Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9584. 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 23-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sbs17\Documents\Yr 2\inorganic chem comp lab\3rdyearla b\SBS17_NCH34+_OPT.chk Default route: MaxDisk=10GB ------------------------------------------------------------ # opt freq 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; ----------------- n(ch3)4+ opt+freq ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.50954 H -0.8933 -0.51575 1.86244 H 0.8933 -0.51575 1.86244 H 0. 1.0315 1.86244 C 0. -1.42321 -0.50318 H -0.8933 -1.92784 -0.13456 H 0. -1.4121 -1.59332 H 0.8933 -1.92784 -0.13456 C -1.23253 0.7116 -0.50318 H -1.22291 1.73755 -0.13456 H -1.22291 0.70605 -1.59332 H -2.11621 0.1903 -0.13456 C 1.23253 0.7116 -0.50318 H 1.22291 1.73755 -0.13456 H 2.11621 0.1903 -0.13456 H 1.22291 0.70605 -1.59332 N 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 estimate D2E/DX2 ! ! R2 R(1,3) 1.0902 estimate D2E/DX2 ! ! R3 R(1,4) 1.0902 estimate D2E/DX2 ! ! R4 R(1,17) 1.5095 estimate D2E/DX2 ! ! R5 R(5,6) 1.0902 estimate D2E/DX2 ! ! R6 R(5,7) 1.0902 estimate D2E/DX2 ! ! R7 R(5,8) 1.0902 estimate D2E/DX2 ! ! R8 R(5,17) 1.5095 estimate D2E/DX2 ! ! R9 R(9,10) 1.0902 estimate D2E/DX2 ! ! R10 R(9,11) 1.0902 estimate D2E/DX2 ! ! R11 R(9,12) 1.0902 estimate D2E/DX2 ! ! R12 R(9,17) 1.5095 estimate D2E/DX2 ! ! R13 R(13,14) 1.0902 estimate D2E/DX2 ! ! R14 R(13,15) 1.0902 estimate D2E/DX2 ! ! R15 R(13,16) 1.0902 estimate D2E/DX2 ! ! R16 R(13,17) 1.5095 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.0488 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0488 estimate D2E/DX2 ! ! A3 A(2,1,17) 108.8873 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0488 estimate D2E/DX2 ! ! A5 A(3,1,17) 108.8873 estimate D2E/DX2 ! ! A6 A(4,1,17) 108.8873 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.0488 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.0488 estimate D2E/DX2 ! ! A9 A(6,5,17) 108.8873 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.0488 estimate D2E/DX2 ! ! A11 A(7,5,17) 108.8873 estimate D2E/DX2 ! ! A12 A(8,5,17) 108.8873 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.0488 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.0488 estimate D2E/DX2 ! ! A15 A(10,9,17) 108.8873 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.0488 estimate D2E/DX2 ! ! A17 A(11,9,17) 108.8873 estimate D2E/DX2 ! ! A18 A(12,9,17) 108.8873 estimate D2E/DX2 ! ! A19 A(14,13,15) 110.0488 estimate D2E/DX2 ! ! A20 A(14,13,16) 110.0488 estimate D2E/DX2 ! ! A21 A(14,13,17) 108.8873 estimate D2E/DX2 ! ! A22 A(15,13,16) 110.0488 estimate D2E/DX2 ! ! A23 A(15,13,17) 108.8873 estimate D2E/DX2 ! ! A24 A(16,13,17) 108.8873 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) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,17,13) -60.0 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 180.0 estimate D2E/DX2 ! ! D8 D(4,1,17,9) -60.0 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 60.0 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 60.0 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.0 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 180.0 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 180.0 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 60.0 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 180.0 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 60.0 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 60.0 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 180.0 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 180.0 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 60.0 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 60.0 estimate D2E/DX2 ! ! D27 D(12,9,17,13) -180.0 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -60.0 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 180.0 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 60.0 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 60.0 estimate D2E/DX2 ! ! D32 D(15,13,17,5) -60.0 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 180.0 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -180.0 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 60.0 estimate D2E/DX2 ! ! D36 D(16,13,17,9) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.509539 2 1 0 -0.893303 -0.515749 1.862443 3 1 0 0.893303 -0.515749 1.862443 4 1 0 0.000000 1.031497 1.862443 5 6 0 0.000000 -1.423207 -0.503180 6 1 0 -0.893303 -1.927844 -0.134562 7 1 0 0.000000 -1.412096 -1.593320 8 1 0 0.893303 -1.927844 -0.134562 9 6 0 -1.232533 0.711603 -0.503180 10 1 0 -1.222911 1.737545 -0.134562 11 1 0 -1.222911 0.706048 -1.593320 12 1 0 -2.116214 0.190299 -0.134562 13 6 0 1.232533 0.711603 -0.503180 14 1 0 1.222911 1.737545 -0.134562 15 1 0 2.116214 0.190299 -0.134562 16 1 0 1.222911 0.706048 -1.593320 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090197 0.000000 3 H 1.090197 1.786606 0.000000 4 H 1.090197 1.786606 1.786606 0.000000 5 C 2.465066 2.686567 2.686567 3.409068 0.000000 6 H 2.686567 2.445822 3.028862 3.680180 1.090197 7 H 3.409068 3.680180 3.680180 4.232428 1.090197 8 H 2.686567 3.028862 2.445822 3.680180 1.090197 9 C 2.465066 2.686567 3.409068 2.686567 2.465066 10 H 2.686567 3.028862 3.680180 2.445822 3.409068 11 H 3.409068 3.680180 4.232428 3.680180 2.686567 12 H 2.686567 2.445822 3.680180 3.028862 2.686567 13 C 2.465066 3.409068 2.686567 2.686567 2.465066 14 H 2.686567 3.680180 3.028862 2.445822 3.409068 15 H 2.686567 3.680180 2.445822 3.028862 2.686567 16 H 3.409068 4.232428 3.680180 3.680180 2.686567 17 N 1.509539 2.129010 2.129010 2.129010 1.509539 6 7 8 9 10 6 H 0.000000 7 H 1.786606 0.000000 8 H 1.786606 1.786606 0.000000 9 C 2.686567 2.686567 3.409068 0.000000 10 H 3.680180 3.680180 4.232428 1.090197 0.000000 11 H 3.028862 2.445822 3.680180 1.090197 1.786606 12 H 2.445822 3.028862 3.680180 1.090197 1.786606 13 C 3.409068 2.686567 2.686567 2.465066 2.686567 14 H 4.232428 3.680180 3.680180 2.686567 2.445822 15 H 3.680180 3.028862 2.445822 3.409068 3.680180 16 H 3.680180 2.445822 3.028862 2.686567 3.028862 17 N 2.129010 2.129010 2.129010 1.509539 2.129010 11 12 13 14 15 11 H 0.000000 12 H 1.786606 0.000000 13 C 2.686567 3.409068 0.000000 14 H 3.028862 3.680180 1.090197 0.000000 15 H 3.680180 4.232428 1.090197 1.786606 0.000000 16 H 2.445822 3.680180 1.090197 1.786606 1.786606 17 N 2.129010 2.129010 1.509539 2.129010 2.129010 16 17 16 H 0.000000 17 N 2.129010 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871533 0.871533 0.871533 2 1 0 0.233068 1.496389 1.496389 3 1 0 1.496389 0.233068 1.496389 4 1 0 1.496389 1.496389 0.233068 5 6 0 -0.871533 -0.871533 0.871533 6 1 0 -1.496389 -0.233068 1.496389 7 1 0 -1.496389 -1.496389 0.233068 8 1 0 -0.233068 -1.496389 1.496389 9 6 0 -0.871533 0.871533 -0.871533 10 1 0 -0.233068 1.496389 -1.496389 11 1 0 -1.496389 0.233068 -1.496389 12 1 0 -1.496389 1.496389 -0.233068 13 6 0 0.871533 -0.871533 -0.871533 14 1 0 1.496389 -0.233068 -1.496389 15 1 0 1.496389 -1.496389 -0.233068 16 1 0 0.233068 -1.496389 -1.496389 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168588 4.6168588 4.6168588 Standard basis: 6-31G(d,p) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 33 symmetry adapted cartesian basis functions of B3 symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of B3 symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0778895927 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+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= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 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. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=52778759. 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) = -214.181326620 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64879 -10.41437 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19638 -0.92552 -0.92552 -0.92552 -0.80745 Alpha occ. eigenvalues -- -0.69893 -0.69893 -0.69893 -0.62246 -0.62246 Alpha occ. eigenvalues -- -0.58034 -0.58034 -0.58034 -0.57932 -0.57932 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13307 -0.06867 -0.06663 -0.06663 -0.06663 Alpha virt. eigenvalues -- -0.02634 -0.02634 -0.02634 -0.01163 -0.01163 Alpha virt. eigenvalues -- -0.00429 -0.00429 -0.00429 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29159 0.29159 0.29159 0.29675 Alpha virt. eigenvalues -- 0.29675 0.37122 0.44840 0.44840 0.44840 Alpha virt. eigenvalues -- 0.54819 0.54819 0.54819 0.62479 0.62479 Alpha virt. eigenvalues -- 0.62479 0.67851 0.67851 0.67851 0.67956 Alpha virt. eigenvalues -- 0.72994 0.73114 0.73114 0.73114 0.73824 Alpha virt. eigenvalues -- 0.73824 0.77914 0.77914 0.77914 1.03591 Alpha virt. eigenvalues -- 1.03591 1.27488 1.27488 1.27488 1.30284 Alpha virt. eigenvalues -- 1.30284 1.30284 1.58806 1.61870 1.61870 Alpha virt. eigenvalues -- 1.61870 1.63902 1.63902 1.69264 1.69264 Alpha virt. eigenvalues -- 1.69264 1.82224 1.82224 1.82224 1.83658 Alpha virt. eigenvalues -- 1.86844 1.86844 1.86844 1.90596 1.91314 Alpha virt. eigenvalues -- 1.91314 1.91314 1.92353 1.92353 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21820 2.21820 2.21820 Alpha virt. eigenvalues -- 2.40715 2.40715 2.44138 2.44138 2.44138 Alpha virt. eigenvalues -- 2.47224 2.47831 2.47831 2.47831 2.66401 Alpha virt. eigenvalues -- 2.66401 2.66401 2.71254 2.71254 2.75260 Alpha virt. eigenvalues -- 2.75260 2.75260 2.95974 3.03754 3.03754 Alpha virt. eigenvalues -- 3.03754 3.20519 3.20519 3.20519 3.23319 Alpha virt. eigenvalues -- 3.23319 3.23319 3.32437 3.32437 3.96295 Alpha virt. eigenvalues -- 4.31121 4.33168 4.33168 4.33168 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64879 -10.41437 -10.41437 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0.00004 21 3 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 22 2S -0.00004 0.00096 0.00096 0.00196 0.00108 23 3PX 0.00004 0.00009 -0.00002 0.00002 0.00004 24 3PY 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 25 3PZ 0.00004 -0.00002 0.00009 0.00002 0.00004 26 4 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 27 2S -0.00004 0.00196 0.00096 0.00096 0.00108 28 3PX 0.00004 0.00002 -0.00002 0.00009 0.00004 29 3PY 0.00004 0.00002 0.00009 -0.00002 0.00004 30 3PZ 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 31 5 C 1S 0.00000 0.49653 -0.49653 -0.49653 0.49637 32 2S -0.00003 0.02514 -0.02514 -0.02514 0.02434 33 2PX 0.00016 0.00021 -0.00037 -0.00021 0.00021 34 2PY 0.00016 0.00021 -0.00021 -0.00037 0.00021 35 2PZ -0.00016 -0.00037 0.00021 0.00021 -0.00021 36 3S -0.00017 -0.00866 0.00866 0.00866 -0.00552 37 3PX -0.00004 -0.00002 0.00160 0.00002 0.00018 38 3PY -0.00004 -0.00002 0.00002 0.00160 0.00018 39 3PZ 0.00004 0.00160 -0.00002 -0.00002 -0.00018 40 4XX 0.00010 -0.00436 0.00445 0.00436 -0.00457 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4.928648 0.390112 6 H -0.002988 0.003155 -0.000389 0.000011 0.390112 0.499873 7 H 0.003861 0.000011 0.000011 -0.000192 0.390112 -0.023035 8 H -0.002988 -0.000389 0.003155 0.000011 0.390112 -0.023035 9 C -0.045884 -0.002988 0.003861 -0.002988 -0.045884 -0.002988 10 H -0.002988 -0.000389 0.000011 0.003155 0.003861 0.000011 11 H 0.003861 0.000011 -0.000192 0.000011 -0.002988 -0.000389 12 H -0.002988 0.003155 0.000011 -0.000389 -0.002988 0.003155 13 C -0.045884 0.003861 -0.002988 -0.002988 -0.045884 0.003861 14 H -0.002988 0.000011 -0.000389 0.003155 0.003861 -0.000192 15 H -0.002988 0.000011 0.003155 -0.000389 -0.002988 0.000011 16 H 0.003861 -0.000192 0.000011 0.000011 -0.002988 0.000011 17 N 0.240631 -0.028834 -0.028834 -0.028834 0.240631 -0.028834 7 8 9 10 11 12 1 C 0.003861 -0.002988 -0.045884 -0.002988 0.003861 -0.002988 2 H 0.000011 -0.000389 -0.002988 -0.000389 0.000011 0.003155 3 H 0.000011 0.003155 0.003861 0.000011 -0.000192 0.000011 4 H -0.000192 0.000011 -0.002988 0.003155 0.000011 -0.000389 5 C 0.390112 0.390112 -0.045884 0.003861 -0.002988 -0.002988 6 H -0.023035 -0.023035 -0.002988 0.000011 -0.000389 0.003155 7 H 0.499873 -0.023035 -0.002988 0.000011 0.003155 -0.000389 8 H -0.023035 0.499873 0.003861 -0.000192 0.000011 0.000011 9 C -0.002988 0.003861 4.928648 0.390112 0.390112 0.390112 10 H 0.000011 -0.000192 0.390112 0.499873 -0.023035 -0.023035 11 H 0.003155 0.000011 0.390112 -0.023035 0.499873 -0.023035 12 H -0.000389 0.000011 0.390112 -0.023035 -0.023035 0.499873 13 C -0.002988 -0.002988 -0.045884 -0.002988 -0.002988 0.003861 14 H 0.000011 0.000011 -0.002988 0.003155 -0.000389 0.000011 15 H -0.000389 0.003155 0.003861 0.000011 0.000011 -0.000192 16 H 0.003155 -0.000389 -0.002988 -0.000389 0.003155 0.000011 17 N -0.028834 -0.028834 0.240631 -0.028834 -0.028834 -0.028834 13 14 15 16 17 1 C -0.045884 -0.002988 -0.002988 0.003861 0.240631 2 H 0.003861 0.000011 0.000011 -0.000192 -0.028834 3 H -0.002988 -0.000389 0.003155 0.000011 -0.028834 4 H -0.002988 0.003155 -0.000389 0.000011 -0.028834 5 C -0.045884 0.003861 -0.002988 -0.002988 0.240631 6 H 0.003861 -0.000192 0.000011 0.000011 -0.028834 7 H -0.002988 0.000011 -0.000389 0.003155 -0.028834 8 H -0.002988 0.000011 0.003155 -0.000389 -0.028834 9 C -0.045884 -0.002988 0.003861 -0.002988 0.240631 10 H -0.002988 0.003155 0.000011 -0.000389 -0.028834 11 H -0.002988 -0.000389 0.000011 0.003155 -0.028834 12 H 0.003861 0.000011 -0.000192 0.000011 -0.028834 13 C 4.928648 0.390112 0.390112 0.390112 0.240631 14 H 0.390112 0.499873 -0.023035 -0.023035 -0.028834 15 H 0.390112 -0.023035 0.499873 -0.023035 -0.028834 16 H 0.390112 -0.023035 -0.023035 0.499873 -0.028834 17 N 0.240631 -0.028834 -0.028834 -0.028834 6.780850 Mulliken charges: 1 1 C -0.195614 2 H 0.181652 3 H 0.181652 4 H 0.181652 5 C -0.195614 6 H 0.181652 7 H 0.181652 8 H 0.181652 9 C -0.195614 10 H 0.181652 11 H 0.181652 12 H 0.181652 13 C -0.195614 14 H 0.181652 15 H 0.181652 16 H 0.181652 17 N -0.397370 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349342 5 C 0.349342 9 C 0.349342 13 C 0.349342 17 N -0.397370 Electronic spatial extent (au): = 447.1633 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8370 YY= -25.8370 ZZ= -25.8370 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.9859 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.1095 YYYY= -181.1095 ZZZZ= -181.1095 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9873 XXZZ= -53.9873 YYZZ= -53.9873 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130778895927D+02 E-N=-9.116156380125D+02 KE= 2.120104773812D+02 Symmetry A KE= 8.621739652214D+01 Symmetry B1 KE= 4.193102695302D+01 Symmetry B2 KE= 4.193102695302D+01 Symmetry B3 KE= 4.193102695302D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648794 21.960540 2 (T2)--O -10.414369 15.884885 3 (T2)--O -10.414369 15.884885 4 (T2)--O -10.414369 15.884885 5 (A1)--O -10.414350 15.880954 6 (A1)--O -1.196379 1.779343 7 (T2)--O -0.925524 1.425012 8 (T2)--O -0.925524 1.425012 9 (T2)--O -0.925524 1.425012 10 (A1)--O -0.807447 1.477548 11 (T2)--O -0.698932 1.209675 12 (T2)--O -0.698932 1.209675 13 (T2)--O -0.698932 1.209675 14 (E)--O -0.622459 1.005156 15 (E)--O -0.622459 1.005156 16 (T1)--O -0.580342 1.123467 17 (T1)--O -0.580342 1.123467 18 (T1)--O -0.580342 1.123467 19 (T2)--O -0.579323 1.322475 20 (T2)--O -0.579323 1.322475 21 (T2)--O -0.579323 1.322475 22 (A1)--V -0.133070 1.098025 23 (A1)--V -0.068666 1.893786 24 (T2)--V -0.066635 1.237443 25 (T2)--V -0.066635 1.237443 26 (T2)--V -0.066635 1.237443 27 (T2)--V -0.026340 1.422859 28 (T2)--V -0.026340 1.422859 29 (T2)--V -0.026340 1.422859 30 (E)--V -0.011629 0.925495 31 (E)--V -0.011629 0.925495 32 (T2)--V -0.004293 1.250463 33 (T2)--V -0.004293 1.250463 34 (T2)--V -0.004293 1.250463 35 (T1)--V 0.038860 1.082432 36 (T1)--V 0.038860 1.082432 37 (T1)--V 0.038860 1.082432 38 (T2)--V 0.291594 1.860500 39 (T2)--V 0.291594 1.860500 40 (T2)--V 0.291594 1.860500 41 (E)--V 0.296751 1.612342 42 (E)--V 0.296751 1.612342 43 (A1)--V 0.371218 2.561772 44 (T2)--V 0.448401 1.799623 45 (T2)--V 0.448401 1.799623 46 (T2)--V 0.448401 1.799623 47 (T2)--V 0.548191 2.690257 48 (T2)--V 0.548191 2.690257 49 (T2)--V 0.548191 2.690257 50 (T1)--V 0.624793 2.184502 51 (T1)--V 0.624793 2.184502 52 (T1)--V 0.624793 2.184502 53 (T1)--V 0.678510 2.039024 54 (T1)--V 0.678510 2.039024 55 (T1)--V 0.678510 2.039024 56 (A1)--V 0.679558 2.464600 57 (A1)--V 0.729941 2.008880 58 (T2)--V 0.731144 2.542633 59 (T2)--V 0.731144 2.542633 60 (T2)--V 0.731144 2.542633 61 (E)--V 0.738240 2.409667 62 (E)--V 0.738240 2.409667 63 (T2)--V 0.779137 2.514939 64 (T2)--V 0.779137 2.514939 65 (T2)--V 0.779137 2.514939 66 (E)--V 1.035908 2.366760 67 (E)--V 1.035908 2.366760 68 (T2)--V 1.274885 2.475786 69 (T2)--V 1.274885 2.475786 70 (T2)--V 1.274885 2.475786 71 (T1)--V 1.302836 2.559888 72 (T1)--V 1.302836 2.559888 73 (T1)--V 1.302836 2.559888 74 (A1)--V 1.588062 3.270593 75 (T2)--V 1.618705 3.118568 76 (T2)--V 1.618705 3.118568 77 (T2)--V 1.618705 3.118568 78 (E)--V 1.639023 2.948455 79 (E)--V 1.639023 2.948455 80 (T2)--V 1.692644 3.372248 81 (T2)--V 1.692644 3.372248 82 (T2)--V 1.692644 3.372248 83 (T1)--V 1.822240 2.892489 84 (T1)--V 1.822240 2.892489 85 (T1)--V 1.822240 2.892489 86 (A2)--V 1.836580 2.834225 87 (T2)--V 1.868442 3.234561 88 (T2)--V 1.868442 3.234561 89 (T2)--V 1.868442 3.234561 90 (A1)--V 1.905957 3.698391 91 (T1)--V 1.913139 3.202409 92 (T1)--V 1.913139 3.202409 93 (T1)--V 1.913139 3.202409 94 (E)--V 1.923531 3.138709 95 (E)--V 1.923531 3.138709 96 (T2)--V 2.104976 3.465434 97 (T2)--V 2.104976 3.465434 98 (T2)--V 2.104976 3.465434 99 (T1)--V 2.218195 3.347285 100 (T1)--V 2.218195 3.347285 101 (T1)--V 