -0.002403 0.002703 -0.000331 0.000004 -0.026902 12 H 0.003393 0.000004 0.000004 -0.000165 -0.026904 13 C 4.904600 0.392626 0.392626 0.392625 0.240167 14 H 0.392626 0.496427 -0.024315 -0.024314 -0.026906 15 H 0.392626 -0.024315 0.496428 -0.024313 -0.026903 16 H 0.392625 -0.024314 -0.024313 0.496429 -0.026902 17 N 0.240167 -0.026906 -0.026903 -0.026902 6.781735 Mulliken charges: 1 1 C -0.195010 2 H 0.183298 3 H 0.183299 4 H 0.183300 5 C -0.195009 6 H 0.183300 7 H 0.183300 8 H 0.183297 9 C -0.194981 10 H 0.183293 11 H 0.183291 12 H 0.183295 13 C -0.195003 14 H 0.183300 15 H 0.183297 16 H 0.183295 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 0.354887 9 C 0.354898 13 C 0.354890 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= 0.1774 YYY= 0.9874 ZZZ= 0.0223 XYY= 1.7116 XXY= -0.6475 XXZ= -0.0149 XZZ= -1.8891 YZZ= -0.3397 YYZ= -0.0074 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -182.0937 YYYY= -172.6971 ZZZZ= -173.2886 XXXY= -3.3099 XXXZ= 0.0712 YYYX= 1.5744 YYYZ= 0.0004 ZZZX= -0.0350 ZZZY= -0.0276 XXYY= -55.3260 XXZZ= -54.7345 YYZZ= -64.1311 XXYZ= 0.0272 YYXZ= -0.0362 ZZXY= 1.7356 N-N= 2.108242935307D+02 E-N=-9.072956241784D+02 KE= 2.121355795027D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: JOCD_NCH34_FREQ Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99943 -10.28590 2 C 1 S Val( 2S) 1.11102 -0.46572 3 C 1 S Ryd( 3S) 0.00122 1.10813 4 C 1 S Ryd( 4S) 0.00001 4.11962 5 C 1 px Val( 2p) 1.12232 -0.28163 6 C 1 px Ryd( 3p) 0.00275 0.48060 7 C 1 py Val( 2p) 1.28081 -0.29148 8 C 1 py Ryd( 3p) 0.00279 0.51681 9 C 1 pz Val( 2p) 0.94221 -0.27043 10 C 1 pz Ryd( 3p) 0.00270 0.43947 11 C 1 dxy Ryd( 3d) 0.00088 2.31998 12 C 1 dxz Ryd( 3d) 0.00125 2.19185 13 C 1 dyz Ryd( 3d) 0.00017 1.86945 14 C 1 dx2y2 Ryd( 3d) 0.00043 2.02146 15 C 1 dz2 Ryd( 3d) 0.00089 2.16728 16 H 2 S Val( 1S) 0.73449 -0.07591 17 H 2 S Ryd( 2S) 0.00050 0.46273 18 H 2 px Ryd( 2p) 0.00025 2.52376 19 H 2 py Ryd( 2p) 0.00020 2.52067 20 H 2 pz Ryd( 2p) 0.00005 2.13070 21 H 3 S Val( 1S) 0.73449 -0.07591 22 H 3 S Ryd( 2S) 0.00050 0.46273 23 H 3 px Ryd( 2p) 0.00014 2.29381 24 H 3 py Ryd( 2p) 0.00031 2.75091 25 H 3 pz Ryd( 2p) 0.00005 2.13042 26 H 4 S Val( 1S) 0.73449 -0.07591 27 H 4 S Ryd( 2S) 0.00050 0.46273 28 H 4 px Ryd( 2p) 0.00012 2.37004 29 H 4 py Ryd( 2p) 0.00007 2.19042 30 H 4 pz Ryd( 2p) 0.00031 2.61468 31 C 5 S Cor( 1S) 1.99943 -10.28590 32 C 5 S Val( 2S) 1.11102 -0.46572 33 C 5 S Ryd( 3S) 0.00122 1.10813 34 C 5 S Ryd( 4S) 0.00001 4.11962 35 C 5 px Val( 2p) 1.11855 -0.28140 36 C 5 px Ryd( 3p) 0.00275 0.47974 37 C 5 py Val( 2p) 1.28081 -0.29148 38 C 5 py Ryd( 3p) 0.00279 0.51681 39 C 5 pz Val( 2p) 0.94598 -0.27067 40 C 5 pz Ryd( 3p) 0.00270 0.44033 41 C 5 dxy Ryd( 3d) 0.00088 2.31882 42 C 5 dxz Ryd( 3d) 0.00125 2.18986 43 C 5 dyz Ryd( 3d) 0.00017 1.87002 44 C 5 dx2y2 Ryd( 3d) 0.00044 2.02142 45 C 5 dz2 Ryd( 3d) 0.00088 2.16991 46 H 6 S Val( 1S) 0.73449 -0.07590 47 H 6 S Ryd( 2S) 0.00050 0.46271 48 H 6 px Ryd( 2p) 0.00025 2.52476 49 H 6 py Ryd( 2p) 0.00020 2.51942 50 H 6 pz Ryd( 2p) 0.00005 2.13095 51 H 7 S Val( 1S) 0.73449 -0.07591 52 H 7 S Ryd( 2S) 0.00050 0.46273 53 H 7 px Ryd( 2p) 0.00012 2.36413 54 H 7 py Ryd( 2p) 0.00007 2.19067 55 H 7 pz Ryd( 2p) 0.00032 2.62034 56 H 8 S Val( 1S) 0.73450 -0.07591 57 H 8 S Ryd( 2S) 0.00050 0.46275 58 H 8 px Ryd( 2p) 0.00014 2.29219 59 H 8 py Ryd( 2p) 0.00031 2.75191 60 H 8 pz Ryd( 2p) 0.00005 2.13105 61 C 9 S Cor( 1S) 1.99943 -10.28590 62 C 9 S Val( 2S) 1.11102 -0.46572 63 C 9 S Ryd( 3S) 0.00122 1.10813 64 C 9 S Ryd( 4S) 0.00001 4.11963 65 C 9 px Val( 2p) 1.02579 -0.27563 66 C 9 px Ryd( 3p) 0.00272 0.45856 67 C 9 py Val( 2p) 1.03342 -0.27610 68 C 9 py Ryd( 3p) 0.00273 0.46030 69 C 9 pz Val( 2p) 1.28613 -0.29181 70 C 9 pz Ryd( 3p) 0.00279 0.51802 71 C 9 dxy Ryd( 3d) 0.00125 2.13804 72 C 9 dxz Ryd( 3d) 0.00093 2.34607 73 C 9 dyz Ryd( 3d) 0.00015 1.87946 74 C 9 dx2y2 Ryd( 3d) 0.00043 2.01961 75 C 9 dz2 Ryd( 3d) 0.00086 2.18684 76 H 10 S Val( 1S) 0.73450 -0.07591 77 H 10 S Ryd( 2S) 0.00050 0.46273 78 H 10 px Ryd( 2p) 0.00019 2.38019 79 H 10 py Ryd( 2p) 0.00005 2.14898 80 H 10 pz Ryd( 2p) 0.00026 2.64597 81 H 11 S Val( 1S) 0.73450 -0.07591 82 H 11 S Ryd( 2S) 0.00050 0.46275 83 H 11 px Ryd( 2p) 0.00019 2.38573 84 H 11 py Ryd( 2p) 0.00005 2.14898 85 H 11 pz Ryd( 2p) 0.00026 2.64045 86 H 12 S Val( 1S) 0.73449 -0.07590 87 H 12 S Ryd( 2S) 0.00050 0.46271 88 H 12 px Ryd( 2p) 0.00008 2.25462 89 H 12 py Ryd( 2p) 0.00036 2.73574 90 H 12 pz Ryd( 2p) 0.00007 2.18478 91 C 13 S Cor( 1S) 1.99943 -10.28590 92 C 13 S Val( 2S) 1.11102 -0.46572 93 C 13 S Ryd( 3S) 0.00122 1.10813 94 C 13 S Ryd( 4S) 0.00001 4.11962 95 C 13 px Val( 2p) 1.19380 -0.28607 96 C 13 px Ryd( 3p) 0.00277 0.49693 97 C 13 py Val( 2p) 0.86541 -0.26566 98 C 13 py Ryd( 3p) 0.00268 0.42193 99 C 13 pz Val( 2p) 1.28614 -0.29181 100 C 13 pz Ryd( 3p) 0.00279 0.51802 101 C 13 dxy Ryd( 3d) 0.00110 2.20562 102 C 13 dxz Ryd( 3d) 0.00091 2.35504 103 C 13 dyz Ryd( 3d) 0.00017 1.87049 104 C 13 dx2y2 Ryd( 3d) 0.00057 1.95203 105 C 13 dz2 Ryd( 3d) 0.00086 2.18684 106 H 14 S Val( 1S) 0.73449 -0.07590 107 H 14 S Ryd( 2S) 0.00050 0.46271 108 H 14 px Ryd( 2p) 0.00018 2.40497 109 H 14 py Ryd( 2p) 0.00006 2.12942 110 H 14 pz Ryd( 2p) 0.00026 2.64074 111 H 15 S Val( 1S) 0.73450 -0.07591 112 H 15 S Ryd( 2S) 0.00050 0.46273 113 H 15 px Ryd( 2p) 0.00018 2.40006 114 H 15 py Ryd( 2p) 0.00006 2.12938 115 H 15 pz Ryd( 2p) 0.00026 2.64570 116 H 16 S Val( 1S) 0.73450 -0.07591 117 H 16 S Ryd( 2S) 0.00050 0.46275 118 H 16 px Ryd( 2p) 0.00018 2.50630 119 H 16 py Ryd( 2p) 0.00026 2.48406 120 H 16 pz Ryd( 2p) 0.00007 2.18479 121 N 17 S Cor( 1S) 1.99955 -14.49160 122 N 17 S Val( 2S) 1.28335 -0.82638 123 N 17 S Ryd( 3S) 0.00061 1.55752 124 N 17 S Ryd( 4S) 0.00000 3.79747 125 N 17 px Val( 2p) 1.33663 -0.48676 126 N 17 px Ryd( 3p) 0.00028 0.78814 127 N 17 py Val( 2p) 1.33663 -0.48676 128 N 17 py Ryd( 3p) 0.00028 0.78813 129 N 17 pz Val( 2p) 1.33663 -0.48676 130 N 17 pz Ryd( 3p) 0.00028 0.78814 131 N 17 dxy Ryd( 3d) 0.00101 2.06699 132 N 17 dxz Ryd( 3d) 0.00103 2.09125 133 N 17 dyz Ryd( 3d) 0.00062 1.70758 134 N 17 dx2y2 Ryd( 3d) 0.00075 1.83414 135 N 17 dz2 Ryd( 3d) 0.00094 2.00171 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.46888 1.99943 4.45637 0.01308 6.46888 H 2 0.26451 0.00000 0.73449 0.00100 0.73549 H 3 0.26451 0.00000 0.73449 0.00100 0.73549 H 4 0.26451 0.00000 0.73449 0.00100 0.73549 C 5 -0.46888 1.99943 4.45637 0.01308 6.46888 H 6 0.26451 0.00000 0.73449 0.00100 0.73549 H 7 0.26451 0.00000 0.73449 0.00100 0.73549 H 8 0.26450 0.00000 0.73450 0.00100 0.73550 C 9 -0.46887 1.99943 4.45636 0.01308 6.46887 H 10 0.26451 0.00000 0.73450 0.00100 0.73549 H 11 0.26450 0.00000 0.73450 0.00100 0.73550 H 12 0.26451 0.00000 0.73449 0.00100 0.73549 C 13 -0.46888 1.99943 4.45636 0.01308 6.46888 H 14 0.26451 0.00000 0.73449 0.00100 0.73549 H 15 0.26451 0.00000 0.73450 0.00100 0.73549 H 16 0.26450 0.00000 0.73450 0.00100 0.73550 N 17 -0.29858 1.99955 5.29324 0.00579 7.29858 ======================================================================= * Total * 1.00000 9.99729 31.93264 0.07007 42.00000 Natural Population -------------------------------------------------------- Core 9.99729 ( 99.9729% of 10) Valence 31.93264 ( 99.7895% of 32) Natural Minimal Basis 41.92993 ( 99.8332% of 42) Natural Rydberg Basis 0.07007 ( 0.1668% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.11)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.11)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.11)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.28)2p( 4.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.84581 0.15419 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99727 ( 99.973% of 10) Valence Lewis 31.84854 ( 99.527% of 32) ================== ============================ Total Lewis 41.84581 ( 99.633% of 42) ----------------------------------------------------- Valence non-Lewis 0.11350 ( 0.270% of 42) Rydberg non-Lewis 0.04069 ( 0.097% of 42) ================== ============================ Total non-Lewis 0.15419 ( 0.367% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99177) BD ( 1) C 1 - H 2 ( 63.23%) 0.7952* C 1 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 0.5982 0.0046 -0.6117 0.0118 0.0221 -0.0202 0.0194 -0.0024 0.0018 0.0016 0.0115 ( 36.77%) 0.6064* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 -0.0173 0.0145 0.0033 2. (1.99177) BD ( 1) C 1 - H 3 ( 63.23%) 0.7952* C 1 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 0.3510 0.0084 0.7802 -0.0094 0.0247 -0.0203 -0.0138 -0.0017 -0.0026 0.0137 0.0115 ( 36.77%) 0.6064* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 -0.0112 -0.0196 0.0032 3. (1.99177) BD ( 1) C 1 - H 4 ( 63.23%) 0.7952* C 1 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 0.5125 -0.0215 0.0898 -0.0038 0.6795 0.0095 0.0027 0.0196 0.0034 0.0074 0.0081 ( 36.77%) 0.6064* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 -0.0099 -0.0017 -0.0205 4. (1.98684) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.08%)p 3.97( 79.76%)d 0.01( 0.16%) -0.0003 -0.4475 0.0222 -0.0016 -0.5044 -0.0173 -0.0909 -0.0031 0.7308 0.0251 -0.0040 0.0318 0.0057 -0.0106 -0.0201 ( 66.35%) 0.8145* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0006 0.0000 0.4892 -0.0002 0.0882 0.0000 -0.7089 0.0003 -0.0018 0.0147 0.0027 -0.0049 -0.0093 5. (1.99177) BD ( 1) C 5 - H 6 ( 63.23%) 0.7952* C 5 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 0.5991 0.0048 -0.6105 0.0118 -0.0278 0.0202 0.0194 0.0026 -0.0020 0.0015 0.0115 ( 36.77%) 0.6064* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 -0.0173 0.0145 -0.0031 6. (1.99177) BD ( 1) C 5 - H 7 ( 63.23%) 0.7952* C 5 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 0.5068 -0.0216 0.0916 -0.0039 -0.6835 -0.0094 0.0027 -0.0195 -0.0035 0.0072 0.0083 ( 36.77%) 0.6064* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 -0.0097 -0.0018 0.0205 7. (1.99177) BD ( 1) C 5 - H 8 ( 63.23%) 0.7952* C 5 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 0.3493 0.0086 0.7808 -0.0094 -0.0265 0.0202 -0.0137 0.0017 0.0027 0.0138 0.0115 ( 36.77%) 0.6064* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 -0.0112 -0.0196 -0.0032 8. (1.98684) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.08%)p 3.97( 79.76%)d 0.01( 0.16%) -0.0003 -0.4475 0.0222 -0.0016 -0.5101 -0.0175 -0.0909 -0.0031 -0.7268 -0.0250 -0.0040 -0.0320 -0.0057 -0.0109 -0.0196 ( 66.35%) 0.8145* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0006 0.0000 0.4948 -0.0002 0.0882 0.0000 0.7050 -0.0003 -0.0019 -0.0148 -0.0026 -0.0050 -0.0091 9. (1.99177) BD ( 1) C 9 - H 10 ( 63.23%) 0.7952* C 9 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 0.4670 0.0102 0.1098 -0.0187 -0.7088 0.0107 0.0040 -0.0169 -0.0054 0.0047 0.0129 ( 36.77%) 0.6064* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 -0.0148 0.0006 0.0174 10. (1.99177) BD ( 1) C 9 - H 11 ( 63.23%) 0.7952* C 9 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 0.4728 0.0101 0.1100 -0.0187 0.7048 -0.0108 0.0041 0.0171 0.0054 0.0048 0.0127 ( 36.77%) 0.6064* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 -0.0149 0.0006 -0.0172 11. (1.99177) BD ( 1) C 9 - H 12 ( 63.23%) 0.7952* C 9 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 0.3893 -0.0232 0.7622 0.0055 -0.0017 0.0001 -0.0175 0.0000 0.0001 0.0099 0.0108 ( 36.77%) 0.6064* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 -0.0062 -0.0219 0.0000 12. (1.98684) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.08%)p 3.97( 79.76%)d 0.01( 0.16%) 0.0003 0.4475 -0.0222 0.0016 -0.6358 -0.0218 0.6264 0.0215 0.0025 0.0001 -0.0344 -0.0001 0.0001 0.0005 -0.0199 ( 66.35%) 0.8145* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0006 0.0000 0.6168 -0.0003 -0.6077 0.0003 -0.0024 0.0000 -0.0159 -0.0001 0.0001 0.0002 -0.0092 13. (1.99177) BD ( 1) C 13 - H 14 ( 63.23%) 0.7952* C 13 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 0.4815 0.0030 0.0602 0.0211 0.7050 -0.0108 0.0000 0.0179 0.0009 0.0063 0.0127 ( 36.77%) 0.6064* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 -0.0138 -0.0057 -0.0173 14. (1.99177) BD ( 1) C 13 - H 15 ( 63.23%) 0.7952* C 13 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 0.4761 0.0031 0.0601 0.0211 -0.7086 0.0107 0.0000 -0.0177 -0.0009 0.0062 0.0129 ( 36.77%) 0.6064* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 -0.0136 -0.0057 0.0174 15. (1.99177) BD ( 1) C 13 - H 16 ( 63.23%) 0.7952* C 13 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 -0.6298 0.0199 0.5795 0.0132 0.0023 -0.0001 -0.0197 -0.0001 0.0001 0.0039 -0.0108 ( 36.77%) 0.6064* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 0.0134 -0.0184 0.0000 16. (1.98684) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.08%)p 3.97( 79.76%)d 0.01( 0.16%) 0.0003 0.4475 -0.0222 0.0016 -0.3787 -0.0130 -0.8083 -0.0278 0.0015 0.0001 0.0264 0.0000 -0.0001 -0.0220 -0.0199 ( 66.35%) 0.8145* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0006 0.0000 0.3673 -0.0002 0.7840 -0.0004 -0.0015 0.0000 0.0122 0.0000 0.0000 -0.0102 -0.0092 17. (1.99943) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99943) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99955) CR ( 1) N 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00281) RY*( 1) C 1 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 0.0000 0.0000 0.0162 0.7833 0.0000 0.0018 0.0112 0.5408 -0.0067 -0.1398 0.0037 0.0781 -0.2605 23. (0.00281) RY*( 2) C 1 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 0.0000 0.0000 -0.0012 -0.0565 0.0196 0.9469 0.0016 0.0788 0.2219 0.0149 -0.1938 -0.0713 -0.0378 24. (0.00141) RY*( 3) C 1 s( 60.69%)p 0.63( 37.94%)d 0.02( 1.38%) 0.0000 -0.0071 0.7790 -0.0009 0.0220 -0.3474 0.0040 -0.0626 -0.0318 0.5033 0.0117 -0.0940 -0.0170 0.0314 0.0593 25. (0.00019) RY*( 4) C 1 s( 38.92%)p 1.53( 59.62%)d 0.04( 1.46%) 0.0000 0.0166 0.5924 0.1948 -0.0146 0.4361 -0.0026 0.0786 0.0211 -0.6318 0.0121 -0.0970 -0.0175 0.0324 0.0612 26. (0.00001) RY*( 5) C 1 s( 3.22%)p 0.71( 2.29%)d29.38( 94.49%) 27. (0.00001) RY*( 6) C 1 s( 0.03%)p99.99( 5.22%)d99.99( 94.75%) 28. (0.00001) RY*( 7) C 1 s( 0.10%)p36.16( 3.60%)d99.99( 96.30%) 29. (0.00001) RY*( 8) C 1 s( 0.34%)p 3.37( 1.13%)d99.99( 98.53%) 30. (0.00001) RY*( 9) C 1 s( 1.40%)p 4.86( 6.80%)d65.66( 91.81%) 31. (0.00000) RY*(10) C 1 s( 95.30%)p 0.03( 2.45%)d 0.02( 2.25%) 32. (0.00050) RY*( 1) H 2 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 -0.0306 0.0220 0.0104 33. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.20%)p99.99( 99.80%) 36. (0.00050) RY*( 1) H 3 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 -0.0212 -0.0313 0.0103 37. (0.00007) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.20%)p99.99( 99.80%) 40. (0.00050) RY*( 1) H 4 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 0.0119 0.0020 0.0372 41. (0.00007) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.20%)p99.99( 99.80%) 44. (0.00281) RY*( 1) C 5 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 0.0000 0.0000 0.0162 0.7790 0.0000 0.0018 -0.0113 -0.5470 -0.0068 0.1355 -0.0035 0.0792 -0.2624 45. (0.00281) RY*( 2) C 5 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 -0.0001 0.0000 -0.0012 -0.0572 0.0196 0.9469 -0.0016 -0.0783 0.2234 -0.0148 0.1921 -0.0715 -0.0376 46. (0.00141) RY*( 3) C 5 s( 60.69%)p 0.63( 37.94%)d 0.02( 1.38%) 0.0000 -0.0071 0.7790 -0.0009 0.0222 -0.3513 0.0040 -0.0626 0.0317 -0.5005 0.0119 0.0946 0.0169 0.0321 0.0580 47. (0.00019) RY*( 4) C 5 s( 38.92%)p 1.53( 59.62%)d 0.04( 1.46%) 0.0000 0.0166 0.5924 0.1948 -0.0147 0.4410 -0.0026 0.0786 -0.0210 0.6284 0.0122 0.0975 0.0174 0.0331 0.0598 48. (0.00001) RY*( 5) C 5 s( 3.26%)p 0.67( 2.17%)d29.05( 94.57%) 49. (0.00001) RY*( 6) C 5 s( 0.03%)p99.99( 5.29%)d99.99( 94.69%) 50. (0.00001) RY*( 7) C 5 s( 0.10%)p35.51( 3.53%)d99.99( 96.37%) 51. (0.00001) RY*( 8) C 5 s( 0.35%)p 3.28( 1.16%)d99.99( 98.49%) 52. (0.00001) RY*( 9) C 5 s( 1.34%)p 5.14( 6.89%)d68.42( 91.77%) 53. (0.00000) RY*(10) C 5 s( 95.30%)p 0.03( 2.45%)d 0.02( 2.25%) 54. (0.00050) RY*( 1) H 6 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 -0.0308 0.0220 -0.0101 55. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.20%)p99.99( 99.80%) 58. (0.00050) RY*( 1) H 7 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 0.0116 0.0021 -0.0373 59. (0.00007) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.20%)p99.99( 99.80%) 62. (0.00050) RY*( 1) H 8 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 -0.0212 -0.0313 -0.0101 63. (0.00007) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.20%)p99.99( 99.80%) 66. (0.00281) RY*( 1) C 9 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 -0.0001 0.0000 0.0139 0.6680 0.0141 0.6781 0.0000 0.0000 0.0358 0.0000 0.0002 -0.2957 -0.0696 67. (0.00281) RY*( 2) C 9 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0019 0.0000 -0.0019 0.0197 0.9519 0.0005 -0.2666 0.1499 -0.0003 0.0020 68. (0.00141) RY*( 3) C 9 s( 60.69%)p 0.63( 37.94%)d 0.02( 1.38%) 0.0000 -0.0071 0.7790 -0.0009 -0.0277 0.4379 0.0273 -0.4314 0.0001 -0.0017 -0.1016 -0.0004 0.0004 0.0016 -0.0587 69. (0.00019) RY*( 4) C 9 s( 38.92%)p 1.53( 59.62%)d 0.04( 1.46%) 0.0000 0.0166 0.5924 0.1948 0.0184 -0.5497 -0.0181 0.5416 -0.0001 0.0022 -0.1048 -0.0004 0.0004 0.0016 -0.0605 70. (0.00002) RY*( 5) C 9 s( 3.81%)p 0.07( 0.27%)d25.14( 95.91%) 71. (0.00001) RY*( 6) C 9 s( 0.00%)p 1.00( 2.09%)d46.86( 97.91%) 72. (0.00001) RY*( 7) C 9 s( 0.00%)p 1.00( 7.33%)d12.64( 92.67%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 8.81%)d10.35( 91.19%) 74. (0.00001) RY*( 9) C 9 s( 1.25%)p 0.43( 0.54%)d78.28( 98.21%) 75. (0.00000) RY*(10) C 9 s( 95.31%)p 0.03( 2.44%)d 0.02( 2.25%) 76. (0.00050) RY*( 1) H 10 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 0.0276 -0.0054 -0.0272 77. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.20%)p99.99( 99.80%) 80. (0.00050) RY*( 1) H 11 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 0.0278 -0.0054 0.0270 81. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.20%)p99.99( 99.80%) 84. (0.00050) RY*( 1) H 12 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 -0.0051 -0.0388 0.0000 85. (0.00007) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.20%)p99.99( 99.80%) 88. (0.00281) RY*( 1) C 13 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 0.0000 0.0000 0.0179 0.8620 -0.0084 -0.4038 0.0000 -0.0001 -0.2198 -0.0004 0.0000 -0.2010 -0.0696 89. (0.00281) RY*( 2) C 13 s( 0.00%)p 1.00( 90.65%)d 0.10( 9.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0014 0.0197 0.9519 -0.0001 -0.1980 -0.2331 0.0000 0.0016 90. (0.00141) RY*( 3) C 13 s( 60.69%)p 0.63( 37.94%)d 0.02( 1.38%) 0.0000 -0.0071 0.7790 -0.0009 -0.0165 0.2608 -0.0352 0.5567 0.0001 -0.0010 0.0780 -0.0002 -0.0004 -0.0651 -0.0587 91. (0.00019) RY*( 4) C 13 s( 38.92%)p 1.53( 59.62%)d 0.04( 1.46%) 0.0000 0.0166 0.5924 0.1948 0.0109 -0.3274 0.0234 -0.6988 0.0000 0.0013 0.0805 -0.0001 -0.0003 -0.0671 -0.0605 92. (0.00001) RY*( 5) C 13 s( 2.19%)p 2.33( 5.09%)d42.41( 92.72%) 93. (0.00001) RY*( 6) C 13 s( 0.00%)p 1.00( 5.21%)d18.19( 94.79%) 94. (0.00001) RY*( 7) C 13 s( 0.00%)p 1.00( 4.21%)d22.77( 95.79%) 95. (0.00001) RY*( 8) C 13 s( 1.65%)p 2.41( 3.98%)d57.14( 94.37%) 96. (0.00001) RY*( 9) C 13 s( 1.23%)p 0.45( 0.55%)d79.71( 98.21%) 97. (0.00000) RY*(10) C 13 s( 95.31%)p 0.03( 2.44%)d 0.02( 2.24%) 98. (0.00050) RY*( 1) H 14 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 0.0243 0.0147 0.0270 99. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.20%)p99.99( 99.80%) 102. (0.00050) RY*( 1) H 15 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 0.0240 0.0147 -0.0272 103. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.20%)p99.99( 99.80%) 106. (0.00050) RY*( 1) H 16 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 -0.0183 0.0346 0.0001 107. (0.00007) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.20%)p99.99( 99.80%) 110. (0.00061) RY*( 1) N 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0013 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 111. (0.00062) RY*( 2) N 17 s( 0.00%)p 1.00( 23.94%)d 3.18( 76.06%) 0.0000 0.0000 0.0000 0.0000 0.0038 0.0977 -0.0184 -0.4791 0.0000 -0.0010 0.8218 0.0012 -0.0034 -0.2913 0.0181 112. (0.00062) RY*( 3) N 17 s( 0.00%)p 1.00( 23.95%)d 3.18( 76.05%) 0.0000 0.0000 0.0000 0.0000 0.0002 0.0049 0.0000 0.0000 0.0187 0.4890 0.0015 0.8585 0.1535 0.0058 -0.0014 113. (0.00062) RY*( 4) N 17 s( 0.00%)p 1.00( 16.51%)d 5.06( 83.49%) 0.0000 0.0000 0.0000 0.0000 0.0152 0.3979 0.0031 0.0805 -0.0002 -0.0040 -0.0583 0.0027 -0.0022 -0.1071 0.9056 114. (0.00061) RY*( 5) N 17 s( 0.00%)p 1.00( 7.44%)d12.45( 92.56%) 0.0000 0.0000 0.0000 0.0000 0.0102 0.2668 0.0021 0.0553 -0.0001 -0.0027 0.3217 -0.0065 -0.0012 0.9067 0.0056 115. (0.00060) RY*( 6) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0008 0.0000 -0.0001 0.0000 -0.0004 -0.0037 0.1762 -0.9843 0.0016 -0.0026 116. (0.00017) RY*( 7) N 17 s( 0.00%)p 1.00( 76.10%)d 0.31( 23.