Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13044. 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 21-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hw4717\Desktop\3rdyearlab\jun_nch3_4_opt.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(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=-5/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; --------------- jun N(CH3)4 opt --------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.75173 -2.44742 1.2574 H 2.82173 -2.44913 1.25838 H 1.39668 -1.43805 1.25643 H 1.39346 -2.95069 2.13106 C 1.75171 -4.62531 0. H 1.39534 -5.1296 0.87384 H 1.39472 -5.12981 -0.87346 H 2.82171 -4.62532 -0.00038 C -0.30161 -3.17336 0. H -0.65826 -2.16455 0.00026 H -0.65828 -3.67753 -0.87378 H -0.65828 -3.67798 0.87352 C 1.75173 -2.44742 -1.2574 H 2.82173 -2.44726 -1.25731 H 1.39522 -2.95193 -2.13106 H 1.39492 -1.43867 -1.2575 N 1.23839 -3.17337 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4713 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 59.8889 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 179.8889 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.1111 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 179.8889 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.1111 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 59.8889 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -60.1111 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 59.8889 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.8889 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9785 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.0214 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 179.9786 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9786 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 59.9786 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0214 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0214 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 179.9786 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 59.9786 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9855 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9855 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0145 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.9855 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0145 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9855 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0145 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.9855 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) -60.0112 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 179.9888 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 179.9888 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 59.9888 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0112 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.0112 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 179.9888 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.9888 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 1.751732 -2.447418 1.257405 2 1 0 2.821730 -2.449125 1.258383 3 1 0 1.396676 -1.438045 1.256428 4 1 0 1.393463 -2.950686 2.131055 5 6 0 1.751706 -4.625307 0.000000 6 1 0 1.395341 -5.129596 0.873840 7 1 0 1.394725 -5.129814 -0.873463 8 1 0 2.821706 -4.625320 -0.000378 9 6 0 -0.301610 -3.173356 0.000000 10 1 0 -0.658264 -2.164545 0.000255 11 1 0 -0.658282 -3.677533 -0.873779 12 1 0 -0.658283 -3.677975 0.873524 13 6 0 1.751732 -2.447418 -1.257405 14 1 0 2.821732 -2.447261 -1.257306 15 1 0 1.395220 -2.951931 -2.131056 16 1 0 1.394917 -1.438665 -1.257504 17 7 0 1.238390 -3.173375 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 2.732077 3.444313 2.733878 0.000000 6 H 2.732803 3.060618 3.711323 2.515599 1.070000 7 H 3.444314 3.710418 4.262111 3.711567 1.070000 8 H 2.733151 2.514021 3.710659 3.063867 1.070000 9 C 2.514809 3.444313 2.733878 2.732078 2.514810 10 H 2.732860 3.711365 2.515660 3.060704 3.444314 11 H 3.444314 4.262111 3.711595 3.710390 2.733095 12 H 2.733095 3.710618 3.063781 2.513961 2.732861 13 C 2.514810 2.733878 2.732079 3.444314 2.514809 14 H 2.732887 2.515690 3.060745 3.711385 2.733068 15 H 3.444314 3.711609 3.710377 4.262112 2.732886 16 H 2.733069 3.063742 2.513932 3.710599 3.444314 17 N 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.733151 2.732804 3.444314 0.000000 10 H 3.711060 3.710925 4.262112 1.070000 0.000000 11 H 3.062683 2.514748 3.710990 1.070000 1.747303 12 H 2.514871 3.061803 3.710995 1.070000 1.747303 13 C 3.444314 2.733151 2.732804 2.514809 2.733095 14 H 3.710970 3.062642 2.514719 3.444314 3.711032 15 H 3.711014 2.514899 3.061843 2.733068 3.062558 16 H 4.262112 3.711073 3.710911 2.732887 2.514839 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 3.710952 4.262112 1.070000 0.000000 15 H 2.514780 3.710999 1.070000 1.747303 0.000000 16 H 3.061928 3.710986 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 -0.875909 -0.169849 -1.255203 2 1 0 -1.313859 -1.146117 -1.255079 3 1 0 -1.650356 0.568476 -1.252276 4 1 0 -0.272098 -0.049917 -2.130377 5 6 0 1.112944 -1.064400 -0.002803 6 1 0 1.716904 -0.946624 -0.878166 7 1 0 1.721756 -0.946151 0.869130 8 1 0 0.673453 -2.039974 -0.001318 9 6 0 0.632541 1.404098 -0.001593 10 1 0 -0.140740 2.143648 0.000099 11 1 0 1.240926 1.522200 0.870657 12 1 0 1.236929 1.522019 -0.876641 13 6 0 -0.869576 -0.169849 1.259599 14 1 0 -1.309225 -1.145353 1.260607 15 1 0 -0.260952 -0.052031 2.131720 16 1 0 -1.642737 0.569825 1.261645 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684125 4.4684121 4.4684107 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 210.8242935625 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -214.175564864 A.U. after 12 cycles NFock= 12 Conv=0.40D-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 -10.40919 -10.40918 -10.40918 -10.40917 Alpha occ. eigenvalues -- -1.17609 -0.92246 -0.92246 -0.92245 -0.81420 Alpha occ. eigenvalues -- -0.69462 -0.69462 -0.69461 -0.62284 -0.62284 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 -0.00422 -0.00422 Alpha virt. eigenvalues -- -0.00224 -0.00224 -0.00224 0.04390 0.04390 Alpha virt. eigenvalues -- 0.04391 0.28361 0.28361 0.28362 0.29124 Alpha virt. eigenvalues -- 0.29125 0.35878 0.45574 0.45574 0.45574 Alpha virt. eigenvalues -- 0.55072 0.55072 0.55073 0.63064 0.63064 Alpha virt. eigenvalues -- 0.63065 0.67941 0.67941 0.67942 0.68890 Alpha virt. eigenvalues -- 0.73889 0.74433 0.74433 0.74435 0.75232 Alpha virt. eigenvalues -- 0.75233 0.79521 0.79521 0.79521 1.04327 Alpha virt. eigenvalues -- 1.04327 1.25414 1.25415 1.25417 1.28720 Alpha virt. eigenvalues -- 1.28720 1.28721 1.56841 1.58955 1.58955 Alpha virt. eigenvalues -- 1.58956 1.63148 1.63148 1.66321 1.66321 Alpha virt. eigenvalues -- 1.66323 1.84098 1.84098 1.84098 1.84821 Alpha virt. eigenvalues -- 1.89539 1.89539 1.89540 1.89767 1.94452 Alpha virt. eigenvalues -- 1.94452 1.95061 1.95061 1.95061 2.12428 Alpha virt. eigenvalues -- 2.12428 2.12429 2.22158 2.22158 2.22159 Alpha virt. eigenvalues -- 2.40682 2.40682 2.44533 2.44533 2.44534 Alpha virt. eigenvalues -- 2.50330 2.51642 2.51642 2.51642 2.70666 Alpha virt. eigenvalues -- 2.70666 2.70667 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 3.26951 Alpha virt. eigenvalues -- 3.26952 3.26952 3.35690 3.35691 3.92047 Alpha virt. eigenvalues -- 4.28929 4.32958 4.32958 4.32960 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64892 -10.40919 -10.40918 -10.40918 -10.40917 1 1 C 1S -0.00001 -0.29481 -0.69279 -0.41786 0.49446 2 2S -0.00005 -0.01500 -0.03517 -0.02116 0.02437 3 2PX 0.00014 -0.00024 -0.00025 -0.00024 0.00017 4 2PY 0.00003 0.00007 -0.00004 -0.00016 0.00002 5 2PZ 0.00020 -0.00015 -0.00052 -0.00023 0.00024 6 3S -0.00019 0.00530 0.01212 0.00713 -0.00578 7 3PX -0.00004 0.00121 -0.00004 0.00082 0.00018 8 3PY -0.00001 -0.00086 -0.00009 0.00121 0.00016 9 3PZ -0.00005 -0.00008 0.00142 0.00001 0.00027 10 4XX 0.00010 0.00267 0.00614 0.00375 -0.00461 11 4YY 0.00001 0.00259 0.00610 0.00374 -0.00460 12 4ZZ 0.00019 0.00259 0.00629 0.00372 -0.00462 13 4XY 0.00002 -0.00005 0.00001 0.00007 0.00000 14 4XZ 0.00014 0.00008 0.00007 0.00008 -0.00002 15 4YZ 0.00003 -0.00003 0.00001 0.00006 0.00000 16 2 H 1S -0.00001 -0.00006 -0.00005 0.00015 -0.00013 17 2S -0.00003 -0.00109 -0.00217 -0.00040 0.00120 18 3PX -0.00003 -0.00007 0.00005 0.00001 -0.00002 19 3PY -0.00002 0.00008 0.00009 0.00007 -0.00004 20 3PZ -0.00003 0.00001 -0.00009 0.00000 -0.00002 21 3 H 1S -0.00001 0.00013 -0.00004 -0.00004 -0.00015 22 2S -0.00003 -0.00006 -0.00209 -0.00139 0.00109 23 3PX -0.00003 0.00003 0.00008 -0.00003 -0.00004 24 3PY 0.00000 -0.00005 -0.00006 -0.00011 0.00002 25 3PZ -0.00003 0.00001 -0.00009 0.00001 -0.00002 26 4 H 1S -0.00001 -0.00010 0.00009 -0.00008 -0.00015 27 2S -0.00003 -0.00130 -0.00141 -0.00159 0.00114 28 3PX -0.00002 -0.00008 -0.00010 -0.00006 0.00001 29 3PY 0.00000 0.00006 -0.00001 -0.00009 -0.00001 30 3PZ -0.00005 0.00000 0.00007 0.00002 -0.00005 31 5 C 1S -0.00001 0.87427 0.03837 -0.15677 0.44222 32 2S -0.00005 0.04433 0.00194 -0.00791 0.02172 33 2PX -0.00018 -0.00053 -0.00002 -0.00002 -0.00019 34 2PY 0.00017 0.00048 0.00003 -0.00020 0.00017 35 2PZ 0.00000 0.00001 -0.00016 -0.00001 0.00000 36 3S -0.00019 -0.01512 -0.00064 0.00257 -0.00486 37 3PX 0.00005 0.00113 0.00000 0.00089 -0.00025 38 3PY -0.00005 -0.00076 -0.00008 0.00119 0.00034 39 3PZ 0.00000 -0.00005 0.00149 0.00006 -0.00001 40 4XX 0.00015 -0.00786 -0.00034 0.00135 -0.00415 41 4YY 0.00014 -0.00783 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3PX 0.00000 0.00000 0.00020 109 3PY 0.00000 0.00000 0.00000 0.00044 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 111 15 H 1S -0.00045 -0.00567 0.00005 0.00002 0.00005 112 2S -0.00567 -0.01315 0.00010 -0.00006 0.00015 113 3PX 0.00003 0.00004 0.00000 0.00000 0.00000 114 3PY 0.00007 0.00021 0.00000 0.00000 0.00000 115 3PZ 0.00001 -0.00005 0.00000 0.00000 0.00000 116 16 H 1S -0.00045 -0.00567 0.00002 0.00010 0.00000 117 2S -0.00567 -0.01315 0.00006 0.00013 0.00000 118 3PX -0.00001 -0.00005 0.00000 0.00000 0.00000 119 3PY 0.00012 0.00024 0.00000 0.00001 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00005 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00091 0.00000 0.00000 0.00000 123 2PX -0.00010 -0.00160 0.00000 0.00000 0.00000 124 2PY -0.00009 -0.00160 0.00000 0.00000 0.00000 125 2PZ -0.00008 -0.00119 0.00000 0.00000 0.00001 126 3S -0.00186 -0.00412 0.00001 -0.00003 0.00004 127 3PX -0.00152 -0.00445 0.00002 -0.00001 0.00007 128 3PY -0.00076 -0.00368 0.00001 0.00000 0.00001 129 3PZ -0.00173 -0.00391 0.00005 -0.00002 0.00005 130 4XX 0.00001 0.00004 0.00000 0.00000 0.00000 131 4YY 0.00001 0.00030 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00027 0.00000 0.00000 0.00000 133 4XY 0.00004 0.00015 0.00000 0.00000 0.00000 134 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00004 0.00010 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21627 112 2S 0.09070 0.09798 113 3PX 0.00000 0.00000 0.00022 114 3PY 0.00000 0.00000 0.00000 0.00015 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 116 16 H 1S -0.00045 -0.00567 0.00008 0.00003 0.00001 117 2S -0.00567 -0.01315 0.00015 0.00010 -0.00005 118 3PX 0.00007 0.00009 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 120 3PZ 0.00005 0.00015 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00005 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00091 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ -0.00026 -0.00442 0.00000 0.00000 0.00002 126 3S -0.00185 -0.00412 0.00001 0.00000 0.00001 127 3PX -0.00017 -0.00010 -0.00003 0.00000 0.00001 128 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 129 3PZ -0.00383 -0.01193 0.00003 0.00000 0.00017 130 4XX -0.00001 -0.00020 0.00000 0.00000 0.00000 131 4YY 0.00000 -0.00010 0.00000 0.00000 0.00000 132 4ZZ 0.00013 0.00067 0.00000 0.00000 0.00001 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ -0.00001 -0.00005 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21628 117 2S 0.09071 0.09799 118 3PX 0.00000 0.00000 0.00034 119 3PY 0.00000 0.00000 0.00000 0.00031 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 121 17 N 1S 0.00000 0.00005 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00091 0.00000 0.00000 0.00000 123 2PX -0.00016 -0.00272 0.00000 0.00000 0.00001 124 2PY -0.00002 -0.00047 0.00000 0.00000 0.00000 125 2PZ -0.00008 -0.00119 0.00001 0.00000 0.00001 126 3S -0.00186 -0.00412 -0.00001 -0.00002 0.00004 127 3PX -0.00217 -0.00715 0.00004 -0.00001 0.00009 128 3PY -0.00010 -0.00097 0.00000 0.00000 -0.00001 129 3PZ -0.00173 -0.00392 0.00005 -0.00002 0.00005 130 4XX 0.00005 0.00036 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00003 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00027 0.00000 0.00000 0.00000 133 4XY 0.00002 0.00009 0.00000 0.00000 0.00000 134 4XZ 0.00005 0.00006 0.00000 0.00000 0.00000 135 4YZ 0.00001 0.00004 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.06018 122 2S -0.02662 0.40150 123 2PX 0.00000 0.00000 0.52479 124 2PY 0.00000 0.00000 0.00000 0.52475 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.52475 126 3S -0.03930 0.39032 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15999 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.16001 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.16001 130 4XX -0.00068 -0.00437 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00437 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00437 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64567 127 3PX 0.00000 0.18279 128 3PY 0.00000 0.00000 0.18284 129 3PZ 0.00000 0.00000 0.00000 0.18283 130 4XX -0.00561 0.00000 0.00000 0.00000 0.00110 131 4YY -0.00561 0.00000 0.00000 0.00000 -0.00006 132 4ZZ -0.00561 0.00000 0.00000 0.00000 -0.00006 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00145 132 4ZZ -0.00017 0.00142 133 4XY 0.00000 0.00000 0.00125 134 4XZ 0.00000 0.00000 0.00000 0.00128 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00082 Gross orbital populations: 1 1 1 C 1S 1.99205 2 2S 0.69606 3 2PX 0.70284 4 2PY 0.77426 5 2PZ 0.62467 6 3S 0.59887 7 3PX 0.27177 8 3PY 0.34245 9 3PZ 0.19435 10 4XX -0.01177 11 4YY -0.00865 12 4ZZ -0.00575 13 4XY 0.00932 14 4XZ 0.01254 15 4YZ 0.00201 16 2 H 1S 0.53266 17 2S 0.27167 18 3PX 0.00338 19 3PY 0.00717 20 3PZ 0.00181 21 3 H 1S 0.53266 22 2S 0.27168 23 3PX 0.00554 24 3PY 0.00502 25 3PZ 0.00181 26 4 H 1S 0.53266 27 2S 0.27166 28 3PX 0.00353 29 3PY 0.00257 30 3PZ 0.00627 31 5 C 1S 1.99205 32 2S 0.69607 33 2PX 0.65724 34 2PY 0.66747 35 2PZ 0.77704 36 3S 0.59886 37 3PX 0.22663 38 3PY 0.23672 39 3PZ 0.34522 40 4XX -0.01071 41 4YY -0.00657 42 4ZZ -0.00903 43 4XY 0.01209 44 4XZ 0.01039 45 4YZ 0.00151 46 6 H 1S 0.53266 47 2S 0.27168 48 3PX 0.00420 49 3PY 0.00199 50 3PZ 0.00618 51 7 H 1S 0.53266 52 2S 0.27168 53 3PX 0.00423 54 3PY 0.00199 55 3PZ 0.00615 56 8 H 1S 0.53266 57 2S 0.27166 58 3PX 0.00253 59 3PY 0.00731 60 3PZ 0.00253 61 9 C 1S 1.99205 62 2S 0.69606 63 2PX 0.73835 64 2PY 0.58638 65 2PZ 0.77705 66 3S 0.59889 67 3PX 0.30692 68 3PY 0.15644 69 3PZ 0.34522 70 4XX -0.01247 71 4YY -0.00425 72 4ZZ -0.00902 73 4XY 0.01154 74 4XZ 0.00959 75 4YZ 0.00232 76 10 H 1S 0.53266 77 2S 0.27166 78 3PX 0.00483 79 3PY 0.00500 80 3PZ 0.00253 81 11 H 1S 0.53266 82 2S 0.27167 83 3PX 0.00439 84 3PY 0.00182 85 3PZ 0.00615 86 12 H 1S 0.53266 87 2S 0.27167 88 3PX 0.00437 89 3PY 0.00182 90 3PZ 0.00617 91 13 C 1S 1.99205 92 2S 0.69606 93 2PX 0.70391 94 2PY 0.77426 95 2PZ 0.62360 96 3S 0.59888 97 3PX 0.27283 98 3PY 0.34245 99 3PZ 0.19329 100 4XX -0.01180 101 4YY -0.00866 102 4ZZ -0.00572 103 4XY 0.00932 104 4XZ 0.01253 105 4YZ 0.00202 106 14 H 1S 0.53266 107 2S 0.27167 108 3PX 0.00339 109 3PY 0.00717 110 3PZ 0.00181 111 15 H 1S 0.53266 112 2S 0.27166 113 3PX 0.00356 114 3PY 0.00257 115 3PZ 0.00624 116 16 H 1S 0.53266 117 2S 0.27168 118 3PX 0.00553 119 3PY 0.00503 120 3PZ 0.00181 121 17 N 1S 1.99181 122 2S 0.77972 123 2PX 0.81268 124 2PY 0.81264 125 2PZ 0.81264 126 3S 0.91224 127 3PX 0.42626 128 3PY 0.42634 129 3PZ 0.42633 130 4XX -0.00496 131 4YY -0.00281 132 4ZZ -0.00297 133 4XY 0.01109 134 4XZ 0.01141 135 4YZ 0.00710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904585 0.392621 0.392627 0.392625 -0.041105 -0.002397 2 H 0.392621 0.496435 -0.024317 -0.024312 -0.002405 -0.000332 3 H 0.392627 -0.024317 0.496435 -0.024314 0.003392 0.000004 4 H 0.392625 -0.024312 -0.024314 0.496417 -0.002403 0.002698 5 C -0.041105 -0.002405 0.003392 -0.002403 4.904538 0.392626 6 H -0.002397 -0.000332 0.000004 0.002698 0.392626 0.496442 7 H 0.003392 0.000004 -0.000165 0.000003 0.392626 -0.024320 8 H -0.002411 0.002707 0.000004 -0.000329 0.392621 -0.024314 9 C -0.041135 0.003393 -0.002402 -0.002406 -0.041126 -0.002404 10 H -0.002396 0.000004 0.002699 -0.000332 0.003393 0.000004 11 H 0.003393 -0.000165 0.000003 0.000004 -0.002406 -0.000330 12 H -0.002411 0.000004 -0.000329 0.002708 -0.002402 0.002703 13 C -0.041125 -0.002402 -0.002405 0.003393 -0.041106 0.003393 14 H -0.002396 0.002699 -0.000332 0.000004 -0.002405 0.000004 15 H 0.003393 0.000003 0.000004 -0.000165 -0.002402 0.000004 16 H -0.002411 -0.000329 0.002709 0.000004 0.003392 -0.000165 17 N 0.240175 -0.026906 -0.026906 -0.026908 0.240173 -0.026910 7 8 9 10 11 12 1 C 0.003392 -0.002411 -0.041135 -0.002396 0.003393 -0.002411 2 H 0.000004 0.002707 0.003393 0.000004 -0.000165 0.000004 3 H -0.000165 0.000004 -0.002402 0.002699 0.000003 -0.000329 4 H 0.000003 -0.000329 -0.002406 -0.000332 0.000004 0.002708 5 C 0.392626 0.392621 -0.041126 0.003393 -0.002406 -0.002402 6 H -0.024320 -0.024314 -0.002404 0.000004 -0.000330 0.002703 7 H 0.496440 -0.024312 -0.002402 0.000004 0.002704 -0.000331 8 H -0.024312 0.496425 0.003393 -0.000165 0.000004 0.000004 9 C -0.002402 0.003393 4.904627 0.392628 0.392623 0.392623 10 H 0.000004 -0.000165 0.392628 0.496411 -0.024314 -0.024313 11 H 0.002704 0.000004 0.392623 -0.024314 0.496428 -0.024314 12 H -0.000331 0.000004 0.392623 -0.024313 -0.024314 0.496427 13 C -0.002406 -0.002403 -0.041135 -0.002405 -0.002402 0.003393 14 H -0.000330 0.002703 0.003393 0.000004 0.000004 -0.000165 15 H 0.002702 -0.000331 -0.002406 -0.000330 0.002703 0.000004 16 H 0.000004 0.000004 -0.002402 0.002703 -0.000331 0.000004 17 N -0.026907 -0.026907 0.240187 -0.026909 -0.026904 -0.026903 13 14 15 16 17 1 C -0.041125 -0.002396 0.003393 -0.002411 0.240175 2 H -0.002402 0.002699 0.000003 -0.000329 -0.026906 3 H -0.002405 -0.000332 0.000004 0.002709 -0.026906 4 H 0.003393 0.000004 -0.000165 0.000004 -0.026908 5 C -0.041106 -0.002405 -0.002402 0.003392 0.240173 6 H 0.003393 0.000004 0.000004 -0.000165 -0.026910 7 H -0.002406 -0.000330 0.002702 0.000004 -0.026907 8 H -0.002403 0.002703 -0.000331 0.000004 -0.026907 9 C -0.041135 0.003393 -0.002406 -0.002402 0.240187 10 H -0.002405 0.000004 -0.000330 0.002703 -0.026909 11 H -0.002402 0.000004 0.002703 -0.000331 -0.026904 12 H 0.003393 -0.000165 0.000004 0.000004 -0.026903 13 C 4.904592 0.392621 0.392625 0.392627 0.240179 14 H 0.392621 0.496434 -0.024314 -0.024316 -0.026908 15 H 0.392625 -0.024314 0.496416 -0.024313 -0.026909 16 H 0.392627 -0.024316 -0.024313 0.496431 -0.026904 17 N 0.240179 -0.026908 -0.026909 -0.026904 6.781680 Mulliken charges: 1 1 C -0.195024 2 H 0.183299 3 H 0.183292 4 H 0.183312 5 C -0.195002 6 H 0.183295 7 H 0.183292 8 H 0.183309 9 C -0.195048 10 H 0.183315 11 H 0.183299 12 H 0.183298 13 C -0.195033 14 H 0.183302 15 H 0.183314 16 H 0.183293 17 N -0.419513 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354879 5 C 0.354894 9 C 0.354865 13 C 0.354876 17 N -0.419513 Electronic spatial extent (au): = 457.7303 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4231 YY= -25.4229 ZZ= -25.4229 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0001 YY= 0.0000 ZZ= 0.0001 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2049 YYY= 1.0568 ZZZ= 0.0140 XYY= 1.6795 XXY= -0.6911 XXZ= -0.0092 XZZ= -1.8843 YZZ= -0.3653 YYZ= -0.0047 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.8789 YYYY= -172.5940 ZZZZ= -173.2880 XXXY= -3.5583 XXXZ= 0.0446 YYYX= 1.6754 YYYZ= 0.0009 ZZZX= -0.0217 ZZZY= -0.0198 XXYY= -55.4854 XXZZ= -54.7914 YYZZ= -64.0742 XXYZ= 0.0189 YYXZ= -0.0229 ZZXY= 1.8827 N-N= 2.108242935625D+02 E-N=-9.072955634667D+02 KE= 2.121355606523D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648920 21.962554 2 O -10.409187 15.883691 3 O -10.409185 15.883701 4 O -10.409184 15.883688 5 O -10.409166 15.879854 6 O -1.176095 1.762023 7 O -0.922458 1.415513 8 O -0.922457 1.415514 9 O -0.922451 1.415527 10 O -0.814203 1.508116 11 O -0.694616 1.199479 12 O -0.694616 1.199483 13 O -0.694610 1.199496 14 O -0.622836 1.016522 15 O -0.622836 1.016519 16 O -0.584942 1.130330 17 O -0.584941 1.130331 18 O -0.584938 1.130334 19 O -0.577504 1.345027 20 O -0.577504 1.345026 21 O -0.577504 1.345051 22 V -0.133051 1.289013 23 V -0.076422 1.730240 24 V -0.065033 1.501771 25 V -0.065032 1.501714 26 V -0.065030 1.501787 27 V -0.027278 1.280347 28 V -0.027277 1.280447 29 V -0.027277 1.280447 30 V -0.004225 0.905266 31 V -0.004217 0.905373 32 V -0.002244 1.132458 33 V -0.002243 1.132313 34 V -0.002240 1.132245 35 V 0.043902 1.057522 36 V 0.043904 1.057524 37 V 0.043906 1.057533 38 V 0.283612 1.780173 39 V 0.283615 1.780176 40 V 0.283620 1.780181 41 V 0.291238 1.596951 42 V 0.291248 1.596921 43 V 0.358785 2.423747 44 V 0.455738 1.838696 45 V 0.455739 1.838660 46 V 0.455740 1.838686 47 V 0.550717 2.637274 48 V 0.550721 2.637271 49 V 0.550733 2.637261 50 V 0.630638 2.062696 51 V 0.630640 2.062704 52 V 0.630649 2.062755 53 V 0.679412 2.180559 54 V 0.679413 2.180546 55 V 0.679416 2.180489 56 V 0.688901 2.318546 57 V 0.738889 2.173946 58 V 0.744328 2.544203 59 V 0.744330 2.544209 60 V 0.744351 2.544201 61 V 0.752325 2.443016 62 V 0.752330 2.443010 63 V 0.795208 2.569440 64 V 0.795208 2.569439 65 V 0.795210 2.569439 66 V 1.043271 2.353734 67 V 1.043272 2.353735 68 V 1.254138 2.457074 69 V 1.254149 2.457069 70 V 1.254168 2.457058 71 V 1.287198 2.543637 72 V 1.287199 2.543635 73 V 1.287206 2.543633 74 V 1.568414 3.295060 75 V 1.589553 3.108909 76 V 1.589553 3.108907 77 V 1.589556 3.108841 78 V 1.631481 2.938011 79 V 1.631481 2.938003 80 V 1.663208 3.347599 81 V 1.663212 3.347605 82 V 1.663233 3.347694 83 V 1.840979 2.877876 84 V 1.840980 2.877878 85 V 1.840980 2.877878 86 V 1.848208 2.850829 87 V 1.895390 3.233691 88 V 1.895392 3.233691 89 V 1.895395 3.233688 90 V 1.897674 3.598749 91 V 1.944519 3.157400 92 V 1.944521 3.157396 93 V 1.950612 3.282763 94 V 1.950613 3.282764 95 V 1.950614 3.282765 