Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12508. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hw4717\Desktop\3rdyearlab\JUN_NCH3_4_FREQ.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; -------------------- jun N(CH3)4 sym freq -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 1.50945 H 0.89325 -0.51572 1.86232 H 0. 1.03144 1.86232 H -0.89325 -0.51572 1.86232 C 0. -1.42313 -0.50315 H -0.89325 -1.92772 -0.13455 H 0. -1.412 -1.59323 H 0.89325 -1.92772 -0.13455 C -1.23246 0.71156 -0.50315 H -1.22283 1.73744 -0.13455 H -1.22283 0.706 -1.59323 H -2.11608 0.19028 -0.13455 C 1.23246 0.71156 -0.50315 H 2.11608 0.19028 -0.13455 H 1.22283 0.706 -1.59323 H 1.22283 1.73744 -0.13455 N 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 estimate D2E/DX2 ! ! R2 R(1,3) 1.0901 estimate D2E/DX2 ! ! R3 R(1,4) 1.0901 estimate D2E/DX2 ! ! R4 R(1,17) 1.5095 estimate D2E/DX2 ! ! R5 R(5,6) 1.0901 estimate D2E/DX2 ! ! R6 R(5,7) 1.0901 estimate D2E/DX2 ! ! R7 R(5,8) 1.0901 estimate D2E/DX2 ! ! R8 R(5,17) 1.5095 estimate D2E/DX2 ! ! R9 R(9,10) 1.0901 estimate D2E/DX2 ! ! R10 R(9,11) 1.0901 estimate D2E/DX2 ! ! R11 R(9,12) 1.0901 estimate D2E/DX2 ! ! R12 R(9,17) 1.5095 estimate D2E/DX2 ! ! R13 R(13,14) 1.0901 estimate D2E/DX2 ! ! R14 R(13,15) 1.0901 estimate D2E/DX2 ! ! R15 R(13,16) 1.0901 estimate D2E/DX2 ! ! R16 R(13,17) 1.5095 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.0495 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0495 estimate D2E/DX2 ! ! A3 A(2,1,17) 108.8865 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0495 estimate D2E/DX2 ! ! A5 A(3,1,17) 108.8865 estimate D2E/DX2 ! ! A6 A(4,1,17) 108.8865 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.0495 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.0495 estimate D2E/DX2 ! ! A9 A(6,5,17) 108.8865 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.0495 estimate D2E/DX2 ! ! A11 A(7,5,17) 108.8865 estimate D2E/DX2 ! ! A12 A(8,5,17) 108.8865 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.0495 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.0495 estimate D2E/DX2 ! ! A15 A(10,9,17) 108.8865 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.0495 estimate D2E/DX2 ! ! A17 A(11,9,17) 108.8865 estimate D2E/DX2 ! ! A18 A(12,9,17) 108.8865 estimate D2E/DX2 ! ! A19 A(14,13,15) 110.0495 estimate D2E/DX2 ! ! A20 A(14,13,16) 110.0495 estimate D2E/DX2 ! ! A21 A(14,13,17) 108.8865 estimate D2E/DX2 ! ! A22 A(15,13,16) 110.0495 estimate D2E/DX2 ! ! A23 A(15,13,17) 108.8865 estimate D2E/DX2 ! ! A24 A(16,13,17) 108.8865 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) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 60.0 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -60.0 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 60.0 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 180.0 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 60.0 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -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) -60.0 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 180.0 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 180.0 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 60.0 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.0 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 180.0 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 1.509454 2 1 0 0.893254 -0.515721 1.862325 3 1 0 0.000000 1.031441 1.862325 4 1 0 -0.893254 -0.515721 1.862325 5 6 0 0.000000 -1.423127 -0.503151 6 1 0 -0.893254 -1.927724 -0.134549 7 1 0 0.000000 -1.412003 -1.593227 8 1 0 0.893254 -1.927724 -0.134549 9 6 0 -1.232464 0.711564 -0.503151 10 1 0 -1.222830 1.737443 -0.134549 11 1 0 -1.222830 0.706002 -1.593227 12 1 0 -2.116085 0.190281 -0.134549 13 6 0 1.232464 0.711564 -0.503151 14 1 0 2.116085 0.190281 -0.134549 15 1 0 1.222830 0.706002 -1.593227 16 1 0 1.222830 1.737443 -0.134549 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090132 0.000000 3 H 1.090132 1.786509 0.000000 4 H 1.090132 1.786509 1.786509 0.000000 5 C 2.464929 2.686404 3.408869 2.686404 0.000000 6 H 2.686404 3.028675 3.679954 2.445661 1.090132 7 H 3.408869 3.679954 4.232170 3.679954 1.090132 8 H 2.686404 2.445661 3.679954 3.028675 1.090132 9 C 2.464929 3.408869 2.686404 2.686404 2.464929 10 H 2.686404 3.679954 2.445661 3.028675 3.408869 11 H 3.408869 4.232170 3.679954 3.679954 2.686404 12 H 2.686404 3.679954 3.028675 2.445661 2.686404 13 C 2.464929 2.686404 2.686404 3.408869 2.464929 14 H 2.686404 2.445661 3.028675 3.679954 2.686404 15 H 3.408869 3.679954 3.679954 4.232170 2.686404 16 H 2.686404 3.028675 2.445661 3.679954 3.408869 17 N 1.509454 2.128879 2.128879 2.128879 1.509454 6 7 8 9 10 6 H 0.000000 7 H 1.786509 0.000000 8 H 1.786509 1.786509 0.000000 9 C 2.686404 2.686404 3.408869 0.000000 10 H 3.679954 3.679954 4.232170 1.090132 0.000000 11 H 3.028675 2.445661 3.679954 1.090132 1.786509 12 H 2.445661 3.028675 3.679954 1.090132 1.786509 13 C 3.408869 2.686404 2.686404 2.464929 2.686404 14 H 3.679954 3.028675 2.445661 3.408869 3.679954 15 H 3.679954 2.445661 3.028675 2.686404 3.028675 16 H 4.232170 3.679954 3.679954 2.686404 2.445661 17 N 2.128879 2.128879 2.128879 1.509454 2.128879 11 12 13 14 15 11 H 0.000000 12 H 1.786509 0.000000 13 C 2.686404 3.408869 0.000000 14 H 3.679954 4.232170 1.090132 0.000000 15 H 2.445661 3.679954 1.090132 1.786509 0.000000 16 H 3.028675 3.679954 1.090132 1.786509 1.786509 17 N 2.128879 2.128879 1.509454 2.128879 2.128879 16 17 16 H 0.000000 17 N 2.128879 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 -0.871484 0.871484 0.871484 2 1 0 -0.233046 1.496298 1.496298 3 1 0 -1.496298 1.496298 0.233046 4 1 0 -1.496298 0.233046 1.496298 5 6 0 0.871484 -0.871484 0.871484 6 1 0 0.233046 -1.496298 1.496298 7 1 0 1.496298 -1.496298 0.233046 8 1 0 1.496298 -0.233046 1.496298 9 6 0 -0.871484 -0.871484 -0.871484 10 1 0 -1.496298 -0.233046 -1.496298 11 1 0 -0.233046 -1.496298 -1.496298 12 1 0 -1.496298 -1.496298 -0.233046 13 6 0 0.871484 0.871484 -0.871484 14 1 0 1.496298 1.496298 -0.233046 15 1 0 1.496298 0.233046 -1.496298 16 1 0 0.233046 1.496298 -1.496298 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6173913 4.6173913 4.6173913 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 213.0902222478 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) = -214.181326631 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 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19644 -0.92556 -0.92556 -0.92556 -0.80747 Alpha occ. eigenvalues -- -0.69897 -0.69897 -0.69897 -0.62249 -0.62249 Alpha occ. eigenvalues -- -0.58036 -0.58036 -0.58036 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13306 -0.06863 -0.06662 -0.06662 -0.06662 Alpha virt. eigenvalues -- -0.02632 -0.02632 -0.02632 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00428 -0.00428 -0.00428 0.03888 0.03888 Alpha virt. eigenvalues -- 0.03888 0.29160 0.29160 0.29160 0.29673 Alpha virt. eigenvalues -- 0.29673 0.37126 0.44839 0.44839 0.44839 Alpha virt. eigenvalues -- 0.54822 0.54822 0.54822 0.62478 0.62478 Alpha virt. eigenvalues -- 0.62478 0.67852 0.67852 0.67852 0.67964 Alpha virt. eigenvalues -- 0.72996 0.73115 0.73115 0.73115 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77918 0.77918 0.77918 1.03589 Alpha virt. eigenvalues -- 1.03589 1.27497 1.27497 1.27497 1.30286 Alpha virt. eigenvalues -- 1.30286 1.30286 1.58814 1.61879 1.61879 Alpha virt. eigenvalues -- 1.61879 1.63906 1.63906 1.69273 1.69273 Alpha virt. eigenvalues -- 1.69273 1.82226 1.82226 1.82226 1.83659 Alpha virt. eigenvalues -- 1.86854 1.86854 1.86854 1.90598 1.91321 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92361 1.92361 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21827 2.21827 2.21827 Alpha virt. eigenvalues -- 2.40728 2.40728 2.44143 2.44143 2.44143 Alpha virt. eigenvalues -- 2.47232 2.47838 2.47838 2.47838 2.66413 Alpha virt. eigenvalues -- 2.66413 2.66413 2.71271 2.71271 2.75278 Alpha virt. eigenvalues -- 2.75278 2.75278 2.95994 3.03771 3.03771 Alpha virt. eigenvalues -- 3.03771 3.20528 3.20528 3.20528 3.23332 Alpha virt. eigenvalues -- 3.23332 3.23332 3.32451 3.32451 3.96308 Alpha virt. eigenvalues -- 4.31128 4.33171 4.33171 4.33171 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64879 -10.41435 -10.41435 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0.00004 21 3 H 1S -0.00002 0.00014 -0.00006 -0.00006 -0.00015 22 2S -0.00004 0.00196 0.00096 0.00096 0.00108 23 3PX -0.00004 -0.00002 0.00002 -0.00009 -0.00004 24 3PY 0.00004 0.00002 0.00009 -0.00002 0.00004 25 3PZ 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 26 4 H 1S -0.00002 -0.00006 -0.00006 0.00014 -0.00015 27 2S -0.00004 0.00096 0.00096 0.00196 0.00108 28 3PX -0.00004 -0.00009 0.00002 -0.00002 -0.00004 29 3PY 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 30 3PZ 0.00004 -0.00002 0.00009 0.00002 0.00004 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 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90 3PZ -0.31483 0.14966 0.29136 0.00000 -0.29136 91 13 C 1S 0.05673 0.05673 0.00000 0.00000 0.00000 92 2S -0.44407 -0.44407 0.00000 0.00000 0.00000 93 2PX -0.18707 -0.03550 -0.31292 0.31292 0.00000 94 2PY -0.18707 -0.18707 0.00000 -0.31292 0.31292 95 2PZ 0.03550 0.18707 -0.31292 0.00000 0.31292 96 3S -0.38477 -0.38477 0.00000 0.00000 0.00000 97 3PX -0.18539 -0.13526 -0.36034 0.36034 0.00000 98 3PY -0.18539 -0.18539 0.00000 -0.36034 0.36034 99 3PZ 0.13526 0.18539 -0.36034 0.00000 0.36034 100 4XX 0.03520 0.12602 0.02444 -0.02444 0.00000 101 4YY 0.03520 0.03520 0.00000 0.02444 -0.02444 102 4ZZ 0.12602 0.03520 -0.02444 0.00000 0.02444 103 4XY 0.11966 0.25894 -0.40207 0.00000 0.40207 104 4XZ -0.25894 -0.25894 0.00000 -0.40207 0.40207 105 4YZ -0.25894 -0.11966 -0.40207 0.40207 0.00000 106 14 H 1S 0.21868 0.12651 0.35495 0.00000 -0.35495 107 2S 0.30819 0.18776 0.34220 0.00000 -0.34220 108 3PX -0.26912 -0.19962 -0.28617 -0.01811 0.29866 109 3PY -0.26912 -0.14872 -0.29866 0.01811 0.28617 110 3PZ -0.31483 -0.14966 -0.29136 0.00000 0.29136 111 15 H 1S 0.12651 0.12651 0.00000 -0.35495 0.35495 112 2S 0.18776 0.18776 0.00000 -0.34220 0.34220 113 3PX -0.14872 -0.19962 0.01811 0.28617 -0.29866 114 3PY 0.14966 0.14966 0.00000 -0.29136 0.29136 115 3PZ 0.19962 0.14872 0.01811 -0.29866 0.28617 116 16 H 1S 0.12651 0.21868 -0.35495 0.35495 0.00000 117 2S 0.18776 0.30819 -0.34220 0.34220 0.00000 118 3PX 0.14966 0.31483 -0.29136 0.29136 0.00000 119 3PY -0.14872 -0.26912 0.29866 -0.28617 -0.01811 120 3PZ 0.19962 0.26912 -0.28617 0.29866 -0.01811 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 -0.12554 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.12554 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 -0.35942 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.35942 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 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0.18701 14 4XZ 0.14477 0.55100 -0.14477 -0.40430 0.32626 15 4YZ 0.55100 0.14477 0.14477 0.08040 0.51327 16 2 H 1S -0.36256 -0.22536 -0.22536 -0.06050 -0.38626 17 2S -0.22203 -0.14620 -0.14620 -0.05196 -0.33170 18 3PX 0.26637 0.19124 0.19124 0.05348 0.34139 19 3PY 0.27540 0.22318 0.20940 0.05623 0.31532 20 3PZ 0.27540 0.20940 0.22318 0.04288 0.31741 21 3 H 1S 0.22536 -0.22536 0.36256 0.36476 0.14073 22 2S 0.14620 -0.14620 0.22203 0.31324 0.12085 23 3PX 0.22318 -0.20940 0.27540 0.30119 0.10896 24 3PY -0.20940 0.22318 -0.27540 -0.29632 -0.12157 25 3PZ 0.19124 -0.19124 0.26637 0.32239 0.12438 26 4 H 1S 0.22536 0.36256 -0.22536 -0.30426 0.24553 27 2S 0.14620 0.22203 -0.14620 -0.26128 0.21084 28 3PX 0.22318 0.27540 -0.20940 -0.25344 0.19584 29 3PY 0.19124 0.26637 -0.19124 -0.26891 0.21700 30 3PZ -0.20940 -0.27540 0.22318 0.24496 -0.20635 31 5 C 1S 0.01842 -0.01842 0.01842 0.00000 0.00000 32 2S 0.00389 -0.00389 0.00389 0.00000 0.00000 33 2PX 0.41008 0.10551 -0.10551 -0.05333 -0.34049 34 2PY 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0.27540 0.29632 0.12157 55 3PZ -0.19124 0.19124 0.26637 0.32239 0.12438 56 8 H 1S -0.22536 -0.36256 -0.22536 -0.30426 0.24553 57 2S -0.14620 -0.22203 -0.14620 -0.26128 0.21084 58 3PX 0.22318 0.27540 0.20940 0.25344 -0.19584 59 3PY 0.19124 0.26637 0.19124 0.26891 -0.21700 60 3PZ 0.20940 0.27540 0.22318 0.24496 -0.20635 61 9 C 1S -0.01842 -0.01842 -0.01842 0.00000 0.00000 62 2S -0.00389 -0.00389 -0.00389 0.00000 0.00000 63 2PX 0.41008 -0.10551 -0.10551 0.05333 0.34049 64 2PY -0.10551 0.41008 -0.10551 0.26820 -0.21643 65 2PZ -0.10551 -0.10551 0.41008 -0.32154 -0.12406 66 3S 0.30678 0.30678 0.30678 0.00000 0.00000 67 3PX 0.33718 -0.00257 -0.00257 0.04193 0.26770 68 3PY -0.00257 0.33718 -0.00257 0.21087 -0.17016 69 3PZ -0.00257 -0.00257 0.33718 -0.25280 -0.09754 70 4XX -0.04300 -0.06853 -0.06853 -0.00617 -0.03936 71 4YY -0.06853 -0.04300 -0.06853 -0.03101 0.02502 72 4ZZ -0.06853 -0.06853 -0.04300 0.03717 0.01434 73 4XY -0.14477 -0.14477 0.55100 -0.48470 -0.18701 74 4XZ -0.14477 0.55100 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0.26637 0.19124 -0.26891 0.21700 115 3PZ -0.20940 0.27540 0.22318 -0.24496 0.20635 116 16 H 1S 0.36256 -0.22536 0.22536 -0.06050 -0.38626 117 2S 0.22203 -0.14620 0.14620 -0.05196 -0.33170 118 3PX 0.26637 -0.19124 0.19124 -0.05348 -0.34139 119 3PY -0.27540 0.22318 -0.20940 0.05623 0.31532 120 3PZ 0.27540 -0.20940 0.22318 -0.04288 -0.31741 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX -0.02406 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 -0.02406 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 -0.02406 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.51108 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.51108 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.51108 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 -0.02861 -0.18264 131 4YY 0.00000 0.00000 0.00000 -0.14387 0.11610 132 4ZZ 0.00000 0.00000 0.00000 0.17248 0.06655 133 4XY 0.00000 0.00000 -0.27776 0.00000 0.00000 134 4XZ 0.00000 -0.27776 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-0.12286 -0.12286 -0.31391 18 3PX -0.08155 0.07201 -0.11072 -0.11072 -0.14683 19 3PY -0.04838 0.08228 -0.10401 -0.05148 -0.10843 20 3PZ -0.04838 0.08228 -0.05148 -0.10401 -0.10843 21 3 H 1S 0.15529 -0.09961 0.10740 0.11237 0.11237 22 2S 0.02938 0.18074 -0.31391 -0.12286 -0.12286 23 3PX 0.04838 -0.08228 0.10843 0.10401 0.05148 24 3PY -0.04838 0.08228 -0.10843 -0.05148 -0.10401 25 3PZ 0.08155 -0.07201 0.14683 0.11072 0.11072 26 4 H 1S 0.15529 -0.09961 0.11237 0.10740 0.11237 27 2S 0.02938 0.18074 -0.12286 -0.31391 -0.12286 28 3PX 0.04838 -0.08228 0.10401 0.10843 0.05148 29 3PY 0.08155 -0.07201 0.11072 0.14683 0.11072 30 3PZ -0.04838 0.08228 -0.05148 -0.10843 -0.10401 31 5 C 1S -0.09713 0.20465 -0.25708 0.25708 0.25708 32 2S 0.66403 -1.34354 1.26357 -1.26357 -1.26357 33 2PX -0.02254 0.02108 -0.02663 0.02663 -0.03758 34 2PY 0.02254 -0.02108 0.02663 0.03758 -0.02663 35 2PZ -0.02254 0.02108 0.03758 0.02663 0.02663 36 3S -0.79985 -1.16653 1.33834 -1.33834 -1.33834 37 3PX 0.20954 0.05603 0.00742 -0.00742 0.34689 38 3PY -0.20954 -0.05603 -0.00742 -0.34689 0.00742 39 3PZ 0.20954 0.05603 -0.34689 -0.00742 -0.00742 40 4XX -0.41114 0.92677 -1.04827 1.04827 1.01665 41 4YY -0.41114 0.92677 -1.04827 1.01665 1.04827 42 4ZZ -0.41114 0.92677 -1.01665 1.04827 1.04827 43 4XY -0.12991 -0.01675 0.02698 0.08017 0.08017 44 4XZ 0.12991 0.01675 0.08017 0.02698 -0.08017 45 4YZ -0.12991 -0.01675 -0.08017 0.08017 -0.02698 46 6 H 1S 0.15529 -0.09961 0.11237 -0.11237 -0.10740 47 2S 0.02938 0.18074 -0.12286 0.12286 0.31391 48 3PX 0.08155 -0.07201 0.11072 -0.11072 -0.14683 49 3PY 0.04838 -0.08228 0.10401 -0.05148 -0.10843 50 3PZ -0.04838 0.08228 -0.05148 0.10401 0.10843 51 7 H 1S 0.15529 -0.09961 0.10740 -0.11237 -0.11237 52 2S 0.02938 0.18074 -0.31391 0.12286 0.12286 53 3PX -0.04838 0.08228 -0.10843 0.10401 0.05148 54 3PY 0.04838 -0.08228 0.10843 -0.05148 -0.10401 55 3PZ 0.08155 -0.07201 0.14683 -0.11072 -0.11072 56 8 H 1S 0.15529 -0.09961 0.11237 -0.10740 -0.11237 57 2S 0.02938 0.18074 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0.00000 122 2S -0.01291 0.00068 0.00068 0.00068 0.00014 123 2PX 0.00318 -0.00147 0.00311 0.00311 -0.00031 124 2PY 0.00318 0.00311 -0.00147 0.00311 0.00026 125 2PZ 0.00318 0.00311 0.00311 -0.00147 0.00026 126 3S -0.04567 0.00174 0.00174 0.00174 0.00061 127 3PX 0.00203 -0.00500 0.00451 0.00451 -0.00079 128 3PY 0.00203 0.00451 -0.00500 0.00451 0.00053 129 3PZ 0.00203 0.00451 0.00451 -0.00500 0.00053 130 4XX 0.00042 -0.00074 0.00054 0.00054 -0.00001 131 4YY 0.00042 0.00054 -0.00074 0.00054 0.00000 132 4ZZ 0.00042 0.00054 0.00054 -0.00074 0.00000 133 4XY 0.00041 0.00001 0.00001 0.00027 0.00000 134 4XZ 0.00041 0.00001 0.00027 0.00001 0.00000 135 4YZ 0.00041 0.00027 0.00001 0.00001 -0.00004 101 102 103 104 105 101 4YY 0.00056 102 4ZZ 0.00007 0.00056 103 4XY 0.00000 0.00000 0.00150 104 4XZ 0.00000 0.00000 0.00000 0.00150 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00150 106 14 H 1S -0.00084 -0.00027 0.00142 0.00165 0.00165 107 2S -0.00048 -0.00003 0.00027 0.00030 0.00030 108 3PX -0.00004 -0.00002 0.00001 0.00001 -0.00002 109 3PY 0.00000 -0.00002 0.00001 -0.00002 0.00001 110 3PZ -0.00003 0.00000 -0.00004 0.00001 0.00001 111 15 H 1S -0.00027 -0.00084 0.00165 0.00142 0.00165 112 2S -0.00003 -0.00048 0.00030 0.00027 0.00030 113 3PX -0.00002 -0.00004 0.00001 0.00001 -0.00002 114 3PY 0.00000 -0.00003 0.00001 -0.00004 0.00001 115 3PZ -0.00002 0.00000 -0.00002 0.00001 0.00001 116 16 H 1S -0.00084 -0.00084 0.00165 0.00165 0.00142 117 2S -0.00048 -0.00048 0.00030 0.00030 0.00027 118 3PX -0.00003 -0.00003 0.00001 0.00001 -0.00004 119 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 120 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 121 17 N 1S 0.00000 0.00000 -0.00004 -0.00004 -0.00004 122 2S 0.00014 0.00014 0.00087 0.00087 0.00087 123 2PX 0.00026 0.00026 0.00028 0.00028 0.00162 124 2PY -0.00031 0.00026 0.00028 0.00162 0.00028 125 2PZ 0.00026 -0.00031 0.00162 0.00028 0.00028 126 3S 0.00061 0.00061 0.00088 0.00088 0.00088 127 3PX 0.00053 0.00053 -0.00003 -0.00003 0.00075 128 3PY -0.00079 0.00053 -0.00003 0.00075 -0.00003 129 3PZ 0.00053 -0.00079 0.00075 -0.00003 -0.00003 130 4XX 0.00000 0.00000 0.00000 0.00000 -0.00006 131 4YY -0.00001 0.00000 0.00000 -0.00006 0.00000 132 4ZZ 0.00000 -0.00001 -0.00006 0.00000 0.00000 133 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 134 4XZ -0.00004 0.00000 0.00000 0.00004 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 106 107 108 109 110 106 14 H 1S 0.21394 107 2S 0.09195 0.10131 108 3PX 0.00000 0.00000 0.00026 109 3PY 0.00000 0.00000 0.00000 0.00026 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 111 15 H 1S -0.00040 -0.00527 0.00000 0.00004 0.00004 112 2S -0.00527 -0.01262 0.00000 0.00009 0.00008 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00004 0.00008 0.00000 0.00000 0.00000 115 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 116 16 H 1S -0.00040 -0.00527 0.00004 0.00000 0.00004 117 2S -0.00527 -0.01262 0.00009 0.00000 0.00008 118 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00004 0.00009 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY -0.00015 -0.00240 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00003 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00000 0.00001 127 3PX -0.00200 -0.00623 0.00003 0.00005 0.00001 128 3PY -0.00200 -0.00623 0.00005 0.00003 0.00001 129 3PZ -0.00018 -0.00014 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 111 112 113 114 115 111 15 H 1S 0.21394 112 2S 0.09195 0.10131 113 3PX 0.00000 0.00000 0.00026 114 3PY 0.00000 0.00000 0.00000 0.00021 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 116 16 H 1S -0.00040 -0.00527 0.00004 0.00004 0.00000 117 2S -0.00527 -0.01262 0.00009 0.00008 0.00000 118 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00009 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00015 -0.00240 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 125 2PZ -0.00015 -0.00240 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00000 0.00001 0.00000 127 3PX -0.00200 -0.00623 0.00003 0.00001 0.00005 128 3PY -0.00018 -0.00014 0.00001 -0.00003 0.00001 129 3PZ -0.00200 -0.00623 0.00005 0.00001 0.00003 130 4XX 0.00003 0.00021 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00022 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 0.00009 0.00022 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 0.21394 117 2S 0.09195 0.10131 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 0.53111 124 2PY 0.00000 0.00000 0.00000 0.53111 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53111 126 3S -0.03896 0.38780 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 0.64208 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 0.69695 4 2PY 0.69695 5 2PZ 0.69695 6 3S 0.60776 7 3PX 0.27017 8 3PY 0.27017 9 3PZ 0.27017 10 4XX -0.01203 11 4YY -0.01203 12 4ZZ -0.01203 13 4XY 0.01189 14 4XZ 0.01189 15 4YZ 0.01189 16 2 H 1S 0.52578 17 2S 0.28071 18 3PX 0.00345 19 3PY 0.00421 20 3PZ 0.00421 21 3 H 1S 0.52578 22 2S 0.28071 23 3PX 0.00421 24 3PY 0.00421 25 3PZ 0.00345 26 4 H 1S 0.52578 27 2S 0.28071 28 3PX 0.00421 29 3PY 0.00345 30 3PZ 0.00421 31 5 C 1S 1.99207 32 2S 0.69483 33 2PX 0.69695 34 2PY 0.69695 35 2PZ 0.69695 36 3S 0.60776 37 3PX 0.27017 38 3PY 0.27017 39 3PZ 0.27017 40 4XX -0.01203 41 4YY -0.01203 42 4ZZ -0.01203 43 4XY 0.01189 44 4XZ 0.01189 45 4YZ 0.01189 46 6 H 1S 0.52578 47 2S 0.28071 48 3PX 0.00345 49 3PY 0.00421 50 3PZ 0.00421 51 7 H 1S 0.52578 52 2S 0.28071 53 3PX 0.00421 54 3PY 0.00421 55 3PZ 0.00345 56 8 H 1S 0.52578 57 2S 0.28071 58 3PX 0.00421 59 3PY 0.00345 60 3PZ 0.00421 61 9 C 1S 1.99207 62 2S 0.69483 63 2PX 0.69695 64 2PY 0.69695 65 2PZ 0.69695 66 3S 0.60776 67 3PX 0.27017 68 3PY 0.27017 69 3PZ 0.27017 70 4XX -0.01203 71 4YY -0.01203 72 4ZZ -0.01203 73 4XY 0.01189 74 4XZ 0.01189 75 4YZ 0.01189 76 10 H 1S 0.52578 77 2S 0.28071 78 3PX 0.00421 79 3PY 0.00345 80 3PZ 0.00421 81 11 H 1S 0.52578 82 2S 0.28071 83 3PX 0.00345 84 3PY 0.00421 85 3PZ 0.00421 86 12 H 1S 0.52578 87 2S 0.28071 88 3PX 0.00421 89 3PY 0.00421 90 3PZ 0.00345 91 13 C 1S 1.99207 92 2S 0.69483 93 2PX 0.69695 94 2PY 0.69695 95 2PZ 0.69695 96 3S 0.60776 97 3PX 0.27017 98 3PY 0.27017 99 3PZ 0.27017 100 4XX -0.01203 101 4YY -0.01203 102 4ZZ -0.01203 103 4XY 0.01189 104 4XZ 0.01189 105 4YZ 0.01189 106 14 H 1S 0.52578 107 2S 0.28071 108 3PX 0.00421 109 3PY 0.00421 110 3PZ 0.00345 111 15 H 1S 0.52578 112 2S 0.28071 113 3PX 0.00421 114 3PY 0.00345 115 3PZ 0.00421 116 16 H 1S 0.52578 117 2S 0.28071 118 3PX 0.00345 119 3PY 0.00421 120 3PZ 0.00421 121 17 N 1S 1.99176 122 2S 0.77959 123 2PX 0.82469 124 2PY 0.82469 125 2PZ 0.82469 126 3S 0.88670 127 3PX 0.41440 128 3PY 0.41440 129 3PZ 0.41440 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 4.928621 0.390125 0.390125 0.390125 -0.045896 -0.002990 2 H 0.390125 0.499867 -0.023035 -0.023035 -0.002990 -0.000389 3 H 0.390125 -0.023035 0.499867 -0.023035 0.003863 0.000011 4 H 0.390125 -0.023035 -0.023035 0.499867 -0.002990 0.003156 5 C -0.045896 -0.002990 0.003863 -0.002990 4.928621 0.390125 6 H -0.002990 -0.000389 0.000011 0.003156 0.390125 0.499867 7 H 0.003863 0.000011 -0.000192 0.000011 0.390125 -0.023035 8 H -0.002990 0.003156 0.000011 -0.000389 0.390125 -0.023035 9 C -0.045896 0.003863 -0.002990 -0.002990 -0.045896 -0.002990 10 H -0.002990 0.000011 0.003156 -0.000389 0.003863 0.000011 11 H 0.003863 -0.000192 0.000011 0.000011 -0.002990 -0.000389 12 H -0.002990 0.000011 -0.000389 0.003156 -0.002990 0.003156 13 C -0.045896 -0.002990 -0.002990 0.003863 -0.045896 0.003863 14 H -0.002990 0.003156 -0.000389 0.000011 -0.002990 0.000011 15 H 0.003863 0.000011 0.000011 -0.000192 -0.002990 0.000011 16 H -0.002990 -0.000389 0.003156 0.000011 0.003863 -0.000192 17 N 0.240653 -0.028838 -0.028838 -0.028838 0.240653 -0.028838 7 8 9 10 11 12 1 C 0.003863 -0.002990 -0.045896 -0.002990 0.003863 -0.002990 2 H 0.000011 0.003156 0.003863 0.000011 -0.000192 0.000011 3 H -0.000192 0.000011 -0.002990 0.003156 0.000011 -0.000389 4 H 0.000011 -0.000389 -0.002990 -0.000389 0.000011 0.003156 5 C 0.390125 0.390125 -0.045896 0.003863 -0.002990 -0.002990 6 H -0.023035 -0.023035 -0.002990 0.000011 -0.000389 0.003156 7 H 0.499867 -0.023035 -0.002990 0.000011 0.003156 -0.000389 8 H -0.023035 0.499867 0.003863 -0.000192 0.000011 0.000011 9 C -0.002990 0.003863 4.928621 0.390125 0.390125 0.390125 10 H 0.000011 -0.000192 0.390125 0.499867 -0.023035 -0.023035 11 H 0.003156 0.000011 0.390125 -0.023035 0.499867 -0.023035 12 H -0.000389 0.000011 0.390125 -0.023035 -0.023035 0.499867 13 C -0.002990 -0.002990 -0.045896 -0.002990 -0.002990 0.003863 14 H -0.000389 0.003156 0.003863 0.000011 0.000011 -0.000192 15 H 0.003156 -0.000389 -0.002990 -0.000389 0.003156 0.000011 16 H 0.000011 0.000011 -0.002990 0.003156 -0.000389 0.000011 17 N -0.028838 -0.028838 0.240653 -0.028838 -0.028838 -0.028838 13 14 15 16 17 1 C -0.045896 -0.002990 0.003863 -0.002990 0.240653 2 H -0.002990 0.003156 0.000011 -0.000389 -0.028838 3 H -0.002990 -0.000389 0.000011 0.003156 -0.028838 4 H 0.003863 0.000011 -0.000192 0.000011 -0.028838 5 C -0.045896 -0.002990 -0.002990 0.003863 0.240653 6 H 0.003863 0.000011 0.000011 -0.000192 -0.028838 7 H -0.002990 -0.000389 0.003156 0.000011 -0.028838 8 H -0.002990 0.003156 -0.000389 0.000011 -0.028838 9 C -0.045896 0.003863 -0.002990 -0.002990 0.240653 10 H -0.002990 0.000011 -0.000389 0.003156 -0.028838 11 H -0.002990 0.000011 0.003156 -0.000389 -0.028838 12 H 0.003863 -0.000192 0.000011 0.000011 -0.028838 13 C 4.928621 0.390125 0.390125 0.390125 0.240653 14 H 0.390125 0.499867 -0.023035 -0.023035 -0.028838 15 H 0.390125 -0.023035 0.499867 -0.023035 -0.028838 16 H 0.390125 -0.023035 -0.023035 0.499867 -0.028838 17 N 0.240653 -0.028838 -0.028838 -0.028838 6.780792 Mulliken charges: 1 1 C -0.195612 2 H 0.181650 3 H 0.181650 4 H 0.181650 5 C -0.195612 6 H 0.181650 7 H 0.181650 8 H 0.181650 9 C -0.195612 10 H 0.181650 11 H 0.181650 12 H 0.181650 13 C -0.195612 14 H 0.181650 15 H 0.181650 16 H 0.181650 17 N -0.397347 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349337 5 C 0.349337 9 C 0.349337 13 C 0.349337 17 N -0.397347 Electronic spatial extent (au): = 447.1187 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= -25.8374 YY= -25.8374 ZZ= -25.8374 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= -0.9855 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0896 YYYY= -181.0896 ZZZZ= -181.0896 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9824 XXZZ= -53.9824 YYZZ= -53.9824 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130902222478D+02 E-N=-9.116408978075D+02 KE= 2.120120822609D+02 Symmetry A KE= 8.621765275981D+01 Symmetry B1 KE= 4.193147650035D+01 Symmetry B2 KE= 4.193147650035D+01 Symmetry B3 KE= 4.193147650035D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648792 21.960535 2 (T2)--O -10.414351 15.884878 3 (T2)--O -10.414351 15.884878 4 (T2)--O -10.414351 15.884878 5 (A1)--O -10.414333 15.880947 6 (A1)--O -1.196439 1.779377 7 (T2)--O -0.925563 1.425065 8 (T2)--O -0.925563 1.425065 9 (T2)--O -0.925563 1.425065 10 (A1)--O -0.807466 1.477563 11 (T2)--O -0.698966 1.209718 12 (T2)--O -0.698966 1.209718 13 (T2)--O -0.698966 1.209718 14 (E)--O -0.622485 1.005202 15 (E)--O -0.622485 1.005202 16 (T1)--O -0.580359 1.123535 17 (T1)--O -0.580359 1.123535 18 (T1)--O -0.580359 1.123535 19 (T2)--O -0.579342 1.322543 20 (T2)--O -0.579342 1.322543 21 (T2)--O -0.579342 1.322543 22 (A1)--V -0.133062 1.097856 23 (A1)--V -0.068628 1.893740 24 (T2)--V -0.066619 1.237107 25 (T2)--V -0.066619 1.237107 26 (T2)--V -0.066619 1.237107 27 (T2)--V -0.026319 1.422976 28 (T2)--V -0.026319 1.422976 29 (T2)--V -0.026319 1.422976 30 (E)--V -0.011609 0.925489 31 (E)--V -0.011609 0.925489 32 (T2)--V -0.004276 1.250452 33 (T2)--V -0.004276 1.250452 34 (T2)--V -0.004276 1.250452 35 (T1)--V 0.038884 1.082392 36 (T1)--V 0.038884 1.082392 37 (T1)--V 0.038884 1.082392 38 (T2)--V 0.291601 1.860655 39 (T2)--V 0.291601 1.860655 40 (T2)--V 0.291601 1.860655 41 (E)--V 0.296734 1.612276 42 (E)--V 0.296734 1.612276 43 (A1)--V 0.371260 2.562165 44 (T2)--V 0.448392 1.799494 45 (T2)--V 0.448392 1.799494 46 (T2)--V 0.448392 1.799494 47 (T2)--V 0.548220 2.690465 48 (T2)--V 0.548220 2.690465 49 (T2)--V 0.548220 2.690465 50 (T1)--V 0.624784 2.184264 51 (T1)--V 0.624784 2.184264 52 (T1)--V 0.624784 2.184264 53 (T1)--V 0.678524 2.039273 54 (T1)--V 0.678524 2.039273 55 (T1)--V 0.678524 2.039273 56 (A1)--V 0.679640 2.464635 57 (A1)--V 0.729962 2.009081 58 (T2)--V 0.731146 2.542659 59 (T2)--V 0.731146 2.542659 60 (T2)--V 0.731146 2.542659 61 (E)--V 0.738259 2.409696 62 (E)--V 0.738259 2.409696 63 (T2)--V 0.779184 2.515069 64 (T2)--V 0.779184 2.515069 65 (T2)--V 0.779184 2.515069 66 (E)--V 1.035888 2.366822 67 (E)--V 1.035888 2.366822 68 (T2)--V 1.274967 2.475886 69 (T2)--V 1.274967 2.475886 70 (T2)--V 1.274967 2.475886 71 (T1)--V 1.302857 2.559939 72 (T1)--V 1.302857 2.559939 73 (T1)--V 1.302857 2.559939 74 (A1)--V 1.588137 3.270499 75 (T2)--V 1.618787 3.118455 76 (T2)--V 1.618787 3.118455 77 (T2)--V 1.618787 3.118455 78 (E)--V 1.639061 2.948541 79 (E)--V 1.639061 2.948541 80 (T2)--V 1.692726 3.372526 81 (T2)--V 1.692726 3.372526 82 (T2)--V 1.692726 3.372526 83 (T1)--V 1.822258 2.892463 84 (T1)--V 1.822258 2.892463 85 (T1)--V 1.822258 2.892463 86 (A2)--V 1.836590 2.834265 87 (T2)--V 1.868542 3.234733 88 (T2)--V 1.868542 3.234733 89 (T2)--V 1.868542 3.234733 90 (A1)--V 1.905980 3.698766 91 (T1)--V 1.913211 3.202541 92 (T1)--V 1.913211 3.202541 93 (T1)--V 1.913211 3.202541 94 (E)--V 1.923610 3.138798 95 (E)--V 1.923610 3.138798 96 (T2)--V 2.104983 3.465589 97 (T2)--V 2.104983 3.465589 98 (T2)--V 2.104983 3.465589 99 (T1)--V 2.218273 3.347433 100 (T1)--V 2.218273 3.347433 101 (T1)--V 2.218273 3.347433 102 (E)--V 2.407283 3.679770 103 (E)--V 2.407283 3.679770 104 (T2)--V 2.441427 3.627759 105 (T2)--V 2.441427 3.627759 106 (T2)--V 2.441427 3.627759 107 (A1)--V 2.472324 3.568651 108 (T2)--V 2.478379 3.769340 109 (T2)--V 2.478379 3.769340 110 (T2)--V 2.478379 3.769340 111 (T1)--V 2.664132 3.788515 112 (T1)--V 2.664132 3.788515 113 (T1)--V 2.664132 3.788515 114 (E)--V 2.712709 4.020635 115 (E)--V 2.712709 4.020635 116 (T2)--V 2.752784 4.201733 117 (T2)--V 2.752784 4.201733 118 (T2)--V 2.752784 4.201733 119 (A1)--V 2.959937 4.909615 120 (T2)--V 3.037706 4.951559 121 (T2)--V 3.037706 4.951559 122 (T2)--V 3.037706 4.951559 123 (T1)--V 3.205284 5.056819 124 (T1)--V 3.205284 5.056819 125 (T1)--V 3.205284 5.056819 126 (T2)--V 3.233317 5.099233 127 (T2)--V 3.233317 5.099233 128 (T2)--V 3.233317 5.099233 129 (E)--V 3.324515 5.147304 130 (E)--V 3.324515 5.147304 131 (A1)--V 3.963079 10.541042 132 (A1)--V 4.311284 10.095608 133 (T2)--V 4.331714 10.115439 134 (T2)--V 4.331714 10.115439 135 (T2)--V 4.331714 10.115439 Total kinetic energy from orbitals= 2.120120822609D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: jun N(CH3)4 sym 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 -10.29165 2 C 1 S Val( 2S) 1.11517 -0.47637 3 C 1 S Ryd( 3S) 0.00132 1.10835 4 C 1 S Ryd( 4S) 0.00001 4.13166 5 C 1 px Val( 2p) 1.11809 -0.28836 6 C 1 px Ryd( 3p) 0.00313 0.48238 7 C 1 py Val( 2p) 1.11809 -0.28836 8 C 1 py Ryd( 3p) 0.00313 0.48238 9 C 1 pz Val( 2p) 1.11809 -0.28836 10 C 1 pz Ryd( 3p) 0.00313 0.48238 11 C 1 dxy Ryd( 3d) 0.00114 2.26510 12 C 1 dxz Ryd( 3d) 0.00114 2.26510 13 C 1 dyz Ryd( 3d) 0.00114 2.26510 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85426 15 C 1 dz2 Ryd( 3d) 0.00017 1.85426 16 H 2 S Val( 1S) 0.72993 -0.09190 17 H 2 S Ryd( 2S) 0.00050 0.47455 18 H 2 px Ryd( 2p) 0.00012 2.35344 19 H 2 py Ryd( 2p) 0.00019 2.37459 20 H 2 pz Ryd( 2p) 0.00019 2.37459 21 H 3 S Val( 1S) 0.72993 -0.09190 22 H 3 S Ryd( 2S) 0.00050 0.47455 23 H 3 px Ryd( 2p) 0.00019 2.37459 24 H 3 py Ryd( 2p) 