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0017 0.0000 -0.0002 -0.0100 0.8723 0.0004 -0.4812 -0.0865 -0.0016 0.0042 117. (0.00017) RY*( 8) N 17 s( 0.00%)p 1.00( 76.10%)d 0.31( 23.90%) 0.0000 0.0000 0.0000 0.0000 -0.0100 0.8720 0.0002 -0.0205 0.0000 -0.0017 -0.1740 -0.0031 0.0002 -0.1910 -0.4150 118. (0.00017) RY*( 9) N 17 s( 0.00%)p 1.00( 76.10%)d 0.31( 23.90%) 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0205 -0.0100 0.8721 0.0000 0.0002 0.4324 0.0007 -0.0017 -0.2121 -0.0838 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00404) BD*( 1) C 1 - H 2 ( 36.77%) 0.6064* C 1 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 -0.5982 -0.0046 0.6117 -0.0118 -0.0221 0.0202 -0.0194 0.0024 -0.0018 -0.0016 -0.0115 ( 63.23%) -0.7952* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 0.0173 -0.0145 -0.0033 121. (0.00404) BD*( 1) C 1 - H 3 ( 36.77%) 0.6064* C 1 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 -0.3510 -0.0084 -0.7802 0.0094 -0.0247 0.0203 0.0138 0.0017 0.0026 -0.0137 -0.0115 ( 63.23%) -0.7952* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 0.0112 0.0196 -0.0032 122. (0.00404) BD*( 1) C 1 - H 4 ( 36.77%) 0.6064* C 1 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 -0.5125 0.0215 -0.0898 0.0038 -0.6795 -0.0095 -0.0027 -0.0196 -0.0034 -0.0074 -0.0081 ( 63.23%) -0.7952* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 0.0099 0.0017 0.0205 123. (0.01627) BD*( 1) C 1 - N 17 ( 66.35%) 0.8145* C 1 s( 20.08%)p 3.97( 79.76%)d 0.01( 0.16%) -0.0003 -0.4475 0.0222 -0.0016 -0.5044 -0.0173 -0.0909 -0.0031 0.7308 0.0251 -0.0040 0.0318 0.0057 -0.0106 -0.0201 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0006 0.0000 0.4892 -0.0002 0.0882 0.0000 -0.7089 0.0003 -0.0018 0.0147 0.0027 -0.0049 -0.0093 124. (0.00404) BD*( 1) C 5 - H 6 ( 36.77%) 0.6064* C 5 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 -0.5991 -0.0048 0.6105 -0.0118 0.0278 -0.0202 -0.0194 -0.0026 0.0020 -0.0015 -0.0115 ( 63.23%) -0.7952* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 0.0173 -0.0145 0.0031 125. (0.00404) BD*( 1) C 5 - H 7 ( 36.77%) 0.6064* C 5 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 -0.5068 0.0216 -0.0916 0.0039 0.6835 0.0094 -0.0027 0.0195 0.0035 -0.0072 -0.0083 ( 63.23%) -0.7952* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 0.0097 0.0018 -0.0205 126. (0.00404) BD*( 1) C 5 - H 8 ( 36.77%) 0.6064* C 5 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 -0.3493 -0.0086 -0.7808 0.0094 0.0265 -0.0202 0.0137 -0.0017 -0.0027 -0.0138 -0.0115 ( 63.23%) -0.7952* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 0.0112 0.0196 0.0032 127. (0.01627) BD*( 1) C 5 - N 17 ( 66.35%) 0.8145* C 5 s( 20.08%)p 3.97( 79.76%)d 0.01( 0.16%) -0.0003 -0.4475 0.0222 -0.0016 -0.5101 -0.0175 -0.0909 -0.0031 -0.7268 -0.0250 -0.0040 -0.0320 -0.0057 -0.0109 -0.0196 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0006 0.0000 0.4948 -0.0002 0.0882 0.0000 0.7050 -0.0003 -0.0019 -0.0148 -0.0026 -0.0050 -0.0091 128. (0.00404) BD*( 1) C 9 - H 10 ( 36.77%) 0.6064* C 9 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 -0.4670 -0.0102 -0.1098 0.0187 0.7088 -0.0107 -0.0040 0.0169 0.0054 -0.0047 -0.0129 ( 63.23%) -0.7952* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 0.0148 -0.0006 -0.0174 129. (0.00404) BD*( 1) C 9 - H 11 ( 36.77%) 0.6064* C 9 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 -0.4728 -0.0101 -0.1100 0.0187 -0.7048 0.0108 -0.0041 -0.0171 -0.0054 -0.0048 -0.0127 ( 63.23%) -0.7952* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 0.0149 -0.0006 0.0172 130. (0.00404) BD*( 1) C 9 - H 12 ( 36.77%) 0.6064* C 9 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 0.5162 0.0030 -0.0003 -0.3893 0.0232 -0.7622 -0.0055 0.0017 -0.0001 0.0175 0.0000 -0.0001 -0.0099 -0.0108 ( 63.23%) -0.7952* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 0.0062 0.0219 0.0000 131. (0.01627) BD*( 1) C 9 - N 17 ( 66.35%) 0.8145* C 9 s( 20.08%)p 3.97( 79.76%)d 0.01( 0.16%) 0.0003 0.4475 -0.0222 0.0016 -0.6358 -0.0218 0.6264 0.0215 0.0025 0.0001 -0.0344 -0.0001 0.0001 0.0005 -0.0199 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0006 0.0000 0.6168 -0.0003 -0.6077 0.0003 -0.0024 0.0000 -0.0159 -0.0001 0.0001 0.0002 -0.0092 132. (0.00404) BD*( 1) C 13 - H 14 ( 36.77%) 0.6064* C 13 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 -0.4815 -0.0030 -0.0602 -0.0211 -0.7050 0.0108 0.0000 -0.0179 -0.0009 -0.0063 -0.0127 ( 63.23%) -0.7952* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 0.0138 0.0057 0.0173 133. (0.00404) BD*( 1) C 13 - H 15 ( 36.77%) 0.6064* C 13 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 -0.4761 -0.0031 -0.0601 -0.0211 0.7086 -0.0107 0.0000 0.0177 0.0009 -0.0062 -0.0129 ( 63.23%) -0.7952* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 0.0136 0.0057 -0.0174 134. (0.00404) BD*( 1) C 13 - H 16 ( 36.77%) 0.6064* C 13 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0000 -0.5162 -0.0030 0.0003 0.6298 -0.0199 -0.5795 -0.0132 -0.0023 0.0001 0.0197 0.0001 -0.0001 -0.0039 0.0108 ( 63.23%) -0.7952* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 -0.0134 0.0184 0.0000 135. (0.01627) BD*( 1) C 13 - N 17 ( 66.35%) 0.8145* C 13 s( 20.08%)p 3.97( 79.76%)d 0.01( 0.16%) 0.0003 0.4475 -0.0222 0.0016 -0.3787 -0.0130 -0.8083 -0.0278 0.0015 0.0001 0.0264 0.0000 -0.0001 -0.0220 -0.0199 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0006 0.0000 0.3673 -0.0002 0.7840 -0.0004 -0.0015 0.0000 0.0122 0.0000 0.0000 -0.0102 -0.0092 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 9 - N 17 2.28 0.76 0.037 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 13 - N 17 2.28 0.76 0.037 3. BD ( 1) C 1 - H 4 /127. BD*( 1) C 5 - N 17 2.28 0.76 0.037 4. BD ( 1) C 1 - N 17 / 44. RY*( 1) C 5 1.13 1.56 0.038 4. BD ( 1) C 1 - N 17 / 67. RY*( 2) C 9 0.87 1.56 0.033 4. BD ( 1) C 1 - N 17 / 89. RY*( 2) C 13 0.87 1.56 0.033 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 0.97 1.20 0.031 4. BD ( 1) C 1 - N 17 /128. BD*( 1) C 9 - H 10 0.97 1.20 0.031 4. BD ( 1) C 1 - N 17 /133. BD*( 1) C 13 - H 15 0.97 1.20 0.031 5. BD ( 1) C 5 - H 6 /131. BD*( 1) C 9 - N 17 2.28 0.76 0.037 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.28 0.76 0.037 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 13 - N 17 2.28 0.76 0.037 8. BD ( 1) C 5 - N 17 / 22. RY*( 1) C 1 1.13 1.56 0.038 8. BD ( 1) C 5 - N 17 / 67. RY*( 2) C 9 0.86 1.56 0.033 8. BD ( 1) C 5 - N 17 / 89. RY*( 2) C 13 0.86 1.56 0.033 8. BD ( 1) C 5 - N 17 /122. BD*( 1) C 1 - H 4 0.97 1.20 0.031 8. BD ( 1) C 5 - N 17 /129. BD*( 1) C 9 - H 11 0.97 1.20 0.031 8. BD ( 1) C 5 - N 17 /132. BD*( 1) C 13 - H 14 0.97 1.20 0.031 9. BD ( 1) C 9 - H 10 /123. BD*( 1) C 1 - N 17 2.28 0.76 0.037 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - N 17 2.28 0.76 0.037 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.28 0.76 0.037 12. BD ( 1) C 9 - N 17 / 23. RY*( 2) C 1 0.71 1.56 0.030 12. BD ( 1) C 9 - N 17 / 45. RY*( 2) C 5 0.71 1.56 0.030 12. BD ( 1) C 9 - N 17 / 88. RY*( 1) C 13 1.15 1.56 0.038 12. BD ( 1) C 9 - N 17 /120. BD*( 1) C 1 - H 2 0.97 1.20 0.031 12. BD ( 1) C 9 - N 17 /124. BD*( 1) C 5 - H 6 0.97 1.20 0.031 12. BD ( 1) C 9 - N 17 /134. BD*( 1) C 13 - H 16 0.97 1.20 0.031 13. BD ( 1) C 13 - H 14 /127. BD*( 1) C 5 - N 17 2.28 0.76 0.037 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.28 0.76 0.037 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 9 - N 17 2.28 0.76 0.037 16. BD ( 1) C 13 - N 17 / 23. RY*( 2) C 1 0.99 1.56 0.035 16. BD ( 1) C 13 - N 17 / 45. RY*( 2) C 5 0.99 1.56 0.035 16. BD ( 1) C 13 - N 17 / 66. RY*( 1) C 9 1.15 1.56 0.038 16. BD ( 1) C 13 - N 17 /121. BD*( 1) C 1 - H 3 0.97 1.20 0.031 16. BD ( 1) C 13 - N 17 /126. BD*( 1) C 5 - H 8 0.97 1.20 0.031 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 0.97 1.20 0.031 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.54 10.74 0.068 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.54 10.74 0.068 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.54 10.74 0.068 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.54 10.74 0.068 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.54 10.74 0.068 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.54 10.74 0.068 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.54 10.74 0.068 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.54 10.74 0.068 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.54 10.74 0.068 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.54 10.74 0.068 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.54 10.74 0.068 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.54 10.74 0.068 20. CR ( 1) C 13 /118. RY*( 9) N 17 0.60 11.27 0.073 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.66 15.39 0.090 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.66 15.39 0.090 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.66 15.39 0.090 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.66 15.39 0.090 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99177 -0.71655 131(v) 2. BD ( 1) C 1 - H 3 1.99177 -0.71655 135(v) 3. BD ( 1) C 1 - H 4 1.99177 -0.71655 127(v) 4. BD ( 1) C 1 - N 17 1.98684 -0.88452 44(v),125(v),128(v),133(v) 89(v),67(v) 5. BD ( 1) C 5 - H 6 1.99177 -0.71654 131(v) 6. BD ( 1) C 5 - H 7 1.99177 -0.71655 123(v) 7. BD ( 1) C 5 - H 8 1.99177 -0.71655 135(v) 8. BD ( 1) C 5 - N 17 1.98684 -0.88452 22(v),122(v),129(v),132(v) 67(v),89(v) 9. BD ( 1) C 9 - H 10 1.99177 -0.71654 123(v) 10. BD ( 1) C 9 - H 11 1.99177 -0.71655 127(v) 11. BD ( 1) C 9 - H 12 1.99177 -0.71654 135(v) 12. BD ( 1) C 9 - N 17 1.98684 -0.88452 88(v),120(v),124(v),134(v) 23(v),45(v) 13. BD ( 1) C 13 - H 14 1.99177 -0.71654 127(v) 14. BD ( 1) C 13 - H 15 1.99177 -0.71655 123(v) 15. BD ( 1) C 13 - H 16 1.99177 -0.71655 131(v) 16. BD ( 1) C 13 - N 17 1.98684 -0.88452 66(v),23(v),45(v),121(v) 126(v),130(v) 17. CR ( 1) C 1 1.99943 -10.28574 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99943 -10.28574 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99943 -10.28574 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99943 -10.28574 118(v),98(v),102(v),106(v) 21. CR ( 1) N 17 1.99955 -14.49164 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00281 0.67670 23. RY*( 2) C 1 0.00281 0.67670 24. RY*( 3) C 1 0.00141 0.90021 25. RY*( 4) C 1 0.00019 0.84565 26. RY*( 5) C 1 0.00001 2.15266 27. RY*( 6) C 1 0.00001 2.19791 28. RY*( 7) C 1 0.00001 1.84349 29. RY*( 8) C 1 0.00001 2.00670 30. RY*( 9) C 1 0.00001 2.05163 31. RY*( 10) C 1 0.00000 3.85218 32. RY*( 1) H 2 0.00050 0.45766 33. RY*( 2) H 2 0.00006 2.18290 34. RY*( 3) H 2 0.00005 2.17951 35. RY*( 4) H 2 0.00000 2.81254 36. RY*( 1) H 3 0.00050 0.45766 37. RY*( 2) H 3 0.00007 2.18478 38. RY*( 3) H 3 0.00005 2.17764 39. RY*( 4) H 3 0.00000 2.81254 40. RY*( 1) H 4 0.00050 0.45766 41. RY*( 2) H 4 0.00007 2.18478 42. RY*( 3) H 4 0.00005 2.17764 43. RY*( 4) H 4 0.00000 2.81254 44. RY*( 1) C 5 0.00281 0.67670 45. RY*( 2) C 5 0.00281 0.67670 46. RY*( 3) C 5 0.00141 0.90021 47. RY*( 4) C 5 0.00019 0.84565 48. RY*( 5) C 5 0.00001 2.15314 49. RY*( 6) C 5 0.00001 2.19579 50. RY*( 7) C 5 0.00001 1.84517 51. RY*( 8) C 5 0.00001 2.00617 52. RY*( 9) C 5 0.00001 2.05212 53. RY*( 10) C 5 0.00000 3.85218 54. RY*( 1) H 6 0.00050 0.45764 55. RY*( 2) H 6 0.00006 2.18293 56. RY*( 3) H 6 0.00005 2.17946 57. RY*( 4) H 6 0.00000 2.81255 58. RY*( 1) H 7 0.00050 0.45766 59. RY*( 2) H 7 0.00007 2.18478 60. RY*( 3) H 7 0.00005 2.17764 61. RY*( 4) H 7 0.00000 2.81254 62. RY*( 1) H 8 0.00050 0.45768 63. RY*( 2) H 8 0.00007 2.18478 64. RY*( 3) H 8 0.00005 2.17765 65. RY*( 4) H 8 0.00000 2.81253 66. RY*( 1) C 9 0.00281 0.67671 67. RY*( 2) C 9 0.00281 0.67669 68. RY*( 3) C 9 0.00141 0.90022 69. RY*( 4) C 9 0.00019 0.84563 70. RY*( 5) C 9 0.00002 2.13681 71. RY*( 6) C 9 0.00001 1.87812 72. RY*( 7) C 9 0.00001 2.18345 73. RY*( 8) C 9 0.00001 1.89238 74. RY*( 9) C 9 0.00001 2.16164 75. RY*( 10) C 9 0.00000 3.85220 76. RY*( 1) H 10 0.00050 0.45766 77. RY*( 2) H 10 0.00006 2.18203 78. RY*( 3) H 10 0.00005 2.18039 79. RY*( 4) H 10 0.00000 2.81254 80. RY*( 1) H 11 0.00050 0.45768 81. RY*( 2) H 11 0.00006 2.18206 82. RY*( 3) H 11 0.00005 2.18038 83. RY*( 4) H 11 0.00000 2.81253 84. RY*( 1) H 12 0.00050 0.45764 85. RY*( 2) H 12 0.00007 2.18478 86. RY*( 3) H 12 0.00005 2.17761 87. RY*( 4) H 12 0.00000 2.81256 88. RY*( 1) C 13 0.00281 0.67669 89. RY*( 2) C 13 0.00281 0.67671 90. RY*( 3) C 13 0.00141 0.90021 91. RY*( 4) C 13 0.00019 0.84565 92. RY*( 5) C 13 0.00001 2.11120 93. RY*( 6) C 13 0.00001 1.81498 94. RY*( 7) C 13 0.00001 2.24656 95. RY*( 8) C 13 0.00001 1.91687 96. RY*( 9) C 13 0.00001 2.16278 97. RY*( 10) C 13 0.00000 3.85218 98. RY*( 1) H 14 0.00050 0.45764 99. RY*( 2) H 14 0.00006 2.18244 100. RY*( 3) H 14 0.00005 2.17996 101. RY*( 4) H 14 0.00000 2.81255 102. RY*( 1) H 15 0.00050 0.45766 103. RY*( 2) H 15 0.00006 2.18248 104. RY*( 3) H 15 0.00005 2.17993 105. RY*( 4) H 15 0.00000 2.81254 106. RY*( 1) H 16 0.00050 0.45767 107. RY*( 2) H 16 0.00007 2.18478 108. RY*( 3) H 16 0.00005 2.17765 109. RY*( 4) H 16 0.00000 2.81253 110. RY*( 1) N 17 0.00061 1.55725 111. RY*( 2) N 17 0.00062 1.90530 112. RY*( 3) N 17 0.00062 1.90525 113. RY*( 4) N 17 0.00062 1.83990 114. RY*( 5) N 17 0.00061 1.76020 115. RY*( 6) N 17 0.00060 1.69484 116. RY*( 7) N 17 0.00017 0.98469 117. RY*( 8) N 17 0.00017 0.98468 118. RY*( 9) N 17 0.00017 0.98464 119. RY*( 10) N 17 0.00000 3.79748 120. BD*( 1) C 1 - H 2 0.00404 0.31169 121. BD*( 1) C 1 - H 3 0.00404 0.31169 122. BD*( 1) C 1 - H 4 0.00404 0.31169 123. BD*( 1) C 1 - N 17 0.01627 0.03855 124. BD*( 1) C 5 - H 6 0.00404 0.31170 125. BD*( 1) C 5 - H 7 0.00404 0.31169 126. BD*( 1) C 5 - H 8 0.00404 0.31169 127. BD*( 1) C 5 - N 17 0.01627 0.03855 128. BD*( 1) C 9 - H 10 0.00404 0.31169 129. BD*( 1) C 9 - H 11 0.00404 0.31169 130. BD*( 1) C 9 - H 12 0.00404 0.31170 131. BD*( 1) C 9 - N 17 0.01627 0.03855 132. BD*( 1) C 13 - H 14 0.00404 0.31170 133. BD*( 1) C 13 - H 15 0.00404 0.31169 134. BD*( 1) C 13 - H 16 0.00404 0.31169 135. BD*( 1) C 13 - N 17 0.01627 0.03855 ------------------------------- Total Lewis 41.84581 ( 99.6329%) Valence non-Lewis 0.11350 ( 0.2702%) Rydberg non-Lewis 0.04069 ( 0.0969%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 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 -0.007597037 -0.010734556 0.018603561 2 1 -0.006352327 0.013063063 0.002787269 3 1 0.014434427 -0.001598060 0.002808050 4 1 -0.006317670 -0.008969291 -0.009921079 5 6 -0.007600595 -0.010731750 -0.018603100 6 1 -0.006331368 0.013071009 -0.002800568 7 1 -0.006339057 -0.008953847 0.009921164 8 1 0.014433115 -0.001620859 -0.002795479 9 6 -0.007587776 0.021485261 0.000001426 10 1 -0.006331897 -0.004103932 0.012719850 11 1 -0.006338827 -0.004105885 -0.012714481 12 1 0.014433564 0.003230350 -0.000004127 13 6 0.022786259 -0.000005800 -0.000002169 14 1 -0.001766030 -0.007341215 -0.012721331 15 1 -0.001765601 -0.007347351 0.012716845 16 1 -0.001761828 0.014686748 0.000003487 17 7 0.000002648 -0.000023885 0.000000684 ------------------------------------------------------------------- Cartesian Forces: Max 0.022786259 RMS 0.009601657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017503457 RMS 0.006966920 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=-1.21090277D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03879704 RMS(Int)= 0.00033595 Iteration 2 RMS(Cart)= 0.00044867 RMS(Int)= 0.00010725 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010725 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 2.05955 R2 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R3 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R4 2.91018 -0.01749 0.00000 -0.05882 -0.05882 2.85136 R5 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R6 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R7 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R8 2.91018 -0.01749 0.00000 -0.05882 -0.05882 2.85136 R9 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R10 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R11 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R12 2.91018 -0.01750 0.00000 -0.05888 -0.05888 2.85130 R13 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R14 2.02201 0.01444 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 -0.05884 -0.05884 2.85134 A1 1.91063 0.00327 0.00000 0.01899 0.01878 1.92942 A2 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A3 1.91063 -0.00327 0.00000 -0.01898 -0.01917 1.89146 A4 1.91063 0.00327 0.00000 0.01897 0.01877 1.92941 A5 1.91063 -0.00327 0.00000 -0.01898 -0.01917 1.89146 A6 1.91063 -0.00326 0.00000 -0.01897 -0.01917 1.89147 A7 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A8 1.91063 0.00327 0.00000 0.01899 0.01878 1.92942 A9 1.91063 -0.00327 0.00000 -0.01898 -0.01918 1.89145 A10 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A11 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A12 1.91063 -0.00327 0.00000 -0.01898 -0.01918 1.89146 A13 1.91063 0.00327 0.00000 0.01901 0.01880 1.92944 A14 1.91063 0.00327 0.00000 0.01900 0.01880 1.92943 A15 1.91063 -0.00327 0.00000 -0.01903 -0.01922 1.89141 A16 1.91063 0.00327 0.00000 0.01900 0.01880 1.92943 A17 1.91063 -0.00327 0.00000 -0.01903 -0.01922 1.89141 A18 1.91063 -0.00326 0.00000 -0.01895 -0.01914 1.89149 A19 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A20 1.91063 0.00327 0.00000 0.01899 0.01878 1.92942 A21 1.91063 -0.00327 0.00000 -0.01897 -0.01916 1.89147 A22 1.91063 0.00327 0.00000 0.01899 0.01879 1.92942 A23 1.91063 -0.00327 0.00000 -0.01897 -0.01916 1.89147 A24 1.91063 -0.00327 0.00000 -0.01902 -0.01921 1.89142 A25 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91062 A26 1.91063 0.00000 0.00000 0.00002 0.00002 1.91066 A27 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91061 A28 1.91063 0.00000 0.00000 0.00003 0.00003 1.91066 A29 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91061 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 D1 -1.04914 0.00001 0.00000 0.00037 0.00037 -1.04877 D2 3.13965 0.00000 0.00000 0.00033 0.00033 3.13999 D3 1.04526 0.00000 0.00000 0.00033 0.00033 1.04558 D4 1.04526 0.00001 0.00000 0.00038 0.00038 1.04564 D5 -1.04914 0.00000 0.00000 0.00034 0.00034 -1.04880 D6 3.13965 0.00000 0.00000 0.00033 0.00033 3.13999 D7 3.13965 0.00001 0.00000 0.00038 0.00038 3.14003 D8 1.04526 0.00000 0.00000 0.00034 0.00034 1.04560 D9 -1.04914 0.00000 0.00000 0.00033 0.00033 -1.04880 D10 1.04682 0.00000 0.00000 -0.00003 -0.00003 1.04680 D11 3.14122 0.00000 0.00000 0.00001 0.00001 3.14123 D12 -1.04757 0.00000 0.00000 0.00002 0.00002 -1.04755 D13 3.14122 0.00000 0.00000 -0.00003 -0.00003 3.14118 D14 -1.04757 0.00000 0.00000 0.00000 0.00000 -1.04757 D15 1.04682 0.00000 0.00000 0.00001 0.00001 1.04684 D16 -1.04757 0.00000 0.00000 -0.00003 -0.00003 -1.04760 D17 1.04682 0.00000 0.00000 0.00000 0.00000 1.04683 D18 3.14122 0.00000 0.00000 0.00001 0.00001 3.14123 D19 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14133 D20 1.04694 0.00000 0.00000 -0.00002 -0.00002 1.04692 D21 -1.04745 0.00000 0.00000 -0.00002 -0.00002 -1.04747 D22 -1.04745 0.00000 0.00000 -0.00003 -0.00003 -1.04748 D23 3.14134 0.00000 0.00000 -0.00005 -0.00005 3.14129 D24 1.04694 0.00000 0.00000 -0.00004 -0.00004 1.04690 D25 1.04694 0.00000 0.00000 -0.00002 -0.00002 1.04693 D26 -1.04745 0.00000 0.00000 -0.00003 -0.00003 -1.04748 D27 3.14134 0.00000 0.00000 -0.00003 -0.00003 3.14131 D28 1.04700 0.00000 0.00000 -0.00002 -0.00002 1.04698 D29 3.14140 0.00000 0.00000 -0.00007 -0.00006 3.14133 D30 -1.04739 0.00000 0.00000 -0.00004 -0.00004 -1.04743 D31 3.14140 0.00000 0.00000 -0.00001 -0.00001 3.14139 D32 -1.04739 0.00000 0.00000 -0.00005 -0.00005 -1.04744 D33 1.04700 0.00000 0.00000 -0.00003 -0.00003 1.04698 D34 -1.04739 0.00000 0.00000 -0.00001 -0.00001 -1.04741 D35 1.04700 0.00000 0.00000 -0.00006 -0.00006 1.04695 D36 3.14140 0.00000 0.00000 -0.00003 -0.00003 3.14137 Item Value Threshold Converged? Maximum Force 0.017503 0.000450 NO RMS Force 0.006967 0.000300 NO Maximum Displacement 0.094927 0.001800 NO RMS Displacement 0.039165 0.001200 NO Predicted change in Energy=-6.293065D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.441048 1.222116 -1.231174 2 1 0 0.066601 2.245495 -1.213900 3 1 0 1.530718 1.213120 -1.212251 4 1 0 0.069341 0.693562 -2.108831 5 6 0 0.441015 1.222142 1.232797 6 1 0 0.068229 2.246109 1.214468 7 1 0 0.067620 0.694785 2.110458 8 1 0 1.530684 1.211382 1.214918 9 6 0 0.441059 -0.911743 0.000831 10 1 0 0.068180 -1.407873 0.896724 11 1 0 0.067729 -1.408056 -0.894771 12 1 0 1.530728 -0.890876 0.000556 13 6 0 -1.570761 0.510803 0.000790 14 1 0 -1.914280 -0.006150 -0.895076 15 1 0 -1.914306 -0.006546 0.896417 16 1 0 -1.914247 1.545131 0.001013 17 7 0 -0.061898 0.510806 0.000812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089869 0.000000 3 H 1.089871 1.791491 0.000000 4 H 1.089871 1.791481 1.791485 0.000000 5 C 2.463971 2.678388 2.676900 3.403530 0.000000 6 H 2.677447 2.428369 3.015777 3.668068 1.089869 7 H 3.403532 3.668250 3.667386 4.219290 1.089870 8 H 2.677832 3.018623 2.427170 3.667556 1.089869 9 C 2.463979 3.403519 2.678426 2.676911 2.463982 10 H 3.403501 4.219222 3.668296 3.667341 2.677485 11 H 2.677749 3.667462 3.018558 2.427085 3.403502 12 H 2.677554 3.668160 2.428518 3.015893 2.677823 13 C 2.463956 2.676861 3.403512 2.678402 2.463957 14 H 2.677531 3.015866 3.668137 2.428487 3.403521 15 H 3.403520 3.667304 4.219271 3.668313 2.677752 16 H 2.677693 2.426991 3.667428 3.018482 2.677475 17 N 1.508876 2.121599 2.121601 2.121607 1.508876 6 7 8 9 10 6 H 0.000000 7 H 1.791482 0.000000 8 H 1.791490 1.791485 0.000000 9 C 3.403521 2.677857 2.677489 0.000000 10 H 3.667771 2.427822 3.016730 1.089866 0.000000 11 H 4.219220 3.667880 3.667762 1.089864 1.791495 12 H 3.667856 3.017729 2.427790 1.089868 1.791493 13 C 2.677796 2.677469 3.403509 2.463952 2.677712 14 H 3.667859 3.667761 4.219269 2.677754 3.017535 15 H 3.017624 2.427713 3.667798 2.677536 2.427749 16 H 2.427768 3.016728 3.667766 3.403484 3.667772 17 N 2.121596 2.121610 2.121597 1.508845 2.121534 11 12 13 14 15 11 H 0.000000 12 H 1.791494 0.000000 13 C 2.677443 3.403518 0.000000 14 H 2.427694 3.667829 1.089873 0.000000 15 H 3.016794 3.667814 1.089871 1.791492 0.000000 16 H 3.667693 4.219240 1.089871 1.791494 1.791494 17 N 2.121534 2.121596 1.508864 2.121598 2.121598 16 17 16 H 0.000000 17 N 2.121563 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 -0.115855 1.471501 0.312962 2 1 0 -0.927834 1.886717 -0.283780 3 1 0 -0.328006 1.580886 1.376374 4 1 0 0.829136 1.951957 0.060035 5 6 0 -1.296635 -0.690898 0.343636 6 1 0 -2.092377 -0.243966 -0.252066 7 1 0 -1.193512 -1.750574 0.110674 8 1 0 -1.489640 -0.550034 1.406989 9 6 0 1.120586 -0.600366 0.812735 10 1 0 1.188137 -1.661483 0.573413 11 1 0 2.046887 -0.089387 0.550685 12 1 0 0.892068 -0.460269 1.869127 13 6 0 0.291902 -0.180236 -1.469333 14 1 0 1.230235 0.324954 -1.697670 15 1 0 0.372074 -1.247466 -1.675275 16 1 0 -0.527267 0.258726 -2.038624 17 7 0 0.000016 -0.000010 0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6303979 4.6303872 4.6303334 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 213.3529833199 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: "\\icnas1.cc.ic.ac.uk\jo416\Year 2\3rdyearlab\JOCD_NCH34_FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.695767 0.667469 -0.245568 0.100451 Ang= 91.82 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473790. 