96 V 2.124282 3.481386 97 V 2.124283 3.481388 98 V 2.124286 3.481391 99 V 2.221577 3.343100 100 V 2.221579 3.343099 101 V 2.221587 3.343100 102 V 2.406816 3.704500 103 V 2.406817 3.704497 104 V 2.445327 3.717522 105 V 2.445332 3.717529 106 V 2.445338 3.717538 107 V 2.503296 3.605776 108 V 2.516415 3.743928 109 V 2.516416 3.743926 110 V 2.516421 3.743931 111 V 2.706661 3.837882 112 V 2.706663 3.837882 113 V 2.706667 3.837881 114 V 2.729678 4.005887 115 V 2.729679 4.005885 116 V 2.771386 4.166917 117 V 2.771387 4.166917 118 V 2.771388 4.166918 119 V 3.012452 5.017148 120 V 3.088179 5.030562 121 V 3.088179 5.030562 122 V 3.088180 5.030562 123 V 3.251352 5.170969 124 V 3.251353 5.170969 125 V 3.251354 5.170969 126 V 3.269515 5.195338 127 V 3.269516 5.195338 128 V 3.269521 5.195335 129 V 3.356905 5.252332 130 V 3.356907 5.252329 131 V 3.920472 10.405282 132 V 4.289293 10.110324 133 V 4.329581 10.101141 134 V 4.329582 10.101142 135 V 4.329597 10.101125 Total kinetic energy from orbitals= 2.121355606523D+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: jun N(CH3)4 opt 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 1.10811 4 C 1 S Ryd( 4S) 0.00001 4.11963 5 C 1 px Val( 2p) 1.12016 -0.28150 6 C 1 px Ryd( 3p) 0.00275 0.48010 7 C 1 py Val( 2p) 1.27990 -0.29142 8 C 1 py Ryd( 3p) 0.00279 0.51660 9 C 1 pz Val( 2p) 0.94529 -0.27062 10 C 1 pz Ryd( 3p) 0.00270 0.44017 11 C 1 dxy Ryd( 3d) 0.00086 2.31033 12 C 1 dxz Ryd( 3d) 0.00124 2.18808 13 C 1 dyz Ryd( 3d) 0.00018 1.87206 14 C 1 dx2y2 Ryd( 3d) 0.00045 2.03013 15 C 1 dz2 Ryd( 3d) 0.00088 2.16942 16 H 2 S Val( 1S) 0.73449 -0.07590 17 H 2 S Ryd( 2S) 0.00050 0.46272 18 H 2 px Ryd( 2p) 0.00013 2.28358 19 H 2 py Ryd( 2p) 0.00031 2.76052 20 H 2 pz Ryd( 2p) 0.00005 2.13105 21 H 3 S Val( 1S) 0.73450 -0.07591 22 H 3 S Ryd( 2S) 0.00050 0.46272 23 H 3 px Ryd( 2p) 0.00025 2.53634 24 H 3 py Ryd( 2p) 0.00019 2.50802 25 H 3 pz Ryd( 2p) 0.00005 2.13079 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 2.36396 29 H 4 py Ryd( 2p) 0.00007 2.19188 30 H 4 pz Ryd( 2p) 0.00032 2.61930 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 1.10809 34 C 5 S Ryd( 4S) 0.00001 4.11965 35 C 5 px Val( 2p) 1.01818 -0.27516 36 C 5 px Ryd( 3p) 0.00272 0.45680 37 C 5 py Val( 2p) 1.04103 -0.27657 38 C 5 py Ryd( 3p) 0.00273 0.46204 39 C 5 pz Val( 2p) 1.28614 -0.29181 40 C 5 pz Ryd( 3p) 0.00279 0.51802 41 C 5 dxy Ryd( 3d) 0.00124 2.13085 42 C 5 dxz Ryd( 3d) 0.00092 2.34300 43 C 5 dyz Ryd( 3d) 0.00016 1.88253 44 C 5 dx2y2 Ryd( 3d) 0.00044 2.02680 45 C 5 dz2 Ryd( 3d) 0.00086 2.18683 46 H 6 S Val( 1S) 0.73449 -0.07590 47 H 6 S Ryd( 2S) 0.00050 0.46270 48 H 6 px Ryd( 2p) 0.00019 2.37885 49 H 6 py Ryd( 2p) 0.00005 2.15121 50 H 6 pz Ryd( 2p) 0.00026 2.64509 51 H 7 S Val( 1S) 0.73450 -0.07590 52 H 7 S Ryd( 2S) 0.00050 0.46272 53 H 7 px Ryd( 2p) 0.00019 2.38257 54 H 7 py Ryd( 2p) 0.00005 2.15122 55 H 7 pz Ryd( 2p) 0.00026 2.64136 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) 0.00007 2.24588 59 H 8 py Ryd( 2p) 0.00036 2.74449 60 H 8 pz Ryd( 2p) 0.00007 2.18479 61 C 9 S Cor( 1S) 1.99943 -10.28590 62 C 9 S Val( 2S) 1.11102 -0.46573 63 C 9 S Ryd( 3S) 0.00122 1.10813 64 C 9 S Ryd( 4S) 0.00001 4.11961 65 C 9 px Val( 2p) 1.19958 -0.28643 66 C 9 px Ryd( 3p) 0.00277 0.49826 67 C 9 py Val( 2p) 0.85963 -0.26530 68 C 9 py Ryd( 3p) 0.00268 0.42060 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) 0.00108 2.20298 72 C 9 dxz Ryd( 3d) 0.00091 2.35268 73 C 9 dyz Ryd( 3d) 0.00017 1.87286 74 C 9 dx2y2 Ryd( 3d) 0.00060 1.95466 75 C 9 dz2 Ryd( 3d) 0.00086 2.18683 76 H 10 S Val( 1S) 0.73449 -0.07590 77 H 10 S Ryd( 2S) 0.00050 0.46271 78 H 10 px Ryd( 2p) 0.00018 2.51767 79 H 10 py Ryd( 2p) 0.00025 2.47268 80 H 10 pz Ryd( 2p) 0.00007 2.18477 81 H 11 S Val( 1S) 0.73450 -0.07591 82 H 11 S Ryd( 2S) 0.00050 0.46273 83 H 11 px Ryd( 2p) 0.00018 2.40333 84 H 11 py Ryd( 2p) 0.00006 2.13010 85 H 11 pz Ryd( 2p) 0.00026 2.64171 86 H 12 S Val( 1S) 0.73450 -0.07591 87 H 12 S Ryd( 2S) 0.00050 0.46274 88 H 12 px Ryd( 2p) 0.00018 2.40039 89 H 12 py Ryd( 2p) 0.00006 2.13005 90 H 12 pz Ryd( 2p) 0.00026 2.64471 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 1.10811 94 C 13 S Ryd( 4S) 0.00001 4.11963 95 C 13 px Val( 2p) 1.12255 -0.28165 96 C 13 px Ryd( 3p) 0.00275 0.48065 97 C 13 py Val( 2p) 1.27990 -0.29142 98 C 13 py Ryd( 3p) 0.00279 0.51660 99 C 13 pz Val( 2p) 0.94290 -0.27047 100 C 13 pz Ryd( 3p) 0.00270 0.43962 101 C 13 dxy Ryd( 3d) 0.00086 2.31140 102 C 13 dxz Ryd( 3d) 0.00124 2.18947 103 C 13 dyz Ryd( 3d) 0.00018 1.87157 104 C 13 dx2y2 Ryd( 3d) 0.00045 2.02982 105 C 13 dz2 Ryd( 3d) 0.00088 2.16776 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) 0.00013 2.28491 109 H 14 py Ryd( 2p) 0.00031 2.75962 110 H 14 pz Ryd( 2p) 0.00005 2.13060 111 H 15 S Val( 1S) 0.73449 -0.07590 112 H 15 S Ryd( 2S) 0.00050 0.46272 113 H 15 px Ryd( 2p) 0.00012 2.36780 114 H 15 py Ryd( 2p) 0.00007 2.19162 115 H 15 pz Ryd( 2p) 0.00031 2.61572 116 H 16 S Val( 1S) 0.73450 -0.07591 117 H 16 S Ryd( 2S) 0.00050 0.46274 118 H 16 px Ryd( 2p) 0.00025 2.53530 119 H 16 py Ryd( 2p) 0.00019 2.50917 120 H 16 pz Ryd( 2p) 0.00005 2.13067 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 1.55754 124 N 17 S Ryd( 4S) 0.00000 3.79748 125 N 17 px Val( 2p) 1.33664 -0.48676 126 N 17 px Ryd( 3p) 0.00028 0.78819 127 N 17 py Val( 2p) 1.33664 -0.48677 128 N 17 py Ryd( 3p) 0.00028 0.78813 129 N 17 pz Val( 2p) 1.33664 -0.48677 130 N 17 pz Ryd( 3p) 0.00028 0.78814 131 N 17 dxy Ryd( 3d) 0.00100 2.06080 132 N 17 dxz Ryd( 3d) 0.00103 2.08904 133 N 17 dyz Ryd( 3d) 0.00062 1.70978 134 N 17 dx2y2 Ryd( 3d) 0.00076 1.84030 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 4.45636 0.01308 6.46888 H 2 0.26451 0.00000 0.73449 0.00100 0.73549 H 3 0.26451 0.00000 0.73450 0.00100 0.73549 H 4 0.26451 0.00000 0.73449 0.00100 0.73549 C 5 -0.46887 1.99943 4.45636 0.01308 6.46887 H 6 0.26451 0.00000 0.73449 0.00100 0.73549 H 7 0.26451 0.00000 0.73450 0.00100 0.73549 H 8 0.26451 0.00000 0.73450 0.00100 0.73549 C 9 -0.46888 1.99943 4.45637 0.01308 6.46888 H 10 0.26452 0.00000 0.73449 0.00100 0.73548 H 11 0.26451 0.00000 0.73450 0.00100 0.73549 H 12 0.26450 0.00000 0.73450 0.00100 0.73550 C 13 -0.46888 1.99943 4.45637 0.01308 6.46888 H 14 0.26451 0.00000 0.73449 0.00100 0.73549 H 15 0.26451 0.00000 0.73449 0.00100 0.73549 H 16 0.26450 0.00000 0.73450 0.00100 0.73550 N 17 -0.29861 1.99955 5.29326 0.00579 7.29861 ======================================================================= * 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 0.11351 ( 0.270% of 42) Rydberg non-Lewis 0.04068 ( 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 0.3367 0.0087 0.7864 -0.0093 -0.0253 0.0202 -0.0133 0.0017 0.0027 0.0142 0.0115 ( 36.77%) 0.6064* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 -0.0109 -0.0198 -0.0032 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 0.6089 0.0045 -0.6007 0.0118 -0.0276 0.0202 0.0194 0.0026 -0.0019 0.0009 0.0115 ( 36.77%) 0.6064* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 -0.0176 0.0142 -0.0031 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 0.5061 -0.0215 0.1004 -0.0042 -0.6828 -0.0094 0.0030 -0.0194 -0.0038 0.0071 0.0083 ( 36.77%) 0.6064* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 -0.0097 -0.0019 0.0205 4. (1.98683) 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 -0.5077 -0.0174 -0.0984 -0.0034 -0.7275 -0.0250 -0.0043 -0.0319 -0.0062 -0.0107 -0.0197 ( 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 0.4925 -0.0002 0.0955 0.0000 0.7057 -0.0003 -0.0020 -0.0148 -0.0029 -0.0050 -0.0091 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 0.4662 0.0105 0.1167 -0.0186 -0.7081 0.0107 0.0042 -0.0169 -0.0056 0.0046 0.0129 ( 36.77%) 0.6064* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 -0.0148 0.0004 0.0174 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 0.4702 0.0104 0.1171 -0.0186 0.7055 -0.0108 0.0042 0.0170 0.0056 0.0047 0.0127 ( 36.77%) 0.6064* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 -0.0149 0.0004 -0.0173 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 0.3779 -0.0233 0.7679 0.0051 -0.0013 0.0001 -0.0172 0.0000 0.0001 0.0104 0.0108 ( 36.77%) 0.6064* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 -0.0059 -0.0220 0.0000 8. (1.98683) 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 -0.6451 -0.0222 0.6169 0.0212 0.0016 0.0001 -0.0344 -0.0001 0.0001 0.0015 -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 0.6257 -0.0003 -0.5984 0.0003 -0.0016 0.0000 -0.0159 0.0000 0.0000 0.0007 -0.0092 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 -0.6383 0.0197 0.5701 0.0135 0.0014 0.0000 -0.0196 -0.0001 0.0000 0.0045 -0.0108 ( 36.77%) 0.6064* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 0.0137 -0.0182 0.0000 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 0.4795 0.0027 0.0673 0.0211 0.7057 -0.0107 0.0002 0.0178 0.0011 0.0063 0.0127 ( 36.77%) 0.6064* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 -0.0137 -0.0059 -0.0173 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 0.4762 0.0027 0.0672 0.0211 -0.7079 0.0107 0.0002 -0.0178 -0.0011 0.0062 0.0129 ( 36.77%) 0.6064* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 -0.0136 -0.0059 0.0173 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 -0.3666 -0.0126 -0.8138 -0.0280 0.0009 0.0000 0.0258 0.0000 -0.0001 -0.0228 -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 0.3556 -0.0002 0.7894 -0.0004 -0.0009 0.0000 0.0119 0.0000 0.0000 -0.0105 -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 0.3382 0.0086 0.7858 -0.0093 0.0245 -0.0202 -0.0133 -0.0017 -0.0026 0.0142 0.0115 ( 36.77%) 0.6064* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 -0.0109 -0.0198 0.0032 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 0.5099 -0.0215 0.0987 -0.0042 0.6802 0.0095 0.0029 0.0195 0.0038 0.0073 0.0081 ( 36.77%) 0.6064* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 -0.0099 -0.0019 -0.0205 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 0.6080 0.0045 -0.6018 0.0118 0.0237 -0.0202 0.0195 -0.0025 0.0018 0.0009 0.0115 ( 36.77%) 0.6064* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 -0.0175 0.0142 0.0032 16. (1.98683) 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 -0.5040 -0.0173 -0.0984 -0.0034 0.7301 0.0251 -0.0043 0.0318 0.0062 -0.0105 -0.0200 ( 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 0.4889 -0.0002 0.0955 0.0000 -0.7082 0.0003 -0.0020 0.0147 0.0029 -0.0049 -0.0093 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 0.0002 0.0000 -0.0002 0.0000 0.0000 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 0.0001 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 0.0000 0.0000 0.0002 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 0.0003 0.0000 0.0162 0.7803 0.0000 0.0019 -0.0113 -0.5451 -0.0073 0.1365 -0.0038 0.0802 -0.2616 23. (0.00281) RY*( 2) C 1 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 0.0004 0.0000 0.0013 0.0615 -0.0196 -0.9461 0.0018 0.0847 -0.2208 0.0159 -0.1922 0.0773 0.0409 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 0.0221 -0.3499 0.0043 -0.0674 0.0317 -0.5009 0.0129 0.0942 0.0184 0.0316 0.0584 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 -0.0147 0.4389 -0.0028 0.0851 -0.0210 0.6290 0.0131 0.0972 0.0188 0.0326 0.0602 26. (0.00001) RY*( 5) C 1 s( 3.23%)p 0.68( 2.20%)d29.23( 94.56%) 27. (0.00001) RY*( 6) C 1 s( 0.03%)p99.99( 5.17%)d99.99( 94.80%) 28. (0.00001) RY*( 7) C 1 s( 0.12%)p30.58( 3.54%)d99.99( 96.34%) 29. (0.00001) RY*( 8) C 1 s( 0.34%)p 3.64( 1.25%)d99.99( 98.41%) 30. (0.00001) RY*( 9) C 1 s( 1.35%)p 5.09( 6.88%)d67.89( 91.77%) 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 -0.0207 -0.0316 -0.0102 33. (0.00007) 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 -0.0311 0.0215 -0.0101 37. (0.00006) 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 0.0116 0.0024 -0.0373 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 0.0005 0.0000 -0.0137 -0.6576 -0.0142 -0.6882 0.0000 0.0000 -0.0270 0.0000 -0.0001 0.2967 0.0696 45. (0.00281) RY*( 2) C 5 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 0.0000 -0.0012 0.0197 0.9518 0.0003 -0.2689 0.1459 -0.0002 0.0013 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 -0.0281 0.4446 0.0269 -0.4244 0.0001 -0.0011 -0.1015 -0.0002 0.0002 0.0042 -0.0588 47. (0.00019) RY*( 4) C 5 s( 38.91%)p 1.53( 59.62%)d 0.04( 1.47%) 0.0000 0.0166 0.5924 0.1948 0.0186 -0.5577 -0.0178 0.5334 0.0000 0.0014 -0.1048 -0.0003 0.0002 0.0046 -0.0605 48. (0.00002) RY*( 5) C 5 s( 3.81%)p 0.06( 0.22%)d25.19( 95.97%) 49. (0.00001) RY*( 6) C 5 s( 0.00%)p 1.00( 1.98%)d49.53( 98.02%) 50. (0.00001) RY*( 7) C 5 s( 0.00%)p 1.00( 7.45%)d12.43( 92.55%) 51. (0.00001) RY*( 8) C 5 s( 0.01%)p 1.00( 8.86%)d10.28( 91.13%) 52. (0.00001) RY*( 9) C 5 s( 1.25%)p 0.43( 0.54%)d78.26( 98.21%) 53. (0.00000) RY*(10) C 5 s( 95.31%)p 0.03( 2.44%)d 0.02( 2.24%) 54. (0.00050) RY*( 1) H 6 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 0.0278 -0.0050 -0.0271 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 0.0279 -0.0049 0.0270 59. (0.00006) 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 -0.0046 -0.0389 0.0000 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 0.0000 0.0000 0.0180 0.8679 -0.0081 -0.3910 0.0000 -0.0001 -0.2256 -0.0003 0.0000 -0.1944 -0.0696 67. (0.00281) RY*( 2) C 9 s( 0.00%)p 1.00( 90.65%)d 0.10( 9.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0009 0.0197 0.9519 -0.0001 -0.1945 -0.2360 0.0000 0.0010 68. (0.00141) RY*( 3) C 9 s( 60.68%)p 0.63( 37.94%)d 0.02( 1.38%) 0.0000 -0.0071 0.7790 -0.0009 -0.0160 0.2525 -0.0354 0.5605 0.0000 -0.0006 0.0762 -0.0001 -0.0002 -0.0673 -0.0586 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 0.0106 -0.3170 0.0235 -0.7036 0.0000 0.0008 0.0784 -0.0001 -0.0002 -0.0695 -0.0605 70. (0.00001) RY*( 5) C 9 s( 2.07%)p 2.57( 5.34%)d44.63( 92.59%) 71. (0.00001) RY*( 6) C 9 s( 0.00%)p 1.00( 5.35%)d17.70( 94.65%) 72. (0.00001) RY*( 7) C 9 s( 0.00%)p 1.00( 4.07%)d23.58( 95.93%) 73. (0.00001) RY*( 8) C 9 s( 1.76%)p 2.12( 3.73%)d53.72( 94.51%) 74. (0.00001) RY*( 9) C 9 s( 1.23%)p 0.45( 0.55%)d79.53( 98.21%) 75. (0.00000) RY*(10) C 9 s( 95.31%)p 0.03( 2.45%)d 0.02( 2.24%) 76. (0.00050) RY*( 1) H 10 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 -0.0188 0.0343 0.0001 77. (0.00007) 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 0.0240 0.0151 0.0270 81. (0.00007) 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 0.0238 0.0150 -0.0271 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 0.0003 0.0000 0.0163 0.7831 0.0000 0.0019 0.0112 0.5411 -0.0072 -0.1392 0.0040 0.0795 -0.2604 89. (0.00281) RY*( 2) C 13 s( 0.00%)p 1.00( 90.64%)d 0.10( 9.36%) 0.0000 0.0000 0.0003 0.0000 0.0013 0.0611 -0.0196 -0.9461 -0.0018 -0.0851 -0.2199 -0.0160 0.1933 0.0770 0.0410 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 0.0219 -0.3474 0.0043 -0.0674 -0.0318 0.5026 0.0127 -0.0938 -0.0184 0.0311 0.0592 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 -0.0146 0.4358 -0.0028 0.0851 0.0211 -0.6312 0.0130 -0.0968 -0.0188 0.0321 0.0610 92. (0.00001) RY*( 5) C 13 s( 3.21%)p 0.71( 2.28%)d29.45( 94.51%) 93. (0.00001) RY*( 6) C 13 s( 0.03%)p99.99( 5.13%)d99.99( 94.84%) 94. (0.00001) RY*( 7) C 13 s( 0.12%)p30.94( 3.59%)d99.99( 96.30%) 95. (0.00001) RY*( 8) C 13 s( 0.33%)p 3.70( 1.23%)d99.99( 98.44%) 96. (0.00001) RY*( 9) C 13 s( 1.39%)p 4.91( 6.81%)d66.15( 91.80%) 97. (0.00000) RY*(10) C 13 s( 95.30%)p 0.03( 2.45%)d 0.02( 2.25%) 98. (0.00050) RY*( 1) H 14 s( 99.85%)p 0.00( 0.15%) 0.0005 0.9992 -0.0207 -0.0316 0.0103 99. (0.00007) 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 0.0118 0.0023 0.0372 103. (0.00007) 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 -0.0310 0.0216 0.0102 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( 0.20%)p99.99( 99.80%) 110. (0.00061) RY*( 1) N 17 s(100.00%)p 0.00( 0.00%) 0.0000 0.0013 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 111. (0.00062) RY*( 2) N 17 s( 0.00%)p 1.00( 23.96%)d 3.17( 76.04%) 0.0000 0.0000 0.0000 0.0001 0.0041 0.1074 -0.0183 -0.4772 0.0000 -0.0007 0.8141 0.0008 -0.0020 -0.3120 0.0185 112. (0.00062) RY*( 3) N 17 s( 0.00%)p 1.00( 23.96%)d 3.17( 76.04%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0031 0.0000 -0.0001 0.0187 0.4891 0.0009 0.8551 0.1707 0.0034 -0.0009 113. (0.00062) RY*( 4) N 17 s( 0.00%)p 1.00( 16.52%)d 5.05( 83.48%) 0.0000 0.0000 0.0000 0.0000 0.0152 0.3965 0.0033 0.0882 -0.0001 -0.0026 -0.0617 0.0018 -0.0016 -0.1054 0.9055 114. (0.00061) RY*( 5) N 17 s( 0.00%)p 1.00( 7.44%)d12.43( 92.56%) 0.0000 0.0000 0.0000 -0.0001 0.0102 0.2657 0.0024 0.0612 -0.0001 -0.0016 0.3449 -0.0038 -0.0007 0.8981 0.0055 115. (0.00060) RY*( 6) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0001 -0.0001 -0.0020 0.0022 -0.1947 0.9809 -0.0010 0.0019 116. (0.00017) RY*( 7) N 17 s( 0.00%)p 1.00( 76.09%)d 0.31( 23.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0000 -0.0002 -0.0100 0.8722 0.0003 -0.4800 -0.0935 -0.0010 0.0027 117. (0.00017) RY*( 8) N 17 s( 0.00%)p 1.00( 76.08%)d 0.31( 23.92%) 0.0000 0.0000 0.0000 0.0000 -0.0100 0.8719 0.0003 -0.0209 0.0000 -0.0011 -0.1875 -0.0020 0.0001 -0.1819 -0.4135 118. (0.00017) RY*( 9) N 17 s( 0.00%)p 1.00( 76.09%)d 0.31( 23.91%) 0.0000 0.0000 0.0001 0.0000 -0.0003 0.0209 -0.0100 0.8720 0.0000 0.0002 0.4230 0.0005 -0.0010 -0.2275 -0.0917 119. (0.00000) RY*(10) N 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 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 -0.3367 -0.0087 -0.7864 0.0093 0.0253 -0.0202 0.0133 -0.0017 -0.0027 -0.0142 -0.0115 ( 63.23%) -0.7952* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 0.0109 0.0198 0.0032 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 -0.6089 -0.0045 0.6007 -0.0118 0.0276 -0.0202 -0.0194 -0.0026 0.0019 -0.0009 -0.0115 ( 63.23%) -0.7952* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 0.0176 -0.0142 0.0031 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 -0.5061 0.0215 -0.1004 0.0042 0.6828 0.0094 -0.0030 0.0194 0.0038 -0.0071 -0.0083 ( 63.23%) -0.7952* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 0.0097 0.0019 -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 -0.5077 -0.0174 -0.0984 -0.0034 -0.7275 -0.0250 -0.0043 -0.0319 -0.0062 -0.0107 -0.0197 ( 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 0.4925 -0.0002 0.0955 0.0000 0.7057 -0.0003 -0.0020 -0.0148 -0.0029 -0.0050 -0.0091 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 -0.4662 -0.0105 -0.1167 0.0186 0.7081 -0.0107 -0.0042 0.0169 0.0056 -0.0046 -0.0129 ( 63.23%) -0.7952* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 0.0148 -0.0004 -0.0174 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 -0.4702 -0.0104 -0.1171 0.0186 -0.7055 0.0108 -0.0042 -0.0170 -0.0056 -0.0047 -0.0127 ( 63.23%) -0.7952* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 0.0149 -0.0004 0.0173 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 -0.3779 0.0233 -0.7679 -0.0051 0.0013 -0.0001 0.0172 0.0000 -0.0001 -0.0104 -0.0108 ( 63.23%) -0.7952* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 0.0059 0.0220 0.0000 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 -0.6451 -0.0222 0.6169 0.0212 0.0016 0.0001 -0.0344 -0.0001 0.0001 0.0015 -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 0.6257 -0.0003 -0.5984 0.0003 -0.0016 0.0000 -0.0159 0.0000 0.0000 0.0007 -0.0092 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 0.6383 -0.0197 -0.5701 -0.0135 -0.0014 0.0000 0.0196 0.0001 0.0000 -0.0045 0.0108 ( 63.23%) -0.7952* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 -0.0137 0.0182 0.0000 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 -0.4795 -0.0027 -0.0673 -0.0211 -0.7057 0.0107 -0.0002 -0.0178 -0.0011 -0.0063 -0.0127 ( 63.23%) -0.7952* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 0.0137 0.0059 0.0173 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 -0.4762 -0.0027 -0.0672 -0.0211 0.7079 -0.0107 -0.0002 0.0178 0.0011 -0.0062 -0.0129 ( 63.23%) -0.7952* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 0.0136 0.0059 -0.0173 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 -0.3666 -0.0126 -0.8138 -0.0280 0.0009 0.0000 0.0258 0.0000 -0.0001 -0.0228 -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 0.3556 -0.0002 0.7894 -0.0004 -0.0009 0.0000 0.0119 0.0000 0.0000 -0.0105 -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 -0.3382 -0.0086 -0.7858 0.0093 -0.0245 0.0202 0.0133 0.0017 0.0026 -0.0142 -0.0115 ( 63.23%) -0.7952* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 0.0109 0.0198 -0.0032 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 -0.5099 0.0215 -0.0987 0.0042 -0.6802 -0.0095 -0.0029 -0.0195 -0.0038 -0.0073 -0.0081 ( 63.23%) -0.7952* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0004 0.0099 0.0019 0.0205 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 -0.6080 -0.0045 0.6018 -0.0118 -0.0237 0.0202 -0.0195 0.0025 -0.0018 -0.0009 -0.0115 ( 63.23%) -0.7952* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0004 0.0175 -0.0142 -0.0032 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 -0.5040 -0.0173 -0.0984 -0.0034 0.7301 0.0251 -0.0043 0.0318 0.0062 -0.0105 -0.0200 ( 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 0.4889 -0.0002 0.0955 0.0000 -0.7082 0.0003 -0.0020 0.0147 0.0029 -0.0049 -0.0093 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 /127. BD*( 1) C 5 - N 17 2.27 0.76 0.037 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - N 17 2.28 0.76 0.037 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 0.86 1.56 0.033 4. BD ( 1) C 1 - N 17 / 67. RY*( 2) C 9 0.86 1.56 0.033 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 1.13 1.56 0.038 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 /129. BD*( 1) C 9 - H 11 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 /135. BD*( 1) C 13 - N 17 2.27 0.76 0.037 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.27 0.76 0.037 7. BD ( 1) C 5 - H 8 /131. BD*( 1) C 9 - N 17 2.28 0.76 0.037 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 0.70 1.56 0.030 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 1.15 1.56 0.038 8. BD ( 1) C 5 - N 17 / 89. RY*( 2) C 13 0.70 1.56 0.030 8. BD ( 1) C 5 - N 17 /121. BD*( 1) C 1 - H 3 0.97 1.20 0.031 8. BD ( 1) C 5 - N 17 /128. BD*( 1) C 9 - H 10 0.97 1.20 0.031 8. BD ( 1) C 5 - N 17 /134. BD*( 1) C 13 - H 16 0.97 1.20 0.031 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 5 - N 17 2.28 0.76 0.037 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - 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 1.00 1.56 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 