0.00019 2.37459 25 H 3 pz Ryd( 2p) 0.00012 2.35344 26 H 4 S Val( 1S) 0.72993 -0.09190 27 H 4 S Ryd( 2S) 0.00050 0.47455 28 H 4 px Ryd( 2p) 0.00019 2.37459 29 H 4 py Ryd( 2p) 0.00012 2.35344 30 H 4 pz Ryd( 2p) 0.00019 2.37459 31 C 5 S Cor( 1S) 1.99947 -10.29165 32 C 5 S Val( 2S) 1.11517 -0.47637 33 C 5 S Ryd( 3S) 0.00132 1.10835 34 C 5 S Ryd( 4S) 0.00001 4.13166 35 C 5 px Val( 2p) 1.11809 -0.28836 36 C 5 px Ryd( 3p) 0.00313 0.48238 37 C 5 py Val( 2p) 1.11809 -0.28836 38 C 5 py Ryd( 3p) 0.00313 0.48238 39 C 5 pz Val( 2p) 1.11809 -0.28836 40 C 5 pz Ryd( 3p) 0.00313 0.48238 41 C 5 dxy Ryd( 3d) 0.00114 2.26510 42 C 5 dxz Ryd( 3d) 0.00114 2.26510 43 C 5 dyz Ryd( 3d) 0.00114 2.26510 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85426 45 C 5 dz2 Ryd( 3d) 0.00017 1.85426 46 H 6 S Val( 1S) 0.72993 -0.09190 47 H 6 S Ryd( 2S) 0.00050 0.47455 48 H 6 px Ryd( 2p) 0.00012 2.35344 49 H 6 py Ryd( 2p) 0.00019 2.37459 50 H 6 pz Ryd( 2p) 0.00019 2.37459 51 H 7 S Val( 1S) 0.72993 -0.09190 52 H 7 S Ryd( 2S) 0.00050 0.47455 53 H 7 px Ryd( 2p) 0.00019 2.37459 54 H 7 py Ryd( 2p) 0.00019 2.37459 55 H 7 pz Ryd( 2p) 0.00012 2.35344 56 H 8 S Val( 1S) 0.72993 -0.09190 57 H 8 S Ryd( 2S) 0.00050 0.47455 58 H 8 px Ryd( 2p) 0.00019 2.37459 59 H 8 py Ryd( 2p) 0.00012 2.35344 60 H 8 pz Ryd( 2p) 0.00019 2.37459 61 C 9 S Cor( 1S) 1.99947 -10.29165 62 C 9 S Val( 2S) 1.11517 -0.47637 63 C 9 S Ryd( 3S) 0.00132 1.10835 64 C 9 S Ryd( 4S) 0.00001 4.13166 65 C 9 px Val( 2p) 1.11809 -0.28836 66 C 9 px Ryd( 3p) 0.00313 0.48238 67 C 9 py Val( 2p) 1.11809 -0.28836 68 C 9 py Ryd( 3p) 0.00313 0.48238 69 C 9 pz Val( 2p) 1.11809 -0.28836 70 C 9 pz Ryd( 3p) 0.00313 0.48238 71 C 9 dxy Ryd( 3d) 0.00114 2.26510 72 C 9 dxz Ryd( 3d) 0.00114 2.26510 73 C 9 dyz Ryd( 3d) 0.00114 2.26510 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85426 75 C 9 dz2 Ryd( 3d) 0.00017 1.85426 76 H 10 S Val( 1S) 0.72993 -0.09190 77 H 10 S Ryd( 2S) 0.00050 0.47455 78 H 10 px Ryd( 2p) 0.00019 2.37459 79 H 10 py Ryd( 2p) 0.00012 2.35344 80 H 10 pz Ryd( 2p) 0.00019 2.37459 81 H 11 S Val( 1S) 0.72993 -0.09190 82 H 11 S Ryd( 2S) 0.00050 0.47455 83 H 11 px Ryd( 2p) 0.00012 2.35344 84 H 11 py Ryd( 2p) 0.00019 2.37459 85 H 11 pz Ryd( 2p) 0.00019 2.37459 86 H 12 S Val( 1S) 0.72993 -0.09190 87 H 12 S Ryd( 2S) 0.00050 0.47455 88 H 12 px Ryd( 2p) 0.00019 2.37459 89 H 12 py Ryd( 2p) 0.00019 2.37459 90 H 12 pz Ryd( 2p) 0.00012 2.35344 91 C 13 S Cor( 1S) 1.99947 -10.29165 92 C 13 S Val( 2S) 1.11517 -0.47637 93 C 13 S Ryd( 3S) 0.00132 1.10835 94 C 13 S Ryd( 4S) 0.00001 4.13166 95 C 13 px Val( 2p) 1.11809 -0.28836 96 C 13 px Ryd( 3p) 0.00313 0.48238 97 C 13 py Val( 2p) 1.11809 -0.28836 98 C 13 py Ryd( 3p) 0.00313 0.48238 99 C 13 pz Val( 2p) 1.11809 -0.28836 100 C 13 pz Ryd( 3p) 0.00313 0.48238 101 C 13 dxy Ryd( 3d) 0.00114 2.26510 102 C 13 dxz Ryd( 3d) 0.00114 2.26510 103 C 13 dyz Ryd( 3d) 0.00114 2.26510 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85426 105 C 13 dz2 Ryd( 3d) 0.00017 1.85426 106 H 14 S Val( 1S) 0.72993 -0.09190 107 H 14 S Ryd( 2S) 0.00050 0.47455 108 H 14 px Ryd( 2p) 0.00019 2.37459 109 H 14 py Ryd( 2p) 0.00019 2.37459 110 H 14 pz Ryd( 2p) 0.00012 2.35344 111 H 15 S Val( 1S) 0.72993 -0.09190 112 H 15 S Ryd( 2S) 0.00050 0.47455 113 H 15 px Ryd( 2p) 0.00019 2.37459 114 H 15 py Ryd( 2p) 0.00012 2.35344 115 H 15 pz Ryd( 2p) 0.00019 2.37459 116 H 16 S Val( 1S) 0.72993 -0.09190 117 H 16 S Ryd( 2S) 0.00050 0.47455 118 H 16 px Ryd( 2p) 0.00012 2.35344 119 H 16 py Ryd( 2p) 0.00019 2.37459 120 H 16 pz Ryd( 2p) 0.00019 2.37459 121 N 17 S Cor( 1S) 1.99950 -14.47974 122 N 17 S Val( 2S) 1.25381 -0.81911 123 N 17 S Ryd( 3S) 0.00062 1.57250 124 N 17 S Ryd( 4S) 0.00000 3.84435 125 N 17 px Val( 2p) 1.34531 -0.49709 126 N 17 px Ryd( 3p) 0.00024 0.77510 127 N 17 py Val( 2p) 1.34531 -0.49709 128 N 17 py Ryd( 3p) 0.00024 0.77510 129 N 17 pz Val( 2p) 1.34531 -0.49709 130 N 17 pz Ryd( 3p) 0.00024 0.77510 131 N 17 dxy Ryd( 3d) 0.00106 2.14130 132 N 17 dxz Ryd( 3d) 0.00106 2.14130 133 N 17 dyz Ryd( 3d) 0.00106 2.14130 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71276 135 N 17 dz2 Ryd( 3d) 0.00070 1.71276 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48340 1.99947 4.46944 0.01449 6.48340 H 2 0.26906 0.00000 0.72993 0.00100 0.73094 H 3 0.26906 0.00000 0.72993 0.00100 0.73094 H 4 0.26906 0.00000 0.72993 0.00100 0.73094 C 5 -0.48340 1.99947 4.46944 0.01449 6.48340 H 6 0.26906 0.00000 0.72993 0.00100 0.73094 H 7 0.26906 0.00000 0.72993 0.00100 0.73094 H 8 0.26906 0.00000 0.72993 0.00100 0.73094 C 9 -0.48340 1.99947 4.46944 0.01449 6.48340 H 10 0.26906 0.00000 0.72993 0.00100 0.73094 H 11 0.26906 0.00000 0.72993 0.00100 0.73094 H 12 0.26906 0.00000 0.72993 0.00100 0.73094 C 13 -0.48340 1.99947 4.46944 0.01449 6.48340 H 14 0.26906 0.00000 0.72993 0.00100 0.73094 H 15 0.26906 0.00000 0.72993 0.00100 0.73094 H 16 0.26906 0.00000 0.72993 0.00100 0.73094 N 17 -0.29516 1.99950 5.28975 0.00591 7.29516 ======================================================================= * Total * 1.00000 9.99736 31.92673 0.07590 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92673 ( 99.7710% 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 41.82964 0.17036 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83229 ( 99.476% of 32) ================== ============================ Total Lewis 41.82964 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12716 ( 0.303% of 42) Rydberg non-Lewis 0.04320 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17036 ( 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 -0.4843 -0.0069 0.5152 -0.0246 0.0104 -0.0141 0.0141 0.0000 -0.0040 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0146 -0.0101 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 0.5152 -0.0246 -0.4843 -0.0069 -0.0141 0.0104 0.0141 0.0035 0.0020 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 -0.0101 0.0146 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -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 0.5152 -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 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 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 0.4843 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 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 -0.0146 8. (1.98452) 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 0.4843 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 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0146 0.0101 -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 -0.5152 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 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0101 -0.0146 -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. (1.98452) 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 0.4843 0.0069 0.5152 -0.0246 0.0104 0.0141 0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 -0.0101 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 -0.5152 0.0246 -0.4843 -0.0069 -0.0141 -0.0104 0.0141 -0.0035 -0.0020 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 0.0146 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. (1.98452) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -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 0.1957 -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 -0.1957 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( 36.88%)p 1.64( 60.47%)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%)d50.41( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.22( 4.30%)d48.53( 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%)d26.88( 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 0.0294 -0.0202 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 -0.0202 0.0294 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 -0.1957 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 -0.1957 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( 36.88%)p 1.64( 60.47%)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%)d50.41( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.22( 4.30%)d48.53( 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%)d26.88( 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 -0.0202 -0.0294 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 0.0294 0.0202 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 -0.1957 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 0.1957 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( 36.88%)p 1.64( 60.47%)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%)d50.41( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.22( 4.30%)d48.53( 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%)d26.88( 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 -0.0294 0.0202 -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 0.0202 -0.0294 -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 0.1957 -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 0.1957 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( 36.88%)p 1.64( 60.47%)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%)d50.41( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.22( 4.30%)d48.53( 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%)d26.88( 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 0.0294 0.0202 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 -0.0202 -0.0294 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( 5.67%)d16.64( 94.33%) 0.0000 0.0000 0.0000 0.0000 0.0200 0.2372 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.67%)d16.64( 94.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0200 0.2372 0.9712 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.67%)d16.64( 94.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0200 0.2372 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9715 -0.2372 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.63%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2372 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9715 0.0000 0.0000 0.0000 -0.2372 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5152 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. (0.00459) 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 0.4843 0.0069 -0.5152 0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0146 0.0101 122. (0.00459) 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 -0.5152 0.0246 0.4843 0.0069 0.0141 -0.0104 -0.0141 -0.0035 -0.0020 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 0.0101 -0.0146 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. (0.00459) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5152 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 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 -0.0146 125. (0.00459) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -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. (0.00459) 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 -0.4843 -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 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 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. (0.00459) 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 -0.4843 -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 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0146 -0.0101 0.0146 129. (0.00459) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.5152 -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 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0101 0.0146 0.0146 130. (0.00459) 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. (0.00459) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -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 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 0.0101 133. (0.00459) 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 0.5152 -0.0246 0.4843 0.0069 0.0141 0.0104 -0.0141 0.0035 0.0020 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 -0.0146 134. (0.00459) 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 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - N 17 2.62 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 0.98 1.60 0.035 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.94 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 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /131. BD*( 1) C 9 - N 17 2.62 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 0.94 1.60 0.035 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.98 1.60 0.035 8. BD ( 1) C 5 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 0.98 1.60 0.035 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 0.94 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 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.94 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.98 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 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 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 -0.71143 131(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71143 127(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71143 135(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90686 45(v),125(v),129(v),133(v) 66(v),88(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71143 135(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71143 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71143 131(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90686 23(v),121(v),128(v),134(v) 88(v),66(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71143 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71143 123(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71143 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90686 89(v),120(v),126(v),132(v) 22(v),44(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71143 131(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71143 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71143 127(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90686 67(v),122(v),124(v),130(v) 44(v),22(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29151 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29151 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29151 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29151 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47988 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69102 23. RY*( 2) C 1 0.00304 0.69102 24. RY*( 3) C 1 0.00145 0.91443 25. RY*( 4) C 1 0.00027 0.83214 26. RY*( 5) C 1 0.00001 2.16131 27. RY*( 6) C 1 0.00001 2.16122 28. RY*( 7) C 1 0.00001 2.15994 29. RY*( 8) C 1 0.00001 1.83155 30. RY*( 9) C 1 0.00001 1.83153 31. RY*( 10) C 1 0.00000 3.88484 32. RY*( 1) H 2 0.00050 0.46983 33. RY*( 2) H 2 0.00006 2.17032 34. RY*( 3) H 2 0.00005 2.15985 35. RY*( 4) H 2 0.00000 2.77215 36. RY*( 1) H 3 0.00050 0.46983 37. RY*( 2) H 3 0.00006 2.17032 38. RY*( 3) H 3 0.00005 2.15985 39. RY*( 4) H 3 0.00000 2.77215 40. RY*( 1) H 4 0.00050 0.46983 41. RY*( 2) H 4 0.00006 2.17032 42. RY*( 3) H 4 0.00005 2.15985 43. RY*( 4) H 4 0.00000 2.77215 44. RY*( 1) C 5 0.00304 0.69102 45. RY*( 2) C 5 0.00304 0.69102 46. RY*( 3) C 5 0.00145 0.91443 47. RY*( 4) C 5 0.00027 0.83214 48. RY*( 5) C 5 0.00001 2.16131 49. RY*( 6) C 5 0.00001 2.16122 50. RY*( 7) C 5 0.00001 2.15994 51. RY*( 8) C 5 0.00001 1.83155 52. RY*( 9) C 5 0.00001 1.83153 53. RY*( 10) C 5 0.00000 3.88484 54. RY*( 1) H 6 0.00050 0.46983 55. RY*( 2) H 6 0.00006 2.17032 56. RY*( 3) H 6 0.00005 2.15985 57. RY*( 4) H 6 0.00000 2.77215 58. RY*( 1) H 7 0.00050 0.46983 59. RY*( 2) H 7 0.00006 2.17032 60. RY*( 3) H 7 0.00005 2.15985 61. RY*( 4) H 7 0.00000 2.77215 62. RY*( 1) H 8 0.00050 0.46983 63. RY*( 2) H 8 0.00006 2.17032 64. RY*( 3) H 8 0.00005 2.15985 65. RY*( 4) H 8 0.00000 2.77215 66. RY*( 1) C 9 0.00304 0.69102 67. RY*( 2) C 9 0.00304 0.69102 68. RY*( 3) C 9 0.00145 0.91443 69. RY*( 4) C 9 0.00027 0.83214 70. RY*( 5) C 9 0.00001 2.16131 71. RY*( 6) C 