2.218195 3.347285 102 (E)--V 2.407149 3.679563 103 (E)--V 2.407149 3.679563 104 (T2)--V 2.441375 3.627622 105 (T2)--V 2.441375 3.627622 106 (T2)--V 2.441375 3.627622 107 (A1)--V 2.472244 3.568504 108 (T2)--V 2.478307 3.769270 109 (T2)--V 2.478307 3.769270 110 (T2)--V 2.478307 3.769270 111 (T1)--V 2.664011 3.788363 112 (T1)--V 2.664011 3.788363 113 (T1)--V 2.664011 3.788363 114 (E)--V 2.712539 4.020384 115 (E)--V 2.712539 4.020384 116 (T2)--V 2.752603 4.201495 117 (T2)--V 2.752603 4.201495 118 (T2)--V 2.752603 4.201495 119 (A1)--V 2.959740 4.909427 120 (T2)--V 3.037541 4.951184 121 (T2)--V 3.037541 4.951184 122 (T2)--V 3.037541 4.951184 123 (T1)--V 3.205185 5.056456 124 (T1)--V 3.205185 5.056456 125 (T1)--V 3.205185 5.056456 126 (T2)--V 3.233187 5.098854 127 (T2)--V 3.233187 5.098854 128 (T2)--V 3.233187 5.098854 129 (E)--V 3.324372 5.146950 130 (E)--V 3.324372 5.146950 131 (A1)--V 3.962952 10.540633 132 (A1)--V 4.311207 10.095559 133 (T2)--V 4.331678 10.115365 134 (T2)--V 4.331678 10.115365 135 (T2)--V 4.331678 10.115365 Total kinetic energy from orbitals= 2.120104773812D+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: n(ch3)4+ opt+freq Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29169 2 C 1 S Val( 2S) 1.11523 -0.47642 3 C 1 S Ryd( 3S) 0.00132 1.10831 4 C 1 S Ryd( 4S) 0.00001 4.13161 5 C 1 px Val( 2p) 1.11808 -0.28837 6 C 1 px Ryd( 3p) 0.00313 0.48239 7 C 1 py Val( 2p) 1.11808 -0.28837 8 C 1 py Ryd( 3p) 0.00313 0.48239 9 C 1 pz Val( 2p) 1.11808 -0.28837 10 C 1 pz Ryd( 3p) 0.00313 0.48239 11 C 1 dxy Ryd( 3d) 0.00114 2.26500 12 C 1 dxz Ryd( 3d) 0.00114 2.26500 13 C 1 dyz Ryd( 3d) 0.00114 2.26500 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85417 15 C 1 dz2 Ryd( 3d) 0.00017 1.85417 16 H 2 S Val( 1S) 0.72992 -0.09194 17 H 2 S Ryd( 2S) 0.00050 0.47457 18 H 2 px Ryd( 2p) 0.00012 2.35336 19 H 2 py Ryd( 2p) 0.00019 2.37452 20 H 2 pz Ryd( 2p) 0.00019 2.37452 21 H 3 S Val( 1S) 0.72992 -0.09194 22 H 3 S Ryd( 2S) 0.00050 0.47457 23 H 3 px Ryd( 2p) 0.00019 2.37452 24 H 3 py Ryd( 2p) 0.00012 2.35336 25 H 3 pz Ryd( 2p) 0.00019 2.37452 26 H 4 S Val( 1S) 0.72992 -0.09194 27 H 4 S Ryd( 2S) 0.00050 0.47457 28 H 4 px Ryd( 2p) 0.00019 2.37452 29 H 4 py Ryd( 2p) 0.00019 2.37452 30 H 4 pz Ryd( 2p) 0.00012 2.35336 31 C 5 S Cor( 1S) 1.99947 -10.29169 32 C 5 S Val( 2S) 1.11523 -0.47642 33 C 5 S Ryd( 3S) 0.00132 1.10831 34 C 5 S Ryd( 4S) 0.00001 4.13161 35 C 5 px Val( 2p) 1.11808 -0.28837 36 C 5 px Ryd( 3p) 0.00313 0.48239 37 C 5 py Val( 2p) 1.11808 -0.28837 38 C 5 py Ryd( 3p) 0.00313 0.48239 39 C 5 pz Val( 2p) 1.11808 -0.28837 40 C 5 pz Ryd( 3p) 0.00313 0.48239 41 C 5 dxy Ryd( 3d) 0.00114 2.26500 42 C 5 dxz Ryd( 3d) 0.00114 2.26500 43 C 5 dyz Ryd( 3d) 0.00114 2.26500 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85417 45 C 5 dz2 Ryd( 3d) 0.00017 1.85417 46 H 6 S Val( 1S) 0.72992 -0.09194 47 H 6 S Ryd( 2S) 0.00050 0.47457 48 H 6 px Ryd( 2p) 0.00019 2.37452 49 H 6 py Ryd( 2p) 0.00012 2.35336 50 H 6 pz Ryd( 2p) 0.00019 2.37452 51 H 7 S Val( 1S) 0.72992 -0.09194 52 H 7 S Ryd( 2S) 0.00050 0.47457 53 H 7 px Ryd( 2p) 0.00019 2.37452 54 H 7 py Ryd( 2p) 0.00019 2.37452 55 H 7 pz Ryd( 2p) 0.00012 2.35336 56 H 8 S Val( 1S) 0.72992 -0.09194 57 H 8 S Ryd( 2S) 0.00050 0.47457 58 H 8 px Ryd( 2p) 0.00012 2.35336 59 H 8 py Ryd( 2p) 0.00019 2.37452 60 H 8 pz Ryd( 2p) 0.00019 2.37452 61 C 9 S Cor( 1S) 1.99947 -10.29169 62 C 9 S Val( 2S) 1.11523 -0.47642 63 C 9 S Ryd( 3S) 0.00132 1.10831 64 C 9 S Ryd( 4S) 0.00001 4.13161 65 C 9 px Val( 2p) 1.11808 -0.28837 66 C 9 px Ryd( 3p) 0.00313 0.48239 67 C 9 py Val( 2p) 1.11808 -0.28837 68 C 9 py Ryd( 3p) 0.00313 0.48239 69 C 9 pz Val( 2p) 1.11808 -0.28837 70 C 9 pz Ryd( 3p) 0.00313 0.48239 71 C 9 dxy Ryd( 3d) 0.00114 2.26500 72 C 9 dxz Ryd( 3d) 0.00114 2.26500 73 C 9 dyz Ryd( 3d) 0.00114 2.26500 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85417 75 C 9 dz2 Ryd( 3d) 0.00017 1.85417 76 H 10 S Val( 1S) 0.72992 -0.09194 77 H 10 S Ryd( 2S) 0.00050 0.47457 78 H 10 px Ryd( 2p) 0.00012 2.35336 79 H 10 py Ryd( 2p) 0.00019 2.37452 80 H 10 pz Ryd( 2p) 0.00019 2.37452 81 H 11 S Val( 1S) 0.72992 -0.09194 82 H 11 S Ryd( 2S) 0.00050 0.47457 83 H 11 px Ryd( 2p) 0.00019 2.37452 84 H 11 py Ryd( 2p) 0.00012 2.35336 85 H 11 pz Ryd( 2p) 0.00019 2.37452 86 H 12 S Val( 1S) 0.72992 -0.09194 87 H 12 S Ryd( 2S) 0.00050 0.47457 88 H 12 px Ryd( 2p) 0.00019 2.37452 89 H 12 py Ryd( 2p) 0.00019 2.37452 90 H 12 pz Ryd( 2p) 0.00012 2.35336 91 C 13 S Cor( 1S) 1.99947 -10.29169 92 C 13 S Val( 2S) 1.11523 -0.47642 93 C 13 S Ryd( 3S) 0.00132 1.10831 94 C 13 S Ryd( 4S) 0.00001 4.13161 95 C 13 px Val( 2p) 1.11808 -0.28837 96 C 13 px Ryd( 3p) 0.00313 0.48239 97 C 13 py Val( 2p) 1.11808 -0.28837 98 C 13 py Ryd( 3p) 0.00313 0.48239 99 C 13 pz Val( 2p) 1.11808 -0.28837 100 C 13 pz Ryd( 3p) 0.00313 0.48239 101 C 13 dxy Ryd( 3d) 0.00114 2.26500 102 C 13 dxz Ryd( 3d) 0.00114 2.26500 103 C 13 dyz Ryd( 3d) 0.00114 2.26500 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85417 105 C 13 dz2 Ryd( 3d) 0.00017 1.85417 106 H 14 S Val( 1S) 0.72992 -0.09194 107 H 14 S Ryd( 2S) 0.00050 0.47457 108 H 14 px Ryd( 2p) 0.00019 2.37452 109 H 14 py Ryd( 2p) 0.00012 2.35336 110 H 14 pz Ryd( 2p) 0.00019 2.37452 111 H 15 S Val( 1S) 0.72992 -0.09194 112 H 15 S Ryd( 2S) 0.00050 0.47457 113 H 15 px Ryd( 2p) 0.00019 2.37452 114 H 15 py Ryd( 2p) 0.00019 2.37452 115 H 15 pz Ryd( 2p) 0.00012 2.35336 116 H 16 S Val( 1S) 0.72992 -0.09194 117 H 16 S Ryd( 2S) 0.00050 0.47457 118 H 16 px Ryd( 2p) 0.00012 2.35336 119 H 16 py Ryd( 2p) 0.00019 2.37452 120 H 16 pz Ryd( 2p) 0.00019 2.37452 121 N 17 S Cor( 1S) 1.99950 -14.47976 122 N 17 S Val( 2S) 1.25388 -0.81914 123 N 17 S Ryd( 3S) 0.00062 1.57245 124 N 17 S Ryd( 4S) 0.00000 3.84420 125 N 17 px Val( 2p) 1.34530 -0.49707 126 N 17 px Ryd( 3p) 0.00024 0.77513 127 N 17 py Val( 2p) 1.34530 -0.49707 128 N 17 py Ryd( 3p) 0.00024 0.77513 129 N 17 pz Val( 2p) 1.34530 -0.49707 130 N 17 pz Ryd( 3p) 0.00024 0.77513 131 N 17 dxy Ryd( 3d) 0.00106 2.14118 132 N 17 dxz Ryd( 3d) 0.00106 2.14118 133 N 17 dyz Ryd( 3d) 0.00106 2.14118 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71269 135 N 17 dz2 Ryd( 3d) 0.00070 1.71269 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48343 1.99947 4.46947 0.01449 6.48343 H 2 0.26908 0.00000 0.72992 0.00100 0.73092 H 3 0.26908 0.00000 0.72992 0.00100 0.73092 H 4 0.26908 0.00000 0.72992 0.00100 0.73092 C 5 -0.48343 1.99947 4.46947 0.01449 6.48343 H 6 0.26908 0.00000 0.72992 0.00100 0.73092 H 7 0.26908 0.00000 0.72992 0.00100 0.73092 H 8 0.26908 0.00000 0.72992 0.00100 0.73092 C 9 -0.48343 1.99947 4.46947 0.01449 6.48343 H 10 0.26908 0.00000 0.72992 0.00100 0.73092 H 11 0.26908 0.00000 0.72992 0.00100 0.73092 H 12 0.26908 0.00000 0.72992 0.00100 0.73092 C 13 -0.48343 1.99947 4.46947 0.01449 6.48343 H 14 0.26908 0.00000 0.72992 0.00100 0.73092 H 15 0.26908 0.00000 0.72992 0.00100 0.73092 H 16 0.26908 0.00000 0.72992 0.00100 0.73092 N 17 -0.29519 1.99950 5.28979 0.00591 7.29519 ======================================================================= * Total * 1.00000 9.99736 31.92674 0.07590 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92674 ( 99.7711% of 32) Natural Minimal Basis 41.92410 ( 99.8193% of 42) Natural Rydberg Basis 0.07590 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82968 0.17032 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83233 ( 99.476% of 32) ================== ============================ Total Lewis 41.82968 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12713 ( 0.303% of 42) Rydberg non-Lewis 0.04320 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17032 ( 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 -0.5152 0.0246 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 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 0.4843 0.0069 -0.5152 0.0246 0.4843 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 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 0.4843 0.0069 0.4843 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 4. (1.98453) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 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 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 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 0.4843 0.0069 -0.5152 0.0246 -0.4843 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 6. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 0.4843 0.0069 0.5152 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 0.4843 0.0069 -0.4843 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 8. (1.98453) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 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 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 0.4843 0.0069 -0.4843 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 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 0.4843 0.0069 0.5152 -0.0246 0.4843 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 11. (1.99118) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 -0.4843 -0.0069 -0.5152 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 12. (1.98453) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 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 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 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 0.4843 0.0069 0.5152 -0.0246 -0.4843 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 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 0.4843 0.0069 -0.4843 -0.0069 0.5152 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 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 0.5152 -0.0246 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 16. (1.98453) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 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 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 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 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 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 -0.0002 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 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1956 -0.0030 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0977 -0.0030 -0.1956 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 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.89%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0940 0.0940 0.0940 0.0000 0.0000 26. (0.00001) RY*( 5) C 1 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.37%)d50.70( 93.78%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.23( 4.30%)d48.56( 93.77%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 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 -0.0202 0.0294 0.0294 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 0.0294 -0.0202 0.0294 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( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0294 -0.0202 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 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1956 0.0030 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 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0977 -0.0030 -0.1956 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.89%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0940 -0.0940 -0.0940 0.0000 0.0000 48. (0.00001) RY*( 5) C 5 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.70( 93.78%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.23( 4.30%)d48.56( 93.77%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 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 -0.0294 0.0202 0.0294 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( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0294 -0.0202 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( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 -0.0294 0.0294 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 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1956 -0.0030 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 -0.0977 0.0030 0.1956 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.89%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0940 0.0940 -0.0940 0.0000 0.0000 70. (0.00001) RY*( 5) C 9 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.37%)d50.70( 93.78%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.23( 4.30%)d48.56( 93.77%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 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 0.0202 0.0294 -0.0294 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 -0.0294 -0.0202 -0.0294 81. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0294 0.0202 85. (0.00006) 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 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1956 0.0030 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0977 0.0030 0.1956 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 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 91. (0.00027) RY*( 4) C 13 s( 36.89%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0940 -0.0940 0.0940 0.0000 0.0000 92. (0.00001) RY*( 5) C 13 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.37%)d50.70( 93.78%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.23( 4.30%)d48.56( 93.77%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 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 0.0294 0.0202 -0.0294 99. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 0.0202 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 -0.0202 -0.0294 -0.0294 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 112. (0.00062) RY*( 3) N 17 s(100.00%) 0.0000 0.0014 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 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.69%)d16.56( 94.31%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9711 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.69%)d16.56( 94.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2378 0.9711 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.69%)d16.56( 94.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2378 0.0000 0.0000 0.0000 0.9711 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.35%)d 0.06( 5.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9713 0.2377 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.35%)d 0.06( 5.65%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2377 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.35%)d 0.06( 5.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9713 0.0000 0.0000 0.0000 0.2377 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00458) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 -0.4843 -0.0069 -0.4843 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 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 -0.4843 -0.0069 0.5152 -0.0246 -0.4843 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 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 -0.4843 -0.0069 -0.4843 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 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 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 124. (0.00458) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 0.5152 -0.0246 0.4843 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 125. (0.00458) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 -0.4843 -0.0069 -0.5152 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 126. (0.00458) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 -0.4843 -0.0069 0.4843 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 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 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 128. (0.00458) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 -0.4843 -0.0069 0.4843 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 129. (0.00458) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 -0.5152 0.0246 -0.4843 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 130. (0.00458) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 0.4843 0.0069 0.5152 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 131. (0.01803) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 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 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 132. (0.00458) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 -0.5152 0.0246 0.4843 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 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 -0.4843 -0.0069 0.4843 0.0069 -0.5152 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 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 -0.5152 0.0246 -0.4843 -0.0069 -0.4843 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 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 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 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 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.040 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.94 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.98 1.60 0.035 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 /134. BD*( 1) C 13 - H 16 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 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 1.28 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.98 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.94 1.60 0.035 8. BD ( 1) C 5 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /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 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /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 