1.15 1.56 0.038 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 1.00 1.56 0.035 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 /126. BD*( 1) C 5 - H 8 0.97 1.20 0.031 12. BD ( 1) C 9 - N 17 /132. BD*( 1) C 13 - H 14 0.97 1.20 0.031 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 9 - 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 /127. BD*( 1) C 5 - N 17 2.27 0.76 0.037 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 1.13 1.56 0.038 16. BD ( 1) C 13 - N 17 / 45. RY*( 2) C 5 0.87 1.56 0.033 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 0.87 1.56 0.033 16. BD ( 1) C 13 - N 17 /122. BD*( 1) C 1 - H 4 0.97 1.20 0.031 16. BD ( 1) C 13 - N 17 /124. BD*( 1) C 5 - H 6 0.98 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 19. CR ( 1) C 9 /118. RY*( 9) N 17 0.61 11.27 0.074 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 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 -0.71654 131(v) 2. BD ( 1) C 1 - H 3 1.99177 -0.71655 127(v) 3. BD ( 1) C 1 - H 4 1.99177 -0.71655 135(v) 4. BD ( 1) C 1 - N 17 1.98683 -0.88452 88(v),125(v),129(v),133(v) 45(v),67(v) 5. BD ( 1) C 5 - H 6 1.99177 -0.71654 135(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 131(v) 8. BD ( 1) C 5 - N 17 1.98683 -0.88452 66(v),121(v),134(v),128(v) 23(v),89(v) 9. BD ( 1) C 9 - H 10 1.99177 -0.71655 127(v) 10. BD ( 1) C 9 - H 11 1.99177 -0.71655 123(v) 11. BD ( 1) C 9 - H 12 1.99177 -0.71655 135(v) 12. BD ( 1) C 9 - N 17 1.98684 -0.88452 44(v),23(v),89(v),120(v) 132(v),126(v) 13. BD ( 1) C 13 - H 14 1.99177 -0.71654 131(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 127(v) 16. BD ( 1) C 13 - N 17 1.98683 -0.88452 22(v),124(v),122(v),130(v) 67(v),45(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 118(v),76(v),80(v),84(v) 20. CR ( 1) C 13 1.99943 -10.28574 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 0.67672 23. RY*( 2) C 1 0.00281 0.67672 24. RY*( 3) C 1 0.00141 0.90021 25. RY*( 4) C 1 0.00019 0.84567 26. RY*( 5) C 1 0.00001 2.15121 27. RY*( 6) C 1 0.00001 2.19048 28. RY*( 7) C 1 0.00001 1.84677 29. RY*( 8) C 1 0.00001 2.01188 30. RY*( 9) C 1 0.00001 2.05199 31. RY*( 10) C 1 0.00000 3.85216 32. RY*( 1) H 2 0.00050 0.45765 33. RY*( 2) H 2 0.00007 2.18478 34. RY*( 3) H 2 0.00005 2.17763 35. RY*( 4) H 2 0.00000 2.81254 36. RY*( 1) H 3 0.00050 0.45765 37. RY*( 2) H 3 0.00006 2.18297 38. RY*( 3) H 3 0.00005 2.17944 39. RY*( 4) H 3 0.00000 2.81255 40. RY*( 1) H 4 0.00050 0.45765 41. RY*( 2) H 4 0.00007 2.18478 42. RY*( 3) H 4 0.00005 2.17766 43. RY*( 4) H 4 0.00000 2.81252 44. RY*( 1) C 5 0.00281 0.67671 45. RY*( 2) C 5 0.00281 0.67680 46. RY*( 3) C 5 0.00141 0.90021 47. RY*( 4) C 5 0.00019 0.84562 48. RY*( 5) C 5 0.00002 2.13192 49. RY*( 6) C 5 0.00001 1.88261 50. RY*( 7) C 5 0.00001 2.17885 51. RY*( 8) C 5 0.00001 1.89748 52. RY*( 9) C 5 0.00001 2.16142 53. RY*( 10) C 5 0.00000 3.85220 54. RY*( 1) H 6 0.00050 0.45763 55. RY*( 2) H 6 0.00006 2.18192 56. RY*( 3) H 6 0.00005 2.18047 57. RY*( 4) H 6 0.00000 2.81256 58. RY*( 1) H 7 0.00050 0.45765 59. RY*( 2) H 7 0.00006 2.18196 60. RY*( 3) H 7 0.00005 2.18045 61. RY*( 4) H 7 0.00000 2.81255 62. RY*( 1) H 8 0.00050 0.45768 63. RY*( 2) H 8 0.00007 2.18479 64. RY*( 3) H 8 0.00005 2.17768 65. RY*( 4) H 8 0.00000 2.81250 66. RY*( 1) C 9 0.00281 0.67672 67. RY*( 2) C 9 0.00281 0.67667 68. RY*( 3) C 9 0.00141 0.90020 69. RY*( 4) C 9 0.00019 0.84573 70. RY*( 5) C 9 0.00001 2.10450 71. RY*( 6) C 9 0.00001 1.81456 72. RY*( 7) C 9 0.00001 2.24703 73. RY*( 8) C 9 0.00001 1.92353 74. RY*( 9) C 9 0.00001 2.16279 75. RY*( 10) C 9 0.00000 3.85210 76. RY*( 1) H 10 0.00050 0.45763 77. RY*( 2) H 10 0.00007 2.18477 78. RY*( 3) H 10 0.00005 2.17763 79. RY*( 4) H 10 0.00000 2.81254 80. RY*( 1) H 11 0.00050 0.45766 81. RY*( 2) H 11 0.00007 2.18478 82. RY*( 3) H 11 0.00005 2.17764 83. RY*( 4) H 11 0.00000 2.81254 84. RY*( 1) H 12 0.00050 0.45767 85. RY*( 2) H 12 0.00007 2.18478 86. RY*( 3) H 12 0.00005 2.17765 87. RY*( 4) H 12 0.00000 2.81253 88. RY*( 1) C 13 0.00281 0.67672 89. RY*( 2) C 13 0.00281 0.67672 90. RY*( 3) C 13 0.00141 0.90021 91. RY*( 4) C 13 0.00019 0.84568 92. RY*( 5) C 13 0.00001 2.15100 93. RY*( 6) C 13 0.00001 2.19208 94. RY*( 7) C 13 0.00001 1.84560 95. RY*( 8) C 13 0.00001 2.01197 96. RY*( 9) C 13 0.00001 2.05168 97. RY*( 10) C 13 0.00000 3.85215 98. RY*( 1) H 14 0.00050 0.45764 99. RY*( 2) H 14 0.00007 2.18478 100. RY*( 3) H 14 0.00005 2.17762 101. RY*( 4) H 14 0.00000 2.81255 102. RY*( 1) H 15 0.00050 0.45765 103. RY*( 2) H 15 0.00007 2.18478 104. RY*( 3) H 15 0.00005 2.17766 105. RY*( 4) H 15 0.00000 2.81252 106. RY*( 1) H 16 0.00050 0.45767 107. RY*( 2) H 16 0.00006 2.18294 108. RY*( 3) H 16 0.00005 2.17949 109. RY*( 4) H 16 0.00000 2.81253 110. RY*( 1) N 17 0.00061 1.55727 111. RY*( 2) N 17 0.00062 1.90513 112. RY*( 3) N 17 0.00062 1.90511 113. RY*( 4) N 17 0.00062 1.83973 114. RY*( 5) N 17 0.00061 1.76015 115. RY*( 6) N 17 0.00060 1.69484 116. RY*( 7) N 17 0.00017 0.98482 117. RY*( 8) N 17 0.00017 0.98496 118. RY*( 9) N 17 0.00017 0.98477 119. RY*( 10) N 17 0.00000 3.79750 120. BD*( 1) C 1 - H 2 0.00404 0.31170 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 0.31170 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 0.31170 129. BD*( 1) C 9 - H 11 0.00404 0.31169 130. BD*( 1) C 9 - H 12 0.00404 0.31169 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 0.11351 ( 0.2703%) Rydberg non-Lewis 0.04068 ( 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 -0.007565089 -0.010718059 -0.018612466 2 1 0.014440962 -0.001639373 -0.002792786 3 1 -0.006353047 0.013057400 -0.002805660 4 1 -0.006365414 -0.008970183 0.009937614 5 6 -0.007630094 0.021422383 0.000000277 6 1 -0.006320915 -0.004073269 0.012740048 7 1 -0.006327390 -0.004076962 -0.012734525 8 1 0.014446898 0.003230158 -0.000005153 9 6 0.022797369 -0.000055968 -0.000003547 10 1 -0.001757469 0.014720924 0.000005704 11 1 -0.001772893 -0.007308687 -0.012730696 12 1 -0.001771522 -0.007317666 0.012726847 13 6 -0.007561497 -0.010720981 0.018614205 14 1 0.014441754 -0.001619184 0.002803569 15 1 -0.006347507 -0.008982567 -0.009939355 16 1 -0.006370270 0.013051880 0.002791646 17 7 0.000016123 0.000000156 0.000004278 ------------------------------------------------------------------- Cartesian Forces: Max 0.022797369 RMS 0.009602841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017502360 RMS 0.006971607 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=-1.21282201D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03884865 RMS(Int)= 0.00033771 Iteration 2 RMS(Cart)= 0.00045088 RMS(Int)= 0.00010792 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00010792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01444 0.00000 0.03756 0.03756 2.05957 R2 2.02201 0.01443 0.00000 0.03753 0.03753 2.05954 R3 2.02201 0.01446 0.00000 0.03763 0.03763 2.05963 R4 2.91018 -0.01750 0.00000 -0.05886 -0.05886 2.85132 R5 2.02201 0.01443 0.00000 0.03753 0.03753 2.05954 R6 2.02201 0.01443 0.00000 0.03753 0.03753 2.05954 R7 2.02201 0.01445 0.00000 0.03758 0.03758 2.05959 R8 2.91018 -0.01750 0.00000 -0.05887 -0.05887 2.85131 R9 2.02201 0.01446 0.00000 0.03762 0.03762 2.05963 R10 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R11 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R12 2.91018 -0.01750 0.00000 -0.05884 -0.05884 2.85133 R13 2.02201 0.01444 0.00000 0.03757 0.03757 2.05957 R14 2.02201 0.01447 0.00000 0.03763 0.03763 2.05964 R15 2.02201 0.01443 0.00000 0.03753 0.03753 2.05954 R16 2.91018 -0.01750 0.00000 -0.05885 -0.05885 2.85133 A1 1.91063 0.00329 0.00000 0.01920 0.01900 1.92963 A2 1.91063 0.00328 0.00000 0.01903 0.01883 1.92947 A3 1.91063 -0.00326 0.00000 -0.01891 -0.01911 1.89153 A4 1.91063 0.00327 0.00000 0.01892 0.01871 1.92934 A5 1.91063 -0.00329 0.00000 -0.01911 -0.01931 1.89132 A6 1.91063 -0.00328 0.00000 -0.01912 -0.01932 1.89131 A7 1.91063 0.00331 0.00000 0.01935 0.01914 1.92978 A8 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A9 1.91063 -0.00330 0.00000 -0.01916 -0.01936 1.89127 A10 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A11 1.91063 -0.00330 0.00000 -0.01914 -0.01934 1.89130 A12 1.91063 -0.00326 0.00000 -0.01899 -0.01919 1.89145 A13 1.91063 0.00326 0.00000 0.01887 0.01867 1.92930 A14 1.91063 0.00326 0.00000 0.01887 0.01866 1.92930 A15 1.91063 -0.00330 0.00000 -0.01929 -0.01948 1.89115 A16 1.91063 0.00327 0.00000 0.01920 0.01901 1.92964 A17 1.91063 -0.00325 0.00000 -0.01882 -0.01901 1.89162 A18 1.91063 -0.00325 0.00000 -0.01884 -0.01903 1.89160 A19 1.91063 0.00327 0.00000 0.01903 0.01882 1.92946 A20 1.91063 0.00329 0.00000 0.01919 0.01899 1.92962 A21 1.91063 -0.00326 0.00000 -0.01892 -0.01911 1.89152 A22 1.91063 0.00327 0.00000 0.01890 0.01870 1.92933 A23 1.91063 -0.00328 0.00000 -0.01912 -0.01932 1.89131 A24 1.91063 -0.00328 0.00000 -0.01908 -0.01928 1.89136 A25 1.91063 -0.00001 0.00000 -0.00002 -0.00002 1.91062 A26 1.91063 -0.00002 0.00000 -0.00022 -0.00022 1.91041 A27 1.91063 0.00004 0.00000 0.00025 0.00025 1.91089 A28 1.91063 0.00004 0.00000 0.00022 0.00022 1.91085 A29 1.91063 -0.00001 0.00000 -0.00003 -0.00003 1.91061 A30 1.91063 -0.00002 0.00000 -0.00021 -0.00021 1.91043 D1 1.04526 0.00000 0.00000 0.00083 0.00083 1.04609 D2 3.13965 0.00002 0.00000 0.00095 0.00095 3.14060 D3 -1.04914 0.00000 0.00000 0.00072 0.00072 -1.04842 D4 3.13965 0.00002 0.00000 0.00106 0.00105 3.14071 D5 -1.04914 0.00004 0.00000 0.00118 0.00117 -1.04796 D6 1.04526 0.00002 0.00000 0.00094 0.00094 1.04620 D7 -1.04914 0.00000 0.00000 0.00081 0.00081 -1.04833 D8 1.04526 0.00002 0.00000 0.00093 0.00093 1.04619 D9 3.13965 0.00000 0.00000 0.00070 0.00070 3.14035 D10 1.04682 -0.00002 0.00000 -0.00023 -0.00023 1.04659 D11 -1.04757 -0.00001 0.00000 -0.00008 -0.00008 -1.04765 D12 3.14122 0.00001 0.00000 0.00005 0.00005 3.14127 D13 3.14122 -0.00001 0.00000 0.00001 0.00001 3.14123 D14 1.04682 0.00001 0.00000 0.00016 0.00015 1.04698 D15 -1.04757 0.00002 0.00000 0.00029 0.00029 -1.04728 D16 -1.04757 -0.00001 0.00000 -0.00010 -0.00010 -1.04768 D17 3.14122 0.00000 0.00000 0.00004 0.00004 3.14126 D18 1.04682 0.00002 0.00000 0.00018 0.00018 1.04700 D19 1.04694 0.00001 0.00000 -0.00004 -0.00004 1.04691 D20 3.14134 0.00000 0.00000 -0.00006 -0.00006 3.14128 D21 -1.04745 -0.00001 0.00000 -0.00008 -0.00008 -1.04754 D22 3.14134 -0.00001 0.00000 -0.00026 -0.00025 3.14109 D23 -1.04745 -0.00002 0.00000 -0.00028 -0.00028 -1.04773 D24 1.04694 -0.00002 0.00000 -0.00030 -0.00030 1.04664 D25 -1.04745 0.00002 0.00000 0.00020 0.00020 -1.04725 D26 1.04694 0.00002 0.00000 0.00018 0.00017 1.04712 D27 3.14134 0.00001 0.00000 0.00015 0.00015 3.14149 D28 1.04700 0.00001 0.00000 -0.00032 -0.00032 1.04668 D29 -1.04739 0.00000 0.00000 -0.00044 -0.00044 -1.04783 D30 3.14140 -0.00002 0.00000 -0.00056 -0.00056 3.14083 D31 3.14140 0.00001 0.00000 -0.00031 -0.00031 3.14108 D32 1.04700 0.00001 0.00000 -0.00043 -0.00043 1.04657 D33 -1.04739 -0.00002 0.00000 -0.00055 -0.00055 -1.04795 D34 -1.04739 -0.00001 0.00000 -0.00056 -0.00055 -1.04795 D35 3.14140 -0.00001 0.00000 -0.00067 -0.00067 3.14073 D36 1.04700 -0.00003 0.00000 -0.00080 -0.00079 1.04621 Item Value Threshold Converged? Maximum Force 0.017502 0.000450 NO RMS Force 0.006972 0.000300 NO Maximum Displacement 0.094847 0.001800 NO RMS Displacement 0.039219 0.001200 NO Predicted change in Energy=-6.303571D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.741307 -2.462256 1.232081 2 1 0 2.830987 -2.473688 1.214774 3 1 0 1.368943 -1.438149 1.213399 4 1 0 1.367056 -2.989346 2.109586 5 6 0 1.741438 -4.596023 0.000019 6 1 0 1.368645 -5.091957 0.896051 7 1 0 1.368098 -5.092201 -0.895648 8 1 0 2.831126 -4.575129 -0.000317 9 6 0 -0.270350 -3.173106 -0.000010 10 1 0 -0.613322 -2.138566 0.000300 11 1 0 -0.614154 -3.689690 -0.895971 12 1 0 -0.614147 -3.690219 0.895650 13 6 0 1.741346 -2.462285 -1.232090 14 1 0 2.831027 -2.472160 -1.213849 15 1 0 1.368598 -2.990446 -2.109595 16 1 0 1.367523 -1.438692 -1.214381 17 7 0 1.238511 -3.173458 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089877 0.000000 3 H 1.089862 1.791624 0.000000 4 H 1.089910 1.791560 1.791471 0.000000 5 C 2.463927 2.677135 3.403412 2.678030 0.000000 6 H 2.677148 3.015852 3.667564 2.427682 1.089862 7 H 3.403399 3.667497 4.219026 3.667892 1.089860 8 H 2.677824 2.427448 3.667661 3.018261 1.089888 9 C 2.463761 3.403407 2.677633 2.676801 2.464139 10 H 2.677001 3.667495 2.427256 3.015761 3.403525 11 H 3.403439 4.219348 3.667636 3.667295 2.678255 12 H 2.677544 3.667524 3.017520 2.426938 2.677949 13 C 2.464171 2.678543 2.677305 3.403629 2.463925 14 H 2.677716 2.428624 3.016357 3.668231 2.677961 15 H 3.403629 3.668385 3.667686 4.219182 2.677193 16 H 2.678165 3.018896 2.427781 3.667872 3.403427 17 N 1.508852 2.121635 2.121474 2.121503 1.508849 6 7 8 9 10 6 H 0.000000 7 H 1.791699 0.000000 8 H 1.791490 1.791488 0.000000 9 C 2.677913 2.677612 3.403648 0.000000 10 H 3.667844 3.667793 4.219130 1.089909 0.000000 11 H 3.018144 2.428242 3.668263 1.089866 1.791448 12 H 2.428237 3.017217 3.668205 1.089866 1.791446 13 C 3.403390 2.677492 2.677498 2.463780 2.677320 14 H 3.667912 3.017619 2.427990 3.403421 3.667286 15 H 3.667460 2.427147 3.016499 2.677660 3.017509 16 H 4.219037 3.667386 3.667876 2.676848 2.426731 17 N 2.121433 2.121450 2.121580 1.508861 2.121388 11 12 13 14 15 11 H 0.000000 12 H 1.791622 0.000000 13 C 2.677289 3.403446 0.000000 14 H 3.667792 4.219346 1.089879 0.000000 15 H 2.427577 3.667759 1.089913 1.791558 0.000000 16 H 3.015861 3.667236 1.089862 1.791619 1.791466 17 N 2.121703 2.121690 1.508860 2.121641 2.121511 16 17 16 H 0.000000 17 N 2.121504 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 -1.159714 -0.394611 0.880903 2 1 0 -0.810277 -1.139110 1.596059 3 1 0 -1.516090 0.495751 1.398640 4 1 0 -1.944954 -0.809802 0.249303 5 6 0 0.514539 -1.216829 -0.728994 6 1 0 -0.295197 -1.621225 -1.336111 7 1 0 1.349951 -0.911893 -1.358991 8 1 0 0.840171 -1.948208 0.010536 9 6 0 -0.457868 1.030794 -1.002113 10 1 0 -0.825419 1.899967 -0.456817 11 1 0 0.391967 1.303147 -1.627741 12 1 0 -1.253076 0.593740 -1.605799 13 6 0 1.103063 0.580599 0.850190 14 1 0 1.419462 -0.177014 1.566953 15 1 0 1.930113 0.858312 0.196911 16 1 0 0.712959 1.457239 1.367027 17 7 0 0.000038 -0.000089 0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6308945 4.6308545 4.6296765 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 213.3546689322 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: "\\icnas3.cc.ic.ac.uk\hw4717\Desktop\3rdyearlab\jun_nch3_4_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.702583 0.247367 -0.666214 -0.036683 Ang= 90.73 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -214.181111018 A.U. after 11 cycles NFock= 11 Conv=0.46D-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 -0.000893277 -0.001165694 -0.002138450 2 1 0.000084262 0.000709734 0.001293581 3 1 0.000640516 0.000335207 0.001278083 4 1 0.000693395 0.000902806 0.000895735 5 6 -0.000807286 0.002443622 -0.000043427 6 1 0.000622733 -0.001306347 -0.000331110 7 1 0.000574400 -0.001270176 0.000369909 8 1 0.000107557 -0.001406847 0.000044125 9 6 0.002485334 0.000040734 0.000004552 10 1 -0.001370182 -0.000374369 0.000010623 11 1 -0.001384197 0.000159063 0.000333058 12 1 -0.001363320 0.000148472 -0.000344259 13 6 -0.000839080 -0.001219301 0.002048489 14 1 0.000074309 0.000710949 -0.001253544 15 1 0.000695249 0.000960336 -0.000935910 16 1 0.000646089 0.000328418 -0.001278521 17 7 0.000033498 0.000003393 0.000047066 ------------------------------------------------------------------- Cartesian Forces: Max 0.002485334 RMS 0.001002270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001719083 RMS 0.000902316 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=-6.30D-03 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9625D-01 Trust test= 8.80D-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 0.04732 Eigenvalues --- 0.04734 0.04735 0.05917 0.05918 0.05919 Eigenvalues --- 0.05920 0.05920 0.05920 0.05920 0.05921 Eigenvalues --- 0.14382 0.14387 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17415 0.28519 Eigenvalues --- 0.28519 0.28519 0.30321 0.36403 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 RFO step: Lambda=-2.43478280D-04 EMin= 2.29999542D-03 Quartic linear search produced a step of -0.07960. Iteration 1 RMS(Cart)= 0.00817467 RMS(Int)= 0.00003010 Iteration 2 RMS(Cart)= 0.00002656 RMS(Int)= 0.00001241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05957 0.00006 -0.00299 0.00406 0.00107 2.06064 R2 2.05954 0.00007 -0.00299 0.00409 0.00111 2.06065 R3 2.05963 0.00005 -0.00299 0.00404 0.00104 2.06067 R4 2.85132 0.00163 0.00469 -0.00094 0.00375 2.85506 R5 2.05954 0.00011 -0.00299 0.00418 0.00120 2.06074 R6 2.05954 0.00008 -0.00299 0.00411 0.00112 2.06066 R7 2.05959 0.00008 -0.00299 0.00412 0.00112 2.06072 R8 2.85131 0.00162 0.00469 -0.00097 0.00371 2.85502 R9 2.05963 0.00008 -0.00299 0.00412 0.00112 2.06075 R10 2.05955 0.00008 -0.00299 0.00413 0.00114 2.06069 R11 2.05955 0.00008 -0.00299 0.00411 0.00112 2.06067 R12 2.85133 0.00163 0.00468 -0.00092 0.00376 2.85509 R13 2.05957 0.00005 -0.00299 0.00403 0.00104 2.06061 R14 2.05964 0.00005 -0.00300 0.00405 0.00106 2.06069 R15 2.05954 0.00007 -0.00299 0.00408 0.00109 2.06063 R16 2.85133 0.00172 0.00468 -0.00065 0.00404 2.85537 A1 1.92963 -0.00150 -0.00151 -0.00641 -0.00794 1.92169 A2 1.92947 -0.00153 -0.00150 -0.00699 -0.00851 1.92096 A3 1.89153 0.00159 0.00152 0.00699 0.00849 1.90002 A4 1.92934 -0.00149 -0.00149 -0.00651 -0.00802 1.92132 A5 1.89132 0.00159 0.00154 0.00714 0.00865 1.89998 A6 1.89131 0.00154 0.00154 0.00664 0.00815 1.89947 A7 1.92978 -0.00153 -0.00152 -0.00700 -0.00855 1.92123 A8 1.92940 -0.00149 -0.00149 -0.00655 -0.00806 1.92134 A9 1.89127 0.00160 0.00154 0.00697 0.00849 1.89976 A10 1.92940 -0.00143 -0.00149 -0.00596 -0.00748 1.92192 A11 1.89130 0.00154 0.00154 0.00673 0.00824 1.89954 A12 1.89145 0.00151 0.00153 0.00667 0.00818 1.89962 A13 1.92930 -0.00145 -0.00149 -0.00621 -0.00772 1.92158 A14 1.92930 -0.00145 -0.00149 -0.00628 -0.00778 1.92151 A15 1.89115 0.00153 0.00155 0.00674 0.00827 1.89942 A16 1.92964 -0.00148 -0.00151 -0.00667 -0.00820 1.92144 A17 1.89162 0.00154 0.00151 0.00677 0.00826 1.89988 A18 1.89160 0.00150 0.00151 0.00647 0.00797 1.89957 A19 1.92946 -0.00153 -0.00150 -0.00680 -0.00832 1.92113 A20 1.92962 -0.00149 -0.00151 -0.00654 -0.00808 1.92155 A21 1.89152 0.00153 0.00152 0.00666 0.00816 1.89969 A22 1.92933 -0.00153 -0.00149 -0.00674 -0.00826 1.92107 A23 1.89131 0.00164 0.00154 0.00733 0.00884 1.90016 A24 1.89136 0.00157 0.00153 0.00697 0.00848 1.89983 A25 1.91062 0.00001 0.00000 -0.00008 -0.00008 1.91053 A26 1.91041 -0.00001 0.00002 -0.00013 -0.00011 1.91030 A27 1.91089 0.00000 -0.00002 0.00016 0.00014 1.91103 A28 1.91085 -0.00003 -0.00002 -0.00029 -0.00031 1.91054 A29 1.91061 0.00000 0.00000 0.00006 0.00006 1.91067 A30 1.91043 0.00003 0.00002 0.00028 0.00030 1.91073 D1 1.04609 0.00000 -0.00007 0.00277 0.00270 1.04879 D2 3.14060 -0.00003 -0.00008 0.00228 0.00220 -3.14038 D3 -1.04842 -0.00001 -0.00006 0.00265 0.00259 -1.04583 D4 3.14071 0.00002 -0.00008 0.00321 0.00313 -3.13935 D5 -1.04796 -0.00001 -0.00009 0.00273 0.00263 -1.04533 D6 1.04620 0.00002 -0.00008 0.00309 0.00302 1.04922 D7 -1.04833 0.00003 -0.00006 0.00332 0.00325 -1.04507 D8 1.04619 0.00000 -0.00007 0.00283 0.00276 1.04895 D9 3.14035 0.00003 -0.00006 0.00320 0.00314 -3.13969 D10 1.04659 0.00000 0.00002 -0.00070 -0.00068 1.04591 D11 -1.04765 0.00002 0.00001 -0.00031 -0.00031 -1.04796 D12 3.14127 0.00000 0.00000 -0.00052 -0.00052 3.14075 D13 3.14123 -0.00003 0.00000 -0.00123 -0.00123 3.14000 D14 1.04698 -0.00001 -0.00001 -0.00084 -0.00086 1.04612 D15 -1.04728 -0.00003 -0.00002 -0.00105 -0.00107 -1.04835 D16 -1.04768 0.00000 0.00001 -0.00068 -0.00068 -1.04835 D17 3.14126 0.00002 0.00000 -0.00030 -0.00030 3.14096 D18 1.04700 0.00000 -0.00001 -0.00050 -0.00052 1.04648 D19 1.04691 0.00000 0.00000 -0.00198 -0.00198 1.04493 D20 3.14128 -0.00002 0.00000 -0.00234 -0.00234 3.13894 D21 -1.04754 -0.00001 0.00001 -0.00228 -0.00227 -1.04981 D22 3.14109 0.00002 0.00002 -0.00167 -0.00165 3.13944 D23 -1.04773 0.00001 0.00002 -0.00203 -0.00201 -1.04973 D24 1.04664 0.00001 0.00002 -0.00196 -0.00194 1.04471 D25 -1.04725 -0.00001 -0.00002 -0.00205 -0.00206 -1.04932 D26 1.04712 -0.00002 -0.00001 -0.00241 -0.00242 1.04470 D27 3.14149 -0.00002 -0.00001 -0.00234 -0.00235 3.13913 D28 1.04668 0.00000 0.00003 -0.00144 -0.00142 1.04526 D29 -1.04783 -0.00001 0.00003 -0.00148 -0.00144 -1.04927 D30 3.14083 0.00001 0.00004 -0.00133 -0.00128 3.13955 D31 3.14108 -0.00001 0.00002 -0.00156 -0.00153 3.13955 D32 1.04657 -0.00002 0.00003 -0.00159 -0.00156 1.04502 D33 -1.04795 0.00000 0.00004 -0.00144 -0.00140 -1.04934 D34 -1.04795 0.00000 0.00004 -0.00143 -0.00139 -1.04933 D35 3.14073 -0.00001 0.00005 -0.00146 -0.00141 3.13932 D36 1.04621 0.00001 0.00006 -0.00131 -0.00125 1.04496 Item Value Threshold Converged? Maximum Force 0.001719 0.000450 NO RMS Force 0.000902 0.000300 NO Maximum Displacement 0.021137 0.001800 NO RMS Displacement 0.008180 0.001200 NO Predicted change in Energy=-1.640629D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.741951 -2.461147 1.233560 2 1 0 2.832336 -2.465998 1.223148 3 1 0 1.371580 -1.435565 1.224388 4 1 0 1.373955 -2.984278 2.116748 5 6 0 1.741554 -4.597890 0.000354 6 1 0 1.372994 -5.101337 0.894717 7 1 0 1.371224 -5.102333 -0.892666 8 1 0 2.831976 -4.586314 -0.000377 9 6 0 -0.272340 -3.172829 -0.000045 10 1 0 -0.623981 -2.140580 0.002328 11 1 0 -0.624972 -3.686767 -0.894829 12 1 0 -0.624525 -3.690649 0.892664 13 6 0 1.742442 -2.461579 -1.234099 14 1 0 2.832802 -2.466098 -1.222692 15 1 0 1.375226 -2.984661 -2.117652 16 1 0 1.371901 -1.436062 -1.225400 17 7 0 1.238510 -3.173284 -0.000146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090445 0.000000 3 H 1.090448 1.787624 0.000000 4 H 1.090462 1.787179 1.787407 0.000000 5 C 2.467077 2.688865 3.411076 2.686633 0.000000 6 H 2.687293 3.030273 3.680566 2.444443 1.090495 7 H 3.410885 3.682632 4.234041 3.680046 1.090455 8 H 2.688325 2.448010 3.682394 3.028954 1.090484 9 C 2.466909 3.410985 2.686968 2.688243 2.467097 10 H 2.686323 3.680003 2.443920 3.028919 3.410884 11 H 3.410939 4.234274 3.680382 3.682227 2.689227 12 H 2.688511 3.682238 3.029832 2.447706 2.686565 13 C 2.467659 2.688113 2.689684 3.411330 2.467327 14 H 2.687593 2.445840 3.030738 3.680844 2.689089 15 H 3.411624 3.681457 3.683605 4.234401 2.687500 16 H 2.689651 3.031340 2.449789 3.683332 3.411198 17 N 1.510835 2.130019 2.129991 2.129627 1.510812 6 7 8 9 10 6 H 0.000000 7 H 1.787383 