9 0.00001 2.16122 72. RY*( 7) C 9 0.00001 2.15994 73. RY*( 8) C 9 0.00001 1.83155 74. RY*( 9) C 9 0.00001 1.83153 75. RY*( 10) C 9 0.00000 3.88484 76. RY*( 1) H 10 0.00050 0.46983 77. RY*( 2) H 10 0.00006 2.17032 78. RY*( 3) H 10 0.00005 2.15985 79. RY*( 4) H 10 0.00000 2.77215 80. RY*( 1) H 11 0.00050 0.46983 81. RY*( 2) H 11 0.00006 2.17032 82. RY*( 3) H 11 0.00005 2.15985 83. RY*( 4) H 11 0.00000 2.77215 84. RY*( 1) H 12 0.00050 0.46983 85. RY*( 2) H 12 0.00006 2.17032 86. RY*( 3) H 12 0.00005 2.15985 87. RY*( 4) H 12 0.00000 2.77215 88. RY*( 1) C 13 0.00304 0.69102 89. RY*( 2) C 13 0.00304 0.69102 90. RY*( 3) C 13 0.00145 0.91443 91. RY*( 4) C 13 0.00027 0.83214 92. RY*( 5) C 13 0.00001 2.16131 93. RY*( 6) C 13 0.00001 2.16122 94. RY*( 7) C 13 0.00001 2.15994 95. RY*( 8) C 13 0.00001 1.83155 96. RY*( 9) C 13 0.00001 1.83153 97. RY*( 10) C 13 0.00000 3.88484 98. RY*( 1) H 14 0.00050 0.46983 99. RY*( 2) H 14 0.00006 2.17032 100. RY*( 3) H 14 0.00005 2.15985 101. RY*( 4) H 14 0.00000 2.77215 102. RY*( 1) H 15 0.00050 0.46983 103. RY*( 2) H 15 0.00006 2.17032 104. RY*( 3) H 15 0.00005 2.15985 105. RY*( 4) H 15 0.00000 2.77215 106. RY*( 1) H 16 0.00050 0.46983 107. RY*( 2) H 16 0.00006 2.17032 108. RY*( 3) H 16 0.00005 2.15985 109. RY*( 4) H 16 0.00000 2.77215 110. RY*( 1) N 17 0.00070 1.71276 111. RY*( 2) N 17 0.00070 1.71276 112. RY*( 3) N 17 0.00062 1.57220 113. RY*( 4) N 17 0.00058 2.12498 114. RY*( 5) N 17 0.00058 2.12498 115. RY*( 6) N 17 0.00058 2.12498 116. RY*( 7) N 17 0.00022 0.78916 117. RY*( 8) N 17 0.00022 0.78916 118. RY*( 9) N 17 0.00022 0.78916 119. RY*( 10) N 17 0.00000 3.84435 120. BD*( 1) C 1 - H 2 0.00459 0.27787 121. BD*( 1) C 1 - H 3 0.00459 0.27787 122. BD*( 1) C 1 - H 4 0.00459 0.27787 123. BD*( 1) C 1 - N 17 0.01803 0.06153 124. BD*( 1) C 5 - H 6 0.00459 0.27787 125. BD*( 1) C 5 - H 7 0.00459 0.27787 126. BD*( 1) C 5 - H 8 0.00459 0.27787 127. BD*( 1) C 5 - N 17 0.01803 0.06153 128. BD*( 1) C 9 - H 10 0.00459 0.27787 129. BD*( 1) C 9 - H 11 0.00459 0.27787 130. BD*( 1) C 9 - H 12 0.00459 0.27787 131. BD*( 1) C 9 - N 17 0.01803 0.06153 132. BD*( 1) C 13 - H 14 0.00459 0.27787 133. BD*( 1) C 13 - H 15 0.00459 0.27787 134. BD*( 1) C 13 - H 16 0.00459 0.27787 135. BD*( 1) C 13 - N 17 0.01803 0.06153 ------------------------------- Total Lewis 41.82964 ( 99.5944%) Valence non-Lewis 0.12716 ( 0.3028%) Rydberg non-Lewis 0.04320 ( 0.1029%) ------------------------------- 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 -0.000086153 2 1 -0.000039268 0.000022672 0.000056365 3 1 0.000000000 -0.000045343 0.000056365 4 1 0.000039268 0.000022672 0.000056365 5 6 0.000000000 0.000081226 0.000028718 6 1 0.000039268 -0.000045585 -0.000040163 7 1 0.000000000 -0.000068256 0.000023961 8 1 -0.000039268 -0.000045585 -0.000040163 9 6 0.000070344 -0.000040613 0.000028718 10 1 -0.000059112 -0.000011215 -0.000040163 11 1 -0.000059112 0.000034128 0.000023961 12 1 -0.000019843 0.000056800 -0.000040163 13 6 -0.000070344 -0.000040613 0.000028718 14 1 0.000019843 0.000056800 -0.000040163 15 1 0.000059112 0.000034128 0.000023961 16 1 0.000059112 -0.000011215 -0.000040163 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086153 RMS 0.000042585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082943 RMS 0.000043504 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 --- 0.00244 0.00244 0.00244 0.00244 0.04745 Eigenvalues --- 0.04745 0.04745 0.05833 0.05833 0.05833 Eigenvalues --- 0.05833 0.05833 0.05833 0.05833 0.05833 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 0.31405 Eigenvalues --- 0.31405 0.31405 0.31405 0.34797 0.34797 Eigenvalues --- 0.34797 0.34797 0.34797 0.34797 0.34797 Eigenvalues --- 0.34797 0.34797 0.34797 0.34797 0.34797 RFO step: Lambda=-8.60952126D-07 EMin= 2.43908020D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045197 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 9.51D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06005 -0.00002 0.00000 -0.00007 -0.00007 2.05998 R2 2.06005 -0.00002 0.00000 -0.00007 -0.00007 2.05998 R3 2.06005 -0.00002 0.00000 -0.00007 -0.00007 2.05998 R4 2.85246 0.00008 0.00000 0.00026 0.00026 2.85272 R5 2.06005 -0.00002 0.00000 -0.00007 -0.00007 2.05998 R6 2.06005 -0.00002 0.00000 -0.00007 -0.00007 2.05998 R7 2.06005 -0.00002 0.00000 -0.00007 -0.00007 2.05998 R8 2.85246 0.00008 0.00000 0.00026 0.00026 2.85272 R9 2.06005 -0.00002 0.00000 -0.00007 -0.00007 2.05998 R10 2.06005 -0.00002 0.00000 -0.00007 -0.00007 2.05998 R11 2.06005 -0.00002 0.00000 -0.00007 -0.00007 2.05998 R12 2.85246 0.00008 0.00000 0.00026 0.00026 2.85272 R13 2.06005 -0.00002 0.00000 -0.00007 -0.00007 2.05998 R14 2.06005 -0.00002 0.00000 -0.00007 -0.00007 2.05998 R15 2.06005 -0.00002 0.00000 -0.00007 -0.00007 2.05998 R16 2.85246 0.00008 0.00000 0.00026 0.00026 2.85272 A1 1.92073 -0.00007 0.00000 -0.00044 -0.00044 1.92029 A2 1.92073 -0.00007 0.00000 -0.00044 -0.00044 1.92029 A3 1.90043 0.00007 0.00000 0.00045 0.00045 1.90088 A4 1.92073 -0.00007 0.00000 -0.00044 -0.00044 1.92029 A5 1.90043 0.00007 0.00000 0.00045 0.00045 1.90088 A6 1.90043 0.00007 0.00000 0.00045 0.00045 1.90088 A7 1.92073 -0.00007 0.00000 -0.00044 -0.00044 1.92029 A8 1.92073 -0.00007 0.00000 -0.00044 -0.00044 1.92029 A9 1.90043 0.00007 0.00000 0.00045 0.00045 1.90088 A10 1.92073 -0.00007 0.00000 -0.00044 -0.00044 1.92029 A11 1.90043 0.00007 0.00000 0.00045 0.00045 1.90088 A12 1.90043 0.00007 0.00000 0.00045 0.00045 1.90088 A13 1.92073 -0.00007 0.00000 -0.00044 -0.00044 1.92029 A14 1.92073 -0.00007 0.00000 -0.00044 -0.00044 1.92029 A15 1.90043 0.00007 0.00000 0.00045 0.00045 1.90088 A16 1.92073 -0.00007 0.00000 -0.00044 -0.00044 1.92029 A17 1.90043 0.00007 0.00000 0.00045 0.00045 1.90088 A18 1.90043 0.00007 0.00000 0.00045 0.00045 1.90088 A19 1.92073 -0.00007 0.00000 -0.00044 -0.00044 1.92029 A20 1.92073 -0.00007 0.00000 -0.00044 -0.00044 1.92029 A21 1.90043 0.00007 0.00000 0.00045 0.00045 1.90088 A22 1.92073 -0.00007 0.00000 -0.00044 -0.00044 1.92029 A23 1.90043 0.00007 0.00000 0.00045 0.00045 1.90088 A24 1.90043 0.00007 0.00000 0.00045 0.00045 1.90088 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D34 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.001171 0.001800 YES RMS Displacement 0.000452 0.001200 YES Predicted change in Energy=-4.304760D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5095 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.0901 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0901 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0901 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5095 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0901 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0901 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0901 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5095 -DE/DX = 0.0001 ! ! R13 R(13,14) 1.0901 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0901 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0901 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5095 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 110.0495 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 110.0495 -DE/DX = -0.0001 ! ! A3 A(2,1,17) 108.8865 -DE/DX = 0.0001 ! ! A4 A(3,1,4) 110.0495 -DE/DX = -0.0001 ! ! A5 A(3,1,17) 108.8865 -DE/DX = 0.0001 ! ! A6 A(4,1,17) 108.8865 -DE/DX = 0.0001 ! ! A7 A(6,5,7) 110.0495 -DE/DX = -0.0001 ! ! A8 A(6,5,8) 110.0495 -DE/DX = -0.0001 ! ! A9 A(6,5,17) 108.8865 -DE/DX = 0.0001 ! ! A10 A(7,5,8) 110.0495 -DE/DX = -0.0001 ! ! A11 A(7,5,17) 108.8865 -DE/DX = 0.0001 ! ! A12 A(8,5,17) 108.8865 -DE/DX = 0.0001 ! ! A13 A(10,9,11) 110.0495 -DE/DX = -0.0001 ! ! A14 A(10,9,12) 110.0495 -DE/DX = -0.0001 ! ! A15 A(10,9,17) 108.8865 -DE/DX = 0.0001 ! ! A16 A(11,9,12) 110.0495 -DE/DX = -0.0001 ! ! A17 A(11,9,17) 108.8865 -DE/DX = 0.0001 ! ! A18 A(12,9,17) 108.8865 -DE/DX = 0.0001 ! ! A19 A(14,13,15) 110.0495 -DE/DX = -0.0001 ! ! A20 A(14,13,16) 110.0495 -DE/DX = -0.0001 ! ! A21 A(14,13,17) 108.8865 -DE/DX = 0.0001 ! ! A22 A(15,13,16) 110.0495 -DE/DX = -0.0001 ! ! A23 A(15,13,17) 108.8865 -DE/DX = 0.0001 ! ! A24 A(16,13,17) 108.8865 -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) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.0 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -60.0 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -60.0 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.0 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 180.0 -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) -60.0 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 180.0 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 180.0 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 60.0 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.0 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -60.0 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 180.0 -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 1.509454 2 1 0 0.893254 -0.515721 1.862325 3 1 0 0.000000 1.031441 1.862325 4 1 0 -0.893254 -0.515721 1.862325 5 6 0 0.000000 -1.423127 -0.503151 6 1 0 -0.893254 -1.927724 -0.134549 7 1 0 0.000000 -1.412003 -1.593227 8 1 0 0.893254 -1.927724 -0.134549 9 6 0 -1.232464 0.711564 -0.503151 10 1 0 -1.222830 1.737443 -0.134549 11 1 0 -1.222830 0.706001 -1.593227 12 1 0 -2.116085 0.190281 -0.134549 13 6 0 1.232464 0.711564 -0.503151 14 1 0 2.116085 0.190281 -0.134549 15 1 0 1.222830 0.706002 -1.593227 16 1 0 1.222830 1.737443 -0.134549 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090132 0.000000 3 H 1.090132 1.786509 0.000000 4 H 1.090132 1.786509 1.786509 0.000000 5 C 2.464929 2.686404 3.408869 2.686404 0.000000 6 H 2.686404 3.028675 3.679954 2.445661 1.090132 7 H 3.408869 3.679954 4.232170 3.679954 1.090132 8 H 2.686404 2.445661 3.679954 3.028675 1.090132 9 C 2.464929 3.408869 2.686404 2.686404 2.464929 10 H 2.686404 3.679954 2.445661 3.028675 3.408869 11 H 3.408869 4.232170 3.679954 3.679954 2.686404 12 H 2.686404 3.679954 3.028675 2.445661 2.686404 13 C 2.464929 2.686404 2.686404 3.408869 2.464929 14 H 2.686404 2.445661 3.028675 3.679954 2.686404 15 H 3.408869 3.679954 3.679954 4.232170 2.686404 16 H 2.686404 3.028675 2.445661 3.679954 3.408869 17 N 1.509454 2.128879 2.128879 2.128879 1.509454 6 7 8 9 10 6 H 0.000000 7 H 1.786509 0.000000 8 H 1.786509 1.786509 0.000000 9 C 2.686404 2.686404 3.408869 0.000000 10 H 3.679954 3.679954 4.232170 1.090132 0.000000 11 H 3.028675 2.445661 3.679954 1.090132 1.786509 12 H 2.445661 3.028675 3.679954 1.090132 1.786509 13 C 3.408869 2.686404 2.686404 2.464929 2.686404 14 H 3.679954 3.028675 2.445661 3.408869 3.679954 15 H 3.679954 2.445661 3.028675 2.686404 3.028675 16 H 4.232170 3.679954 3.679954 2.686404 2.445661 17 N 2.128879 2.128879 2.128879 1.509454 2.128879 11 12 13 14 15 11 H 0.000000 12 H 1.786509 0.000000 13 C 2.686404 3.408869 0.000000 14 H 3.679954 4.232170 1.090132 0.000000 15 H 2.445661 3.679954 1.090132 1.786509 0.000000 16 H 3.028675 3.679954 1.090132 1.786509 1.786509 17 N 2.128879 2.128879 1.509454 2.128879 2.128879 16 17 16 H 0.000000 17 N 2.128879 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 0.871484 0.871484 0.871484 2 1 0 1.496298 0.233046 1.496298 3 1 0 1.496298 1.496298 0.233046 4 1 0 0.233046 1.496298 1.496298 5 6 0 -0.871484 -0.871484 0.871484 6 1 0 -1.496298 -0.233046 1.496298 7 1 0 -1.496298 -1.496298 0.233046 8 1 0 -0.233046 -1.496298 1.496298 9 6 0 -0.871484 0.871484 -0.871484 10 1 0 -0.233046 1.496298 -1.496298 11 1 0 -1.496298 0.233046 -1.496298 12 1 0 -1.496298 1.496298 -0.233046 13 6 0 0.871484 -0.871484 -0.871484 14 1 0 1.496298 -1.496298 -0.233046 15 1 0 0.233046 -1.496298 -1.496298 16 1 0 1.496298 -0.233046 -1.496298 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6173913 4.6173913 4.6173913 1|1| IMPERIAL COLLEGE-SKCH-135-044|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)| HW4717|21-May-2019|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom= connectivity||jun N(CH3)4 sym freq||1,1|C,-0.0000000014,0.0000000038,1 .50945443|H,0.8932542955,-0.5157206005,1.86232489|H,-0.0000000049,1.03 14412209,1.8623248848|H,-0.8932542958,-0.515720606,1.8623248883|C,0.00 00000048,-1.423127287,-0.5031514736|H,-0.8932542896,-1.9277236161,-0.1 345489067|H,0.0000000058,-1.4120030094,-1.5932270639|H,0.8932543016,-1 .9277236106,-0.134548905|C,-1.2324643834,0.7115636369,-0.5031514808|H, -1.2228304773,1.7374427137,-0.1345489174|H,-1.2228304727,0.7060014935, -1.593227071|H,-2.1160847682,0.1902808869,-0.1345489138|C,1.23246438,0 .7115636444,-0.5031514784|H,2.1160847673,0.1902808998,-0.1345489099|H, 1.2228304714,0.706001501,-1.5932270687|H,1.2228304669,1.7374427212,-0. 1345489151|N,0.,-0.0000000005,-0.0000000007||Version=EM64W-G09RevD.01| State=1-A1|HF=-214.1813266|RMSD=2.162e-009|RMSF=4.258e-005|Dipole=0.,0 .,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(N1),4C3(C1),6SGD(H2)]||@ The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 16:20:49 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: "\\icnas3.cc.ic.ac.uk\hw4717\Desktop\3rdyearlab\JUN_NCH3_4_FREQ.chk" -------------------- jun N(CH3)4 sym freq -------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0000000014,0.0000000038,1.50945443 H,0,0.8932542955,-0.5157206005,1.86232489 H,0,-0.0000000049,1.0314412209,1.8623248848 H,0,-0.8932542958,-0.515720606,1.8623248883 C,0,0.0000000048,-1.423127287,-0.5031514736 H,0,-0.8932542896,-1.9277236161,-0.1345489067 H,0,0.0000000058,-1.4120030094,-1.5932270639 H,0,0.8932543016,-1.9277236106,-0.134548905 C,0,-1.2324643834,0.7115636369,-0.5031514808 H,0,-1.2228304773,1.7374427137,-0.1345489174 H,0,-1.2228304727,0.7060014935,-1.593227071 H,0,-2.1160847682,0.1902808869,-0.1345489138 C,0,1.23246438,0.7115636444,-0.5031514784 H,0,2.1160847673,0.1902808998,-0.1345489099 H,0,1.2228304714,0.706001501,-1.5932270687 H,0,1.2228304669,1.7374427212,-0.1345489151 N,0,0.,-0.0000000005,-0.0000000007 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0901 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.5095 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0901 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0901 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0901 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.5095 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0901 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0901 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(9,17) 1.5095 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.0901 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0901 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0901 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.5095 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.0495 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.0495 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 108.8865 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.0495 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 108.8865 calculate D2E/DX2 analytically ! ! A6 A(4,1,17) 108.8865 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 110.0495 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 110.0495 calculate D2E/DX2 analytically ! ! A9 A(6,5,17) 108.8865 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 110.0495 calculate D2E/DX2 analytically ! ! A11 A(7,5,17) 108.8865 calculate D2E/DX2 analytically ! ! A12 A(8,5,17) 108.8865 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 110.0495 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 110.0495 calculate D2E/DX2 analytically ! ! A15 A(10,9,17) 108.8865 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 110.0495 calculate D2E/DX2 analytically ! ! A17 A(11,9,17) 108.8865 calculate D2E/DX2 analytically ! ! A18 A(12,9,17) 108.8865 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 110.0495 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 110.0495 calculate D2E/DX2 analytically ! ! A21 A(14,13,17) 108.8865 calculate D2E/DX2 analytically ! ! A22 A(15,13,16) 110.0495 calculate D2E/DX2 analytically ! ! A23 A(15,13,17) 108.8865 calculate D2E/DX2 analytically ! ! A24 A(16,13,17) 108.8865 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) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,17,13) -60.