0.94 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.98 1.60 0.035 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 1.28 1.60 0.040 12. BD ( 1) C 9 - N 17 /121. BD*( 1) C 1 - H 3 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 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.98 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.94 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.28 1.60 0.040 16. BD ( 1) C 13 - N 17 /120. BD*( 1) C 1 - H 2 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 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 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 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71140 135(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71140 131(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71140 127(v) 4. BD ( 1) C 1 - N 17 1.98453 -0.90681 45(v),125(v),129(v),134(v) 88(v),66(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71140 135(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71140 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71140 131(v) 8. BD ( 1) C 5 - N 17 1.98453 -0.90681 23(v),122(v),128(v),132(v) 66(v),88(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71140 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71140 123(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71140 135(v) 12. BD ( 1) C 9 - N 17 1.98453 -0.90681 89(v),121(v),126(v),133(v) 44(v),22(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71140 127(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71140 131(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71140 123(v) 16. BD ( 1) C 13 - N 17 1.98453 -0.90681 67(v),120(v),124(v),130(v) 22(v),44(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29155 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29155 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29155 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29155 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47990 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69099 23. RY*( 2) C 1 0.00304 0.69099 24. RY*( 3) C 1 0.00145 0.91437 25. RY*( 4) C 1 0.00027 0.83210 26. RY*( 5) C 1 0.00001 2.16121 27. RY*( 6) C 1 0.00001 2.16112 28. RY*( 7) C 1 0.00001 2.15984 29. RY*( 8) C 1 0.00001 1.83147 30. RY*( 9) C 1 0.00001 1.83145 31. RY*( 10) C 1 0.00000 3.88493 32. RY*( 1) H 2 0.00050 0.46985 33. RY*( 2) H 2 0.00006 2.17026 34. RY*( 3) H 2 0.00005 2.15978 35. RY*( 4) H 2 0.00000 2.77204 36. RY*( 1) H 3 0.00050 0.46985 37. RY*( 2) H 3 0.00006 2.17026 38. RY*( 3) H 3 0.00005 2.15978 39. RY*( 4) H 3 0.00000 2.77204 40. RY*( 1) H 4 0.00050 0.46985 41. RY*( 2) H 4 0.00006 2.17026 42. RY*( 3) H 4 0.00005 2.15978 43. RY*( 4) H 4 0.00000 2.77204 44. RY*( 1) C 5 0.00304 0.69099 45. RY*( 2) C 5 0.00304 0.69099 46. RY*( 3) C 5 0.00145 0.91437 47. RY*( 4) C 5 0.00027 0.83210 48. RY*( 5) C 5 0.00001 2.16121 49. RY*( 6) C 5 0.00001 2.16112 50. RY*( 7) C 5 0.00001 2.15984 51. RY*( 8) C 5 0.00001 1.83147 52. RY*( 9) C 5 0.00001 1.83145 53. RY*( 10) C 5 0.00000 3.88493 54. RY*( 1) H 6 0.00050 0.46985 55. RY*( 2) H 6 0.00006 2.17026 56. RY*( 3) H 6 0.00005 2.15978 57. RY*( 4) H 6 0.00000 2.77204 58. RY*( 1) H 7 0.00050 0.46985 59. RY*( 2) H 7 0.00006 2.17026 60. RY*( 3) H 7 0.00005 2.15978 61. RY*( 4) H 7 0.00000 2.77204 62. RY*( 1) H 8 0.00050 0.46985 63. RY*( 2) H 8 0.00006 2.17026 64. RY*( 3) H 8 0.00005 2.15978 65. RY*( 4) H 8 0.00000 2.77204 66. RY*( 1) C 9 0.00304 0.69099 67. RY*( 2) C 9 0.00304 0.69099 68. RY*( 3) C 9 0.00145 0.91437 69. RY*( 4) C 9 0.00027 0.83210 70. RY*( 5) C 9 0.00001 2.16121 71. RY*( 6) C 9 0.00001 2.16112 72. RY*( 7) C 9 0.00001 2.15984 73. RY*( 8) C 9 0.00001 1.83147 74. RY*( 9) C 9 0.00001 1.83145 75. RY*( 10) C 9 0.00000 3.88493 76. RY*( 1) H 10 0.00050 0.46985 77. RY*( 2) H 10 0.00006 2.17026 78. RY*( 3) H 10 0.00005 2.15978 79. RY*( 4) H 10 0.00000 2.77204 80. RY*( 1) H 11 0.00050 0.46985 81. RY*( 2) H 11 0.00006 2.17026 82. RY*( 3) H 11 0.00005 2.15978 83. RY*( 4) H 11 0.00000 2.77204 84. RY*( 1) H 12 0.00050 0.46985 85. RY*( 2) H 12 0.00006 2.17026 86. RY*( 3) H 12 0.00005 2.15978 87. RY*( 4) H 12 0.00000 2.77204 88. RY*( 1) C 13 0.00304 0.69099 89. RY*( 2) C 13 0.00304 0.69099 90. RY*( 3) C 13 0.00145 0.91437 91. RY*( 4) C 13 0.00027 0.83210 92. RY*( 5) C 13 0.00001 2.16121 93. RY*( 6) C 13 0.00001 2.16112 94. RY*( 7) C 13 0.00001 2.15984 95. RY*( 8) C 13 0.00001 1.83147 96. RY*( 9) C 13 0.00001 1.83145 97. RY*( 10) C 13 0.00000 3.88493 98. RY*( 1) H 14 0.00050 0.46985 99. RY*( 2) H 14 0.00006 2.17026 100. RY*( 3) H 14 0.00005 2.15978 101. RY*( 4) H 14 0.00000 2.77204 102. RY*( 1) H 15 0.00050 0.46985 103. RY*( 2) H 15 0.00006 2.17026 104. RY*( 3) H 15 0.00005 2.15978 105. RY*( 4) H 15 0.00000 2.77204 106. RY*( 1) H 16 0.00050 0.46985 107. RY*( 2) H 16 0.00006 2.17026 108. RY*( 3) H 16 0.00005 2.15978 109. RY*( 4) H 16 0.00000 2.77204 110. RY*( 1) N 17 0.00070 1.71269 111. RY*( 2) N 17 0.00070 1.71269 112. RY*( 3) N 17 0.00062 1.57215 113. RY*( 4) N 17 0.00058 2.12465 114. RY*( 5) N 17 0.00058 2.12465 115. RY*( 6) N 17 0.00058 2.12465 116. RY*( 7) N 17 0.00022 0.78939 117. RY*( 8) N 17 0.00022 0.78939 118. RY*( 9) N 17 0.00022 0.78939 119. RY*( 10) N 17 0.00000 3.84421 120. BD*( 1) C 1 - H 2 0.00458 0.27778 121. BD*( 1) C 1 - H 3 0.00458 0.27778 122. BD*( 1) C 1 - H 4 0.00458 0.27778 123. BD*( 1) C 1 - N 17 0.01803 0.06146 124. BD*( 1) C 5 - H 6 0.00458 0.27778 125. BD*( 1) C 5 - H 7 0.00458 0.27778 126. BD*( 1) C 5 - H 8 0.00458 0.27778 127. BD*( 1) C 5 - N 17 0.01803 0.06146 128. BD*( 1) C 9 - H 10 0.00458 0.27778 129. BD*( 1) C 9 - H 11 0.00458 0.27778 130. BD*( 1) C 9 - H 12 0.00458 0.27778 131. BD*( 1) C 9 - N 17 0.01803 0.06146 132. BD*( 1) C 13 - H 14 0.00458 0.27778 133. BD*( 1) C 13 - H 15 0.00458 0.27778 134. BD*( 1) C 13 - H 16 0.00458 0.27778 135. BD*( 1) C 13 - N 17 0.01803 0.06146 ------------------------------- Total Lewis 41.82968 ( 99.5945%) Valence non-Lewis 0.12713 ( 0.3027%) Rydberg non-Lewis 0.04320 ( 0.1028%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 -0.000081936 2 1 0.000073506 0.000042439 0.000037684 3 1 -0.000073506 0.000042439 0.000037684 4 1 0.000000000 -0.000084877 0.000037684 5 6 0.000000000 0.000077250 0.000027312 6 1 0.000073506 -0.000021382 -0.000052573 7 1 0.000000000 -0.000063821 0.000067462 8 1 -0.000073506 -0.000021382 -0.000052573 9 6 0.000066901 -0.000038625 0.000027312 10 1 -0.000055271 -0.000052967 -0.000052573 11 1 -0.000055271 0.000031910 0.000067462 12 1 0.000018235 0.000074349 -0.000052573 13 6 -0.000066901 -0.000038625 0.000027312 14 1 0.000055271 -0.000052967 -0.000052573 15 1 -0.000018235 0.000074349 -0.000052573 16 1 0.000055271 0.000031910 0.000067462 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084877 RMS 0.000050555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068109 RMS 0.000044623 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00243 0.00243 0.00243 0.00243 0.04744 Eigenvalues --- 0.04744 0.04744 0.05832 0.05832 0.05832 Eigenvalues --- 0.05832 0.05832 0.05832 0.05832 0.05832 Eigenvalues --- 0.14390 0.14390 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 0.31397 Eigenvalues --- 0.31397 0.31397 0.31397 0.34790 0.34790 Eigenvalues --- 0.34790 0.34790 0.34790 0.34790 0.34790 Eigenvalues --- 0.34790 0.34790 0.34790 0.34790 0.34790 RFO step: Lambda=-8.20702965D-07 EMin= 2.42793960D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036921 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.57D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06017 -0.00007 0.00000 -0.00020 -0.00020 2.05998 R2 2.06017 -0.00007 0.00000 -0.00020 -0.00020 2.05998 R3 2.06017 -0.00007 0.00000 -0.00020 -0.00020 2.05998 R4 2.85261 0.00003 0.00000 0.00010 0.00010 2.85271 R5 2.06017 -0.00007 0.00000 -0.00020 -0.00020 2.05998 R6 2.06017 -0.00007 0.00000 -0.00020 -0.00020 2.05998 R7 2.06017 -0.00007 0.00000 -0.00020 -0.00020 2.05998 R8 2.85261 0.00003 0.00000 0.00010 0.00010 2.85271 R9 2.06017 -0.00007 0.00000 -0.00020 -0.00020 2.05998 R10 2.06017 -0.00007 0.00000 -0.00020 -0.00020 2.05998 R11 2.06017 -0.00007 0.00000 -0.00020 -0.00020 2.05998 R12 2.85261 0.00003 0.00000 0.00010 0.00010 2.85271 R13 2.06017 -0.00007 0.00000 -0.00020 -0.00020 2.05998 R14 2.06017 -0.00007 0.00000 -0.00020 -0.00020 2.05998 R15 2.06017 -0.00007 0.00000 -0.00020 -0.00020 2.05998 R16 2.85261 0.00003 0.00000 0.00010 0.00010 2.85271 A1 1.92071 -0.00007 0.00000 -0.00041 -0.00041 1.92031 A2 1.92071 -0.00007 0.00000 -0.00041 -0.00041 1.92031 A3 1.90044 0.00007 0.00000 0.00042 0.00042 1.90086 A4 1.92071 -0.00007 0.00000 -0.00041 -0.00041 1.92031 A5 1.90044 0.00007 0.00000 0.00042 0.00042 1.90086 A6 1.90044 0.00007 0.00000 0.00042 0.00042 1.90086 A7 1.92071 -0.00007 0.00000 -0.00041 -0.00041 1.92031 A8 1.92071 -0.00007 0.00000 -0.00041 -0.00041 1.92031 A9 1.90044 0.00007 0.00000 0.00042 0.00042 1.90086 A10 1.92071 -0.00007 0.00000 -0.00041 -0.00041 1.92031 A11 1.90044 0.00007 0.00000 0.00042 0.00042 1.90086 A12 1.90044 0.00007 0.00000 0.00042 0.00042 1.90086 A13 1.92071 -0.00007 0.00000 -0.00041 -0.00041 1.92031 A14 1.92071 -0.00007 0.00000 -0.00041 -0.00041 1.92031 A15 1.90044 0.00007 0.00000 0.00042 0.00042 1.90086 A16 1.92071 -0.00007 0.00000 -0.00041 -0.00041 1.92031 A17 1.90044 0.00007 0.00000 0.00042 0.00042 1.90086 A18 1.90044 0.00007 0.00000 0.00042 0.00042 1.90086 A19 1.92071 -0.00007 0.00000 -0.00041 -0.00041 1.92031 A20 1.92071 -0.00007 0.00000 -0.00041 -0.00041 1.92031 A21 1.90044 0.00007 0.00000 0.00042 0.00042 1.90086 A22 1.92071 -0.00007 0.00000 -0.00041 -0.00041 1.92031 A23 1.90044 0.00007 0.00000 0.00042 0.00042 1.90086 A24 1.90044 0.00007 0.00000 0.00042 0.00042 1.90086 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D31 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000951 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-4.103515D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0902 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.0902 -DE/DX = -0.0001 ! ! R4 R(1,17) 1.5095 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0902 -DE/DX = -0.0001 ! ! R6 R(5,7) 1.0902 -DE/DX = -0.0001 ! ! R7 R(5,8) 1.0902 -DE/DX = -0.0001 ! ! R8 R(5,17) 1.5095 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0902 -DE/DX = -0.0001 ! ! R10 R(9,11) 1.0902 -DE/DX = -0.0001 ! ! R11 R(9,12) 1.0902 -DE/DX = -0.0001 ! ! R12 R(9,17) 1.5095 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0902 -DE/DX = -0.0001 ! ! R14 R(13,15) 1.0902 -DE/DX = -0.0001 ! ! R15 R(13,16) 1.0902 -DE/DX = -0.0001 ! ! R16 R(13,17) 1.5095 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0488 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 110.0488 -DE/DX = -0.0001 ! ! A3 A(2,1,17) 108.8873 -DE/DX = 0.0001 ! ! A4 A(3,1,4) 110.0488 -DE/DX = -0.0001 ! ! A5 A(3,1,17) 108.8873 -DE/DX = 0.0001 ! ! A6 A(4,1,17) 108.8873 -DE/DX = 0.0001 ! ! A7 A(6,5,7) 110.0488 -DE/DX = -0.0001 ! ! A8 A(6,5,8) 110.0488 -DE/DX = -0.0001 ! ! A9 A(6,5,17) 108.8873 -DE/DX = 0.0001 ! ! A10 A(7,5,8) 110.0488 -DE/DX = -0.0001 ! ! A11 A(7,5,17) 108.8873 -DE/DX = 0.0001 ! ! A12 A(8,5,17) 108.8873 -DE/DX = 0.0001 ! ! A13 A(10,9,11) 110.0488 -DE/DX = -0.0001 ! ! A14 A(10,9,12) 110.0488 -DE/DX = -0.0001 ! ! A15 A(10,9,17) 108.8873 -DE/DX = 0.0001 ! ! A16 A(11,9,12) 110.0488 -DE/DX = -0.0001 ! ! A17 A(11,9,17) 108.8873 -DE/DX = 0.0001 ! ! A18 A(12,9,17) 108.8873 -DE/DX = 0.0001 ! ! A19 A(14,13,15) 110.0488 -DE/DX = -0.0001 ! ! A20 A(14,13,16) 110.0488 -DE/DX = -0.0001 ! ! A21 A(14,13,17) 108.8873 -DE/DX = 0.0001 ! ! A22 A(15,13,16) 110.0488 -DE/DX = -0.0001 ! ! A23 A(15,13,17) 108.8873 -DE/DX = 0.0001 ! ! A24 A(16,13,17) 108.8873 -DE/DX = 0.0001 ! ! A25 A(1,17,5) 109.4712 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4712 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4712 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4712 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4712 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -60.0 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 60.0 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 60.0 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -180.0 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -60.0 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 180.0 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -60.0 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 60.0 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 180.0 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 180.0 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 60.0 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 180.0 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.0 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 60.0 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 180.0 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -180.0 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 60.0 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -180.0 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -60.0 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 180.0 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 60.0 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 60.0 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -60.0 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 180.0 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 180.0 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 60.0 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.509539 2 1 0 -0.893303 -0.515749 1.862443 3 1 0 0.893303 -0.515749 1.862443 4 1 0 0.000000 1.031497 1.862443 5 6 0 0.000000 -1.423207 -0.503180 6 1 0 -0.893303 -1.927844 -0.134562 7 1 0 0.000000 -1.412096 -1.593320 8 1 0 0.893303 -1.927844 -0.134562 9 6 0 -1.232533 0.711603 -0.503180 10 1 0 -1.222911 1.737545 -0.134562 11 1 0 -1.222911 0.706048 -1.593320 12 1 0 -2.116214 0.190299 -0.134562 13 6 0 1.232533 0.711603 -0.503180 14 1 0 1.222911 1.737545 -0.134562 15 1 0 2.116214 0.190299 -0.134562 16 1 0 1.222911 0.706048 -1.593320 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090197 0.000000 3 H 1.090197 1.786606 0.000000 4 H 1.090197 1.786606 1.786606 0.000000 5 C 2.465066 2.686567 2.686567 3.409068 0.000000 6 H 2.686567 2.445822 3.028862 3.680180 1.090197 7 H 3.409068 3.680180 3.680180 4.232428 1.090197 8 H 2.686567 3.028862 2.445822 3.680180 1.090197 9 C 2.465066 2.686567 3.409068 2.686567 2.465066 10 H 2.686567 3.028862 3.680180 2.445822 3.409068 11 H 3.409068 3.680180 4.232428 3.680180 2.686567 12 H 2.686567 2.445822 3.680180 3.028862 2.686567 13 C 2.465066 3.409068 2.686567 2.686567 2.465066 14 H 2.686567 3.680180 3.028862 2.445822 3.409068 15 H 2.686567 3.680180 2.445822 3.028862 2.686567 16 H 3.409068 4.232428 3.680180 3.680180 2.686567 17 N 1.509539 2.129010 2.129010 2.129010 1.509539 6 7 8 9 10 6 H 0.000000 7 H 1.786606 0.000000 8 H 1.786606 1.786606 0.000000 9 C 2.686567 2.686567 3.409068 0.000000 10 H 3.680180 3.680180 4.232428 1.090197 0.000000 11 H 3.028862 2.445822 3.680180 1.090197 1.786606 12 H 2.445822 3.028862 3.680180 1.090197 1.786606 13 C 3.409068 2.686567 2.686567 2.465066 2.686567 14 H 4.232428 3.680180 3.680180 2.686567 2.445822 15 H 3.680180 3.028862 2.445822 3.409068 3.680180 16 H 3.680180 2.445822 3.028862 2.686567 3.028862 17 N 2.129010 2.129010 2.129010 1.509539 2.129010 11 12 13 14 15 11 H 0.000000 12 H 1.786606 0.000000 13 C 2.686567 3.409068 0.000000 14 H 3.028862 3.680180 1.090197 0.000000 15 H 3.680180 4.232428 1.090197 1.786606 0.000000 16 H 2.445822 3.680180 1.090197 1.786606 1.786606 17 N 2.129010 2.129010 1.509539 2.129010 2.129010 16 17 16 H 0.000000 17 N 2.129010 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871533 0.871533 0.871533 2 1 0 0.233068 1.496389 1.496389 3 1 0 1.496389 0.233068 1.496389 4 1 0 1.496389 1.496389 0.233068 5 6 0 -0.871533 -0.871533 0.871533 6 1 0 -1.496389 -0.233068 1.496389 7 1 0 -1.496389 -1.496389 0.233068 8 1 0 -0.233068 -1.496389 1.496389 9 6 0 -0.871533 0.871533 -0.871533 10 1 0 -0.233068 1.496389 -1.496389 11 1 0 -1.496389 0.233068 -1.496389 12 1 0 -1.496389 1.496389 -0.233068 13 6 0 0.871533 -0.871533 -0.871533 14 1 0 1.496389 -0.233068 -1.496389 15 1 0 1.496389 -1.496389 -0.233068 16 1 0 0.233068 -1.496389 -1.496389 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168588 4.6168588 4.6168588 1|1| IMPERIAL COLLEGE-SKCH-135-020|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)| SBS17|23-May-2019|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=c onnectivity||n(ch3)4+ opt+freq||1,1|C,0.0000000003,-0.0000000018,1.509 53865|H,-0.8933030076,-0.5157487342,1.86244314|H,0.8933030085,-0.51574 87338,1.8624431397|H,0.0000000001,1.0314974625,1.86244314|C,0.00000000 02,-1.4232066894,-0.5031795502|H,-0.8933030077,-1.9278444776,-0.134561 8122|H,0.,-1.4120957451,-1.5933195159|H,0.8933030084,-1.9278444772,-0. 1345618125|C,-1.2325331467,0.7116033421,-0.5031795497|H,-1.2229107869, 1.7375453343,-0.1345618117|H,-1.222910787,0.7060478701,-1.5933195154|H ,-2.1162137947,0.1902991376,-0.1345618117|C,1.2325331463,0.7116033426, -0.5031795501|H,1.2229107862,1.7375453348,-0.1345618121|H,2.1162137945 ,0.1902991385,-0.1345618125|H,1.2229107861,0.7060478706,-1.5933195158| N,0.,-0.0000000016,0.||Version=EM64W-G09RevD.01|State=1-A1|HF=-214.181 3266|RMSD=2.162e-009|RMSF=5.055e-005|Dipole=0.,0.,0.|Quadrupole=0.,0., 0.,0.,0.,0.