0.000000 8 H 1.787476 1.787805 0.000000 9 C 2.688283 2.687203 3.410970 0.000000 10 H 3.681080 3.681554 4.233823 1.090502 0.000000 11 H 3.032384 2.447168 3.682352 1.090468 1.787620 12 H 2.445430 3.027089 3.680643 1.090459 1.787572 13 C 3.411257 2.688487 2.687686 2.467410 2.689191 14 H 3.682247 3.032303 2.447319 3.411194 3.681846 15 H 3.681670 2.446455 3.028245 2.689636 3.033746 16 H 4.234281 3.681338 3.681927 2.687263 2.446877 17 N 2.129848 2.129655 2.129738 1.510850 2.129638 11 12 13 14 15 11 H 0.000000 12 H 1.787497 0.000000 13 C 2.687161 3.411197 0.000000 14 H 3.681539 4.234072 1.090430 0.000000 15 H 2.447252 3.682313 1.090472 1.787286 0.000000 16 H 3.026954 3.681722 1.090440 1.787516 1.787255 17 N 2.129950 2.129713 1.510997 2.129906 2.130282 16 17 16 H 0.000000 17 N 2.130019 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 -0.916118 0.263128 1.172207 2 1 0 -0.652723 -0.414759 1.984712 3 1 0 -0.790976 1.298071 1.492066 4 1 0 -1.946308 0.089802 0.859516 5 6 0 -0.164713 -1.430695 -0.456540 6 1 0 -1.201779 -1.588069 -0.754711 7 1 0 0.499319 -1.608834 -1.302956 8 1 0 0.092723 -2.095579 0.368572 9 6 0 -0.352432 0.934188 -1.133779 10 1 0 -0.232593 1.962931 -0.792427 11 1 0 0.315531 0.737628 -1.973011 12 1 0 -1.386946 0.755377 -1.428582 13 6 0 1.433289 0.233388 0.418055 14 1 0 1.675971 -0.443966 1.237404 15 1 0 2.085348 0.038787 -0.434047 16 1 0 1.541364 1.268595 0.743210 17 7 0 0.000131 -0.000006 0.000085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6111418 4.6098936 4.6095241 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 212.9402559025 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: "\\icnas3.cc.ic.ac.uk\hw4717\Desktop\3rdyearlab\jun_nch3_4_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.966295 0.116686 -0.127543 0.190767 Ang= 29.84 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -214.181268950 A.U. after 10 cycles NFock= 10 Conv=0.22D-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 -0.000185891 -0.000372379 -0.000549573 2 1 -0.000217446 0.000027946 0.000004303 3 1 0.000122568 -0.000186531 0.000027699 4 1 0.000079456 0.000177794 -0.000118568 5 6 -0.000224323 0.000609433 -0.000032595 6 1 0.000123385 0.000070293 -0.000200534 7 1 0.000158082 0.000060291 0.000197180 8 1 -0.000237995 -0.000077382 0.000009858 9 6 0.000767254 0.000055053 0.000008128 10 1 -0.000039802 -0.000271213 -0.000016240 11 1 -0.000015740 0.000122160 0.000186877 12 1 -0.000029978 0.000118836 -0.000203369 13 6 -0.000183079 -0.000307716 0.000612111 14 1 -0.000199304 0.000035343 -0.000050033 15 1 0.000051379 0.000100696 0.000188284 16 1 0.000116138 -0.000153195 -0.000028293 17 7 -0.000084707 -0.000009430 -0.000035237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767254 RMS 0.000228113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000814356 RMS 0.000188708 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=-1.64D-04 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 4.28D-02 DXNew= 8.4853D-01 1.2836D-01 Trust test= 9.63D-01 RLast= 4.28D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.04730 Eigenvalues --- 0.04733 0.04739 0.05828 0.05829 0.05830 Eigenvalues --- 0.05831 0.05831 0.05832 0.05833 0.05835 Eigenvalues --- 0.14363 0.14384 0.14914 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16132 0.28519 Eigenvalues --- 0.28519 0.28520 0.34405 0.37160 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37303 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.43572660D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99457 0.00543 Iteration 1 RMS(Cart)= 0.00255328 RMS(Int)= 0.00000427 Iteration 2 RMS(Cart)= 0.00000440 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06064 -0.00022 -0.00001 -0.00050 -0.00050 2.06014 R2 2.06065 -0.00022 -0.00001 -0.00049 -0.00050 2.06015 R3 2.06067 -0.00021 -0.00001 -0.00047 -0.00048 2.06020 R4 2.85506 -0.00075 -0.00002 -0.00251 -0.00254 2.85253 R5 2.06074 -0.00024 -0.00001 -0.00055 -0.00055 2.06018 R6 2.06066 -0.00024 -0.00001 -0.00056 -0.00057 2.06009 R7 2.06072 -0.00024 -0.00001 -0.00055 -0.00055 2.06016 R8 2.85502 -0.00069 -0.00002 -0.00228 -0.00230 2.85272 R9 2.06075 -0.00025 -0.00001 -0.00057 -0.00058 2.06018 R10 2.06069 -0.00021 -0.00001 -0.00046 -0.00047 2.06022 R11 2.06067 -0.00021 -0.00001 -0.00048 -0.00048 2.06018 R12 2.85509 -0.00068 -0.00002 -0.00226 -0.00229 2.85281 R13 2.06061 -0.00020 -0.00001 -0.00045 -0.00046 2.06015 R14 2.06069 -0.00022 -0.00001 -0.00050 -0.00050 2.06019 R15 2.06063 -0.00018 -0.00001 -0.00040 -0.00041 2.06022 R16 2.85537 -0.00081 -0.00002 -0.00272 -0.00274 2.85263 A1 1.92169 -0.00005 0.00004 -0.00094 -0.00090 1.92079 A2 1.92096 -0.00004 0.00005 -0.00041 -0.00036 1.92060 A3 1.90002 -0.00001 -0.00005 0.00029 0.00024 1.90026 A4 1.92132 -0.00007 0.00004 -0.00072 -0.00067 1.92064 A5 1.89998 0.00004 -0.00005 0.00054 0.00049 1.90047 A6 1.89947 0.00013 -0.00004 0.00129 0.00124 1.90071 A7 1.92123 -0.00005 0.00005 -0.00049 -0.00044 1.92079 A8 1.92134 -0.00008 0.00004 -0.00097 -0.00092 1.92041 A9 1.89976 0.00005 -0.00005 0.00075 0.00070 1.90047 A10 1.92192 -0.00009 0.00004 -0.00097 -0.00093 1.92099 A11 1.89954 0.00010 -0.00004 0.00104 0.00099 1.90053 A12 1.89962 0.00007 -0.00004 0.00070 0.00065 1.90028 A13 1.92158 -0.00012 0.00004 -0.00115 -0.00111 1.92047 A14 1.92151 -0.00011 0.00004 -0.00096 -0.00091 1.92060 A15 1.89942 0.00015 -0.00004 0.00132 0.00127 1.90070 A16 1.92144 -0.00009 0.00004 -0.00100 -0.00096 1.92048 A17 1.89988 0.00007 -0.00004 0.00079 0.00074 1.90062 A18 1.89957 0.00011 -0.00004 0.00108 0.00103 1.90060 A19 1.92113 -0.00001 0.00005 -0.00046 -0.00041 1.92072 A20 1.92155 -0.00007 0.00004 -0.00076 -0.00072 1.92083 A21 1.89969 0.00008 -0.00004 0.00091 0.00086 1.90055 A22 1.92107 -0.00001 0.00004 -0.00048 -0.00044 1.92064 A23 1.90016 -0.00005 -0.00005 0.00004 -0.00001 1.90015 A24 1.89983 0.00007 -0.00005 0.00079 0.00075 1.90058 A25 1.91053 -0.00001 0.00000 -0.00010 -0.00010 1.91044 A26 1.91030 0.00005 0.00000 0.00057 0.00057 1.91087 A27 1.91103 -0.00005 0.00000 -0.00069 -0.00069 1.91033 A28 1.91054 0.00001 0.00000 0.00040 0.00040 1.91095 A29 1.91067 0.00001 0.00000 -0.00019 -0.00019 1.91048 A30 1.91073 0.00000 0.00000 0.00001 0.00001 1.91074 D1 1.04879 0.00000 -0.00001 -0.00413 -0.00415 1.04464 D2 -3.14038 0.00002 -0.00001 -0.00335 -0.00336 3.13944 D3 -1.04583 0.00002 -0.00001 -0.00342 -0.00343 -1.04926 D4 -3.13935 -0.00004 -0.00002 -0.00478 -0.00480 3.13903 D5 -1.04533 -0.00001 -0.00001 -0.00400 -0.00402 -1.04935 D6 1.04922 -0.00002 -0.00002 -0.00407 -0.00408 1.04514 D7 -1.04507 -0.00003 -0.00002 -0.00457 -0.00459 -1.04966 D8 1.04895 0.00000 -0.00001 -0.00379 -0.00381 1.04514 D9 -3.13969 -0.00001 -0.00002 -0.00386 -0.00387 3.13962 D10 1.04591 0.00003 0.00000 0.00360 0.00360 1.04951 D11 -1.04796 -0.00003 0.00000 0.00271 0.00271 -1.04525 D12 3.14075 -0.00003 0.00000 0.00257 0.00257 -3.13986 D13 3.14000 0.00006 0.00001 0.00406 0.00407 -3.13912 D14 1.04612 0.00000 0.00000 0.00318 0.00319 1.04931 D15 -1.04835 0.00000 0.00001 0.00304 0.00305 -1.04531 D16 -1.04835 0.00005 0.00000 0.00391 0.00392 -1.04444 D17 3.14096 -0.00001 0.00000 0.00303 0.00303 -3.13920 D18 1.04648 -0.00001 0.00000 0.00289 0.00289 1.04937 D19 1.04493 -0.00001 0.00001 0.00015 0.00016 1.04509 D20 3.13894 0.00001 0.00001 0.00063 0.00064 3.13958 D21 -1.04981 0.00002 0.00001 0.00065 0.00066 -1.04915 D22 3.13944 -0.00002 0.00001 0.00001 0.00002 3.13946 D23 -1.04973 0.00000 0.00001 0.00048 0.00049 -1.04924 D24 1.04471 0.00001 0.00001 0.00050 0.00051 1.04522 D25 -1.04932 -0.00002 0.00001 -0.00011 -0.00009 -1.04941 D26 1.04470 0.00000 0.00001 0.00037 0.00038 1.04508 D27 3.13913 0.00001 0.00001 0.00039 0.00040 3.13954 D28 1.04526 -0.00001 0.00001 0.00369 0.00369 1.04895 D29 -1.04927 0.00003 0.00001 0.00435 0.00435 -1.04492 D30 3.13955 0.00002 0.00001 0.00396 0.00397 -3.13966 D31 3.13955 -0.00001 0.00001 0.00369 0.00370 -3.13993 D32 1.04502 0.00003 0.00001 0.00435 0.00436 1.04938 D33 -1.04934 0.00002 0.00001 0.00397 0.00398 -1.04537 D34 -1.04933 -0.00001 0.00001 0.00360 0.00361 -1.04573 D35 3.13932 0.00002 0.00001 0.00426 0.00427 -3.13960 D36 1.04496 0.00001 0.00001 0.00388 0.00388 1.04884 Item Value Threshold Converged? Maximum Force 0.000814 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.007729 0.001800 NO RMS Displacement 0.002554 0.001200 NO Predicted change in Energy=-5.667379D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.741718 -2.461525 1.232187 2 1 0 2.831834 -2.469181 1.223226 3 1 0 1.375002 -1.434926 1.221283 4 1 0 1.371689 -2.981134 2.116290 5 6 0 1.741891 -4.596501 0.000266 6 1 0 1.371869 -5.101708 0.892672 7 1 0 1.375249 -5.100873 -0.893946 8 1 0 2.832018 -4.584821 0.002682 9 6 0 -0.271458 -3.173489 0.000098 10 1 0 -0.624673 -2.142099 0.001995 11 1 0 -0.624580 -3.687577 -0.894105 12 1 0 -0.624460 -3.690951 0.892379 13 6 0 1.741417 -2.461972 -1.232590 14 1 0 2.831546 -2.469196 -1.224025 15 1 0 1.371136 -2.982509 -2.116040 16 1 0 1.374249 -1.435487 -1.222392 17 7 0 1.238183 -3.173421 0.000022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090179 0.000000 3 H 1.090185 1.786629 0.000000 4 H 1.090208 1.786528 1.786563 0.000000 5 C 2.464904 2.684976 3.408965 2.687753 0.000000 6 H 2.687495 3.028360 3.681479 2.448280 1.090202 7 H 3.408943 3.678295 4.232417 3.681688 1.090152 8 H 2.684925 2.442471 3.678277 3.028484 1.090192 9 C 2.465322 3.409180 2.687885 2.686113 2.465469 10 H 2.686114 3.680465 2.446519 3.026498 3.409504 11 H 3.409353 4.232538 3.680711 3.680575 2.688164 12 H 2.688077 3.680781 3.032437 2.446715 2.686169 13 C 2.464777 2.687023 2.685251 3.408992 2.464984 14 H 2.687146 2.447250 3.028326 3.681163 2.685453 15 H 3.408721 3.680739 3.678688 4.232330 2.687226 16 H 2.685655 3.028881 2.443675 3.679107 3.409115 17 N 1.509494 2.128827 2.128981 2.129175 1.509596 6 7 8 9 10 6 H 0.000000 7 H 1.786621 0.000000 8 H 1.786418 1.786736 0.000000 9 C 2.686120 2.688078 3.409315 0.000000 10 H 3.679507 3.681948 4.232683 1.090198 0.000000 11 H 3.029546 2.448820 3.682030 1.090221 1.786477 12 H 2.444497 3.029467 3.679376 1.090203 1.786541 13 C 3.409034 2.685620 2.687340 2.465246 2.687917 14 H 3.679834 3.025801 2.445543 3.409272 3.681787 15 H 3.680130 2.445608 3.031594 2.685633 3.029127 16 H 4.232574 3.680072 3.680245 2.687654 2.448287 17 N 2.129082 2.129093 2.128936 1.509641 2.129286 11 12 13 14 15 11 H 0.000000 12 H 1.786487 0.000000 13 C 2.686004 3.409289 0.000000 14 H 3.679416 4.232709 1.090186 0.000000 15 H 2.443998 3.678978 1.090206 1.786611 0.000000 16 H 3.029027 3.681605 1.090224 1.786692 1.786587 17 N 2.129251 2.129220 1.509548 2.129091 2.128813 16 17 16 H 0.000000 17 N 2.129137 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 0.545062 0.449293 1.333955 2 1 0 1.612849 0.643615 1.231183 3 1 0 0.027178 1.358971 1.638562 4 1 0 0.377770 -0.339474 2.067721 5 6 0 0.711245 -1.258091 -0.436067 6 1 0 0.542837 -2.035337 0.309632 7 1 0 0.312490 -1.572793 -1.400634 8 1 0 1.777567 -1.048360 -0.522599 9 6 0 -1.478862 -0.276123 0.127590 10 1 0 -1.982583 0.637265 0.444637 11 1 0 -1.862884 -0.597574 -0.840799 12 1 0 -1.628737 -1.061852 0.868341 13 6 0 0.222663 1.084982 -1.025512 14 1 0 1.292687 1.275193 -1.111388 15 1 0 -0.175773 0.751502 -1.983943 16 1 0 -0.292888 1.989024 -0.700698 17 7 0 -0.000166 -0.000078 0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175065 4.6163782 4.6160313 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 213.0736149231 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: "\\icnas3.cc.ic.ac.uk\hw4717\Desktop\3rdyearlab\jun_nch3_4_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.723611 0.115070 -0.539568 -0.414743 Ang= 87.29 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) = -214.181276617 A.U. after 7 cycles NFock= 7 Conv=0.44D-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 -0.000047988 0.000021810 0.000056625 2 1 -0.000010752 0.000001920 0.000020712 3 1 -0.000016572 -0.000065463 -0.000025210 4 1 0.000024076 -0.000016296 -0.000040308 5 6 -0.000040150 0.000106942 0.000046299 6 1 -0.000005609 0.000015937 -0.000019934 7 1 -0.000006185 -0.000075146 -0.000002710 8 1 -0.000016779 -0.000014786 -0.000065736 9 6 0.000069132 -0.000046388 -0.000025172 10 1 0.000036295 0.000005033 0.000023726 11 1 0.000026869 0.000016402 0.000017572 12 1 0.000030264 0.000026887 -0.000019577 13 6 -0.000077160 -0.000031081 -0.000032294 14 1 -0.000050918 0.000002093 -0.000002413 15 1 0.000023131 0.000038274 0.000005052 16 1 0.000048729 -0.000062132 0.000001996 17 7 0.000013619 0.000075994 0.000061371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106942 RMS 0.000040082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162560 RMS 0.000034363 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= -7.67D-06 DEPred=-5.67D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 8.4853D-01 6.2315D-02 Trust test= 1.35D+00 RLast= 2.08D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00220 0.00230 0.00230 0.00269 0.04727 Eigenvalues --- 0.04734 0.04886 0.05812 0.05821 0.05822 Eigenvalues --- 0.05822 0.05823 0.05825 0.05825 0.05889 Eigenvalues --- 0.13456 0.14387 0.14544 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16100 0.16978 0.28458 Eigenvalues --- 0.28519 0.28540 0.32168 0.36379 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37655 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.91240003D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97963 0.02190 -0.00153 Iteration 1 RMS(Cart)= 0.00278927 RMS(Int)= 0.00000688 Iteration 2 RMS(Cart)= 0.00000711 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06014 -0.00001 0.00001 -0.00013 -0.00011 2.06003 R2 2.06015 -0.00005 0.00001 -0.00023 -0.00022 2.05994 R3 2.06020 -0.00003 0.00001 -0.00017 -0.00016 2.06003 R4 2.85253 -0.00003 0.00006 -0.00059 -0.00053 2.85200 R5 2.06018 -0.00002 0.00001 -0.00015 -0.00014 2.06004 R6 2.06009 0.00004 0.00001 -0.00001 0.00001 2.06010 R7 2.06016 -0.00002 0.00001 -0.00014 -0.00013 2.06004 R8 2.85272 -0.00005 0.00005 -0.00061 -0.00056 2.85216 R9 2.06018 -0.00001 0.00001 -0.00013 -0.00011 2.06006 R10 2.06022 -0.00003 0.00001 -0.00016 -0.00014 2.06007 R11 2.06018 -0.00004 0.00001 -0.00019 -0.00018 2.06001 R12 2.85281 -0.00016 0.00005 -0.00098 -0.00093 2.85188 R13 2.06015 -0.00005 0.00001 -0.00021 -0.00020 2.05995 R14 2.06019 -0.00003 0.00001 -0.00017 -0.00016 2.06003 R15 2.06022 -0.00008 0.00001 -0.00027 -0.00026 2.05996 R16 2.85263 -0.00002 0.00006 -0.00058 -0.00052 2.85211 A1 1.92079 0.00002 0.00001 0.00002 0.00003 1.92081 A2 1.92060 -0.00001 -0.00001 -0.00016 -0.00017 1.92043 A3 1.90026 0.00005 0.00001 0.00044 0.00045 1.90071 A4 1.92064 0.00004 0.00000 -0.00005 -0.00005 1.92059 A5 1.90047 -0.00006 0.00000 -0.00025 -0.00025 1.90022 A6 1.90071 -0.00003 -0.00001 0.00001 0.00000 1.90071 A7 1.92079 -0.00004 0.00000 -0.00040 -0.00041 1.92038 A8 1.92041 0.00002 0.00001 -0.00002 -0.00001 1.92040 A9 1.90047 -0.00003 0.00000 -0.00001 -0.00001 1.90045 A10 1.92099 -0.00005 0.00001 -0.00053 -0.00052 1.92047 A11 1.90053 0.00009 -0.00001 0.00072 0.00071 1.90124 A12 1.90028 0.00001 0.00000 0.00026 0.00026 1.90054 A13 1.92047 0.00003 0.00001 -0.00002 -0.00001 1.92047 A14 1.92060 0.00002 0.00001 -0.00020 -0.00020 1.92040 A15 1.90070 -0.00005 -0.00001 -0.00003 -0.00004 1.90065 A16 1.92048 0.00002 0.00001 0.00000 0.00001 1.92049 A17 1.90062 -0.00002 0.00000 0.00013 0.00013 1.90076 A18 1.90060 -0.00002 -0.00001 0.00012 0.00011 1.90071 A19 1.92072 -0.00002 0.00000 -0.00020 -0.00021 1.92051 A20 1.92083 -0.00001 0.00000 -0.00038 -0.00038 1.92045 A21 1.90055 -0.00001 -0.00001 0.00008 0.00007 1.90062 A22 1.92064 -0.00002 0.00000 -0.00012 -0.00012 1.92051 A23 1.90015 0.00005 0.00001 0.00041 0.00043 1.90058 A24 1.90058 0.00001 0.00000 0.00022 0.00022 1.90080 A25 1.91044 0.00001 0.00000 0.00015 0.00015 1.91059 A26 1.91087 -0.00004 -0.00001 -0.00029 -0.00030 1.91057 A27 1.91033 0.00005 0.00001 0.00052 0.00053 1.91087 A28 1.91095 0.00001 -0.00001 -0.00020 -0.00021 1.91074 A29 1.91048 -0.00001 0.00000 0.00003 0.00003 1.91051 A30 1.91074 -0.00001 0.00000 -0.00020 -0.00020 1.91053 D1 1.04464 0.00001 0.00009 0.00315 0.00324 1.04788 D2 3.13944 0.00000 0.00007 0.00282 0.00289 -3.14085 D3 -1.04926 0.00000 0.00007 0.00271 0.00278 -1.04648 D4 3.13903 0.00003 0.00010 0.00328 0.00339 -3.14076 D5 -1.04935 0.00002 0.00009 0.00295 0.00304 -1.04631 D6 1.04514 0.00001 0.00009 0.00284 0.00293 1.04807 D7 -1.04966 0.00001 0.00010 0.00308 0.00318 -1.04649 D8 1.04514 0.00000 0.00008 0.00275 0.00283 1.04797 D9 3.13962 0.00000 0.00008 0.00264 0.00272 -3.14084 D10 1.04951 -0.00004 -0.00007 -0.00683 -0.00691 1.04260 D11 -1.04525 0.00000 -0.00006 -0.00645 -0.00650 -1.05175 D12 -3.13986 0.00002 -0.00005 -0.00609 -0.00615 3.13718 D13 -3.13912 -0.00005 -0.00008 -0.00690 -0.00699 3.13708 D14 1.04931 -0.00001 -0.00007 -0.00652 -0.00658 1.04272 D15 -1.04531 0.00001 -0.00006 -0.00616 -0.00623 -1.05153 D16 -1.04444 -0.00005 -0.00008 -0.00696 -0.00704 -1.05148 D17 -3.13920 -0.00002 -0.00006 -0.00658 -0.00664 3.13735 D18 1.04937 0.00000 -0.00006 -0.00622 -0.00628 1.04309 D19 1.04509 0.00001 -0.00001 -0.00103 -0.00103 1.04406 D20 3.13958 -0.00001 -0.00002 -0.00114 -0.00116 3.13842 D21 -1.04915 -0.00003 -0.00002 -0.00136 -0.00137 -1.05052 D22 3.13946 0.00001 0.00000 -0.00099 -0.00099 3.13846 D23 -1.04924 0.00000 -0.00001 -0.00110 -0.00112 -1.05036 D24 1.04522 -0.00002 -0.00001 -0.00132 -0.00133 1.04389 D25 -1.04941 0.00002 0.00000 -0.00084 -0.00084 -1.05025 D26 1.04508 0.00001 -0.00001 -0.00095 -0.00096 1.04412 D27 3.13954 -0.00001 -0.00001 -0.00117 -0.00118 3.13836 D28 1.04895 0.00001 -0.00008 0.00264 0.00257 1.05152 D29 -1.04492 -0.00002 -0.00009 0.00212 0.00203 -1.04289 D30 -3.13966 -0.00001 -0.00008 0.00248 0.00239 -3.13727 D31 -3.13993 0.00002 -0.00008 0.00269 0.00261 -3.13732 D32 1.04938 -0.00001 -0.00009 0.00217 0.00208 1.05146 D33 -1.04537 0.00000 -0.00008 0.00252 0.00244 -1.04293 D34 -1.04573 0.00003 -0.00008 0.00292 0.00285 -1.04288 D35 -3.13960 0.00000 -0.00009 0.00240 0.00232 -3.13728 D36 1.04884 0.00001 -0.00008 0.00276 0.00268 1.05152 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.011120 0.001800 NO RMS Displacement 0.002789 0.001200 NO Predicted change in Energy=-9.927875D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.740689 -2.461611 1.232470 2 1 0 2.830760 -2.466288 1.223371 3 1 0 1.371189 -1.436122 1.222697 4 1 0 1.372389 -2.983017 2.116133 5 6 0 1.741692 -4.596218 0.000587 6 1 0 1.376531 -5.099347 0.896073 7 1 0 1.370286 -5.103130 -0.890220 8 1 0 2.831754 -4.585068 -0.003203 9 6 0 -0.270753 -3.173353 -0.000786 10 1 0 -0.623891 -2.142001 0.002083 11 1 0 -0.623467 -3.686390 -0.895661 12 1 0 -0.624375 -3.691592 0.890682 13 6 0 1.741984 -2.462224 -1.232315 14 1 0 2.831998 -2.471446 -1.224604 15 1 0 1.370312 -2.981191 -2.116001 16 1 0 1.377137 -1.435066 -1.221334 17 7 0 1.238397 -3.173306 0.000028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090119 0.000000 3 H 1.090071 1.786503 0.000000 4 H 1.090123 1.786303 1.786369 0.000000 5 C 2.464565 2.686610 3.408377 2.685952 0.000000 6 H 2.683919 3.025708 3.677762 2.442830 1.090127 7 H 3.408904 3.681465 4.232182 3.678728 1.090155 8 H 2.688192 2.448206 3.681296 3.031154 1.090125 9 C 2.464426 3.408502 2.685304 2.686539 2.464647 10 H 2.684631 3.678495 2.443054 3.026821 3.408690 11 H 3.408556 4.232095 3.678288 3.680907 2.687940 12 H 2.687601 3.681034 3.029795 2.447627 2.684938 13 C 2.464785 2.686232 2.686533 3.408801 2.464544 14 H 2.688543 2.447981 3.032350 3.681397 2.684123 15 H 3.408724 3.680957 3.678879 4.232135 2.688156 16 H 2.684608 3.025396 2.444039 3.678975 3.408647 17 N 1.509211 2.128864 2.128465 2.128865 1.509300 6 7 8 9 10 6 H 0.000000 7 H 1.786308 0.000000 8 H 1.786296 1.786358 0.000000 9 C 2.688374 2.684798 3.408591 0.000000 10 H 3.680598 3.679841 4.232031 1.090138 0.000000 11 H 3.034262 2.445859 3.680034 1.090144 1.786360 12 H 2.446513 3.023693 3.679966 1.090109 1.786292 13 C 3.408520 2.688786 2.684172 2.464443 2.687685 14 H 3.677162 3.028890 2.441151 3.408440 3.681911 15 H 3.682284 2.450544 3.028556 2.684056 3.027766 16 H 4.232064 3.682984 3.677263 2.688293 2.449617 17 N 2.128759 2.129356 2.128819 1.509150 2.128781 11 12 13 14 15 11 H 0.000000 12 H 1.786351 0.000000 13 C 2.684637 3.408536 0.000000 14 H 3.677571 4.231986 1.090080 0.000000 15 H 2.441657 3.677444 1.090123 1.786324 0.000000 16 H 3.029346 3.682197 1.090086 1.786257 1.786331 17 N 2.128861 2.128804 1.509273 2.128824 2.128823 16 17 16 H 0.000000 17 N 2.128955 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 -1.189900 0.130028 0.919288 2 1 0 -1.114670 -0.623869 1.703085 3 1 0 -1.188656 1.127578 1.358775 4 1 0 -2.101306 -0.022268 0.340916 5 6 0 0.010649 -1.377217 -0.617259 6 1 0 -0.912118 -1.518817 -1.180133 7 1 0 0.870281 -1.459992 -1.282556 8 1 0 0.080795 -2.119815 0.177726 9 6 0 -0.090884 1.039475 -1.090305 10 1 0 -0.101184 2.029596 -0.634283 11 1 0 0.773860 0.939518 -1.746538 12 1 0 -1.009145 0.879112 -1.655474 13 6 0 1.270176 0.207705 0.788299 14 1 0 1.328563 -0.549984 1.569818 15 1 0 2.122521 0.116153 0.114879 16 1 0 1.251013 1.202593 1.233404 17 7 0 -0.000028 0.000035 0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6186687 4.6185462 4.6177921 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 213.1089858314 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw4717\Desktop\3rdyearlab\jun_nch3_4_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.647447 -0.210150 0.604578 0.413684 Ang= -99.30 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) = -214.181273795 A.U. after 7 cycles NFock= 7 Conv=0.26D-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 0.000080038 0.000053305 0.000079033 2 1 0.000005548 -0.000048778 -0.000065535 3 1 0.000007718 0.000062532 0.000008221 4 1 -0.000073366 -0.000028290 0.000005863 5 6 0.000015244 -0.000141540 0.000011113 6 1 -0.000036143 0.000000813 0.000018627 7 1 0.000015370 0.000068746 -0.000051536 8 1 0.000031651 0.000030713 0.000051920 9 6 -0.000121155 -0.000022340 -0.000017432 10 1 0.000011876 0.000050960 -0.000024953 11 1 -0.000036540 -0.000023528 -0.000029723 12 1 0.000030446 -0.000013830 0.000047628 13 6 0.000041624 0.000023234 -0.000032890 14 1 0.000083074 0.000040392 0.000011632 15 1 0.000005575 -0.000051573 -0.000025026 16 1 -0.000058326 0.000057136 -0.000000932 17 7 -0.000002634 -0.000057954 0.000013989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141540 RMS 0.000047963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127438 RMS 0.000040016 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 2.82D-06 DEPred=-9.93D-07 R=-2.84D+00 Trust test=-2.84D+00 RLast= 2.33D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00226 