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) = -214.181108532 A.U. after 10 cycles NFock= 10 Conv=0.52D-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 -0.000846576 -0.001201650 0.002079793 2 1 0.000653885 0.000339021 -0.001249119 3 1 0.000099487 0.000714984 -0.001251846 4 1 0.000641628 0.000916785 -0.000916451 5 6 -0.000849202 -0.001201397 -0.002076745 6 1 0.000649547 0.000336146 0.001250690 7 1 0.000644025 0.000913927 0.000916137 8 1 0.000101925 0.000726647 0.001248265 9 6 -0.000848420 0.002402514 0.000002853 10 1 0.000650832 -0.001256715 -0.000333690 11 1 0.000648190 -0.001258102 0.000332242 12 1 0.000102822 -0.001444935 0.000001705 13 6 0.002541428 -0.000001389 -0.000000262 14 1 -0.001391156 0.000195858 0.000335318 15 1 -0.001395358 0.000192153 -0.000337104 16 1 -0.001399997 -0.000389038 -0.000000899 17 7 -0.000003058 0.000015192 -0.000000887 ------------------------------------------------------------------- Cartesian Forces: Max 0.002541428 RMS 0.001001017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001652653 RMS 0.000900042 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 5.9559D-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=-2.42319471D-04 EMin= 2.29999980D-03 Quartic linear search produced a step of -0.07899. Iteration 1 RMS(Cart)= 0.00804425 RMS(Int)= 0.00002880 Iteration 2 RMS(Cart)= 0.00002547 RMS(Int)= 0.00001237 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05955 0.00007 -0.00297 0.00408 0.00112 2.06067 R2 2.05956 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 0.00164 0.00465 -0.00088 0.00376 2.85513 R5 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R6 2.05956 0.00007 -0.00297 0.00409 0.00112 2.06068 R7 2.05955 0.00007 -0.00297 0.00409 0.00112 2.06067 R8 2.85136 0.00164 0.00465 -0.00087 0.00377 2.85513 R9 2.05955 0.00007 -0.00297 0.00409 0.00112 2.06067 R10 2.05955 0.00008 -0.00297 0.00409 0.00113 2.06067 R11 2.05955 0.00008 -0.00297 0.00409 0.00112 2.06067 R12 2.85130 0.00165 0.00465 -0.00084 0.00381 2.85511 R13 2.05956 0.00007 -0.00297 0.00407 0.00111 2.06067 R14 2.05956 0.00007 -0.00297 0.00408 0.00111 2.06067 R15 2.05956 0.00007 -0.00297 0.00408 0.00111 2.06067 R16 2.85134 0.00165 0.00465 -0.00086 0.00379 2.85513 A1 1.92942 -0.00149 -0.00148 -0.00654 -0.00805 1.92137 A2 1.92940 -0.00149 -0.00148 -0.00654 -0.00804 1.92136 A3 1.89146 0.00156 0.00151 0.00686 0.00835 1.89981 A4 1.92941 -0.00149 -0.00148 -0.00655 -0.00805 1.92135 A5 1.89146 0.00155 0.00151 0.00680 0.00830 1.89975 A6 1.89147 0.00155 0.00151 0.00682 0.00831 1.89978 A7 1.92940 -0.00149 -0.00148 -0.00654 -0.00805 1.92136 A8 1.92942 -0.00149 -0.00148 -0.00658 -0.00808 1.92134 A9 1.89145 0.00155 0.00151 0.00684 0.00833 1.89978 A10 1.92941 -0.00148 -0.00148 -0.00652 -0.00802 1.92139 A11 1.89147 0.00155 0.00151 0.00682 0.00831 1.89978 A12 1.89146 0.00155 0.00151 0.00683 0.00832 1.89978 A13 1.92944 -0.00149 -0.00149 -0.00656 -0.00807 1.92136 A14 1.92943 -0.00149 -0.00148 -0.00658 -0.00809 1.92134 A15 1.89141 0.00156 0.00152 0.00687 0.00837 1.89978 A16 1.92943 -0.00149 -0.00148 -0.00656 -0.00807 1.92136 A17 1.89141 0.00156 0.00152 0.00687 0.00837 1.89978 A18 1.89149 0.00155 0.00151 0.00682 0.00831 1.89980 A19 1.92941 -0.00149 -0.00148 -0.00655 -0.00806 1.92136 A20 1.92942 -0.00149 -0.00148 -0.00656 -0.00807 1.92135 A21 1.89147 0.00155 0.00151 0.00679 0.00828 1.89975 A22 1.92942 -0.00149 -0.00148 -0.00654 -0.00805 1.92137 A23 1.89147 0.00155 0.00151 0.00684 0.00833 1.89980 A24 1.89142 0.00156 0.00152 0.00688 0.00838 1.89980 A25 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A26 1.91066 0.00000 0.00000 -0.00004 -0.00004 1.91062 A27 1.91061 0.00000 0.00000 0.00002 0.00002 1.91063 A28 1.91066 0.00000 0.00000 -0.00002 -0.00002 1.91064 A29 1.91061 0.00000 0.00000 0.00004 0.00004 1.91065 A30 1.91064 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -1.04877 0.00000 -0.00003 0.00158 0.00155 -1.04722 D2 3.13999 0.00000 -0.00003 0.00162 0.00160 3.14158 D3 1.04558 0.00001 -0.00003 0.00164 0.00161 1.04720 D4 1.04564 0.00000 -0.00003 0.00158 0.00155 1.04719 D5 -1.04880 0.00001 -0.00003 0.00163 0.00160 -1.04720 D6 3.13999 0.00001 -0.00003 0.00164 0.00161 -3.14158 D7 3.14003 0.00000 -0.00003 0.00156 0.00153 3.14156 D8 1.04560 0.00000 -0.00003 0.00160 0.00157 1.04717 D9 -1.04880 0.00000 -0.00003 0.00162 0.00159 -1.04722 D10 1.04680 0.00000 0.00000 0.00011 0.00011 1.04690 D11 3.14123 0.00000 0.00000 0.00005 0.00005 3.14128 D12 -1.04755 0.00000 0.00000 0.00006 0.00006 -1.04749 D13 3.14118 0.00000 0.00000 0.00011 0.00011 3.14130 D14 -1.04757 0.00000 0.00000 0.00006 0.00006 -1.04751 D15 1.04684 0.00000 0.00000 0.00006 0.00006 1.04690 D16 -1.04760 0.00000 0.00000 0.00014 0.00014 -1.04746 D17 1.04683 0.00000 0.00000 0.00009 0.00009 1.04691 D18 3.14123 0.00000 0.00000 0.00009 0.00009 3.14133 D19 3.14133 0.00000 0.00000 -0.00011 -0.00011 3.14122 D20 1.04692 0.00000 0.00000 -0.00008 -0.00008 1.04684 D21 -1.04747 0.00000 0.00000 -0.00011 -0.00011 -1.04758 D22 -1.04748 0.00000 0.00000 -0.00008 -0.00008 -1.04756 D23 3.14129 0.00000 0.00000 -0.00005 -0.00005 3.14124 D24 1.04690 0.00000 0.00000 -0.00008 -0.00008 1.04682 D25 1.04693 0.00000 0.00000 -0.00009 -0.00008 1.04684 D26 -1.04748 0.00000 0.00000 -0.00006 -0.00005 -1.04754 D27 3.14131 0.00000 0.00000 -0.00009 -0.00009 3.14123 D28 1.04698 0.00000 0.00000 -0.00034 -0.00034 1.04664 D29 3.14133 0.00000 0.00001 -0.00030 -0.00030 3.14104 D30 -1.04743 0.00000 0.00000 -0.00030 -0.00030 -1.04773 D31 3.14139 0.00000 0.00000 -0.00036 -0.00036 3.14102 D32 -1.04744 0.00000 0.00000 -0.00033 -0.00033 -1.04777 D33 1.04698 0.00000 0.00000 -0.00033 -0.00033 1.04665 D34 -1.04741 0.00000 0.00000 -0.00032 -0.00032 -1.04773 D35 1.04695 0.00000 0.00000 -0.00029 -0.00028 1.04666 D36 3.14137 0.00000 0.00000 -0.00029 -0.00029 3.14108 Item Value Threshold Converged? Maximum Force 0.001653 0.000450 NO RMS Force 0.000900 0.000300 NO Maximum Displacement 0.020750 0.001800 NO RMS Displacement 0.008051 0.001200 NO Predicted change in Energy=-1.631509D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.441726 1.223026 -1.232808 2 1 0 0.072588 2.249057 -1.222698 3 1 0 1.532121 1.217203 -1.222448 4 1 0 0.072823 0.701000 -2.116272 5 6 0 0.441551 1.223213 1.234423 6 1 0 0.072663 2.249328 1.223918 7 1 0 0.072246 0.701519 2.117917 8 1 0 1.531949 1.217157 1.224383 9 6 0 0.441847 -0.913565 0.000948 10 1 0 0.073104 -1.417593 0.894863 11 1 0 0.072613 -1.417923 -0.892582 12 1 0 1.532244 -0.901635 0.000660 13 6 0 -1.572791 0.510679 0.000696 14 1 0 -1.924936 -0.004925 -0.893310 15 1 0 -1.925138 -0.005784 0.894128 16 1 0 -1.925228 1.542615 0.001138 17 7 0 -0.061923 0.510836 0.000823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090461 0.000000 3 H 1.090460 1.787445 0.000000 4 H 1.090463 1.787443 1.787439 0.000000 5 C 2.467231 2.688110 2.688047 3.411132 0.000000 6 H 2.687937 2.446616 3.029853 3.681602 1.090459 7 H 3.411135 3.681654 3.681739 4.234189 1.090463 8 H 2.688198 3.030307 2.446831 3.681772 1.090461 9 C 2.467220 3.411134 2.688041 2.688051 2.467241 10 H 3.411119 4.234192 3.681561 3.681762 2.687919 11 H 2.688236 3.681809 3.030324 2.446886 3.411138 12 H 2.687910 3.681584 2.446522 3.029811 2.688263 13 C 2.467235 2.688107 3.411120 2.688089 2.467258 14 H 2.687789 3.029691 3.681463 2.446427 3.411133 15 H 3.411140 3.681870 4.234174 3.681562 2.688392 16 H 2.688351 2.447060 3.681890 3.030503 2.687871 17 N 1.510868 2.129908 2.129865 2.129885 1.510872 6 7 8 9 10 6 H 0.000000 7 H 1.787441 0.000000 8 H 1.787426 1.787461 0.000000 9 C 3.411135 2.688245 2.687953 0.000000 10 H 3.681655 2.446732 3.029641 1.090459 0.000000 11 H 4.234182 3.681730 3.681691 1.090461 1.787445 12 H 3.681753 3.030589 2.446789 1.090462 1.787428 13 C 2.688250 2.687972 3.411149 2.467233 2.688260 14 H 3.681672 3.681751 4.234166 2.688305 3.030735 15 H 3.030759 2.446933 3.681862 2.687835 2.446666 16 H 2.446671 3.029538 3.681620 3.411138 3.681699 17 N 2.129889 2.129894 2.129887 1.510862 2.129878 11 12 13 14 15 11 H 0.000000 12 H 1.787444 0.000000 13 C 2.687901 3.411140 0.000000 14 H 2.446787 3.681761 1.090459 0.000000 15 H 3.029435 3.681619 1.090460 1.787439 0.000000 16 H 3.681697 4.234202 1.090460 1.787433 1.787449 17 N 2.129879 2.129893 1.510868 2.129859 2.129897 16 17 16 H 0.000000 17 N 2.129899 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 -0.149931 0.522261 -1.409772 2 1 0 -0.348683 -0.316928 -2.077127 3 1 0 -0.980920 1.227802 -1.437560 4 1 0 0.774924 1.021302 -1.700825 5 6 0 -1.274895 -0.694788 0.417925 6 1 0 -1.464477 -1.523696 -0.264768 7 1 0 -1.155589 -1.067656 1.435690 8 1 0 -2.096478 0.020951 0.375179 9 6 0 0.276072 1.152387 0.937277 10 1 0 0.382025 0.764503 1.950894 11 1 0 1.197592 1.645936 0.626928 12 1 0 -0.558278 1.852888 0.889694 13 6 0 1.148752 -0.979865 0.054568 14 1 0 2.062701 -0.468477 -0.249207 15 1 0 1.248214 -1.349666 1.075577 16 1 0 0.938978 -1.806875 -0.624513 17 7 0 0.000001 -0.000008 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6102192 4.6101743 4.6101518 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 212.9402305671 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: "\\icnas1.cc.ic.ac.uk\jo416\Year 2\3rdyearlab\JOCD_NCH34_FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.729596 0.590368 0.297153 -0.175656 Ang= 86.29 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473790. 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) = -214.181266441 A.U. after 9 cycles NFock= 9 Conv=0.78D-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 -0.000224541 -0.000322393 0.000557102 2 1 0.000096173 -0.000196532 -0.000048227 3 1 -0.000216469 0.000031945 -0.000050809 4 1 0.000099850 0.000140557 0.000145377 5 6 -0.000227794 -0.000328801 -0.000562327 6 1 0.000095088 -0.000190880 0.000050656 7 1 0.000099476 0.000140958 -0.000142638 8 1 -0.000217016 0.000025834 0.000047890 9 6 -0.000238719 0.000651329 0.000000807 10 1 0.000096317 0.000054802 -0.000191585 11 1 0.000100913 0.000051425 0.000191411 12 1 -0.000212231 -0.000060090 -0.000001242 13 6 0.000688682 0.000001063 -0.000005466 14 1 0.000012795 0.000108112 0.000195041 15 1 0.000021855 0.000112481 -0.000192276 16 1 0.000017828 -0.000218085 0.000001747 17 7 0.000007793 -0.000001723 0.000004539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000688682 RMS 0.000221016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000744908 RMS 0.000185995 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= -1.58D-04 DEPred=-1.63D-04 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 4.13D-02 DXNew= 8.4853D-01 1.2397D-01 Trust test= 9.68D-01 RLast= 4.13D-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 0.15083 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 0.34513 0.37205 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.13194397D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99126 0.00874 Iteration 1 RMS(Cart)= 0.00086792 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000044 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 -0.00051 -0.00052 2.06016 R2 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R3 2.06068 -0.00022 -0.00001 -0.00051 -0.00052 2.06016 R4 2.85513 -0.00074 -0.00003 -0.00244 -0.00247 2.85265 R5 2.06067 -0.00021 -0.00001 -0.00049 -0.00050 2.06017 R6 2.06068 -0.00022 -0.00001 -0.00050 -0.00051 2.06017 R7 2.06067 -0.00022 -0.00001 -0.00051 -0.00052 2.06016 R8 2.85513 -0.00074 -0.00003 -0.00247 -0.00250 2.85264 R9 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R10 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06017 R11 2.06067 -0.00021 -0.00001 -0.00049 -0.00050 2.06017 R12 2.85511 -0.00074 -0.00003 -0.00246 -0.00249 2.85263 R13 2.06067 -0.00021 -0.00001 -0.00050 -0.00051 2.06016 R14 2.06067 -0.00022 -0.00001 -0.00051 -0.00052 2.06016 R15 2.06067 -0.00021 -0.00001 -0.00049 -0.00050 2.06017 R16 2.85513 -0.00074 -0.00003 -0.00245 -0.00249 2.85264 A1 1.92137 -0.00006 0.00007 -0.00071 -0.00064 1.92073 A2 1.92136 -0.00006 0.00007 -0.00072 -0.00064 1.92071 A3 1.89981 0.00005 -0.00007 0.00068 0.00061 1.90042 A4 1.92135 -0.00006 0.00007 -0.00070 -0.00063 1.92073 A5 1.89975 0.00006 -0.00007 0.00076 0.00069 1.90045 A6 1.89978 0.00006 -0.00007 0.00072 0.00065 1.90043 A7 1.92136 -0.00006 0.00007 -0.00072 -0.00065 1.92070 A8 1.92134 -0.00005 0.00007 -0.00068 -0.00061 1.92072 A9 1.89978 0.00006 -0.00007 0.00072 0.00065 1.90043 A10 1.92139 -0.00006 0.00007 -0.00071 -0.00064 1.92075 A11 1.89978 0.00006 -0.00007 0.00073 0.00066 1.90044 A12 1.89978 0.00005 -0.00007 0.00071 0.00063 1.90041 A13 1.92136 -0.00006 0.00007 -0.00071 -0.00064 1.92073 A14 1.92134 -0.00006 0.00007 -0.00071 -0.00064 1.92070 A15 1.89978 0.00005 -0.00007 0.00070 0.00063 1.90041 A16 1.92136 -0.00006 0.00007 -0.00073 -0.00066 1.92070 A17 1.89978 0.00006 -0.00007 0.00075 0.00068 1.90046 A18 1.89980 0.00006 -0.00007 0.00075 0.00067 1.90047 A19 1.92136 -0.00006 0.00007 -0.00072 -0.00065 1.92070 A20 1.92135 -0.00006 0.00007 -0.00068 -0.00061 1.92074 A21 1.89975 0.00007 -0.00007 0.00079 0.00071 1.90046 A22 1.92137 -0.00005 0.00007 -0.00072 -0.00065 1.92072 A23 1.89980 0.00005 -0.00007 0.00066 0.00059 1.90039 A24 1.89980 0.00006 -0.00007 0.00072 0.00065 1.90045 A25 1.91062 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91062 0.00000 0.00000 0.00005 0.00005 1.91067 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A29 1.91065 0.00000 0.00000 -0.00004 -0.00004 1.91061 A30 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91062 D1 -1.04722 0.00000 -0.00001 -0.00048 -0.00049 -1.04771 D2 3.14158 0.00000 -0.00001 -0.00052 -0.00053 3.14105 D3 1.04720 0.00000 -0.00001 -0.00052 -0.00054 1.04666 D4 1.04719 0.00000 -0.00001 -0.00048 -0.00049 1.04670 D5 -1.04720 0.00000 -0.00001 -0.00051 -0.00053 -1.04773 D6 -3.14158 0.00000 -0.00001 -0.00052 -0.00054 3.14106 D7 3.14156 0.00000 -0.00001 -0.00044 -0.00045 3.14110 D8 1.04717 0.00000 -0.00001 -0.00048 -0.00049 1.04668 D9 -1.04722 0.00000 -0.00001 -0.00049 -0.00050 -1.04772 D10 1.04690 0.00000 0.00000 0.00011 0.00011 1.04701 D11 3.14128 0.00000 0.00000 0.00018 0.00018 3.14146 D12 -1.04749 0.00000 0.00000 0.00013 0.00013 -1.04736 D13 3.14130 0.00000 0.00000 0.00010 0.00010 3.14140 D14 -1.04751 0.00000 0.00000 0.00017 0.00017 -1.04735 D15 1.04690 0.00000 0.00000 0.00012 0.00012 1.04702 D16 -1.04746 0.00000 0.00000 0.00009 0.00009 -1.04737 D17 1.04691 0.00000 0.00000 0.00016 0.00016 1.04708 D18 3.14133 0.00000 0.00000 0.00012 0.00012 3.14144 D19 3.14122 0.00000 0.00000 0.00017 0.00017 3.14139 D20 1.04684 0.00000 0.00000 0.00013 0.00013 1.04697 D21 -1.04758 0.00000 0.00000 0.00019 0.00019 -1.04739 D22 -1.04756 0.00000 0.00000 0.00017 0.00017 -1.04740 D23 3.14124 0.00000 0.00000 0.00013 0.00013 3.14137 D24 1.04682 0.00000 0.00000 0.00019 0.00019 1.04701 D25 1.04684 0.00000 0.00000 0.00017 0.00017 1.04701 D26 -1.04754 0.00000 0.00000 0.00013 0.00013 -1.04740 D27 3.14123 0.00000 0.00000 0.00019 0.00019 3.14142 D28 1.04664 0.00000 0.00000 0.00034 0.00034 1.04698 D29 3.14104 0.00000 0.00000 0.00032 0.00032 3.14135 D30 -1.04773 0.00000 0.00000 0.00028 0.00029 -1.04745 D31 3.14102 0.00000 0.00000 0.00032 0.00032 3.14134 D32 -1.04777 0.00000 0.00000 0.00030 0.00030 -1.04747 D33 1.04665 0.00000 0.00000 0.00026 0.00027 1.04691 D34 -1.04773 0.00000 0.00000 0.00027 0.00027 -1.04746 D35 1.04666 0.00000 0.00000 0.00025 0.00025 1.04691 D36 3.14108 0.00000 0.00000 0.00022 0.00022 3.14130 Item Value Threshold Converged? Maximum Force 0.000745 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.002538 0.001800 NO RMS Displacement 0.000868 0.001200 YES Predicted change in Energy=-4.798120D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.441306 1.222443 -1.231745 2 1 0 0.072165 2.248190 -1.222427 3 1 0 1.531437 1.217429 -1.221802 4 1 0 0.073196 0.700777 -2.115415 5 6 0 0.441153 1.222533 1.233341 6 1 0 0.072597 2.248493 1.223552 7 1 0 0.072365 0.701355 2.117020 8 1 0 1.531285 1.216902 1.223842 9 6 0 0.441346 -0.912361 0.000907 10 1 0 0.072852 -1.416870 0.894326 11 1 0 0.072646 -1.417139 -0.892279 12 1 0 1.531485 -0.901237 0.000779 13 6 0 -1.571448 0.510740 0.000721 14 1 0 -1.924295 -0.004853 -0.892687 15 1 0 -1.924310 -0.005235 0.893899 16 1 0 -1.924425 1.542211 0.000947 17 7 0 -0.061896 0.510830 0.000798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090188 0.000000 3 H 1.090188 1.786601 0.000000 4 H 1.090189 1.786592 1.786600 0.000000 5 C 2.465086 2.686805 2.686349 3.409074 0.000000 6 H 2.686486 2.445979 3.028377 3.680234 1.090194 7 H 3.409087 3.680299 3.680076 4.232435 1.090193 8 H 2.686632 3.029326 2.445644 3.680088 1.090189 9 C 2.465120 3.409094 2.686880 2.686367 2.465089 10 H 3.409092 4.232412 3.680353 3.680078 2.686452 11 H 2.686734 3.680167 3.029456 2.445738 3.409094 12 H 2.686563 3.680317 2.446109 3.028421 2.686714 13 C 2.465091 2.686315 3.409087 2.686820 2.465068 14 H 2.686501 3.028330 3.680269 2.446007 3.409078 15 H 3.409061 3.680037 4.232410 3.680279 2.686643 16 H 2.686720 2.445694 3.680161 3.029437 2.686437 17 N 1.509559 2.129007 2.129024 2.129011 1.509550 6 7 8 9 10 6 H 0.000000 7 H 1.786595 0.000000 8 H 1.786603 1.786618 0.000000 9 C 3.409082 2.686663 2.686504 0.000000 10 H 3.680120 2.445784 3.028591 1.090190 0.000000 11 H 4.232446 3.680203 3.680186 1.090193 1.786605 12 H 3.680262 3.029160 2.445894 1.090197 1.786593 13 C 2.686631 2.686480 3.409053 2.465067 2.686622 14 H 3.680165 3.680178 4.232424 2.686696 3.029159 15 H 3.029125 2.445813 3.680166 2.686381 2.445685 16 H 2.445750 3.028526 3.680113 3.409075 3.680136 17 N 2.129011 2.129019 2.128990 1.509545 2.128985 11 12 13 14 15 11 H 0.000000 12 H 1.786594 0.000000 13 C 2.686487 3.409088 0.000000 14 H 2.445879 3.680245 1.090190 0.000000 15 H 3.028488 3.680083 1.090187 1.786586 0.000000 16 H 3.680203 4.232464 1.090195 1.786614 1.786603 17 N 2.129026 2.129037 1.509553 2.129031 2.128977 16 17 16 H 0.000000 17 N 2.129028 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 -1.229313 0.875672 -0.027946 2 1 0 -2.064262 0.299120 -0.426642 3 1 0 -1.452445 1.203229 0.987646 4 1 0 -1.033370 1.738776 -0.664475 5 6 0 -0.256866 -1.199954 0.879122 6 1 0 -1.099668 -1.760334 0.473925 7 1 0 0.636018 -1.825336 0.892366 8 1 0 -0.487117 -0.855753 1.887596 9 6 0 1.165504 0.786251 0.549698 10 1 0 2.047266 0.145353 0.565833 11 1 0 1.342721 1.649684 -0.091860 12 1 0 0.923970 1.115121 1.560656 13 6 0 0.320668 -0.461972 -1.400878 14 1 0 0.504099 0.411306 -2.027179 15 1 0 1.209265 -1.092788 -1.369661 16 1 0 -0.526418 -1.028463 -1.788251 17 7 0 -0.000001 0.000014 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168661 4.6167856 4.6167575 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 213.0769826939 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: "\\icnas1.cc.ic.ac.uk\jo416\Year 2\3rdyearlab\JOCD_NCH34_FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.797603 -0.247901 -0.547271 -0.053557 Ang= -74.20 deg. Keep R1 ints in memory in canonical form, NReq=43473790. 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) = -214.181271853 A.U. after 6 cycles NFock= 6 Conv=0.52D-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 -0.000023933 -0.000033585 0.000058197 2 1 0.000011251 -0.000015722 -0.000004815 3 1 -0.000017302 -0.000002221 0.000000072 4 1 0.000008708 0.000015132 0.000010033 5 6 -0.000025749 -0.000025650 -0.000059460 6 1 0.000010522 -0.000014768 0.000009918 7 1 0.000014195 0.000011911 -0.000006660 8 1 -0.000015270 0.000003413 0.000013250 9 6 -0.000014088 0.000061040 0.000007131 10 1 0.000008033 0.000005164 -0.000019286 11 1 0.000008415 0.000004597 0.000016530 12 1 -0.000023649 0.000000069 0.000000768 13 6 0.000061484 -0.000002379 0.000003829 14 1 0.000003252 0.000012229 0.000016330 15 1 -0.000004005 0.000012216 -0.000017920 16 1 0.000004752 -0.000023929 -0.000002822 17 7 -0.000006617 -0.000007517 -0.000025094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061484 RMS 0.000021555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076085 RMS 0.000017290 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= -5.41D-06 DEPred=-4.80D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.43D-03 DXNew= 8.4853D-01 1.9289D-02 Trust test= 1.13D+00 RLast= 6.43D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 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 --- 0.14380 0.14384 0.14554 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16034 0.28513 Eigenvalues --- 0.28519 0.28519 0.33108 0.36913 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37249 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.85367749D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10083 -0.09982 -0.00101 Iteration 1 RMS(Cart)= 0.00029416 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 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 0.00000 -0.00005 2.06011 R3 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R4 2.85265 -0.00008 -0.00025 -0.00005 -0.00029 2.85236 R5 2.06017 -0.00002 -0.00005 0.00000 -0.00005 2.06012 R6 2.06017 -0.00002 -0.00005 0.00001 -0.00004 2.06012 R7 2.06016 -0.00001 -0.00005 0.00001 -0.00004 2.06012 R8 2.85264 -0.00005 -0.00025 0.00005 -0.00020 2.85243 R9 2.06016 -0.00002 -0.00005 -0.00001 -0.00006 2.06010 R10 2.06017 -0.00002 -0.00005 0.00000 -0.00005 2.06012 R11 2.06017 -0.00002 -0.00005 -0.00001 -0.00006 2.06011 R12 2.85263 -0.00007 -0.00025 -0.00004 -0.00028 2.85234 R13 2.06016 -0.00002 -0.00005 -0.00001 -0.00006 2.06011 R14 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R15 2.06017 -0.00002 -0.00005 -0.00002 -0.00007 2.06010 R16 2.85264 -0.00007 -0.00025 0.00000 -0.00025 2.85239 A1 1.92073 0.00000 -0.00007 0.00001 -0.00006 1.92067 A2 1.92071 -0.00001 -0.00007 0.00000 -0.00007 1.92064 A3 1.90042 0.00001 0.00007 0.00002 0.00009 1.90051 A4 1.92073 0.00000 -0.00007 0.00001 -0.00006 1.92067 A5 1.90045 0.00000 0.00008 -0.00008 0.00000 1.90044 A6 1.90043 0.00001 0.00007 0.00003 0.00011 1.90053 A7 1.92070 -0.00001 -0.00007 -0.00001 -0.00008 1.92062 A8 1.92072 -0.00001 -0.00007 -0.00002 -0.00009 1.92063 A9 1.90043 0.00001 0.00007 0.00006 0.00013 1.90056 A10 1.92075 -0.00001 -0.00007 -0.00009 -0.00016 1.92059 A11 1.90044 0.00001 0.00007 0.00002 0.00010 1.90054 A12 1.90041 0.00001 0.00007 0.00004 0.00011 1.90052 A13 1.92073 -0.00001 -0.00007 0.00001 -0.00006 1.92067 A14 1.92070 0.00000 -0.00007 0.00003 -0.00005 1.92066 A15 1.90041 0.00001 0.00007 0.00001 0.00008 1.90049 A16 1.92070 0.00000 -0.00007 0.00002 -0.00005 1.92065 A17 1.90046 0.00001 0.00008 -0.00001 0.00007 1.90053 A18 1.90047 0.00000 0.00008 -0.00007 0.00001 1.90048 A19 1.92070 -0.00001 -0.00007 0.00002 -0.00005 1.92065 A20 1.92074 0.00000 -0.00007 -0.00002 -0.00009 1.92065 A21 1.90046 0.00000 0.00008 -0.00003 0.00005 1.90051 A22 1.92072 -0.00001 -0.00007 0.00000 -0.00007 1.92065 A23 1.90039 0.00001 0.00007 0.00007 0.00014 1.90053 A24 1.90045 0.00000 0.00007 -0.00004 0.00003 1.90048 A25 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91059 A26 1.91067 0.00000 0.00001 -0.00003 -0.00002 1.91065 A27 1.91063 0.00000 0.00000 0.00003 0.00003 1.91066 A28 1.91064 0.00000 0.00000 -0.00005 -0.00005 1.91059 A29 1.91061 0.00000 0.00000 0.00003 0.00003 1.91064 A30 1.91062 0.00000 0.00000 0.00005 0.00005 1.91066 D1 -1.04771 0.00000 -0.00005 0.00068 0.00063 -1.04707 D2 3.14105 0.00001 -0.00005 0.00079 0.00073 -3.14140 D3 1.04666 0.00000 -0.00005 0.00072 0.00067 1.04732 D4 1.04670 0.00000 -0.00005 0.00066 0.00061 1.04731 D5 -1.04773 0.00000 -0.00005 0.00076 0.00071 -1.04701 D6 3.14106 0.00000 -0.00005 0.00070 0.00065 -3.14148 D7 3.14110 0.00000 -0.00004 0.00065 0.00060 -3.14148 D8 1.04668 0.00000 -0.00005 0.00075 0.00070 1.04738 D9 -1.04772 0.00000 -0.00005 0.00068 0.00064 -1.04708 D10 1.04701 0.00000 0.00001 0.00032 0.00033 1.04734 D11 3.14146 0.00000 0.00002 0.00023 0.00025 -3.14148 D12 -1.04736 0.00000 0.00001 0.00028 0.00029 -1.04707 D13 3.14140 0.00000 0.00001 0.00036 0.00037 -3.14142 D14 -1.04735 0.00000 0.00002 0.00027 0.00029 -1.04706 D15 1.04702 0.00000 0.00001 0.00032 0.00033 1.04735 D16 -1.04737 0.00000 0.00001 0.00029 0.00030 -1.04707 D17 1.04708 0.00000 0.00002 0.00020 0.00022 1.04729 D18 3.14144 0.00000 0.00001 0.00025 0.00026 -3.14148 D19 3.14139 0.00000 0.00002 -0.00001 0.00001 3.14140 D20 1.04697 0.00000 0.00001 0.00009 0.00010 1.04707 D21 -1.04739 0.00000 0.00002 0.00005 0.00007 -1.04732 D22 -1.04740 0.00000 0.00002 0.00001 0.00003 -1.04737 D23 3.14137 0.00000 0.00001 0.00010 0.00012 3.14149 D24 1.04701 0.00000 0.00002 0.00007 0.00009 1.04710 D25 1.04701 0.00000 0.00002 0.00000 0.00001 1.04702 D26 -1.04740 0.00000 0.00001 0.00009 0.00010 -1.04731 D27 3.14142 0.00000 0.00002 0.00005 0.00007 3.14149 D28 1.04698 0.00000 0.00003 0.00013 0.00017 1.04715 D29 3.14135 0.00000 0.00003 0.00013 0.00016 3.14152 D30 -1.04745 0.00000 0.00003 0.00012 0.00014 -1.04730 D31 3.14134 0.00000 0.00003 0.00019 0.00022 3.14156 D32 -1.04747 0.00000 0.00003 0.00018 0.00021 -1.04726 D33 1.04691 0.00000 0.00003 0.00017 0.00019 1.04711 D34 -1.04746 0.00000 0.00003 0.00020 0.00023 -1.04723 D35 1.04691 0.00000 0.00003 0.00020 0.00023 1.04714 D36 3.14130 0.00000 0.00002 0.00018 0.00021 3.14150 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001264 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-5.573739D-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) 1.5096 -DE/DX = -0.0001 ! ! 