|PG=TD [O(N1),4C3(C1),6SGD(H2)]||@ It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 16:36:04 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sbs17\Documents\Yr 2\inorganic chem comp lab\3rdyearlab\SBS17_NCH34+_OPT.chk" ----------------- n(ch3)4+ opt+freq ----------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0000000003,-0.0000000018,1.50953865 H,0,-0.8933030076,-0.5157487342,1.86244314 H,0,0.8933030085,-0.5157487338,1.8624431397 H,0,0.0000000001,1.0314974625,1.86244314 C,0,0.0000000002,-1.4232066894,-0.5031795502 H,0,-0.8933030077,-1.9278444776,-0.1345618122 H,0,0.,-1.4120957451,-1.5933195159 H,0,0.8933030084,-1.9278444772,-0.1345618125 C,0,-1.2325331467,0.7116033421,-0.5031795497 H,0,-1.2229107869,1.7375453343,-0.1345618117 H,0,-1.222910787,0.7060478701,-1.5933195154 H,0,-2.1162137947,0.1902991376,-0.1345618117 C,0,1.2325331463,0.7116033426,-0.5031795501 H,0,1.2229107862,1.7375453348,-0.1345618121 H,0,2.1162137945,0.1902991385,-0.1345618125 H,0,1.2229107861,0.7060478706,-1.5933195158 N,0,0.,-0.0000000016,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0902 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.5095 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0902 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0902 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.5095 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0902 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0902 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(9,17) 1.5095 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.0902 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0902 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0902 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.5095 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.0488 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.0488 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 108.8873 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.0488 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 108.8873 calculate D2E/DX2 analytically ! ! A6 A(4,1,17) 108.8873 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 110.0488 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 110.0488 calculate D2E/DX2 analytically ! ! A9 A(6,5,17) 108.8873 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 110.0488 calculate D2E/DX2 analytically ! ! A11 A(7,5,17) 108.8873 calculate D2E/DX2 analytically ! ! A12 A(8,5,17) 108.8873 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 110.0488 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 110.0488 calculate D2E/DX2 analytically ! ! A15 A(10,9,17) 108.8873 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 110.0488 calculate D2E/DX2 analytically ! ! A17 A(11,9,17) 108.8873 calculate D2E/DX2 analytically ! ! A18 A(12,9,17) 108.8873 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 110.0488 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 110.0488 calculate D2E/DX2 analytically ! ! A21 A(14,13,17) 108.8873 calculate D2E/DX2 analytically ! ! A22 A(15,13,16) 110.0488 calculate D2E/DX2 analytically ! ! A23 A(15,13,17) 108.8873 calculate D2E/DX2 analytically ! ! A24 A(16,13,17) 108.8873 calculate D2E/DX2 analytically ! ! A25 A(1,17,5) 109.4712 calculate D2E/DX2 analytically ! ! A26 A(1,17,9) 109.4712 calculate D2E/DX2 analytically ! ! A27 A(1,17,13) 109.4712 calculate D2E/DX2 analytically ! ! A28 A(5,17,9) 109.4712 calculate D2E/DX2 analytically ! ! A29 A(5,17,13) 109.4712 calculate D2E/DX2 analytically ! ! A30 A(9,17,13) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,17,5) -60.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,17,9) 60.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,17,13) 180.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,17,5) 60.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,17,9) 180.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,17,13) -60.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,17,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(4,1,17,9) -60.0 calculate D2E/DX2 analytically ! ! D9 D(4,1,17,13) 60.0 calculate D2E/DX2 analytically ! ! D10 D(6,5,17,1) 60.0 calculate D2E/DX2 analytically ! ! D11 D(6,5,17,9) -60.0 calculate D2E/DX2 analytically ! ! D12 D(6,5,17,13) 180.0 calculate D2E/DX2 analytically ! ! D13 D(7,5,17,1) 180.0 calculate D2E/DX2 analytically ! ! D14 D(7,5,17,9) 60.0 calculate D2E/DX2 analytically ! ! D15 D(7,5,17,13) -60.0 calculate D2E/DX2 analytically ! ! D16 D(8,5,17,1) -60.0 calculate D2E/DX2 analytically ! ! D17 D(8,5,17,9) 180.0 calculate D2E/DX2 analytically ! ! D18 D(8,5,17,13) 60.0 calculate D2E/DX2 analytically ! ! D19 D(10,9,17,1) 60.0 calculate D2E/DX2 analytically ! ! D20 D(10,9,17,5) 180.0 calculate D2E/DX2 analytically ! ! D21 D(10,9,17,13) -60.0 calculate D2E/DX2 analytically ! ! D22 D(11,9,17,1) -180.0 calculate D2E/DX2 analytically ! ! D23 D(11,9,17,5) -60.0 calculate D2E/DX2 analytically ! ! D24 D(11,9,17,13) 60.0 calculate D2E/DX2 analytically ! ! D25 D(12,9,17,1) -60.0 calculate D2E/DX2 analytically ! ! D26 D(12,9,17,5) 60.0 calculate D2E/DX2 analytically ! ! D27 D(12,9,17,13) 180.0 calculate D2E/DX2 analytically ! ! D28 D(14,13,17,1) -60.0 calculate D2E/DX2 analytically ! ! D29 D(14,13,17,5) 180.0 calculate D2E/DX2 analytically ! ! D30 D(14,13,17,9) 60.0 calculate D2E/DX2 analytically ! ! D31 D(15,13,17,1) 60.0 calculate D2E/DX2 analytically ! ! D32 D(15,13,17,5) -60.0 calculate D2E/DX2 analytically ! ! D33 D(15,13,17,9) 180.0 calculate D2E/DX2 analytically ! ! D34 D(16,13,17,1) 180.0 calculate D2E/DX2 analytically ! ! D35 D(16,13,17,5) 60.0 calculate D2E/DX2 analytically ! ! D36 D(16,13,17,9) -60.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.509539 2 1 0 -0.893303 -0.515749 1.862443 3 1 0 0.893303 -0.515749 1.862443 4 1 0 0.000000 1.031497 1.862443 5 6 0 0.000000 -1.423207 -0.503180 6 1 0 -0.893303 -1.927844 -0.134562 7 1 0 0.000000 -1.412096 -1.593320 8 1 0 0.893303 -1.927844 -0.134562 9 6 0 -1.232533 0.711603 -0.503180 10 1 0 -1.222911 1.737545 -0.134562 11 1 0 -1.222911 0.706048 -1.593320 12 1 0 -2.116214 0.190299 -0.134562 13 6 0 1.232533 0.711603 -0.503180 14 1 0 1.222911 1.737545 -0.134562 15 1 0 2.116214 0.190299 -0.134562 16 1 0 1.222911 0.706048 -1.593320 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090197 0.000000 3 H 1.090197 1.786606 0.000000 4 H 1.090197 1.786606 1.786606 0.000000 5 C 2.465066 2.686567 2.686567 3.409068 0.000000 6 H 2.686567 2.445822 3.028862 3.680180 1.090197 7 H 3.409068 3.680180 3.680180 4.232428 1.090197 8 H 2.686567 3.028862 2.445822 3.680180 1.090197 9 C 2.465066 2.686567 3.409068 2.686567 2.465066 10 H 2.686567 3.028862 3.680180 2.445822 3.409068 11 H 3.409068 3.680180 4.232428 3.680180 2.686567 12 H 2.686567 2.445822 3.680180 3.028862 2.686567 13 C 2.465066 3.409068 2.686567 2.686567 2.465066 14 H 2.686567 3.680180 3.028862 2.445822 3.409068 15 H 2.686567 3.680180 2.445822 3.028862 2.686567 16 H 3.409068 4.232428 3.680180 3.680180 2.686567 17 N 1.509539 2.129010 2.129010 2.129010 1.509539 6 7 8 9 10 6 H 0.000000 7 H 1.786606 0.000000 8 H 1.786606 1.786606 0.000000 9 C 2.686567 2.686567 3.409068 0.000000 10 H 3.680180 3.680180 4.232428 1.090197 0.000000 11 H 3.028862 2.445822 3.680180 1.090197 1.786606 12 H 2.445822 3.028862 3.680180 1.090197 1.786606 13 C 3.409068 2.686567 2.686567 2.465066 2.686567 14 H 4.232428 3.680180 3.680180 2.686567 2.445822 15 H 3.680180 3.028862 2.445822 3.409068 3.680180 16 H 3.680180 2.445822 3.028862 2.686567 3.028862 17 N 2.129010 2.129010 2.129010 1.509539 2.129010 11 12 13 14 15 11 H 0.000000 12 H 1.786606 0.000000 13 C 2.686567 3.409068 0.000000 14 H 3.028862 3.680180 1.090197 0.000000 15 H 3.680180 4.232428 1.090197 1.786606 0.000000 16 H 2.445822 3.680180 1.090197 1.786606 1.786606 17 N 2.129010 2.129010 1.509539 2.129010 2.129010 16 17 16 H 0.000000 17 N 2.129010 0.000000 Stoichiometry C4H12N(1+) Framework group TD[O(N),4C3(C),6SGD(H2)] Deg. of freedom 3 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871533 0.871533 0.871533 2 1 0 0.233068 1.496389 1.496389 3 1 0 1.496389 0.233068 1.496389 4 1 0 1.496389 1.496389 0.233068 5 6 0 -0.871533 -0.871533 0.871533 6 1 0 -1.496389 -0.233068 1.496389 7 1 0 -1.496389 -1.496389 0.233068 8 1 0 -0.233068 -1.496389 1.496389 9 6 0 -0.871533 0.871533 -0.871533 10 1 0 -0.233068 1.496389 -1.496389 11 1 0 -1.496389 0.233068 -1.496389 12 1 0 -1.496389 1.496389 -0.233068 13 6 0 0.871533 -0.871533 -0.871533 14 1 0 1.496389 -0.233068 -1.496389 15 1 0 1.496389 -1.496389 -0.233068 16 1 0 0.233068 -1.496389 -1.496389 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168588 4.6168588 4.6168588 Standard basis: 6-31G(d,p) (6D, 7F) There are 36 symmetry adapted cartesian basis functions of A symmetry. There are 33 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 33 symmetry adapted cartesian basis functions of B3 symmetry. There are 36 symmetry adapted basis functions of A symmetry. There are 33 symmetry adapted basis functions of B1 symmetry. There are 33 symmetry adapted basis functions of B2 symmetry. There are 33 symmetry adapted basis functions of B3 symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0778895927 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+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= 5.45D-03 NBF= 36 33 33 33 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 36 33 33 33 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sbs17\Documents\Yr 2\inorganic chem comp lab\3rdyearlab\SBS17_NCH34+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) Keep R1 ints in memory in symmetry-blocked form, NReq=52778759. 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) = -214.181326620 A.U. after 1 cycles NFock= 1 Conv=0.26D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=52708985. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.00D-14 8.33D-09 XBig12= 2.57D+01 1.93D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.00D-14 8.33D-09 XBig12= 1.78D+00 3.38D-01. 12 vectors produced by pass 2 Test12= 2.00D-14 8.33D-09 XBig12= 2.60D-02 3.16D-02. 12 vectors produced by pass 3 Test12= 2.00D-14 8.33D-09 XBig12= 2.93D-04 4.29D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.14D-06 6.43D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.76D-09 2.60D-05. 12 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.11D-11 1.08D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.40D-14 4.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.64879 -10.41437 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19638 -0.92552 -0.92552 -0.92552 -0.80745 Alpha occ. eigenvalues -- -0.69893 -0.69893 -0.69893 -0.62246 -0.62246 Alpha occ. eigenvalues -- -0.58034 -0.58034 -0.58034 -0.57932 -0.57932 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13307 -0.06867 -0.06663 -0.06663 -0.06663 Alpha virt. eigenvalues -- -0.02634 -0.02634 -0.02634 -0.01163 -0.01163 Alpha virt. eigenvalues -- -0.00429 -0.00429 -0.00429 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29159 0.29159 0.29159 0.29675 Alpha virt. eigenvalues -- 0.29675 0.37122 0.44840 0.44840 0.44840 Alpha virt. eigenvalues -- 0.54819 0.54819 0.54819 0.62479 0.62479 Alpha virt. eigenvalues -- 0.62479 0.67851 0.67851 0.67851 0.67956 Alpha virt. eigenvalues -- 0.72994 0.73114 0.73114 0.73114 0.73824 Alpha virt. eigenvalues -- 0.73824 0.77914 0.77914 0.77914 1.03591 Alpha virt. eigenvalues -- 1.03591 1.27488 1.27488 1.27488 1.30284 Alpha virt. eigenvalues -- 1.30284 1.30284 1.58806 1.61870 1.61870 Alpha virt. eigenvalues -- 1.61870 1.63902 1.63902 1.69264 1.69264 Alpha virt. eigenvalues -- 1.69264 1.82224 1.82224 1.82224 1.83658 Alpha virt. eigenvalues -- 1.86844 1.86844 1.86844 1.90596 1.91314 Alpha virt. eigenvalues -- 1.91314 1.91314 1.92353 1.92353 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21820 2.21820 2.21820 Alpha virt. eigenvalues -- 2.40715 2.40715 2.44138 2.44138 2.44138 Alpha virt. eigenvalues -- 2.47224 2.47831 2.47831 2.47831 2.66401 Alpha virt. eigenvalues -- 2.66401 2.66401 2.71254 2.71254 2.75260 Alpha virt. eigenvalues -- 2.75260 2.75260 2.95974 3.03754 3.03754 Alpha virt. eigenvalues -- 3.03754 3.20519 3.20519 3.20519 3.23319 Alpha virt. eigenvalues -- 3.23319 3.23319 3.32437 3.32437 3.96295 Alpha virt. eigenvalues -- 4.31121 4.33168 4.33168 4.33168 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64879 -10.41437 -10.41437 -10.41437 -10.41435 1 1 C 1S 0.00000 0.49653 0.49653 0.49653 0.49637 2 2S -0.00003 0.02514 0.02514 0.02514 0.02434 3 2PX -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 4 2PY -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 5 2PZ -0.00016 -0.00037 -0.00021 -0.00021 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00002 0.00002 0.00160 -0.00018 8 3PY 0.00004 0.00002 0.00160 0.00002 -0.00018 9 3PZ 0.00004 0.00160 0.00002 0.00002 -0.00018 10 4XX 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 11 4YY 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 12 4ZZ 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 13 4XY 0.00010 0.00003 -0.00008 -0.00008 0.00001 14 4XZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 15 4YZ 0.00010 -0.00008 -0.00008 0.00003 0.00001 16 2 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 17 2S -0.00004 0.00096 0.00096 0.00196 0.00108 18 3PX 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 19 3PY 0.00004 0.00009 -0.00002 0.00002 0.00004 20 3PZ 0.00004 -0.00002 0.00009 0.00002 0.00004 21 3 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 22 2S -0.00004 0.00096 0.00196 0.00096 0.00108 23 3PX 0.00004 0.00009 0.00002 -0.00002 0.00004 24 3PY 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 25 3PZ 0.00004 -0.00002 0.00002 0.00009 0.00004 26 4 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 27 2S -0.00004 0.00196 0.00096 0.00096 0.00108 28 3PX 0.00004 0.00002 0.00009 -0.00002 0.00004 29 3PY 0.00004 0.00002 -0.00002 0.00009 0.00004 30 3PZ 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 31 5 C 1S 0.00000 0.49653 -0.49653 -0.49653 0.49637 32 2S -0.00003 0.02514 -0.02514 -0.02514 0.02434 33 2PX 0.00016 0.00021 -0.00021 -0.00037 0.00021 34 2PY 0.00016 0.00021 -0.00037 -0.00021 0.00021 35 2PZ -0.00016 -0.00037 0.00021 0.00021 -0.00021 36 3S -0.00017 -0.00866 0.00866 0.00866 -0.00552 37 3PX -0.00004 -0.00002 0.00002 0.00160 0.00018 38 3PY -0.00004 -0.00002 0.00160 0.00002 0.00018 39 3PZ 0.00004 0.00160 -0.00002 -0.00002 -0.00018 40 4XX 0.00010 -0.00436 0.00436 0.00445 -0.00457 41 4YY 0.00010 -0.00436 0.00445 0.00436 -0.00457 42 4ZZ 0.00010 -0.00445 0.00436 0.00436 -0.00457 43 4XY 0.00010 0.00003 0.00008 0.00008 0.00001 44 4XZ -0.00010 0.00008 0.00003 -0.00008 -0.00001 45 4YZ -0.00010 0.00008 -0.00008 0.00003 -0.00001 46 6 H 1S -0.00002 -0.00006 -0.00014 0.00006 -0.00015 47 2S -0.00004 0.00096 -0.00196 -0.00096 0.00108 48 3PX -0.00004 -0.00009 0.00002 -0.00002 -0.00004 49 3PY -0.00002 0.00008 -0.00011 -0.00008 0.00003 50 3PZ 0.00004 -0.00002 -0.00002 -0.00009 0.00004 51 7 H 1S -0.00002 0.00014 0.00006 0.00006 -0.00015 52 2S -0.00004 0.00196 -0.00096 -0.00096 0.00108 53 3PX -0.00004 -0.00002 0.00009 -0.00002 -0.00004 54 3PY -0.00004 -0.00002 -0.00002 0.00009 -0.00004 55 3PZ 0.00002 -0.00011 0.00008 0.00008 -0.00003 56 8 H 1S -0.00002 -0.00006 0.00006 -0.00014 -0.00015 57 2S -0.00004 0.00096 -0.00096 -0.00196 0.00108 58 3PX -0.00002 0.00008 -0.00008 -0.00011 0.00003 59 3PY -0.00004 -0.00009 -0.00002 0.00002 -0.00004 60 3PZ 0.00004 -0.00002 -0.00009 -0.00002 0.00004 61 9 C 1S 0.00000 -0.49653 0.49653 -0.49653 0.49637 62 2S -0.00003 -0.02514 0.02514 -0.02514 0.02434 63 2PX 0.00016 -0.00021 0.00021 -0.00037 0.00021 64 2PY -0.00016 0.00021 -0.00037 0.00021 -0.00021 65 2PZ 0.00016 -0.00037 0.00021 -0.00021 0.00021 66 3S -0.00017 0.00866 -0.00866 0.00866 -0.00552 67 3PX -0.00004 0.00002 -0.00002 0.00160 0.00018 68 3PY 0.00004 -0.00002 0.00160 -0.00002 -0.00018 69 3PZ -0.00004 0.00160 -0.00002 0.00002 0.00018 70 4XX 0.00010 0.00436 -0.00436 0.00445 -0.00457 71 4YY 0.00010 0.00436 -0.00445 0.00436 -0.00457 72 4ZZ 0.00010 0.00445 -0.00436 0.00436 -0.00457 73 4XY -0.00010 0.00003 0.00008 -0.00008 -0.00001 74 4XZ 0.00010 0.00008 0.00003 0.00008 0.00001 75 4YZ -0.00010 -0.00008 0.00008 0.00003 -0.00001 76 10 H 1S -0.00002 0.00006 -0.00006 -0.00014 -0.00015 77 2S -0.00004 -0.00096 0.00096 -0.00196 0.00108 78 3PX -0.00002 -0.00008 0.00008 -0.00011 0.00003 79 3PY 0.00004 -0.00009 -0.00002 -0.00002 0.00004 80 3PZ -0.00004 -0.00002 -0.00009 0.00002 -0.00004 81 11 H 1S -0.00002 0.00006 0.00014 0.00006 -0.00015 82 2S -0.00004 -0.00096 0.00196 -0.00096 0.00108 83 3PX -0.00004 0.00009 -0.00002 -0.00002 -0.00004 84 3PY 0.00002 0.00008 -0.00011 0.00008 -0.00003 85 3PZ -0.00004 -0.00002 -0.00002 0.00009 -0.00004 86 12 H 1S -0.00002 -0.00014 -0.00006 0.00006 -0.00015 87 2S -0.00004 -0.00196 0.00096 -0.00096 0.00108 88 3PX -0.00004 0.00002 -0.00009 -0.00002 -0.00004 89 3PY 0.00004 -0.00002 -0.00002 -0.00009 0.00004 90 3PZ -0.00002 -0.00011 0.00008 -0.00008 0.00003 91 13 C 1S 0.00000 -0.49653 -0.49653 0.49653 0.49637 92 2S -0.00003 -0.02514 -0.02514 0.02514 0.02434 93 2PX -0.00016 0.00021 0.00021 -0.00037 -0.00021 94 2PY 0.00016 -0.00021 -0.00037 0.00021 0.00021 95 2PZ 0.00016 -0.00037 -0.00021 0.00021 0.00021 96 3S -0.00017 0.00866 0.00866 -0.00866 -0.00552 97 3PX 0.00004 -0.00002 -0.00002 0.00160 -0.00018 98 3PY -0.00004 0.00002 0.00160 -0.00002 0.00018 99 3PZ -0.00004 0.00160 0.00002 -0.00002 0.00018 100 4XX 0.00010 0.00436 0.00436 -0.00445 -0.00457 101 4YY 0.00010 0.00436 0.00445 -0.00436 -0.00457 102 4ZZ 0.00010 0.00445 0.00436 -0.00436 -0.00457 103 4XY -0.00010 0.00003 -0.00008 0.00008 -0.00001 104 4XZ -0.00010 -0.00008 0.00003 0.00008 -0.00001 105 4YZ 0.00010 0.00008 0.00008 0.00003 0.00001 106 14 H 1S -0.00002 