0.00230 0.00243 0.00569 0.04733 Eigenvalues --- 0.04748 0.04920 0.05754 0.05819 0.05820 Eigenvalues --- 0.05821 0.05822 0.05823 0.05847 0.05916 Eigenvalues --- 0.11735 0.14399 0.14482 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16086 0.16499 0.17656 0.28083 Eigenvalues --- 0.28521 0.28633 0.30864 0.36828 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37397 0.37636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.88757399D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.39105 0.59559 0.00835 0.00501 Iteration 1 RMS(Cart)= 0.00197326 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06003 0.00001 0.00007 -0.00004 0.00003 2.06005 R2 2.05994 0.00005 0.00013 -0.00007 0.00006 2.06000 R3 2.06003 0.00004 0.00010 -0.00005 0.00005 2.06009 R4 2.85200 0.00005 0.00034 -0.00013 0.00021 2.85220 R5 2.06004 0.00003 0.00009 -0.00004 0.00004 2.06008 R6 2.06010 0.00001 0.00000 0.00004 0.00004 2.06013 R7 2.06004 0.00003 0.00008 -0.00003 0.00005 2.06009 R8 2.85216 0.00005 0.00035 -0.00016 0.00019 2.85235 R9 2.06006 0.00004 0.00007 -0.00001 0.00007 2.06013 R10 2.06007 0.00004 0.00009 -0.00003 0.00005 2.06013 R11 2.06001 0.00004 0.00011 -0.00006 0.00005 2.06006 R12 2.85188 0.00012 0.00058 -0.00033 0.00025 2.85213 R13 2.05995 0.00008 0.00012 -0.00004 0.00008 2.06004 R14 2.06003 0.00005 0.00010 -0.00004 0.00006 2.06009 R15 2.05996 0.00007 0.00016 -0.00008 0.00007 2.06004 R16 2.85211 0.00010 0.00033 -0.00005 0.00028 2.85240 A1 1.92081 0.00003 0.00004 0.00010 0.00014 1.92095 A2 1.92043 0.00008 0.00015 0.00003 0.00018 1.92060 A3 1.90071 -0.00013 -0.00032 0.00000 -0.00032 1.90039 A4 1.92059 0.00001 0.00008 0.00005 0.00013 1.92072 A5 1.90022 0.00006 0.00010 -0.00001 0.00009 1.90031 A6 1.90071 -0.00005 -0.00006 -0.00017 -0.00022 1.90049 A7 1.92038 0.00006 0.00030 -0.00011 0.00019 1.92057 A8 1.92040 0.00002 0.00006 0.00007 0.00012 1.92053 A9 1.90045 -0.00001 -0.00004 -0.00003 -0.00007 1.90038 A10 1.92047 0.00005 0.00037 -0.00024 0.00012 1.92059 A11 1.90124 -0.00009 -0.00049 0.00025 -0.00024 1.90101 A12 1.90054 -0.00003 -0.00021 0.00007 -0.00014 1.90040 A13 1.92047 0.00000 0.00006 0.00006 0.00012 1.92059 A14 1.92040 0.00004 0.00017 -0.00006 0.00011 1.92052 A15 1.90065 -0.00004 -0.00003 -0.00018 -0.00021 1.90044 A16 1.92049 0.00001 0.00005 0.00009 0.00014 1.92063 A17 1.90076 0.00006 -0.00013 0.00024 0.00011 1.90086 A18 1.90071 -0.00008 -0.00012 -0.00016 -0.00028 1.90044 A19 1.92051 0.00000 0.00017 -0.00011 0.00007 1.92058 A20 1.92045 0.00000 0.00028 -0.00022 0.00006 1.92051 A21 1.90062 0.00004 -0.00010 0.00013 0.00003 1.90066 A22 1.92051 0.00002 0.00012 -0.00008 0.00004 1.92056 A23 1.90058 -0.00003 -0.00030 0.00023 -0.00007 1.90051 A24 1.90080 -0.00003 -0.00019 0.00005 -0.00014 1.90066 A25 1.91059 -0.00002 -0.00009 0.00001 -0.00008 1.91051 A26 1.91057 0.00002 0.00018 -0.00019 -0.00001 1.91056 A27 1.91087 -0.00002 -0.00032 0.00031 -0.00001 1.91086 A28 1.91074 0.00000 0.00012 -0.00013 0.00000 1.91074 A29 1.91051 0.00001 -0.00002 0.00006 0.00004 1.91055 A30 1.91053 0.00001 0.00012 -0.00007 0.00006 1.91059 D1 1.04788 -0.00002 -0.00193 0.00007 -0.00186 1.04602 D2 -3.14085 -0.00002 -0.00173 -0.00019 -0.00192 3.14042 D3 -1.04648 -0.00001 -0.00166 -0.00020 -0.00186 -1.04834 D4 -3.14076 -0.00002 -0.00201 0.00019 -0.00183 3.14059 D5 -1.04631 -0.00002 -0.00181 -0.00008 -0.00189 -1.04820 D6 1.04807 -0.00002 -0.00174 -0.00009 -0.00183 1.04624 D7 -1.04649 -0.00001 -0.00189 0.00014 -0.00175 -1.04824 D8 1.04797 -0.00001 -0.00169 -0.00013 -0.00181 1.04616 D9 -3.14084 0.00000 -0.00162 -0.00013 -0.00175 3.14059 D10 1.04260 0.00003 0.00416 -0.00078 0.00338 1.04598 D11 -1.05175 0.00002 0.00393 -0.00048 0.00345 -1.04830 D12 3.13718 0.00001 0.00371 -0.00036 0.00335 3.14053 D13 3.13708 0.00005 0.00421 -0.00078 0.00342 3.14050 D14 1.04272 0.00004 0.00397 -0.00048 0.00349 1.04621 D15 -1.05153 0.00002 0.00376 -0.00036 0.00340 -1.04814 D16 -1.05148 0.00003 0.00424 -0.00089 0.00335 -1.04813 D17 3.13735 0.00002 0.00400 -0.00059 0.00342 3.14077 D18 1.04309 0.00001 0.00379 -0.00046 0.00333 1.04642 D19 1.04406 0.00000 0.00064 0.00074 0.00138 1.04544 D20 3.13842 -0.00001 0.00071 0.00056 0.00127 3.13970 D21 -1.05052 0.00001 0.00084 0.00052 0.00136 -1.04916 D22 3.13846 0.00001 0.00061 0.00085 0.00147 3.13993 D23 -1.05036 0.00000 0.00068 0.00068 0.00136 -1.04900 D24 1.04389 0.00002 0.00081 0.00063 0.00144 1.04533 D25 -1.05025 0.00002 0.00052 0.00101 0.00153 -1.04872 D26 1.04412 0.00001 0.00059 0.00083 0.00142 1.04554 D27 3.13836 0.00003 0.00072 0.00078 0.00151 3.13987 D28 1.05152 -0.00004 -0.00160 -0.00211 -0.00371 1.04781 D29 -1.04289 -0.00001 -0.00129 -0.00235 -0.00364 -1.04652 D30 -3.13727 -0.00002 -0.00150 -0.00219 -0.00370 -3.14096 D31 -3.13732 -0.00003 -0.00163 -0.00202 -0.00365 -3.14098 D32 1.05146 0.00000 -0.00132 -0.00226 -0.00358 1.04788 D33 -1.04293 -0.00001 -0.00153 -0.00210 -0.00364 -1.04656 D34 -1.04288 -0.00004 -0.00177 -0.00195 -0.00372 -1.04660 D35 -3.13728 -0.00002 -0.00146 -0.00219 -0.00365 -3.14093 D36 1.05152 -0.00003 -0.00167 -0.00203 -0.00370 1.04781 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.006505 0.001800 NO RMS Displacement 0.001973 0.001200 NO Predicted change in Energy=-1.072248D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.741288 -2.461826 1.232438 2 1 0 2.831365 -2.468480 1.223562 3 1 0 1.373496 -1.435692 1.222119 4 1 0 1.371671 -2.982452 2.116044 5 6 0 1.741575 -4.596363 0.000234 6 1 0 1.373804 -5.100496 0.894114 7 1 0 1.372541 -5.101933 -0.892344 8 1 0 2.831669 -4.585162 -0.000503 9 6 0 -0.270904 -3.173224 -0.000167 10 1 0 -0.623744 -2.141731 0.001618 11 1 0 -0.624171 -3.687376 -0.894217 12 1 0 -0.623907 -3.690288 0.892262 13 6 0 1.741624 -2.462024 -1.232554 14 1 0 2.831693 -2.468058 -1.223385 15 1 0 1.372560 -2.983046 -2.116163 16 1 0 1.373695 -1.435909 -1.223051 17 7 0 1.238378 -3.173310 -0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090134 0.000000 3 H 1.090105 1.786627 0.000000 4 H 1.090150 1.786449 1.786497 0.000000 5 C 2.464666 2.685529 3.408567 2.686669 0.000000 6 H 2.685533 3.026637 3.679454 2.445246 1.090150 7 H 3.408935 3.679715 4.232290 3.680027 1.090175 8 H 2.686565 2.445134 3.679706 3.029859 1.090152 9 C 2.464613 3.408555 2.686457 2.685664 2.464831 10 H 2.685285 3.679361 2.444808 3.026432 3.408805 11 H 3.408816 4.232189 3.679624 3.679942 2.687573 12 H 2.686817 3.679875 3.030120 2.445609 2.685552 13 C 2.464992 2.687022 2.685944 3.408932 2.464786 14 H 2.687023 2.446948 3.028632 3.680768 2.686128 15 H 3.408924 3.680579 3.679461 4.232207 2.686653 16 H 2.686458 3.029344 2.445170 3.679858 3.408846 17 N 1.509320 2.128736 2.128654 2.128817 1.509399 6 7 8 9 10 6 H 0.000000 7 H 1.786458 0.000000 8 H 1.786415 1.786473 0.000000 9 C 2.686853 2.686412 3.408743 0.000000 10 H 3.679815 3.680641 4.232049 1.090173 0.000000 11 H 3.030996 2.447005 3.680703 1.090173 1.786488 12 H 2.445309 3.027105 3.679515 1.090136 1.786414 13 C 3.408745 2.687208 2.685864 2.464721 2.687142 14 H 3.679534 3.029193 2.444907 3.408757 3.680648 15 H 3.680403 2.446920 3.028498 2.685998 3.029528 16 H 4.232208 3.680910 3.679417 2.686710 2.446990 17 N 2.128811 2.129284 2.128827 1.509281 2.128769 11 12 13 14 15 11 H 0.000000 12 H 1.786482 0.000000 13 C 2.685692 3.408696 0.000000 14 H 3.679413 4.232136 1.090124 0.000000 15 H 2.444620 3.679225 1.090155 1.786430 0.000000 16 H 3.027986 3.680650 1.090125 1.786362 1.786416 17 N 2.129076 2.128735 1.509423 2.129011 2.128926 16 17 16 H 0.000000 17 N 2.129016 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 -0.965958 0.276490 1.126313 2 1 0 -0.970466 -0.576817 1.804722 3 1 0 -0.643409 1.173272 1.655532 4 1 0 -1.961562 0.426862 0.708477 5 6 0 -0.433814 -1.241062 -0.741422 6 1 0 -1.434268 -1.080253 -1.143493 7 1 0 0.268748 -1.431738 -1.552921 8 1 0 -0.440707 -2.082117 -0.047873 9 6 0 0.015378 1.173597 -0.948896 10 1 0 0.327849 2.064336 -0.403532 11 1 0 0.716601 0.965246 -1.757198 12 1 0 -0.987735 1.314914 -1.351626 13 6 0 1.384415 -0.209046 0.564010 14 1 0 1.362889 -1.058425 1.246990 15 1 0 2.073774 -0.407162 -0.256949 16 1 0 1.688059 0.691732 1.097650 17 7 0 0.000015 0.000039 0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6181783 4.6179310 4.6172257 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 213.0972825201 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw4717\Desktop\3rdyearlab\jun_nch3_4_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986898 -0.060215 -0.083342 0.124343 Ang= -18.57 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) = -214.181273616 A.U. after 7 cycles NFock= 7 Conv=0.11D-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 0.000000275 -0.000031489 0.000014120 2 1 0.000005849 0.000030611 -0.000033394 3 1 0.000015950 0.000079492 0.000046279 4 1 -0.000026855 -0.000002622 -0.000004287 5 6 0.000047503 -0.000090684 0.000028929 6 1 -0.000016664 0.000000509 -0.000002019 7 1 -0.000007025 0.000077618 -0.000007769 8 1 -0.000001638 0.000004088 0.000009757 9 6 -0.000050883 0.000018683 0.000042002 10 1 -0.000013958 0.000001975 -0.000049604 11 1 -0.000009074 0.000006137 0.000001178 12 1 -0.000018800 -0.000010739 0.000025629 13 6 0.000002633 -0.000018381 -0.000038239 14 1 0.000048153 0.000014479 0.000067272 15 1 -0.000006946 -0.000014579 0.000001010 16 1 -0.000039940 0.000023532 0.000004788 17 7 0.000071420 -0.000088630 -0.000105651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105651 RMS 0.000038248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112033 RMS 0.000029388 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.79D-07 DEPred=-1.07D-06 R=-1.67D-01 Trust test=-1.67D-01 RLast= 1.66D-02 DXMaxT set to 1.26D-01 ITU= -1 -1 1 1 1 0 Eigenvalues --- 0.00105 0.00229 0.00236 0.00490 0.04672 Eigenvalues --- 0.04738 0.04791 0.05668 0.05818 0.05821 Eigenvalues --- 0.05821 0.05823 0.05823 0.05855 0.06253 Eigenvalues --- 0.13842 0.14450 0.14584 0.15493 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16082 0.16385 0.20397 0.27780 Eigenvalues --- 0.28513 0.29691 0.31133 0.36797 0.37203 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37436 0.38319 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.59421006D-07. DidBck=T Rises=F RFO-DIIS coefs: -0.08026 0.35849 0.69461 0.01671 0.01046 Iteration 1 RMS(Cart)= 0.00092573 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06005 0.00001 0.00005 -0.00008 -0.00002 2.06003 R2 2.06000 0.00007 0.00009 -0.00010 -0.00001 2.05999 R3 2.06009 0.00001 0.00006 -0.00009 -0.00003 2.06005 R4 2.85220 0.00005 0.00019 -0.00025 -0.00005 2.85215 R5 2.06008 0.00000 0.00006 -0.00009 -0.00003 2.06006 R6 2.06013 -0.00003 -0.00004 0.00005 0.00001 2.06014 R7 2.06009 0.00000 0.00004 -0.00006 -0.00002 2.06007 R8 2.85235 0.00002 0.00022 -0.00033 -0.00010 2.85225 R9 2.06013 0.00001 0.00001 -0.00002 0.00000 2.06012 R10 2.06013 0.00000 0.00005 -0.00008 -0.00003 2.06010 R11 2.06006 0.00003 0.00007 -0.00009 -0.00002 2.06004 R12 2.85213 0.00009 0.00042 -0.00058 -0.00015 2.85197 R13 2.06004 0.00005 0.00006 -0.00006 -0.00001 2.06003 R14 2.06009 0.00001 0.00005 -0.00007 -0.00002 2.06007 R15 2.06004 0.00004 0.00011 -0.00015 -0.00004 2.06000 R16 2.85240 -0.00002 0.00010 -0.00017 -0.00007 2.85233 A1 1.92095 -0.00004 -0.00006 0.00008 0.00003 1.92098 A2 1.92060 0.00003 0.00003 0.00006 0.00009 1.92070 A3 1.90039 -0.00004 -0.00007 0.00001 -0.00007 1.90032 A4 1.92072 -0.00003 0.00000 0.00005 0.00005 1.92077 A5 1.90031 0.00010 -0.00002 0.00008 0.00005 1.90036 A6 1.90049 -0.00003 0.00012 -0.00029 -0.00016 1.90032 A7 1.92057 0.00004 0.00020 -0.00019 0.00000 1.92057 A8 1.92053 0.00001 -0.00002 0.00015 0.00013 1.92066 A9 1.90038 0.00001 -0.00002 -0.00002 -0.00004 1.90034 A10 1.92059 0.00004 0.00035 -0.00043 -0.00009 1.92050 A11 1.90101 -0.00011 -0.00037 0.00033 -0.00004 1.90096 A12 1.90040 0.00002 -0.00015 0.00018 0.00003 1.90044 A13 1.92059 -0.00003 -0.00001 0.00003 0.00002 1.92061 A14 1.92052 0.00000 0.00012 -0.00009 0.00003 1.92055 A15 1.90044 0.00001 0.00014 -0.00027 -0.00014 1.90031 A16 1.92063 -0.00001 -0.00004 0.00013 0.00009 1.92072 A17 1.90086 0.00001 -0.00032 0.00039 0.00008 1.90094 A18 1.90044 0.00001 0.00011 -0.00020 -0.00009 1.90035 A19 1.92058 0.00005 0.00017 -0.00011 0.00006 1.92065 A20 1.92051 0.00003 0.00031 -0.00038 -0.00007 1.92044 A21 1.90066 -0.00006 -0.00020 0.00013 -0.00007 1.90059 A22 1.92056 0.00001 0.00014 -0.00013 0.00001 1.92057 A23 1.90051 0.00000 -0.00032 0.00043 0.00011 1.90062 A24 1.90066 -0.00002 -0.00012 0.00007 -0.00005 1.90061 A25 1.91051 0.00002 -0.00002 0.00007 0.00005 1.91055 A26 1.91056 -0.00001 0.00022 -0.00036 -0.00014 1.91042 A27 1.91086 -0.00002 -0.00036 0.00050 0.00014 1.91100 A28 1.91074 -0.00001 0.00015 -0.00021 -0.00006 1.91067 A29 1.91055 0.00000 -0.00006 0.00010 0.00004 1.91059 A30 1.91059 0.00002 0.00008 -0.00011 -0.00002 1.91056 D1 1.04602 0.00001 -0.00024 0.00087 0.00063 1.04664 D2 3.14042 0.00001 0.00005 0.00044 0.00049 3.14091 D3 -1.04834 0.00001 0.00007 0.00039 0.00046 -1.04788 D4 3.14059 -0.00001 -0.00037 0.00102 0.00065 3.14124 D5 -1.04820 -0.00001 -0.00007 0.00059 0.00052 -1.04768 D6 1.04624 0.00000 -0.00006 0.00054 0.00049 1.04672 D7 -1.04824 0.00000 -0.00031 0.00096 0.00065 -1.04759 D8 1.04616 0.00001 -0.00001 0.00053 0.00052 1.04667 D9 3.14059 0.00001 0.00000 0.00048 0.00049 3.14107 D10 1.04598 0.00003 0.00124 -0.00146 -0.00021 1.04577 D11 -1.04830 0.00002 0.00090 -0.00093 -0.00003 -1.04834 D12 3.14053 0.00001 0.00075 -0.00074 0.00001 3.14054 D13 3.14050 0.00002 0.00125 -0.00151 -0.00026 3.14024 D14 1.04621 0.00002 0.00090 -0.00098 -0.00008 1.04613 D15 -1.04814 0.00000 0.00075 -0.00079 -0.00004 -1.04817 D16 -1.04813 0.00000 0.00136 -0.00173 -0.00037 -1.04850 D17 3.14077 0.00000 0.00102 -0.00121 -0.00019 3.14058 D18 1.04642 -0.00002 0.00087 -0.00101 -0.00014 1.04628 D19 1.04544 0.00001 -0.00073 0.00195 0.00122 1.04666 D20 3.13970 0.00002 -0.00053 0.00168 0.00115 3.14085 D21 -1.04916 0.00003 -0.00047 0.00162 0.00115 -1.04801 D22 3.13993 -0.00001 -0.00085 0.00206 0.00121 3.14114 D23 -1.04900 0.00000 -0.00065 0.00179 0.00114 -1.04786 D24 1.04533 0.00001 -0.00059 0.00173 0.00114 1.04647 D25 -1.04872 -0.00001 -0.00102 0.00234 0.00131 -1.04741 D26 1.04554 0.00001 -0.00083 0.00207 0.00125 1.04678 D27 3.13987 0.00002 -0.00077 0.00201 0.00124 3.14111 D28 1.04781 -0.00002 0.00207 -0.00425 -0.00218 1.04563 D29 -1.04652 -0.00002 0.00236 -0.00470 -0.00234 -1.04887 D30 -3.14096 -0.00003 0.00217 -0.00445 -0.00228 3.13994 D31 -3.14098 0.00000 0.00198 -0.00405 -0.00207 3.14013 D32 1.04788 -0.00001 0.00226 -0.00450 -0.00224 1.04564 D33 -1.04656 -0.00001 0.00207 -0.00425 -0.00217 -1.04874 D34 -1.04660 -0.00001 0.00188 -0.00391 -0.00202 -1.04862 D35 -3.14093 -0.00001 0.00217 -0.00436 -0.00219 3.14006 D36 1.04781 -0.00002 0.00198 -0.00410 -0.00212 1.04569 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003539 0.001800 NO RMS Displacement 0.000926 0.001200 YES Predicted change in Energy=-3.522314D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.741368 -2.462065 1.232518 2 1 0 2.831434 -2.468402 1.223361 3 1 0 1.373253 -1.436047 1.222666 4 1 0 1.372035 -2.983217 2.115913 5 6 0 1.741328 -4.596411 0.000037 6 1 0 1.373539 -5.100491 0.893921 7 1 0 1.372021 -5.101810 -0.892529 8 1 0 2.831414 -4.585479 -0.000986 9 6 0 -0.270748 -3.172989 -0.000060 10 1 0 -0.623293 -2.141396 0.000659 11 1 0 -0.624245 -3.688006 -0.893503 12 1 0 -0.623654 -3.688978 0.893016 13 6 0 1.741649 -2.461996 -1.232544 14 1 0 2.831714 -2.466185 -1.222256 15 1 0 1.374309 -2.984101 -2.116218 16 1 0 1.372057 -1.436495 -1.223962 17 7 0 1.238452 -3.173302 -0.000032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090123 0.000000 3 H 1.090099 1.786630 0.000000 4 H 1.090134 1.786484 1.786512 0.000000 5 C 2.464639 2.685753 3.408548 2.686206 0.000000 6 H 2.685375 3.026860 3.679161 2.444609 1.090135 7 H 3.408885 3.679907 4.232241 3.679559 1.090179 8 H 2.686750 2.445617 3.680011 3.029569 1.090141 9 C 2.464401 3.408333 2.686031 2.685534 2.464667 10 H 2.685503 3.679276 2.444793 3.027259 3.408597 11 H 3.408669 4.232052 3.679604 3.679462 2.686923 12 H 2.685872 3.679207 3.028532 2.444658 2.685886 13 C 2.465062 2.686846 2.686325 3.408877 2.464747 14 H 2.686036 2.445619 3.027529 3.679858 2.687155 15 H 3.409001 3.679939 3.680301 4.232132 2.685663 16 H 2.687467 3.030513 2.446628 3.680640 3.408754 17 N 1.509293 2.128654 2.128665 2.128661 1.509346 6 7 8 9 10 6 H 0.000000 7 H 1.786451 0.000000 8 H 1.786475 1.786414 0.000000 9 C 2.686662 2.686176 3.408598 0.000000 10 H 3.679878 3.680097 4.231849 1.090171 0.000000 11 H 3.030040 2.446206 3.680167 1.090157 1.786485 12 H 2.445639 3.027702 3.679735 1.090125 1.786425 13 C 3.408667 2.687164 2.685796 2.464603 2.686359 14 H 3.680224 3.030832 2.445998 3.408607 3.679413 15 H 3.679681 2.445836 3.026843 2.687009 3.030138 16 H 4.232057 3.680270 3.679878 2.685545 2.444995 17 N 2.128723 2.129210 2.128797 1.509200 2.128597 11 12 13 14 15 11 H 0.000000 12 H 1.786519 0.000000 13 C 2.686169 3.408540 0.000000 14 H 3.680296 4.231922 1.090121 0.000000 15 H 2.446372 3.680244 1.090143 1.786458 0.000000 16 H 3.027165 3.679421 1.090104 1.786299 1.786396 17 N 2.129049 2.128590 1.509386 2.128926 2.128966 16 17 16 H 0.000000 17 N 2.128933 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 -1.017552 0.286885 1.077185 2 1 0 -0.834038 -0.377448 1.921787 3 1 0 -0.916623 1.326226 1.390072 4 1 0 -2.015678 0.112892 0.674863 5 6 0 -0.127923 -1.437186 -0.442876 6 1 0 -1.133533 -1.598309 -0.831699 7 1 0 0.609569 -1.634147 -1.221209 8 1 0 0.050190 -2.087618 0.413641 9 6 0 -0.242879 0.912796 -1.177009 10 1 0 -0.148943 1.947375 -0.846410 11 1 0 0.496603 0.698600 -1.948844 12 1 0 -1.247051 0.733175 -1.561387 13 6 0 1.388356 0.237498 0.542675 14 1 0 1.553207 -0.424734 1.392755 15 1 0 2.115036 0.026224 -0.241998 16 1 0 1.470979 1.277692 0.858107 17 7 0 0.000038 0.000017 0.000067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6187418 4.6181796 4.6173468 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 213.1036348445 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw4717\Desktop\3rdyearlab\jun_nch3_4_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987304 0.108754 -0.006479 -0.115593 Ang= 18.28 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) = -214.181277149 A.U. after 6 cycles NFock= 6 Conv=0.60D-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 -0.000012295 0.000006857 -0.000041437 2 1 0.000038307 0.000030833 0.000023649 3 1 0.000030517 0.000052751 0.000016111 4 1 0.000003382 -0.000020730 0.000050799 5 6 -0.000010504 -0.000044651 0.000016483 6 1 0.000007999 -0.000024887 0.000017742 7 1 -0.000003059 0.000047219 0.000000625 8 1 0.000027171 0.000005821 0.000003081 9 6 -0.000091985 0.000031169 -0.000031924 10 1 -0.000048963 0.000003079 0.000010556 11 1 0.000042263 0.000003329 -0.000012775 12 1 -0.000029397 -0.000011246 0.000032939 13 6 0.000048470 0.000064325 -0.000040795 14 1 0.000011702 -0.000035797 0.000019808 15 1 -0.000026203 -0.000039998 -0.000008741 16 1 -0.000037663 0.000014974 0.000030672 17 7 0.000050256 -0.000083047 -0.000086793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091985 RMS 0.000036287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128087 RMS 0.000031137 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.53D-06 DEPred=-3.52D-07 R= 1.00D+01 TightC=F SS= 1.41D+00 RLast= 7.69D-03 DXNew= 2.1213D-01 2.3066D-02 Trust test= 1.00D+01 RLast= 7.69D-03 DXMaxT set to 1.26D-01 ITU= 1 -1 -1 1 1 1 0 Eigenvalues --- 0.00216 0.00232 0.00362 0.00688 0.04698 Eigenvalues --- 0.04813 0.04900 0.05665 0.05821 0.05822 Eigenvalues --- 0.05823 0.05826 0.05865 0.06049 0.06259 Eigenvalues --- 0.13297 0.14373 0.14626 0.15634 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16065 0.16599 0.21499 0.22117 0.27930 Eigenvalues --- 0.28601 0.30982 0.31903 0.36632 0.37227 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.37387 0.39523 0.40747 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.42418386D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.48942 -0.03666 0.17385 0.34049 0.03291 Iteration 1 RMS(Cart)= 0.00073763 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06003 0.00004 0.00005 0.00001 0.00007 2.06010 R2 2.05999 0.00004 0.00007 -0.00001 0.00006 2.06005 R3 2.06005 0.00005 0.00006 0.00002 0.00009 2.06014 R4 2.85215 0.00009 0.00020 0.00002 0.00022 2.85237 R5 2.06006 0.00002 0.00006 -0.00001 0.00005 2.06011 R6 2.06014 -0.00002 -0.00001 -0.00001 -0.00002 2.06012 R7 2.06007 0.00003 0.00005 0.00001 0.00005 2.06012 R8 2.85225 0.00002 0.00023 -0.00011 0.00012 2.85237 R9 2.06012 0.00002 0.00003 0.00001 0.00004 2.06016 R10 2.06010 -0.00001 0.00005 -0.00004 0.00002 2.06011 R11 2.06004 0.00004 0.00006 0.00000 0.00007 2.06011 R12 2.85197 0.00013 0.00036 -0.00005 0.00032 2.85229 R13 2.06003 0.00001 0.00005 -0.00002 0.00003 2.06005 R14 2.06007 0.00003 0.00005 0.00001 0.00006 2.06014 R15 2.06000 0.00003 0.00009 -0.00003 0.00006 2.06006 R16 2.85233 0.00000 0.00016 -0.00008 0.00009 2.85241 A1 1.92098 -0.00005 -0.00007 -0.00009 -0.00016 1.92081 A2 1.92070 -0.00003 -0.00007 -0.00005 -0.00012 1.92058 A3 1.90032 0.00004 0.00003 0.00005 0.00008 1.90041 A4 1.92077 -0.00002 -0.00006 0.00008 0.00003 1.92080 A5 1.90036 0.00005 0.00000 0.00009 0.00009 1.90045 A6 1.90032 0.00001 0.00016 -0.00007 0.00009 1.90042 A7 1.92057 0.00002 0.00006 0.00003 0.00009 1.92066 A8 1.92066 -0.00001 -0.00010 0.00008 -0.00002 1.92064 A9 1.90034 0.00004 0.00004 0.00010 0.00014 1.90048 A10 1.92050 0.00002 0.00020 -0.00012 0.00008 1.92058 A11 1.90096 -0.00007 -0.00015 -0.00007 -0.00022 1.90075 A12 1.90044 0.00000 -0.00006 -0.00001 -0.00007 1.90037 A13 1.92061 0.00000 -0.00004 0.00006 0.00002 1.92063 A14 1.92055 -0.00004 0.00002 -0.00007 -0.00005 1.92050 A15 1.90031 0.00007 0.00016 0.00009 0.00024 1.90055 A16 1.92072 0.00002 -0.00009 0.00012 0.00002 1.92074 A17 1.90094 -0.00008 -0.00017 -0.00015 -0.00032 1.90062 A18 1.90035 0.00003 0.00012 -0.00005 0.00008 1.90042 A19 1.92065 0.00003 0.00002 0.00002 0.00004 1.92069 A20 1.92044 0.00005 0.00017 0.00007 0.00024 1.92068 A21 1.90059 -0.00004 -0.00004 -0.00005 -0.00008 1.90050 A22 1.92057 0.00004 0.00003 0.00008 0.00011 1.92068 A23 1.90062 -0.00004 -0.00018 -0.00002 -0.00019 1.90043 A24 1.90061 -0.00004 -0.00001 -0.00012 -0.00013 1.90048 A25 1.91055 0.00000 -0.00003 0.00002 -0.00001 1.91054 A26 1.91042 0.00003 0.00017 0.00004 0.00021 1.91063 A27 1.91100 -0.00002 -0.00024 0.00012 -0.00013 1.91087 A28 1.91067 0.00000 0.00010 -0.00006 0.00004 1.91071 A29 1.91059 0.00001 -0.00005 0.00000 -0.00005 1.91055 A30 1.91056 -0.00001 0.00006 -0.00012 -0.00007 1.91050 D1 1.04664 0.00000 -0.00037 -0.00017 -0.00054 1.04610 D2 