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,17,5) 180.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,17,9) -60.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,17,13) 60.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,17,5) -60.0 calculate D2E/DX2 analytically ! ! D8 D(4,1,17,9) 60.0 calculate D2E/DX2 analytically ! ! D9 D(4,1,17,13) 180.0 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) -60.0 calculate D2E/DX2 analytically ! ! D30 D(14,13,17,9) -180.0 calculate D2E/DX2 analytically ! ! D31 D(15,13,17,1) 180.0 calculate D2E/DX2 analytically ! ! D32 D(15,13,17,5) 60.0 calculate D2E/DX2 analytically ! ! D33 D(15,13,17,9) -60.0 calculate D2E/DX2 analytically ! ! D34 D(16,13,17,1) -60.0 calculate D2E/DX2 analytically ! ! D35 D(16,13,17,5) 180.0 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 1.509454 2 1 0 0.893254 -0.515721 1.862325 3 1 0 0.000000 1.031441 1.862325 4 1 0 -0.893254 -0.515721 1.862325 5 6 0 0.000000 -1.423127 -0.503151 6 1 0 -0.893254 -1.927724 -0.134549 7 1 0 0.000000 -1.412003 -1.593227 8 1 0 0.893254 -1.927724 -0.134549 9 6 0 -1.232464 0.711564 -0.503151 10 1 0 -1.222830 1.737443 -0.134549 11 1 0 -1.222830 0.706001 -1.593227 12 1 0 -2.116085 0.190281 -0.134549 13 6 0 1.232464 0.711564 -0.503151 14 1 0 2.116085 0.190281 -0.134549 15 1 0 1.222830 0.706002 -1.593227 16 1 0 1.222830 1.737443 -0.134549 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090132 0.000000 3 H 1.090132 1.786509 0.000000 4 H 1.090132 1.786509 1.786509 0.000000 5 C 2.464929 2.686404 3.408869 2.686404 0.000000 6 H 2.686404 3.028675 3.679954 2.445661 1.090132 7 H 3.408869 3.679954 4.232170 3.679954 1.090132 8 H 2.686404 2.445661 3.679954 3.028675 1.090132 9 C 2.464929 3.408869 2.686404 2.686404 2.464929 10 H 2.686404 3.679954 2.445661 3.028675 3.408869 11 H 3.408869 4.232170 3.679954 3.679954 2.686404 12 H 2.686404 3.679954 3.028675 2.445661 2.686404 13 C 2.464929 2.686404 2.686404 3.408869 2.464929 14 H 2.686404 2.445661 3.028675 3.679954 2.686404 15 H 3.408869 3.679954 3.679954 4.232170 2.686404 16 H 2.686404 3.028675 2.445661 3.679954 3.408869 17 N 1.509454 2.128879 2.128879 2.128879 1.509454 6 7 8 9 10 6 H 0.000000 7 H 1.786509 0.000000 8 H 1.786509 1.786509 0.000000 9 C 2.686404 2.686404 3.408869 0.000000 10 H 3.679954 3.679954 4.232170 1.090132 0.000000 11 H 3.028675 2.445661 3.679954 1.090132 1.786509 12 H 2.445661 3.028675 3.679954 1.090132 1.786509 13 C 3.408869 2.686404 2.686404 2.464929 2.686404 14 H 3.679954 3.028675 2.445661 3.408869 3.679954 15 H 3.679954 2.445661 3.028675 2.686404 3.028675 16 H 4.232170 3.679954 3.679954 2.686404 2.445661 17 N 2.128879 2.128879 2.128879 1.509454 2.128879 11 12 13 14 15 11 H 0.000000 12 H 1.786509 0.000000 13 C 2.686404 3.408869 0.000000 14 H 3.679954 4.232170 1.090132 0.000000 15 H 2.445661 3.679954 1.090132 1.786509 0.000000 16 H 3.028675 3.679954 1.090132 1.786509 1.786509 17 N 2.128879 2.128879 1.509454 2.128879 2.128879 16 17 16 H 0.000000 17 N 2.128879 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 0.871484 0.871484 0.871484 2 1 0 1.496298 0.233046 1.496298 3 1 0 1.496298 1.496298 0.233046 4 1 0 0.233046 1.496298 1.496298 5 6 0 -0.871484 -0.871484 0.871484 6 1 0 -1.496298 -0.233046 1.496298 7 1 0 -1.496298 -1.496298 0.233046 8 1 0 -0.233046 -1.496298 1.496298 9 6 0 -0.871484 0.871484 -0.871484 10 1 0 -0.233046 1.496298 -1.496298 11 1 0 -1.496298 0.233046 -1.496298 12 1 0 -1.496298 1.496298 -0.233046 13 6 0 0.871484 -0.871484 -0.871484 14 1 0 1.496298 -1.496298 -0.233046 15 1 0 0.233046 -1.496298 -1.496298 16 1 0 1.496298 -0.233046 -1.496298 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6173913 4.6173913 4.6173913 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 213.0902222478 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: "\\icnas3.cc.ic.ac.uk\hw4717\Desktop\3rdyearlab\JUN_NCH3_4_FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 0.000000 0.000000 0.707107 Ang= 90.00 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) = -214.181326631 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= 1.77D+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 4.55D-03. 12 vectors produced by pass 4 Test12= 2.00D-14 8.33D-09 XBig12= 2.14D-06 6.42D-04. 12 vectors produced by pass 5 Test12= 2.00D-14 8.33D-09 XBig12= 7.77D-09 2.60D-05. 11 vectors produced by pass 6 Test12= 2.00D-14 8.33D-09 XBig12= 2.12D-11 1.06D-06. 3 vectors produced by pass 7 Test12= 2.00D-14 8.33D-09 XBig12= 6.48D-14 3.96D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 47.61 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 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19644 -0.92556 -0.92556 -0.92556 -0.80747 Alpha occ. eigenvalues -- -0.69897 -0.69897 -0.69897 -0.62249 -0.62249 Alpha occ. eigenvalues -- -0.58036 -0.58036 -0.58036 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13306 -0.06863 -0.06662 -0.06662 -0.06662 Alpha virt. eigenvalues -- -0.02632 -0.02632 -0.02632 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00428 -0.00428 -0.00428 0.03888 0.03888 Alpha virt. eigenvalues -- 0.03888 0.29160 0.29160 0.29160 0.29673 Alpha virt. eigenvalues -- 0.29673 0.37126 0.44839 0.44839 0.44839 Alpha virt. eigenvalues -- 0.54822 0.54822 0.54822 0.62478 0.62478 Alpha virt. eigenvalues -- 0.62478 0.67852 0.67852 0.67852 0.67964 Alpha virt. eigenvalues -- 0.72996 0.73115 0.73115 0.73115 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77918 0.77918 0.77918 1.03589 Alpha virt. eigenvalues -- 1.03589 1.27497 1.27497 1.27497 1.30286 Alpha virt. eigenvalues -- 1.30286 1.30286 1.58814 1.61879 1.61879 Alpha virt. eigenvalues -- 1.61879 1.63906 1.63906 1.69273 1.69273 Alpha virt. eigenvalues -- 1.69273 1.82226 1.82226 1.82226 1.83659 Alpha virt. eigenvalues -- 1.86854 1.86854 1.86854 1.90598 1.91321 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92361 1.92361 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21827 2.21827 2.21827 Alpha virt. eigenvalues -- 2.40728 2.40728 2.44143 2.44143 2.44143 Alpha virt. eigenvalues -- 2.47232 2.47838 2.47838 2.47838 2.66413 Alpha virt. eigenvalues -- 2.66413 2.66413 2.71271 2.71271 2.75278 Alpha virt. eigenvalues -- 2.75278 2.75278 2.95994 3.03771 3.03771 Alpha virt. eigenvalues -- 3.03771 3.20528 3.20528 3.20528 3.23332 Alpha virt. eigenvalues -- 3.23332 3.23332 3.32451 3.32451 3.96308 Alpha virt. eigenvalues -- 4.31128 4.33171 4.33171 4.33171 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41433 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 -0.00037 -0.00021 -0.00021 -0.00021 4 2PY -0.00016 -0.00021 -0.00037 -0.00021 -0.00021 5 2PZ -0.00016 -0.00021 -0.00021 -0.00037 -0.00021 6 3S -0.00017 -0.00866 -0.00866 -0.00866 -0.00552 7 3PX 0.00004 0.00160 0.00002 0.00002 -0.00018 8 3PY 0.00004 0.00002 0.00160 0.00002 -0.00018 9 3PZ 0.00004 0.00002 0.00002 0.00160 -0.00018 10 4XX 0.00010 -0.00445 -0.00436 -0.00436 -0.00457 11 4YY 0.00010 -0.00436 -0.00445 -0.00436 -0.00457 12 4ZZ 0.00010 -0.00436 -0.00436 -0.00445 -0.00457 13 4XY 0.00010 -0.00008 -0.00008 0.00003 0.00001 14 4XZ 0.00010 -0.00008 0.00003 -0.00008 0.00001 15 4YZ 0.00010 0.00003 -0.00008 -0.00008 0.00001 16 2 H 1S -0.00002 -0.00006 0.00014 -0.00006 -0.00015 17 2S -0.00004 0.00096 0.00196 0.00096 0.00108 18 3PX 0.00004 -0.00002 0.00002 0.00009 0.00004 19 3PY 0.00002 -0.00008 -0.00011 -0.00008 -0.00003 20 3PZ 0.00004 0.00009 0.00002 -0.00002 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 -0.00002 0.00009 0.00002 0.00004 24 3PY 0.00004 0.00009 -0.00002 0.00002 0.00004 25 3PZ 0.00002 -0.00008 -0.00008 -0.00011 -0.00003 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 0.00002 -0.00011 -0.00008 -0.00008 -0.00003 29 3PY 0.00004 0.00002 -0.00002 0.00009 0.00004 30 3PZ 0.00004 0.00002 0.00009 -0.00002 0.00004 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 -0.00037 -0.00021 0.00021 0.00021 34 2PY 0.00016 -0.00021 -0.00037 0.00021 0.00021 35 2PZ -0.00016 0.00021 0.00021 -0.00037 -0.00021 36 3S -0.00017 0.00866 0.00866 -0.00866 -0.00552 37 3PX -0.00004 0.00160 0.00002 -0.00002 0.00018 38 3PY -0.00004 0.00002 0.00160 -0.00002 0.00018 39 3PZ 0.00004 -0.00002 -0.00002 0.00160 -0.00018 40 4XX 0.00010 0.00445 0.00436 -0.00436 -0.00457 41 4YY 0.00010 0.00436 0.00445 -0.00436 -0.00457 42 4ZZ 0.00010 0.00436 0.00436 -0.00445 -0.00457 43 4XY 0.00010 0.00008 0.00008 0.00003 0.00001 44 4XZ -0.00010 -0.00008 0.00003 0.00008 -0.00001 45 4YZ -0.00010 0.00003 -0.00008 0.00008 -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 -0.00002 0.00002 -0.00009 -0.00004 49 3PY -0.00002 -0.00008 -0.00011 0.00008 0.00003 50 3PZ 0.00004 -0.00009 -0.00002 -0.00002 0.00004 51 7 H 1S -0.00002 0.00006 0.00006 0.00014 -0.00015 52 2S -0.00004 -0.00096 -0.00096 0.00196 0.00108 53 3PX -0.00004 -0.00002 0.00009 -0.00002 -0.00004 54 3PY -0.00004 0.00009 -0.00002 -0.00002 -0.00004 55 3PZ 0.00002 0.00008 0.00008 -0.00011 -0.00003 56 8 H 1S -0.00002 -0.00014 0.00006 -0.00006 -0.00015 57 2S -0.00004 -0.00196 -0.00096 0.00096 0.00108 58 3PX -0.00002 -0.00011 -0.00008 0.00008 0.00003 59 3PY -0.00004 0.00002 -0.00002 -0.00009 -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 -0.00037 0.00021 -0.00021 0.00021 64 2PY -0.00016 0.00021 -0.00037 0.00021 -0.00021 65 2PZ 0.00016 -0.00021 0.00021 -0.00037 0.00021 66 3S -0.00017 0.00866 -0.00866 0.00866 -0.00552 67 3PX -0.00004 0.00160 -0.00002 0.00002 0.00018 68 3PY 0.00004 -0.00002 0.00160 -0.00002 -0.00018 69 3PZ -0.00004 0.00002 -0.00002 0.00160 0.00018 70 4XX 0.00010 0.00445 -0.00436 0.00436 -0.00457 71 4YY 0.00010 0.00436 -0.00445 0.00436 -0.00457 72 4ZZ 0.00010 0.00436 -0.00436 0.00445 -0.00457 73 4XY -0.00010 -0.00008 0.00008 0.00003 -0.00001 74 4XZ 0.00010 0.00008 0.00003 0.00008 0.00001 75 4YZ -0.00010 0.00003 0.00008 -0.00008 -0.00001 76 10 H 1S -0.00002 -0.00014 -0.00006 0.00006 -0.00015 77 2S -0.00004 -0.00196 0.00096 -0.00096 0.00108 78 3PX -0.00002 -0.00011 0.00008 -0.00008 0.00003 79 3PY 0.00004 -0.00002 -0.00002 -0.00009 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 -0.00002 -0.00002 0.00009 -0.00004 84 3PY 0.00002 0.00008 -0.00011 0.00008 -0.00003 85 3PZ -0.00004 0.00009 -0.00002 -0.00002 -0.00004 86 12 H 1S -0.00002 0.00006 -0.00006 -0.00014 -0.00015 87 2S -0.00004 -0.00096 0.00096 -0.00196 0.00108 88 3PX -0.00004 -0.00002 -0.00009 0.00002 -0.00004 89 3PY 0.00004 -0.00009 -0.00002 -0.00002 0.00004 90 3PZ -0.00002 -0.00008 0.00008 -0.00011 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 -0.00037 0.00021 0.00021 -0.00021 94 2PY 0.00016 0.00021 -0.00037 -0.00021 0.00021 95 2PZ 0.00016 0.00021 -0.00021 -0.00037 0.00021 96 3S -0.00017 -0.00866 0.00866 0.00866 -0.00552 97 3PX 0.00004 0.00160 -0.00002 -0.00002 -0.00018 98 3PY -0.00004 -0.00002 0.00160 0.00002 0.00018 99 3PZ -0.00004 -0.00002 0.00002 0.00160 0.00018 100 4XX 0.00010 -0.00445 0.00436 0.00436 -0.00457 101 4YY 0.00010 -0.00436 0.00445 0.00436 -0.00457 102 4ZZ 0.00010 -0.00436 0.00436 0.00445 -0.00457 103 4XY -0.00010 0.00008 -0.00008 0.00003 -0.00001 104 4XZ -0.00010 0.00008 0.00003 -0.00008 -0.00001 105 4YZ 0.00010 0.00003 0.00008 0.00008 0.00001 106 14 H 1S -0.00002 -0.00006 0.00006 -0.00014 -0.00015 107 2S -0.00004 0.00096 -0.00096 -0.00196 0.00108 108 3PX 0.00004 -0.00002 -0.00009 -0.00002 0.00004 109 3PY -0.00004 -0.00009 -0.00002 0.00002 -0.00004 110 3PZ -0.00002 0.00008 -0.00008 -0.00011 0.00003 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 0.00002 -0.00011 0.00008 0.00008 -0.00003 114 3PY -0.00004 -0.00002 -0.00002 0.00009 -0.00004 115 3PZ -0.00004 -0.00002 0.00009 -0.00002 -0.00004 116 16 H 1S -0.00002 -0.00006 -0.00014 0.00006 -0.00015 117 2S -0.00004 0.00096 -0.00196 -0.00096 0.00108 118 3PX 0.00004 -0.00002 -0.00002 -0.00009 0.00004 119 3PY -0.00002 0.00008 -0.00011 -0.00008 0.00003 120 3PZ -0.00004 -0.00009 0.00002 -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 0.00002 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 126 3S 0.00362 0.00000 0.00000 0.00000 0.00109 127 3PX 0.00000 0.00068 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00068 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00068 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 0.00000 0.00000 -0.00034 0.00000 134 4XZ 0.00000 0.00000 -0.00034 0.00000 0.00000 135 4YZ 0.00000 -0.00034 0.00000 0.00000 0.00000 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -1.19644 -0.92556 -0.92556 -0.92556 -0.80747 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 -0.04264 -0.02471 -0.02471 0.01934 -0.07179 4 2PY -0.04264 0.01934 -0.02471 -0.02471 -0.07179 5 2PZ -0.04264 -0.02471 0.01934 -0.02471 -0.07179 6 3S 0.03494 0.16339 0.16339 0.16339 -0.17542 7 3PX 0.00244 -0.00393 -0.00393 0.00263 -0.00967 8 3PY 0.00244 0.00263 -0.00393 -0.00393 -0.00967 9 3PZ 0.00244 -0.00393 0.00263 -0.00393 -0.00967 10 4XX -0.00045 -0.00268 -0.00268 -0.00773 0.00446 11 4YY -0.00045 -0.00773 -0.00268 -0.00268 0.00446 12 4ZZ -0.00045 -0.00268 -0.00773 -0.00268 0.00446 13 4XY 0.00746 0.00058 0.00301 0.00058 0.00792 14 4XZ 0.00746 0.00301 0.00058 0.00058 0.00792 15 4YZ 0.00746 0.00058 0.00058 0.00301 0.00792 16 2 H 1S 0.02342 0.04840 0.06941 0.06941 -0.07938 17 2S 0.00347 0.00743 0.01770 0.01770 -0.03231 18 3PX -0.00232 -0.00317 -0.00433 -0.00329 0.00271 19 3PY 0.00138 0.00361 0.00360 0.00360 -0.00416 20 3PZ -0.00232 -0.00317 -0.00329 -0.00433 0.00271 21 3 H 1S 0.02342 0.06941 0.04840 0.06941 -0.07938 22 2S 0.00347 0.01770 0.00743 0.01770 -0.03231 23 3PX -0.00232 -0.00433 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0.00000 -0.00106 0.04602 -0.06202 0.06202 57 2S 0.00000 0.00632 -0.27544 0.10719 -0.10719 58 3PX 0.00000 0.00043 -0.01892 -0.08923 0.08923 59 3PY -0.11904 -0.23204 -0.13274 0.08755 0.22220 60 3PZ -0.11904 -0.23788 0.12197 0.22220 0.08755 61 9 C 1S 0.00000 0.00000 0.00000 0.03644 -0.03644 62 2S 0.00000 0.00000 0.00000 0.36440 -0.36440 63 2PX 0.00000 -0.00236 0.10305 -0.04686 0.04686 64 2PY 0.02474 -0.09042 0.04948 0.04686 -0.01296 65 2PZ 0.02474 -0.08806 -0.05357 -0.01296 0.04686 66 3S 0.00000 0.00000 0.00000 -1.11437 1.11437 67 3PX 0.00000 -0.00515 0.22456 -0.18060 0.18060 68 3PY -0.36645 -0.19705 0.10782 0.18060 -0.78762 69 3PZ -0.36645 -0.19190 -0.11674 -0.78762 0.18060 70 4XX 0.00000 0.00005 -0.00208 -0.02591 0.02591 71 4YY 0.20750 -0.00182 0.00100 -0.02591 0.07434 72 4ZZ -0.20750 0.00177 0.00108 -0.07434 0.02591 73 4XY -0.14451 -0.17128 -0.10419 -0.10536 -0.11808 74 4XZ -0.14451 -0.17587 0.09623 -0.11808 -0.10536 75 4YZ 0.00000 -0.00460 0.20043 0.11808 -0.11808 76 10 H 1S 0.00000 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1S -0.03245 0.04039 -0.02210 0.06202 0.10591 117 2S 0.31591 -0.24170 0.13225 -0.10719 0.30676 118 3PX -0.20771 0.22456 0.14502 0.08755 -0.17851 119 3PY 0.22239 -0.01660 0.00908 0.08923 0.23118 120 3PZ 0.09614 0.00106 0.26732 0.22220 0.17851 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 -0.08563 125 2PZ 0.00000 0.00000 0.00000 -0.08563 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 -0.71763 129 3PZ 0.00000 0.00000 0.00000 -0.71763 0.00000 130 4XX 0.00000 -0.01254 0.54693 0.00000 0.00000 131 4YY 0.00000 0.47992 -0.26260 0.00000 0.00000 132 4ZZ 0.00000 -0.46738 -0.28433 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 -0.60848 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 -0.60848 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 (T2)--V (A1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 2.44143 2.47232 2.47838 2.47838 2.47838 1 1 C 1S -0.03644 -0.01236 0.02497 0.02497 0.02497 2 2S -0.36440 0.01411 -0.08727 -0.08727 -0.08727 3 2PX -0.01296 0.01473 