0.00006 -0.00014 -0.00006 -0.00015 107 2S -0.00004 -0.00096 -0.00196 0.00096 0.00108 108 3PX 0.00004 -0.00009 -0.00002 -0.00002 0.00004 109 3PY -0.00002 -0.00008 -0.00011 0.00008 0.00003 110 3PZ -0.00004 -0.00002 0.00002 -0.00009 -0.00004 111 15 H 1S -0.00002 -0.00014 0.00006 -0.00006 -0.00015 112 2S -0.00004 -0.00196 -0.00096 0.00096 0.00108 113 3PX 0.00004 -0.00002 -0.00009 -0.00002 0.00004 114 3PY -0.00004 0.00002 -0.00002 -0.00009 -0.00004 115 3PZ -0.00002 -0.00011 -0.00008 0.00008 0.00003 116 16 H 1S -0.00002 0.00006 0.00006 0.00014 -0.00015 117 2S -0.00004 -0.00096 -0.00096 0.00196 0.00108 118 3PX 0.00002 0.00008 0.00008 -0.00011 -0.00003 119 3PY -0.00004 0.00009 -0.00002 -0.00002 -0.00004 120 3PZ -0.00004 -0.00002 0.00009 -0.00002 -0.00004 121 17 N 1S 0.99272 0.00000 0.00000 0.00000 -0.00006 122 2S 0.03465 0.00000 0.00000 0.00000 0.00050 123 2PX 0.00000 0.00000 0.00000 0.00002 0.00000 124 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 125 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 126 3S 0.00362 0.00000 0.00000 0.00000 0.00109 127 3PX 0.00000 0.00000 0.00000 0.00068 0.00000 128 3PY 0.00000 0.00000 0.00068 0.00000 0.00000 129 3PZ 0.00000 0.00068 0.00000 0.00000 0.00000 130 4XX -0.00835 0.00000 0.00000 0.00000 -0.00024 131 4YY -0.00835 0.00000 0.00000 0.00000 -0.00024 132 4ZZ -0.00835 0.00000 0.00000 0.00000 -0.00024 133 4XY 0.00000 -0.00034 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 -0.00034 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 -0.00034 0.00000 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -1.19638 -0.92552 -0.92552 -0.92552 -0.80745 1 1 C 1S -0.05892 -0.09722 -0.09722 -0.09722 0.07372 2 2S 0.11088 0.19078 0.19078 0.19078 -0.14714 3 2PX 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56 8 H 1S 0.00000 -0.00086 0.04603 0.10589 -0.06201 57 2S 0.00000 0.00513 -0.27544 0.30667 0.10717 58 3PX 0.00000 0.00035 -0.01896 0.23120 -0.08925 59 3PY -0.11904 -0.23259 -0.13175 0.17852 0.08749 60 3PZ -0.11904 -0.23733 0.12300 -0.17852 0.22220 61 9 C 1S 0.00000 0.00000 0.00000 0.03644 0.03644 62 2S 0.00000 0.00000 0.00000 0.36437 0.36437 63 2PX 0.00000 -0.00192 0.10302 -0.01290 -0.04685 64 2PY 0.02476 -0.09018 0.04985 0.04685 0.04685 65 2PZ 0.02476 -0.08826 -0.05317 -0.04685 -0.01290 66 3S 0.00000 0.00000 0.00000 -1.11423 -1.11423 67 3PX 0.00000 -0.00418 0.22458 -0.78754 -0.18065 68 3PY -0.36645 -0.19658 0.10867 0.18065 0.18065 69 3PZ -0.36645 -0.19240 -0.11591 -0.18065 -0.78754 70 4XX 0.00000 0.00004 -0.00203 -0.07431 -0.02590 71 4YY 0.20749 -0.00178 0.00098 -0.02590 -0.02590 72 4ZZ -0.20749 0.00174 0.00105 -0.02590 -0.07431 73 4XY -0.14447 -0.17170 -0.10344 0.11805 -0.10531 74 4XZ -0.14447 -0.17543 0.09698 -0.11805 -0.11805 75 4YZ 0.00000 -0.00373 0.20041 -0.10531 0.11805 76 10 H 1S 0.00000 -0.00086 0.04603 0.10589 0.06201 77 2S 0.00000 0.00513 -0.27544 0.30667 -0.10717 78 3PX 0.00000 0.00035 -0.01896 0.23120 0.08925 79 3PY 0.11904 0.23259 0.13175 -0.17852 0.08749 80 3PZ 0.11904 0.23733 -0.12300 0.17852 0.22220 81 11 H 1S 0.03241 0.04029 -0.02227 0.06201 0.06201 82 2S -0.31585 -0.24111 0.13328 -0.10717 -0.10717 83 3PX -0.20770 -0.22519 -0.14403 0.22220 -0.08749 84 3PY 0.22242 0.01659 -0.00917 -0.08925 -0.08925 85 3PZ -0.09612 0.00219 0.26730 -0.08749 0.22220 86 12 H 1S -0.03241 -0.03943 -0.02376 0.06201 0.10589 87 2S 0.31585 0.23598 0.14216 -0.10717 0.30667 88 3PX 0.20770 0.23039 -0.13555 0.22220 0.17852 89 3PY -0.09612 0.01214 -0.26703 0.08749 -0.17852 90 3PZ 0.22242 0.01624 0.00978 0.08925 0.23120 91 13 C 1S 0.00000 0.00000 0.00000 -0.03644 0.03644 92 2S 0.00000 0.00000 0.00000 -0.36437 0.36437 93 2PX 0.00000 0.00192 -0.10302 -0.01290 0.04685 94 2PY 0.02476 0.09018 -0.04985 0.04685 -0.04685 95 2PZ -0.02476 -0.08826 -0.05317 0.04685 -0.01290 96 3S 0.00000 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(T2)--V (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 2.44138 2.47224 2.47831 2.47831 2.47831 1 1 C 1S -0.03644 -0.01235 0.02498 0.02498 0.02498 2 2S -0.36437 0.01406 -0.08721 -0.08721 -0.08721 3 2PX -0.04685 0.01474 0.06449 0.06449 0.00599 4 2PY -0.01290 0.01474 0.06449 0.00599 0.06449 5 2PZ -0.04685 0.01474 0.00599 0.06449 0.06449 6 3S 1.11423 0.13521 -0.52849 -0.52849 -0.52849 7 3PX -0.18065 0.17037 -0.01733 -0.01733 -0.00869 8 3PY -0.78754 0.17037 -0.01733 -0.00869 -0.01733 9 3PZ -0.18065 0.17037 -0.00869 -0.01733 -0.01733 10 4XX 0.02590 -0.01468 -0.08168 -0.08168 0.18738 11 4YY 0.07431 -0.01468 -0.08168 0.18738 -0.08168 12 4ZZ 0.02590 -0.01468 0.18738 -0.08168 -0.08168 13 4XY 0.11805 0.16343 -0.13848 -0.23936 -0.23936 14 4XZ -0.10531 0.16343 -0.23936 -0.13848 -0.23936 15 4YZ 0.11805 0.16343 -0.23936 -0.23936 -0.13848 16 2 H 1S -0.06201 0.02086 0.01535 0.01535 -0.03169 17 2S 0.10717 -0.08892 0.09132 0.09132 0.14862 18 3PX 0.08925 -0.26790 0.22014 0.22014 0.20726 19 3PY 0.22220 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0.00001 0.00001 -0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00022 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00022 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21393 117 2S 0.09195 0.10132 118 3PX 0.00000 0.00000 0.00021 119 3PY 0.00000 0.00000 0.00000 0.00026 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 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 0.00000 0.00003 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00001 0.00000 0.00000 127 3PX -0.00018 -0.00014 -0.00003 0.00001 0.00001 128 3PY -0.00200 -0.00623 0.00001 0.00003 0.00005 129 3PZ -0.00200 -0.00623 0.00001 0.00005 0.00003 130 4XX -0.00001 -0.00022 0.00000 0.00000 0.00000 131 4YY 0.00003 0.00021 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00021 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 135 4YZ 0.00009 0.00022 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.02646 0.40080 123 2PX 0.00000 0.00000 0.53109 124 2PY 0.00000 0.00000 0.00000 0.53109 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53109 126 3S -0.03896 0.38782 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15967 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15967 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15967 130 4XX -0.00068 -0.00460 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 0.64212 127 3PX 0.00000 0.18066 128 3PY 0.00000 0.00000 0.18066 129 3PZ 0.00000 0.00000 0.00000 0.18066 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00118 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00006 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 0.00118 132 4ZZ -0.00006 0.00118 133 4XY 0.00000 0.00000 0.00136 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 0.69483 3 2PX 0.69691 4 2PY 0.69691 5 2PZ 0.69691 6 3S 0.60782 7 3PX 0.27019 8 3PY 0.27019 9 3PZ 0.27019 10 4XX -0.01203 11 4YY -0.01203 12 4ZZ -0.01203 13 4XY 0.01188 14 4XZ 0.01188 15 4YZ 0.01188 16 2 H 1S 0.52575 17 2S 0.28074 18 3PX 0.00345 19 3PY 0.00420 20 3PZ 0.00420 21 3 H 1S 0.52575 22 2S 0.28074 23 3PX 0.00420 24 3PY 0.00345 25 3PZ 0.00420 26 4 H 1S 0.52575 27 2S 0.28074 28 3PX 0.00420 29 3PY 0.00420 30 3PZ 0.00345 31 5 C 1S 1.99207 32 2S 0.69483 33 2PX 0.69691 34 2PY 0.69691 35 2PZ 0.69691 36 3S 0.60782 37 3PX 0.27019 38 3PY 0.27019 39 3PZ 0.27019 40 4XX -0.01203 41 4YY -0.01203 42 4ZZ -0.01203 43 4XY 0.01188 44 4XZ 0.01188 45 4YZ 0.01188 46 6 H 1S 0.52575 47 2S 0.28074 48 3PX 0.00420 49 3PY 0.00345 50 3PZ 0.00420 51 7 H 1S 0.52575 52 2S 0.28074 53 3PX 0.00420 54 3PY 0.00420 55 3PZ 0.00345 56 8 H 1S 0.52575 57 2S 0.28074 58 3PX 0.00345 59 3PY 0.00420 60 3PZ 0.00420 61 9 C 1S 1.99207 62 2S 0.69483 63 2PX 0.69691 64 2PY 0.69691 65 2PZ 0.69691 66 3S 0.60782 67 3PX 0.27019 68 3PY 0.27019 69 3PZ 0.27019 70 4XX -0.01203 71 4YY -0.01203 72 4ZZ -0.01203 73 4XY 0.01188 74 4XZ 0.01188 75 4YZ 0.01188 76 10 H 1S 0.52575 77 2S 0.28074 78 3PX 0.00345 79 3PY 0.00420 80 3PZ 0.00420 81 11 H 1S 0.52575 82 2S 0.28074 83 3PX 0.00420 84 3PY 0.00345 85 3PZ 0.00420 86 12 H 1S 0.52575 87 2S 0.28074 88 3PX 0.00420 89 3PY 0.00420 90 3PZ 0.00345 91 13 C 1S 1.99207 92 2S 0.69483 93 2PX 0.69691 94 2PY 0.69691 95 2PZ 0.69691 96 3S 0.60782 97 3PX 0.27019 98 3PY 0.27019 99 3PZ 0.27019 100 4XX -0.01203 101 4YY -0.01203 102 4ZZ -0.01203 103 4XY 0.01188 104 4XZ 0.01188 105 4YZ 0.01188 106 14 H 1S 0.52575 107 2S 0.28074 108 3PX 0.00420 109 3PY 0.00345 110 3PZ 0.00420 111 15 H 1S 0.52575 112 2S 0.28074 113 3PX 0.00420 114 3PY 0.00420 115 3PZ 0.00345 116 16 H 1S 0.52575 117 2S 0.28074 118 3PX 0.00345 119 3PY 0.00420 120 3PZ 0.00420 121 17 N 1S 1.99176 122 2S 0.77960 123 2PX 0.82465 124 2PY 0.82465 125 2PZ 0.82465 126 3S 0.88676 127 3PX 0.41442 128 3PY 0.41442 129 3PZ 0.41442 130 4XX -0.00508 131 4YY -0.00508 132 4ZZ -0.00508 133 4XY 0.01243 134 4XZ 0.01243 135 4YZ 0.01243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928648 0.390112 0.390112 0.390112 -0.045884 -0.002988 2 H 0.390112 0.499873 -0.023035 -0.023035 -0.002988 0.003155 3 H 0.390112 -0.023035 0.499873 -0.023035 -0.002988 -0.000389 4 H 0.390112 -0.023035 -0.023035 0.499873 0.003861 0.000011 5 C -0.045884 -0.002988 -0.002988 0.003861 4.928648 0.390112 6 H -0.002988 0.003155 -0.000389 0.000011 0.390112 0.499873 7 H 0.003861 0.000011 0.000011 -0.000192 0.390112 -0.023035 8 H -0.002988 -0.000389 0.003155 0.000011 0.390112 -0.023035 9 C -0.045884 -0.002988 0.003861 -0.002988 -0.045884 -0.002988 10 H -0.002988 -0.000389 0.000011 0.003155 0.003861 0.000011 11 H 0.003861 0.000011 -0.000192 0.000011 -0.002988 -0.000389 12 H -0.002988 0.003155 0.000011 -0.000389 -0.002988 0.003155 13 C -0.045884 0.003861 -0.002988 -0.002988 -0.045884 0.003861 14 H -0.002988 0.000011 -0.000389 0.003155 0.003861 -0.000192 15 H -0.002988 0.000011 0.003155 -0.000389 -0.002988 0.000011 16 H 0.003861 -0.000192 0.000011 0.000011 -0.002988 0.000011 17 N 0.240631 -0.028834 -0.028834 -0.028834 0.240631 -0.028834 7 8 9 10 11 12 1 C 0.003861 -0.002988 -0.045884 -0.002988 0.003861 -0.002988 2 H 0.000011 -0.000389 -0.002988 -0.000389 0.000011 0.003155 3 H 0.000011 0.003155 0.003861 0.000011 -0.000192 0.000011 4 H -0.000192 0.000011 -0.002988 0.003155 0.000011 -0.000389 5 C 0.390112 0.390112 -0.045884 0.003861 -0.002988 -0.002988 6 H -0.023035 -0.023035 -0.002988 0.000011 -0.000389 0.003155 7 H 0.499873 -0.023035 -0.002988 0.000011 0.003155 -0.000389 8 H -0.023035 0.499873 0.003861 -0.000192 0.000011 0.000011 9 C -0.002988 0.003861 4.928648 0.390112 0.390112 0.390112 10 H 0.000011 -0.000192 0.390112 0.499873 -0.023035 -0.023035 11 H 0.003155 0.000011 0.390112 -0.023035 0.499873 -0.023035 12 H -0.000389 0.000011 0.390112 -0.023035 -0.023035 0.499873 13 C -0.002988 -0.002988 -0.045884 -0.002988 -0.002988 0.003861 14 H 0.000011 0.000011 -0.002988 0.003155 -0.000389 0.000011 15 H -0.000389 0.003155 0.003861 0.000011 0.000011 -0.000192 16 H 0.003155 -0.000389 -0.002988 -0.000389 0.003155 0.000011 17 N -0.028834 -0.028834 0.240631 -0.028834 -0.028834 -0.028834 13 14 15 16 17 1 C -0.045884 -0.002988 -0.002988 0.003861 0.240631 2 H 0.003861 0.000011 0.000011 -0.000192 -0.028834 3 H -0.002988 -0.000389 0.003155 0.000011 -0.028834 4 H -0.002988 0.003155 -0.000389 0.000011 -0.028834 5 C -0.045884 0.003861 -0.002988 -0.002988 0.240631 6 H 0.003861 -0.000192 0.000011 0.000011 -0.028834 7 H -0.002988 0.000011 -0.000389 0.003155 -0.028834 8 H -0.002988 0.000011 0.003155 -0.000389 -0.028834 9 C -0.045884 -0.002988 0.003861 -0.002988 0.240631 10 H -0.002988 0.003155 0.000011 -0.000389 -0.028834 11 H -0.002988 -0.000389 0.000011 0.003155 -0.028834 12 H 0.003861 0.000011 -0.000192 0.000011 -0.028834 13 C 4.928648 0.390112 0.390112 0.390112 0.240631 14 H 0.390112 0.499873 -0.023035 -0.023035 -0.028834 15 H 0.390112 -0.023035 0.499873 -0.023035 -0.028834 16 H 0.390112 -0.023035 -0.023035 0.499873 -0.028834 17 N 0.240631 -0.028834 -0.028834 -0.028834 6.780850 Mulliken charges: 1 1 C -0.195614 2 H 0.181652 3 H 0.181652 4 H 0.181652 5 C -0.195614 6 H 0.181652 7 H 0.181652 8 H 0.181652 9 C -0.195614 10 H 0.181652 11 H 0.181652 12 H 0.181652 13 C -0.195614 14 H 0.181652 15 H 0.181652 16 H 0.181652 17 N -0.397370 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349342 5 C 0.349342 9 C 0.349342 13 C 0.349342 17 N -0.397370 APT charges: 1 1 C 0.190558 2 H 0.049948 3 H 0.049948 4 H 0.049948 5 C 0.190558 6 H 0.049948 7 H 0.049948 8 H 0.049948 9 C 0.190558 10 H 0.049948 11 H 0.049948 12 H 0.049948 13 C 0.190558 14 H 0.049948 15 H 0.049948 16 H 0.049948 17 N -0.361607 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340402 5 C 0.340402 9 C 0.340402 13 C 0.340402 17 N -0.361607 Electronic spatial extent (au): = 447.1633 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8370 YY= -25.8370 ZZ= -25.8370 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.9859 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.1095 YYYY= -181.1095 ZZZZ= -181.1095 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9873 XXZZ= -53.9873 YYZZ= -53.9873 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130778895927D+02 E-N=-9.116156372164D+02 KE= 2.120104771177D+02 Symmetry A KE= 8.621739644670D+01 Symmetry B1 KE= 4.193102689034D+01 Symmetry B2 KE= 4.193102689034D+01 Symmetry B3 KE= 4.193102689034D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648794 21.960540 2 (T2)--O -10.414369 15.884885 3 (T2)--O -10.414369 15.884885 4 (T2)--O -10.414369 15.884885 5 (A1)--O -10.414350 15.880954 6 (A1)--O -1.196379 1.779343 7 (T2)--O -0.925524 1.425012 8 (T2)--O -0.925524 1.425012 9 (T2)--O -0.925524 1.425012 10 (A1)--O -0.807447 1.477548 11 (T2)--O -0.698932 1.209675 12 (T2)--O -0.698932 1.209675 13 (T2)--O -0.698932 1.209675 14 (E)--O -0.622459 1.005156 15 (E)--O -0.622459 1.005156 16 (T1)--O -0.580342 1.123467 17 (T1)--O -0.580342 1.123467 18 (T1)--O -0.580342 1.123467 19 (T2)--O -0.579323 1.322475 20 (T2)--O -0.579323 1.322475 21 (T2)--O -0.579323 1.322475 22 (A1)--V -0.133070 1.098025 23 (A1)--V -0.068666 1.893786 24 (T2)--V -0.066635 1.237442 25 (T2)--V -0.066635 1.237442 26 (T2)--V -0.066635 1.237442 27 (T2)--V -0.026340 1.422859 28 (T2)--V -0.026340 1.422859 29 (T2)--V -0.026340 1.422859 30 (E)--V -0.011629 0.925495 31 (E)--V -0.011629 0.925495 32 (T2)--V -0.004293 1.250463 33 (T2)--V -0.004293 1.250463 34 (T2)--V -0.004293 1.250463 35 (T1)--V 0.038860 1.082432 36 (T1)--V 0.038860 1.082432 37 (T1)--V 0.038860 1.082432 38 (T2)--V 0.291594 1.860500 39 (T2)--V 0.291594 1.860500 40 (T2)--V 0.291594 1.860500 41 (E)--V 0.296751 1.612342 42 (E)--V 0.296751 1.612342 43 (A1)--V 0.371218 2.561772 44 (T2)--V 0.448401 1.799623 45 (T2)--V 0.448401 1.799623 46 (T2)--V 0.448401 1.799623 47 (T2)--V 0.548191 2.690257 48 (T2)--V 0.548191 2.690257 49 (T2)--V 0.548191 2.690257 50 (T1)--V 0.624793 2.184502 51 (T1)--V 0.624793 2.184502 52 (T1)--V 0.624793 2.184502 53 (T1)--V 0.678510 2.039024 54 (T1)--V 0.678510 2.039024 55 (T1)--V 0.678510 2.039024 56 (A1)--V 0.679558 2.464600 57 (A1)--V 0.729941 2.008880 58 (T2)--V 0.731144 2.542633 59 (T2)--V 0.731144 2.542633 60 (T2)--V 0.731144 2.542633 61 (E)--V 0.738240 2.409667 62 (E)--V 0.738240 2.409667 63 (T2)--V 0.779137 2.514939 64 (T2)--V 0.779137 2.514939 65 (T2)--V 0.779137 2.514939 66 (E)--V 1.035908 2.366760 67 (E)--V 1.035908 2.366760 68 (T2)--V 1.274885 2.475786 69 (T2)--V 1.274885 2.475786 70 (T2)--V 1.274885 2.475786 71 (T1)--V 1.302836 2.559888 72 (T1)--V 1.302836 2.559888 73 (T1)--V 1.302836 2.559888 74 (A1)--V 1.588062 3.270593 75 (T2)--V 1.618705 3.118568 76 (T2)--V 1.618705 3.118568 77 (T2)--V 1.618705 3.118568 78 (E)--V 1.639023 2.948455 79 (E)--V 1.639023 2.948455 80 (T2)--V 1.692644 3.372248 81 (T2)--V 1.692644 3.372248 82 (T2)--V 1.692644 3.372248 83 (T1)--V 1.822240 2.892489 84 (T1)--V 1.822240 2.892489 85 (T1)--V 1.822240 2.892489 86 (A2)--V 1.836580 2.834225 87 (T2)--V 1.868442 3.234561 88 (T2)--V 1.868442 3.234561 89 (T2)--V 1.868442 3.234561 90 (A1)--V 1.905957 3.698391 91 (T1)--V 1.913139 3.202409 92 (T1)--V 1.913139 3.202409 93 (T1)--V 1.913139 3.202409 94 (E)--V 1.923531 3.138709 95 (E)--V 1.923531 3.138709 96 (T2)--V 2.104976 3.465434 97 (T2)--V 2.104976 3.465434 98 (T2)--V 2.104976 3.465434 99 (T1)--V 2.218195 3.347285 100 (T1)--V 2.218195 3.347285 101 (T1)--V 2.218195 3.347285 102 (E)--V 2.407149 3.679563 103 (E)--V 2.407149 3.679563 104 (T2)--V 2.441375 3.627622 105 (T2)--V 2.441375 3.627622 106 (T2)--V 2.441375 3.627622 107 (A1)--V 2.472244 3.568504 108 (T2)--V 2.478307 3.769270 109 (T2)--V 2.478307 3.769270 110 (T2)--V 2.478307 3.769270 111 (T1)--V 2.664011 3.788363 112 (T1)--V 2.664011 3.788363 113 (T1)--V 2.664011 3.788363 114 (E)--V 2.712539 4.020384 115 (E)--V 2.712539 4.020384 116 (T2)--V 2.752603 4.201495 117 (T2)--V 2.752603 4.201495 118 (T2)--V 2.752603 4.201495 119 (A1)--V 2.959740 4.909427 120 (T2)--V 3.037541 4.951184 121 (T2)--V 3.037541 4.951184 122 (T2)--V 3.037541 4.951184 123 (T1)--V 3.205185 5.056456 124 (T1)--V 3.205185 5.056456 125 (T1)--V 3.205185 5.056456 126 (T2)--V 3.233187 5.098854 127 (T2)--V 3.233187 5.098854 128 (T2)--V 3.233187 5.098854 129 (E)--V 3.324372 5.146950 130 (E)--V 3.324372 5.146950 131 (A1)--V 3.962952 10.540633 132 (A1)--V 4.311207 10.095559 133 (T2)--V 4.331678 10.115365 134 (T2)--V 4.331678 10.115365 135 (T2)--V 4.331678 10.115365 Total kinetic energy from orbitals= 2.120104771177D+02 Exact polarizability: 47.621 0.000 47.621 0.000 0.000 47.621 Approx polarizability: 63.547 0.000 63.547 0.000 0.000 63.547 ******************************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: n(ch3)4+ opt+freq Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29169 2 C 1 S Val( 2S) 1.11523 -0.47642 3 C 1 S Ryd( 3S) 0.00132 1.10831 4 C 1 S Ryd( 4S) 0.00001 