3.14091 0.00001 -0.00017 -0.00020 -0.00037 3.14053 D3 -1.04788 0.00000 -0.00014 -0.00026 -0.00040 -1.04828 D4 3.14124 -0.00001 -0.00044 -0.00020 -0.00064 3.14060 D5 -1.04768 -0.00001 -0.00023 -0.00024 -0.00047 -1.04815 D6 1.04672 -0.00001 -0.00021 -0.00029 -0.00050 1.04622 D7 -1.04759 0.00000 -0.00041 -0.00009 -0.00050 -1.04809 D8 1.04667 0.00001 -0.00020 -0.00013 -0.00033 1.04634 D9 3.14107 0.00000 -0.00018 -0.00019 -0.00036 3.14071 D10 1.04577 0.00002 0.00072 -0.00025 0.00047 1.04624 D11 -1.04834 -0.00001 0.00047 -0.00028 0.00019 -1.04815 D12 3.14054 0.00000 0.00037 -0.00009 0.00028 3.14082 D13 3.14024 0.00002 0.00073 -0.00020 0.00053 3.14077 D14 1.04613 -0.00001 0.00048 -0.00023 0.00026 1.04639 D15 -1.04817 0.00001 0.00038 -0.00004 0.00034 -1.04783 D16 -1.04850 0.00001 0.00085 -0.00040 0.00045 -1.04804 D17 3.14058 -0.00002 0.00060 -0.00043 0.00018 3.14076 D18 1.04628 -0.00001 0.00050 -0.00024 0.00026 1.04654 D19 1.04666 0.00000 -0.00100 -0.00030 -0.00129 1.04536 D20 3.14085 0.00001 -0.00087 -0.00028 -0.00116 3.13969 D21 -1.04801 0.00001 -0.00084 -0.00039 -0.00123 -1.04924 D22 3.14114 -0.00001 -0.00105 -0.00026 -0.00131 3.13983 D23 -1.04786 0.00000 -0.00093 -0.00025 -0.00117 -1.04903 D24 1.04647 0.00000 -0.00089 -0.00035 -0.00124 1.04522 D25 -1.04741 -0.00002 -0.00119 -0.00023 -0.00143 -1.04883 D26 1.04678 -0.00001 -0.00107 -0.00022 -0.00129 1.04550 D27 3.14111 -0.00001 -0.00103 -0.00033 -0.00136 3.13975 D28 1.04563 0.00000 0.00206 -0.00067 0.00139 1.04702 D29 -1.04887 0.00001 0.00229 -0.00077 0.00151 -1.04736 D30 3.13994 0.00002 0.00216 -0.00063 0.00153 3.14148 D31 3.14013 -0.00001 0.00196 -0.00068 0.00128 3.14141 D32 1.04564 0.00000 0.00218 -0.00078 0.00140 1.04704 D33 -1.04874 0.00001 0.00206 -0.00064 0.00142 -1.04732 D34 -1.04862 -0.00001 0.00189 -0.00066 0.00123 -1.04740 D35 3.14006 0.00000 0.00211 -0.00076 0.00135 3.14141 D36 1.04569 0.00001 0.00199 -0.00062 0.00137 1.04706 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002560 0.001800 NO RMS Displacement 0.000738 0.001200 YES Predicted change in Energy=-3.802745D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.741449 -2.461774 1.232491 2 1 0 2.831550 -2.468411 1.223527 3 1 0 1.373772 -1.435571 1.222297 4 1 0 1.371926 -2.982505 2.116112 5 6 0 1.741492 -4.596410 0.000235 6 1 0 1.373573 -5.100685 0.893989 7 1 0 1.372460 -5.101636 -0.892532 8 1 0 2.831604 -4.585252 -0.000483 9 6 0 -0.270967 -3.173144 -0.000175 10 1 0 -0.623872 -2.141654 0.001635 11 1 0 -0.623989 -3.687262 -0.894332 12 1 0 -0.624013 -3.690267 0.892234 13 6 0 1.741588 -2.462080 -1.232594 14 1 0 2.831666 -2.467540 -1.222957 15 1 0 1.373057 -2.983660 -2.116124 16 1 0 1.372936 -1.436213 -1.223344 17 7 0 1.238400 -3.173308 0.000023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090158 0.000000 3 H 1.090130 1.786582 0.000000 4 H 1.090180 1.786477 1.786592 0.000000 5 C 2.464777 2.685713 3.408748 2.686672 0.000000 6 H 2.685846 3.027071 3.679789 2.445460 1.090163 7 H 3.408922 3.679745 4.232320 3.680035 1.090170 8 H 2.686601 2.445244 3.679804 3.029758 1.090170 9 C 2.464818 3.408769 2.686776 2.685909 2.464889 10 H 2.685559 3.679637 2.445230 3.026756 3.408926 11 H 3.408885 4.232219 3.679848 3.680100 2.687434 12 H 2.687076 3.680163 3.030469 2.445930 2.685586 13 C 2.465085 2.687115 2.686168 3.409006 2.464799 14 H 2.686602 2.446484 3.028148 3.680409 2.686404 15 H 3.409003 3.680482 3.679896 4.232236 2.686202 16 H 2.686765 3.029879 2.445642 3.680080 3.408787 17 N 1.509410 2.128842 2.128852 2.128865 1.509411 6 7 8 9 10 6 H 0.000000 7 H 1.786522 0.000000 8 H 1.786507 1.786479 0.000000 9 C 2.686905 2.686305 3.408812 0.000000 10 H 3.679939 3.680539 4.232197 1.090191 0.000000 11 H 3.030860 2.446684 3.680554 1.090165 1.786523 12 H 2.445328 3.027087 3.679569 1.090161 1.786440 13 C 3.408816 2.686848 2.685906 2.464720 2.687265 14 H 3.679803 3.029344 2.445230 3.408724 3.680566 15 H 3.680024 2.446017 3.027935 2.686254 3.030116 16 H 4.232193 3.680321 3.679613 2.686166 2.446520 17 N 2.128904 2.129102 2.128823 1.509367 2.128936 11 12 13 14 15 11 H 0.000000 12 H 1.786569 0.000000 13 C 2.685413 3.408725 0.000000 14 H 3.679302 4.232116 1.090134 0.000000 15 H 2.444590 3.679375 1.090177 1.786523 0.000000 16 H 3.027075 3.680249 1.090135 1.786485 1.786519 17 N 2.128970 2.128819 1.509433 2.128916 2.128890 16 17 16 H 0.000000 17 N 2.128903 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 -1.162275 0.480142 0.834885 2 1 0 -1.488637 -0.331574 1.485309 3 1 0 -0.838753 1.331810 1.433531 4 1 0 -1.974718 0.776763 0.171225 5 6 0 -0.433617 -1.181068 -0.833817 6 1 0 -1.252759 -0.872595 -1.483667 7 1 0 0.411712 -1.519626 -1.433206 8 1 0 -0.764169 -1.979678 -0.169417 9 6 0 0.461842 1.114236 -0.907383 10 1 0 0.770702 1.962358 -0.295982 11 1 0 1.301823 0.758294 -1.504206 12 1 0 -0.363120 1.403931 -1.558510 13 6 0 1.134088 -0.413312 0.906322 14 1 0 0.790636 -1.217601 1.557132 15 1 0 1.967446 -0.758200 0.293907 16 1 0 1.439729 0.445930 1.503549 17 7 0 -0.000016 0.000029 0.000042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6179757 4.6176396 4.6170623 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 213.0925718658 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw4717\Desktop\3rdyearlab\jun_nch3_4_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.965255 -0.112623 0.147025 0.184344 Ang= -30.30 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) = -214.181270126 A.U. after 6 cycles NFock= 6 Conv=0.77D-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 -0.000021874 -0.000070122 0.000016526 2 1 -0.000001323 0.000025687 0.000011345 3 1 0.000015445 0.000045428 0.000017532 4 1 0.000011771 0.000044494 -0.000011815 5 6 0.000069865 0.000041568 -0.000011065 6 1 -0.000017254 -0.000019127 -0.000012334 7 1 -0.000006757 0.000009288 0.000003252 8 1 -0.000031132 -0.000037093 0.000022298 9 6 -0.000030261 0.000019171 0.000061891 10 1 0.000030094 -0.000024491 -0.000054855 11 1 -0.000047152 -0.000008873 -0.000001441 12 1 0.000000150 -0.000014506 -0.000016714 13 6 -0.000066469 -0.000014811 0.000081034 14 1 0.000035692 0.000028018 -0.000048224 15 1 0.000041227 -0.000015941 0.000018355 16 1 0.000010846 0.000041139 -0.000020123 17 7 0.000007131 -0.000049830 -0.000055661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081034 RMS 0.000034302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077442 RMS 0.000024706 Search for a local minimum. Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 7.02D-06 DEPred=-3.80D-08 R=-1.85D+02 Trust test=-1.85D+02 RLast= 5.99D-03 DXMaxT set to 6.31D-02 ITU= -1 1 -1 -1 1 1 1 0 Eigenvalues --- 0.00205 0.00258 0.00327 0.00523 0.04244 Eigenvalues --- 0.04727 0.04833 0.05403 0.05725 0.05822 Eigenvalues --- 0.05823 0.05839 0.05858 0.06203 0.06478 Eigenvalues --- 0.12792 0.14206 0.14723 0.15207 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16061 Eigenvalues --- 0.16245 0.19186 0.20434 0.26996 0.27754 Eigenvalues --- 0.28924 0.29912 0.34646 0.36423 0.37187 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37377 0.37510 0.40677 0.72645 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.10307922D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.30824 0.35494 -0.16388 0.12391 0.37679 Iteration 1 RMS(Cart)= 0.00023846 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06010 0.00000 -0.00001 0.00004 0.00003 2.06013 R2 2.06005 0.00004 0.00001 0.00001 0.00003 2.06007 R3 2.06014 -0.00004 -0.00002 0.00002 0.00000 2.06014 R4 2.85237 0.00005 -0.00004 0.00016 0.00012 2.85249 R5 2.06011 0.00000 0.00000 0.00001 0.00002 2.06012 R6 2.06012 0.00000 -0.00001 0.00002 0.00000 2.06013 R7 2.06012 -0.00003 -0.00001 0.00000 -0.00001 2.06011 R8 2.85237 0.00001 0.00007 -0.00009 -0.00002 2.85235 R9 2.06016 -0.00003 -0.00002 0.00000 -0.00001 2.06015 R10 2.06011 0.00002 0.00003 -0.00002 0.00000 2.06012 R11 2.06011 0.00000 0.00000 0.00001 0.00001 2.06011 R12 2.85229 0.00005 0.00006 0.00001 0.00007 2.85236 R13 2.06005 0.00003 0.00002 -0.00001 0.00001 2.06007 R14 2.06014 -0.00002 -0.00001 0.00001 0.00000 2.06014 R15 2.06006 0.00004 0.00003 -0.00002 0.00002 2.06007 R16 2.85241 0.00000 0.00002 -0.00003 -0.00001 2.85240 A1 1.92081 -0.00004 0.00003 -0.00020 -0.00017 1.92064 A2 1.92058 -0.00002 0.00002 -0.00012 -0.00010 1.92048 A3 1.90041 0.00001 -0.00004 0.00018 0.00013 1.90054 A4 1.92080 -0.00003 -0.00008 0.00010 0.00002 1.92082 A5 1.90045 0.00003 -0.00003 0.00007 0.00004 1.90049 A6 1.90042 0.00004 0.00010 -0.00002 0.00008 1.90050 A7 1.92066 -0.00001 0.00000 -0.00007 -0.00008 1.92058 A8 1.92064 -0.00002 -0.00009 0.00010 0.00002 1.92065 A9 1.90048 0.00001 -0.00004 0.00012 0.00008 1.90056 A10 1.92058 -0.00001 0.00011 -0.00016 -0.00005 1.92053 A11 1.90075 -0.00003 0.00002 -0.00012 -0.00010 1.90065 A12 1.90037 0.00006 0.00001 0.00013 0.00013 1.90050 A13 1.92063 -0.00002 -0.00008 0.00007 -0.00001 1.92062 A14 1.92050 0.00003 0.00004 0.00001 0.00005 1.92055 A15 1.90055 -0.00004 0.00000 0.00000 0.00000 1.90055 A16 1.92074 -0.00003 -0.00012 0.00014 0.00002 1.92076 A17 1.90062 0.00007 0.00009 -0.00016 -0.00007 1.90056 A18 1.90042 0.00000 0.00007 -0.00007 0.00001 1.90043 A19 1.92069 -0.00004 -0.00001 -0.00013 -0.00014 1.92055 A20 1.92068 -0.00005 -0.00003 0.00005 0.00002 1.92070 A21 1.90050 0.00008 0.00004 0.00008 0.00012 1.90062 A22 1.92068 0.00000 -0.00006 0.00016 0.00010 1.92078 A23 1.90043 -0.00002 -0.00003 -0.00009 -0.00011 1.90031 A24 1.90048 0.00004 0.00009 -0.00008 0.00001 1.90050 A25 1.91054 0.00002 -0.00002 0.00012 0.00009 1.91063 A26 1.91063 0.00000 0.00002 0.00002 0.00004 1.91067 A27 1.91087 -0.00002 -0.00016 0.00018 0.00002 1.91090 A28 1.91071 -0.00002 0.00007 -0.00015 -0.00007 1.91064 A29 1.91055 0.00001 -0.00002 0.00004 0.00003 1.91057 A30 1.91050 0.00001 0.00010 -0.00022 -0.00012 1.91038 D1 1.04610 0.00001 -0.00013 -0.00020 -0.00033 1.04577 D2 3.14053 0.00000 -0.00004 -0.00030 -0.00033 3.14020 D3 -1.04828 0.00000 0.00001 -0.00044 -0.00043 -1.04871 D4 3.14060 0.00000 -0.00014 -0.00030 -0.00043 3.14017 D5 -1.04815 -0.00001 -0.00005 -0.00039 -0.00044 -1.04859 D6 1.04622 -0.00001 -0.00001 -0.00053 -0.00054 1.04569 D7 -1.04809 0.00000 -0.00019 -0.00015 -0.00034 -1.04843 D8 1.04634 -0.00001 -0.00010 -0.00024 -0.00034 1.04599 D9 3.14071 -0.00001 -0.00006 -0.00038 -0.00044 3.14027 D10 1.04624 0.00003 0.00066 -0.00029 0.00037 1.04661 D11 -1.04815 0.00002 0.00060 -0.00030 0.00030 -1.04784 D12 3.14082 0.00002 0.00044 0.00003 0.00047 3.14129 D13 3.14077 0.00000 0.00064 -0.00038 0.00026 3.14104 D14 1.04639 0.00000 0.00058 -0.00039 0.00020 1.04659 D15 -1.04783 -0.00001 0.00042 -0.00005 0.00037 -1.04746 D16 -1.04804 0.00001 0.00079 -0.00056 0.00022 -1.04782 D17 3.14076 0.00001 0.00073 -0.00057 0.00016 3.14092 D18 1.04654 0.00000 0.00057 -0.00024 0.00033 1.04687 D19 1.04536 0.00001 0.00018 0.00003 0.00021 1.04558 D20 3.13969 0.00002 0.00021 0.00010 0.00031 3.14000 D21 -1.04924 0.00003 0.00030 -0.00007 0.00023 -1.04902 D22 3.13983 -0.00001 0.00014 0.00002 0.00016 3.13999 D23 -1.04903 0.00001 0.00017 0.00009 0.00026 -1.04877 D24 1.04522 0.00001 0.00026 -0.00008 0.00018 1.04540 D25 -1.04883 -0.00001 0.00009 0.00006 0.00015 -1.04868 D26 1.04550 0.00001 0.00012 0.00012 0.00025 1.04574 D27 3.13975 0.00001 0.00021 -0.00005 0.00017 3.13991 D28 1.04702 0.00001 0.00066 -0.00054 0.00012 1.04714 D29 -1.04736 -0.00001 0.00080 -0.00082 -0.00002 -1.04738 D30 3.14148 0.00000 0.00065 -0.00054 0.00012 -3.14159 D31 3.14141 -0.00001 0.00066 -0.00070 -0.00004 3.14137 D32 1.04704 -0.00002 0.00080 -0.00098 -0.00019 1.04685 D33 -1.04732 -0.00001 0.00065 -0.00070 -0.00005 -1.04736 D34 -1.04740 0.00000 0.00062 -0.00061 0.00002 -1.04738 D35 3.14141 -0.00001 0.00076 -0.00089 -0.00013 3.14128 D36 1.04706 -0.00001 0.00062 -0.00060 0.00002 1.04707 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000814 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-8.840936D-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) 1.0901 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5094 -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) 1.5094 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5094 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0901 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0901 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5094 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0545 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0411 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8853 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0538 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8877 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8858 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0457 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0443 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8897 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0412 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.9048 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.883 -DE/DX = 0.0001 ! ! A13 A(10,9,11) 110.0439 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0367 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8936 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0504 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8977 -DE/DX = 0.0001 ! ! A18 A(12,9,17) 108.8861 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0474 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0471 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8908 -DE/DX = 0.0001 ! ! A22 A(15,13,16) 110.0469 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8864 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8898 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.466 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4711 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4851 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4757 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4662 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4634 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 59.9373 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 179.9394 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.0619 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 179.9432 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -60.0546 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 59.9441 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -60.0514 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 59.9508 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 179.9495 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.945 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0543 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 179.9557 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.953 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 59.9537 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0363 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0484 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 179.9523 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 59.9623 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.8948 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 179.891 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.1173 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 179.8989 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.1049 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.8868 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0936 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 59.9026 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.8943 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 59.9899 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0091 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -180.0066 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 179.9898 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 59.9908 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.0067 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -60.0116 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 179.9894 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 59.9919 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.741449 -2.461774 1.232491 2 1 0 2.831550 -2.468411 1.223527 3 1 0 1.373772 -1.435571 1.222297 4 1 0 1.371926 -2.982505 2.116112 5 6 0 1.741492 -4.596410 0.000235 6 1 0 1.373573 -5.100685 0.893989 7 1 0 1.372460 -5.101636 -0.892532 8 1 0 2.831604 -4.585252 -0.000483 9 6 0 -0.270967 -3.173144 -0.000175 10 1 0 -0.623872 -2.141654 0.001635 11 1 0 -0.623989 -3.687262 -0.894332 12 1 0 -0.624013 -3.690267 0.892234 13 6 0 1.741588 -2.462080 -1.232594 14 1 0 2.831666 -2.467540 -1.222957 15 1 0 1.373057 -2.983660 -2.116124 16 1 0 1.372936 -1.436213 -1.223344 17 7 0 1.238400 -3.173308 0.000023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090158 0.000000 3 H 1.090130 1.786582 0.000000 4 H 1.090180 1.786477 1.786592 0.000000 5 C 2.464777 2.685713 3.408748 2.686672 0.000000 6 H 2.685846 3.027071 3.679789 2.445460 1.090163 7 H 3.408922 3.679745 4.232320 3.680035 1.090170 8 H 2.686601 2.445244 3.679804 3.029758 1.090170 9 C 2.464818 3.408769 2.686776 2.685909 2.464889 10 H 2.685559 3.679637 2.445230 3.026756 3.408926 11 H 3.408885 4.232219 3.679848 3.680100 2.687434 12 H 2.687076 3.680163 3.030469 2.445930 2.685586 13 C 2.465085 2.687115 2.686168 3.409006 2.464799 14 H 2.686602 2.446484 3.028148 3.680409 2.686404 15 H 3.409003 3.680482 3.679896 4.232236 2.686202 16 H 2.686765 3.029879 2.445642 3.680080 3.408787 17 N 1.509410 2.128842 2.128852 2.128865 1.509411 6 7 8 9 10 6 H 0.000000 7 H 1.786522 0.000000 8 H 1.786507 1.786479 0.000000 9 C 2.686905 2.686305 3.408812 0.000000 10 H 3.679939 3.680539 4.232197 1.090191 0.000000 11 H 3.030860 2.446684 3.680554 1.090165 1.786523 12 H 2.445328 3.027087 3.679569 1.090161 1.786440 13 C 3.408816 2.686848 2.685906 2.464720 2.687265 14 H 3.679803 3.029344 2.445230 3.408724 3.680566 15 H 3.680024 2.446017 3.027935 2.686254 3.030116 16 H 4.232193 3.680321 3.679613 2.686166 2.446520 17 N 2.128904 2.129102 2.128823 1.509367 2.128936 11 12 13 14 15 11 H 0.000000 12 H 1.786569 0.000000 13 C 2.685413 3.408725 0.000000 14 H 3.679302 4.232116 1.090134 0.000000 15 H 2.444590 3.679375 1.090177 1.786523 0.000000 16 H 3.027075 3.680249 1.090135 1.786485 1.786519 17 N 2.128970 2.128819 1.509433 2.128916 2.128890 16 17 16 H 0.000000 17 N 2.128903 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 -1.162275 0.480142 0.834885 2 1 0 -1.488637 -0.331574 1.485309 3 1 0 -0.838753 1.331810 1.433531 4 1 0 -1.974718 0.776763 0.171225 5 6 0 -0.433617 -1.181068 -0.833817 6 1 0 -1.252759 -0.872595 -1.483667 7 1 0 0.411712 -1.519626 -1.433206 8 1 0 -0.764169 -1.979678 -0.169417 9 6 0 0.461842 1.114236 -0.907383 10 1 0 0.770702 1.962358 -0.295982 11 1 0 1.301823 0.758294 -1.504206 12 1 0 -0.363120 1.403931 -1.558510 13 6 0 1.134088 -0.413312 0.906322 14 1 0 0.790636 -1.217601 1.557132 15 1 0 1.967446 -0.758200 0.293907 16 1 0 1.439729 0.445930 1.503549 17 7 0 -0.000016 0.000029 0.000042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6179757 4.6176396 4.6170623 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64880 -10.41435 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19646 -0.92558 -0.92556 -0.92554 -0.80746 Alpha occ. eigenvalues -- -0.69897 -0.69897 -0.69896 -0.62249 -0.62245 Alpha occ. eigenvalues -- -0.58036 -0.58035 -0.58033 -0.57936 -0.57935 Alpha occ. eigenvalues -- -0.57933 Alpha virt. eigenvalues -- -0.13302 -0.06861 -0.06664 -0.06662 -0.06661 Alpha virt. eigenvalues -- -0.02632 -0.02631 -0.02630 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00426 -0.00425 -0.00424 0.03886 0.03887 Alpha virt. eigenvalues -- 0.03888 0.29162 0.29166 0.29168 0.29679 Alpha virt. eigenvalues -- 0.29682 0.37132 0.44842 0.44844 0.44845 Alpha virt. eigenvalues -- 0.54823 0.54823 0.54825 0.62478 0.62479 Alpha virt. eigenvalues -- 0.62482 0.67848 0.67850 0.67858 0.67968 Alpha virt. eigenvalues -- 0.73004 0.73115 0.73118 0.73121 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77915 0.77916 0.77918 1.03589 Alpha virt. eigenvalues -- 1.03590 1.27490 1.27495 1.27504 1.30284 Alpha virt. eigenvalues -- 1.30287 1.30288 1.58819 1.61880 1.61882 Alpha virt. eigenvalues -- 1.61884 1.63900 1.63906 1.69269 1.69279 Alpha virt. eigenvalues -- 1.69284 1.82224 1.82225 1.82229 1.83660 Alpha virt. eigenvalues -- 1.86855 1.86859 1.86860 1.90599 1.91317 Alpha virt. eigenvalues -- 1.91321 1.91323 1.92361 1.92370 2.10496 Alpha virt. eigenvalues -- 2.10497 2.10500 2.21820 2.21821 2.21823 Alpha virt. eigenvalues -- 2.40719 2.40727 2.44138 2.44138 2.44147 Alpha virt. eigenvalues -- 2.47239 2.47836 2.47842 2.47849 2.66407 Alpha virt. eigenvalues -- 2.66409 2.66411 2.71267 2.71270 2.75277 Alpha virt. eigenvalues -- 2.75278 2.75280 2.95985 3.03758 3.03762 Alpha virt. eigenvalues -- 3.03765 3.20523 3.20524 3.20526 3.23324 Alpha virt. eigenvalues -- 3.23329 3.23331 3.32451 3.32457 3.96326 Alpha virt. eigenvalues -- 4.31132 4.33168 4.33178 4.33183 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64880 -10.41435 -10.41434 -10.41434 -10.41432 1 1 C 1S 0.00000 0.93040 0.05284 -0.08071 0.33327 2 2S -0.00003 0.04697 0.00263 -0.00401 0.01610 3 2PX 0.00021 0.00064 0.00013 -0.00004 0.00017 4 2PY -0.00009 -0.00028 0.00006 -0.00011 -0.00009 5 2PZ -0.00015 -0.00046 0.00007 0.00012 -0.00012 6 3S -0.00017 -0.01569 -0.00076 0.00110 -0.00274 7 3PX -0.00005 -0.00116 -0.00103 -0.00008 0.00049 8 3PY 0.00002 0.00060 -0.00072 0.00128 -0.00004 9 3PZ 0.00004 0.00085 -0.00095 -0.00090 -0.00037 10 4XX 0.00017 -0.00830 -0.00058 0.00071 -0.00311 11 4YY 0.00004 -0.00822 -0.00042 0.00070 -0.00314 12 4ZZ 0.00009 -0.00825 -0.00042 0.00078 -0.00312 13 4XY -0.00007 0.00006 0.00001 0.00008 -0.00001 14 4XZ -0.00013 0.00009 -0.00002 -0.00008 -0.00003 15 4YZ 0.00005 -0.00004 0.00008 -0.00006 0.00000 16 2 H 1S -0.00002 0.00000 -0.00004 0.00017 -0.00014 17 2S -0.00004 0.00243 -0.00002 0.00061 0.00073 18 3PX -0.00004 0.00001 0.00006 0.00004 -0.00003 19 3PY 0.00000 -0.00017 0.00003 0.00001 -0.00001 20 3PZ 0.00004 0.00006 0.00008 -0.00001 0.00003 21 3 H 1S -0.00002 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0.00524 0.00502 -0.00474 102 4ZZ 0.00011 0.00167 0.00531 0.00504 -0.00473 103 4XY -0.00006 -0.00008 0.00002 -0.00005 0.00000 104 4XZ 0.00013 -0.00002 0.00011 0.00004 0.00001 105 4YZ -0.00005 0.00000 0.00004 -0.00011 -0.00002 106 14 H 1S -0.00002 -0.00010 -0.00009 0.00013 -0.00012 107 2S -0.00004 -0.00089 -0.00194 -0.00081 0.00127 108 3PX 0.00003 0.00007 0.00008 0.00006 -0.00002 