0.06451 0.00598 0.06451 4 2PY -0.04686 0.01473 0.06451 0.06451 0.00598 5 2PZ -0.04686 0.01473 0.00598 0.06451 0.06451 6 3S 1.11437 0.13527 -0.52841 -0.52841 -0.52841 7 3PX -0.78762 0.17035 -0.01733 -0.00874 -0.01733 8 3PY -0.18060 0.17035 -0.01733 -0.01733 -0.00874 9 3PZ -0.18060 0.17035 -0.00874 -0.01733 -0.01733 10 4XX 0.07434 -0.01470 -0.08169 0.18737 -0.08169 11 4YY 0.02591 -0.01470 -0.08169 -0.08169 0.18737 12 4ZZ 0.02591 -0.01470 0.18737 -0.08169 -0.08169 13 4XY 0.11808 0.16348 -0.13850 -0.23938 -0.23938 14 4XZ 0.11808 0.16348 -0.23938 -0.23938 -0.13850 15 4YZ -0.10536 0.16348 -0.23938 -0.13850 -0.23938 16 2 H 1S -0.06202 0.02089 0.01534 0.01534 -0.03171 17 2S 0.10719 -0.08893 0.09132 0.09132 0.14858 18 3PX 0.22220 -0.11394 0.15118 -0.06831 0.09147 19 3PY 0.08923 -0.26789 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0.09147 -0.06831 60 3PZ -0.17851 -0.11394 -0.06831 -0.09147 -0.15118 61 9 C 1S 0.03644 -0.01236 -0.02497 -0.02497 0.02497 62 2S 0.36440 0.01411 0.08727 0.08727 -0.08727 63 2PX -0.01296 -0.01473 0.06451 0.00598 -0.06451 64 2PY 0.04686 0.01473 -0.06451 -0.06451 0.00598 65 2PZ -0.04686 -0.01473 0.00598 0.06451 -0.06451 66 3S -1.11437 0.13527 0.52841 0.52841 -0.52841 67 3PX -0.78762 -0.17035 -0.01733 -0.00874 0.01733 68 3PY 0.18060 0.17035 0.01733 0.01733 -0.00874 69 3PZ -0.18060 -0.17035 -0.00874 -0.01733 0.01733 70 4XX -0.07434 -0.01470 0.08169 -0.18737 -0.08169 71 4YY -0.02591 -0.01470 0.08169 0.08169 0.18737 72 4ZZ -0.02591 -0.01470 -0.18737 0.08169 -0.08169 73 4XY 0.11808 -0.16348 -0.13850 -0.23938 0.23938 74 4XZ -0.11808 0.16348 0.23938 0.23938 -0.13850 75 4YZ -0.10536 -0.16348 -0.23938 -0.13850 0.23938 76 10 H 1S 0.10591 0.02089 -0.01534 0.03171 0.01534 77 2S 0.30676 -0.08893 -0.09132 -0.14858 0.09132 78 3PX 0.23118 0.26789 0.22016 0.20725 -0.22016 79 3PY -0.17851 -0.11394 -0.15118 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-0.29866 -0.01811 30 3PZ 0.14872 0.26912 -0.29866 -0.28617 0.01811 31 5 C 1S 0.05673 0.05673 0.00000 0.00000 0.00000 32 2S -0.44407 -0.44407 0.00000 0.00000 0.00000 33 2PX 0.18707 0.03550 -0.31292 0.31292 0.00000 34 2PY 0.03550 0.18707 0.31292 0.00000 0.31292 35 2PZ -0.18707 -0.18707 0.00000 0.31292 0.31292 36 3S -0.38477 -0.38477 0.00000 0.00000 0.00000 37 3PX 0.18539 0.13526 -0.36034 0.36034 0.00000 38 3PY 0.13526 0.18539 0.36034 0.00000 0.36034 39 3PZ -0.18539 -0.18539 0.00000 0.36034 0.36034 40 4XX 0.03520 0.12602 -0.02444 0.02444 0.00000 41 4YY 0.12602 0.03520 0.02444 0.00000 0.02444 42 4ZZ 0.03520 0.03520 0.00000 -0.02444 -0.02444 43 4XY 0.25894 0.25894 0.00000 -0.40207 -0.40207 44 4XZ -0.11966 -0.25894 -0.40207 0.00000 -0.40207 45 4YZ -0.25894 -0.11966 0.40207 -0.40207 0.00000 46 6 H 1S 0.21868 0.12651 -0.35495 0.00000 -0.35495 47 2S 0.30819 0.18776 -0.34220 0.00000 -0.34220 48 3PX 0.26912 0.19962 -0.28617 -0.01811 -0.29866 49 3PY -0.31483 -0.14966 0.29136 0.00000 0.29136 50 3PZ 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-0.29136 91 13 C 1S 0.05673 -0.05673 0.00000 0.00000 0.00000 92 2S -0.44407 0.44407 0.00000 0.00000 0.00000 93 2PX -0.18707 0.03550 -0.31292 -0.31292 0.00000 94 2PY 0.03550 -0.18707 -0.31292 0.00000 -0.31292 95 2PZ 0.18707 -0.18707 0.00000 -0.31292 0.31292 96 3S -0.38477 0.38477 0.00000 0.00000 0.00000 97 3PX -0.18539 0.13526 -0.36034 -0.36034 0.00000 98 3PY 0.13526 -0.18539 -0.36034 0.00000 -0.36034 99 3PZ 0.18539 -0.18539 0.00000 -0.36034 0.36034 100 4XX 0.03520 -0.12602 0.02444 0.02444 0.00000 101 4YY 0.12602 -0.03520 -0.02444 0.00000 -0.02444 102 4ZZ 0.03520 -0.03520 0.00000 -0.02444 0.02444 103 4XY -0.25894 0.25894 0.00000 0.40207 -0.40207 104 4XZ -0.11966 0.25894 0.40207 0.00000 0.40207 105 4YZ 0.25894 -0.11966 0.40207 0.40207 0.00000 106 14 H 1S 0.12651 -0.12651 0.00000 0.35495 -0.35495 107 2S 0.18776 -0.18776 0.00000 0.34220 -0.34220 108 3PX -0.14872 0.19962 0.01811 -0.28617 0.29866 109 3PY 0.19962 -0.14872 0.01811 0.29866 -0.28617 110 3PZ -0.14966 0.14966 0.00000 -0.29136 0.29136 111 15 H 1S 0.12651 -0.21868 -0.35495 -0.35495 0.00000 112 2S 0.18776 -0.30819 -0.34220 -0.34220 0.00000 113 3PX 0.14966 -0.31483 -0.29136 -0.29136 0.00000 114 3PY 0.19962 -0.26912 -0.28617 -0.29866 0.01811 115 3PZ 0.14872 -0.26912 -0.29866 -0.28617 -0.01811 116 16 H 1S 0.21868 -0.12651 0.35495 0.00000 0.35495 117 2S 0.30819 -0.18776 0.34220 0.00000 0.34220 118 3PX -0.26912 0.19962 -0.28617 0.01811 -0.29866 119 3PY -0.31483 0.14966 -0.29136 0.00000 -0.29136 120 3PZ 0.26912 -0.14872 0.29866 0.01811 0.28617 121 17 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.12554 0.00000 0.00000 0.00000 124 2PY 0.12554 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.35942 0.00000 0.00000 0.00000 128 3PY 0.35942 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.34983 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.34983 0.00000 0.00000 0.00000 126 127 128 129 130 (T2)--V (T2)--V (T2)--V (E)--V (E)--V Eigenvalues -- 3.23332 3.23332 3.23332 3.32451 3.32451 1 1 C 1S -0.01842 -0.01842 -0.01842 0.00000 0.00000 2 2S -0.00389 -0.00389 -0.00389 0.00000 0.00000 3 2PX 0.10551 0.10551 -0.41008 0.26111 0.22494 4 2PY -0.41008 0.10551 0.10551 -0.32536 0.11366 5 2PZ 0.10551 -0.41008 0.10551 0.06425 -0.33860 6 3S 0.30678 0.30678 0.30678 0.00000 0.00000 7 3PX 0.00257 0.00257 -0.33718 0.20529 0.17685 8 3PY -0.33718 0.00257 0.00257 -0.25581 0.08936 9 3PZ 0.00257 -0.33718 0.00257 0.05051 -0.26621 10 4XX -0.06853 -0.06853 -0.04300 0.03019 0.02600 11 4YY -0.04300 -0.06853 -0.06853 -0.03761 0.01314 12 4ZZ -0.06853 -0.04300 -0.06853 0.00743 -0.03914 13 4XY -0.14477 0.55100 -0.14477 -0.09685 0.51042 14 4XZ 0.55100 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-0.27540 -0.20940 0.05306 -0.31587 55 3PZ -0.19124 -0.26637 -0.19124 0.06442 -0.33949 56 8 H 1S -0.22536 0.22536 0.36256 0.29621 0.25518 57 2S -0.14620 0.14620 0.22203 0.25437 0.21913 58 3PX 0.19124 -0.19124 -0.26637 -0.26180 -0.22553 59 3PY -0.22318 0.20940 0.27540 0.23820 0.21412 60 3PZ 0.20940 -0.22318 -0.27540 -0.24702 -0.20388 61 9 C 1S -0.01842 0.01842 0.01842 0.00000 0.00000 62 2S -0.00389 0.00389 0.00389 0.00000 0.00000 63 2PX -0.10551 0.10551 -0.41008 -0.26111 -0.22494 64 2PY -0.41008 -0.10551 -0.10551 -0.32536 0.11366 65 2PZ -0.10551 -0.41008 0.10551 -0.06425 0.33860 66 3S 0.30678 -0.30678 -0.30678 0.00000 0.00000 67 3PX -0.00257 0.00257 -0.33718 -0.20529 -0.17685 68 3PY -0.33718 -0.00257 -0.00257 -0.25581 0.08936 69 3PZ -0.00257 -0.33718 0.00257 -0.05051 0.26621 70 4XX -0.06853 0.06853 0.04300 0.03019 0.02600 71 4YY -0.04300 0.06853 0.06853 -0.03761 0.01314 72 4ZZ -0.06853 0.04300 0.06853 0.00743 -0.03914 73 4XY 0.14477 0.55100 -0.14477 0.09685 -0.51042 74 4XZ 0.55100 0.14477 0.14477 0.49046 -0.17133 75 4YZ 0.14477 -0.14477 0.55100 0.39361 0.33909 76 10 H 1S 0.22536 -0.22536 0.36256 0.29621 0.25518 77 2S 0.14620 -0.14620 0.22203 0.25437 0.21913 78 3PX -0.19124 0.19124 -0.26637 -0.26180 -0.22553 79 3PY -0.22318 0.20940 -0.27540 -0.23820 -0.21412 80 3PZ 0.20940 -0.22318 0.27540 0.24702 0.20388 81 11 H 1S -0.36256 -0.22536 -0.22536 -0.36910 0.12894 82 2S -0.22203 -0.14620 -0.14620 -0.31696 0.11072 83 3PX -0.27540 -0.20940 -0.22318 -0.30008 0.11198 84 3PY -0.26637 -0.19124 -0.19124 -0.32622 0.11396 85 3PZ -0.27540 -0.22318 -0.20940 -0.30453 0.09923 86 12 H 1S 0.22536 0.36256 -0.22536 0.07289 -0.38412 87 2S 0.14620 0.22203 -0.14620 0.06259 -0.32986 88 3PX 0.20940 0.27540 -0.22318 0.06633 -0.31335 89 3PY -0.22318 -0.27540 0.20940 -0.05306 0.31587 90 3PZ -0.19124 -0.26637 0.19124 -0.06442 0.33949 91 13 C 1S 0.01842 0.01842 -0.01842 0.00000 0.00000 92 2S 0.00389 0.00389 -0.00389 0.00000 0.00000 93 2PX -0.10551 -0.10551 -0.41008 0.26111 0.22494 94 2PY 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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 0.69695 4 2PY 0.69695 5 2PZ 0.69695 6 3S 0.60776 7 3PX 0.27017 8 3PY 0.27017 9 3PZ 0.27017 10 4XX -0.01203 11 4YY -0.01203 12 4ZZ -0.01203 13 4XY 0.01189 14 4XZ 0.01189 15 4YZ 0.01189 16 2 H 1S 0.52578 17 2S 0.28071 18 3PX 0.00421 19 3PY 0.00345 20 3PZ 0.00421 21 3 H 1S 0.52578 22 2S 0.28071 23 3PX 0.00421 24 3PY 0.00421 25 3PZ 0.00345 26 4 H 1S 0.52578 27 2S 0.28071 28 3PX 0.00345 29 3PY 0.00421 30 3PZ 0.00421 31 5 C 1S 1.99207 32 2S 0.69483 33 2PX 0.69695 34 2PY 0.69695 35 2PZ 0.69695 36 3S 0.60776 37 3PX 0.27017 38 3PY 0.27017 39 3PZ 0.27017 40 4XX -0.01203 41 4YY -0.01203 42 4ZZ -0.01203 43 4XY 0.01189 44 4XZ 0.01189 45 4YZ 0.01189 46 6 H 1S 0.52578 47 2S 0.28071 48 3PX 0.00421 49 3PY 0.00345 50 3PZ 0.00421 51 7 H 1S 0.52578 52 2S 0.28071 53 3PX 0.00421 54 3PY 0.00421 55 3PZ 0.00345 56 8 H 1S 0.52578 57 2S 0.28071 58 3PX 0.00345 59 3PY 0.00421 60 3PZ 0.00421 61 9 C 1S 1.99207 62 2S 0.69483 63 2PX 0.69695 64 2PY 0.69695 65 2PZ 0.69695 66 3S 0.60776 67 3PX 0.27017 68 3PY 0.27017 69 3PZ 0.27017 70 4XX -0.01203 71 4YY -0.01203 72 4ZZ -0.01203 73 4XY 0.01189 74 4XZ 0.01189 75 4YZ 0.01189 76 10 H 1S 0.52578 77 2S 0.28071 78 3PX 0.00345 79 3PY 0.00421 80 3PZ 0.00421 81 11 H 1S 0.52578 82 2S 0.28071 83 3PX 0.00421 84 3PY 0.00345 85 3PZ 0.00421 86 12 H 1S 0.52578 87 2S 0.28071 88 3PX 0.00421 89 3PY 0.00421 90 3PZ 0.00345 91 13 C 1S 1.99207 92 2S 0.69483 93 2PX 0.69695 94 2PY 0.69695 95 2PZ 0.69695 96 3S 0.60776 97 3PX 0.27017 98 3PY 0.27017 99 3PZ 0.27017 100 4XX -0.01203 101 4YY -0.01203 102 4ZZ -0.01203 103 4XY 0.01189 104 4XZ 0.01189 105 4YZ 0.01189 106 14 H 1S 0.52578 107 2S 0.28071 108 3PX 0.00421 109 3PY 0.00421 110 3PZ 0.00345 111 15 H 1S 0.52578 112 2S 0.28071 113 3PX 0.00345 114 3PY 0.00421 115 3PZ 0.00421 116 16 H 1S 0.52578 117 2S 0.28071 118 3PX 0.00421 119 3PY 0.00345 120 3PZ 0.00421 121 17 N 1S 1.99176 122 2S 0.77959 123 2PX 0.82469 124 2PY 0.82469 125 2PZ 0.82469 126 3S 0.88670 127 3PX 0.41440 128 3PY 0.41440 129 3PZ 0.41440 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 4.928621 0.390125 0.390125 0.390125 -0.045896 -0.002990 2 H 0.390125 0.499867 -0.023035 -0.023035 -0.002990 -0.000389 3 H 0.390125 -0.023035 0.499867 -0.023035 0.003863 0.000011 4 H 0.390125 -0.023035 -0.023035 0.499867 -0.002990 0.003156 5 C -0.045896 -0.002990 0.003863 -0.002990 4.928621 0.390125 6 H -0.002990 -0.000389 0.000011 0.003156 0.390125 0.499867 7 H 0.003863 0.000011 -0.000192 0.000011 0.390125 -0.023035 8 H -0.002990 0.003156 0.000011 -0.000389 0.390125 -0.023035 9 C -0.045896 0.003863 -0.002990 -0.002990 -0.045896 -0.002990 10 H -0.002990 0.000011 0.003156 -0.000389 0.003863 0.000011 11 H 0.003863 -0.000192 0.000011 0.000011 -0.002990 -0.000389 12 H -0.002990 0.000011 -0.000389 0.003156 -0.002990 0.003156 13 C -0.045896 -0.002990 -0.002990 0.003863 -0.045896 0.003863 14 H -0.002990 0.003156 -0.000389 0.000011 -0.002990 0.000011 15 H 0.003863 0.000011 0.000011 -0.000192 -0.002990 0.000011 16 H -0.002990 -0.000389 0.003156 0.000011 0.003863 -0.000192 17 N 0.240653 -0.028838 -0.028838 -0.028838 0.240653 -0.028838 7 8 9 10 11 12 1 C 0.003863 -0.002990 -0.045896 -0.002990 0.003863 -0.002990 2 H 0.000011 0.003156 0.003863 0.000011 -0.000192 0.000011 3 H -0.000192 0.000011 -0.002990 0.003156 0.000011 -0.000389 4 H 0.000011 -0.000389 -0.002990 -0.000389 0.000011 0.003156 5 C 0.390125 0.390125 -0.045896 0.003863 -0.002990 -0.002990 6 H -0.023035 -0.023035 -0.002990 0.000011 -0.000389 0.003156 7 H 0.499867 -0.023035 -0.002990 0.000011 0.003156 -0.000389 8 H -0.023035 0.499867 0.003863 -0.000192 0.000011 0.000011 9 C -0.002990 0.003863 4.928621 0.390125 0.390125 0.390125 10 H 0.000011 -0.000192 0.390125 0.499867 -0.023035 -0.023035 11 H 0.003156 0.000011 0.390125 -0.023035 0.499867 -0.023035 12 H -0.000389 0.000011 0.390125 -0.023035 -0.023035 0.499867 13 C -0.002990 -0.002990 -0.045896 -0.002990 -0.002990 0.003863 14 H -0.000389 0.003156 0.003863 0.000011 0.000011 -0.000192 15 H 0.003156 -0.000389 -0.002990 -0.000389 0.003156 0.000011 16 H 0.000011 0.000011 -0.002990 0.003156 -0.000389 0.000011 17 N -0.028838 -0.028838 0.240653 -0.028838 -0.028838 -0.028838 13 14 15 16 17 1 C -0.045896 -0.002990 0.003863 -0.002990 0.240653 2 H -0.002990 0.003156 0.000011 -0.000389 -0.028838 3 H -0.002990 -0.000389 0.000011 0.003156 -0.028838 4 H 0.003863 0.000011 -0.000192 0.000011 -0.028838 5 C -0.045896 -0.002990 -0.002990 0.003863 0.240653 6 H 0.003863 0.000011 0.000011 -0.000192 -0.028838 7 H -0.002990 -0.000389 0.003156 0.000011 -0.028838 8 H -0.002990 0.003156 -0.000389 0.000011 -0.028838 9 C -0.045896 0.003863 -0.002990 -0.002990 0.240653 10 H -0.002990 0.000011 -0.000389 0.003156 -0.028838 11 H -0.002990 0.000011 0.003156 -0.000389 -0.028838 12 H 0.003863 -0.000192 0.000011 0.000011 -0.028838 13 C 4.928621 0.390125 0.390125 0.390125 0.240653 14 H 0.390125 0.499867 -0.023035 -0.023035 -0.028838 15 H 0.390125 -0.023035 0.499867 -0.023035 -0.028838 16 H 0.390125 -0.023035 -0.023035 0.499867 -0.028838 17 N 0.240653 -0.028838 -0.028838 -0.028838 6.780792 Mulliken charges: 1 1 C -0.195612 2 H 0.181650 3 H 0.181650 4 H 0.181650 5 C -0.195612 6 H 0.181650 7 H 0.181650 8 H 0.181650 9 C -0.195612 10 H 0.181650 11 H 0.181650 12 H 0.181650 13 C -0.195612 14 H 0.181650 15 H 0.181650 16 H 0.181650 17 N -0.397347 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349337 5 C 0.349337 9 C 0.349337 13 C 0.349337 17 N -0.397347 APT charges: 1 1 C 0.190522 2 H 0.049958 3 H 0.049958 4 H 0.049958 5 C 0.190522 6 H 0.049958 7 H 0.049958 8 H 0.049958 9 C 0.190522 10 H 0.049958 11 H 0.049958 12 H 0.049958 13 C 0.190522 14 H 0.049958 15 H 0.049958 16 H 0.049958 17 N -0.361585 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340396 5 C 0.340396 9 C 0.340396 13 C 0.340396 17 N -0.361585 Electronic spatial extent (au): = 447.1187 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= -25.8374 YY= -25.8374 ZZ= -25.8374 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= 0.9855 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.0896 YYYY= -181.0896 ZZZZ= -181.0896 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.9824 XXZZ= -53.9824 YYZZ= -53.9824 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.130902222478D+02 E-N=-9.116408970107D+02 KE= 2.120120819972D+02 Symmetry A KE= 8.621765268433D+01 Symmetry B1 KE= 4.193147643762D+01 Symmetry B2 KE= 4.193147643762D+01 Symmetry B3 KE= 4.193147643762D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.648792 21.960535 2 (T2)--O -10.414351 15.884878 3 (T2)--O -10.414351 15.884878 4 (T2)--O -10.414351 15.884878 5 (A1)--O -10.414333 15.880947 6 (A1)--O -1.196439 1.779377 7 (T2)--O -0.925563 1.425065 8 (T2)--O -0.925563 1.425065 9 (T2)--O -0.925563 1.425065 10 (A1)--O -0.807466 1.477563 11 (T2)--O -0.698966 1.209718 12 (T2)--O -0.698966 1.209718 13 (T2)--O -0.698966 1.209718 14 (E)--O -0.622485 1.005202 15 (E)--O -0.622485 1.005202 16 (T1)--O -0.580359 1.123535 17 (T1)--O -0.580359 1.123535 18 (T1)--O -0.580359 1.123535 19 (T2)--O -0.579342 1.322543 20 (T2)--O -0.579342 1.322543 21 (T2)--O -0.579342 1.322543 22 (A1)--V -0.133062 1.097856 23 (A1)--V -0.068628 1.893740 24 (T2)--V -0.066619 1.237107 25 (T2)--V -0.066619 1.237107 26 (T2)--V -0.066619 1.237107 27 (T2)--V -0.026319 1.422976 28 (T2)--V -0.026319 1.422976 29 (T2)--V -0.026319 1.422976 30 (E)--V -0.011609 0.925489 31 (E)--V -0.011609 0.925489 32 (T2)--V -0.004276 1.250452 33 (T2)--V -0.004276 1.250452 34 (T2)--V -0.004276 1.250452 35 (T1)--V 0.038884 1.082392 36 (T1)--V 0.038884 1.082392 37 (T1)--V 0.038884 1.082392 38 (T2)--V 0.291601 1.860655 39 (T2)--V 0.291601 1.860655 40 (T2)--V 0.291601 1.860655 41 (E)--V 0.296734 1.612276 42 (E)--V 0.296734 1.612276 43 (A1)--V 0.371260 2.562165 44 (T2)--V 0.448392 1.799494 45 (T2)--V 0.448392 1.799494 46 (T2)--V 0.448392 1.799494 47 (T2)--V 0.548220 2.690465 48 (T2)--V 0.548220 2.690465 49 (T2)--V 0.548220 2.690465 50 (T1)--V 0.624784 2.184264 51 (T1)--V 0.624784 2.184264 52 (T1)--V 0.624784 2.184264 53 (T1)--V 0.678524 2.039273 54 (T1)--V 0.678524 2.039273 55 (T1)--V 0.678524 2.039273 56 (A1)--V 0.679640 2.464635 57 (A1)--V 0.729962 2.009081 58 (T2)--V 0.731146 2.542659 59 (T2)--V 0.731146 2.542659 60 (T2)--V 0.731146 2.542659 61 (E)--V 0.738259 2.409696 62 (E)--V 0.738259 2.409696 63 (T2)--V 0.779184 2.515069 64 (T2)--V 0.779184 2.515069 65 (T2)--V 0.779184 2.515069 66 (E)--V 1.035888 2.366822 67 (E)--V 1.035888 2.366822 68 (T2)--V 1.274967 2.475886 69 (T2)--V 1.274967 2.475886 70 (T2)--V 1.274967 2.475886 71 (T1)--V 1.302857 2.559939 72 (T1)--V 1.302857 2.559939 73 (T1)--V 1.302857 2.559939 74 (A1)--V 1.588137 3.270499 75 (T2)--V 1.618787 3.118455 76 (T2)--V 1.618787 3.118455 77 (T2)--V 1.618787 3.118455 78 (E)--V 1.639061 2.948541 79 (E)--V 1.639061 2.948541 80 (T2)--V 1.692726 3.372526 81 (T2)--V 1.692726 3.372526 82 (T2)--V 1.692726 3.372526 83 (T1)--V 1.822258 2.892463 84 (T1)--V 1.822258 2.892463 85 (T1)--V 1.822258 2.892463 86 (A2)--V 1.836590 2.834265 87 (T2)--V 1.868542 3.234733 88 (T2)--V 1.868542 3.234733 89 (T2)--V 1.868542 3.234733 90 (A1)--V 1.905980 3.698766 91 (T1)--V 1.913211 3.202541 92 (T1)--V 1.913211 3.202541 93 (T1)--V 1.913211 3.202541 94 (E)--V 1.923610 3.138798 95 (E)--V 1.923610 3.138798 96 (T2)--V 2.104983 3.465589 97 (T2)--V 2.104983 3.465589 98 (T2)--V 2.104983 3.465589 99 (T1)--V 2.218273 3.347433 100 (T1)--V 2.218273 3.347433 101 (T1)--V 2.218273 3.347433 102 (E)--V 2.407283 3.679770 103 (E)--V 2.407283 3.679770 104 (T2)--V 2.441427 3.627759 105 (T2)--V 2.441427 3.627759 106 (T2)--V 2.441427 3.627759 107 (A1)--V 2.472324 3.568651 108 (T2)--V 2.478379 3.769340 109 (T2)--V 2.478379 3.769340 110 (T2)--V 2.478379 3.769340 111 (T1)--V 2.664132 3.788515 112 (T1)--V 2.664132 3.788515 113 (T1)--V 2.664132 3.788515 114 (E)--V 2.712709 4.020635 115 (E)--V 2.712709 4.020635 116 (T2)--V 2.752784 4.201733 117 (T2)--V 2.752784 4.201733 118 (T2)--V 2.752784 4.201733 119 (A1)--V 2.959937 4.909615 120 (T2)--V 3.037706 4.951559 121 (T2)--V 3.037706 4.951559 122 (T2)--V 3.037706 4.951559 123 (T1)--V 3.205284 5.056819 124 (T1)--V 3.205284 5.056819 125 (T1)--V 3.205284 5.056819 126 (T2)--V 3.233317 5.099233 127 (T2)--V 3.233317 5.099233 128 (T2)--V 3.233317 5.099233 129 (E)--V 3.324515 5.147304 130 (E)--V 3.324515 5.147304 131 (A1)--V 3.963079 10.541042 132 (A1)--V 4.311284 10.095608 133 (T2)--V 4.331714 10.115439 134 (T2)--V 4.331714 10.115439 135 (T2)--V 4.331714 10.115439 Total kinetic energy from orbitals= 2.120120819972D+02 Exact polarizability: 47.614 0.000 47.614 0.000 0.000 47.614 Approx polarizability: 63.538 0.000 63.538 0.000 0.000 63.538 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: jun N(CH3)4 sym 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 -10.29165 2 C 1 S Val( 2S) 1.11517 -0.47637 3 C 1 S Ryd( 3S) 0.00132 1.10835 4 C 1 S Ryd( 4S) 0.00001 4.13166 5 C 1 px Val( 2p) 1.11809 -0.28836 6 C 1 px Ryd( 3p) 0.00313 0.48238 7 C 1 py Val( 2p) 1.11809 -0.28836 8 C 1 py Ryd( 3p) 0.00313 0.48238 9 C 1 pz Val( 2p) 1.11809 -0.28836 10 C 1 pz Ryd( 3p) 0.00313 0.48238 11 C 1 dxy Ryd( 3d) 0.00114 2.26510 12 C 1 dxz Ryd( 3d) 0.00114 2.26510 13 C 1 dyz Ryd( 3d) 0.00114 2.26510 14 C 1 dx2y2 Ryd( 3d) 0.00017 1.85426 15 C 1 dz2 Ryd( 3d) 0.00017 1.85426 16 H 2 S Val( 1S) 0.72993 -0.09190 17 H 2 S Ryd( 2S) 0.00050 0.47455 18 H 2 px Ryd( 2p) 0.00019 2.37459 19 H 2 py Ryd( 2p) 0.00012 2.35344 20 H 2 pz Ryd( 2p) 0.00019 2.37459 21 H 3 S Val( 1S) 0.72993 -0.09190 22 H 3 S Ryd( 2S) 0.00050 0.47455 23 H 3 px Ryd( 2p) 0.00019 2.37459 24 H 3 py Ryd( 2p) 0.00019 2.37459 25 H 3 pz Ryd( 2p) 0.00012 2.35344 26 H 4 S Val( 1S) 0.72993 -0.09190 27 H 4 S Ryd( 2S) 0.00050 0.47455 28 H 4 px Ryd( 2p) 0.00012 2.35344 29 H 4 py Ryd( 2p) 0.00019 2.37459 30 H 4 pz Ryd( 2p) 0.00019 2.37459 31 C 5 S Cor( 1S) 1.99947 -10.29165 32 C 5 S Val( 2S) 1.11517 -0.47637 33 C 5 S Ryd( 3S) 0.00132 1.10835 34 C 5 S Ryd( 4S) 0.00001 4.13166 35 C 5 px Val( 2p) 1.11809 -0.28836 36 C 5 px Ryd( 3p) 0.00313 0.48238 37 C 5 py Val( 2p) 1.11809 -0.28836 38 C 5 py Ryd( 3p) 0.00313 0.48238 39 C 5 pz Val( 2p) 1.11809 -0.28836 40 C 5 pz Ryd( 3p) 0.00313 0.48238 41 C 5 dxy Ryd( 3d) 0.00114 2.26510 42 C 5 dxz Ryd( 3d) 0.00114 2.26510 43 C 5 dyz Ryd( 3d) 0.00114 2.26510 44 C 5 dx2y2 Ryd( 3d) 0.00017 1.85426 45 C 5 dz2 Ryd( 3d) 0.00017 1.85426 46 H 6 S Val( 1S) 0.72993 -0.09190 47 H 6 S Ryd( 2S) 0.00050 0.47455 48 H 6 px Ryd( 2p) 0.00019 2.37459 49 H 6 py Ryd( 2p) 0.00012 2.35344 50 H 6 pz Ryd( 2p) 0.00019 2.37459 51 H 7 S Val( 1S) 0.72993 -0.09190 52 H 7 S Ryd( 2S) 0.00050 0.47455 53 H 7 px Ryd( 2p) 0.00019 2.37459 54 H 7 py Ryd( 2p) 0.00019 2.37459 55 H 7 pz Ryd( 2p) 0.00012 2.35344 56 H 8 S Val( 1S) 0.72993 -0.09190 57 H 8 S Ryd( 2S) 0.00050 0.47455 58 H 8 px Ryd( 2p) 0.00012 2.35344 59 H 8 py Ryd( 2p) 0.00019 2.37459 60 H 8 pz Ryd( 2p) 0.00019 2.37459 61 C 9 S Cor( 1S) 1.99947 -10.29165 62 C 9 S Val( 2S) 1.11517 -0.47637 63 C 9 S Ryd( 3S) 0.00132 1.10835 64 C 9 S Ryd( 4S) 0.00001 4.13166 65 C 9 px Val( 2p) 1.11809 -0.28836 66 C 9 px Ryd( 3p) 0.00313 0.48238 67 C 9 py Val( 2p) 1.11809 -0.28836 68 C 9 py Ryd( 3p) 0.00313 0.48238 69 C 9 pz Val( 2p) 1.11809 -0.28836 70 C 9 pz Ryd( 3p) 0.00313 0.48238 71 C 9 dxy Ryd( 3d) 0.00114 2.26510 72 C 9 dxz Ryd( 3d) 0.00114 2.26510 73 C 9 dyz Ryd( 3d) 0.00114 2.26510 74 C 9 dx2y2 Ryd( 3d) 0.00017 1.85426 75 C 9 dz2 Ryd( 3d) 0.00017 1.85426 76 H 10 S Val( 1S) 0.72993 -0.09190 77 H 10 S Ryd( 2S) 0.00050 0.47455 78 H 10 px Ryd( 2p) 0.00012 2.35344 79 H 10 py Ryd( 2p) 0.00019 2.37459 80 H 10 pz Ryd( 2p) 0.00019 2.37459 81 H 11 S Val( 1S) 0.72993 -0.09190 82 H 11 S Ryd( 2S) 0.00050 0.47455 83 H 11 px Ryd( 2p) 0.00019 2.37459 84 H 11 py Ryd( 2p) 0.00012 2.35344 85 H 11 pz Ryd( 2p) 0.00019 2.37459 86 H 12 S Val( 1S) 0.72993 -0.09190 87 H 12 S Ryd( 2S) 0.00050 0.47455 88 H 12 px Ryd( 2p) 0.00019 2.37459 89 H 12 py Ryd( 2p) 0.00019 2.37459 90 H 12 pz Ryd( 2p) 0.00012 2.35344 91 C 13 S Cor( 1S) 1.99947 -10.29165 92 C 13 S Val( 2S) 1.11517 -0.47637 93 C 13 S Ryd( 3S) 0.00132 1.10835 94 C 13 S Ryd( 4S) 0.00001 4.13166 95 C 13 px Val( 2p) 1.11809 -0.28836 96 C 13 px Ryd( 3p) 0.00313 0.48238 97 C 13 py Val( 2p) 1.11809 -0.28836 98 C 13 py Ryd( 3p) 0.00313 0.48238 99 C 13 pz Val( 2p) 1.11809 -0.28836 100 C 13 pz Ryd( 3p) 0.00313 0.48238 101 C 13 dxy Ryd( 3d) 0.00114 2.26510 102 C 13 dxz Ryd( 3d) 0.00114 2.26510 103 C 13 dyz Ryd( 3d) 0.00114 2.26510 104 C 13 dx2y2 Ryd( 3d) 0.00017 1.85426 105 C 13 dz2 Ryd( 3d) 0.00017 1.85426 106 H 14 S Val( 1S) 0.72993 -0.09190 107 H 14 S Ryd( 2S) 0.00050 0.47455 108 H 14 px Ryd( 2p) 0.00019 2.37459 109 H 14 py Ryd( 2p) 0.00019 2.37459 110 H 14 pz Ryd( 2p) 0.00012 2.35344 111 H 15 S Val( 1S) 0.72993 -0.09190 112 H 15 S Ryd( 2S) 0.00050 0.47455 113 H 15 px Ryd( 2p) 0.00012 2.35344 114 H 15 py Ryd( 2p) 0.00019 2.37459 115 H 15 pz Ryd( 2p) 0.00019 2.37459 116 H 16 S Val( 1S) 0.72993 -0.09190 117 H 16 S Ryd( 2S) 0.00050 0.47455 118 H 16 px Ryd( 2p) 0.00019 2.37459 119 H 16 py Ryd( 2p) 0.00012 2.35344 120 H 16 pz Ryd( 2p) 0.00019 2.37459 121 N 17 S Cor( 1S) 1.99950 -14.47974 122 N 17 S Val( 2S) 1.25381 -0.81911 123 N 17 S Ryd( 3S) 0.00062 1.57250 124 N 17 S Ryd( 4S) 0.00000 3.84435 125 N 17 px Val( 2p) 1.34531 -0.49709 126 N 17 px Ryd( 3p) 0.00024 0.77510 127 N 17 py Val( 2p) 1.34531 -0.49709 128 N 17 py Ryd( 3p) 0.00024 0.77510 129 N 17 pz Val( 2p) 1.34531 -0.49709 130 N 17 pz Ryd( 3p) 0.00024 0.77510 131 N 17 dxy Ryd( 3d) 0.00106 2.14130 132 N 17 dxz Ryd( 3d) 0.00106 2.14130 133 N 17 dyz Ryd( 3d) 0.00106 2.14130 134 N 17 dx2y2 Ryd( 3d) 0.00070 1.71276 135 N 17 dz2 Ryd( 3d) 0.00070 1.71276 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48340 1.99947 4.46944 0.01449 6.48340 H 2 0.26906 0.00000 0.72993 0.00100 0.73094 H 3 0.26906 0.00000 0.72993 0.00100 0.73094 H 4 0.26906 0.00000 0.72993 0.00100 0.73094 C 5 -0.48340 1.99947 4.46944 0.01449 6.48340 H 6 0.26906 0.00000 0.72993 0.00100 0.73094 H 7 0.26906 0.00000 0.72993 0.00100 0.73094 H 8 0.26906 0.00000 0.72993 0.00100 0.73094 C 9 -0.48340 1.99947 4.46944 0.01449 6.48340 H 10 0.26906 0.00000 0.72993 0.00100 0.73094 H 11 0.26906 0.00000 0.72993 0.00100 0.73094 H 12 0.26906 0.00000 0.72993 0.00100 0.73094 C 13 -0.48340 1.99947 4.46944 0.01449 6.48340 H 14 0.26906 0.00000 0.72993 0.00100 0.73094 H 15 0.26906 0.00000 0.72993 0.00100 0.73094 H 16 0.26906 0.00000 0.72993 0.00100 0.73094 N 17 -0.29516 1.99950 5.28975 0.00591 7.29516 ======================================================================= * Total * 1.00000 9.99736 31.92673 0.07590 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92673 ( 99.7710% 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 41.82964 0.17036 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83229 ( 99.476% of 32) ================== ============================ Total Lewis 41.82964 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12716 ( 0.303% of 42) Rydberg non-Lewis 0.04320 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17036 ( 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 0.4843 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 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0101 -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 0.4843 0.0069 -0.5152 0.0246 0.0104 -0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0146 0.0101 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 -0.5152 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 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 -0.0146 -0.0146 4. (1.98452) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -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. (1.98452) 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. (1.98452) 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 -0.4843 -0.0069 0.5152 -0.0246 -0.0104 0.0141 -0.0141 0.0000 0.0040 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 0.0146 -0.0101 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 0.5152 -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 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 -0.0146 -0.0146 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 0.4843 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 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0146 -0.0101 0.0146 16. (1.98452) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -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 0.1957 -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 -0.1957 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( 36.88%)p 1.64( 60.47%)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%)d50.41( 93.79%) 27. (0.00001) RY*( 6) C 1 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 28. (0.00001) RY*( 7) C 1 s( 1.93%)p 2.22( 4.30%)d48.53( 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%)d26.88( 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 0.0294 -0.0202 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 0.0294 -0.0202 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 -0.0202 0.0294 0.0294 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 -0.1957 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 -0.1957 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( 36.88%)p 1.64( 60.47%)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%)d50.41( 93.79%) 49. (0.00001) RY*( 6) C 5 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 50. (0.00001) RY*( 7) C 5 s( 1.93%)p 2.22( 4.30%)d48.53( 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%)d26.88( 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 0.1957 -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 0.1957 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( 36.88%)p 1.64( 60.47%)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%)d50.41( 93.79%) 71. (0.00001) RY*( 6) C 9 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 72. (0.00001) RY*( 7) C 9 s( 1.93%)p 2.22( 4.30%)d48.53( 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%)d26.88( 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 -0.1957 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 0.1957 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( 36.88%)p 1.64( 60.47%)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%)d50.41( 93.79%) 93. (0.00001) RY*( 6) C 13 s( 1.85%)p 2.36( 4.37%)d50.66( 93.77%) 94. (0.00001) RY*( 7) C 13 s( 1.93%)p 2.22( 4.30%)d48.53( 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%)d26.88( 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 -0.0294 0.0202 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 -0.0202 -0.0294 -0.0294 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 0.0294 0.0202 -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( 5.67%)d16.64( 94.33%) 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2372 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.67%)d16.64( 94.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2372 0.9712 0.0000 0.0000 0.0000 0.0000 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.67%)d16.64( 94.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2372 0.0000 0.0000 0.0000 0.9712 0.0000 0.0000 0.0000 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9715 0.2372 0.0000 0.0000 0.0000 0.0000 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.63%) 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2372 0.0000 0.0000 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.37%)d 0.06( 5.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9715 0.0000 0.0000 0.0000 0.2372 0.0000 0.0000 0.0000 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00459) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -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 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0101 0.0146 121. (0.00459) 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 -0.4843 -0.0069 0.5152 -0.0246 -0.0104 0.0141 0.0141 0.0000 -0.0040 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0146 -0.0101 122. (0.00459) 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 0.5152 -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 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0101 0.0146 0.0146 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. (0.00459) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -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. (0.00459) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -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. (0.00459) 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. (0.00459) 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. (0.00459) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4843 -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. (0.00459) 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. (0.00459) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4843 -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 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 -0.0146 0.0101 133. (0.00459) 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 -0.5152 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 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0101 0.0146 0.0146 134. (0.00459) 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 -0.4843 -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 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0146 0.0101 -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 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /135. BD*( 1) C 13 - N 17 2.62 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 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /131. BD*( 1) C 9 - N 17 2.62 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 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 22. RY*( 1) C 1 0.94 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 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 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 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 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 -0.71143 131(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71143 