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) 1.5095 -DE/DX = -0.0001 ! ! 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) 1.5095 -DE/DX = -0.0001 ! ! 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) 1.5096 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.0497 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0488 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8862 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0495 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8875 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8864 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0483 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0493 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8868 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0509 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8875 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8855 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0494 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0481 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8853 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.048 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8884 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.889 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0481 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0501 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8884 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0494 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8843 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8879 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4708 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4734 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4711 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4718 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.47 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4702 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -60.0291 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -180.0309 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 59.9691 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 59.9715 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -60.0303 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -180.0303 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -180.028 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 59.9702 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -60.0298 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9895 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -180.0077 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -60.0093 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -180.0113 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.0085 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 59.9899 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0098 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 59.993 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) -180.0086 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 179.9884 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 59.9871 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0111 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0113 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 179.9874 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9892 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 59.9893 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.0119 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9898 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 59.9876 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 179.9863 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -60.0143 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 179.9857 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -60.0156 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 59.9838 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -60.015 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 59.9837 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 179.9831 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.441306 1.222443 -1.231745 2 1 0 0.072165 2.248190 -1.222427 3 1 0 1.531437 1.217429 -1.221802 4 1 0 0.073196 0.700777 -2.115415 5 6 0 0.441153 1.222533 1.233341 6 1 0 0.072597 2.248493 1.223552 7 1 0 0.072365 0.701355 2.117020 8 1 0 1.531285 1.216902 1.223842 9 6 0 0.441346 -0.912361 0.000907 10 1 0 0.072852 -1.416870 0.894326 11 1 0 0.072646 -1.417139 -0.892279 12 1 0 1.531485 -0.901237 0.000779 13 6 0 -1.571448 0.510740 0.000721 14 1 0 -1.924295 -0.004853 -0.892687 15 1 0 -1.924310 -0.005235 0.893899 16 1 0 -1.924425 1.542211 0.000947 17 7 0 -0.061896 0.510830 0.000798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090188 0.000000 3 H 1.090188 1.786601 0.000000 4 H 1.090189 1.786592 1.786600 0.000000 5 C 2.465086 2.686805 2.686349 3.409074 0.000000 6 H 2.686486 2.445979 3.028377 3.680234 1.090194 7 H 3.409087 3.680299 3.680076 4.232435 1.090193 8 H 2.686632 3.029326 2.445644 3.680088 1.090189 9 C 2.465120 3.409094 2.686880 2.686367 2.465089 10 H 3.409092 4.232412 3.680353 3.680078 2.686452 11 H 2.686734 3.680167 3.029456 2.445738 3.409094 12 H 2.686563 3.680317 2.446109 3.028421 2.686714 13 C 2.465091 2.686315 3.409087 2.686820 2.465068 14 H 2.686501 3.028330 3.680269 2.446007 3.409078 15 H 3.409061 3.680037 4.232410 3.680279 2.686643 16 H 2.686720 2.445694 3.680161 3.029437 2.686437 17 N 1.509559 2.129007 2.129024 2.129011 1.509550 6 7 8 9 10 6 H 0.000000 7 H 1.786595 0.000000 8 H 1.786603 1.786618 0.000000 9 C 3.409082 2.686663 2.686504 0.000000 10 H 3.680120 2.445784 3.028591 1.090190 0.000000 11 H 4.232446 3.680203 3.680186 1.090193 1.786605 12 H 3.680262 3.029160 2.445894 1.090197 1.786593 13 C 2.686631 2.686480 3.409053 2.465067 2.686622 14 H 3.680165 3.680178 4.232424 2.686696 3.029159 15 H 3.029125 2.445813 3.680166 2.686381 2.445685 16 H 2.445750 3.028526 3.680113 3.409075 3.680136 17 N 2.129011 2.129019 2.128990 1.509545 2.128985 11 12 13 14 15 11 H 0.000000 12 H 1.786594 0.000000 13 C 2.686487 3.409088 0.000000 14 H 2.445879 3.680245 1.090190 0.000000 15 H 3.028488 3.680083 1.090187 1.786586 0.000000 16 H 3.680203 4.232464 1.090195 1.786614 1.786603 17 N 2.129026 2.129037 1.509553 2.129031 2.128977 16 17 16 H 0.000000 17 N 2.129028 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 -1.229313 0.875672 -0.027946 2 1 0 -2.064262 0.299120 -0.426642 3 1 0 -1.452445 1.203229 0.987646 4 1 0 -1.033370 1.738776 -0.664475 5 6 0 -0.256866 -1.199954 0.879122 6 1 0 -1.099668 -1.760334 0.473925 7 1 0 0.636018 -1.825336 0.892366 8 1 0 -0.487117 -0.855753 1.887596 9 6 0 1.165504 0.786251 0.549698 10 1 0 2.047266 0.145353 0.565833 11 1 0 1.342721 1.649684 -0.091860 12 1 0 0.923970 1.115121 1.560656 13 6 0 0.320668 -0.461972 -1.400878 14 1 0 0.504099 0.411306 -2.027179 15 1 0 1.209265 -1.092788 -1.369661 16 1 0 -0.526418 -1.028463 -1.788251 17 7 0 -0.000001 0.000014 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168661 4.6167856 4.6167575 ********************************************************************** 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 -- -14.64878 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19636 -0.92552 -0.92552 -0.92552 -0.80744 Alpha occ. eigenvalues -- -0.69892 -0.69892 -0.69892 -0.62246 -0.62245 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57933 -0.57932 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13304 -0.06867 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02633 -0.02633 -0.02633 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00428 -0.00428 -0.00428 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29164 0.29164 0.29164 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37126 0.44842 0.44842 0.44843 Alpha virt. eigenvalues -- 0.54823 0.54823 0.54824 0.62479 0.62479 Alpha virt. eigenvalues -- 0.62480 0.67850 0.67851 0.67851 0.67961 Alpha virt. eigenvalues -- 0.73001 0.73118 0.73119 0.73119 0.73827 Alpha virt. eigenvalues -- 0.73827 0.77914 0.77915 0.77915 1.03591 Alpha virt. eigenvalues -- 1.03591 1.27486 1.27488 1.27489 1.30282 Alpha virt. eigenvalues -- 1.30282 1.30282 1.58812 1.61869 1.61870 Alpha virt. eigenvalues -- 1.61871 1.63903 1.63904 1.69269 1.69270 Alpha virt. eigenvalues -- 1.69271 1.82224 1.82224 1.82225 1.83658 Alpha virt. eigenvalues -- 1.86848 1.86848 1.86850 1.90596 1.91314 Alpha virt. eigenvalues -- 1.91315 1.91315 1.92355 1.92355 2.10499 Alpha virt. eigenvalues -- 2.10500 2.10501 2.21819 2.21819 2.21820 Alpha virt. eigenvalues -- 2.40715 2.40717 2.44136 2.44137 2.44138 Alpha virt. eigenvalues -- 2.47225 2.47832 2.47833 2.47834 2.66402 Alpha virt. eigenvalues -- 2.66402 2.66403 2.71254 2.71255 2.75260 Alpha virt. eigenvalues -- 2.75261 2.75261 2.95976 3.03756 3.03756 Alpha virt. eigenvalues -- 3.03757 3.20519 3.20520 3.20520 3.23321 Alpha virt. eigenvalues -- 3.23321 3.23322 3.32439 3.32439 3.96305 Alpha virt. eigenvalues -- 4.31121 4.33171 4.33171 4.33172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928673 0.390116 0.390116 0.390115 -0.045911 -0.002986 2 H 0.390116 0.499901 -0.023035 -0.023036 -0.002989 0.003154 3 H 0.390116 -0.023035 0.499897 -0.023035 -0.002988 -0.000389 4 H 0.390115 -0.023036 -0.023035 0.499902 0.003861 0.000010 5 C -0.045911 -0.002989 -0.002988 0.003861 4.928709 0.390114 6 H -0.002986 0.003154 -0.000389 0.000010 0.390114 0.499896 7 H 0.003860 0.000010 0.000011 -0.000192 0.390115 -0.023035 8 H -0.002991 -0.000388 0.003157 0.000010 0.390115 -0.023034 9 C -0.045902 0.003860 -0.002988 -0.002987 -0.045910 0.003861 10 H 0.003860 -0.000192 0.000010 0.000011 -0.002988 0.000010 11 H -0.002990 0.000010 -0.000388 0.003156 0.003860 -0.000192 12 H -0.002985 0.000010 0.003153 -0.000389 -0.002989 0.000010 13 C -0.045906 -0.002988 0.003860 -0.002988 -0.045908 -0.002990 14 H -0.002986 -0.000389 0.000010 0.003154 0.003861 0.000010 15 H 0.003861 0.000011 -0.000192 0.000010 -0.002990 -0.000388 16 H -0.002991 0.003156 0.000010 -0.000388 -0.002987 0.003155 17 N 0.240645 -0.028836 -0.028836 -0.028837 0.240654 -0.028836 7 8 9 10 11 12 1 C 0.003860 -0.002991 -0.045902 0.003860 -0.002990 -0.002985 2 H 0.000010 -0.000388 0.003860 -0.000192 0.000010 0.000010 3 H 0.000011 0.003157 -0.002988 0.000010 -0.000388 0.003153 4 H -0.000192 0.000010 -0.002987 0.000011 0.003156 -0.000389 5 C 0.390115 0.390115 -0.045910 -0.002988 0.003860 -0.002989 6 H -0.023035 -0.023034 0.003861 0.000010 -0.000192 0.000010 7 H 0.499892 -0.023033 -0.002990 0.003155 0.000010 -0.000388 8 H -0.023033 0.499893 -0.002987 -0.000389 0.000010 0.003155 9 C -0.002990 -0.002987 4.928671 0.390116 0.390115 0.390115 10 H 0.003155 -0.000389 0.390116 0.499906 -0.023035 -0.023036 11 H 0.000010 0.000010 0.390115 -0.023035 0.499900 -0.023037 12 H -0.000388 0.003155 0.390115 -0.023036 -0.023037 0.499901 13 C -0.002987 0.003861 -0.045908 -0.002990 -0.002987 0.003860 14 H 0.000010 -0.000192 -0.002989 -0.000388 0.003155 0.000010 15 H 0.003155 0.000010 -0.002988 0.003156 -0.000389 0.000010 16 H -0.000389 0.000010 0.003860 0.000010 0.000010 -0.000192 17 N -0.028837 -0.028839 0.240649 -0.028838 -0.028836 -0.028835 13 14 15 16 17 1 C -0.045906 -0.002986 0.003861 -0.002991 0.240645 2 H -0.002988 -0.000389 0.000011 0.003156 -0.028836 3 H 0.003860 0.000010 -0.000192 0.000010 -0.028836 4 H -0.002988 0.003154 0.000010 -0.000388 -0.028837 5 C -0.045908 0.003861 -0.002990 -0.002987 0.240654 6 H -0.002990 0.000010 -0.000388 0.003155 -0.028836 7 H -0.002987 0.000010 0.003155 -0.000389 -0.028837 8 H 0.003861 -0.000192 0.000010 0.000010 -0.028839 9 C -0.045908 -0.002989 -0.002988 0.003860 0.240649 10 H -0.002990 -0.000388 0.003156 0.000010 -0.028838 11 H -0.002987 0.003155 -0.000389 0.000010 -0.028836 12 H 0.003860 0.000010 0.000010 -0.000192 -0.028835 13 C 4.928679 0.390115 0.390115 0.390115 0.240652 14 H 0.390115 0.499897 -0.023037 -0.023034 -0.028836 15 H 0.390115 -0.023037 0.499909 -0.023035 -0.028839 16 H 0.390115 -0.023034 -0.023035 0.499898 -0.028835 17 N 0.240652 -0.028836 -0.028839 -0.028835 6.780516 Mulliken charges: 1 1 C -0.195600 2 H 0.181624 3 H 0.181626 4 H 0.181625 5 C -0.195631 6 H 0.181630 7 H 0.181631 8 H 0.181630 9 C -0.195600 10 H 0.181621 11 H 0.181626 12 H 0.181625 13 C -0.195607 14 H 0.181629 15 H 0.181621 16 H 0.181625 17 N -0.397076 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349275 5 C 0.349260 9 C 0.349273 13 C 0.349269 17 N -0.397076 Electronic spatial extent (au): = 447.1679 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= -25.8372 YY= -25.8373 ZZ= -25.8374 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= 0.0000 ZZ= -0.0001 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0961 YYY= -0.2486 ZZZ= -0.7082 XYY= -0.1947 XXY= 0.8432 XXZ= 0.2302 XZZ= 0.2905 YZZ= -0.5941 YYZ= 0.4781 XYZ= 0.3764 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.5039 YYYY= -177.8694 ZZZZ= -171.8513 XXXY= -1.5640 XXXZ= 3.5718 YYYX= 0.6368 YYYZ= -4.6976 ZZZX= -3.5778 ZZZY= 2.4284 XXYY= -54.7879 XXZZ= -60.8045 YYZZ= -56.4320 XXYZ= 2.2695 YYXZ= 0.0065 ZZXY= 0.9281 N-N= 2.130769826939D+02 E-N=-9.116144251834D+02 KE= 2.120109091709D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: JOCD_NCH34_FREQ Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29167 2 C 1 S Val( 2S) 1.11523 -0.47642 3 C 1 S Ryd( 3S) 0.00132 1.10844 4 C 1 S Ryd( 4S) 0.00001 4.13152 5 C 1 px Val( 2p) 0.95017 -0.27534 6 C 1 px Ryd( 3p) 0.00319 0.44050 7 C 1 py Val( 2p) 1.11646 -0.28823 8 C 1 py Ryd( 3p) 0.00313 0.48202 9 C 1 pz Val( 2p) 1.28757 -0.30150 10 C 1 pz Ryd( 3p) 0.00307 0.52473 11 C 1 dxy Ryd( 3d) 0.00128 2.15728 12 C 1 dxz Ryd( 3d) 0.00039 1.98943 13 C 1 dyz Ryd( 3d) 0.00075 2.21307 14 C 1 dx2y2 Ryd( 3d) 0.00045 1.98263 15 C 1 dz2 Ryd( 3d) 0.00089 2.16100 16 H 2 S Val( 1S) 0.72994 -0.09194 17 H 2 S Ryd( 2S) 0.00050 0.47457 18 H 2 px Ryd( 2p) 0.00030 2.53111 19 H 2 py Ryd( 2p) 0.00011 2.31306 20 H 2 pz Ryd( 2p) 0.00010 2.25826 21 H 3 S Val( 1S) 0.72994 -0.09193 22 H 3 S Ryd( 2S) 0.00050 0.47457 23 H 3 px Ryd( 2p) 0.00008 2.15299 24 H 3 py Ryd( 2p) 0.00010 2.21084 25 H 3 pz Ryd( 2p) 0.00032 2.73860 26 H 4 S Val( 1S) 0.72994 -0.09194 27 H 4 S Ryd( 2S) 0.00050 0.47457 28 H 4 px Ryd( 2p) 0.00005 2.13232 29 H 4 py Ryd( 2p) 0.00029 2.57580 30 H 4 pz Ryd( 2p) 0.00016 2.39432 31 C 5 S Cor( 1S) 1.99947 -10.29168 32 C 5 S Val( 2S) 1.11523 -0.47642 33 C 5 S Ryd( 3S) 0.00132 1.10845 34 C 5 S Ryd( 4S) 0.00001 4.13152 35 C 5 px Val( 2p) 1.27301 -0.30037 36 C 5 px Ryd( 3p) 0.00307 0.52109 37 C 5 py Val( 2p) 0.96610 -0.27658 38 C 5 py Ryd( 3p) 0.00319 0.44449 39 C 5 pz Val( 2p) 1.11510 -0.28813 40 C 5 pz Ryd( 3p) 0.00313 0.48168 41 C 5 dxy Ryd( 3d) 0.00090 2.27451 42 C 5 dxz Ryd( 3d) 0.00042 1.99306 43 C 5 dyz Ryd( 3d) 0.00114 2.08233 44 C 5 dx2y2 Ryd( 3d) 0.00059 1.95942 45 C 5 dz2 Ryd( 3d) 0.00072 2.19409 46 H 6 S Val( 1S) 0.72994 -0.09194 47 H 6 S Ryd( 2S) 0.00050 0.47457 48 H 6 px Ryd( 2p) 0.00025 2.56596 49 H 6 py Ryd( 2p) 0.00018 2.31231 50 H 6 pz Ryd( 2p) 0.00007 2.22415 51 H 7 S Val( 1S) 0.72994 -0.09194 52 H 7 S Ryd( 2S) 0.00050 0.47457 53 H 7 px Ryd( 2p) 0.00024 2.60152 54 H 7 py Ryd( 2p) 0.00020 2.35703 55 H 7 pz Ryd( 2p) 0.00006 2.14387 56 H 8 S Val( 1S) 0.72994 -0.09194 57 H 8 S Ryd( 2S) 0.00050 0.47458 58 H 8 px Ryd( 2p) 0.00007 2.19887 59 H 8 py Ryd( 2p) 0.00006 2.17421 60 H 8 pz Ryd( 2p) 0.00037 2.72935 61 C 9 S Cor( 1S) 1.99947 -10.29168 62 C 9 S Val( 2S) 1.11523 -0.47642 63 C 9 S Ryd( 3S) 0.00132 1.10844 64 C 9 S Ryd( 4S) 0.00001 4.13153 65 C 9 px Val( 2p) 0.98429 -0.27799 66 C 9 px Ryd( 3p) 0.00318 0.44901 67 C 9 py Val( 2p) 1.14967 -0.29080 68 C 9 py Ryd( 3p) 0.00312 0.49031 69 C 9 pz Val( 2p) 1.22026 -0.29628 70 C 9 pz Ryd( 3p) 0.00309 0.50794 71 C 9 dxy Ryd( 3d) 0.00117 2.19350 72 C 9 dxz Ryd( 3d) 0.00054 1.94606 73 C 9 dyz Ryd( 3d) 0.00081 2.19271 74 C 9 dx2y2 Ryd( 3d) 0.00046 1.98664 75 C 9 dz2 Ryd( 3d) 0.00079 2.18449 76 H 10 S Val( 1S) 0.72994 -0.09194 77 H 10 S Ryd( 2S) 0.00050 0.47458 78 H 10 px Ryd( 2p) 0.00032 2.58079 79 H 10 py Ryd( 2p) 0.00013 2.36145 80 H 10 pz Ryd( 2p) 0.00006 2.16019 81 H 11 S Val( 1S) 0.72994 -0.09194 82 H 11 S Ryd( 2S) 0.00050 0.47457 83 H 11 px Ryd( 2p) 0.00007 2.14624 84 H 11 py Ryd( 2p) 0.00029 2.57910 85 H 11 pz Ryd( 2p) 0.00014 2.37709 86 H 12 S Val( 1S) 0.72993 -0.09194 87 H 12 S Ryd( 2S) 0.00050 0.47456 88 H 12 px Ryd( 2p) 0.00005 2.14750 89 H 12 py Ryd( 2p) 0.00010 2.21572 90 H 12 pz Ryd( 2p) 0.00035 2.73920 91 C 13 S Cor( 1S) 1.99947 -10.29168 92 C 13 S Val( 2S) 1.11523 -0.47642 93 C 13 S Ryd( 3S) 0.00132 1.10846 94 C 13 S Ryd( 4S) 0.00001 4.13152 95 C 13 px Val( 2p) 1.26477 -0.29973 96 C 13 px Ryd( 3p) 0.00308 0.51904 97 C 13 py Val( 2p) 1.24006 -0.29782 98 C 13 py Ryd( 3p) 0.00309 0.51288 99 C 13 pz Val( 2p) 0.84937 -0.26752 100 C 13 pz Ryd( 3p) 0.00323 0.41535 101 C 13 dxy Ryd( 3d) 0.00089 2.29772 102 C 13 dxz Ryd( 3d) 0.00045 1.96150 103 C 13 dyz Ryd( 3d) 0.00088 2.15259 104 C 13 dx2y2 Ryd( 3d) 0.00044 2.02242 105 C 13 dz2 Ryd( 3d) 0.00110 2.06919 106 H 14 S Val( 1S) 0.72994 -0.09193 107 H 14 S Ryd( 2S) 0.00050 0.47456 108 H 14 px Ryd( 2p) 0.00007 2.18690 109 H 14 py Ryd( 2p) 0.00022 2.57245 110 H 14 pz Ryd( 2p) 0.00021 2.34309 111 H 15 S Val( 1S) 0.72994 -0.09194 112 H 15 S Ryd( 2S) 0.00050 0.47458 113 H 15 px Ryd( 2p) 0.00027 2.61035 114 H 15 py Ryd( 2p) 0.00018 2.39056 115 H 15 pz Ryd( 2p) 0.00005 2.10153 116 H 16 S Val( 1S) 0.72994 -0.09194 117 H 16 S Ryd( 2S) 0.00050 0.47458 118 H 16 px Ryd( 2p) 0.00022 2.55508 119 H 16 py Ryd( 2p) 0.00015 2.34723 120 H 16 pz Ryd( 2p) 0.00013 2.20011 121 N 17 S Cor( 1S) 1.99950 -14.47976 122 N 17 S Val( 2S) 1.25390 -0.81913 123 N 17 S Ryd( 3S) 0.00062 1.57275 124 N 17 S Ryd( 4S) 0.00000 3.84402 125 N 17 px Val( 2p) 1.34526 -0.49704 126 N 17 px Ryd( 3p) 0.00024 0.77527 127 N 17 py Val( 2p) 1.34526 -0.49704 128 N 17 py Ryd( 3p) 0.00024 0.77527 129 N 17 pz Val( 2p) 1.34526 -0.49704 130 N 17 pz Ryd( 3p) 0.00024 0.77526 131 N 17 dxy Ryd( 3d) 0.00103 2.10547 132 N 17 dxz Ryd( 3d) 0.00080 1.83607 133 N 17 dyz Ryd( 3d) 0.00097 2.03187 134 N 17 dx2y2 Ryd( 3d) 0.00081 1.85206 135 N 17 dz2 Ryd( 3d) 0.00096 2.02353 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48340 1.99947 4.46944 0.01449 6.48340 H 2 0.26906 0.00000 0.72994 0.00100 0.73094 H 3 0.26906 0.00000 0.72994 0.00100 0.73094 H 4 0.26906 0.00000 0.72994 0.00100 0.73094 C 5 -0.48341 1.99947 4.46945 0.01449 6.48341 H 6 0.26906 0.00000 0.72994 0.00100 0.73094 H 7 0.26906 0.00000 0.72994 0.00100 0.73094 H 8 0.26906 0.00000 0.72994 0.00100 0.73094 C 9 -0.48340 1.99947 4.46944 0.01449 6.48340 H 10 0.26906 0.00000 0.72994 0.00100 0.73094 H 11 0.26906 0.00000 0.72994 0.00100 0.73094 H 12 0.26906 0.00000 0.72993 0.00100 0.73094 C 13 -0.48340 1.99947 4.46944 0.01449 6.48340 H 14 0.26906 0.00000 0.72994 0.00100 0.73094 H 15 0.26905 0.00000 0.72994 0.00100 0.73095 H 16 0.26906 0.00000 0.72994 0.00100 0.73094 N 17 -0.29510 1.99950 5.28969 0.00591 7.29510 ======================================================================= * Total * 1.00000 9.99736 31.92672 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92672 ( 99.7710% of 32) Natural Minimal Basis 41.92409 ( 99.8193% of 42) Natural Rydberg Basis 0.07591 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82967 0.17033 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83232 ( 99.476% of 32) ================== ============================ Total Lewis 41.82967 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12711 ( 0.303% of 42) Rydberg non-Lewis 0.04322 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17033 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.6465 -0.0103 -0.4662 0.0238 -0.3151 0.0051 0.0172 0.0102 0.0091 0.0019 -0.0063 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0197 0.0089 0.0079 2. (1.99119) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.1624 -0.0189 0.2491 0.0111 0.8039 -0.0147 -0.0006 -0.0044 0.0091 -0.0010 0.0205 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0077 -0.0088 -0.0198 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.1692 -0.0248 0.6728 0.0036 -0.5033 0.0084 0.0087 -0.0066 -0.0176 -0.0096 0.0012 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0005 -0.0193 0.0126 4. (1.98453) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 -0.7235 -0.0307 0.5153 0.0219 -0.0165 -0.0007 0.0332 -0.0011 0.0008 -0.0115 0.0203 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.7051 -0.0001 -0.5023 0.0001 0.0160 0.0000 0.0146 -0.0005 0.0003 -0.0050 0.0089 5. (1.99118) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.6639 0.0072 -0.4295 -0.0136 -0.3307 0.0214 0.0132 0.0139 0.0082 0.0084 -0.0044 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0172 0.0143 0.0055 6. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.7094 -0.0171 -0.4810 -0.0127 0.0004 0.0156 -0.0170 -0.0018 0.0016 0.0101 -0.0112 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0168 0.0155 -0.0027 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.1792 -0.0014 0.2861 -0.0263 0.7878 0.0016 -0.0034 -0.0068 0.0150 -0.0024 0.0153 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0052 -0.0035 -0.0222 8. (1.98453) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 -0.1512 -0.0064 -0.7062 -0.0300 0.5174 0.0220 -0.0095 0.0070 0.0326 0.0212 -0.0004 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.1473 0.0000 0.6883 -0.0001 -0.5042 0.0001 -0.0042 0.0031 0.0143 0.0093 -0.0002 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.6842 0.0085 -0.5161 0.0231 0.0064 0.0096 -0.0199 -0.0011 0.0005 0.0019 -0.0111 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0205 0.0104 -0.0018 10. (1.99118) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.1268 0.0184 0.6741 0.0020 -0.5139 0.0188 0.0019 -0.0022 -0.0195 -0.0112 0.0032 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0067 -0.0191 0.0111 11. (1.99118) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.2045 0.0243 0.2511 0.0095 0.7935 -0.0043 -0.0035 -0.0117 0.0088 0.0006 0.0172 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0016 -0.0086 -0.0213 12. (1.98453) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.6859 -0.0291 -0.4627 -0.0196 -0.3235 -0.0137 0.0283 0.0198 0.0133 0.0114 -0.0122 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.6685 -0.0001 0.4510 -0.0001 0.3153 0.0000 0.0124 0.0087 0.0059 0.0050 -0.0054 13. (1.99119) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.1414 0.0032 0.6963 -0.0205 -0.4794 -0.0163 0.0051 -0.0026 -0.0166 -0.0141 -0.0038 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0045 -0.0159 0.0161 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.6994 -0.0067 -0.4938 0.0006 0.0408 -0.0255 -0.0179 0.0046 -0.0033 0.0069 -0.0111 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0183 0.0136 0.0032 15. (1.99118) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.6739 0.0176 -0.4429 -0.0003 -0.2904 -0.0197 0.0163 0.0085 0.0048 0.0085 -0.0095 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0157 0.0124 0.0114 16. (1.98453) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 0.1887 0.0080 -0.2719 -0.0115 -0.8244 -0.0350 0.0046 0.0139 -0.0200 0.0017 -0.0321 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.1839 0.0000 0.2650 0.0000 0.8035 -0.0001 0.0020 0.0061 -0.0088 0.0007 -0.0141 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 0.0127 0.5507 0.0178 0.7729 -0.0003 -0.0114 0.1138 0.0480 0.0725 0.2783 -0.0290 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 -0.0001 0.0000 -0.0002 -0.0077 0.0005 0.0195 0.0219 0.9488 0.0451 0.2275 -0.2030 -0.0111 -0.0607 24. (0.00145) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 0.0356 -0.4947 -0.0254 0.3523 0.0008 -0.0112 -0.1076 0.0035 -0.0025 0.0372 -0.0657 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0275 0.6326 0.0196 -0.4506 -0.0006 0.0144 -0.1332 0.0043 -0.0030 0.0460 -0.0813 26. (0.00002) RY*( 5) C 1 s( 3.67%)p 0.49( 1.80%)d25.73( 94.52%) 27. (0.00001) RY*( 6) C 1 s( 0.00%)p 1.00( 5.66%)d16.68( 94.34%) 28. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 4.53%)d21.07( 95.47%) 29. (0.00001) RY*( 8) C 1 s( 0.49%)p15.81( 7.68%)d99.99( 91.84%) 30. (0.00001) RY*( 9) C 1 s( 1.47%)p 0.36( 0.52%)d66.53( 98.00%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0395 -0.0178 -0.0158 33. (0.00005) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00006) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0155 0.0176 0.0398 37. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0010 0.0387 -0.0252 41. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00006) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0215 0.9352 -0.0029 -0.1276 0.0023 0.0991 0.2801 -0.1107 0.0654 0.0617 0.0025 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0044 0.0129 0.5615 0.0176 0.7651 0.0434 0.0834 0.0494 -0.0886 -0.2823 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 0.0074 -0.1034 0.0348 -0.4828 -0.0255 0.3538 0.0308 -0.0226 -0.1054 -0.0687 0.0011 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0057 0.1322 -0.0269 0.6175 0.0197 -0.4525 0.0382 -0.0279 -0.1305 -0.0850 0.0014 48. (0.00001) RY*( 5) C 5 s( 0.28%)p28.97( 8.25%)d99.99( 91.47%) 49. (0.00001) RY*( 6) C 5 s( 0.15%)p13.32( 1.94%)d99.99( 97.92%) 50. (0.00002) RY*( 7) C 5 s( 3.75%)p 0.22( 0.83%)d25.47( 95.42%) 51. (0.00001) RY*( 8) C 5 s( 1.46%)p 0.87( 1.27%)d66.72( 97.27%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 7.91%)d11.65( 92.09%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0345 -0.0286 -0.0111 55. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0337 -0.0312 0.0053 59. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0105 0.0070 0.0444 63. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 -0.0122 -0.5302 0.0181 0.7871 0.0000 -0.0015 -0.1529 0.0691 -0.0517 0.2533 -0.0616 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0066 -0.2874 -0.0044 -0.1919 0.0204 0.8839 0.0899 -0.1322 -0.1821 0.0045 -0.2001 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -0.0338 0.4690 -0.0228 0.3163 -0.0159 0.2212 0.0916 0.0640 0.0432 0.0370 -0.0396 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0261 -0.5998 0.0176 -0.4046 0.0123 -0.2829 0.1134 0.0793 0.0535 0.0458 -0.0490 70. (0.00001) RY*( 5) C 9 s( 2.72%)p 1.27( 3.46%)d34.43( 93.82%) 71. (0.00001) RY*( 6) C 9 s( 1.38%)p 1.77( 2.44%)d69.80( 96.18%) 72. (0.00001) RY*( 7) C 9 s( 0.56%)p 6.56( 3.69%)d99.99( 95.74%) 73. (0.00001) RY*( 8) C 9 s( 0.46%)p13.70( 6.34%)d99.99( 93.20%) 74. (0.00001) RY*( 9) C 9 s( 0.51%)p 8.35( 4.25%)d99.99( 95.24%) 75. (0.00000) RY*(10) C 9 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0410 -0.0209 0.0037 77. (0.00005) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00006) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0133 0.0382 -0.0222 81. (0.00005) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0031 0.0172 0.0427 85. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00006) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0214 0.9271 0.0009 0.0386 0.0046 0.1995 0.1673 0.2394 0.0532 -0.0479 0.0915 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0006 0.0252 0.0208 0.9027 -0.0067 -0.2919 -0.0769 0.0516 0.2597 -0.0101 -0.1506 90. (0.00145) RY*( 3) C 13 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 -0.0093 0.1290 0.0134 -0.1859 0.0406 -0.5637 -0.0148 -0.0449 0.0647 -0.0055 0.1041 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0072 -0.1650 -0.0103 0.2378 -0.0314 0.7210 -0.0183 -0.0556 0.0801 -0.0069 0.1289 92. (0.00001) RY*( 5) C 13 s( 0.07%)p51.21( 3.69%)d99.99( 96.24%) 93. (0.00001) RY*( 6) C 13 s( 0.59%)p10.02( 5.94%)d99.99( 93.46%) 94. (0.00001) RY*( 7) C 13 s( 1.27%)p 5.73( 7.26%)d72.22( 91.47%) 95. (0.00001) RY*( 8) C 13 s( 0.01%)p23.14( 0.25%)d99.99( 99.74%) 96. (0.00002) RY*( 9) C 13 s( 3.69%)p 0.83( 3.05%)d25.25( 93.26%) 97. (0.00000) RY*(10) C 13 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0090 0.0318 -0.0323 99. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0367 -0.0273 -0.0064 103. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0315 -0.0248 -0.0229 107. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00070) RY*( 1) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 -0.2824 0.7629 0.1065 -0.5379 0.1940 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0598 -0.3608 0.4936 -0.6210 -0.4868 112. (0.00062) RY*( 3) N 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0002 0.0002 -0.0002 -0.0006 0.0000 -0.0001 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.78%)d16.30( 94.22%) 0.0000 0.0000 0.0006 0.0000 -0.0063 -0.0756 -0.0161 -0.1931 0.0100 0.1200 -0.0787 0.2268 0.7899 0.5097 -0.0270 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.77%)d16.33( 94.23%) 0.0000 0.0000 0.0001 0.0000 0.0177 0.2122 -0.0013 -0.0150 0.0092 0.1097 -0.9182 -0.3090 -0.0318 0.0464 0.0247 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.78%)d16.31( 94.22%) 0.0000 0.0000 0.0002 0.0000 -0.0068 -0.0809 0.0118 0.1409 0.0147 0.1760 0.1206 -0.3526 0.2773 -0.2106 0.8259 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.26%)d 0.06( 5.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0000 -0.0032 -0.0048 0.9709 0.0916 0.0704 -0.1448 -0.0305 -0.1488 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.27%)d 0.06( 5.73%) 0.0000 0.0000 -0.0001 0.0000 -0.0048 0.9709 0.0000 -0.0018 0.0000 0.0007 0.2048 0.0556 0.0913 0.0117 0.0614 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.27%)d 0.06( 5.73%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0018 -0.0048 0.9709 0.0000 0.0032 -0.0466 0.0919 0.1160 0.1325 -0.1252 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00458) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.6465 0.0103 0.4662 -0.0238 0.3151 -0.0051 -0.0172 -0.0102 -0.0091 -0.0019 0.0063 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0197 -0.0089 -0.0079 121. (0.00458) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.1624 0.0189 -0.2491 -0.0111 -0.8039 0.0147 0.0006 0.0044 -0.0091 0.0010 -0.0205 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0077 0.0088 0.0198 122. (0.00458) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.1692 0.0248 -0.6728 -0.0036 0.5033 -0.0084 -0.0087 0.0066 0.0176 0.0096 -0.0012 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0005 0.0193 -0.0126 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 -0.7235 -0.0307 0.5153 0.0219 -0.0165 -0.0007 0.0332 -0.0011 0.0008 -0.0115 0.0203 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.7051 -0.0001 -0.5023 0.0001 0.0160 0.0000 0.0146 -0.0005 0.0003 -0.0050 0.0089 124. (0.00458) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.6639 -0.0072 0.4295 0.0136 0.3307 -0.0214 -0.0132 -0.0139 -0.0082 -0.0084 0.0044 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0172 -0.0143 -0.0055 125. (0.00458) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.7094 0.0171 0.4810 0.0127 -0.0004 -0.0156 0.0170 0.0018 -0.0016 -0.0101 0.0112 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0168 -0.0155 0.0027 126. (0.00458) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.1792 0.0014 -0.2861 0.0263 -0.7878 -0.0016 0.0034 0.0068 -0.0150 0.0024 -0.0153 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0052 0.0035 0.0222 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 -0.1512 -0.0064 -0.7062 -0.0300 0.5174 0.0220 -0.0095 0.0070 0.0326 0.0212 -0.0004 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.1473 0.0000 0.6883 -0.0001 -0.5042 0.0001 -0.0042 0.0031 0.0143 0.0093 -0.0002 128. (0.00458) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.6842 -0.0085 0.5161 -0.0231 -0.0064 -0.0096 0.0199 0.0011 -0.0005 -0.0019 0.0111 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0205 -0.0104 0.0018 129. (0.00458) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.1268 -0.0184 -0.6741 -0.0020 0.5139 -0.0188 -0.0019 0.0022 0.0195 0.0112 -0.0032 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0067 0.0191 -0.0111 130. (0.00458) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.2045 -0.0243 -0.2511 -0.0095 -0.7935 0.0043 0.0035 0.0117 -0.0088 -0.0006 -0.0172 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0016 0.0086 0.0213 131. (0.01803) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.6859 -0.0291 -0.4627 -0.0196 -0.3235 -0.0137 0.0283 0.0198 0.0133 0.0114 -0.0122 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.6685 -0.0001 0.4510 -0.0001 0.3153 0.0000 0.0124 0.0087 0.0059 0.0050 -0.0054 132. (0.00458) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.1414 -0.0032 -0.6963 0.0205 0.4794 0.0163 -0.0051 0.0026 0.0166 0.0141 0.0038 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0045 0.0159 -0.0161 133. (0.00458) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.6994 0.0067 0.4938 -0.0006 -0.0408 0.0255 0.0179 -0.0046 0.0033 -0.0069 0.0111 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0183 -0.0136 -0.0032 134. (0.00458) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.6739 -0.0176 0.4429 0.0003 0.2904 0.0197 -0.0163 -0.0085 -0.0048 -0.0085 0.0095 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0157 -0.0124 -0.0114 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 0.1887 0.0080 -0.2719 -0.0115 -0.8244 -0.0350 0.0046 0.0139 -0.0200 0.0017 -0.0321 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.1839 0.0000 0.2650 0.0000 0.8035 -0.0001 0.0020 0.0061 -0.0088 0.0007 -0.0141 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 44. RY*( 1) C 5 1.12 1.60 0.038 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 1.26 1.60 0.040 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.87 1.60 0.033 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 22. RY*( 1) C 1 0.82 1.60 0.032 8. BD ( 1) C 5 - N 17 / 67. RY*( 2) C 9 0.82 1.60 0.032 8. BD ( 1) C 5 - N 17 / 89. RY*( 2) C 13 1.27 1.60 0.040 8. BD ( 1) C 5 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 1.08 1.60 0.037 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.76 1.60 0.031 12. BD ( 1) C 9 - N 17 / 45. RY*( 2) C 5 0.52 1.60 0.026 12. BD ( 1) C 9 - N 17 / 88. RY*( 1) C 13 1.05 1.60 0.037 12. BD ( 1) C 9 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 23. RY*( 2) C 1 1.26 1.60 0.040 16. BD ( 1) C 13 - N 17 / 45. RY*( 2) C 5 1.25 1.60 0.040 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.08 1.60 0.037 16. BD ( 1) C 13 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 17. CR ( 1) C 1 /117. RY*( 8) N 17 0.59 11.08 0.072 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 18. CR ( 1) C 5 /118. RY*( 9) N 17 0.56 11.08 0.070 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 19. CR ( 1) C 9 /117. RY*( 8) N 17 0.53 11.08 0.068 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 20. CR ( 1) C 13 /116. RY*( 7) N 17 0.76 11.08 0.082 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71140 131(v) 2. BD ( 1) C 1 - H 3 1.99119 -0.71140 135(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71140 127(v) 4. BD ( 1) C 1 - N 17 1.98453 -0.90678 66(v),44(v),125(v),128(v) 133(v),88(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71140 131(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71140 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71140 135(v) 8. BD ( 1) C 5 - N 17 1.98453 -0.90679 89(v),129(v),132(v),122(v) 67(v),22(v),135(g),123(g) 131(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71140 123(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71140 127(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71140 135(v) 12. BD ( 1) C 9 - N 17 1.98453 -0.90680 22(v),134(v),124(v),120(v) 88(v),44(v),123(g),127(g) 135(g),45(v) 13. BD ( 1) C 13 - H 14 1.99119 -0.71140 127(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71140 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71140 131(v) 16. BD ( 1) C 13 - N 17 1.98453 -0.90678 23(v),45(v),67(v),130(v) 121(v),126(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29153 117(v),32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29153 118(v),54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29153 76(v),80(v),84(v),117(v) 20. CR ( 1) C 13 1.99946 -10.29153 116(v),98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47990 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69097 23. RY*( 2) C 1 0.00304 0.69100 24. RY*( 3) C 1 0.00145 0.91447 25. RY*( 4) C 1 0.00027 0.83220 26. RY*( 5) C 1 0.00002 2.11233 27. RY*( 6) C 1 0.00001 1.90954 28. RY*( 7) C 1 0.00001 2.12079 29. RY*( 8) C 1 0.00001 1.87296 30. RY*( 9) C 1 0.00001 2.12961 31. RY*( 10) C 1 0.00000 3.88481 32. RY*( 1) H 2 0.00050 0.46986 33. RY*( 2) H 2 0.00005 2.16032 34. RY*( 3) H 2 0.00006 2.16974 35. RY*( 4) H 2 0.00000 2.77206 36. RY*( 1) H 3 0.00050 0.46985 37. RY*( 2) H 3 0.00005 2.16211 38. RY*( 3) H 3 0.00005 2.16796 39. RY*( 4) H 3 0.00000 2.77206 40. RY*( 1) H 4 0.00050 0.46985 41. RY*( 2) H 4 0.00005 2.16102 42. RY*( 3) H 4 0.00006 2.16905 43. RY*( 4) H 4 0.00000 2.77206 44. RY*( 1) C 5 0.00304 0.69099 45. RY*( 2) C 5 0.00304 0.69101 46. RY*( 3) C 5 0.00145 0.91450 47. RY*( 4) C 5 0.00027 0.83219 48. RY*( 5) C 5 0.00001 2.10443 49. RY*( 6) C 5 0.00001 1.97791 50. RY*( 7) C 5 0.00002 2.06782 51. RY*( 8) C 5 0.00001 1.95103 52. RY*( 9) C 5 0.00001 2.04402 53. RY*( 10) C 5 0.00000 3.88480 54. RY*( 1) H 6 0.00050 0.46986 55. RY*( 2) H 6 0.00005 2.16696 56. RY*( 3) H 6 0.00005 2.16310 57. RY*( 4) H 6 0.00000 2.77204 58. RY*( 1) H 7 0.00050 0.46985 59. RY*( 2) H 7 0.00005 2.16352 60. RY*( 3) H 7 0.00005 2.16654 61. RY*( 4) H 7 0.00000 2.77204 62. RY*( 1) H 8 0.00050 0.46986 63. RY*( 2) H 8 0.00006 2.17026 64. RY*( 3) H 8 0.00005 2.15982 65. RY*( 4) H 8 0.00000 2.77204 66. RY*( 1) C 9 0.00304 0.69097 67. RY*( 2) C 9 0.00304 0.69101 68. RY*( 3) C 9 0.00145 0.91447 69. RY*( 4) C 9 0.00027 0.83221 70. RY*( 5) C 9 0.00001 2.11644 71. RY*( 6) C 9 0.00001 1.92506 72. RY*( 7) C 9 0.00001 2.11512 73. RY*( 8) C 9 0.00001 1.89456 74. RY*( 9) C 9 0.00001 2.09404 75. RY*( 10) C 9 0.00000 3.88480 76. RY*( 1) H 10 0.00050 0.46986 77. RY*( 2) H 10 0.00005 2.16118 78. RY*( 3) H 10 0.00006 2.16888 79. RY*( 4) H 10 0.00000 2.77206 80. RY*( 1) H 11 0.00050 0.46986 81. RY*( 2) H 11 0.00005 2.16659 82. RY*( 3) H 11 0.00005 2.16347 83. RY*( 4) H 11 0.00000 2.77205 84. RY*( 1) H 12 0.00050 0.46985 85. RY*( 2) H 12 0.00005 2.16140 86. RY*( 3) H 12 0.00006 2.16865 87. RY*( 4) H 12 0.00000 2.77205 88. RY*( 1) C 13 0.00304 0.69100 89. RY*( 2) C 13 0.00304 0.69102 90. RY*( 3) C 13 0.00145 0.91452 91. RY*( 4) C 13 0.00027 0.83216 92. RY*( 5) C 13 0.00001 2.20155 93. RY*( 6) C 13 0.00001 1.87647 94. RY*( 7) C 13 0.00001 2.02112 95. RY*( 8) C 13 0.00001 2.02326 96. RY*( 9) C 13 0.00002 2.02278 97. RY*( 10) C 13 0.00000 3.88483 98. RY*( 1) H 14 0.00050 0.46985 99. RY*( 2) H 14 0.00006 2.17027 100. RY*( 3) H 14 0.00005 2.15980 101. RY*( 4) H 14 0.00000 2.77205 102. RY*( 1) H 15 0.00050 0.46986 103. RY*( 2) H 15 0.00006 2.17007 104. RY*( 3) H 15 0.00005 2.16000 105. RY*( 4) H 15 0.00000 2.77205 106. RY*( 1) H 16 0.00050 0.46986 107. RY*( 2) H 16 0.00006 2.16846 108. RY*( 3) H 16 0.00005 2.16161 109. RY*( 4) H 16 0.00000 2.77204 110. RY*( 1) N 17 0.00070 1.71271 111. RY*( 2) N 17 0.00070 1.71270 112. RY*( 3) N 17 0.00062 1.57245 113. RY*( 4) N 17 0.00058 2.12398 114. RY*( 5) N 17 0.00058 2.12406 115. RY*( 6) N 17 0.00058 2.12399 116. RY*( 7) N 17 0.00022 0.79024 117. RY*( 8) N 17 0.00022 0.79015 118. RY*( 9) N 17 0.00022 0.79017 119. RY*( 10) N 17 0.00000 3.84402 120. BD*( 1) C 1 - H 2 0.00458 0.27779 121. BD*( 1) C 1 - H 3 0.00458 0.27780 122. BD*( 1) C 1 - H 4 0.00458 0.27779 123. BD*( 1) C 1 - N 17 0.01803 0.06145 124. BD*( 1) C 5 - H 6 0.00458 0.27778 125. BD*( 1) C 5 - H 7 0.00458 0.27779 126. BD*( 1) C 5 - H 8 0.00458 0.27779 127. BD*( 1) C 5 - N 17 0.01803 0.06146 128. BD*( 1) C 9 - H 10 0.00458 0.27779 129. BD*( 1) C 9 - H 11 0.00458 0.27779 130. BD*( 1) C 9 - H 12 0.00458 0.27779 131. BD*( 1) C 9 - N 17 0.01803 0.06146 132. BD*( 1) C 13 - H 14 0.00458 0.27780 133. BD*( 1) C 13 - H 15 0.00458 0.27779 134. BD*( 1) C 13 - H 16 0.00458 0.27778 135. BD*( 1) C 13 - N 17 0.01803 0.06145 ------------------------------- Total Lewis 41.82967 ( 99.5945%) Valence non-Lewis 0.12711 ( 0.3026%) Rydberg non-Lewis 0.04322 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)|JO41 6|10-May-2018|0||# opt freq b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ultrafine||JOCD_NCH34_FREQ||1,1|C,0.4413064768,1.222442 5375,-1.2317450038|H,0.0721647676,2.2481896022,-1.2224271139|H,1.53143 73303,1.2174288981,-1.221801932|H,0.0731959204,0.7007774411,-2.1154147 806|C,0.4411526085,1.2225328135,1.2333406837|H,0.0725968792,2.24849328 17,1.2235518412|H,0.0723645766,0.7013549631,2.1170197905|H,1.531285304 ,1.2169023292,1.223841899|C,0.4413457182,-0.9123611767,0.0009069606|H, 0.0728524391,-1.4168704822,0.8943261449|H,0.0726461959,-1.4171390561,- 0.8922785846|H,1.531485481,-0.9012369121,0.0007787457|C,-1.571448408,0 .510740045,0.0007213749|H,-1.9242950172,-0.0048530825,-0.8926865397|H, -1.9243103624,-0.005234759,0.8938994946|H,-1.9244247483,1.5422109357,0 .0009474953|N,-0.0618957517,0.5108300816,0.0007979941||Version=EM64W-G 09RevD.01|State=1-A|HF=-214.1812719|RMSD=5.165e-009|RMSF=2.156e-005|Di pole=0.0000047,0.0000117,0.0000039|Quadrupole=-0.0000719,0.0001082,-0. 0000363,-0.0000317,-0.0000351,0.0000079|PG=C01 [X(C4H12N1)]||@ THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 4 minutes 31.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 11:56:51 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jo416\Year 2\3rdyearlab\JOCD_NCH34_FREQ.chk" --------------- JOCD_NCH34_FREQ --------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4413064768,1.2224425375,-1.2317450038 H,0,0.0721647676,2.2481896022,-1.2224271139 H,0,1.5314373303,1.2174288981,-1.221801932 H,0,0.0731959204,0.7007774411,-2.1154147806 C,0,0.4411526085,1.2225328135,1.2333406837 H,0,0.0725968792,2.2484932817,1.2235518412 H,0,0.0723645766,0.7013549631,2.1170197905 H,0,1.531285304,1.2169023292,1.223841899 C,0,0.4413457182,-0.9123611767,0.0009069606 H,0,0.0728524391,-1.4168704822,0.8943261449 H,0,0.0726461959,-1.4171390561,-0.8922785846 H,0,1.531485481,-0.9012369121,0.0007787457 C,0,-1.571448408,0.510740045,0.0007213749 H,0,-1.9242950172,-0.0048530825,-0.8926865397 H,0,-1.9243103624,-0.005234759,0.8938994946 H,0,-1.9244247483,1.5422109357,0.0009474953 N,0,-0.0618957517,0.5108300816,0.0007979941 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0902 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.5096 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0902 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0902 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.5095 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0902 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0902 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(9,17) 1.5095 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.0902 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0902 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0902 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.5096 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.0497 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.0488 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 108.8862 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.0495 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 108.8875 calculate D2E/DX2 analytically ! ! A6 A(4,1,17) 108.8864 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 110.0483 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 110.0493 calculate D2E/DX2 analytically ! ! A9 A(6,5,17) 108.8868 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 110.0509 calculate D2E/DX2 analytically ! ! A11 A(7,5,17) 108.8875 calculate D2E/DX2 analytically ! ! A12 A(8,5,17) 108.8855 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 110.0494 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 110.0481 calculate D2E/DX2 analytically ! ! A15 A(10,9,17) 108.8853 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 110.048 calculate D2E/DX2 analytically ! ! A17 A(11,9,17) 108.8884 calculate D2E/DX2 analytically ! ! A18 A(12,9,17) 108.889 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 110.0481 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 110.0501 calculate D2E/DX2 analytically ! ! A21 A(14,13,17) 108.8884 calculate D2E/DX2 analytically ! ! A22 A(15,13,16) 110.0494 calculate D2E/DX2 analytically ! ! A23 A(15,13,17) 108.8843 calculate D2E/DX2 analytically ! ! A24 A(16,13,17) 108.8879 calculate D2E/DX2 analytically ! ! A25 A(1,17,5) 109.4708 calculate D2E/DX2 analytically ! ! A26 A(1,17,9) 109.4734 calculate D2E/DX2 analytically ! ! A27 A(1,17,13) 109.4711 calculate D2E/DX2 analytically ! ! A28 A(5,17,9) 109.4718 calculate D2E/DX2 analytically ! ! A29 A(5,17,13) 109.47 calculate D2E/DX2 analytically ! ! A30 A(9,17,13) 109.4702 calculate D2E/DX2 analytically ! ! D1 D(2,1,17,5) -60.0291 calculate D2E/DX2 analytically ! ! D2 D(2,1,17,9) 179.9691 calculate D2E/DX2 analytically ! ! D3 D(2,1,17,13) 59.9691 calculate D2E/DX2 analytically ! ! D4 D(3,1,17,5) 59.9715 calculate D2E/DX2 analytically ! ! D5 D(3,1,17,9) -60.0303 calculate D2E/DX2 analytically ! ! D6 D(3,1,17,13) 179.9697 calculate D2E/DX2 analytically ! ! D7 D(4,1,17,5) 179.972 calculate D2E/DX2 analytically ! ! D8 D(4,1,17,9) 59.9702 calculate D2E/DX2 analytically ! ! D9 D(4,1,17,13) -60.0298 calculate D2E/DX2 analytically ! ! D10 D(6,5,17,1) 59.9895 calculate D2E/DX2 analytically ! ! D11 D(6,5,17,9) 179.9923 calculate D2E/DX2 analytically ! ! D12 D(6,5,17,13) -60.0093 calculate D2E/DX2 analytically ! ! D13 D(7,5,17,1) 