109 3PY -0.00003 -0.00003 0.00011 0.00006 -0.00004 110 3PZ 0.00004 -0.00006 0.00001 -0.00006 0.00005 111 15 H 1S -0.00002 0.00012 -0.00006 -0.00004 -0.00018 112 2S -0.00004 0.00020 -0.00176 -0.00166 0.00099 113 3PX 0.00005 -0.00004 -0.00002 -0.00007 0.00006 114 3PY -0.00002 0.00001 0.00008 -0.00005 -0.00003 115 3PZ 0.00002 0.00003 0.00011 0.00010 -0.00003 116 16 H 1S -0.00002 -0.00012 0.00009 -0.00008 -0.00015 117 2S -0.00004 -0.00099 -0.00102 -0.00188 0.00114 118 3PX 0.00004 0.00007 0.00001 -0.00002 0.00001 119 3PY 0.00000 -0.00003 -0.00011 -0.00013 0.00004 120 3PZ 0.00004 -0.00006 -0.00005 0.00002 0.00006 121 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-0.00025 0.00015 0.00034 0.00031 0.00028 129 3PZ -0.00086 -0.00080 0.00031 -0.00001 0.00000 130 4XX -0.00003 -0.00004 0.00003 -0.00005 -0.00003 131 4YY 0.00001 0.00001 0.00001 -0.00004 0.00000 132 4ZZ 0.00002 -0.00001 -0.00003 -0.00001 0.00000 133 4XY 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 134 4XZ -0.00003 -0.00001 -0.00001 0.00010 0.00000 135 4YZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 106 107 108 109 110 106 14 H 1S 0.21394 107 2S 0.09194 0.10131 108 3PX 0.00000 0.00000 0.00012 109 3PY 0.00000 0.00000 0.00000 0.00033 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00027 111 15 H 1S -0.00040 -0.00527 0.00005 -0.00001 0.00004 112 2S -0.00527 -0.01262 0.00015 -0.00006 0.00008 113 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00002 0.00008 0.00000 0.00000 0.00000 115 3PZ 0.00005 0.00009 0.00000 0.00000 0.00000 116 16 H 1S -0.00040 -0.00527 0.00001 0.00008 0.00000 117 2S -0.00527 -0.01262 0.00002 0.00016 -0.00001 118 3PX 0.00001 0.00003 0.00000 0.00000 0.00000 119 3PY 0.00007 0.00014 0.00000 0.00001 0.00000 120 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00003 -0.00038 0.00000 0.00000 0.00000 124 2PY -0.00010 -0.00178 0.00000 0.00000 0.00000 125 2PZ -0.00016 -0.00260 0.00000 0.00000 0.00001 126 3S -0.00204 -0.00466 0.00003 -0.00002 0.00000 127 3PX -0.00097 -0.00170 -0.00001 0.00000 0.00003 128 3PY -0.00105 -0.00415 0.00002 0.00000 0.00002 129 3PZ -0.00217 -0.00675 0.00006 0.00001 0.00004 130 4XX -0.00002 -0.00033 0.00000 0.00000 0.00000 131 4YY 0.00002 0.00026 0.00000 0.00000 0.00000 132 4ZZ 0.00004 0.00025 0.00000 0.00000 0.00000 133 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00001 -0.00004 0.00000 0.00000 0.00000 135 4YZ 0.00007 0.00022 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21394 112 2S 0.09195 0.10133 113 3PX 0.00000 0.00000 0.00035 114 3PY 0.00000 0.00000 0.00000 0.00017 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 116 16 H 1S -0.00040 -0.00527 -0.00001 0.00005 0.00004 117 2S -0.00527 -0.01262 -0.00006 0.00016 0.00008 118 3PX 0.00002 0.00009 0.00000 0.00000 0.00000 119 3PY 0.00003 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00008 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00025 -0.00416 0.00001 0.00000 0.00000 124 2PY -0.00004 -0.00063 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00000 0.00001 127 3PX -0.00344 -0.01077 0.00012 0.00002 0.00003 128 3PY -0.00050 -0.00160 0.00002 0.00000 0.00000 129 3PZ -0.00024 -0.00023 0.00001 0.00000 -0.00003 130 4XX 0.00011 0.00059 0.00000 0.00000 0.00000 131 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00024 0.00000 0.00000 0.00000 133 4XY 0.00004 0.00010 0.00000 0.00000 0.00000 134 4XZ -0.00001 -0.00005 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21394 117 2S 0.09195 0.10132 118 3PX 0.00000 0.00000 0.00015 119 3PY 0.00000 0.00000 0.00000 0.00033 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00025 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00013 -0.00199 0.00001 0.00000 0.00001 124 2PY -0.00002 -0.00038 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00001 0.00000 0.00000 126 3S -0.00204 -0.00465 0.00002 -0.00002 0.00000 127 3PX -0.00218 -0.00574 0.00006 -0.00002 0.00006 128 3PY 0.00005 -0.00057 -0.00001 -0.00001 -0.00001 129 3PZ -0.00205 -0.00629 0.00008 -0.00002 0.00004 130 4XX 0.00001 -0.00008 0.00000 0.00000 0.00000 131 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00019 0.00000 0.00000 0.00000 133 4XY 0.00002 0.00007 0.00000 0.00000 0.00000 134 4XZ 0.00007 0.00012 0.00000 0.00000 0.00000 135 4YZ 0.00002 0.00007 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.02646 0.40082 123 2PX 0.00000 0.00000 0.53113 124 2PY 0.00000 0.00000 0.00000 0.53113 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53113 126 3S -0.03896 0.38780 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15963 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15963 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15966 130 4XX -0.00068 -0.00459 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00460 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00460 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64203 127 3PX 0.00000 0.18056 128 3PY 0.00000 0.00000 0.18056 129 3PZ 0.00000 0.00000 0.00000 0.18062 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00136 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00013 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00006 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00136 132 4ZZ -0.00007 0.00118 133 4XY 0.00000 0.00000 0.00112 134 4XZ 0.00000 0.00000 0.00000 0.00136 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69482 3 2PX 0.64315 4 2PY 0.74509 5 2PZ 0.70265 6 3S 0.60775 7 3PX 0.20732 8 3PY 0.32632 9 3PZ 0.27677 10 4XX -0.00811 11 4YY -0.01034 12 4ZZ -0.01211 13 4XY 0.00660 14 4XZ 0.01307 15 4YZ 0.01048 16 2 H 1S 0.52578 17 2S 0.28074 18 3PX 0.00252 19 3PY 0.00496 20 3PZ 0.00438 21 3 H 1S 0.52578 22 2S 0.28072 23 3PX 0.00194 24 3PY 0.00588 25 3PZ 0.00405 26 4 H 1S 0.52577 27 2S 0.28075 28 3PX 0.00552 29 3PY 0.00271 30 3PZ 0.00363 31 5 C 1S 1.99207 32 2S 0.69481 33 2PX 0.74893 34 2PY 0.63914 35 2PZ 0.70282 36 3S 0.60776 37 3PX 0.33085 38 3PY 0.20265 39 3PZ 0.27696 40 4XX -0.01039 41 4YY -0.00794 42 4ZZ -0.01211 43 4XY 0.00649 44 4XZ 0.01042 45 4YZ 0.01313 46 6 H 1S 0.52577 47 2S 0.28074 48 3PX 0.00560 49 3PY 0.00188 50 3PZ 0.00438 51 7 H 1S 0.52576 52 2S 0.28074 53 3PX 0.00526 54 3PY 0.00255 55 3PZ 0.00405 56 8 H 1S 0.52578 57 2S 0.28076 58 3PX 0.00283 59 3PY 0.00540 60 3PZ 0.00364 61 9 C 1S 1.99207 62 2S 0.69481 63 2PX 0.74665 64 2PY 0.65311 65 2PZ 0.69115 66 3S 0.60774 67 3PX 0.32817 68 3PY 0.21895 69 3PZ 0.26334 70 4XX -0.01036 71 4YY -0.00840 72 4ZZ -0.01186 73 4XY 0.00637 74 4XZ 0.01065 75 4YZ 0.01320 76 10 H 1S 0.52576 77 2S 0.28076 78 3PX 0.00275 79 3PY 0.00584 80 3PZ 0.00327 81 11 H 1S 0.52577 82 2S 0.28073 83 3PX 0.00578 84 3PY 0.00207 85 3PZ 0.00402 86 12 H 1S 0.52578 87 2S 0.28076 88 3PX 0.00508 89 3PY 0.00241 90 3PZ 0.00437 91 13 C 1S 1.99207 92 2S 0.69481 93 2PX 0.64902 94 2PY 0.75052 95 2PZ 0.69136 96 3S 0.60778 97 3PX 0.21421 98 3PY 0.33268 99 3PZ 0.26357 100 4XX -0.00830 101 4YY -0.01038 102 4ZZ -0.01186 103 4XY 0.00630 104 4XZ 0.01335 105 4YZ 0.01050 106 14 H 1S 0.52578 107 2S 0.28072 108 3PX 0.00201 109 3PY 0.00548 110 3PZ 0.00437 111 15 H 1S 0.52577 112 2S 0.28075 113 3PX 0.00571 114 3PY 0.00288 115 3PZ 0.00327 116 16 H 1S 0.52578 117 2S 0.28073 118 3PX 0.00246 119 3PY 0.00538 120 3PZ 0.00402 121 17 N 1S 1.99176 122 2S 0.77962 123 2PX 0.82472 124 2PY 0.82472 125 2PZ 0.82471 126 3S 0.88670 127 3PX 0.41424 128 3PY 0.41424 129 3PZ 0.41435 130 4XX -0.00386 131 4YY -0.00386 132 4ZZ -0.00507 133 4XY 0.01001 134 4XZ 0.01243 135 4YZ 0.01240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928628 0.390122 0.390130 0.390123 -0.045940 -0.002986 2 H 0.390122 0.499916 -0.023029 -0.023050 -0.002986 -0.000391 3 H 0.390130 -0.023029 0.499863 -0.023026 0.003863 0.000011 4 H 0.390123 -0.023050 -0.023026 0.499907 -0.002997 0.003157 5 C -0.045940 -0.002986 0.003863 -0.002997 4.928734 0.390125 6 H -0.002986 -0.000391 0.000011 0.003157 0.390125 0.499888 7 H 0.003862 0.000011 -0.000192 0.000010 0.390123 -0.023035 8 H -0.002999 0.003158 0.000010 -0.000387 0.390119 -0.023034 9 C -0.045921 0.003864 -0.002999 -0.002985 -0.045929 -0.002998 10 H -0.002988 0.000011 0.003159 -0.000391 0.003863 0.000010 11 H 0.003862 -0.000192 0.000010 0.000011 -0.002991 -0.000386 12 H -0.002992 0.000010 -0.000386 0.003154 -0.002990 0.003158 13 C -0.045910 -0.002991 -0.002987 0.003862 -0.045948 0.003863 14 H -0.002981 0.003152 -0.000390 0.000010 -0.002995 0.000010 15 H 0.003861 0.000010 0.000011 -0.000192 -0.002987 0.000010 16 H -0.002995 -0.000387 0.003157 0.000010 0.003864 -0.000192 17 N 0.240671 -0.028848 -0.028834 -0.028834 0.240679 -0.028839 7 8 9 10 11 12 1 C 0.003862 -0.002999 -0.045921 -0.002988 0.003862 -0.002992 2 H 0.000011 0.003158 0.003864 0.000011 -0.000192 0.000010 3 H -0.000192 0.000010 -0.002999 0.003159 0.000010 -0.000386 4 H 0.000010 -0.000387 -0.002985 -0.000391 0.000011 0.003154 5 C 0.390123 0.390119 -0.045929 0.003863 -0.002991 -0.002990 6 H -0.023035 -0.023034 -0.002998 0.000010 -0.000386 0.003158 7 H 0.499875 -0.023043 -0.002979 0.000011 0.003149 -0.000391 8 H -0.023043 0.499933 0.003863 -0.000192 0.000010 0.000011 9 C -0.002979 0.003863 4.928711 0.390120 0.390134 0.390112 10 H 0.000011 -0.000192 0.390120 0.499926 -0.023036 -0.023051 11 H 0.003149 0.000010 0.390134 -0.023036 0.499853 -0.023026 12 H -0.000391 0.000011 0.390112 -0.023051 -0.023026 0.499942 13 C -0.002990 -0.002991 -0.045958 -0.002992 -0.002993 0.003865 14 H -0.000388 0.003158 0.003864 0.000010 0.000011 -0.000192 15 H 0.003153 -0.000390 -0.002998 -0.000387 0.003162 0.000010 16 H 0.000010 0.000011 -0.002981 0.003151 -0.000391 0.000010 17 N -0.028827 -0.028837 0.240676 -0.028835 -0.028826 -0.028848 13 14 15 16 17 1 C -0.045910 -0.002981 0.003861 -0.002995 0.240671 2 H -0.002991 0.003152 0.000010 -0.000387 -0.028848 3 H -0.002987 -0.000390 0.000011 0.003157 -0.028834 4 H 0.003862 0.000010 -0.000192 0.000010 -0.028834 5 C -0.045948 -0.002995 -0.002987 0.003864 0.240679 6 H 0.003863 0.000010 0.000010 -0.000192 -0.028839 7 H -0.002990 -0.000388 0.003153 0.000010 -0.028827 8 H -0.002991 0.003158 -0.000390 0.000011 -0.028837 9 C -0.045958 0.003864 -0.002998 -0.002981 0.240676 10 H -0.002992 0.000010 -0.000387 0.003151 -0.028835 11 H -0.002993 0.000011 0.003162 -0.000391 -0.028826 12 H 0.003865 -0.000192 0.000010 0.000010 -0.028848 13 C 4.928747 0.390130 0.390125 0.390117 0.240680 14 H 0.390130 0.499857 -0.023036 -0.023029 -0.028837 15 H 0.390125 -0.023036 0.499900 -0.023039 -0.028837 16 H 0.390117 -0.023029 -0.023039 0.499886 -0.028834 17 N 0.240680 -0.028837 -0.028837 -0.028834 6.780439 Mulliken charges: 1 1 C -0.195549 2 H 0.181619 3 H 0.181628 4 H 0.181619 5 C -0.195607 6 H 0.181629 7 H 0.181641 8 H 0.181600 9 C -0.195594 10 H 0.181613 11 H 0.181640 12 H 0.181603 13 C -0.195633 14 H 0.181645 15 H 0.181623 16 H 0.181632 17 N -0.397108 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349318 5 C 0.349262 9 C 0.349261 13 C 0.349267 17 N -0.397108 Electronic spatial extent (au): = 447.1111 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8366 YY= -25.8376 ZZ= -25.8394 XY= -0.0001 XZ= -0.0002 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0012 YY= 0.0002 ZZ= -0.0015 XY= -0.0001 XZ= -0.0002 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0331 YYY= -0.0838 ZZZ= 0.0001 XYY= -0.0396 XXY= 0.0483 XXZ= 0.7218 XZZ= 0.0749 YZZ= 0.0345 YYZ= -0.7219 XYZ= -0.6659 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -175.9124 YYYY= -175.8509 ZZZZ= -180.9934 XXXY= -4.7698 XXXZ= -0.0487 YYYX= 4.7448 YYYZ= 0.6115 ZZZX= 0.3153 ZZZY= -0.7256 XXYY= -59.1760 XXZZ= -53.9911 YYZZ= -54.0319 XXYZ= 0.1184 YYXZ= -0.2684 ZZXY= 0.0243 N-N= 2.130925718658D+02 E-N=-9.116458710941D+02 KE= 2.120122854151D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648796 21.960530 2 O -10.414346 15.884761 3 O -10.414339 15.884867 4 O -10.414337 15.884839 5 O -10.414321 15.881109 6 O -1.196464 1.779474 7 O -0.925581 1.425101 8 O -0.925564 1.425112 9 O -0.925542 1.425139 10 O -0.807461 1.477472 11 O -0.698970 1.209837 12 O -0.698967 1.209824 13 O -0.698960 1.209838 14 O -0.622491 1.005182 15 O -0.622448 1.005242 16 O -0.580359 1.123550 17 O -0.580347 1.123542 18 O -0.580334 1.123545 19 O -0.579357 1.322342 20 O -0.579350 1.322408 21 O -0.579327 1.322428 22 V -0.133020 1.097628 23 V -0.068615 1.894044 24 V -0.066638 1.237377 25 V -0.066624 1.237122 26 V -0.066613 1.236956 27 V -0.026316 1.422531 28 V -0.026308 1.422644 29 V -0.026295 1.422624 30 V -0.011614 0.925617 31 V -0.011608 0.925615 32 V -0.004261 1.250917 33 V -0.004252 1.250964 34 V -0.004243 1.250787 35 V 0.038859 1.082360 36 V 0.038873 1.082440 37 V 0.038879 1.082469 38 V 0.291622 1.860571 39 V 0.291659 1.860747 40 V 0.291678 1.860822 41 V 0.296792 1.612191 42 V 0.296824 1.612195 43 V 0.371323 2.562148 44 V 0.448415 1.799363 45 V 0.448439 1.799368 46 V 0.448446 1.799493 47 V 0.548228 2.690320 48 V 0.548232 2.690313 49 V 0.548251 2.690371 50 V 0.624779 2.184358 51 V 0.624789 2.184337 52 V 0.624824 2.185158 53 V 0.678479 2.039362 54 V 0.678500 2.039415 55 V 0.678577 2.038666 56 V 0.679684 2.464982 57 V 0.730036 2.008265 58 V 0.731152 2.542662 59 V 0.731176 2.542693 60 V 0.731213 2.542645 61 V 0.738258 2.409673 62 V 0.738261 2.409607 63 V 0.779147 2.515071 64 V 0.779164 2.515069 65 V 0.779175 2.514995 66 V 1.035886 2.366883 67 V 1.035905 2.366860 68 V 1.274898 2.475852 69 V 1.274947 2.475879 70 V 1.275041 2.475974 71 V 1.302836 2.559930 72 V 1.302866 2.559949 73 V 1.302879 2.559968 74 V 1.588194 3.270544 75 V 1.618802 3.118410 76 V 1.618818 3.118234 77 V 1.618843 3.118101 78 V 1.639004 2.948497 79 V 1.639056 2.948527 80 V 1.692694 3.372653 81 V 1.692789 3.372591 82 V 1.692837 3.372872 83 V 1.822242 2.892501 84 V 1.822248 2.892546 85 V 1.822290 2.892415 86 V 1.836598 2.834267 87 V 1.868545 3.234698 88 V 1.868591 3.234846 89 V 1.868603 3.234880 90 V 1.905987 3.698833 91 V 1.913171 3.202587 92 V 1.913213 3.202458 93 V 1.913230 3.202561 94 V 1.923607 3.138741 95 V 1.923696 3.138850 96 V 2.104955 3.465532 97 V 2.104970 3.465609 98 V 2.104995 3.465617 99 V 2.218195 3.347323 100 V 2.218209 3.347350 101 V 2.218231 3.347394 102 V 2.407194 3.679667 103 V 2.407268 3.679711 104 V 2.441376 3.628065 105 V 2.441384 3.627987 106 V 2.441467 3.627640 107 V 2.472391 3.568732 108 V 2.478357 3.769411 109 V 2.478417 3.769116 110 V 2.478491 3.769052 111 V 2.664067 3.788435 112 V 2.664094 3.788465 113 V 2.664111 3.788494 114 V 2.712669 4.020611 115 V 2.712700 4.020692 116 V 2.752771 4.201790 117 V 2.752783 4.201857 118 V 2.752798 4.201904 119 V 2.959849 4.909503 120 V 3.037577 4.951367 121 V 3.037624 4.951421 122 V 3.037655 4.951433 123 V 3.205226 5.056684 124 V 3.205244 5.056639 125 V 3.205265 5.056650 126 V 3.233238 5.099019 127 V 3.233286 5.099092 128 V 3.233305 5.099200 129 V 3.324507 5.147119 130 V 3.324572 5.147245 131 V 3.963256 10.541382 132 V 4.311318 10.095372 133 V 4.331682 10.115392 134 V 4.331784 10.115400 135 V 4.331830 10.115410 Total kinetic energy from orbitals= 2.120122854151D+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: jun N(CH3)4 opt 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 -10.29165 2 C 1 S Val( 2S) 1.11517 -0.47637 3 C 1 S Ryd( 3S) 0.00132 1.10843 4 C 1 S Ryd( 4S) 0.00001 4.13162 5 C 1 px Val( 2p) 0.98596 -0.27811 6 C 1 px Ryd( 3p) 0.00318 0.44939 7 C 1 py Val( 2p) 1.23626 -0.29752 8 C 1 py Ryd( 3p) 0.00309 0.51194 9 C 1 pz Val( 2p) 1.13204 -0.28944 10 C 1 pz Ryd( 3p) 0.00313 0.48589 11 C 1 dxy Ryd( 3d) 0.00063 2.03758 12 C 1 dxz Ryd( 3d) 0.00127 2.22086 13 C 1 dyz Ryd( 3d) 0.00100 2.31210 14 C 1 dx2y2 Ryd( 3d) 0.00070 2.07606 15 C 1 dz2 Ryd( 3d) 0.00017 1.85715 16 H 2 S Val( 1S) 0.72994 -0.09192 17 H 2 S Ryd( 2S) 0.00050 0.47456 18 H 2 px Ryd( 2p) 0.00011 2.19282 19 H 2 py Ryd( 2p) 0.00020 2.51506 20 H 2 pz Ryd( 2p) 0.00020 2.39469 21 H 3 S Val( 1S) 0.72994 -0.09190 22 H 3 S Ryd( 2S) 0.00050 0.47455 23 H 3 px Ryd( 2p) 0.00006 2.17072 24 H 3 py Ryd( 2p) 0.00027 2.57401 25 H 3 pz Ryd( 2p) 0.00018 2.35789 26 H 4 S Val( 1S) 0.72993 -0.09195 27 H 4 S Ryd( 2S) 0.00050 0.47458 28 H 4 px Ryd( 2p) 0.00028 2.51390 29 H 4 py Ryd( 2p) 0.00009 2.21488 30 H 4 pz Ryd( 2p) 0.00013 2.37373 31 C 5 S Cor( 1S) 1.99947 -10.29165 32 C 5 S Val( 2S) 1.11516 -0.47638 33 C 5 S Ryd( 3S) 0.00132 1.10846 34 C 5 S Ryd( 4S) 0.00001 4.13164 35 C 5 px Val( 2p) 1.24573 -0.29826 36 C 5 px Ryd( 3p) 0.00309 0.51436 37 C 5 py Val( 2p) 0.97611 -0.27735 38 C 5 py Ryd( 3p) 0.00318 0.44695 39 C 5 pz Val( 2p) 1.13247 -0.28946 40 C 5 pz Ryd( 3p) 0.00313 0.48601 41 C 5 dxy Ryd( 3d) 0.00061 2.04164 42 C 5 dxz Ryd( 3d) 0.00099 2.31787 43 C 5 dyz Ryd( 3d) 0.00128 2.21531 44 C 5 dx2y2 Ryd( 3d) 0.00072 2.07170 45 C 5 dz2 Ryd( 3d) 0.00017 1.85719 46 H 6 S Val( 1S) 0.72994 -0.09192 47 H 6 S Ryd( 2S) 0.00050 0.47458 48 H 6 px Ryd( 2p) 0.00025 2.54398 49 H 6 py Ryd( 2p) 0.00005 2.16430 50 H 6 pz Ryd( 2p) 0.00020 2.39430 51 H 7 S Val( 1S) 0.72992 -0.09191 52 H 7 S Ryd( 2S) 0.00050 0.47451 53 H 7 px Ryd( 2p) 0.00021 2.54792 54 H 7 py Ryd( 2p) 0.00011 2.19622 55 H 7 pz Ryd( 2p) 0.00018 2.35841 56 H 8 S Val( 1S) 0.72995 -0.09194 57 H 8 S Ryd( 2S) 0.00050 0.47461 58 H 8 px Ryd( 2p) 0.00009 2.22805 59 H 8 py Ryd( 2p) 0.00028 2.50017 60 H 8 pz Ryd( 2p) 0.00013 2.37437 61 C 9 S Cor( 1S) 1.99947 -10.29164 62 C 9 S Val( 2S) 1.11515 -0.47637 63 C 9 S Ryd( 3S) 0.00132 1.10845 64 C 9 S Ryd( 4S) 0.00001 4.13166 65 C 9 px Val( 2p) 1.24013 -0.29782 66 C 9 px Ryd( 3p) 0.00309 0.51292 67 C 9 py Val( 2p) 1.01041 -0.28000 68 C 9 py Ryd( 3p) 0.00317 0.45553 69 C 9 pz Val( 2p) 1.10379 -0.28724 70 C 9 pz Ryd( 3p) 0.00314 0.47886 71 C 9 dxy Ryd( 3d) 0.00061 2.04249 72 C 9 dxz Ryd( 3d) 0.00100 2.31126 73 C 9 dyz Ryd( 3d) 0.00130 2.21014 74 C 9 dx2y2 Ryd( 3d) 0.00068 2.08426 75 C 9 dz2 Ryd( 3d) 0.00017 1.85562 76 H 10 S Val( 1S) 0.72993 -0.09194 77 H 10 S Ryd( 2S) 0.00050 0.47457 78 H 10 px Ryd( 2p) 0.00009 2.21950 79 H 10 py Ryd( 2p) 0.00030 2.55049 80 H 10 pz Ryd( 2p) 0.00011 2.33257 81 H 11 S Val( 1S) 0.72992 -0.09191 82 H 11 S Ryd( 2S) 0.00050 0.47455 83 H 11 px Ryd( 2p) 0.00026 2.56308 84 H 11 py Ryd( 2p) 0.00006 2.18618 85 H 11 pz Ryd( 2p) 0.00018 2.35330 86 H 12 S Val( 1S) 0.72995 -0.09192 87 H 12 S Ryd( 2S) 0.00050 0.47458 88 H 12 px Ryd( 2p) 0.00020 2.52792 89 H 12 py Ryd( 2p) 0.00010 2.18243 90 H 12 pz Ryd( 2p) 0.00020 2.39226 91 C 13 S Cor( 1S) 1.99947 -10.29164 92 C 13 S Val( 2S) 1.11517 -0.47637 93 C 13 S Ryd( 3S) 0.00132 1.10847 94 C 13 S Ryd( 4S) 0.00001 4.13160 95 C 13 px Val( 2p) 1.00040 -0.27923 96 C 13 px Ryd( 3p) 0.00318 0.45299 97 C 13 py Val( 2p) 1.24960 -0.29855 98 C 13 py Ryd( 3p) 0.00309 0.51528 99 C 13 pz Val( 2p) 1.10429 -0.28728 100 C 13 pz Ryd( 3p) 0.00314 0.47898 101 C 13 dxy Ryd( 3d) 0.00060 2.04804 102 C 13 dxz Ryd( 3d) 0.00131 2.20854 103 C 13 dyz Ryd( 3d) 0.00099 2.31327 104 C 13 dx2y2 Ryd( 3d) 0.00070 2.07836 105 C 13 dz2 Ryd( 3d) 0.00017 1.85559 106 H 14 S Val( 1S) 0.72994 -0.09189 107 H 14 S Ryd( 2S) 0.00050 0.47453 108 H 14 px Ryd( 2p) 0.00006 2.17995 109 H 14 py Ryd( 2p) 0.00024 2.53067 110 H 14 pz Ryd( 2p) 0.00020 2.39204 111 H 15 S Val( 1S) 0.72994 -0.09195 112 H 15 S Ryd( 2S) 0.00050 0.47461 113 H 15 px Ryd( 2p) 0.00029 2.53521 114 H 15 py Ryd( 2p) 0.00010 2.23400 115 H 15 pz Ryd( 2p) 0.00011 2.33331 116 H 16 S Val( 1S) 0.72994 -0.09190 117 H 16 S Ryd( 2S) 0.00050 0.47452 118 H 16 px Ryd( 2p) 0.00010 2.18692 119 H 16 py Ryd( 2p) 0.00022 2.56200 120 H 16 pz Ryd( 2p) 0.00018 2.35373 121 N 17 S Cor( 1S) 1.99950 -14.47973 122 N 17 S Val( 2S) 1.25376 -0.81909 123 N 17 S Ryd( 3S) 0.00062 1.57280 124 N 17 S Ryd( 4S) 0.00000 3.84420 125 N 17 px Val( 2p) 1.34529 -0.49709 126 N 17 px Ryd( 3p) 0.00024 0.77528 127 N 17 py Val( 2p) 1.34529 -0.49708 128 N 17 py Ryd( 3p) 0.00024 0.77519 129 N 17 pz Val( 2p) 1.34531 -0.49708 130 N 17 pz Ryd( 3p) 0.00024 0.77517 131 N 17 dxy Ryd( 3d) 0.00086 1.90936 132 N 17 dxz Ryd( 3d) 0.00106 2.14088 133 N 17 dyz Ryd( 3d) 0.00106 2.13888 134 N 17 dx2y2 Ryd( 3d) 0.00089 1.94563 135 N 17 dz2 Ryd( 3d) 0.00070 1.71501 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48339 1.99947 4.46943 0.01450 6.48339 H 2 0.26905 0.00000 0.72994 0.00100 0.73095 H 3 0.26906 0.00000 0.72994 0.00100 0.73094 H 4 0.26906 0.00000 0.72993 0.00100 0.73094 C 5 -0.48343 1.99947 4.46947 0.01450 6.48343 H 6 0.26906 0.00000 0.72994 0.00100 0.73094 H 7 0.26908 0.00000 0.72992 0.00100 0.73092 H 8 0.26905 0.00000 0.72995 0.00100 0.73095 C 9 -0.48344 1.99947 4.46948 0.01450 6.48344 H 10 0.26907 0.00000 0.72993 0.00100 0.73093 H 11 0.26908 0.00000 0.72992 0.00100 0.73092 H 12 0.26905 0.00000 0.72995 0.00100 0.73095 C 13 -0.48341 1.99947 4.46945 0.01450 6.48341 H 14 0.26906 0.00000 0.72994 0.00100 0.73094 H 15 0.26906 0.00000 0.72994 0.00100 0.73094 H 16 0.26906 0.00000 0.72994 0.00100 0.73094 N 17 -0.29505 1.99950 5.28965 0.00591 7.29505 ======================================================================= * Total * 1.00000 9.99736 31.92670 0.07593 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92670 ( 99.7709% of 32) Natural Minimal Basis 41.92407 ( 99.8192% of 42) Natural Rydberg Basis 0.07593 ( 0.1808% 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 41.82960 0.17040 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83225 ( 99.476% of 32) ================== ============================ Total Lewis 41.82960 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12717 ( 0.303% of 42) Rydberg non-Lewis 0.04323 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17040 ( 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 -0.2448 -0.0162 -0.6477 0.0200 0.5051 0.0059 0.0071 -0.0043 -0.0176 -0.0120 -0.0010 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0096 0.0146 -0.0150 2. (1.99118) 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 0.2693 -0.0254 0.6683 -0.0033 0.4641 0.0066 0.0122 0.0082 0.0149 -0.0087 -0.0028 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0032 -0.0180 -0.0140 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 -0.6294 -0.0094 0.2292 0.0045 -0.5347 0.0243 -0.0062 0.0189 -0.0068 0.0076 0.0050 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0191 -0.0071 0.0107 4. (1.98452) 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 -0.4552 0.0237 -0.0026 -0.6841 -0.0291 0.2826 0.0120 0.4913 0.0209 0.0172 0.0299 -0.0124 -0.0173 0.0017 ( 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 0.6667 -0.0001 -0.2754 0.0000 -0.4790 0.0001 0.0076 0.0131 -0.0054 -0.0076 0.0007 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 0.6431 -0.0037 -0.2577 0.0255 0.5046 0.0058 0.0114 -0.0158 0.0087 -0.0081 0.0010 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0172 0.0028 -0.0150 6. (1.99119) 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 