4.13161 5 C 1 px Val( 2p) 1.11808 -0.28837 6 C 1 px Ryd( 3p) 0.00313 0.48239 7 C 1 py Val( 2p) 1.11808 -0.28837 8 C 1 py Ryd( 3p) 0.00313 0.48239 9 C 1 pz Val( 2p) 1.11808 -0.28837 10 C 1 pz Ryd( 3p) 0.00313 0.48239 11 C 1 dxy Ryd( 3d) 0.00114 2.26500 12 C 1 dxz Ryd( 3d) 0.00114 2.26500 13 C 1 dyz Ryd( 3d) 0.00114 2.26500 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85417 15 C 1 dz2 Ryd( 3d) 0.00017 1.85417 16 H 2 S Val( 1S) 0.72992 -0.09194 17 H 2 S Ryd( 2S) 0.00050 0.47457 18 H 2 px Ryd( 2p) 0.00012 2.35336 19 H 2 py Ryd( 2p) 0.00019 2.37452 20 H 2 pz Ryd( 2p) 0.00019 2.37452 21 H 3 S Val( 1S) 0.72992 -0.09194 22 H 3 S Ryd( 2S) 0.00050 0.47457 23 H 3 px Ryd( 2p) 0.00019 2.37452 24 H 3 py Ryd( 2p) 0.00012 2.35336 25 H 3 pz Ryd( 2p) 0.00019 2.37452 26 H 4 S Val( 1S) 0.72992 -0.09194 27 H 4 S Ryd( 2S) 0.00050 0.47457 28 H 4 px Ryd( 2p) 0.00019 2.37452 29 H 4 py Ryd( 2p) 0.00019 2.37452 30 H 4 pz Ryd( 2p) 0.00012 2.35336 31 C 5 S Cor( 1S) 1.99947 -10.29169 32 C 5 S Val( 2S) 1.11523 -0.47642 33 C 5 S Ryd( 3S) 0.00132 1.10831 34 C 5 S Ryd( 4S) 0.00001 4.13161 35 C 5 px Val( 2p) 1.11808 -0.28837 36 C 5 px Ryd( 3p) 0.00313 0.48239 37 C 5 py Val( 2p) 1.11808 -0.28837 38 C 5 py Ryd( 3p) 0.00313 0.48239 39 C 5 pz Val( 2p) 1.11808 -0.28837 40 C 5 pz Ryd( 3p) 0.00313 0.48239 41 C 5 dxy Ryd( 3d) 0.00114 2.26500 42 C 5 dxz Ryd( 3d) 0.00114 2.26500 43 C 5 dyz Ryd( 3d) 0.00114 2.26500 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85417 45 C 5 dz2 Ryd( 3d) 0.00017 1.85417 46 H 6 S Val( 1S) 0.72992 -0.09194 47 H 6 S Ryd( 2S) 0.00050 0.47457 48 H 6 px Ryd( 2p) 0.00019 2.37452 49 H 6 py Ryd( 2p) 0.00012 2.35336 50 H 6 pz Ryd( 2p) 0.00019 2.37452 51 H 7 S Val( 1S) 0.72992 -0.09194 52 H 7 S Ryd( 2S) 0.00050 0.47457 53 H 7 px Ryd( 2p) 0.00019 2.37452 54 H 7 py Ryd( 2p) 0.00019 2.37452 55 H 7 pz Ryd( 2p) 0.00012 2.35336 56 H 8 S Val( 1S) 0.72992 -0.09194 57 H 8 S Ryd( 2S) 0.00050 0.47457 58 H 8 px Ryd( 2p) 0.00012 2.35336 59 H 8 py Ryd( 2p) 0.00019 2.37452 60 H 8 pz Ryd( 2p) 0.00019 2.37452 61 C 9 S Cor( 1S) 1.99947 -10.29169 62 C 9 S Val( 2S) 1.11523 -0.47642 63 C 9 S Ryd( 3S) 0.00132 1.10831 64 C 9 S Ryd( 4S) 0.00001 4.13161 65 C 9 px Val( 2p) 1.11808 -0.28837 66 C 9 px Ryd( 3p) 0.00313 0.48239 67 C 9 py Val( 2p) 1.11808 -0.28837 68 C 9 py Ryd( 3p) 0.00313 0.48239 69 C 9 pz Val( 2p) 1.11808 -0.28837 70 C 9 pz Ryd( 3p) 0.00313 0.48239 71 C 9 dxy Ryd( 3d) 0.00114 2.26500 72 C 9 dxz Ryd( 3d) 0.00114 2.26500 73 C 9 dyz Ryd( 3d) 0.00114 2.26500 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85417 75 C 9 dz2 Ryd( 3d) 0.00017 1.85417 76 H 10 S Val( 1S) 0.72992 -0.09194 77 H 10 S Ryd( 2S) 0.00050 0.47457 78 H 10 px Ryd( 2p) 0.00012 2.35336 79 H 10 py Ryd( 2p) 0.00019 2.37452 80 H 10 pz Ryd( 2p) 0.00019 2.37452 81 H 11 S Val( 1S) 0.72992 -0.09194 82 H 11 S Ryd( 2S) 0.00050 0.47457 83 H 11 px Ryd( 2p) 0.00019 2.37452 84 H 11 py Ryd( 2p) 0.00012 2.35336 85 H 11 pz Ryd( 2p) 0.00019 2.37452 86 H 12 S Val( 1S) 0.72992 -0.09194 87 H 12 S Ryd( 2S) 0.00050 0.47457 88 H 12 px Ryd( 2p) 0.00019 2.37452 89 H 12 py Ryd( 2p) 0.00019 2.37452 90 H 12 pz Ryd( 2p) 0.00012 2.35336 91 C 13 S Cor( 1S) 1.99947 -10.29169 92 C 13 S Val( 2S) 1.11523 -0.47642 93 C 13 S Ryd( 3S) 0.00132 1.10831 94 C 13 S Ryd( 4S) 0.00001 4.13161 95 C 13 px Val( 2p) 1.11808 -0.28837 96 C 13 px Ryd( 3p) 0.00313 0.48239 97 C 13 py Val( 2p) 1.11808 -0.28837 98 C 13 py Ryd( 3p) 0.00313 0.48239 99 C 13 pz Val( 2p) 1.11808 -0.28837 100 C 13 pz Ryd( 3p) 0.00313 0.48239 101 C 13 dxy Ryd( 3d) 0.00114 2.26500 102 C 13 dxz Ryd( 3d) 0.00114 2.26500 103 C 13 dyz Ryd( 3d) 0.00114 2.26500 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85417 105 C 13 dz2 Ryd( 3d) 0.00017 1.85417 106 H 14 S Val( 1S) 0.72992 -0.09194 107 H 14 S Ryd( 2S) 0.00050 0.47457 108 H 14 px Ryd( 2p) 0.00019 2.37452 109 H 14 py Ryd( 2p) 0.00012 2.35336 110 H 14 pz Ryd( 2p) 0.00019 2.37452 111 H 15 S Val( 1S) 0.72992 -0.09194 112 H 15 S Ryd( 2S) 0.00050 0.47457 113 H 15 px Ryd( 2p) 0.00019 2.37452 114 H 15 py Ryd( 2p) 0.00019 2.37452 115 H 15 pz Ryd( 2p) 0.00012 2.35336 116 H 16 S Val( 1S) 0.72992 -0.09194 117 H 16 S Ryd( 2S) 0.00050 0.47457 118 H 16 px Ryd( 2p) 0.00012 2.35336 119 H 16 py Ryd( 2p) 0.00019 2.37452 120 H 16 pz Ryd( 2p) 0.00019 2.37452 121 N 17 S Cor( 1S) 1.99950 -14.47976 122 N 17 S Val( 2S) 1.25388 -0.81914 123 N 17 S Ryd( 3S) 0.00062 1.57245 124 N 17 S Ryd( 4S) 0.00000 3.84420 125 N 17 px Val( 2p) 1.34530 -0.49707 126 N 17 px Ryd( 3p) 0.00024 0.77513 127 N 17 py Val( 2p) 1.34530 -0.49707 128 N 17 py Ryd( 3p) 0.00024 0.77513 129 N 17 pz Val( 2p) 1.34530 -0.49707 130 N 17 pz Ryd( 3p) 0.00024 0.77513 131 N 17 dxy Ryd( 3d) 0.00106 2.14118 132 N 17 dxz Ryd( 3d) 0.00106 2.14118 133 N 17 dyz Ryd( 3d) 0.00106 2.14118 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71269 135 N 17 dz2 Ryd( 3d) 0.00070 1.71269 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48343 1.99947 4.46947 0.01449 6.48343 H 2 0.26908 0.00000 0.72992 0.00100 0.73092 H 3 0.26908 0.00000 0.72992 0.00100 0.73092 H 4 0.26908 0.00000 0.72992 0.00100 0.73092 C 5 -0.48343 1.99947 4.46947 0.01449 6.48343 H 6 0.26908 0.00000 0.72992 0.00100 0.73092 H 7 0.26908 0.00000 0.72992 0.00100 0.73092 H 8 0.26908 0.00000 0.72992 0.00100 0.73092 C 9 -0.48343 1.99947 4.46947 0.01449 6.48343 H 10 0.26908 0.00000 0.72992 0.00100 0.73092 H 11 0.26908 0.00000 0.72992 0.00100 0.73092 H 12 0.26908 0.00000 0.72992 0.00100 0.73092 C 13 -0.48343 1.99947 4.46947 0.01449 6.48343 H 14 0.26908 0.00000 0.72992 0.00100 0.73092 H 15 0.26908 0.00000 0.72992 0.00100 0.73092 H 16 0.26908 0.00000 0.72992 0.00100 0.73092 N 17 -0.29519 1.99950 5.28979 0.00591 7.29519 ======================================================================= * Total * 1.00000 9.99736 31.92674 0.07590 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92674 ( 99.7711% of 32) Natural Minimal Basis 41.92410 ( 99.8193% of 42) Natural Rydberg Basis 0.07590 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82968 0.17032 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83233 ( 99.476% of 32) ================== ============================ Total Lewis 41.82968 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12713 ( 0.303% of 42) Rydberg non-Lewis 0.04320 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17032 ( 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 -0.5152 0.0246 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 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 0.4843 0.0069 -0.5152 0.0246 0.4843 0.0069 -0.0141 0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -0.0146 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 0.4843 0.0069 0.4843 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 4. (1.98453) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 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 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 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 0.4843 0.0069 -0.5152 0.0246 -0.4843 -0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 0.0146 6. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 0.4843 0.0069 0.5152 -0.0246 -0.0104 -0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0146 -0.0101 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 0.4843 0.0069 -0.4843 -0.0069 0.0141 -0.0141 0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 0.0146 8. (1.98453) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 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 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 0.4843 0.0069 -0.4843 -0.0069 0.0141 -0.0141 -0.0104 0.0035 -0.0020 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 -0.0146 0.0146 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 0.4843 0.0069 0.5152 -0.0246 0.4843 0.0069 -0.0141 -0.0104 -0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 -0.0146 11. (1.99118) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4843 0.0069 -0.4843 -0.0069 -0.5152 0.0246 0.0104 0.0141 -0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 0.0101 12. (1.98453) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 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 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 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 0.4843 0.0069 0.5152 -0.0246 -0.4843 -0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 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 0.4843 0.0069 -0.4843 -0.0069 0.5152 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 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 0.5152 -0.0246 0.4843 0.0069 0.4843 0.0069 -0.0141 -0.0141 -0.0104 -0.0035 0.0020 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 16. (1.98453) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 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 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0002 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 -0.0002 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 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 -0.0002 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 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 -0.1755 0.1956 -0.0030 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 -0.0977 -0.0030 -0.1956 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 -0.0253 0.3507 -0.0253 0.3507 -0.0253 0.3507 0.0760 0.0760 0.0760 0.0000 0.0000 25. (0.00027) RY*( 4) C 1 s( 36.89%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 0.0195 -0.4485 0.0195 -0.4485 0.0940 0.0940 0.0940 0.0000 0.0000 26. (0.00001) RY*( 5) C 1 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.37%)d50.70( 93.78%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.23( 4.30%)d48.56( 93.77%) 29. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 30. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 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 -0.0202 0.0294 0.0294 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 0.0294 -0.0202 0.0294 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( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 0.0294 -0.0202 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 0.0000 0.0000 -0.0156 -0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 -0.1755 -0.1956 0.0030 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 0.0087 0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 0.0977 -0.0030 -0.1956 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 0.0253 -0.3507 0.0253 -0.3507 -0.0253 0.3507 0.0760 -0.0760 -0.0760 0.0000 0.0000 47. (0.00027) RY*( 4) C 5 s( 36.89%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 -0.0195 0.4485 0.0195 -0.4485 0.0940 -0.0940 -0.0940 0.0000 0.0000 48. (0.00001) RY*( 5) C 5 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.70( 93.78%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.23( 4.30%)d48.56( 93.77%) 51. (0.00001) RY*( 8) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 52. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 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 -0.0294 0.0202 0.0294 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( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 -0.0294 -0.0202 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( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0202 -0.0294 0.0294 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 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 -0.0003 -0.0120 -0.0031 0.1724 0.1755 0.1956 -0.0030 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.3770 0.0092 0.3978 0.0179 0.7748 0.2009 0.1031 -0.0977 0.0030 0.1956 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 0.0253 -0.3507 -0.0253 0.3507 0.0253 -0.3507 -0.0760 0.0760 -0.0760 0.0000 0.0000 69. (0.00027) RY*( 4) C 9 s( 36.89%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0195 0.4485 0.0195 -0.4485 -0.0195 0.4485 -0.0940 0.0940 -0.0940 0.0000 0.0000 70. (0.00001) RY*( 5) C 9 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.37%)d50.70( 93.78%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.23( 4.30%)d48.56( 93.77%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 74. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 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 0.0202 0.0294 -0.0294 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 -0.0294 -0.0202 -0.0294 81. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0294 0.0294 0.0202 85. (0.00006) 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 0.0000 0.0000 0.0156 0.6770 0.0153 0.6650 0.0003 0.0120 0.0031 0.1724 0.1755 -0.1956 0.0030 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.3770 -0.0092 -0.3978 0.0179 0.7748 0.2009 -0.1031 0.0977 0.0030 0.1956 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 -0.0253 0.3507 0.0253 -0.3507 0.0253 -0.3507 -0.0760 -0.0760 0.0760 0.0000 0.0000 91. (0.00027) RY*( 4) C 13 s( 36.89%)p 1.64( 60.46%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0195 -0.4485 -0.0195 0.4485 -0.0195 0.4485 -0.0940 -0.0940 0.0940 0.0000 0.0000 92. (0.00001) RY*( 5) C 13 s( 1.86%)p 2.34( 4.35%)d50.44( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.37%)d50.70( 93.78%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.23( 4.30%)d48.56( 93.77%) 95. (0.00001) RY*( 8) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 96. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 3.59%)d26.89( 96.41%) 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 0.0294 0.0202 -0.0294 99. (0.00006) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0294 -0.0294 0.0202 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 -0.0202 -0.0294 -0.0294 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 112. (0.00062) RY*( 3) N 17 s(100.00%) 0.0000 0.0014 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 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.69%)d16.56( 94.31%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9711 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.69%)d16.56( 94.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2378 0.9711 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.69%)d16.56( 94.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2378 0.0000 0.0000 0.0000 0.9711 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.35%)d 0.06( 5.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9713 0.2377 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.35%)d 0.06( 5.65%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2377 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.35%)d 0.06( 5.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9713 0.0000 0.0000 0.0000 0.2377 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00458) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5152 -0.0246 -0.4843 -0.0069 -0.4843 -0.0069 0.0141 0.0141 -0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 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 -0.4843 -0.0069 0.5152 -0.0246 -0.4843 -0.0069 0.0141 -0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 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 -0.4843 -0.0069 -0.4843 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5129 -0.0218 -0.5129 -0.0218 -0.5129 -0.0218 0.0234 0.0234 0.0234 0.0000 0.0000 ( 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 0.4999 -0.0001 0.4999 -0.0001 0.4999 -0.0001 0.0103 0.0103 0.0103 0.0000 0.0000 124. (0.00458) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 0.5152 -0.0246 0.4843 0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 -0.0146 125. (0.00458) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 -0.4843 -0.0069 -0.5152 0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0146 0.0101 126. (0.00458) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -0.0246 -0.4843 -0.0069 0.4843 0.0069 -0.0141 0.0141 -0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 -0.0146 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.5129 0.0218 0.5129 0.0218 -0.5129 -0.0218 0.0234 -0.0234 -0.0234 0.0000 0.0000 ( 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 -0.4999 0.0001 -0.4999 0.0001 0.4999 -0.0001 0.0103 -0.0103 -0.0103 0.0000 0.0000 128. (0.00458) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 0.0246 -0.4843 -0.0069 0.4843 0.0069 -0.0141 0.0141 0.0104 -0.0035 0.0020 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 0.0146 -0.0146 129. (0.00458) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 -0.5152 0.0246 -0.4843 -0.0069 0.0141 0.0104 0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 0.0146 130. (0.00458) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -0.0069 0.4843 0.0069 0.5152 -0.0246 -0.0104 -0.0141 0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 -0.0101 131. (0.01803) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 0.5129 0.0218 -0.5129 -0.0218 0.5129 0.0218 -0.0234 0.0234 -0.0234 0.0000 0.0000 ( 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 -0.4999 0.0001 0.4999 -0.0001 -0.4999 0.0001 -0.0103 0.0103 -0.0103 0.0000 0.0000 132. (0.00458) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -0.0069 -0.5152 0.0246 0.4843 0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -0.0146 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 -0.4843 -0.0069 0.4843 0.0069 -0.5152 0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 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 -0.5152 0.0246 -0.4843 -0.0069 -0.4843 -0.0069 0.0141 0.0141 0.0104 0.0035 -0.0020 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5129 -0.0218 0.5129 0.0218 0.5129 0.0218 -0.0234 -0.0234 0.0234 0.0000 