179.9887 calculate D2E/DX2 analytically ! ! D14 D(7,5,17,9) -60.0085 calculate D2E/DX2 analytically ! ! D15 D(7,5,17,13) 59.9899 calculate D2E/DX2 analytically ! ! D16 D(8,5,17,1) -60.0098 calculate D2E/DX2 analytically ! ! D17 D(8,5,17,9) 59.993 calculate D2E/DX2 analytically ! ! D18 D(8,5,17,13) 179.9914 calculate D2E/DX2 analytically ! ! D19 D(10,9,17,1) 179.9884 calculate D2E/DX2 analytically ! ! D20 D(10,9,17,5) 59.9871 calculate D2E/DX2 analytically ! ! D21 D(10,9,17,13) -60.0111 calculate D2E/DX2 analytically ! ! D22 D(11,9,17,1) -60.0113 calculate D2E/DX2 analytically ! ! D23 D(11,9,17,5) 179.9874 calculate D2E/DX2 analytically ! ! D24 D(11,9,17,13) 59.9892 calculate D2E/DX2 analytically ! ! D25 D(12,9,17,1) 59.9893 calculate D2E/DX2 analytically ! ! D26 D(12,9,17,5) -60.0119 calculate D2E/DX2 analytically ! ! D27 D(12,9,17,13) 179.9898 calculate D2E/DX2 analytically ! ! D28 D(14,13,17,1) 59.9876 calculate D2E/DX2 analytically ! ! D29 D(14,13,17,5) 179.9863 calculate D2E/DX2 analytically ! ! D30 D(14,13,17,9) -60.0143 calculate D2E/DX2 analytically ! ! D31 D(15,13,17,1) 179.9857 calculate D2E/DX2 analytically ! ! D32 D(15,13,17,5) -60.0156 calculate D2E/DX2 analytically ! ! D33 D(15,13,17,9) 59.9838 calculate D2E/DX2 analytically ! ! D34 D(16,13,17,1) -60.015 calculate D2E/DX2 analytically ! ! D35 D(16,13,17,5) 59.9837 calculate D2E/DX2 analytically ! ! D36 D(16,13,17,9) 179.9831 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.441306 1.222443 -1.231745 2 1 0 0.072165 2.248190 -1.222427 3 1 0 1.531437 1.217429 -1.221802 4 1 0 0.073196 0.700777 -2.115415 5 6 0 0.441153 1.222533 1.233341 6 1 0 0.072597 2.248493 1.223552 7 1 0 0.072365 0.701355 2.117020 8 1 0 1.531285 1.216902 1.223842 9 6 0 0.441346 -0.912361 0.000907 10 1 0 0.072852 -1.416870 0.894326 11 1 0 0.072646 -1.417139 -0.892279 12 1 0 1.531485 -0.901237 0.000779 13 6 0 -1.571448 0.510740 0.000721 14 1 0 -1.924295 -0.004853 -0.892687 15 1 0 -1.924310 -0.005235 0.893899 16 1 0 -1.924425 1.542211 0.000947 17 7 0 -0.061896 0.510830 0.000798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090188 0.000000 3 H 1.090188 1.786601 0.000000 4 H 1.090189 1.786592 1.786600 0.000000 5 C 2.465086 2.686805 2.686349 3.409074 0.000000 6 H 2.686486 2.445979 3.028377 3.680234 1.090194 7 H 3.409087 3.680299 3.680076 4.232435 1.090193 8 H 2.686632 3.029326 2.445644 3.680088 1.090189 9 C 2.465120 3.409094 2.686880 2.686367 2.465089 10 H 3.409092 4.232412 3.680353 3.680078 2.686452 11 H 2.686734 3.680167 3.029456 2.445738 3.409094 12 H 2.686563 3.680317 2.446109 3.028421 2.686714 13 C 2.465091 2.686315 3.409087 2.686820 2.465068 14 H 2.686501 3.028330 3.680269 2.446007 3.409078 15 H 3.409061 3.680037 4.232410 3.680279 2.686643 16 H 2.686720 2.445694 3.680161 3.029437 2.686437 17 N 1.509559 2.129007 2.129024 2.129011 1.509550 6 7 8 9 10 6 H 0.000000 7 H 1.786595 0.000000 8 H 1.786603 1.786618 0.000000 9 C 3.409082 2.686663 2.686504 0.000000 10 H 3.680120 2.445784 3.028591 1.090190 0.000000 11 H 4.232446 3.680203 3.680186 1.090193 1.786605 12 H 3.680262 3.029160 2.445894 1.090197 1.786593 13 C 2.686631 2.686480 3.409053 2.465067 2.686622 14 H 3.680165 3.680178 4.232424 2.686696 3.029159 15 H 3.029125 2.445813 3.680166 2.686381 2.445685 16 H 2.445750 3.028526 3.680113 3.409075 3.680136 17 N 2.129011 2.129019 2.128990 1.509545 2.128985 11 12 13 14 15 11 H 0.000000 12 H 1.786594 0.000000 13 C 2.686487 3.409088 0.000000 14 H 2.445879 3.680245 1.090190 0.000000 15 H 3.028488 3.680083 1.090187 1.786586 0.000000 16 H 3.680203 4.232464 1.090195 1.786614 1.786603 17 N 2.129026 2.129037 1.509553 2.129031 2.128977 16 17 16 H 0.000000 17 N 2.129028 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 -1.229313 0.875672 -0.027946 2 1 0 -2.064262 0.299120 -0.426642 3 1 0 -1.452445 1.203229 0.987646 4 1 0 -1.033370 1.738776 -0.664475 5 6 0 -0.256866 -1.199954 0.879122 6 1 0 -1.099668 -1.760334 0.473925 7 1 0 0.636018 -1.825336 0.892366 8 1 0 -0.487117 -0.855753 1.887596 9 6 0 1.165504 0.786251 0.549698 10 1 0 2.047266 0.145353 0.565833 11 1 0 1.342721 1.649684 -0.091860 12 1 0 0.923970 1.115121 1.560656 13 6 0 0.320668 -0.461972 -1.400878 14 1 0 0.504099 0.411306 -2.027179 15 1 0 1.209265 -1.092788 -1.369661 16 1 0 -0.526418 -1.028463 -1.788251 17 7 0 -0.000001 0.000014 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168661 4.6167856 4.6167575 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 213.0769826939 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: "\\icnas1.cc.ic.ac.uk\jo416\Year 2\3rdyearlab\JOCD_NCH34_FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=43473790. 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) = -214.181271853 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=43405177. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.43D-15 1.85D-09 XBig12= 2.57D+01 1.82D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.43D-15 1.85D-09 XBig12= 7.43D-01 2.06D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 9.51D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 2.74D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 6.14D-06. 7 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.42D-13 1.28D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 1.91D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 265 with 54 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19636 -0.92552 -0.92552 -0.92552 -0.80744 Alpha occ. eigenvalues -- -0.69892 -0.69892 -0.69892 -0.62246 -0.62245 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57933 -0.57932 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13304 -0.06867 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02633 -0.02633 -0.02633 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00428 -0.00428 -0.00428 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29164 0.29164 0.29164 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37126 0.44842 0.44842 0.44843 Alpha virt. eigenvalues -- 0.54823 0.54823 0.54824 0.62479 0.62479 Alpha virt. eigenvalues -- 0.62480 0.67850 0.67851 0.67851 0.67961 Alpha virt. eigenvalues -- 0.73001 0.73118 0.73119 0.73119 0.73827 Alpha virt. eigenvalues -- 0.73827 0.77914 0.77915 0.77915 1.03591 Alpha virt. eigenvalues -- 1.03591 1.27486 1.27488 1.27489 1.30282 Alpha virt. eigenvalues -- 1.30282 1.30282 1.58812 1.61869 1.61870 Alpha virt. eigenvalues -- 1.61871 1.63903 1.63904 1.69269 1.69270 Alpha virt. eigenvalues -- 1.69271 1.82224 1.82224 1.82225 1.83658 Alpha virt. eigenvalues -- 1.86848 1.86848 1.86850 1.90596 1.91314 Alpha virt. eigenvalues -- 1.91315 1.91315 1.92355 1.92355 2.10499 Alpha virt. eigenvalues -- 2.10500 2.10501 2.21819 2.21819 2.21820 Alpha virt. eigenvalues -- 2.40715 2.40716 2.44136 2.44137 2.44138 Alpha virt. eigenvalues -- 2.47225 2.47832 2.47833 2.47834 2.66402 Alpha virt. eigenvalues -- 2.66402 2.66403 2.71254 2.71255 2.75260 Alpha virt. eigenvalues -- 2.75261 2.75261 2.95976 3.03756 3.03756 Alpha virt. eigenvalues -- 3.03757 3.20519 3.20520 3.20520 3.23321 Alpha virt. eigenvalues -- 3.23321 3.23322 3.32439 3.32439 3.96305 Alpha virt. eigenvalues -- 4.31121 4.33171 4.33171 4.33172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928673 0.390116 0.390116 0.390115 -0.045911 -0.002986 2 H 0.390116 0.499901 -0.023035 -0.023036 -0.002989 0.003154 3 H 0.390116 -0.023035 0.499897 -0.023035 -0.002988 -0.000389 4 H 0.390115 -0.023036 -0.023035 0.499902 0.003861 0.000010 5 C -0.045911 -0.002989 -0.002988 0.003861 4.928709 0.390114 6 H -0.002986 0.003154 -0.000389 0.000010 0.390114 0.499896 7 H 0.003860 0.000010 0.000011 -0.000192 0.390115 -0.023035 8 H -0.002991 -0.000388 0.003157 0.000010 0.390115 -0.023034 9 C -0.045902 0.003860 -0.002988 -0.002987 -0.045910 0.003861 10 H 0.003860 -0.000192 0.000010 0.000011 -0.002988 0.000010 11 H -0.002990 0.000010 -0.000388 0.003156 0.003860 -0.000192 12 H -0.002985 0.000010 0.003153 -0.000389 -0.002989 0.000010 13 C -0.045906 -0.002988 0.003860 -0.002988 -0.045908 -0.002990 14 H -0.002986 -0.000389 0.000010 0.003154 0.003861 0.000010 15 H 0.003861 0.000011 -0.000192 0.000010 -0.002990 -0.000388 16 H -0.002991 0.003156 0.000010 -0.000388 -0.002987 0.003155 17 N 0.240645 -0.028836 -0.028836 -0.028837 0.240654 -0.028836 7 8 9 10 11 12 1 C 0.003860 -0.002991 -0.045902 0.003860 -0.002990 -0.002985 2 H 0.000010 -0.000388 0.003860 -0.000192 0.000010 0.000010 3 H 0.000011 0.003157 -0.002988 0.000010 -0.000388 0.003153 4 H -0.000192 0.000010 -0.002987 0.000011 0.003156 -0.000389 5 C 0.390115 0.390115 -0.045910 -0.002988 0.003860 -0.002989 6 H -0.023035 -0.023034 0.003861 0.000010 -0.000192 0.000010 7 H 0.499892 -0.023033 -0.002990 0.003155 0.000010 -0.000388 8 H -0.023033 0.499893 -0.002987 -0.000389 0.000010 0.003155 9 C -0.002990 -0.002987 4.928671 0.390116 0.390115 0.390115 10 H 0.003155 -0.000389 0.390116 0.499906 -0.023035 -0.023036 11 H 0.000010 0.000010 0.390115 -0.023035 0.499900 -0.023037 12 H -0.000388 0.003155 0.390115 -0.023036 -0.023037 0.499901 13 C -0.002987 0.003861 -0.045908 -0.002990 -0.002987 0.003860 14 H 0.000010 -0.000192 -0.002989 -0.000388 0.003155 0.000010 15 H 0.003155 0.000010 -0.002988 0.003156 -0.000389 0.000010 16 H -0.000389 0.000010 0.003860 0.000010 0.000010 -0.000192 17 N -0.028837 -0.028839 0.240649 -0.028838 -0.028836 -0.028835 13 14 15 16 17 1 C -0.045906 -0.002986 0.003861 -0.002991 0.240645 2 H -0.002988 -0.000389 0.000011 0.003156 -0.028836 3 H 0.003860 0.000010 -0.000192 0.000010 -0.028836 4 H -0.002988 0.003154 0.000010 -0.000388 -0.028837 5 C -0.045908 0.003861 -0.002990 -0.002987 0.240654 6 H -0.002990 0.000010 -0.000388 0.003155 -0.028836 7 H -0.002987 0.000010 0.003155 -0.000389 -0.028837 8 H 0.003861 -0.000192 0.000010 0.000010 -0.028839 9 C -0.045908 -0.002989 -0.002988 0.003860 0.240649 10 H -0.002990 -0.000388 0.003156 0.000010 -0.028838 11 H -0.002987 0.003155 -0.000389 0.000010 -0.028836 12 H 0.003860 0.000010 0.000010 -0.000192 -0.028835 13 C 4.928679 0.390115 0.390115 0.390115 0.240652 14 H 0.390115 0.499897 -0.023037 -0.023034 -0.028836 15 H 0.390115 -0.023037 0.499909 -0.023035 -0.028839 16 H 0.390115 -0.023034 -0.023035 0.499898 -0.028835 17 N 0.240652 -0.028836 -0.028839 -0.028835 6.780517 Mulliken charges: 1 1 C -0.195600 2 H 0.181624 3 H 0.181626 4 H 0.181625 5 C -0.195631 6 H 0.181630 7 H 0.181631 8 H 0.181630 9 C -0.195600 10 H 0.181621 11 H 0.181627 12 H 0.181626 13 C -0.195606 14 H 0.181629 15 H 0.181621 16 H 0.181625 17 N -0.397076 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349275 5 C 0.349260 9 C 0.349273 13 C 0.349269 17 N -0.397076 APT charges: 1 1 C 0.190899 2 H 0.049956 3 H 0.049957 4 H 0.049954 5 C 0.190907 6 H 0.049959 7 H 0.049961 8 H 0.049961 9 C 0.190884 10 H 0.049955 11 H 0.049953 12 H 0.049958 13 C 0.190869 14 H 0.049957 15 H 0.049951 16 H 0.049954 17 N -0.363036 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340767 5 C 0.340787 9 C 0.340751 13 C 0.340731 17 N -0.363036 Electronic spatial extent (au): = 447.1679 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= -25.8372 YY= -25.8373 ZZ= -25.8374 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= 0.0000 ZZ= -0.0001 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0961 YYY= -0.2486 ZZZ= -0.7082 XYY= -0.1947 XXY= 0.8432 XXZ= 0.2302 XZZ= 0.2905 YZZ= -0.5941 YYZ= 0.4781 XYZ= 0.3764 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.5039 YYYY= -177.8693 ZZZZ= -171.8513 XXXY= -1.5640 XXXZ= 3.5718 YYYX= 0.6368 YYYZ= -4.6976 ZZZX= -3.5778 ZZZY= 2.4284 XXYY= -54.7879 XXZZ= -60.8045 YYZZ= -56.4320 XXYZ= 2.2695 YYXZ= 0.0065 ZZXY= 0.9281 N-N= 2.130769826939D+02 E-N=-9.116144269935D+02 KE= 2.120109096168D+02 Exact polarizability: 47.618 0.000 47.618 0.000 0.000 47.618 Approx polarizability: 63.544 0.000 63.544 0.000 0.000 63.544 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: JOCD_NCH34_FREQ Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29167 2 C 1 S Val( 2S) 1.11523 -0.47642 3 C 1 S Ryd( 3S) 0.00132 1.10844 4 C 1 S Ryd( 4S) 0.00001 4.13152 5 C 1 px Val( 2p) 0.95017 -0.27534 6 C 1 px Ryd( 3p) 0.00319 0.44050 7 C 1 py Val( 2p) 1.11646 -0.28823 8 C 1 py Ryd( 3p) 0.00313 0.48202 9 C 1 pz Val( 2p) 1.28757 -0.30150 10 C 1 pz Ryd( 3p) 0.00307 0.52473 11 C 1 dxy Ryd( 3d) 0.00128 2.15728 12 C 1 dxz Ryd( 3d) 0.00039 1.98943 13 C 1 dyz Ryd( 3d) 0.00075 2.21307 14 C 1 dx2y2 Ryd( 3d) 0.00045 1.98263 15 C 1 dz2 Ryd( 3d) 0.00089 2.16100 16 H 2 S Val( 1S) 0.72994 -0.09194 17 H 2 S Ryd( 2S) 0.00050 0.47457 18 H 2 px Ryd( 2p) 0.00030 2.53111 19 H 2 py Ryd( 2p) 0.00011 2.31306 20 H 2 pz Ryd( 2p) 0.00010 2.25826 21 H 3 S Val( 1S) 0.72994 -0.09193 22 H 3 S Ryd( 2S) 0.00050 0.47457 23 H 3 px Ryd( 2p) 0.00008 2.15299 24 H 3 py Ryd( 2p) 0.00010 2.21084 25 H 3 pz Ryd( 2p) 0.00032 2.73860 26 H 4 S Val( 1S) 0.72994 -0.09194 27 H 4 S Ryd( 2S) 0.00050 0.47457 28 H 4 px Ryd( 2p) 0.00005 2.13232 29 H 4 py Ryd( 2p) 0.00029 2.57580 30 H 4 pz Ryd( 2p) 0.00016 2.39432 31 C 5 S Cor( 1S) 1.99947 -10.29168 32 C 5 S Val( 2S) 1.11523 -0.47642 33 C 5 S Ryd( 3S) 0.00132 1.10845 34 C 5 S Ryd( 4S) 0.00001 4.13152 35 C 5 px Val( 2p) 1.27301 -0.30037 36 C 5 px Ryd( 3p) 0.00307 0.52109 37 C 5 py Val( 2p) 0.96610 -0.27658 38 C 5 py Ryd( 3p) 0.00319 0.44449 39 C 5 pz Val( 2p) 1.11510 -0.28813 40 C 5 pz Ryd( 3p) 0.00313 0.48168 41 C 5 dxy Ryd( 3d) 0.00090 2.27451 42 C 5 dxz Ryd( 3d) 0.00042 1.99306 43 C 5 dyz Ryd( 3d) 0.00114 2.08233 44 C 5 dx2y2 Ryd( 3d) 0.00059 1.95942 45 C 5 dz2 Ryd( 3d) 0.00072 2.19409 46 H 6 S Val( 1S) 0.72994 -0.09194 47 H 6 S Ryd( 2S) 0.00050 0.47457 48 H 6 px Ryd( 2p) 0.00025 2.56596 49 H 6 py Ryd( 2p) 0.00018 2.31231 50 H 6 pz Ryd( 2p) 0.00007 2.22415 51 H 7 S Val( 1S) 0.72994 -0.09194 52 H 7 S Ryd( 2S) 0.00050 0.47457 53 H 7 px Ryd( 2p) 0.00024 2.60152 54 H 7 py Ryd( 2p) 0.00020 2.35703 55 H 7 pz Ryd( 2p) 0.00006 2.14387 56 H 8 S Val( 1S) 0.72994 -0.09194 57 H 8 S Ryd( 2S) 0.00050 0.47458 58 H 8 px Ryd( 2p) 0.00007 2.19887 59 H 8 py Ryd( 2p) 0.00006 2.17421 60 H 8 pz Ryd( 2p) 0.00037 2.72935 61 C 9 S Cor( 1S) 1.99947 -10.29168 62 C 9 S Val( 2S) 1.11523 -0.47642 63 C 9 S Ryd( 3S) 0.00132 1.10844 64 C 9 S Ryd( 4S) 0.00001 4.13153 65 C 9 px Val( 2p) 0.98429 -0.27799 66 C 9 px Ryd( 3p) 0.00318 0.44901 67 C 9 py Val( 2p) 1.14967 -0.29080 68 C 9 py Ryd( 3p) 0.00312 0.49031 69 C 9 pz Val( 2p) 1.22026 -0.29628 70 C 9 pz Ryd( 3p) 0.00309 0.50794 71 C 9 dxy Ryd( 3d) 0.00117 2.19350 72 C 9 dxz Ryd( 3d) 0.00054 1.94606 73 C 9 dyz Ryd( 3d) 0.00081 2.19271 74 C 9 dx2y2 Ryd( 3d) 0.00046 1.98664 75 C 9 dz2 Ryd( 3d) 0.00079 2.18449 76 H 10 S Val( 1S) 0.72994 -0.09194 77 H 10 S Ryd( 2S) 0.00050 0.47458 78 H 10 px Ryd( 2p) 0.00032 2.58079 79 H 10 py Ryd( 2p) 0.00013 2.36145 80 H 10 pz Ryd( 2p) 0.00006 2.16019 81 H 11 S Val( 1S) 0.72994 -0.09194 82 H 11 S Ryd( 2S) 0.00050 0.47457 83 H 11 px Ryd( 2p) 0.00007 2.14624 84 H 11 py Ryd( 2p) 0.00029 2.57910 85 H 11 pz Ryd( 2p) 0.00014 2.37709 86 H 12 S Val( 1S) 0.72993 -0.09194 87 H 12 S Ryd( 2S) 0.00050 0.47456 88 H 12 px Ryd( 2p) 0.00005 2.14750 89 H 12 py Ryd( 2p) 0.00010 2.21572 90 H 12 pz Ryd( 2p) 0.00035 2.73920 91 C 13 S Cor( 1S) 1.99947 -10.29168 92 C 13 S Val( 2S) 1.11523 -0.47642 93 C 13 S Ryd( 3S) 0.00132 1.10846 94 C 13 S Ryd( 4S) 0.00001 4.13152 95 C 13 px Val( 2p) 1.26477 -0.29973 96 C 13 px Ryd( 3p) 0.00308 0.51904 97 C 13 py Val( 2p) 1.24006 -0.29782 98 C 13 py Ryd( 3p) 0.00309 0.51288 99 C 13 pz Val( 2p) 0.84937 -0.26752 100 C 13 pz Ryd( 3p) 0.00323 0.41535 101 C 13 dxy Ryd( 3d) 0.00089 2.29772 102 C 13 dxz Ryd( 3d) 0.00045 1.96150 103 C 13 dyz Ryd( 3d) 0.00088 2.15259 104 C 13 dx2y2 Ryd( 3d) 0.00044 2.02242 105 C 13 dz2 Ryd( 3d) 0.00110 2.06919 106 H 14 S Val( 1S) 0.72994 -0.09193 107 H 14 S Ryd( 2S) 0.00050 0.47456 108 H 14 px Ryd( 2p) 0.00007 2.18690 109 H 14 py Ryd( 2p) 0.00022 2.57245 110 H 14 pz Ryd( 2p) 0.00021 2.34309 111 H 15 S Val( 1S) 0.72994 -0.09194 112 H 15 S Ryd( 2S) 0.00050 0.47458 113 H 15 px Ryd( 2p) 0.00027 2.61035 114 H 15 py Ryd( 2p) 0.00018 2.39056 115 H 15 pz Ryd( 2p) 0.00005 2.10153 116 H 16 S Val( 1S) 0.72994 -0.09194 117 H 16 S Ryd( 2S) 0.00050 0.47458 118 H 16 px Ryd( 2p) 0.00022 2.55508 119 H 16 py Ryd( 2p) 0.00015 2.34723 120 H 16 pz Ryd( 2p) 0.00013 2.20011 121 N 17 S Cor( 1S) 1.99950 -14.47976 122 N 17 S Val( 2S) 1.25390 -0.81913 123 N 17 S Ryd( 3S) 0.00062 1.57275 124 N 17 S Ryd( 4S) 0.00000 3.84402 125 N 17 px Val( 2p) 1.34526 -0.49704 126 N 17 px Ryd( 3p) 0.00024 0.77527 127 N 17 py Val( 2p) 1.34526 -0.49704 128 N 17 py Ryd( 3p) 0.00024 0.77527 129 N 17 pz Val( 2p) 1.34526 -0.49704 130 N 17 pz Ryd( 3p) 0.00024 0.77526 131 N 17 dxy Ryd( 3d) 0.00103 2.10547 132 N 17 dxz Ryd( 3d) 0.00080 1.83607 133 N 17 dyz Ryd( 3d) 0.00097 2.03187 134 N 17 dx2y2 Ryd( 3d) 0.00081 1.85206 135 N 17 dz2 Ryd( 3d) 0.00096 2.02353 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48340 1.99947 4.46944 0.01449 6.48340 H 2 0.26906 0.00000 0.72994 0.00100 0.73094 H 3 0.26906 0.00000 0.72994 0.00100 0.73094 H 4 0.26906 0.00000 0.72994 0.00100 0.73094 C 5 -0.48341 1.99947 4.46945 0.01449 6.48341 H 6 0.26906 0.00000 0.72994 0.00100 0.73094 H 7 0.26906 0.00000 0.72994 0.00100 0.73094 H 8 0.26906 0.00000 0.72994 0.00100 0.73094 C 9 -0.48340 1.99947 4.46944 0.01449 6.48340 H 10 0.26906 0.00000 0.72994 0.00100 0.73094 H 11 0.26906 0.00000 0.72994 0.00100 0.73094 H 12 0.26906 0.00000 0.72993 0.00100 0.73094 C 13 -0.48340 1.99947 4.46944 0.01449 6.48340 H 14 0.26906 0.00000 0.72994 0.00100 0.73094 H 15 0.26905 0.00000 0.72994 0.00100 0.73095 H 16 0.26906 0.00000 0.72994 0.00100 0.73094 N 17 -0.29510 1.99950 5.28969 0.00591 7.29510 ======================================================================= * Total * 1.00000 9.99736 31.92672 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92672 ( 99.7710% of 32) Natural Minimal Basis 41.92409 ( 99.8193% of 42) Natural Rydberg Basis 0.07591 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82967 0.17033 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83232 ( 99.476% of 32) ================== ============================ Total Lewis 41.82967 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12711 ( 0.303% of 42) Rydberg non-Lewis 0.04322 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17033 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.6465 -0.0103 -0.4662 0.0238 -0.3151 0.0051 0.0172 0.0102 0.0091 0.0019 -0.0063 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0197 0.0089 0.0079 2. (1.99119) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.1624 -0.0189 0.2491 0.0111 0.8039 -0.0147 -0.0006 -0.0044 0.0091 -0.0010 0.0205 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0077 -0.0088 -0.0198 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.1692 -0.0248 0.6728 0.0036 -0.5033 0.0084 0.0087 -0.0066 -0.0176 -0.0096 0.0012 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0005 -0.0193 0.0126 4. (1.98453) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 -0.7235 -0.0307 0.5153 0.0219 -0.0165 -0.0007 0.0332 -0.0011 0.0008 -0.0115 0.0203 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.7051 -0.0001 -0.5023 0.0001 0.0160 0.0000 0.0146 -0.0005 0.0003 -0.0050 0.0089 5. (1.99118) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.6639 0.0072 -0.4295 -0.0136 -0.3307 0.0214 0.0132 0.0139 0.0082 0.0084 -0.0044 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0172 0.0143 0.0055 6. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.7094 -0.0171 -0.4810 -0.0127 0.0004 0.0156 -0.0170 -0.0018 0.0016 0.0101 -0.0112 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0168 0.0155 -0.0027 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.1792 -0.0014 0.2861 -0.0263 0.7878 0.0016 -0.0034 -0.0068 0.0150 -0.0024 0.0153 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0052 -0.0035 -0.0222 8. (1.98453) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 -0.1512 -0.0064 -0.7062 -0.0300 0.5174 0.0220 -0.0095 0.0070 0.0326 0.0212 -0.0004 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.1473 0.0000 0.6883 -0.0001 -0.5042 0.0001 -0.0042 0.0031 0.0143 0.0093 -0.0002 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.6842 0.0085 -0.5161 0.0231 0.0064 0.0096 -0.0199 -0.0011 0.0005 0.0019 -0.0111 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0205 0.0104 -0.0018 10. (1.99118) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.1268 0.0184 0.6741 0.0020 -0.5139 0.0188 0.0019 -0.0022 -0.0195 -0.0112 0.0032 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0067 -0.0191 0.0111 11. (1.99118) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.2045 0.0243 0.2511 0.0095 0.7935 -0.0043 -0.0035 -0.0117 0.0088 0.0006 0.0172 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0016 -0.0086 -0.0213 12. (1.98453) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.6859 -0.0291 -0.4627 -0.0196 -0.3235 -0.0137 0.0283 0.0198 0.0133 0.0114 -0.0122 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.6685 -0.0001 0.4510 -0.0001 0.3153 0.0000 0.0124 0.0087 0.0059 0.0050 -0.0054 13. (1.99119) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.1414 0.0032 0.6963 -0.0205 -0.4794 -0.0163 0.0051 -0.0026 -0.0166 -0.0141 -0.0038 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0045 -0.0159 0.0161 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.6994 -0.0067 -0.4938 0.0006 0.0408 -0.0255 -0.0179 0.0046 -0.0033 0.0069 -0.0111 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0183 0.0136 0.0032 15. (1.99118) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.6739 0.0176 -0.4429 -0.0003 -0.2904 -0.0197 0.0163 0.0085 0.0048 0.0085 -0.0095 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0157 0.0124 0.0114 16. (1.98453) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 0.1887 0.0080 -0.2719 -0.0115 -0.8244 -0.0350 0.0046 0.0139 -0.0200 0.0017 -0.0321 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.1839 0.0000 0.2650 0.0000 0.8035 -0.0001 0.0020 0.0061 -0.0088 0.0007 -0.0141 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 0.0127 0.5507 0.0178 0.7729 -0.0003 -0.0114 0.1138 0.0480 0.0725 0.2783 -0.0290 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 -0.0001 0.0000 -0.0002 -0.0077 0.0005 0.0195 0.0219 0.9488 0.0451 0.2275 -0.2030 -0.0111 -0.0607 24. (0.00145) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 0.0356 -0.4947 -0.0254 0.3523 0.0008 -0.0112 -0.1076 0.0035 -0.0025 0.0372 -0.0657 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0275 0.6326 0.0196 -0.4506 -0.0006 0.0144 -0.1332 0.0043 -0.0030 0.0460 -0.0813 26. (0.00002) RY*( 5) C 1 s( 3.67%)p 0.49( 1.80%)d25.73( 94.52%) 27. (0.00001) RY*( 6) C 1 s( 0.00%)p 1.00( 5.66%)d16.68( 94.34%) 28. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 4.53%)d21.07( 95.47%) 29. (0.00001) RY*( 8) C 1 s( 0.49%)p15.81( 7.68%)d99.99( 91.84%) 30. (0.00001) RY*( 9) C 1 s( 1.47%)p 0.36( 0.52%)d66.53( 98.00%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0395 -0.0178 -0.0158 33. (0.00005) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00006) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0155 0.0176 0.0398 37. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0010 0.0387 -0.0252 41. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00006) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0215 0.9352 -0.0029 -0.1276 0.0023 0.0991 0.2801 -0.1107 0.0654 0.0617 0.0025 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0044 0.0129 0.5615 0.0176 0.7651 0.0434 0.0834 0.0494 -0.0886 -0.2823 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 0.0074 -0.1034 0.0348 -0.4828 -0.0255 0.3538 0.0308 -0.0226 -0.1054 -0.0687 0.0011 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0057 0.1322 -0.0269 0.6175 0.0197 -0.4525 0.0382 -0.0279 -0.1305 -0.0850 0.0014 48. (0.00001) RY*( 5) C 5 s( 0.28%)p28.97( 8.25%)d99.99( 91.47%) 49. (0.00001) RY*( 6) C 5 s( 0.15%)p13.32( 1.94%)d99.99( 97.92%) 50. (0.00002) RY*( 7) C 5 s( 3.75%)p 0.22( 0.83%)d25.47( 95.42%) 51. (0.00001) RY*( 8) C 5 s( 1.46%)p 0.87( 1.27%)d66.72( 97.27%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 7.91%)d11.65( 92.09%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0345 -0.0286 -0.0111 55. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0337 -0.0312 0.0053 59. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0105 0.0070 0.0444 63. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 -0.0122 -0.5302 0.0181 0.7871 0.0000 -0.0015 -0.1529 0.0691 -0.0517 0.2533 -0.0616 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0066 -0.2874 -0.0044 -0.1919 0.0204 0.8839 0.0899 -0.1322 -0.1821 0.0045 -0.2001 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -0.0338 0.4690 -0.0228 0.3163 -0.0159 0.2212 0.0916 0.0640 0.0432 0.0370 -0.0396 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0261 -0.5998 0.0176 -0.4046 0.0123 -0.2829 0.1134 0.0793 0.0535 0.0458 -0.0490 70. (0.00001) RY*( 5) C 9 s( 2.72%)p 1.27( 3.46%)d34.43( 93.82%) 71. (0.00001) RY*( 6) C 9 s( 1.38%)p 1.77( 2.44%)d69.80( 96.18%) 72. (0.00001) RY*( 7) C 9 s( 0.56%)p 6.56( 3.69%)d99.99( 95.74%) 73. (0.00001) RY*( 8) C 9 s( 0.46%)p13.70( 6.34%)d99.99( 93.20%) 74. (0.00001) RY*( 9) C 9 s( 0.51%)p 8.35( 4.25%)d99.99( 95.24%) 75. (0.00000) RY*(10) C 9 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0410 -0.0209 0.0037 77. (0.00005) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00006) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0133 0.0382 -0.0222 81. (0.00005) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0031 0.0172 0.0427 85. (0.00005) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00006) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0214 0.9271 0.0009 0.0386 0.0046 0.1995 0.1673 0.2394 0.0532 -0.0479 0.0915 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0006 0.0252 0.0208 0.9027 -0.0067 -0.2919 -0.0769 0.0516 0.2597 -0.0101 -0.1506 90. (0.00145) RY*( 3) C 13 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 -0.0093 0.1290 0.0134 -0.1859 0.0406 -0.5637 -0.0148 -0.0449 0.0647 -0.0055 0.1041 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0072 -0.1650 -0.0103 0.2378 -0.0314 0.7210 -0.0183 -0.0556 0.0801 -0.0069 0.1289 92. (0.00001) RY*( 5) C 13 s( 0.07%)p51.21( 3.69%)d99.99( 96.24%) 93. (0.00001) RY*( 6) C 13 s( 0.59%)p10.02( 5.94%)d99.99( 93.46%) 94. (0.00001) RY*( 7) C 13 s( 1.27%)p 5.73( 7.26%)d72.22( 91.47%) 95. (0.00001) RY*( 8) C 13 s( 0.01%)p23.14( 0.25%)d99.99( 99.74%) 96. (0.00002) RY*( 9) C 13 s( 3.69%)p 0.83( 3.05%)d25.25( 93.26%) 97. (0.00000) RY*(10) C 13 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0090 0.0318 -0.0323 99. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0367 -0.0273 -0.0064 103. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0315 -0.0248 -0.0229 107. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00070) RY*( 1) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 -0.2824 0.7629 0.1065 -0.5379 0.1940 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0598 -0.3608 0.4936 -0.6210 -0.4868 112. (0.00062) RY*( 3) N 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0002 0.0002 -0.0002 -0.0006 0.0000 -0.0001 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.78%)d16.30( 94.22%) 0.0000 0.0000 0.0006 0.0000 -0.0063 -0.0756 -0.0161 -0.1931 0.0100 0.1200 -0.0787 0.2268 0.7899 0.5097 -0.0270 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.77%)d16.33( 94.23%) 0.0000 0.0000 0.0001 0.0000 0.0177 0.2122 -0.0013 -0.0150 0.0092 0.1097 -0.9182 -0.3090 -0.0318 0.0464 0.0247 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.78%)d16.31( 94.22%) 0.0000 0.0000 0.0002 0.0000 -0.0068 -0.0809 0.0118 0.1409 0.0147 0.1760 0.1206 -0.3526 0.2773 -0.2106 0.8259 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.26%)d 0.06( 5.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0000 -0.0032 -0.0048 0.9709 0.0916 0.0704 -0.1448 -0.0305 -0.1488 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.27%)d 0.06( 5.73%) 0.0000 0.0000 -0.0001 0.0000 -0.0048 0.9709 0.0000 -0.0018 0.0000 0.0007 0.2048 0.0556 0.0913 0.0117 0.0614 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.27%)d 0.06( 5.73%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0018 -0.0048 0.9709 0.0000 0.0032 -0.0466 0.0919 0.1160 0.1325 -0.1252 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00458) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.6465 0.0103 0.4662 -0.0238 0.3151 -0.0051 -0.0172 -0.0102 -0.0091 -0.0019 0.0063 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0197 -0.0089 -0.0079 121. (0.00458) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.1624 0.0189 -0.2491 -0.0111 -0.8039 0.0147 0.0006 0.0044 -0.0091 0.0010 -0.0205 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0077 0.0088 0.0198 122. (0.00458) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.1692 0.0248 -0.6728 -0.0036 0.5033 -0.0084 -0.0087 0.0066 0.0176 0.0096 -0.0012 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0005 0.0193 -0.0126 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 -0.7235 -0.0307 0.5153 0.0219 -0.0165 -0.0007 0.0332 -0.0011 0.0008 -0.0115 0.0203 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.7051 -0.0001 -0.5023 0.0001 0.0160 0.0000 0.0146 -0.0005 0.0003 -0.0050 0.0089 124. (0.00458) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.6639 -0.0072 0.4295 0.0136 0.3307 -0.0214 -0.0132 -0.0139 -0.0082 -0.0084 0.0044 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0172 -0.0143 -0.0055 125. (0.00458) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.7094 0.0171 0.4810 0.0127 -0.0004 -0.0156 0.0170 0.0018 -0.0016 -0.0101 0.0112 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0168 -0.0155 0.0027 126. (0.00458) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.1792 0.0014 -0.2861 0.0263 -0.7878 -0.0016 0.0034 0.0068 -0.0150 0.0024 -0.0153 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0052 0.0035 0.0222 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 -0.1512 -0.0064 -0.7062 -0.0300 0.5174 0.0220 -0.0095 0.0070 0.0326 0.0212 -0.0004 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.1473 0.0000 0.6883 -0.0001 -0.5042 0.0001 -0.0042 0.0031 0.0143 0.0093 -0.0002 128. (0.00458) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.6842 -0.0085 0.5161 -0.0231 -0.0064 -0.0096 0.0199 0.0011 -0.0005 -0.0019 0.0111 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0205 -0.0104 0.0018 129. (0.00458) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.1268 -0.0184 -0.6741 -0.0020 0.5139 -0.0188 -0.0019 0.0022 0.0195 0.0112 -0.0032 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0067 0.0191 -0.0111 130. (0.00458) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.2045 -0.0243 -0.2511 -0.0095 -0.7935 0.0043 0.0035 0.0117 -0.0088 -0.0006 -0.0172 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0016 0.0086 0.0213 131. (0.01803) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.6859 -0.0291 -0.4627 -0.0196 -0.3235 -0.0137 0.0283 0.0198 0.0133 0.0114 -0.0122 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.6685 -0.0001 0.4510 -0.0001 0.3153 0.0000 0.0124 0.0087 0.0059 0.0050 -0.0054 132. (0.00458) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.1414 -0.0032 -0.6963 0.0205 0.4794 0.0163 -0.0051 0.0026 0.0166 0.0141 0.0038 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0045 0.0159 -0.0161 133. (0.00458) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.6994 0.0067 0.4938 -0.0006 -0.0408 0.0255 0.0179 -0.0046 0.0033 -0.0069 0.0111 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0183 -0.0136 -0.0032 134. (0.00458) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.6739 -0.0176 0.4429 0.0003 0.2904 0.0197 -0.0163 -0.0085 -0.0048 -0.0085 0.0095 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0157 -0.0124 -0.0114 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 0.1887 0.0080 -0.2719 -0.0115 -0.8244 -0.0350 0.0046 0.0139 -0.0200 0.0017 -0.0321 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.1839 0.0000 0.2650 0.0000 0.8035 -0.0001 0.0020 0.0061 -0.0088 0.0007 -0.0141 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 44. RY*( 1) C 5 1.12 1.60 0.038 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 1.26 1.60 0.040 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.87 1.60 0.033 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 22. RY*( 1) C 1 0.82 1.60 0.032 8. BD ( 1) C 5 - N 17 / 67. RY*( 2) C 9 0.82 1.60 0.032 8. BD ( 1) C 5 - N 17 / 89. RY*( 2) C 13 1.27 1.60 0.040 8. BD ( 1) C 5 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 1.08 1.60 0.037 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.76 1.60 0.031 12. BD ( 1) C 9 - N 17 / 45. RY*( 2) C 5 0.52 1.60 0.026 12. BD ( 1) C 9 - N 17 / 88. RY*( 1) C 13 1.05 1.60 0.037 12. BD ( 1) C 9 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 23. RY*( 2) C 1 1.26 1.60 0.040 16. BD ( 1) C 13 - N 17 / 45. RY*( 2) C 5 1.25 1.60 0.040 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.08 1.60 0.037 16. BD ( 1) C 13 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 17. CR ( 1) C 1 /117. RY*( 8) N 17 0.59 11.08 0.072 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 18. CR ( 1) C 5 /118. RY*( 9) N 17 0.56 11.08 0.070 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 19. CR ( 1) C 9 /117. RY*( 8) N 17 0.53 11.08 0.068 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 20. CR ( 1) C 13 /116. RY*( 7) N 17 0.76 11.08 0.082 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71140 131(v) 2. BD ( 1) C 1 - H 3 1.99119 -0.71140 135(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71140 127(v) 4. BD ( 1) C 1 - N 17 1.98453 -0.90678 66(v),44(v),125(v),128(v) 133(v),88(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71140 131(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71140 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71140 135(v) 8. BD ( 1) C 5 - N 17 1.98453 -0.90679 89(v),129(v),132(v),122(v) 67(v),22(v),135(g),123(g) 131(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71140 123(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71140 127(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71140 135(v) 12. BD ( 1) C 9 - N 17 1.98453 -0.90680 22(v),134(v),124(v),120(v) 88(v),44(v),123(g),127(g) 135(g),45(v) 13. BD ( 1) C 13 - H 14 1.99119 -0.71140 127(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71140 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71140 131(v) 16. BD ( 1) C 13 - N 17 1.98453 -0.90678 23(v),45(v),67(v),130(v) 121(v),126(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29153 117(v),32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29153 118(v),54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29153 76(v),80(v),84(v),117(v) 20. CR ( 1) C 13 1.99946 -10.29153 116(v),98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47990 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69097 23. RY*( 2) C 1 0.00304 0.69100 24. RY*( 3) C 1 0.00145 0.91447 25. RY*( 4) C 1 0.00027 0.83220 26. RY*( 5) C 1 0.00002 2.11233 27. RY*( 6) C 1 0.00001 1.90954 28. RY*( 7) C 1 0.00001 2.12079 29. RY*( 8) C 1 0.00001 1.87296 30. RY*( 9) C 1 0.00001 2.12961 31. RY*( 10) C 1 0.00000 3.88481 32. RY*( 1) H 2 0.00050 0.46986 33. RY*( 2) H 2 0.00005 2.16032 34. RY*( 3) H 2 0.00006 2.16974 35. RY*( 4) H 2 0.00000 2.77206 36. RY*( 1) H 3 0.00050 0.46985 37. RY*( 2) H 3 0.00005 2.16211 38. RY*( 3) H 3 0.00005 2.16796 39. RY*( 4) H 3 0.00000 2.77206 40. RY*( 1) H 4 0.00050 0.46985 41. RY*( 2) H 4 0.00005 2.16102 42. RY*( 3) H 4 0.00006 2.16905 43. RY*( 4) H 4 0.00000 2.77206 44. RY*( 1) C 5 0.00304 0.69099 45. RY*( 2) C 5 0.00304 0.69101 46. RY*( 3) C 5 0.00145 0.91450 47. RY*( 4) C 5 0.00027 0.83219 48. RY*( 5) C 5 0.00001 2.10443 49. RY*( 6) C 5 0.00001 1.97791 50. RY*( 7) C 5 0.00002 2.06782 51. RY*( 8) C 5 0.00001 1.95103 52. RY*( 9) C 5 0.00001 2.04402 53. RY*( 10) C 5 0.00000 3.88480 54. RY*( 1) H 6 0.00050 0.46986 55. RY*( 2) H 6 0.00005 2.16696 56. RY*( 3) H 6 0.00005 2.16310 57. RY*( 4) H 6 0.00000 2.77204 58. RY*( 1) H 7 0.00050 0.46985 59. RY*( 2) H 7 0.00005 2.16352 60. RY*( 3) H 7 0.00005 2.16654 61. RY*( 4) H 7 0.00000 2.77204 62. RY*( 1) H 8 0.00050 0.46986 63. RY*( 2) H 8 0.00006 2.17026 64. RY*( 3) H 8 0.00005 2.15982 65. RY*( 4) H 8 0.00000 2.77204 66. RY*( 1) C 9 0.00304 0.69097 67. RY*( 2) C 9 0.00304 0.69101 68. RY*( 3) C 9 0.00145 0.91447 69. RY*( 4) C 9 0.00027 0.83221 70. RY*( 5) C 9 0.00001 2.11644 71. RY*( 6) C 9 0.00001 1.92506 72. RY*( 7) C 9 0.00001 2.11512 73. RY*( 8) C 9 0.00001 1.89456 74. RY*( 9) C 9 0.00001 2.09404 75. RY*( 10) C 9 0.00000 3.88480 76. RY*( 1) H 10 0.00050 0.46986 77. RY*( 2) H 10 0.00005 2.16118 78. RY*( 3) H 10 0.00006 2.16888 79. RY*( 4) H 10 0.00000 2.77206 80. RY*( 1) H 11 0.00050 0.46986 81. RY*( 2) H 11 0.00005 2.16659 82. RY*( 3) H 11 0.00005 2.16347 83. RY*( 4) H 11 0.00000 2.77205 84. RY*( 1) H 12 0.00050 0.46985 85. RY*( 2) H 12 0.00005 2.16140 86. RY*( 3) H 12 0.00006 2.16865 87. RY*( 4) H 12 0.00000 2.77205 88. RY*( 1) C 13 0.00304 0.69100 89. RY*( 2) C 13 0.00304 0.69102 90. RY*( 3) C 13 0.00145 0.91452 91. RY*( 4) C 13 0.00027 0.83216 92. RY*( 5) C 13 0.00001 2.20155 93. RY*( 6) C 13 0.00001 1.87647 94. RY*( 7) C 13 0.00001 2.02112 95. RY*( 8) C 13 0.00001 2.02326 96. RY*( 9) C 13 0.00002 2.02278 97. RY*( 10) C 13 0.00000 3.88483 98. RY*( 1) H 14 0.00050 0.46985 99. RY*( 2) H 14 0.00006 2.17027 100. RY*( 3) H 14 0.00005 2.15980 101. RY*( 4) H 14 0.00000 2.77205 102. RY*( 1) H 15 0.00050 0.46986 103. RY*( 2) H 15 0.00006 2.17007 104. RY*( 3) H 15 0.00005 2.16000 105. RY*( 4) H 15 0.00000 2.77205 106. RY*( 1) H 16 0.00050 0.46986 107. RY*( 2) H 16 0.00006 2.16846 108. RY*( 3) H 16 0.00005 2.16161 109. RY*( 4) H 16 0.00000 2.77204 110. RY*( 1) N 17 0.00070 1.71271 111. RY*( 2) N 17 0.00070 1.71270 112. RY*( 3) N 17 0.00062 1.57245 113. RY*( 4) N 17 0.00058 2.12398 114. RY*( 5) N 17 0.00058 2.12406 115. RY*( 6) N 17 0.00058 2.12399 116. RY*( 7) N 17 0.00022 0.79024 117. RY*( 8) N 17 0.00022 0.79015 118. RY*( 9) N 17 0.00022 0.79017 119. RY*( 10) N 17 0.00000 3.84402 120. BD*( 1) C 1 - H 2 0.00458 0.27779 121. BD*( 1) C 1 - H 3 0.00458 0.27780 122. BD*( 1) C 1 - H 4 0.00458 0.27779 123. BD*( 1) C 1 - N 17 0.01803 0.06145 124. BD*( 1) C 5 - H 6 0.00458 0.27778 125. BD*( 1) C 5 - H 7 0.00458 0.27779 126. BD*( 1) C 5 - H 8 0.00458 0.27779 127. BD*( 1) C 5 - N 17 0.01803 0.06146 128. BD*( 1) C 9 - H 10 0.00458 0.27779 129. BD*( 1) C 9 - H 11 0.00458 0.27779 130. BD*( 1) C 9 - H 12 0.00458 0.27779 131. BD*( 1) C 9 - N 17 0.01803 0.06146 132. BD*( 1) C 13 - H 14 0.00458 0.27780 133. BD*( 1) C 13 - H 15 0.00458 0.27779 134. BD*( 1) C 13 - H 16 0.00458 0.27778 135. BD*( 1) C 13 - N 17 0.01803 0.06145 ------------------------------- Total Lewis 41.82967 ( 99.5945%) Valence non-Lewis 0.12711 ( 0.3026%) Rydberg non-Lewis 0.04322 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.9670 -0.0011 -0.0007 0.0000 3.4930 8.1265 Low frequencies --- 182.5341 288.5524 288.7594 Diagonal vibrational polarizability: 1.4015974 1.4023671 1.4010897 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 182.5341 288.5524 288.7594 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0198 0.0507 0.0508 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 0.01 0.01 2 1 -0.07 -0.09 0.27 -0.02 -0.04 0.06 -0.11 -0.13 0.44 3 1 0.17 0.23 -0.04 0.02 0.00 0.02 0.28 0.38 -0.05 4 1 -0.10 -0.15 -0.23 -0.05 -0.03 -0.01 -0.15 -0.23 -0.36 5 6 0.00 0.00 0.00 0.03 -0.01 -0.01 -0.01 -0.01 -0.02 6 1 0.18 -0.16 -0.16 0.04 -0.03 -0.02 -0.01 -0.01 -0.05 7 1 0.10 0.15 0.23 0.04 0.01 -0.01 -0.01 -0.01 -0.02 8 1 -0.28 0.01 -0.07 0.01 -0.02 -0.01 -0.03 -0.03 -0.02 9 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.02 0.02 10 1 0.07 0.09 -0.27 -0.10 -0.11 0.40 -0.05 -0.08 0.21 11 1 -0.18 0.16 0.16 0.26 -0.22 -0.25 0.14 -0.12 -0.07 12 1 0.11 -0.24 0.11 -0.18 0.38 -0.16 -0.09 0.14 -0.05 13 6 0.00 0.00 0.00 -0.01 0.02 -0.01 0.01 0.02 -0.01 14 1 0.28 -0.01 0.07 0.35 0.01 0.09 -0.26 0.04 -0.06 15 1 -0.17 -0.23 0.04 -0.22 -0.28 0.03 0.17 0.25 -0.05 16 1 -0.11 0.24 -0.11 -0.16 0.34 -0.15 0.12 -0.21 0.08 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 289.3832 360.8576 361.0948 Red. masses -- 1.0331 2.3451 2.3455 Frc consts -- 0.0510 0.1799 0.1802 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.10 0.14 0.02 -0.01 -0.01 0.17 2 1 -0.04 -0.08 0.14 0.00 0.29 0.02 -0.06 0.01 0.24 3 1 0.07 0.13 -0.05 0.17 0.17 0.03 0.12 -0.12 0.24 4 1 -0.07 -0.11 -0.17 0.24 0.12 0.03 -0.12 0.06 0.24 5 6 0.00 0.00 0.00 0.07 -0.10 -0.12 -0.15 -0.02 -0.08 6 1 -0.31 0.27 0.28 0.11 -0.11 -0.19 -0.18 0.11 -0.20 7 1 -0.17 -0.25 -0.39 0.12 -0.04 -0.24 -0.23 -0.13 -0.04 8 1 0.48 -0.02 0.12 0.07 -0.28 -0.06 -0.22 -0.07 -0.08 9 6 -0.02 0.02 0.02 -0.11 0.12 0.06 0.01 0.09 -0.15 10 1 0.03 0.07 -0.11 -0.02 0.25 0.15 0.05 0.15 -0.19 11 1 -0.11 0.10 0.10 -0.19 0.14 0.07 -0.12 0.03 -0.27 12 1 0.02 -0.11 0.07 -0.25 0.10 0.04 0.11 0.19 -0.16 13 6 0.03 0.00 0.01 -0.06 -0.16 0.04 0.16 -0.05 0.05 14 1 0.20 -0.01 0.05 -0.05 -0.27 -0.11 0.23 -0.09 0.03 15 1 -0.07 -0.13 0.05 -0.10 -0.20 0.09 0.18 -0.02 0.23 16 1 -0.03 0.14 -0.07 -0.11 -0.18 0.17 0.24 -0.11 -0.04 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 455.7073 455.9144 455.9706 Red. masses -- 2.3655 2.3668 2.3664 Frc consts -- 0.2894 0.2899 0.2899 IR Inten -- 0.2465 0.2457 0.2471 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.03 0.10 0.09 0.07 -0.06 -0.10 0.14 0.05 2 1 -0.01 0.10 0.18 0.00 0.24 -0.12 -0.20 0.24 0.09 3 1 0.31 -0.12 0.17 0.06 0.21 -0.12 0.04 0.09 0.10 4 1 0.09 0.04 0.18 0.36 -0.02 -0.10 -0.05 0.16 0.10 5 6 -0.04 0.08 0.10 -0.01 -0.15 0.12 0.13 0.04 0.02 6 1 -0.09 0.06 0.24 0.00 -0.19 0.15 0.18 -0.16 0.19 7 1 -0.09 0.01 0.27 0.03 -0.11 0.09 0.25 0.22 -0.07 8 1 -0.02 0.36 0.01 0.02 -0.14 0.12 0.23 0.06 0.03 9 6 -0.13 0.01 0.05 -0.08 0.01 -0.13 -0.08 -0.15 -0.04 10 1 -0.03 0.16 0.19 0.00 0.12 -0.16 -0.18 -0.28 -0.07 11 1 -0.16 0.08 0.13 -0.26 -0.06 -0.27 0.07 -0.13 0.03 12 1 -0.37 -0.06 0.02 0.03 0.15 -0.14 -0.02 -0.19 -0.01 13 6 0.03 -0.02 -0.19 0.03 0.13 0.03 0.13 -0.04 0.00 14 1 0.00 0.05 -0.10 0.01 0.29 0.24 0.24 -0.07 -0.01 15 1 0.04 0.00 -0.26 0.08 0.20 -0.07 0.16 0.03 0.27 16 1 0.02 0.02 -0.21 0.09 0.17 -0.17 0.26 -0.13 -0.16 17 7 0.04 -0.09 -0.11 -0.06 -0.12 0.07 -0.13 0.02 -0.07 10 11 12 A A A Frequencies -- 735.6673 939.4337 939.6068 Red. masses -- 4.0028 2.6902 2.6885 Frc consts -- 1.2764 1.3989 1.3985 IR Inten -- 0.0000 21.8988 21.8651 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.15 0.00 -0.14 0.03 0.00 0.14 -0.14 0.02 2 1 0.20 -0.14 0.01 -0.29 0.27 -0.03 0.02 0.06 -0.03 3 1 0.20 -0.14 0.00 0.01 0.12 0.00 0.07 0.02 -0.05 4 1 0.20 -0.15 0.01 0.21 -0.04 0.01 0.31 -0.19 0.00 5 6 0.04 0.21 -0.15 0.04 0.14 -0.14 -0.05 0.07 -0.03 6 1 0.05 0.20 -0.14 0.00 0.06 0.04 0.07 -0.18 0.08 7 1 0.03 0.20 -0.14 -0.02 0.06 0.04 0.14 0.33 -0.26 8 1 0.04 0.19 -0.15 0.06 0.29 -0.19 0.09 -0.13 0.07 9 6 -0.20 -0.14 -0.10 0.12 0.02 0.06 0.08 0.10 0.08 10 1 -0.19 -0.12 -0.09 0.29 0.25 0.11 -0.08 -0.12 -0.12 11 1 -0.19 -0.13 -0.08 -0.20 -0.03 -0.09 0.11 0.00 -0.04 12 1 -0.19 -0.13 -0.10 0.00 0.12 0.00 0.34 0.16 0.13 13 6 -0.06 0.08 0.24 -0.02 -0.04 0.07 -0.03 -0.04 -0.12 14 1 -0.05 0.07 0.23 -0.09 0.20 0.38 0.11 0.01 -0.01 15 1 -0.06 0.08 0.23 0.06 0.05 -0.18 0.04 0.08 0.21 16 1 -0.04 0.08 0.23 0.03 0.06 -0.18 0.15 -0.14 -0.36 17 7 0.00 0.00 0.00 -0.01 -0.24 0.02 -0.23 0.02 0.06 13 14 15 A A A Frequencies -- 939.6796 1076.5865 1076.7223 Red. masses -- 2.6887 1.1939 1.1939 Frc consts -- 1.3988 0.8153 0.8155 IR Inten -- 21.8460 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.06 -0.04 -0.05 0.04 -0.03 -0.04 -0.05 2 1 -0.15 0.12 0.11 -0.16 0.22 -0.11 -0.28 0.23 0.08 3 1 0.36 -0.24 0.07 -0.04 0.22 -0.05 0.33 -0.11 0.05 4 1 -0.10 0.11 0.10 0.38 -0.19 -0.02 0.08 0.07 0.13 5 6 -0.04 -0.12 0.02 0.06 -0.04 -0.03 0.02 0.03 0.04 6 1 -0.06 -0.28 0.29 -0.11 0.16 0.04 0.05 0.19 -0.23 7 1 0.04 0.01 0.11 -0.11 -0.28 0.30 -0.06 -0.09 -0.09 8 1 0.08 0.22 -0.07 -0.07 0.30 -0.18 -0.11 -0.24 0.11 9 6 0.12 0.09 0.01 -0.03 0.03 0.01 -0.03 0.06 -0.01 10 1 0.05 0.00 0.12 -0.17 -0.16 -0.12 -0.26 -0.25 -0.09 11 1 0.27 0.20 0.19 0.13 -0.02 -0.02 0.30 0.07 0.09 12 1 -0.16 -0.13 0.01 0.18 0.02 0.07 0.12 -0.10 0.07 13 6 -0.07 0.08 0.18 0.01 0.06 -0.02 0.03 -0.05 0.02 14 1 0.04 -0.02 0.07 0.06 -0.15 -0.29 -0.14 0.13 0.21 15 1 -0.06 0.11 0.33 -0.08 -0.06 0.17 0.05 -0.04 -0.34 16 1 0.06 -0.02 0.02 -0.02 -0.06 0.20 -0.08 0.14 0.01 17 7 -0.06 -0.01 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1076.7923 1183.5285 1183.6726 Red. masses -- 1.1939 1.3053 1.3053 Frc consts -- 0.8156 1.0773 1.0775 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.05 -0.07 -0.01 0.00 0.00 0.08 2 1 -0.08 0.03 0.10 -0.25 0.25 -0.04 0.12 -0.03 -0.14 3 1 0.20 -0.16 0.05 0.15 0.08 -0.01 -0.28 0.23 -0.05 4 1 -0.13 0.12 0.08 0.27 -0.08 0.07 0.17 -0.18 -0.10 5 6 -0.05 -0.01 -0.03 -0.04 0.05 0.05 -0.07 -0.01 -0.04 6 1 -0.01 -0.25 0.22 0.10 -0.02 -0.14 -0.01 -0.29 0.21 7 1 0.10 0.19 -0.02 0.04 0.15 -0.25 0.11 0.25 -0.06 8 1 0.14 0.13 -0.04 -0.01 -0.30 0.18 0.16 0.09 -0.02 9 6 -0.03 -0.01 0.07 0.05 -0.06 -0.03 0.00 0.04 -0.07 10 1 -0.01 0.00 -0.20 0.24 0.20 0.18 -0.12 -0.11 0.10 11 1 -0.19 -0.20 -0.23 -0.16 0.05 0.05 0.26 0.18 0.18 12 1 0.33 0.26 0.07 -0.27 -0.05 -0.11 -0.16 -0.22 -0.02 13 6 0.07 0.02 0.01 0.03 0.07 -0.02 0.07 -0.03 0.03 14 1 -0.13 -0.07 -0.17 0.02 -0.14 -0.33 -0.17 0.05 0.07 15 1 -0.06 -0.17 -0.24 -0.10 -0.11 0.10 0.03 -0.12 -0.34 16 1 -0.16 0.12 0.37 -0.04 -0.02 0.29 -0.12 0.16 0.18 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1305.4362 1305.5709 1305.6083 Red. masses -- 2.0646 2.0663 2.0662 Frc consts -- 2.0730 2.0751 2.0752 IR Inten -- 1.0810 1.0891 1.0863 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 -0.05 0.07 0.03 0.06 0.04 -0.03 -0.07 2 1 0.12 -0.22 0.18 0.24 -0.13 -0.07 -0.13 0.04 0.18 3 1 -0.03 -0.27 0.06 -0.31 0.02 -0.02 0.17 -0.16 0.00 4 1 -0.27 0.16 -0.03 -0.15 -0.09 -0.18 -0.12 0.17 0.14 5 6 0.01 0.07 -0.02 0.09 0.02 0.06 0.06 -0.05 -0.07 6 1 0.05 -0.03 0.00 0.03 0.30 -0.22 -0.18 0.13 0.18 7 1 -0.04 -0.01 -0.03 -0.13 -0.28 -0.07 -0.02 -0.16 0.31 8 1 0.00 -0.11 0.03 -0.28 -0.12 0.03 -0.07 0.27 -0.21 9 6 0.00 0.09 -0.05 0.06 0.00 0.05 0.07 -0.04 -0.07 10 1 -0.22 -0.21 0.10 0.08 0.04 -0.06 0.16 0.11 0.28 11 1 0.28 0.14 0.10 -0.15 -0.06 -0.08 -0.13 0.19 0.19 12 1 -0.01 -0.28 0.06 -0.04 0.10 -0.01 -0.32 -0.10 -0.14 13 6 0.01 0.10 -0.04 0.09 0.02 0.05 0.06 -0.03 -0.04 14 1 0.08 -0.13 -0.33 -0.24 -0.02 -0.11 -0.14 0.06 0.04 15 1 -0.17 -0.14 0.22 -0.05 -0.20 -0.26 0.03 -0.08 -0.11 16 1 0.05 -0.16 0.26 -0.11 0.18 0.23 -0.10 0.11 0.10 17 7 -0.02 -0.20 0.10 -0.18 -0.04 -0.13 -0.13 0.09 0.15 22 23 24 A A A Frequencies -- 1454.5750 1454.8209 1454.9325 Red. masses -- 1.1447 1.1447 1.1447 Frc consts -- 1.4270 1.4274 1.4276 IR Inten -- 5.3712 5.3964 5.4221 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 -0.06 0.05 0.00 -0.02 0.02 0.00 2 1 -0.10 0.14 0.04 0.24 -0.36 -0.04 0.10 -0.12 -0.03 3 1 -0.16 0.07 -0.07 0.34 -0.22 0.16 0.10 -0.08 0.06 4 1 -0.19 0.06 0.04 0.40 -0.13 -0.08 0.13 -0.06 -0.05 5 6 -0.02 -0.07 0.05 0.00 -0.01 0.00 0.01 0.01 0.00 6 1 -0.05 0.32 -0.37 -0.02 0.04 -0.02 0.01 -0.02 0.02 7 1 0.24 0.30 -0.30 0.02 0.02 -0.01 -0.03 -0.05 0.01 8 1 0.05 0.47 -0.13 -0.01 0.05 -0.02 -0.03 -0.05 0.01 9 6 -0.03 -0.01 -0.02 -0.01 -0.02 -0.01 -0.06 -0.04 -0.03 10 1 0.09 0.14 0.09 0.07 0.10 0.07 0.22 0.34 0.15 11 1 0.16 0.05 0.12 0.08 0.05 0.09 0.33 0.10 0.26 12 1 0.18 0.06 0.01 0.10 0.06 0.00 0.40 0.20 0.01 13 6 0.00 0.01 0.02 -0.01 0.02 0.06 0.02 -0.02 -0.06 14 1 0.02 -0.07 -0.10 0.04 -0.22 -0.27 -0.07 0.21 0.25 15 1 -0.02 -0.03 -0.10 -0.03 -0.04 -0.35 0.02 0.02 0.33 16 1 0.06 -0.03 -0.07 0.17 -0.03 -0.29 -0.18 0.05 0.29 17 7 -0.01 -0.03 0.02 -0.03 0.01 0.02 -0.02 -0.01 -0.03 25 26 27 A A A Frequencies -- 1486.7648 1486.7825 1486.8138 Red. masses -- 1.0438 1.0438 1.0438 Frc consts -- 1.3595 1.3594 1.3595 IR Inten -- 0.0001 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 0.01 0.01 0.01 0.01 0.02 -0.03 2 1 -0.09 0.19 -0.03 -0.04 0.12 -0.07 -0.13 -0.08 0.40 3 1 -0.07 -0.30 0.09 0.00 -0.15 0.06 -0.30 -0.16 -0.03 4 1 -0.05 -0.20 -0.30 -0.07 -0.12 -0.18 0.25 0.01 0.05 5 6 -0.01 0.01 0.01 -0.01 -0.02 -0.03 -0.03 0.01 0.01 6 1 0.10 -0.09 -0.09 -0.16 0.23 -0.05 0.21 -0.13 -0.29 7 1 -0.07 -0.09 -0.02 0.14 0.21 0.35 -0.12 -0.13 0.14 8 1 0.08 0.07 0.00 0.21 -0.20 0.10 0.36 0.09 0.06 9 6 0.02 -0.02 -0.02 0.00 -0.02 0.02 0.00 -0.01 0.01 10 1 -0.15 -0.23 0.13 0.03 0.01 -0.34 0.02 0.01 -0.20 11 1 -0.28 0.24 0.24 0.14 0.05 0.14 0.09 0.02 0.07 12 1 0.10 0.27 -0.08 -0.22 0.25 -0.12 -0.13 0.13 -0.06 13 6 -0.03 -0.01 0.00 0.00 0.03 -0.01 0.02 -0.02 0.01 14 1 0.36 -0.06 0.03 -0.03 0.13 0.14 -0.23 -0.06 -0.14 15 1 0.16 0.24 -0.17 -0.19 -0.26 -0.05 0.05 0.05 0.16 16 1 -0.09 -0.03 0.19 0.18 -0.27 0.04 -0.08 0.25 -0.16 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1501.7068 1501.7351 1512.0406 Red. masses -- 1.0344 1.0344 1.1772 Frc consts -- 1.3743 1.3744 1.5857 IR Inten -- 0.0003 0.0001 0.0009 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 -0.02 0.00 -0.05 0.04 0.00 2 1 -0.02 -0.18 0.27 0.14 -0.09 -0.19 0.16 -0.23 -0.04 3 1 -0.16 0.10 -0.08 0.20 0.29 -0.05 0.22 -0.14 0.11 4 1 0.20 0.12 0.22 -0.10 0.14 0.18 0.27 -0.09 -0.06 5 6 0.02 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.05 0.04 6 1 0.02 -0.13 0.15 0.22 -0.19 -0.20 -0.04 0.18 -0.22 7 1 -0.05 -0.09 -0.30 -0.15 -0.19 -0.04 0.15 0.17 -0.17 8 1 -0.29 0.11 -0.10 0.19 0.16 0.00 0.03 0.28 -0.07 9 6 0.00 -0.02 0.02 0.02 -0.01 -0.01 0.05 0.03 0.02 10 1 0.02 0.01 -0.32 -0.13 -0.19 0.09 -0.14 -0.22 -0.11 11 1 0.15 0.05 0.12 -0.22 0.19 0.20 -0.21 -0.07 -0.18 12 1 -0.21 0.21 -0.11 0.09 0.23 -0.06 -0.26 -0.12 0.00 13 6 -0.02 0.01 -0.01 0.01 0.02 0.00 0.01 -0.02 -0.06 14 1 0.28 0.05 0.15 -0.20 0.12 0.09 -0.04 0.18 0.21 15 1 -0.02 -0.02 -0.20 -0.21 -0.29 0.05 0.03 0.03 0.28 16 1 0.07 -0.25 0.20 0.16 -0.17 -0.08 -0.16 0.04 0.24 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1531.8252 1531.8640 1531.9147 Red. masses -- 1.0580 1.0580 1.0580 Frc consts -- 1.4628 1.4627 1.4629 IR Inten -- 53.3688 53.4121 53.3739 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.00 -0.01 0.01 2 1 0.05 -0.23 0.20 0.12 -0.12 -0.10 0.13 0.02 -0.32 3 1 -0.11 0.21 -0.10 0.12 0.25 -0.05 0.28 0.15 0.02 4 1 0.17 0.17 0.28 -0.07 0.15 0.19 -0.23 0.04 0.01 5 6 -0.02 -0.01 -0.01 0.01 0.00 -0.01 -0.01 0.01 0.00 6 1 -0.06 0.19 -0.17 -0.18 0.19 0.12 0.18 -0.11 -0.23 7 1 0.07 0.11 0.35 0.14 0.19 0.07 -0.12 -0.15 0.09 8 1 0.29 -0.16 0.12 -0.10 -0.17 0.02 0.26 0.13 0.02 9 6 0.01 0.01 -0.01 0.01 -0.02 0.00 -0.01 0.00 0.02 10 1 -0.02 -0.02 0.25 -0.10 -0.16 -0.17 0.14 0.18 -0.26 11 1 -0.15 -0.01 -0.08 -0.04 0.20 0.26 0.30 -0.13 -0.08 12 1 0.18 -0.12 0.08 -0.07 0.34 -0.13 -0.22 -0.08 -0.01 13 6 -0.02 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.01 -0.01 14 1 0.30 0.01 0.10 -0.04 -0.15 -0.20 0.27 -0.09 -0.04 15 1 0.05 0.08 -0.21 0.18 0.25 0.14 0.15 0.21 -0.13 16 1 -0.01 -0.14 0.22 -0.19 0.32 -0.06 -0.11 0.05 0.16 17 7 -0.03 0.00 -0.04 0.01 -0.05 0.00 -0.04 -0.01 0.03 34 35 36 A A A Frequencies -- 3087.0055 3087.0306 3087.0487 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7848 5.7849 5.7850 IR Inten -- 1.0654 1.0651 1.0655 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 2 1 -0.05 -0.03 -0.02 0.09 0.06 0.04 -0.36 -0.26 -0.18 3 1 -0.01 0.02 0.05 0.02 -0.03 -0.10 -0.09 0.14 0.45 4 1 0.01 0.04 -0.03 -0.02 -0.10 0.07 0.09 0.38 -0.28 5 6 0.00 -0.02 0.02 0.00 -0.02 0.01 0.00 -0.01 0.01 6 1 0.25 0.16 0.13 0.24 0.16 0.12 0.17 0.11 0.08 7 1 -0.28 0.19 0.00 -0.26 0.18 0.00 -0.17 0.11 0.00 8 1 0.07 -0.11 -0.31 0.06 -0.10 -0.28 0.04 -0.07 -0.19 9 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 10 1 0.35 -0.27 0.00 -0.04 0.03 0.00 -0.18 0.14 0.00 11 1 0.06 0.34 -0.26 -0.01 -0.04 0.03 -0.04 -0.19 0.14 12 1 -0.10 0.13 0.41 0.01 -0.01 -0.03 0.06 -0.07 -0.22 13 6 0.00 0.00 -0.01 -0.01 0.01 0.03 0.00 0.00 0.00 14 1 -0.03 -0.14 0.09 0.08 0.38 -0.26 -0.01 -0.04 0.02 15 1 -0.13 0.09 -0.01 0.38 -0.27 0.02 -0.03 0.02 0.00 16 1 0.12 0.08 0.05 -0.37 -0.24 -0.16 0.03 0.02 0.02 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3095.5814 3188.2158 3188.2480 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8294 6.6404 6.6405 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.01 -0.01 0.01 -0.03 -0.04 0.04 2 1 -0.22 -0.16 -0.11 0.06 0.04 0.03 0.17 0.12 0.09 3 1 -0.06 0.09 0.27 0.01 -0.02 -0.04 0.05 -0.08 -0.24 4 1 0.05 0.23 -0.17 0.02 0.10 -0.07 0.09 0.38 -0.28 5 6 0.00 0.02 -0.01 -0.01 -0.03 -0.04 0.06 -0.01 0.00 6 1 -0.22 -0.15 -0.11 0.26 0.16 0.12 -0.25 -0.17 -0.13 7 1 0.24 -0.16 0.00 -0.10 0.06 -0.01 -0.40 0.27 0.00 8 1 -0.06 0.09 0.27 -0.10 0.14 0.41 -0.02 0.05 0.14 9 6 -0.02 -0.01 -0.01 -0.02 -0.01 0.05 -0.01 0.03 -0.03 10 1 0.23 -0.17 0.00 0.06 -0.05 0.01 0.20 -0.14 0.00 11 1 0.04 0.23 -0.17 0.05 0.26 -0.19 -0.05 -0.27 0.21 12 1 -0.07 0.09 0.27 0.09 -0.12 -0.37 -0.03 0.04 0.10 13 6 0.00 0.01 0.02 0.03 0.05 -0.01 -0.02 0.02 -0.01 14 1 0.05 0.23 -0.16 -0.07 -0.37 0.26 -0.03 -0.11 0.08 15 1 0.23 -0.17 0.01 0.04 -0.02 0.00 0.19 -0.14 0.01 16 1 -0.23 -0.15 -0.10 -0.32 -0.21 -0.14 0.08 0.05 0.03 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3188.2838 3189.1415 3189.1681 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6407 6.6523 6.6524 IR Inten -- 0.0000 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 -0.03 -0.04 0.02 -0.01 -0.02 -0.04 2 1 0.32 0.23 0.15 0.23 0.17 0.12 0.21 0.15 0.10 3 1 -0.09 0.13 0.41 0.01 -0.03 -0.07 -0.07 0.11 0.35 4 1 -0.01 -0.02 0.01 0.07 0.30 -0.23 -0.02 -0.08 0.05 5 6 0.01 0.01 0.02 -0.04 0.02 0.02 0.03 0.02 0.03 6 1 -0.14 -0.09 -0.07 0.06 0.05 0.04 -0.31 -0.20 -0.15 7 1 -0.02 0.02 0.00 0.32 -0.22 0.00 -0.10 0.07 0.01 8 1 0.03 -0.05 -0.14 0.06 -0.10 -0.28 0.07 -0.09 -0.26 9 6 -0.03 0.04 0.01 0.03 -0.01 -0.04 0.01 -0.04 0.03 10 1 0.36 -0.27 0.01 -0.21 0.16 -0.01 -0.23 0.17 0.00 11 1 -0.03 -0.11 0.09 -0.01 -0.10 0.07 0.06 0.30 -0.23 12 1 0.07 -0.08 -0.27 -0.09 0.11 0.36 0.03 -0.04 -0.09 13 6 0.04 -0.02 0.02 0.04 0.03 0.00 -0.03 0.03 -0.02 14 1 0.03 0.13 -0.09 -0.04 -0.23 0.16 -0.05 -0.24 0.16 15 1 -0.34 0.24 -0.02 -0.10 0.08 -0.01 0.33 -0.23 0.02 16 1 -0.19 -0.13 -0.08 -0.32 -0.21 -0.14 0.09 0.07 0.04 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3194.2117 3194.2238 3194.2355 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6653 6.6654 6.6655 IR Inten -- 0.7936 0.7924 0.7921 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.03 -0.04 0.03 -0.01 -0.02 -0.05 2 1 0.14 0.10 0.07 0.22 0.15 0.11 0.28 0.20 0.13 3 1 0.01 -0.01 -0.03 0.03 -0.05 -0.14 -0.09 0.14 0.44 4 1 0.04 0.15 -0.11 0.08 0.36 -0.27 -0.02 -0.08 0.05 5 6 -0.06 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.03 -0.05 6 1 0.24 0.16 0.12 0.04 0.03 0.02 0.30 0.19 0.14 7 1 0.40 -0.28 0.00 -0.05 0.03 0.00 -0.07 0.04 -0.01 8 1 0.03 -0.06 -0.16 -0.02 0.03 0.07 -0.10 0.15 0.43 9 6 -0.03 0.03 0.02 0.01 -0.04 0.03 0.02 0.00 -0.04 10 1 0.30 -0.22 0.01 -0.23 0.17 0.00 -0.13 0.10 -0.01 11 1 -0.01 -0.05 0.04 0.07 0.36 -0.27 -0.03 -0.16 0.11 12 1 0.07 -0.08 -0.27 0.04 -0.05 -0.14 -0.09 0.11 0.35 13 6 -0.05 0.00 -0.01 -0.01 -0.05 0.02 -0.02 -0.01 0.00 14 1 -0.01 -0.02 0.01 0.08 0.39 -0.28 0.01 0.05 -0.04 15 1 0.34 -0.25 0.02 -0.21 0.14 -0.01 0.08 -0.06 0.01 16 1 0.30 0.21 0.13 0.19 0.12 0.08 0.15 0.10 0.07 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.90179 390.90860 390.91098 X 0.99960 0.02648 0.00955 Y -0.02720 0.99597 0.08544 Z -0.00725 -0.08566 0.99630 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22157 0.22157 0.22157 Rotational constants (GHZ): 4.61687 4.61679 4.61676 Zero-point vibrational energy 430806.7 (Joules/Mol) 102.96526 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 262.63 415.16 415.46 416.36 519.19 (Kelvin) 519.53 655.66 655.96 656.04 1058.46 1351.63 1351.88 1351.99 1548.97 1549.16 1549.26 1702.83 1703.04 1878.23 1878.42 1878.48 2092.81 2093.16 2093.32 2139.12 2139.15 2139.19 2160.62 2160.66 2175.49 2203.95 2204.01 2204.08 4441.51 4441.54 4441.57 4453.85 4587.13 4587.17 4587.22 4588.46 4588.50 4595.75 4595.77 4595.79 Zero-point correction= 0.164086 (Hartree/Particle) Thermal correction to Energy= 0.170734 Thermal correction to Enthalpy= 0.171679 Thermal correction to Gibbs Free Energy= 0.135152 Sum of electronic and zero-point Energies= -214.017186 Sum of electronic and thermal Energies= -214.010537 Sum of electronic and thermal Enthalpies= -214.009593 Sum of electronic and thermal Free Energies= -214.046120 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.138 24.855 76.876 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.594 Vibrational 105.360 18.893 12.458 Vibration 1 0.630 1.864 2.302 Vibration 2 0.685 1.695 1.482 Vibration 3 0.685 1.695 1.481 Vibration 4 0.686 1.693 1.478 Vibration 5 0.735 1.553 1.118 Vibration 6 0.735 1.552 1.117 Vibration 7 0.814 1.348 0.779 Vibration 8 0.814 1.348 0.778 Vibration 9 0.814 1.348 0.778 Q Log10(Q) Ln(Q) Total Bot 0.682991D-62 -62.165585 -143.141549 Total V=0 0.203417D+14 13.308386 30.643692 Vib (Bot) 0.311388D-74 -74.506698 -171.558011 Vib (Bot) 1 0.109938D+01 0.041147 0.094745 Vib (Bot) 2 0.663256D+00 -0.178319 -0.410595 Vib (Bot) 3 0.662706D+00 -0.178679 -0.411424 Vib (Bot) 4 0.661053D+00 -0.179764 -0.413921 Vib (Bot) 5 0.507640D+00 -0.294444 -0.677982 Vib (Bot) 6 0.507227D+00 -0.294798 -0.678797 Vib (Bot) 7 0.374562D+00 -0.426476 -0.981998 Vib (Bot) 8 0.374328D+00 -0.426748 -0.982623 Vib (Bot) 9 0.374265D+00 -0.426821 -0.982792 Vib (V=0) 0.927414D+01 0.967274 2.227230 Vib (V=0) 1 0.170774D+01 0.232421 0.535170 Vib (V=0) 2 0.133061D+01 0.124050 0.285635 Vib (V=0) 3 0.133017D+01 0.123906 0.285305 Vib (V=0) 4 0.132885D+01 0.123476 0.284313 Vib (V=0) 5 0.121253D+01 0.083692 0.192709 Vib (V=0) 6 0.121224D+01 0.083587 0.192466 Vib (V=0) 7 0.112474D+01 0.051051 0.117549 Vib (V=0) 8 0.112460D+01 0.050997 0.117425 Vib (V=0) 9 0.112456D+01 0.050982 0.117391 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874897D+05 4.941957 11.379276 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023921 -0.000033588 0.000058184 2 1 0.000011246 -0.000015718 -0.000004813 3 1 -0.000017306 -0.000002220 0.000000074 4 1 0.000008708 0.000015130 0.000010036 5 6 -0.000025723 -0.000025634 -0.000059447 6 1 0.000010518 -0.000014768 0.000009916 7 1 0.000014190 0.000011904 -0.000006656 8 1 -0.000015280 0.000003411 0.000013247 9 6 -0.000014072 0.000061028 0.000007113 10 1 0.000008026 0.000005160 -0.000019273 11 1 0.000008414 0.000004599 0.000016532 12 1 -0.000023653 0.000000071 0.000000769 13 6 0.000061455 -0.000002378 0.000003814 14 1 0.000003256 0.000012230 0.000016336 15 1 -0.000004003 0.000012212 -0.000017911 16 1 0.000004756 -0.000023929 -0.000002822 17 7 -0.000006612 -0.000007512 -0.000025101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061455 RMS 0.000021550 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076080 RMS 0.000017287 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00160 0.00385 0.00386 0.00388 0.04777 Eigenvalues --- 0.04777 0.04777 0.04869 0.04869 0.04870 Eigenvalues --- 0.04942 0.04942 0.05223 0.05225 0.05228 Eigenvalues --- 0.12617 0.12621 0.12623 0.13220 0.13238 Eigenvalues --- 0.14413 0.16751 0.16755 0.16757 0.18166 Eigenvalues --- 0.18173 0.18178 0.19913 0.19917 0.29088 Eigenvalues --- 0.29097 0.29110 0.32997 0.35037 0.35037 Eigenvalues --- 0.35038 0.35130 0.35130 0.35236 0.35237 Eigenvalues --- 0.35237 0.35621 0.35622 0.35622 0.35721 Angle between quadratic step and forces= 74.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032059 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06016 -0.00002 0.00000 -0.00005 -0.00005 2.06011 R2 2.06016 -0.00002 0.00000 -0.00005 -0.00005 2.06011 R3 2.06016 -0.00002 0.00000 -0.00004 -0.00004 2.06011 R4 2.85265 -0.00008 0.00000 -0.00028 -0.00028 2.85237 R5 2.06017 -0.00002 0.00000 -0.00005 -0.00005 2.06012 R6 2.06017 -0.00002 0.00000 -0.00004 -0.00004 2.06013 R7 2.06016 -0.00001 0.00000 -0.00003 -0.00003 2.06012 R8 2.85264 -0.00005 0.00000 -0.00020 -0.00020 2.85244 R9 2.06016 -0.00002 0.00000 -0.00006 -0.00006 2.06010 R10 2.06017 -0.00002 0.00000 -0.00005 -0.00005 2.06012 R11 2.06017 -0.00002 0.00000 -0.00006 -0.00006 2.06011 R12 2.85263 -0.00007 0.00000 -0.00026 -0.00026 2.85236 R13 2.06016 -0.00002 0.00000 -0.00005 -0.00005 2.06011 R14 2.06016 -0.00002 0.00000 -0.00005 -0.00005 2.06011 R15 2.06017 -0.00002 0.00000 -0.00006 -0.00006 2.06011 R16 2.85264 -0.00007 0.00000 -0.00025 -0.00025 2.85239 A1 1.92073 0.00000 0.00000 -0.00006 -0.00006 1.92067 A2 1.92071 -0.00001 0.00000 -0.00008 -0.00008 1.92064 A3 1.90042 0.00001 0.00000 0.00009 0.00009 1.90051 A4 1.92073 0.00000 0.00000 -0.00006 -0.00006 1.92066 A5 1.90045 0.00000 0.00000 0.00001 0.00001 1.90046 A6 1.90043 0.00001 0.00000 0.00010 0.00010 1.90053 A7 1.92070 -0.00001 0.00000 -0.00007 -0.00007 1.92064 A8 1.92072 -0.00001 0.00000 -0.00008 -0.00008 1.92064 A9 1.90043 0.00001 0.00000 0.00012 0.00012 1.90055 A10 1.92075 -0.00001 0.00000 -0.00016 -0.00016 1.92059 A11 1.90044 0.00001 0.00000 0.00009 0.00009 1.90054 A12 1.90041 0.00001 0.00000 0.00010 0.00010 1.90051 A13 1.92073 -0.00001 0.00000 -0.00007 -0.00007 1.92066 A14 1.92070 0.00000 0.00000 -0.00004 -0.00004 1.92066 A15 1.90041 0.00001 0.00000 0.00008 0.00008 1.90049 A16 1.92070 0.00000 0.00000 -0.00005 -0.00005 1.92065 A17 1.90046 0.00001 0.00000 0.00007 0.00007 1.90053 A18 1.90047 0.00000 0.00000 0.00002 0.00002 1.90049 A19 1.92070 -0.00001 0.00000 -0.00005 -0.00005 1.92066 A20 1.92074 0.00000 0.00000 -0.00009 -0.00009 1.92065 A21 1.90046 0.00000 0.00000 0.00005 0.00005 1.90051 A22 1.92072 -0.00001 0.00000 -0.00007 -0.00007 1.92065 A23 1.90039 0.00001 0.00000 0.00012 0.00012 1.90051 A24 1.90045 0.00000 0.00000 0.00004 0.00004 1.90049 A25 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91060 A26 1.91067 0.00000 0.00000 -0.00001 -0.00001 1.91066 A27 1.91063 0.00000 0.00000 0.00003 0.00003 1.91066 A28 1.91064 0.00000 0.00000 -0.00005 -0.00005 1.91059 A29 1.91061 0.00000 0.00000 0.00001 0.00001 1.91062 A30 1.91062 0.00000 0.00000 0.00005 0.00005 1.91066 D1 -1.04771 0.00000 0.00000 0.00057 0.00057 -1.04714 D2 3.14105 0.00001 0.00000 0.00065 0.00065 -3.14148 D3 1.04666 0.00000 0.00000 0.00058 0.00058 1.04724 D4 1.04670 0.00000 0.00000 0.00055 0.00055 1.04725 D5 -1.04773 0.00000 0.00000 0.00064 0.00064 -1.04709 D6 3.14106 0.00000 0.00000 0.00057 0.00057 -3.14155 D7 3.14110 0.00000 0.00000 0.00055 0.00055 -3.14153 D8 1.04668 0.00000 0.00000 0.00063 0.00063 1.04731 D9 -1.04772 0.00000 0.00000 0.00056 0.00056 -1.04716 D10 1.04701 0.00000 0.00000 0.00041 0.00041 1.04743 D11 3.14146 0.00000 0.00000 0.00035 0.00035 -3.14138 D12 -1.04736 0.00000 0.00000 0.00039 0.00039 -1.04697 D13 3.14140 0.00000 0.00000 0.00045 0.00045 -3.14134 D14 -1.04735 0.00000 0.00000 0.00039 0.00039 -1.04695 D15 1.04702 0.00000 0.00000 0.00043 0.00043 1.04745 D16 -1.04737 0.00000 0.00000 0.00038 0.00038 -1.04699 D17 1.04708 0.00000 0.00000 0.00032 0.00032 1.04739 D18 3.14144 0.00000 0.00000 0.00035 0.00035 -3.14139 D19 3.14139 0.00000 0.00000 0.00022 0.00022 -3.14157 D20 1.04697 0.00000 0.00000 0.00030 0.00030 1.04727 D21 -1.04739 0.00000 0.00000 0.00029 0.00029 -1.04710 D22 -1.04740 0.00000 0.00000 0.00023 0.00023 -1.04717 D23 3.14137 0.00000 0.00000 0.00030 0.00030 -3.14151 D24 1.04701 0.00000 0.00000 0.00029 0.00029 1.04730 D25 1.04701 0.00000 0.00000 0.00022 0.00022 1.04723 D26 -1.04740 0.00000 0.00000 0.00029 0.00029 -1.04711 D27 3.14142 0.00000 0.00000 0.00028 0.00028 -3.14149 D28 1.04698 0.00000 0.00000 0.00032 0.00032 1.04730 D29 3.14135 0.00000 0.00000 0.00031 0.00031 -3.14152 D30 -1.04745 0.00000 0.00000 0.00028 0.00028 -1.04716 D31 3.14134 0.00000 0.00000 0.00036 0.00036 -3.14148 D32 -1.04747 0.00000 0.00000 0.00035 0.00035 -1.04712 D33 1.04691 0.00000 0.00000 0.00033 0.00033 1.04724 D34 -1.04746 0.00000 0.00000 0.00037 0.00037 -1.04709 D35 1.04691 0.00000 0.00000 0.00036 0.00036 1.04728 D36 3.14130 0.00000 0.00000 0.00034 0.00034 -3.14155 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001121 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-5.407490D-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) 1.5096 -DE/DX = -0.0001 ! ! 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) 1.5095 -DE/DX = -0.0001 ! ! 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) 1.5095 -DE/DX = -0.0001 ! ! 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) 1.5096 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.0497 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0488 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8862 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0495 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8875 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8864 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0483 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0493 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8868 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0509 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8875 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8855 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0494 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0481 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8853 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.048 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8884 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.889 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0481 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0501 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8884 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0494 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8843 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8879 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4708 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4734 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4711 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4718 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.47 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4702 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -60.0291 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -180.0309 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 59.9691 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 59.9715 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -60.0303 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -180.0303 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -180.028 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 59.9702 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -60.0298 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9895 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -180.0077 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -60.0093 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -180.0113 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.0085 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 59.9899 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0098 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 59.993 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) -180.0086 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) -180.0116 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 59.9871 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0111 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0113 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -180.0126 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9892 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 59.9893 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.0119 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -180.0102 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 59.9876 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -180.0137 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -60.0143 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -180.0143 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -60.0156 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 59.9838 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -60.015 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 59.9837 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -180.0169 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)|JO41 6|10-May-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LY P/6-31G(d,p) Freq||JOCD_NCH34_FREQ||1,1|C,0.4413064768,1.2224425375,-1 .2317450038|H,0.0721647676,2.2481896022,-1.2224271139|H,1.5314373303,1 .2174288981,-1.221801932|H,0.0731959204,0.7007774411,-2.1154147806|C,0 .4411526085,1.2225328135,1.2333406837|H,0.0725968792,2.2484932817,1.22 35518412|H,0.0723645766,0.7013549631,2.1170197905|H,1.531285304,1.2169 023292,1.223841899|C,0.4413457182,-0.9123611767,0.0009069606|H,0.07285 24391,-1.4168704822,0.8943261449|H,0.0726461959,-1.4171390561,-0.89227 85846|H,1.531485481,-0.9012369121,0.0007787457|C,-1.571448408,0.510740 045,0.0007213749|H,-1.9242950172,-0.0048530825,-0.8926865397|H,-1.9243 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File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 12:00:59 2018.