0.6739 -0.0196 -0.2542 -0.0164 -0.4646 -0.0065 -0.0077 -0.0166 0.0041 0.0129 -0.0027 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0154 0.0099 0.0140 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.2566 -0.0031 -0.6183 -0.0100 0.5353 -0.0242 0.0070 -0.0078 -0.0185 -0.0068 0.0051 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0077 0.0189 -0.0107 8. (1.98452) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.2553 -0.0108 -0.6951 -0.0295 -0.4907 -0.0208 -0.0158 -0.0112 -0.0304 0.0186 0.0017 ( 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 0.2487 0.0000 0.6775 -0.0001 0.4784 -0.0001 -0.0069 -0.0049 -0.0133 0.0082 0.0007 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.2391 0.0040 0.6582 0.0081 0.4943 -0.0248 0.0070 0.0067 0.0187 -0.0085 0.0030 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0073 -0.0197 -0.0095 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 0.6593 -0.0035 -0.2945 0.0250 -0.4618 -0.0079 -0.0128 -0.0145 0.0087 0.0080 -0.0031 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0177 0.0039 0.0142 11. (1.99118) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.6580 0.0198 0.2164 0.0159 -0.5048 -0.0072 -0.0062 0.0177 -0.0036 0.0126 -0.0012 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0149 -0.0087 0.0152 12. (1.98452) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.2718 -0.0115 -0.6558 -0.0279 0.5341 0.0227 0.0159 -0.0129 -0.0312 -0.0159 0.0017 ( 66.35%) 0.8145* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.2649 0.0000 0.6392 -0.0001 -0.5206 0.0001 0.0070 -0.0057 -0.0137 -0.0070 0.0008 13. (1.99118) 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 0.2848 -0.0251 0.6316 -0.0039 -0.5045 -0.0071 -0.0120 0.0093 0.0154 0.0073 0.0013 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0036 -0.0169 0.0152 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 0.6463 0.0087 -0.2681 -0.0026 -0.4950 0.0248 -0.0079 -0.0183 0.0077 0.0077 0.0030 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0194 0.0079 0.0095 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 0.2288 0.0160 0.6846 -0.0194 0.4621 0.0079 0.0069 0.0034 0.0166 -0.0135 -0.0030 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0091 -0.0157 -0.0142 16. (1.98452) 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 0.4552 -0.0237 0.0026 -0.6675 -0.0284 0.2433 0.0103 -0.5334 -0.0226 -0.0145 0.0317 -0.0116 0.0172 0.0017 ( 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 0.6505 -0.0001 -0.2371 0.0000 0.5200 -0.0001 -0.0063 0.0139 -0.0051 0.0076 0.0007 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 0.0001 0.0000 0.0002 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 -0.0001 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 0.0001 0.0000 0.0002 0.0000 -0.0002 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 0.0002 0.0000 -0.0001 0.0000 0.0002 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 0.0002 0.0000 0.0084 0.3635 0.0202 0.8767 0.0001 0.0022 0.1392 -0.0871 -0.2234 0.1481 0.0051 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0002 0.0000 0.0111 0.4842 -0.0047 -0.2028 0.0182 0.7907 -0.1352 0.1487 -0.0522 0.1422 -0.1883 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 0.0337 -0.4679 -0.0139 0.1930 -0.0242 0.3358 -0.0559 -0.0970 0.0402 0.0559 -0.0054 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.46%)d 0.07( 2.66%) 0.0000 0.0160 0.5763 0.1910 -0.0260 0.5982 0.0108 -0.2471 0.0187 -0.4297 -0.0692 -0.1202 0.0496 0.0694 -0.0066 26. (0.00001) RY*( 5) C 1 s( 0.99%)p 4.14( 4.08%)d96.35( 94.93%) 27. (0.00001) RY*( 6) C 1 s( 3.10%)p 1.02( 3.17%)d30.20( 93.73%) 28. (0.00001) RY*( 7) C 1 s( 0.46%)p11.80( 5.47%)d99.99( 94.07%) 29. (0.00001) RY*( 8) C 1 s( 1.08%)p 3.84( 4.16%)d87.51( 94.76%) 30. (0.00001) RY*( 9) C 1 s( 0.01%)p99.99( 3.32%)d99.99( 96.67%) 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 -0.0193 -0.0293 0.0301 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( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0064 0.0360 0.0281 37. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00006) 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 -0.0384 0.0142 -0.0214 41. (0.00006) 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( 0.26%)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 0.0001 0.0000 -0.0207 -0.8988 0.0070 0.3022 0.0009 0.0394 -0.1651 -0.2201 0.0937 -0.1195 0.0039 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 -0.0031 -0.1361 -0.0117 -0.5078 0.0182 0.7902 -0.1226 0.0726 0.1411 0.1524 0.1881 46. (0.00145) RY*( 3) C 5 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0071 0.0126 -0.1744 0.0342 -0.4753 0.0242 -0.3355 0.0513 0.0362 0.0984 -0.0604 -0.0056 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 -0.0097 0.2233 -0.0264 0.6079 -0.0187 0.4292 0.0635 0.0448 0.1218 -0.0748 -0.0070 48. (0.00001) RY*( 5) C 5 s( 0.81%)p 5.62( 4.57%)d99.99( 94.61%) 49. (0.00001) RY*( 6) C 5 s( 0.36%)p15.30( 5.54%)d99.99( 94.10%) 50. (0.00002) RY*( 7) C 5 s( 3.27%)p 0.91( 2.99%)d28.68( 93.74%) 51. (0.00001) RY*( 8) C 5 s( 1.18%)p 3.20( 3.78%)d80.27( 95.03%) 52. (0.00001) RY*( 9) C 5 s( 0.01%)p99.99( 3.31%)d99.99( 96.68%) 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 -0.0346 0.0056 -0.0301 55. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00006) 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 0.0307 -0.0200 -0.0282 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 -0.0153 -0.0379 0.0214 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 0.0004 0.0000 -0.0204 -0.8856 0.0078 0.3393 -0.0008 -0.0345 0.1349 -0.2318 0.0971 0.1313 -0.0146 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0003 0.0000 -0.0041 -0.1785 -0.0125 -0.5429 -0.0174 -0.7577 0.1346 0.0515 0.1147 -0.1548 -0.2023 68. (0.00145) RY*( 3) C 9 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0071 -0.0134 0.1863 -0.0323 0.4484 0.0263 -0.3649 0.0514 -0.0418 -0.1012 -0.0514 0.0057 69. (0.00027) RY*( 4) C 9 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0103 -0.2377 0.0250 -0.5735 -0.0203 0.4671 0.0638 -0.0519 -0.1252 -0.0637 0.0070 70. (0.00001) RY*( 5) C 9 s( 0.82%)p 4.87( 3.98%)d99.99( 95.20%) 71. (0.00001) RY*( 6) C 9 s( 0.49%)p11.73( 5.77%)d99.99( 93.74%) 72. (0.00002) RY*( 7) C 9 s( 3.48%)p 0.68( 2.38%)d27.06( 94.14%) 73. (0.00001) RY*( 8) C 9 s( 0.84%)p 4.98( 4.20%)d99.99( 94.96%) 74. (0.00001) RY*( 9) C 9 s( 0.01%)p99.99( 3.87%)d99.99( 96.11%) 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 0.0146 0.0396 0.0189 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( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0356 -0.0078 -0.0284 81. (0.00005) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00006) 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 -0.0299 0.0176 -0.0305 85. (0.00005) 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( 0.26%)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 0.0001 0.0000 0.0075 0.3251 0.0206 0.8916 0.0000 0.0000 -0.1488 -0.0903 -0.2343 -0.1165 0.0055 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0005 0.0000 -0.0123 -0.5351 0.0045 0.1951 0.0175 0.7592 -0.1360 -0.1158 0.0505 0.1525 -0.2025 90. (0.00145) RY*( 3) C 13 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -0.0329 0.4567 0.0120 -0.1666 -0.0263 0.3642 -0.0468 0.1028 -0.0374 0.0558 0.0054 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 0.0254 -0.5837 -0.0093 0.2128 0.0203 -0.4665 -0.0580 0.1272 -0.0464 0.0691 0.0066 92. (0.00001) RY*( 5) C 13 s( 0.70%)p 6.22( 4.37%)d99.99( 94.92%) 93. (0.00002) RY*( 6) C 13 s( 3.51%)p 0.67( 2.36%)d26.82( 94.13%) 94. (0.00001) RY*( 7) C 13 s( 0.41%)p14.25( 5.88%)d99.99( 93.71%) 95. (0.00001) RY*( 8) C 13 s( 1.00%)p 3.70( 3.72%)d94.84( 95.28%) 96. (0.00001) RY*( 9) C 13 s( 0.01%)p 1.00( 3.86%)d24.91( 96.13%) 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 -0.0073 -0.0338 0.0306 99. (0.00005) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00006) 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 0.0390 -0.0158 -0.0190 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 0.0183 0.0314 0.0285 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 0.0006 0.0000 0.0000 0.0005 0.0000 -0.0004 0.0000 -0.0001 -0.7359 0.0175 -0.0377 -0.6758 0.0030 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0032 0.0000 0.0000 -0.0001 0.0000 -0.0003 0.0000 0.0001 0.0000 -0.0269 0.0664 0.0000 0.9974 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 -0.0004 0.0001 0.0009 0.0000 -0.0006 -0.0005 0.0026 0.0018 0.0013 -0.0032 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.72%)d16.47( 94.28%) 0.0000 0.0000 0.0021 0.0000 -0.0135 -0.1607 -0.0147 -0.1760 0.0007 0.0074 0.0259 -0.0031 -0.9681 0.0260 0.0643 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.73%)d16.45( 94.27%) 0.0000 0.0000 0.0014 0.0000 -0.0006 -0.0082 0.0015 0.0174 0.0200 0.2378 0.6567 -0.0040 -0.0016 -0.7151 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.73%)d16.44( 94.27%) 0.0000 0.0000 0.0027 0.0000 0.0147 0.1765 -0.0135 -0.1597 0.0014 0.0170 -0.0151 -0.9704 0.0006 -0.0086 -0.0262 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.31%)d 0.06( 5.69%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0016 0.0000 0.0038 -0.0048 0.9711 -0.1608 0.0170 0.0074 0.1750 -0.0001 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.30%)d 0.06( 5.70%) 0.0000 0.0000 0.0003 0.0000 -0.0048 0.9711 0.0000 -0.0008 0.0000 0.0018 0.0127 0.1759 -0.1601 0.0005 0.0155 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.32%)d 0.06( 5.68%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0009 0.0048 -0.9712 0.0000 0.0039 0.0092 0.1600 0.1755 -0.0151 -0.0077 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00459) 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 0.2448 0.0162 0.6477 -0.0200 -0.5051 -0.0059 -0.0071 0.0043 0.0176 0.0120 0.0010 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0096 -0.0146 0.0150 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 -0.2693 0.0254 -0.6683 0.0033 -0.4641 -0.0066 -0.0122 -0.0082 -0.0149 0.0087 0.0028 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0032 0.0180 0.0140 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 0.6294 0.0094 -0.2292 -0.0045 0.5347 -0.0243 0.0062 -0.0189 0.0068 -0.0076 -0.0050 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0191 0.0071 -0.0107 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 -0.4552 0.0237 -0.0026 -0.6841 -0.0291 0.2826 0.0120 0.4913 0.0209 0.0172 0.0299 -0.0124 -0.0173 0.0017 ( 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 0.6667 -0.0001 -0.2754 0.0000 -0.4790 0.0001 0.0076 0.0131 -0.0054 -0.0076 0.0007 124. (0.00459) 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 -0.6431 0.0037 0.2577 -0.0255 -0.5046 -0.0058 -0.0114 0.0158 -0.0087 0.0081 -0.0010 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0172 -0.0028 0.0150 125. (0.00459) 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 -0.6739 0.0196 0.2542 0.0164 0.4646 0.0065 0.0077 0.0166 -0.0041 -0.0129 0.0027 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0154 -0.0099 -0.0140 126. (0.00459) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.2566 0.0031 0.6183 0.0100 -0.5353 0.0242 -0.0070 0.0078 0.0185 0.0068 -0.0051 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0077 -0.0189 0.0107 127. (0.01804) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.2553 -0.0108 -0.6951 -0.0295 -0.4907 -0.0208 -0.0158 -0.0112 -0.0304 0.0186 0.0017 ( 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 0.2487 0.0000 0.6775 -0.0001 0.4784 -0.0001 -0.0069 -0.0049 -0.0133 0.0082 0.0007 128. (0.00459) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.2391 -0.0040 -0.6582 -0.0081 -0.4943 0.0248 -0.0070 -0.0067 -0.0187 0.0085 -0.0030 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0073 0.0197 0.0095 129. (0.00459) 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 -0.6593 0.0035 0.2945 -0.0250 0.4618 0.0079 0.0128 0.0145 -0.0087 -0.0080 0.0031 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0177 -0.0039 -0.0142 130. (0.00459) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.41%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.6580 -0.0198 -0.2164 -0.0159 0.5048 0.0072 0.0062 -0.0177 0.0036 -0.0126 0.0012 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0149 0.0087 -0.0152 131. (0.01803) BD*( 1) C 9 - N 17 ( 66.35%) 0.8145* C 9 s( 20.78%)p 3.80( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.2718 -0.0115 -0.6558 -0.0279 0.5341 0.0227 0.0159 -0.0129 -0.0312 -0.0159 0.0017 ( 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 0.2649 0.0000 0.6392 -0.0001 -0.5206 0.0001 0.0070 -0.0057 -0.0137 -0.0070 0.0008 132. (0.00459) 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 -0.2848 0.0251 -0.6316 0.0039 0.5045 0.0071 0.0120 -0.0093 -0.0154 -0.0073 -0.0013 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0036 0.0169 -0.0152 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 -0.6463 -0.0087 0.2681 0.0026 0.4950 -0.0248 0.0079 0.0183 -0.0077 -0.0077 -0.0030 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0194 -0.0079 -0.0095 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 -0.2288 -0.0160 -0.6846 0.0194 -0.4621 -0.0079 -0.0069 -0.0034 -0.0166 0.0135 0.0030 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0091 0.0157 0.0142 135. (0.01804) 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 0.4552 -0.0237 0.0026 -0.6675 -0.0284 0.2433 0.0103 -0.5334 -0.0226 -0.0145 0.0317 -0.0116 0.0172 0.0017 ( 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 0.6505 -0.0001 -0.2371 0.0000 0.5200 -0.0001 -0.0063 0.0139 -0.0051 0.0076 0.0007 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 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - N 17 2.63 0.77 0.040 4. BD ( 1) C 1 - N 17 / 44. RY*( 1) C 5 1.05 1.60 0.037 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.95 1.60 0.035 4. BD ( 1) C 1 - N 17 / 89. RY*( 2) C 13 1.28 1.60 0.040 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 /129. BD*( 1) C 9 - H 11 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 /135. BD*( 1) C 13 - 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 /131. BD*( 1) C 9 - N 17 2.63 0.77 0.040 8. BD ( 1) C 5 - N 17 / 22. RY*( 1) C 1 1.00 1.60 0.036 8. BD ( 1) C 5 - N 17 / 67. RY*( 2) C 9 1.28 1.60 0.041 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 1.00 1.60 0.036 8. BD ( 1) C 5 - N 17 /121. BD*( 1) C 1 - H 3 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 /128. BD*( 1) C 9 - H 10 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 /134. BD*( 1) C 13 - H 16 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 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - 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 0.92 1.60 0.034 12. BD ( 1) C 9 - N 17 / 45. RY*( 2) C 5 1.27 1.60 0.040 12. BD ( 1) C 9 - N 17 / 88. RY*( 1) C 13 0.92 1.60 0.034 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 /126. BD*( 1) C 5 - H 8 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 /132. BD*( 1) C 13 - H 14 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 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.63 0.77 0.040 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 23. RY*( 2) C 1 1.28 1.60 0.040 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.86 1.60 0.033 16. BD ( 1) C 13 - N 17 / 66. RY*( 1) C 9 0.97 1.60 0.035 16. BD ( 1) C 13 - N 17 /122. BD*( 1) C 1 - H 4 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 /124. BD*( 1) C 5 - H 6 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 0.52 11.08 0.068 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 0.54 11.08 0.069 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 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 /117. RY*( 8) N 17 0.50 11.08 0.067 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 -0.71141 131(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71144 127(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71141 135(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90690 89(v),125(v),129(v),133(v) 44(v),66(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71141 135(v) 6. BD ( 1) C 5 - H 7 1.99119 -0.71141 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71140 131(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90689 67(v),128(v),134(v),121(v) 22(v),88(v),131(g),135(g) 123(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71139 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71142 123(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71139 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90692 45(v),132(v),120(v),126(v) 88(v),22(v),123(g),135(g) 127(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71143 131(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71141 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71142 127(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90687 23(v),130(v),124(v),122(v) 66(v),44(v),131(g),127(g) 123(g) 17. CR ( 1) C 1 1.99946 -10.29151 36(v),32(v),40(v),117(v) 18. CR ( 1) C 5 1.99946 -10.29150 118(v),54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29150 80(v),76(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29150 98(v),102(v),106(v),117(v) 21. CR ( 1) N 17 1.99950 -14.47987 68(v),24(v),46(v),90(v) 22. RY*( 1) C 1 0.00304 0.69107 23. RY*( 2) C 1 0.00304 0.69093 24. RY*( 3) C 1 0.00145 0.91446 25. RY*( 4) C 1 0.00027 0.83225 26. RY*( 5) C 1 0.00001 1.97471 27. RY*( 6) C 1 0.00001 2.14212 28. RY*( 7) C 1 0.00001 2.18378 29. RY*( 8) C 1 0.00001 2.00637 30. RY*( 9) C 1 0.00001 1.83860 31. RY*( 10) C 1 0.00000 3.88479 32. RY*( 1) H 2 0.00050 0.46984 33. RY*( 2) H 2 0.00006 2.16904 34. RY*( 3) H 2 0.00005 2.16113 35. RY*( 4) H 2 0.00000 2.77209 36. RY*( 1) H 3 0.00050 0.46982 37. RY*( 2) H 3 0.00005 2.16062 38. RY*( 3) H 3 0.00006 2.16953 39. RY*( 4) H 3 0.00000 2.77215 40. RY*( 1) H 4 0.00050 0.46987 41. RY*( 2) H 4 0.00006 2.17031 42. RY*( 3) H 4 0.00005 2.15978 43. RY*( 4) H 4 0.00000 2.77209 44. RY*( 1) C 5 0.00304 0.69109 45. RY*( 2) C 5 0.00304 0.69100 46. RY*( 3) C 5 0.00145 0.91451 47. RY*( 4) C 5 0.00027 0.83224 48. RY*( 5) C 5 0.00001 1.97250 49. RY*( 6) C 5 0.00001 2.18797 50. RY*( 7) C 5 0.00002 2.13720 51. RY*( 8) C 5 0.00001 2.00899 52. RY*( 9) C 5 0.00001 1.83882 53. RY*( 10) C 5 0.00000 3.88486 54. RY*( 1) H 6 0.00050 0.46986 55. RY*( 2) H 6 0.00005 2.16054 56. RY*( 3) H 6 0.00006 2.16961 57. RY*( 4) H 6 0.00000 2.77212 58. RY*( 1) H 7 0.00050 0.46979 59. RY*( 2) H 7 0.00005 2.16475 60. RY*( 3) H 7 0.00005 2.16535 61. RY*( 4) H 7 0.00000 2.77214 62. RY*( 1) H 8 0.00050 0.46989 63. RY*( 2) H 8 0.00006 2.17032 64. RY*( 3) H 8 0.00005 2.15982 65. RY*( 4) H 8 0.00000 2.77213 66. RY*( 1) C 9 0.00304 0.69112 67. RY*( 2) C 9 0.00304 0.69106 68. RY*( 3) C 9 0.00145 0.91451 69. RY*( 4) C 9 0.00027 0.83226 70. RY*( 5) C 9 0.00001 1.98254 71. RY*( 6) C 9 0.00001 2.17970 72. RY*( 7) C 9 0.00002 2.14346 73. RY*( 8) C 9 0.00001 2.01257 74. RY*( 9) C 9 0.00001 1.82716 75. RY*( 10) C 9 0.00000 3.88486 76. RY*( 1) H 10 0.00050 0.46986 77. RY*( 2) H 10 0.00006 2.17033 78. RY*( 3) H 10 0.00005 2.15979 79. RY*( 4) H 10 0.00000 2.77212 80. RY*( 1) H 11 0.00050 0.46984 81. RY*( 2) H 11 0.00005 2.16088 82. RY*( 3) H 11 0.00006 2.16923 83. RY*( 4) H 11 0.00000 2.77213 84. RY*( 1) H 12 0.00050 0.46986 85. RY*( 2) H 12 0.00005 2.16476 86. RY*( 3) H 12 0.00005 2.16543 87. RY*( 4) H 12 0.00000 2.77210 88. RY*( 1) C 13 0.00304 0.69109 89. RY*( 2) C 13 0.00304 0.69092 90. RY*( 3) C 13 0.00145 0.91448 91. RY*( 4) C 13 0.00027 0.83229 92. RY*( 5) C 13 0.00001 1.98084 93. RY*( 6) C 13 0.00002 2.14387 94. RY*( 7) C 13 0.00001 2.17864 95. RY*( 8) C 13 0.00001 2.01449 96. RY*( 9) C 13 0.00001 1.82778 97. RY*( 10) C 13 0.00000 3.88477 98. RY*( 1) H 14 0.00050 0.46981 99. RY*( 2) H 14 0.00005 2.16072 100. RY*( 3) H 14 0.00006 2.16943 101. RY*( 4) H 14 0.00000 2.77219 102. RY*( 1) H 15 0.00050 0.46989 103. RY*( 2) H 15 0.00006 2.17030 104. RY*( 3) H 15 0.00005 2.15983 105. RY*( 4) H 15 0.00000 2.77207 106. RY*( 1) H 16 0.00050 0.46981 107. RY*( 2) H 16 0.00006 2.16941 108. RY*( 3) H 16 0.00005 2.16077 109. RY*( 4) H 16 0.00000 2.77215 110. RY*( 1) N 17 0.00070 1.71283 111. RY*( 2) N 17 0.00070 1.71279 112. RY*( 3) N 17 0.00062 1.57251 113. RY*( 4) N 17 0.00058 2.12461 114. RY*( 5) N 17 0.00058 2.12458 115. RY*( 6) N 17 0.00058 2.12449 116. RY*( 7) N 17 0.00022 0.78973 117. RY*( 8) N 17 0.00022 0.78991 118. RY*( 9) N 17 0.00022 0.78965 119. RY*( 10) N 17 0.00000 3.84420 120. BD*( 1) C 1 - H 2 0.00459 0.27783 121. BD*( 1) C 1 - H 3 0.00458 0.27788 122. BD*( 1) C 1 - H 4 0.00458 0.27778 123. BD*( 1) C 1 - N 17 0.01803 0.06158 124. BD*( 1) C 5 - H 6 0.00459 0.27783 125. BD*( 1) C 5 - H 7 0.00459 0.27783 126. BD*( 1) C 5 - H 8 0.00459 0.27780 127. BD*( 1) C 5 - N 17 0.01804 0.06157 128. BD*( 1) C 9 - H 10 0.00459 0.27778 129. BD*( 1) C 9 - H 11 0.00459 0.27783 130. BD*( 1) C 9 - H 12 0.00459 0.27783 131. BD*( 1) C 9 - N 17 0.01803 0.06162 132. BD*( 1) C 13 - H 14 0.00459 0.27788 133. BD*( 1) C 13 - H 15 0.00458 0.27778 134. BD*( 1) C 13 - H 16 0.00458 0.27787 135. BD*( 1) C 13 - N 17 0.01804 0.06155 ------------------------------- Total Lewis 41.82960 ( 99.5943%) Valence non-Lewis 0.12717 ( 0.3028%) Rydberg non-Lewis 0.04323 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-SKCH-135-044|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)| HW4717|21-May-2019|0||# opt b3lyp/6-31g(d,p) pop=(nbo,full) geom=conne ctivity||jun N(CH3)4 opt||1,1|C,1.7414491678,-2.4617739815,1.232490915 8|H,2.8315501092,-2.4684108994,1.2235269087|H,1.3737723001,-1.43557089 32,1.2222970844|H,1.3719262666,-2.98250467,2.1161116242|C,1.7414919117 ,-4.5964102806,0.0002347756|H,1.3735728003,-5.100685109,0.8939893381|H ,1.3724595132,-5.1016356404,-0.8925324441|H,2.8316041037,-4.5852522938 ,-0.000483206|C,-0.270966865,-3.1731435131,-0.0001747742|H,-0.62387166 91,-2.1416536779,0.0016348389|H,-0.6239888432,-3.6872622828,-0.8943322 979|H,-0.6240127435,-3.6902666463,0.8922342116|C,1.7415877671,-2.46207 99779,-1.2325941611|H,2.8316656397,-2.4675399506,-1.2229571232|H,1.373 0569284,-2.9836599869,-2.11612387|H,1.3729356114,-1.4362126867,-1.2233 442536|N,1.2384001117,-3.1733080899,0.000022515||Version=EM64W-G09RevD .01|State=1-A|HF=-214.1812701|RMSD=7.688e-009|RMSF=3.430e-005|Dipole=0 .0000524,0.0000058,-0.0000614|Quadrupole=-0.0004696,-0.0003838,0.00085 34,-0.0007053,0.0003745,0.0001397|PG=C01 [X(C4H12N1)]||@ IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 0 hours 2 minutes 54.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 16:11:30 2019.