0.0000 ( 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 0.4999 -0.0001 -0.4999 0.0001 -0.4999 0.0001 -0.0103 -0.0103 0.0103 0.0000 0.0000 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 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 45. RY*( 2) C 5 1.28 1.60 0.040 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.94 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.98 1.60 0.035 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 /134. BD*( 1) C 13 - H 16 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 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 23. RY*( 2) C 1 1.28 1.60 0.040 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 0.98 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.94 1.60 0.035 8. BD ( 1) C 5 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /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 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /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 0.94 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.98 1.60 0.035 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 1.28 1.60 0.040 12. BD ( 1) C 9 - N 17 /121. BD*( 1) C 1 - H 3 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 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.98 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.94 1.60 0.035 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.28 1.60 0.040 16. BD ( 1) C 13 - N 17 /120. BD*( 1) C 1 - H 2 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 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 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 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71140 135(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71140 131(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71140 127(v) 4. BD ( 1) C 1 - N 17 1.98453 -0.90681 45(v),125(v),129(v),134(v) 88(v),66(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71140 135(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71140 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71140 131(v) 8. BD ( 1) C 5 - N 17 1.98453 -0.90681 23(v),122(v),128(v),132(v) 66(v),88(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71140 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71140 123(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71140 135(v) 12. BD ( 1) C 9 - N 17 1.98453 -0.90681 89(v),121(v),126(v),133(v) 44(v),22(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71140 127(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71140 131(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71140 123(v) 16. BD ( 1) C 13 - N 17 1.98453 -0.90681 67(v),120(v),124(v),130(v) 22(v),44(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29155 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29155 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29155 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29155 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47990 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69099 23. RY*( 2) C 1 0.00304 0.69099 24. RY*( 3) C 1 0.00145 0.91437 25. RY*( 4) C 1 0.00027 0.83210 26. RY*( 5) C 1 0.00001 2.16121 27. RY*( 6) C 1 0.00001 2.16112 28. RY*( 7) C 1 0.00001 2.15984 29. RY*( 8) C 1 0.00001 1.83147 30. RY*( 9) C 1 0.00001 1.83145 31. RY*( 10) C 1 0.00000 3.88493 32. RY*( 1) H 2 0.00050 0.46985 33. RY*( 2) H 2 0.00006 2.17026 34. RY*( 3) H 2 0.00005 2.15978 35. RY*( 4) H 2 0.00000 2.77204 36. RY*( 1) H 3 0.00050 0.46985 37. RY*( 2) H 3 0.00006 2.17026 38. RY*( 3) H 3 0.00005 2.15978 39. RY*( 4) H 3 0.00000 2.77204 40. RY*( 1) H 4 0.00050 0.46985 41. RY*( 2) H 4 0.00006 2.17026 42. RY*( 3) H 4 0.00005 2.15978 43. RY*( 4) H 4 0.00000 2.77204 44. RY*( 1) C 5 0.00304 0.69099 45. RY*( 2) C 5 0.00304 0.69099 46. RY*( 3) C 5 0.00145 0.91437 47. RY*( 4) C 5 0.00027 0.83210 48. RY*( 5) C 5 0.00001 2.16121 49. RY*( 6) C 5 0.00001 2.16112 50. RY*( 7) C 5 0.00001 2.15984 51. RY*( 8) C 5 0.00001 1.83147 52. RY*( 9) C 5 0.00001 1.83145 53. RY*( 10) C 5 0.00000 3.88493 54. RY*( 1) H 6 0.00050 0.46985 55. RY*( 2) H 6 0.00006 2.17026 56. RY*( 3) H 6 0.00005 2.15978 57. RY*( 4) H 6 0.00000 2.77204 58. RY*( 1) H 7 0.00050 0.46985 59. RY*( 2) H 7 0.00006 2.17026 60. RY*( 3) H 7 0.00005 2.15978 61. RY*( 4) H 7 0.00000 2.77204 62. RY*( 1) H 8 0.00050 0.46985 63. RY*( 2) H 8 0.00006 2.17026 64. RY*( 3) H 8 0.00005 2.15978 65. RY*( 4) H 8 0.00000 2.77204 66. RY*( 1) C 9 0.00304 0.69099 67. RY*( 2) C 9 0.00304 0.69099 68. RY*( 3) C 9 0.00145 0.91437 69. RY*( 4) C 9 0.00027 0.83210 70. RY*( 5) C 9 0.00001 2.16121 71. RY*( 6) C 9 0.00001 2.16112 72. RY*( 7) C 9 0.00001 2.15984 73. RY*( 8) C 9 0.00001 1.83147 74. RY*( 9) C 9 0.00001 1.83145 75. RY*( 10) C 9 0.00000 3.88493 76. RY*( 1) H 10 0.00050 0.46985 77. RY*( 2) H 10 0.00006 2.17026 78. RY*( 3) H 10 0.00005 2.15978 79. RY*( 4) H 10 0.00000 2.77204 80. RY*( 1) H 11 0.00050 0.46985 81. RY*( 2) H 11 0.00006 2.17026 82. RY*( 3) H 11 0.00005 2.15978 83. RY*( 4) H 11 0.00000 2.77204 84. RY*( 1) H 12 0.00050 0.46985 85. RY*( 2) H 12 0.00006 2.17026 86. RY*( 3) H 12 0.00005 2.15978 87. RY*( 4) H 12 0.00000 2.77204 88. RY*( 1) C 13 0.00304 0.69099 89. RY*( 2) C 13 0.00304 0.69099 90. RY*( 3) C 13 0.00145 0.91437 91. RY*( 4) C 13 0.00027 0.83210 92. RY*( 5) C 13 0.00001 2.16121 93. RY*( 6) C 13 0.00001 2.16112 94. RY*( 7) C 13 0.00001 2.15984 95. RY*( 8) C 13 0.00001 1.83147 96. RY*( 9) C 13 0.00001 1.83145 97. RY*( 10) C 13 0.00000 3.88493 98. RY*( 1) H 14 0.00050 0.46985 99. RY*( 2) H 14 0.00006 2.17026 100. RY*( 3) H 14 0.00005 2.15978 101. RY*( 4) H 14 0.00000 2.77204 102. RY*( 1) H 15 0.00050 0.46985 103. RY*( 2) H 15 0.00006 2.17026 104. RY*( 3) H 15 0.00005 2.15978 105. RY*( 4) H 15 0.00000 2.77204 106. RY*( 1) H 16 0.00050 0.46985 107. RY*( 2) H 16 0.00006 2.17026 108. RY*( 3) H 16 0.00005 2.15978 109. RY*( 4) H 16 0.00000 2.77204 110. RY*( 1) N 17 0.00070 1.71269 111. RY*( 2) N 17 0.00070 1.71269 112. RY*( 3) N 17 0.00062 1.57215 113. RY*( 4) N 17 0.00058 2.12465 114. RY*( 5) N 17 0.00058 2.12465 115. RY*( 6) N 17 0.00058 2.12465 116. RY*( 7) N 17 0.00022 0.78939 117. RY*( 8) N 17 0.00022 0.78939 118. RY*( 9) N 17 0.00022 0.78939 119. RY*( 10) N 17 0.00000 3.84421 120. BD*( 1) C 1 - H 2 0.00458 0.27778 121. BD*( 1) C 1 - H 3 0.00458 0.27778 122. BD*( 1) C 1 - H 4 0.00458 0.27778 123. BD*( 1) C 1 - N 17 0.01803 0.06146 124. BD*( 1) C 5 - H 6 0.00458 0.27778 125. BD*( 1) C 5 - H 7 0.00458 0.27778 126. BD*( 1) C 5 - H 8 0.00458 0.27778 127. BD*( 1) C 5 - N 17 0.01803 0.06146 128. BD*( 1) C 9 - H 10 0.00458 0.27778 129. BD*( 1) C 9 - H 11 0.00458 0.27778 130. BD*( 1) C 9 - H 12 0.00458 0.27778 131. BD*( 1) C 9 - N 17 0.01803 0.06146 132. BD*( 1) C 13 - H 14 0.00458 0.27778 133. BD*( 1) C 13 - H 15 0.00458 0.27778 134. BD*( 1) C 13 - H 16 0.00458 0.27778 135. BD*( 1) C 13 - N 17 0.01803 0.06146 ------------------------------- Total Lewis 41.82968 ( 99.5945%) Valence non-Lewis 0.12713 ( 0.3027%) Rydberg non-Lewis 0.04320 ( 0.1028%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0003 0.0008 0.0009 35.3754 35.3754 35.3754 Low frequencies --- 217.4063 316.4789 316.4789 Diagonal vibrational polarizability: 1.3869447 1.3869448 1.3869448 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 T1 T1 Frequencies -- 217.4063 316.4008 316.4008 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0281 0.0609 0.0609 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.02 -0.02 0.02 0.00 2 1 0.00 -0.20 0.20 -0.03 -0.22 0.22 -0.03 0.21 -0.21 3 1 0.20 0.00 -0.20 0.19 0.00 -0.19 -0.21 0.03 0.21 4 1 -0.20 0.20 0.00 -0.22 0.22 0.03 0.18 -0.18 0.00 5 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.02 -0.02 0.00 6 1 -0.20 0.00 -0.20 0.18 0.00 0.18 0.22 -0.03 0.21 7 1 0.20 -0.20 0.00 -0.21 0.21 -0.03 -0.19 0.18 0.00 8 1 0.00 0.20 0.20 -0.03 -0.21 -0.21 0.03 -0.22 -0.22 9 6 0.00 0.00 0.00 0.02 0.00 -0.02 -0.02 -0.02 0.00 10 1 0.00 -0.20 -0.20 0.03 -0.21 -0.21 -0.03 -0.22 -0.22 11 1 -0.20 0.00 0.20 -0.18 0.00 0.18 -0.22 -0.03 0.22 12 1 0.20 0.20 0.00 0.21 0.21 -0.03 0.19 0.19 0.00 13 6 0.00 0.00 0.00 0.02 0.00 0.02 0.02 0.02 0.00 14 1 0.20 0.00 0.20 -0.19 0.00 -0.19 0.21 0.03 0.21 15 1 -0.20 -0.20 0.00 0.22 0.22 0.03 -0.18 -0.18 0.00 16 1 0.00 0.20 -0.20 0.03 -0.22 0.22 0.03 0.21 -0.21 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 316.4008 363.4172 363.4172 Red. masses -- 1.0333 2.3580 2.3580 Frc consts -- 0.0609 0.1835 0.1835 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.00 -0.12 0.12 0.14 -0.07 -0.07 2 1 0.00 0.18 -0.18 0.00 -0.17 0.17 0.30 0.01 0.01 3 1 -0.21 -0.03 0.21 -0.09 -0.26 0.08 0.14 -0.15 -0.15 4 1 0.21 -0.21 0.03 0.09 -0.08 0.26 0.14 -0.15 -0.15 5 6 0.00 -0.02 -0.02 0.00 0.12 0.12 -0.14 0.07 -0.07 6 1 -0.21 -0.03 -0.22 0.09 0.26 0.08 -0.14 0.15 -0.15 7 1 0.21 -0.22 -0.03 -0.09 0.08 0.26 -0.14 0.15 -0.15 8 1 0.00 0.18 0.18 0.00 0.17 0.17 -0.30 -0.01 0.01 9 6 0.00 0.02 0.02 0.00 -0.12 -0.12 -0.14 -0.07 0.07 10 1 0.00 -0.18 -0.18 0.00 -0.17 -0.17 -0.30 0.01 -0.01 11 1 -0.21 0.03 0.21 0.09 -0.26 -0.08 -0.14 -0.15 0.15 12 1 0.21 0.21 0.03 -0.09 -0.08 -0.26 -0.14 -0.15 0.15 13 6 0.00 0.02 -0.02 0.00 0.12 -0.12 0.14 0.07 0.07 14 1 -0.21 0.03 -0.22 -0.09 0.26 -0.08 0.14 0.15 0.15 15 1 0.21 0.22 -0.03 0.09 0.08 -0.26 0.14 0.15 0.15 16 1 0.00 -0.18 0.18 0.00 0.17 -0.17 0.30 -0.01 -0.01 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 457.6762 457.6762 457.6762 Red. masses -- 2.3737 2.3737 2.3737 Frc consts -- 0.2929 0.2929 0.2929 IR Inten -- 0.2638 0.2638 0.2638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.09 0.02 0.09 -0.05 0.10 -0.01 -0.12 -0.12 2 1 -0.26 -0.20 -0.01 0.18 -0.07 0.21 0.17 -0.03 -0.03 3 1 -0.21 -0.13 0.06 -0.03 -0.28 -0.01 0.00 -0.19 -0.21 4 1 -0.05 0.03 0.21 0.21 -0.05 0.21 0.00 -0.20 -0.20 5 6 0.09 0.13 0.02 0.13 -0.01 -0.09 0.02 -0.09 0.13 6 1 0.20 0.26 0.00 0.05 -0.20 0.02 0.05 -0.14 0.21 7 1 -0.03 0.04 0.22 0.21 -0.05 -0.13 0.00 -0.20 0.25 8 1 0.13 0.21 0.06 0.26 0.01 -0.20 0.21 0.02 0.04 9 6 -0.09 0.10 0.05 -0.13 0.01 -0.12 0.02 0.12 -0.09 10 1 -0.19 0.21 0.07 -0.21 0.01 -0.20 0.22 0.03 0.03 11 1 -0.21 0.21 0.06 -0.04 -0.16 -0.03 0.00 0.25 -0.20 12 1 0.03 -0.02 0.28 -0.20 0.00 -0.18 0.06 0.21 -0.14 13 6 0.12 -0.12 -0.01 -0.08 -0.03 0.12 0.05 0.10 0.10 14 1 0.20 -0.18 0.00 0.04 -0.23 0.04 0.05 0.20 0.21 15 1 0.04 -0.03 0.15 -0.20 0.00 0.26 0.06 0.21 0.19 16 1 0.20 -0.20 -0.01 -0.13 -0.07 0.21 0.27 -0.01 -0.02 17 7 0.02 -0.03 -0.14 -0.02 0.14 -0.03 -0.15 -0.02 -0.02 10 11 12 A1 T2 T2 Frequencies -- 735.6531 942.9486 942.9486 Red. masses -- 4.0393 2.6891 2.6891 Frc consts -- 1.2880 1.4088 1.4088 IR Inten -- 0.0000 21.4291 21.4291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 0.12 0.14 0.14 0.01 -0.03 0.06 2 1 -0.13 -0.15 -0.15 0.14 0.14 0.16 0.01 0.10 -0.07 3 1 -0.15 -0.13 -0.15 0.06 -0.01 0.03 0.23 0.26 0.14 4 1 -0.15 -0.15 -0.13 0.11 0.06 0.05 -0.21 -0.13 -0.25 5 6 0.15 0.15 -0.15 0.02 0.04 -0.09 0.14 0.10 -0.11 6 1 0.15 0.13 -0.15 0.16 0.08 0.00 0.12 0.15 -0.19 7 1 0.15 0.15 -0.13 -0.13 -0.17 0.24 0.08 0.17 -0.11 8 1 0.13 0.15 -0.15 0.23 0.23 -0.12 -0.10 -0.02 0.03 9 6 0.15 -0.15 0.15 0.05 -0.11 0.06 -0.14 0.09 -0.09 10 1 0.13 -0.15 0.15 0.20 -0.12 0.22 0.14 -0.05 0.06 11 1 0.15 -0.13 0.15 -0.11 0.22 -0.14 -0.11 0.16 -0.20 12 1 0.15 -0.15 0.13 0.18 -0.04 0.11 -0.08 0.18 -0.12 13 6 -0.15 0.15 0.15 -0.06 -0.01 -0.02 -0.01 -0.04 0.04 14 1 -0.15 0.13 0.15 -0.01 0.13 0.17 -0.23 0.27 0.16 15 1 -0.15 0.15 0.13 -0.06 0.20 0.18 0.22 -0.12 -0.24 16 1 -0.13 0.15 0.15 0.29 -0.21 -0.19 0.03 0.07 -0.11 17 7 0.00 0.00 0.00 -0.18 -0.09 -0.12 -0.02 -0.18 0.15 13 14 15 T2 T1 T1 Frequencies -- 942.9486 1080.3076 1080.3076 Red. masses -- 2.6891 1.1939 1.1939 Frc consts -- 1.4088 0.8209 0.8209 IR Inten -- 21.4291 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.01 -0.05 0.05 0.00 -0.04 0.00 0.05 2 1 0.27 0.18 0.17 0.25 0.13 0.23 0.21 0.21 0.09 3 1 -0.05 -0.16 -0.20 -0.10 -0.23 -0.23 0.12 0.02 -0.09 4 1 -0.06 -0.20 -0.16 0.10 -0.13 -0.02 -0.12 -0.21 -0.23 5 6 0.03 0.10 -0.03 0.04 -0.05 0.00 -0.05 0.00 -0.05 6 1 -0.15 -0.25 0.16 0.12 0.23 -0.21 0.10 -0.02 0.13 7 1 0.19 0.05 -0.15 -0.12 0.09 0.02 -0.10 -0.23 0.23 8 1 0.18 0.08 -0.21 -0.21 -0.09 0.21 0.25 0.23 -0.13 9 6 0.02 -0.03 0.10 -0.04 -0.05 0.00 0.05 0.00 -0.05 10 1 0.18 -0.21 0.08 0.21 -0.09 0.21 -0.25 0.23 -0.13 11 1 0.19 -0.14 0.05 -0.12 0.23 -0.21 -0.10 -0.02 0.13 12 1 -0.15 0.16 -0.26 0.12 0.09 0.02 0.10 -0.23 0.23 13 6 0.13 -0.14 -0.14 0.05 0.05 0.00 0.04 0.00 0.05 14 1 0.09 -0.05 -0.08 0.10 -0.23 -0.23 -0.12 0.02 -0.09 15 1 0.10 -0.09 -0.06 -0.10 -0.13 -0.02 0.12 -0.21 -0.23 16 1 0.09 -0.11 -0.12 -0.25 0.13 0.23 -0.21 0.21 0.09 17 7 -0.15 0.13 0.13 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1080.3076 1187.7479 1187.7479 Red. masses -- 1.1939 1.3018 1.3018 Frc consts -- 0.8209 1.0820 1.0820 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.05 0.07 -0.03 -0.03 0.00 0.06 -0.06 2 1 0.00 -0.11 0.11 -0.25 -0.19 -0.20 0.00 -0.11 0.11 3 1 -0.22 -0.23 -0.11 0.00 0.12 0.20 -0.23 -0.21 -0.11 4 1 0.22 0.11 0.23 0.00 0.19 0.12 0.23 0.11 0.21 5 6 0.00 0.05 0.05 -0.07 0.03 -0.03 0.00 -0.06 -0.06 6 1 -0.22 -0.23 0.11 0.00 -0.12 0.20 0.23 0.21 -0.11 7 1 0.22 0.11 -0.23 0.00 -0.19 0.12 -0.23 -0.11 0.21 8 1 0.00 -0.11 -0.11 0.25 0.19 -0.20 0.00 0.11 0.11 9 6 0.00 -0.05 -0.05 -0.07 -0.03 0.03 0.00 0.06 0.06 10 1 0.00 0.11 0.11 0.25 -0.19 0.20 0.00 -0.11 -0.11 11 1 -0.22 0.23 -0.11 0.00 0.12 -0.20 0.23 -0.21 0.11 12 1 0.22 -0.11 0.23 0.00 0.19 -0.12 -0.23 0.11 -0.21 13 6 0.00 -0.05 0.05 0.07 0.03 0.03 0.00 -0.06 0.06 14 1 -0.22 0.23 0.11 0.00 -0.12 -0.20 -0.23 0.21 0.11 15 1 0.22 -0.11 -0.23 0.00 -0.19 -0.12 0.23 -0.11 -0.21 16 1 0.00 0.11 -0.11 -0.25 0.19 0.20 0.00 0.11 -0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1305.6185 1305.6185 1305.6185 Red. masses -- 2.0697 2.0697 2.0697 Frc consts -- 2.0787 2.0787 2.0787 IR Inten -- 1.0697 1.0697 1.0697 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.07 0.09 -0.04 -0.05 0.04 0.04 0.04 2 1 -0.02 0.19 -0.22 -0.23 -0.22 -0.19 -0.06 -0.01 -0.02 3 1 0.27 0.22 0.10 -0.10 0.10 0.27 -0.01 -0.05 0.00 4 1 -0.29 -0.05 -0.19 -0.05 0.29 0.14 -0.02 -0.01 -0.06 5 6 0.02 -0.06 0.05 0.07 -0.05 -0.04 0.06 0.05 0.07 6 1 -0.02 0.13 -0.19 0.12 0.16 -0.21 -0.27 -0.12 -0.07 7 1 -0.05 0.18 -0.11 -0.22 0.12 0.08 0.18 0.20 -0.20 8 1 -0.10 -0.11 0.13 -0.17 -0.01 0.25 -0.14 -0.27 -0.06 9 6 -0.01 -0.06 0.05 0.08 -0.03 -0.06 0.06 0.07 0.05 10 1 0.07 -0.09 0.11 -0.19 0.27 -0.03 -0.13 -0.06 -0.27 11 1 0.01 0.13 -0.16 -0.22 0.06 0.15 0.19 -0.20 0.19 12 1 0.05 0.15 -0.10 0.11 -0.24 0.18 -0.26 -0.07 -0.13 13 6 0.00 -0.08 0.07 0.07 -0.02 -0.03 0.07 0.05 0.06 14 1 -0.28 0.21 0.08 -0.01 0.00 -0.08 -0.07 -0.13 -0.27 15 1 0.28 -0.08 -0.20 -0.06 -0.07 0.04 -0.06 -0.27 -0.13 16 1 -0.01 0.21 -0.20 -0.13 0.06 0.09 -0.21 0.20 0.19 17 7 -0.01 0.17 -0.15 -0.18 0.08 0.11 -0.13 -0.12 -0.13 22 23 24 T2 T2 T2 Frequencies -- 1455.8062 1455.8062 1455.8062 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4265 1.4265 1.4265 IR Inten -- 5.9070 5.9070 5.9070 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.04 -0.04 -0.04 0.02 0.03 0.03 2 1 -0.01 0.02 -0.02 0.35 0.17 0.17 -0.22 -0.10 -0.10 3 1 0.02 0.00 0.00 0.17 0.34 0.15 -0.10 -0.24 -0.13 4 1 -0.02 0.00 -0.02 0.17 0.15 0.34 -0.10 -0.13 -0.24 5 6 0.04 0.04 -0.04 0.00 0.00 0.00 0.02 0.03 -0.03 6 1 -0.17 -0.33 0.15 -0.02 -0.01 0.00 -0.10 -0.24 0.13 7 1 -0.17 -0.15 0.33 0.02 0.00 -0.01 -0.10 -0.13 0.24 8 1 -0.34 -0.17 0.17 0.00 -0.02 -0.02 -0.23 -0.10 0.10 9 6 -0.04 0.04 -0.04 0.00 0.01 0.00 0.02 -0.03 0.03 10 1 0.34 -0.16 0.17 0.01 -0.03 -0.01 -0.23 0.10 -0.10 11 1 0.17 -0.33 0.15 0.02 -0.02 0.00 -0.10 0.24 -0.13 12 1 0.17 -0.15 0.33 -0.01 -0.01 0.00 -0.10 0.13 -0.24 13 6 0.00 0.00 0.01 0.04 -0.04 -0.04 0.03 -0.03 -0.03 14 1 -0.02 0.01 0.00 -0.16 0.33 0.14 -0.11 0.25 0.13 15 1 0.02 0.00 -0.02 -0.16 0.14 0.33 -0.11 0.13 0.25 16 1 0.01 0.02 -0.02 -0.34 0.16 0.16 -0.24 0.11 0.11 17 7 0.00 0.03 -0.03 0.00 -0.03 -0.03 0.04 0.00 0.00 25 26 27 T1 T1 T1 Frequencies -- 1489.8097 1489.8097 1489.8097 Red. masses -- 1.0436 1.0436 1.0436 Frc consts -- 1.3647 1.3647 1.3647 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.02 -0.02 0.00 0.02 0.00 -0.02 2 1 0.00 -0.26 0.26 0.11 0.19 -0.10 0.17 -0.03 0.17 3 1 -0.07 0.14 0.19 -0.13 -0.14 0.01 -0.29 -0.03 0.26 4 1 0.07 -0.19 -0.14 -0.21 0.23 0.03 -0.24 0.12 -0.14 5 6 0.00 0.02 0.02 -0.02 0.02 0.00 0.02 0.00 0.02 6 1 -0.07 0.14 -0.19 0.24 0.14 0.12 -0.21 0.03 -0.23 7 1 0.07 -0.18 0.14 0.29 -0.26 -0.03 -0.13 0.01 0.14 8 1 0.00 -0.25 -0.25 -0.17 -0.17 -0.03 0.11 -0.11 -0.20 9 6 0.00 -0.02 -0.02 0.02 0.02 0.00 -0.02 0.00 0.02 10 1 0.00 0.26 0.25 0.17 -0.17 -0.02 -0.11 -0.11 -0.20 11 1 -0.07 -0.14 0.19 -0.24 0.14 0.12 0.21 0.03 -0.23 12 1 0.07 0.19 -0.14 -0.29 -0.26 -0.03 0.13 0.01 0.14 13 6 0.00 -0.02 0.02 -0.02 -0.02 0.00 -0.02 0.00 -0.02 14 1 -0.07 -0.14 -0.19 0.13 -0.14 0.01 0.29 -0.03 0.26 15 1 0.07 0.18 0.14 0.21 0.24 0.03 0.24 0.12 -0.14 16 1 0.00 0.25 -0.25 -0.11 0.20 -0.11 -0.17 -0.03 0.17 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 E E A1 Frequencies -- 1504.1444 1504.1444 1509.3065 Red. masses -- 1.0342 1.0342 1.1745 Frc consts -- 1.3786 1.3786 1.5764 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 -0.02 0.01 0.01 0.04 0.04 0.04 2 1 0.00 -0.25 0.25 -0.17 -0.08 -0.08 -0.24 -0.11 -0.11 3 1 -0.06 0.15 0.19 0.26 0.08 -0.18 -0.11 -0.24 -0.11 4 1 0.06 -0.19 -0.15 0.25 -0.18 0.09 -0.11 -0.11 -0.24 5 6 0.00 -0.02 -0.02 0.02 -0.01 0.01 -0.04 -0.04 0.04 6 1 0.06 -0.15 0.19 -0.26 -0.08 -0.18 0.11 0.24 -0.11 7 1 -0.06 0.19 -0.15 -0.25 0.18 0.09 0.11 0.11 -0.24 8 1 0.00 0.25 0.25 0.17 0.08 -0.08 0.24 0.11 -0.11 9 6 0.00 0.02 0.02 0.02 0.01 -0.01 -0.04 0.04 -0.04 10 1 0.00 -0.25 -0.25 0.17 -0.08 0.08 0.24 -0.11 0.11 11 1 0.06 0.15 -0.19 -0.26 0.08 0.18 0.11 -0.24 0.11 12 1 -0.06 -0.19 0.15 -0.25 -0.18 -0.09 0.11 -0.11 0.24 13 6 0.00 -0.02 0.02 -0.02 -0.01 -0.01 0.04 -0.04 -0.04 14 1 -0.06 -0.15 -0.19 0.26 -0.08 0.18 -0.11 0.24 0.11 15 1 0.06 0.19 0.15 0.25 0.18 -0.09 -0.11 0.11 0.24 16 1 0.00 0.25 -0.25 -0.17 0.08 0.08 -0.24 0.11 0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1534.6059 1534.6059 1534.6059 Red. masses -- 1.0578 1.0578 1.0578 Frc consts -- 1.4677 1.4677 1.4677 IR Inten -- 53.1627 53.1627 53.1627 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.00 -0.02 0.02 0.01 0.00 0.00 2 1 -0.23 -0.10 -0.11 0.00 0.30 -0.29 0.01 0.01 0.01 3 1 0.31 0.11 -0.20 0.05 -0.20 -0.24 0.00 0.00 0.01 4 1 0.31 -0.20 0.12 -0.06 0.24 0.20 0.00 0.01 0.00 5 6 -0.01 0.02 0.00 0.02 0.00 0.00 -0.01 -0.01 -0.02 6 1 0.18 0.19 0.00 -0.18 -0.06 -0.12 0.19 -0.11 0.29 7 1 0.24 -0.27 0.03 -0.18 0.12 0.06 0.10 0.11 -0.22 8 1 -0.15 -0.23 -0.10 0.14 0.07 -0.07 -0.10 0.20 0.29 9 6 -0.01 0.00 0.02 -0.01 0.00 0.00 -0.01 -0.02 -0.01 10 1 -0.15 -0.09 -0.24 -0.13 0.07 -0.06 -0.10 0.29 0.20 11 1 0.24 0.03 -0.27 0.17 -0.06 -0.12 0.10 -0.22 0.11 12 1 0.18 0.00 0.19 0.17 0.12 0.06 0.19 0.29 -0.11 13 6 0.00 -0.01 -0.01 0.00 -0.02 0.02 -0.02 -0.01 -0.01 14 1 0.11 -0.05 0.06 -0.06 -0.20 -0.24 0.29 -0.11 0.19 15 1 0.11 0.07 -0.04 0.05 0.24 0.20 0.29 0.19 -0.11 16 1 -0.08 0.04 0.03 0.00 0.29 -0.30 -0.22 0.10 0.10 17 7 -0.04 0.02 0.02 0.00 -0.04 0.04 -0.03 -0.03 -0.03 34 35 36 T2 T2 T2 Frequencies -- 3088.0566 3088.0566 3088.0566 Red. masses -- 1.0300 1.0300 1.0300 Frc consts -- 5.7873 5.7873 5.7873 IR Inten -- 1.0708 1.0708 1.0708 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.02 0.02 -0.01 -0.01 -0.01 2 1 -0.04 0.04 0.04 0.24 -0.22 -0.22 -0.18 0.17 0.17 3 1 0.04 -0.04 0.04 -0.23 0.24 -0.23 0.16 -0.18 0.16 4 1 0.04 0.04 -0.04 -0.23 -0.23 0.24 0.16 0.16 -0.18 5 6 -0.02 -0.02 0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 6 1 0.23 -0.24 -0.23 0.04 -0.04 -0.04 0.16 -0.17 -0.16 7 1 0.23 0.23 0.24 0.05 0.05 0.05 0.16 0.16 0.17 8 1 -0.24 0.22 -0.22 -0.04 0.04 -0.04 -0.18 0.17 -0.17 9 6 0.02 -0.02 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 10 1 0.24 0.23 -0.23 0.04 0.04 -0.04 -0.17 -0.16 0.16 11 1 -0.23 -0.24 -0.23 -0.04 -0.04 -0.03 0.16 0.17 0.16 12 1 -0.23 0.23 0.24 -0.04 0.04 0.04 0.16 -0.16 -0.17 13 6 0.00 0.00 0.00 -0.02 0.02 0.02 -0.01 0.01 0.01 14 1 -0.04 -0.05 0.04 0.23 0.24 -0.23 0.16 0.17 -0.16 15 1 -0.04 0.04 -0.04 0.23 -0.23 0.24 0.16 -0.16 0.17 16 1 0.04 0.04 0.04 -0.24 -0.23 -0.23 -0.17 -0.16 -0.16 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 T1 T1 Frequencies -- 3095.2347 3190.0270 3190.0270 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8264 6.6478 6.6478 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.03 -0.03 0.03 -0.03 0.00 2 1 -0.17 0.16 0.16 0.00 0.01 0.00 -0.20 0.19 0.19 3 1 0.16 -0.17 0.16 0.20 -0.21 0.20 -0.20 0.21 -0.20 4 1 0.16 0.16 -0.17 -0.20 -0.20 0.21 0.02 0.01 -0.01 5 6 0.01 0.01 -0.01 0.00 0.03 0.03 -0.04 0.03 0.00 6 1 -0.16 0.17 0.16 0.20 -0.21 -0.20 0.19 -0.21 -0.20 7 1 -0.16 -0.16 -0.17 -0.20 -0.20 -0.21 0.01 0.02 0.01 8 1 0.17 -0.16 0.16 0.00 0.00 0.01 0.22 -0.21 0.21 9 6 0.01 -0.01 0.01 0.00 -0.03 -0.03 0.04 0.03 0.00 10 1 0.17 0.16 -0.16 0.00 -0.01 0.00 -0.22 -0.21 0.21 11 1 -0.16 -0.17 -0.16 0.20 0.21 0.20 -0.20 -0.21 -0.20 12 1 -0.16 0.16 0.17 -0.20 0.20 0.21 0.00 0.01 0.01 13 6 -0.01 0.01 0.01 0.00 -0.03 0.03 -0.03 -0.03 0.00 14 1 0.16 0.17 -0.16 0.20 0.21 -0.20 0.20 0.21 -0.20 15 1 0.16 -0.16 0.17 -0.20 0.20 -0.21 -0.01 0.00 -0.01 16 1 -0.17 -0.16 -0.16 0.00 0.00 0.01 0.20 0.19 0.19 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 E E Frequencies -- 3190.0270 3190.8621 3190.8621 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6478 6.6587 6.6587 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 0.00 -0.03 0.03 0.04 -0.02 -0.02 2 1 0.22 -0.21 -0.21 0.00 -0.01 0.01 -0.24 0.23 0.23 3 1 0.00 -0.01 0.01 -0.20 0.21 -0.20 -0.11 0.12 -0.12 4 1 0.20 0.20 -0.21 0.20 0.20 -0.21 -0.11 -0.12 0.12 5 6 -0.03 0.00 -0.03 0.00 0.03 0.03 -0.04 0.02 -0.02 6 1 -0.02 0.01 0.01 0.20 -0.21 -0.20 0.11 -0.12 -0.12 7 1 0.20 0.20 0.21 -0.20 -0.20 -0.21 0.11 0.12 0.12 8 1 0.20 -0.19 0.19 0.00 0.01 0.01 0.24 -0.23 0.23 9 6 0.03 0.00 -0.03 0.00 -0.03 -0.03 -0.04 -0.02 0.02 10 1 -0.20 -0.19 0.19 0.00 -0.01 -0.01 0.24 0.23 -0.23 11 1 0.01 0.01 0.00 0.20 0.21 0.20 0.11 0.12 0.12 12 1 -0.20 0.20 0.21 -0.20 0.20 0.21 0.11 -0.12 -0.12 13 6 0.04 0.00 0.03 0.00 0.03 -0.03 0.04 0.02 0.02 14 1 -0.01 -0.01 0.02 -0.20 -0.21 0.20 -0.11 -0.12 0.12 15 1 -0.20 0.20 -0.21 0.20 -0.20 0.21 -0.11 0.12 -0.12 16 1 -0.22 -0.21 -0.21 0.00 0.01 -0.01 -0.24 -0.23 -0.23 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3194.9983 3194.9983 3194.9983 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6685 6.6685 6.6685 IR Inten -- 0.7811 0.7811 0.7811 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.02 0.02 0.02 -0.04 0.02 -0.04 0.02 2 1 -0.23 0.22 0.22 -0.12 0.12 0.11 -0.14 0.13 0.14 3 1 -0.08 0.09 -0.09 0.11 -0.11 0.10 -0.25 0.26 -0.25 4 1 -0.14 -0.15 0.15 -0.21 -0.21 0.22 0.13 0.12 -0.13 5 6 0.04 -0.02 0.02 -0.02 -0.02 -0.04 0.03 -0.04 -0.01 6 1 -0.09 0.10 0.10 -0.14 0.14 0.13 -0.23 0.24 0.23 7 1 -0.11 -0.12 -0.12 0.24 0.24 0.25 0.09 0.08 0.09 8 1 -0.22 0.21 -0.21 0.12 -0.12 0.11 -0.16 0.15 -0.16 9 6 0.04 0.02 -0.02 0.02 -0.02 -0.04 -0.02 -0.03 -0.02 10 1 -0.26 -0.25 0.25 -0.10 -0.10 0.09 0.10 0.10 -0.10 11 1 -0.13 -0.14 -0.14 0.15 0.15 0.14 0.20 0.21 0.20 12 1 -0.11 0.12 0.12 -0.23 0.23 0.24 -0.12 0.11 0.12 13 6 0.04 0.02 0.02 -0.02 0.02 -0.04 -0.01 -0.04 0.02 14 1 -0.14 -0.15 0.15 -0.10 -0.10 0.09 0.22 0.23 -0.22 15 1 -0.09 0.10 -0.10 0.22 -0.22 0.23 -0.15 0.15 -0.16 16 1 -0.25 -0.23 -0.23 0.14 0.14 0.13 0.08 0.08 0.09 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.90240 390.90240 390.90240 X 0.02372 0.10888 0.99377 Y 0.99511 0.09277 -0.03392 Z -0.09589 0.98972 -0.10615 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22157 0.22157 0.22157 Rotational constants (GHZ): 4.61686 4.61686 4.61686 Zero-point vibrational energy 431963.8 (Joules/Mol) 103.24183 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 312.80 455.23 455.23 455.23 522.88 (Kelvin) 522.88 658.49 658.49 658.49 1058.44 1356.69 1356.69 1356.69 1554.32 1554.32 1554.32 1708.90 1708.90 1878.49 1878.49 1878.49 2094.58 2094.58 2094.58 2143.50 2143.50 2143.50 2164.13 2164.13 2171.55 2207.95 2207.95 2207.95 4443.02 4443.02 4443.02 4453.35 4589.73 4589.73 4589.73 4590.93 4590.93 4596.88 4596.88 4596.88 Zero-point correction= 0.164526 (Hartree/Particle) Thermal correction to Energy= 0.171004 Thermal correction to Enthalpy= 0.171948 Thermal correction to Gibbs Free Energy= 0.138160 Sum of electronic and zero-point Energies= -214.016800 Sum of electronic and thermal Energies= -214.010322 Sum of electronic and thermal Enthalpies= -214.009378 Sum of electronic and thermal Free Energies= -214.043167 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.307 24.594 71.114 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.656 Vibrational 105.529 18.632 11.634 Vibration 1 0.646 1.815 1.981 Vibration 2 0.703 1.642 1.329 Vibration 3 0.703 1.642 1.329 Vibration 4 0.703 1.642 1.329 Vibration 5 0.737 1.548 1.107 Vibration 6 0.737 1.548 1.107 Vibration 7 0.816 1.344 0.773 Vibration 8 0.816 1.344 0.773 Vibration 9 0.816 1.344 0.773 Q Log10(Q) Ln(Q) Total Bot 0.282462D-63 -63.549040 -146.327072 Total V=0 0.134170D+13 12.127656 27.924960 Vib (Bot) 0.154538D-74 -74.810964 -172.258610 Vib (Bot) 1 0.910818D+00 -0.040568 -0.093412 Vib (Bot) 2 0.595400D+00 -0.225191 -0.518521 Vib (Bot) 3 0.595400D+00 -0.225191 -0.518521 Vib (Bot) 4 0.595400D+00 -0.225191 -0.518521 Vib (Bot) 5 0.503202D+00 -0.298258 -0.686763 Vib (Bot) 6 0.503202D+00 -0.298258 -0.686763 Vib (Bot) 7 0.372347D+00 -0.429052 -0.987928 Vib (Bot) 8 0.372347D+00 -0.429052 -0.987928 Vib (Bot) 9 0.372347D+00 -0.429052 -0.987928 Vib (V=0) 0.734062D+01 0.865733 1.993423 Vib (V=0) 1 0.153903D+01 0.187248 0.431154 Vib (V=0) 2 0.127750D+01 0.106360 0.244903 Vib (V=0) 3 0.127750D+01 0.106360 0.244903 Vib (V=0) 4 0.127750D+01 0.106360 0.244903 Vib (V=0) 5 0.120937D+01 0.082561 0.190103 Vib (V=0) 6 0.120937D+01 0.082561 0.190103 Vib (V=0) 7 0.112341D+01 0.050539 0.116371 Vib (V=0) 8 0.112341D+01 0.050539 0.116371 Vib (V=0) 9 0.112341D+01 0.050539 0.116371 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.729067D+04 3.862768 8.894351 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000081934 2 1 0.000073508 0.000042440 0.000037683 3 1 -0.000073508 0.000042440 0.000037683 4 1 0.000000000 -0.000084880 0.000037683 5 6 0.000000000 0.000077248 0.000027311 6 1 0.000073508 -0.000021381 -0.000052574 7 1 0.000000000 -0.000063821 0.000067465 8 1 -0.000073508 -0.000021381 -0.000052574 9 6 0.000066899 -0.000038624 0.000027311 10 1 -0.000055271 -0.000052970 -0.000052574 11 1 -0.000055271 0.000031910 0.000067465 12 1 0.000018238 0.000074351 -0.000052574 13 6 -0.000066899 -0.000038624 0.000027311 14 1 0.000055271 -0.000052970 -0.000052574 15 1 -0.000018238 0.000074351 -0.000052574 16 1 0.000055271 0.000031910 0.000067465 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084880 RMS 0.000050555 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068112 RMS 0.000044623 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00223 0.00454 0.00454 0.00454 0.04788 Eigenvalues --- 0.04788 0.04788 0.04882 0.04882 0.04882 Eigenvalues --- 0.04972 0.04972 0.05290 0.05290 0.05290 Eigenvalues --- 0.12533 0.12533 0.12533 0.13406 0.13406 Eigenvalues --- 0.14316 0.16871 0.16871 0.16871 0.18162 Eigenvalues --- 0.18162 0.18162 0.19981 0.19981 0.29446 Eigenvalues --- 0.29446 0.29446 0.33087 0.35071 0.35071 Eigenvalues --- 0.35071 0.35179 0.35179 0.35257 0.35257 Eigenvalues --- 0.35257 0.35656 0.35656 0.35656 0.35729 Angle between quadratic step and forces= 23.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029848 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.73D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06017 -0.00007 0.00000 -0.00017 -0.00017 2.06000 R2 2.06017 -0.00007 0.00000 -0.00017 -0.00017 2.06000 R3 2.06017 -0.00007 0.00000 -0.00017 -0.00017 2.06000 R4 2.85261 0.00003 0.00000 -0.00009 -0.00009 2.85253 R5 2.06017 -0.00007 0.00000 -0.00017 -0.00017 2.06000 R6 2.06017 -0.00007 0.00000 -0.00017 -0.00017 2.06000 R7 2.06017 -0.00007 0.00000 -0.00017 -0.00017 2.06000 R8 2.85261 0.00003 0.00000 -0.00009 -0.00009 2.85253 R9 2.06017 -0.00007 0.00000 -0.00017 -0.00017 2.06000 R10 2.06017 -0.00007 0.00000 -0.00017 -0.00017 2.06000 R11 2.06017 -0.00007 0.00000 -0.00017 -0.00017 2.06000 R12 2.85261 0.00003 0.00000 -0.00009 -0.00009 2.85253 R13 2.06017 -0.00007 0.00000 -0.00017 -0.00017 2.06000 R14 2.06017 -0.00007 0.00000 -0.00017 -0.00017 2.06000 R15 2.06017 -0.00007 0.00000 -0.00017 -0.00017 2.06000 R16 2.85261 0.00003 0.00000 -0.00009 -0.00009 2.85253 A1 1.92071 -0.00007 0.00000 -0.00040 -0.00040 1.92032 A2 1.92071 -0.00007 0.00000 -0.00040 -0.00040 1.92032 A3 1.90044 0.00007 0.00000 0.00041 0.00041 1.90085 A4 1.92071 -0.00007 0.00000 -0.00040 -0.00040 1.92032 A5 1.90044 0.00007 0.00000 0.00041 0.00041 1.90085 A6 1.90044 0.00007 0.00000 0.00041 0.00041 1.90085 A7 1.92071 -0.00007 0.00000 -0.00040 -0.00040 1.92032 A8 1.92071 -0.00007 0.00000 -0.00040 -0.00040 1.92032 A9 1.90044 0.00007 0.00000 0.00041 0.00041 1.90085 A10 1.92071 -0.00007 0.00000 -0.00040 -0.00040 1.92032 A11 1.90044 0.00007 0.00000 0.00041 0.00041 1.90085 A12 1.90044 0.00007 0.00000 0.00041 0.00041 1.90085 A13 1.92071 -0.00007 0.00000 -0.00040 -0.00040 1.92032 A14 1.92071 -0.00007 0.00000 -0.00040 -0.00040 1.92032 A15 1.90044 0.00007 0.00000 0.00041 0.00041 1.90085 A16 1.92071 -0.00007 0.00000 -0.00040 -0.00040 1.92032 A17 1.90044 0.00007 0.00000 0.00041 0.00041 1.90085 A18 1.90044 0.00007 0.00000 0.00041 0.00041 1.90085 A19 1.92071 -0.00007 0.00000 -0.00040 -0.00040 1.92032 A20 1.92071 -0.00007 0.00000 -0.00040 -0.00040 1.92032 A21 1.90044 0.00007 0.00000 0.00041 0.00041 1.90085 A22 1.92071 -0.00007 0.00000 -0.00040 -0.00040 1.92032 A23 1.90044 0.00007 0.00000 0.00041 0.00041 1.90085 A24 1.90044 0.00007 0.00000 0.00041 0.00041 1.90085 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D10 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D11 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D16 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D31 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D36 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000754 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-3.815428D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0902 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.0902 -DE/DX = -0.0001 ! ! R4 R(1,17) 1.5095 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0902 -DE/DX = -0.0001 ! ! R6 R(5,7) 1.0902 -DE/DX = -0.0001 ! ! R7 R(5,8) 1.0902 -DE/DX = -0.0001 ! ! R8 R(5,17) 1.5095 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0902 -DE/DX = -0.0001 ! ! R10 R(9,11) 1.0902 -DE/DX = -0.0001 ! ! R11 R(9,12) 1.0902 -DE/DX = -0.0001 ! ! R12 R(9,17) 1.5095 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0902 -DE/DX = -0.0001 ! ! R14 R(13,15) 1.0902 -DE/DX = -0.0001 ! ! R15 R(13,16) 1.0902 -DE/DX = -0.0001 ! ! R16 R(13,17) 1.5095 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0488 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 110.0488 -DE/DX = -0.0001 ! ! A3 A(2,1,17) 108.8873 -DE/DX = 0.0001 ! ! A4 A(3,1,4) 110.0488 -DE/DX = -0.0001 ! ! A5 A(3,1,17) 108.8873 -DE/DX = 0.0001 ! ! A6 A(4,1,17) 108.8873 -DE/DX = 0.0001 ! ! A7 A(6,5,7) 110.0488 -DE/DX = -0.0001 ! ! A8 A(6,5,8) 110.0488 -DE/DX = -0.0001 ! ! A9 A(6,5,17) 108.8873 -DE/DX = 0.0001 ! ! A10 A(7,5,8) 110.0488 -DE/DX = -0.0001 ! ! A11 A(7,5,17) 108.8873 -DE/DX = 0.0001 ! ! A12 A(8,5,17) 108.8873 -DE/DX = 0.0001 ! ! A13 A(10,9,11) 110.0488 -DE/DX = -0.0001 ! ! A14 A(10,9,12) 110.0488 -DE/DX = -0.0001 ! ! A15 A(10,9,17) 108.8873 -DE/DX = 0.0001 ! ! A16 A(11,9,12) 110.0488 -DE/DX = -0.0001 ! ! A17 A(11,9,17) 108.8873 -DE/DX = 0.0001 ! ! A18 A(12,9,17) 108.8873 -DE/DX = 0.0001 ! ! A19 A(14,13,15) 110.0488 -DE/DX = -0.0001 ! ! A20 A(14,13,16) 110.0488 -DE/DX = -0.0001 ! ! A21 A(14,13,17) 108.8873 -DE/DX = 0.0001 ! ! A22 A(15,13,16) 110.0488 -DE/DX = -0.0001 ! ! A23 A(15,13,17) 108.8873 -DE/DX = 0.0001 ! ! A24 A(16,13,17) 108.8873 -DE/DX = 0.0001 ! ! A25 A(1,17,5) 109.4712 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4712 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4712 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4712 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4712 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -60.0 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 60.0 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 60.0 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -60.0 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 180.0 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -60.0 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 60.0 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 180.0 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 180.0 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 60.0 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 180.0 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.0 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 60.0 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 180.0 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 180.0 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 60.0 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 180.0 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -60.0 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 180.0 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 60.0 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 60.0 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -60.0 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 180.0 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 180.0 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 60.0 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-020|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| SBS17|23-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk R B3LYP/6-31G(d,p) Freq||n(ch3)4+ opt+freq||1,1|C,0.0000000003,-0.000000 0018,1.50953865|H,-0.8933030076,-0.5157487342,1.86244314|H,0.893303008 5,-0.5157487338,1.8624431397|H,0.0000000001,1.0314974625,1.86244314|C, 0.0000000002,-1.4232066894,-0.5031795502|H,-0.8933030077,-1.9278444776 ,-0.1345618122|H,0.,-1.4120957451,-1.5933195159|H,0.8933030084,-1.9278 444772,-0.1345618125|C,-1.2325331467,0.7116033421,-0.5031795497|H,-1.2 229107869,1.7375453343,-0.1345618117|H,-1.222910787,0.7060478701,-1.59 33195154|H,-2.1162137947,0.1902991376,-0.1345618117|C,1.2325331463,0.7 116033426,-0.5031795501|H,1.2229107862,1.7375453348,-0.1345618121|H,2. 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351,0.00002138,0.00005257,0.,0.00006382,-0.00006747,0.00007351,0.00002 138,0.00005257,-0.00006690,0.00003862,-0.00002731,0.00005527,0.0000529 7,0.00005257,0.00005527,-0.00003191,-0.00006747,-0.00001824,-0.0000743 5,0.00005257,0.00006690,0.00003862,-0.00002731,-0.00005527,0.00005297, 0.00005257,0.00001824,-0.00007435,0.00005257,-0.00005527,-0.00003191,- 0.00006747,0.,0.,0.|||@ Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 16:36:47 2019.