127(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71143 135(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90686 45(v),125(v),129(v),133(v) 88(v),66(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99118 -0.71143 135(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71143 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71143 131(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90686 23(v),121(v),128(v),134(v) 66(v),88(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71143 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71143 123(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71143 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90686 89(v),120(v),126(v),132(v) 44(v),22(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71143 131(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71143 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71143 127(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90686 67(v),122(v),124(v),130(v) 22(v),44(v),123(g),127(g) 131(g) 17. CR ( 1) C 1 1.99946 -10.29151 32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29151 54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29151 76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29151 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47988 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69102 23. RY*( 2) C 1 0.00304 0.69102 24. RY*( 3) C 1 0.00145 0.91443 25. RY*( 4) C 1 0.00027 0.83214 26. RY*( 5) C 1 0.00001 2.16131 27. RY*( 6) C 1 0.00001 2.16122 28. RY*( 7) C 1 0.00001 2.15994 29. RY*( 8) C 1 0.00001 1.83155 30. RY*( 9) C 1 0.00001 1.83153 31. RY*( 10) C 1 0.00000 3.88484 32. RY*( 1) H 2 0.00050 0.46983 33. RY*( 2) H 2 0.00006 2.17032 34. RY*( 3) H 2 0.00005 2.15985 35. RY*( 4) H 2 0.00000 2.77215 36. RY*( 1) H 3 0.00050 0.46983 37. RY*( 2) H 3 0.00006 2.17032 38. RY*( 3) H 3 0.00005 2.15985 39. RY*( 4) H 3 0.00000 2.77215 40. RY*( 1) H 4 0.00050 0.46983 41. RY*( 2) H 4 0.00006 2.17032 42. RY*( 3) H 4 0.00005 2.15985 43. RY*( 4) H 4 0.00000 2.77215 44. RY*( 1) C 5 0.00304 0.69102 45. RY*( 2) C 5 0.00304 0.69102 46. RY*( 3) C 5 0.00145 0.91443 47. RY*( 4) C 5 0.00027 0.83214 48. RY*( 5) C 5 0.00001 2.16131 49. RY*( 6) C 5 0.00001 2.16122 50. RY*( 7) C 5 0.00001 2.15994 51. RY*( 8) C 5 0.00001 1.83155 52. RY*( 9) C 5 0.00001 1.83153 53. RY*( 10) C 5 0.00000 3.88484 54. RY*( 1) H 6 0.00050 0.46983 55. RY*( 2) H 6 0.00006 2.17032 56. RY*( 3) H 6 0.00005 2.15985 57. RY*( 4) H 6 0.00000 2.77215 58. RY*( 1) H 7 0.00050 0.46983 59. RY*( 2) H 7 0.00006 2.17032 60. RY*( 3) H 7 0.00005 2.15985 61. RY*( 4) H 7 0.00000 2.77215 62. RY*( 1) H 8 0.00050 0.46983 63. RY*( 2) H 8 0.00006 2.17032 64. RY*( 3) H 8 0.00005 2.15985 65. RY*( 4) H 8 0.00000 2.77215 66. RY*( 1) C 9 0.00304 0.69102 67. RY*( 2) C 9 0.00304 0.69102 68. RY*( 3) C 9 0.00145 0.91443 69. RY*( 4) C 9 0.00027 0.83214 70. RY*( 5) C 9 0.00001 2.16131 71. RY*( 6) C 9 0.00001 2.16122 72. RY*( 7) C 9 0.00001 2.15994 73. RY*( 8) C 9 0.00001 1.83155 74. RY*( 9) C 9 0.00001 1.83153 75. RY*( 10) C 9 0.00000 3.88484 76. RY*( 1) H 10 0.00050 0.46983 77. RY*( 2) H 10 0.00006 2.17032 78. RY*( 3) H 10 0.00005 2.15985 79. RY*( 4) H 10 0.00000 2.77215 80. RY*( 1) H 11 0.00050 0.46983 81. RY*( 2) H 11 0.00006 2.17032 82. RY*( 3) H 11 0.00005 2.15985 83. RY*( 4) H 11 0.00000 2.77215 84. RY*( 1) H 12 0.00050 0.46983 85. RY*( 2) H 12 0.00006 2.17032 86. RY*( 3) H 12 0.00005 2.15985 87. RY*( 4) H 12 0.00000 2.77215 88. RY*( 1) C 13 0.00304 0.69102 89. RY*( 2) C 13 0.00304 0.69102 90. RY*( 3) C 13 0.00145 0.91443 91. RY*( 4) C 13 0.00027 0.83214 92. RY*( 5) C 13 0.00001 2.16131 93. RY*( 6) C 13 0.00001 2.16122 94. RY*( 7) C 13 0.00001 2.15994 95. RY*( 8) C 13 0.00001 1.83155 96. RY*( 9) C 13 0.00001 1.83153 97. RY*( 10) C 13 0.00000 3.88484 98. RY*( 1) H 14 0.00050 0.46983 99. RY*( 2) H 14 0.00006 2.17032 100. RY*( 3) H 14 0.00005 2.15985 101. RY*( 4) H 14 0.00000 2.77215 102. RY*( 1) H 15 0.00050 0.46983 103. RY*( 2) H 15 0.00006 2.17032 104. RY*( 3) H 15 0.00005 2.15985 105. RY*( 4) H 15 0.00000 2.77215 106. RY*( 1) H 16 0.00050 0.46983 107. RY*( 2) H 16 0.00006 2.17032 108. RY*( 3) H 16 0.00005 2.15985 109. RY*( 4) H 16 0.00000 2.77215 110. RY*( 1) N 17 0.00070 1.71276 111. RY*( 2) N 17 0.00070 1.71276 112. RY*( 3) N 17 0.00062 1.57220 113. RY*( 4) N 17 0.00058 2.12498 114. RY*( 5) N 17 0.00058 2.12498 115. RY*( 6) N 17 0.00058 2.12498 116. RY*( 7) N 17 0.00022 0.78916 117. RY*( 8) N 17 0.00022 0.78916 118. RY*( 9) N 17 0.00022 0.78916 119. RY*( 10) N 17 0.00000 3.84435 120. BD*( 1) C 1 - H 2 0.00459 0.27787 121. BD*( 1) C 1 - H 3 0.00459 0.27787 122. BD*( 1) C 1 - H 4 0.00459 0.27787 123. BD*( 1) C 1 - N 17 0.01803 0.06153 124. BD*( 1) C 5 - H 6 0.00459 0.27787 125. BD*( 1) C 5 - H 7 0.00459 0.27787 126. BD*( 1) C 5 - H 8 0.00459 0.27787 127. BD*( 1) C 5 - N 17 0.01803 0.06153 128. BD*( 1) C 9 - H 10 0.00459 0.27787 129. BD*( 1) C 9 - H 11 0.00459 0.27787 130. BD*( 1) C 9 - H 12 0.00459 0.27787 131. BD*( 1) C 9 - N 17 0.01803 0.06153 132. BD*( 1) C 13 - H 14 0.00459 0.27787 133. BD*( 1) C 13 - H 15 0.00459 0.27787 134. BD*( 1) C 13 - H 16 0.00459 0.27787 135. BD*( 1) C 13 - N 17 0.01803 0.06153 ------------------------------- Total Lewis 41.82964 ( 99.5944%) Valence non-Lewis 0.12716 ( 0.3028%) Rydberg non-Lewis 0.04320 ( 0.1029%) ------------------------------- 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 --- -0.0011 -0.0007 -0.0006 34.3580 34.3580 34.3580 Low frequencies --- 216.2193 315.7261 315.7261 Diagonal vibrational polarizability: 1.3865890 1.3865890 1.3865890 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 -- 216.2193 315.6540 315.6540 Red. masses -- 1.0078 1.0333 1.0333 Frc consts -- 0.0278 0.0607 0.0607 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 0.02 0.00 0.00 -0.02 0.02 2 1 0.20 0.00 -0.20 -0.22 0.03 0.21 -0.23 -0.03 0.23 3 1 -0.20 0.20 0.00 0.18 -0.18 0.00 0.23 -0.24 0.03 4 1 0.00 -0.20 0.20 -0.03 0.22 -0.21 0.00 0.20 -0.20 5 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 -0.02 -0.02 6 1 -0.20 0.00 -0.20 0.21 -0.03 0.21 -0.23 -0.03 -0.23 7 1 0.20 -0.20 0.00 -0.18 0.18 0.00 0.23 -0.24 -0.03 8 1 0.00 0.20 0.20 0.03 -0.21 -0.21 0.00 0.20 0.20 9 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.02 0.02 10 1 0.00 -0.20 -0.20 -0.03 -0.21 -0.21 0.00 -0.16 -0.16 11 1 -0.20 0.00 0.20 -0.22 -0.03 0.21 -0.19 0.03 0.19 12 1 0.20 0.20 0.00 0.18 0.18 0.00 0.19 0.19 0.03 13 6 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.02 -0.02 14 1 -0.20 -0.20 0.00 -0.18 -0.18 0.00 0.19 0.19 -0.03 15 1 0.00 0.20 -0.20 0.03 0.22 -0.21 0.00 -0.16 0.16 16 1 0.20 0.00 0.20 0.22 0.03 0.21 -0.19 0.03 -0.19 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 -- 315.6540 363.3645 363.3646 Red. masses -- 1.0333 2.3576 2.3576 Frc consts -- 0.0607 0.1834 0.1834 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.13 0.01 0.12 -0.07 0.14 -0.08 2 1 0.16 0.00 -0.16 -0.17 0.01 0.17 0.01 0.30 0.00 3 1 -0.19 0.19 0.03 -0.09 0.10 0.25 -0.15 0.14 -0.16 4 1 -0.03 -0.19 0.19 -0.26 -0.08 0.07 -0.14 0.15 -0.15 5 6 -0.02 0.00 -0.02 0.13 -0.01 0.12 0.07 -0.14 -0.08 6 1 0.16 0.00 0.16 0.17 -0.01 0.17 -0.01 -0.30 0.00 7 1 -0.19 0.19 -0.03 0.09 -0.10 0.25 0.15 -0.14 -0.16 8 1 -0.03 -0.19 -0.19 0.26 0.08 0.07 0.14 -0.15 -0.15 9 6 0.02 0.00 -0.02 0.13 0.01 -0.12 0.07 0.14 0.08 10 1 0.03 -0.23 -0.23 0.26 -0.08 -0.07 0.14 0.15 0.15 11 1 -0.20 0.00 0.20 0.17 0.01 -0.17 -0.01 0.30 0.00 12 1 0.24 0.23 -0.03 0.09 0.10 -0.25 0.15 0.14 0.16 13 6 0.02 0.00 0.02 -0.13 -0.01 -0.12 -0.07 -0.14 0.08 14 1 0.24 0.23 0.03 -0.09 -0.10 -0.25 -0.15 -0.14 0.16 15 1 0.03 -0.23 0.23 -0.26 0.08 -0.07 -0.14 -0.15 0.15 16 1 -0.20 0.00 -0.20 -0.17 -0.01 -0.17 0.01 -0.30 0.00 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 -- 457.6119 457.6119 457.6119 Red. masses -- 2.3729 2.3729 2.3729 Frc consts -- 0.2928 0.2928 0.2928 IR Inten -- 0.2627 0.2627 0.2627 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.15 0.06 -0.09 0.02 -0.13 0.11 -0.01 -0.07 2 1 0.14 0.28 0.12 0.03 0.22 -0.04 0.16 -0.06 -0.17 3 1 -0.01 0.15 -0.02 -0.20 0.00 -0.26 0.07 -0.15 -0.25 4 1 0.00 0.16 -0.01 -0.13 0.06 -0.21 0.34 0.13 0.02 5 6 -0.09 -0.01 -0.09 -0.12 -0.02 0.12 -0.03 -0.16 0.04 6 1 -0.17 -0.02 -0.16 -0.04 0.15 0.03 -0.12 -0.32 0.13 7 1 -0.02 0.14 -0.30 -0.20 0.00 0.19 0.06 -0.16 -0.05 8 1 -0.29 -0.15 -0.03 -0.20 -0.01 0.20 0.07 -0.15 -0.06 9 6 0.06 -0.16 0.06 0.13 0.02 0.09 0.06 0.00 -0.12 10 1 -0.01 -0.16 -0.02 0.26 -0.01 0.20 0.25 -0.14 -0.07 11 1 0.14 -0.29 0.12 0.05 0.21 -0.03 0.16 -0.04 -0.17 12 1 -0.02 -0.15 -0.03 0.21 0.06 0.13 -0.02 0.14 -0.33 13 6 -0.10 0.01 -0.09 0.09 0.05 -0.09 -0.08 0.15 0.09 14 1 -0.03 -0.14 -0.29 0.21 0.06 -0.20 -0.03 0.15 0.04 15 1 -0.30 0.15 -0.02 0.19 0.06 -0.21 -0.02 0.14 0.03 16 1 -0.17 0.01 -0.16 -0.02 0.28 0.02 -0.12 0.23 0.14 17 7 0.10 0.00 0.11 -0.02 -0.14 0.02 -0.11 0.03 0.10 10 11 12 A1 T2 T2 Frequencies -- 735.8360 943.0679 943.0679 Red. masses -- 4.0391 2.6880 2.6880 Frc consts -- 1.2885 1.4085 1.4085 IR Inten -- 0.0000 21.4172 21.4172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.07 0.01 -0.04 0.12 0.14 0.14 2 1 -0.15 -0.13 -0.15 -0.17 -0.28 -0.24 0.07 0.00 0.04 3 1 -0.15 -0.15 -0.13 0.08 -0.09 0.01 0.10 0.06 0.04 4 1 -0.13 -0.15 -0.15 0.22 0.09 0.19 0.14 0.14 0.16 5 6 0.15 0.15 -0.15 -0.06 0.02 0.04 0.02 0.04 -0.10 6 1 0.15 0.13 -0.15 -0.19 -0.29 0.24 0.16 0.09 -0.01 7 1 0.15 0.15 -0.13 0.11 -0.06 -0.05 -0.12 -0.17 0.24 8 1 0.13 0.15 -0.15 0.21 0.08 -0.19 0.22 0.23 -0.12 9 6 0.15 -0.15 0.15 0.10 -0.08 0.13 0.04 -0.11 0.06 10 1 0.13 -0.15 0.15 0.07 -0.15 0.03 0.21 -0.12 0.23 11 1 0.15 -0.13 0.15 0.22 -0.21 0.15 -0.11 0.22 -0.14 12 1 0.15 -0.15 0.13 -0.08 0.03 -0.13 0.17 -0.03 0.11 13 6 -0.15 0.15 0.15 0.11 -0.09 -0.14 -0.06 -0.01 -0.02 14 1 -0.15 0.15 0.13 -0.05 0.00 0.10 -0.05 0.20 0.17 15 1 -0.13 0.15 0.15 0.06 -0.14 -0.04 0.29 -0.21 -0.19 16 1 -0.15 0.13 0.15 0.21 -0.20 -0.15 -0.02 0.13 0.18 17 7 0.00 0.00 0.00 -0.12 0.20 0.02 -0.18 -0.09 -0.12 13 14 15 T2 T1 T1 Frequencies -- 943.0679 1080.1785 1080.1785 Red. masses -- 2.6880 1.1939 1.1939 Frc consts -- 1.4085 0.8207 0.8207 IR Inten -- 21.4172 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.04 0.00 0.05 -0.05 0.05 -0.05 0.00 2 1 0.16 0.12 0.00 -0.22 -0.23 -0.11 0.11 0.23 0.22 3 1 -0.21 -0.22 -0.30 0.22 0.11 0.23 -0.11 0.11 0.00 4 1 0.16 0.18 0.04 0.00 -0.11 0.11 -0.23 -0.11 -0.22 5 6 0.13 0.14 -0.11 0.00 0.05 0.05 -0.05 0.05 0.00 6 1 0.00 -0.03 -0.06 -0.22 -0.23 0.11 -0.11 -0.23 0.22 7 1 0.18 0.17 -0.18 0.22 0.11 -0.23 0.11 -0.11 0.00 8 1 0.02 0.03 -0.10 0.00 -0.11 -0.11 0.23 0.11 -0.22 9 6 -0.10 0.06 -0.02 0.00 -0.05 -0.05 0.05 0.05 0.00 10 1 0.21 -0.16 0.09 0.00 0.11 0.11 -0.23 0.11 -0.22 11 1 0.02 0.04 -0.13 -0.22 0.23 -0.11 0.11 -0.23 0.22 12 1 -0.16 0.24 -0.25 0.22 -0.11 0.23 -0.11 -0.11 0.00 13 6 0.07 -0.12 -0.05 0.00 -0.05 0.05 -0.05 -0.05 0.00 14 1 0.24 -0.15 -0.23 0.22 -0.11 -0.23 0.11 0.11 0.00 15 1 0.07 -0.01 -0.15 0.00 0.11 -0.11 0.23 -0.11 -0.22 16 1 -0.13 0.19 0.07 -0.22 0.23 0.11 -0.11 0.23 0.22 17 7 -0.10 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 1080.1785 1187.6575 1187.6575 Red. masses -- 1.1939 1.3020 1.3020 Frc consts -- 0.8207 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 -0.05 0.00 0.05 -0.03 0.07 -0.04 0.06 -0.01 -0.05 2 1 0.11 0.00 -0.11 -0.21 -0.25 -0.18 -0.09 0.03 0.13 3 1 -0.11 -0.22 -0.23 0.21 0.02 0.15 0.09 0.22 0.20 4 1 0.23 0.22 0.11 0.10 -0.02 0.18 -0.23 -0.22 -0.13 5 6 -0.05 0.00 -0.05 0.03 -0.07 -0.04 -0.06 0.01 -0.05 6 1 0.11 0.00 0.11 0.21 0.25 -0.18 0.09 -0.03 0.13 7 1 -0.11 -0.22 0.23 -0.21 -0.02 0.15 -0.09 -0.22 0.20 8 1 0.23 0.22 -0.11 -0.10 0.02 0.18 0.23 0.22 -0.13 9 6 0.05 0.00 -0.05 0.03 0.07 0.04 -0.06 -0.01 0.05 10 1 -0.23 0.22 -0.11 -0.10 -0.02 -0.18 0.23 -0.22 0.13 11 1 -0.11 0.00 0.11 0.21 -0.25 0.18 0.09 0.03 -0.13 12 1 0.11 -0.22 0.23 -0.21 0.02 -0.15 -0.09 0.22 -0.20 13 6 0.05 0.00 0.05 -0.03 -0.07 0.04 0.06 0.01 0.05 14 1 0.11 -0.22 -0.23 0.21 -0.02 -0.15 0.09 -0.22 -0.20 15 1 -0.23 0.22 0.11 0.10 0.02 -0.18 -0.23 0.22 0.13 16 1 -0.11 0.00 -0.11 -0.21 0.25 0.18 -0.09 -0.03 -0.13 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 -- 1305.6423 1305.6423 1305.6423 Red. masses -- 2.0708 2.0708 2.0708 Frc consts -- 2.0799 2.0799 2.0799 IR Inten -- 1.0684 1.0684 1.0684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.09 -0.04 0.09 -0.01 0.07 0.01 0.04 2 1 0.25 0.06 -0.13 -0.14 -0.23 -0.24 0.02 0.02 0.09 3 1 -0.16 -0.25 -0.23 0.23 -0.14 0.03 -0.09 0.06 -0.06 4 1 0.16 0.29 -0.01 0.13 0.00 0.26 -0.13 -0.04 -0.12 5 6 -0.04 0.00 0.07 -0.04 0.09 0.01 0.08 0.02 0.07 6 1 -0.12 -0.04 0.02 -0.15 -0.24 0.24 -0.22 -0.04 -0.17 7 1 0.14 0.05 -0.15 0.23 -0.13 -0.04 0.10 0.26 -0.19 8 1 0.05 -0.08 -0.10 0.13 -0.01 -0.27 -0.20 -0.28 0.05 9 6 -0.06 -0.01 0.08 -0.02 0.09 0.02 0.07 0.04 0.05 10 1 0.18 -0.26 0.08 0.02 -0.13 -0.15 -0.16 0.00 -0.23 11 1 0.18 0.02 -0.20 0.19 -0.20 0.09 0.11 -0.14 0.19 12 1 -0.07 0.27 -0.21 -0.19 0.01 -0.08 -0.21 -0.10 -0.09 13 6 -0.04 -0.04 0.08 -0.02 0.09 -0.01 0.09 0.03 0.06 14 1 0.22 -0.02 -0.17 -0.18 0.00 0.07 -0.01 -0.29 -0.16 15 1 0.08 0.11 -0.19 0.01 -0.11 0.15 -0.23 0.24 0.16 16 1 -0.19 0.13 0.09 0.18 -0.19 -0.10 -0.13 -0.07 -0.26 17 7 0.11 0.04 -0.19 0.07 -0.21 -0.01 -0.18 -0.06 -0.12 22 23 24 T2 T2 T2 Frequencies -- 1455.7304 1455.7304 1455.7304 Red. masses -- 1.1424 1.1424 1.1424 Frc consts -- 1.4263 1.4263 1.4263 IR Inten -- 5.9114 5.9114 5.9114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 -0.01 -0.02 -0.02 0.03 0.02 0.03 2 1 0.17 0.34 0.16 0.04 0.12 0.08 -0.09 -0.19 -0.08 3 1 0.15 0.16 0.33 0.06 0.08 0.13 -0.11 -0.08 -0.20 4 1 0.34 0.17 0.15 0.11 0.04 0.06 -0.21 -0.09 -0.11 5 6 0.01 0.01 0.00 -0.04 -0.05 0.04 0.03 0.02 -0.02 6 1 -0.06 -0.08 0.02 0.17 0.37 -0.18 -0.08 -0.17 0.08 7 1 -0.03 -0.02 0.06 0.16 0.18 -0.36 -0.11 -0.07 0.19 8 1 -0.08 -0.06 0.03 0.36 0.17 -0.16 -0.19 -0.08 0.11 9 6 -0.04 0.04 -0.03 0.00 0.01 -0.01 -0.03 0.03 -0.04 10 1 0.31 -0.16 0.13 0.03 -0.01 0.02 0.27 -0.11 0.14 11 1 0.16 -0.32 0.15 0.00 -0.05 0.04 0.12 -0.26 0.12 12 1 0.13 -0.15 0.30 0.01 -0.04 0.05 0.14 -0.12 0.27 13 6 0.02 -0.01 -0.01 -0.03 0.04 0.03 -0.04 0.03 0.04 14 1 -0.05 0.03 0.09 0.12 -0.15 -0.28 0.15 -0.13 -0.29 15 1 -0.11 0.07 0.05 0.27 -0.14 -0.12 0.29 -0.12 -0.15 16 1 -0.07 0.10 0.03 0.14 -0.29 -0.15 0.12 -0.27 -0.13 17 7 -0.02 0.00 -0.04 -0.04 -0.01 0.02 -0.01 0.04 0.00 25 26 27 T1 T1 T1 Frequencies -- 1489.7483 1489.7483 1489.7483 Red. masses -- 1.0436 1.0436 1.0436 Frc consts -- 1.3646 1.3646 1.3646 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 0.00 0.02 0.02 -0.02 0.00 2 1 -0.07 0.14 0.18 0.26 0.00 -0.26 -0.19 -0.14 0.07 3 1 0.07 -0.19 -0.14 0.19 -0.07 0.14 -0.25 0.25 0.00 4 1 0.00 -0.25 0.25 -0.14 0.07 -0.19 0.14 0.19 -0.07 5 6 0.00 0.02 0.02 -0.02 0.00 -0.02 -0.02 0.02 0.00 6 1 -0.07 0.14 -0.19 0.25 0.00 0.25 0.19 0.14 0.07 7 1 0.07 -0.19 0.14 0.18 -0.06 -0.14 0.26 -0.26 0.00 8 1 0.00 -0.25 -0.25 -0.14 0.07 0.19 -0.14 -0.19 -0.07 9 6 0.00 -0.02 -0.02 0.02 0.00 -0.02 0.02 0.02 0.00 10 1 0.00 0.26 0.26 0.14 0.07 0.19 0.14 -0.19 -0.07 11 1 -0.07 -0.14 0.19 -0.25 0.00 0.25 -0.19 0.14 0.07 12 1 0.07 0.19 -0.14 -0.19 -0.07 -0.14 -0.26 -0.25 0.00 13 6 0.00 -0.02 0.02 0.02 0.00 0.02 -0.02 -0.02 0.00 14 1 0.07 0.19 0.14 -0.19 -0.07 0.14 0.25 0.25 0.00 15 1 0.00 0.25 -0.26 0.14 0.06 -0.18 -0.14 0.19 -0.07 16 1 -0.07 -0.14 -0.19 -0.26 0.00 -0.25 0.18 -0.14 0.07 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 -- 1504.0902 1504.0902 1509.2333 Red. masses -- 1.0342 1.0342 1.1745 Frc consts -- 1.3785 1.3785 1.5762 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 -0.01 0.02 -0.01 0.04 0.04 0.04 2 1 -0.23 0.03 0.26 0.12 0.17 0.03 -0.11 -0.24 -0.11 3 1 -0.16 0.01 -0.16 0.21 -0.26 -0.06 -0.11 -0.11 -0.24 4 1 0.13 -0.10 0.22 -0.11 -0.24 0.14 -0.24 -0.11 -0.11 5 6 -0.02 0.00 -0.02 0.01 -0.02 -0.01 -0.04 -0.04 0.04 6 1 0.23 -0.03 0.26 -0.12 -0.17 0.03 0.11 0.24 -0.11 7 1 0.16 -0.01 -0.16 -0.21 0.26 -0.06 0.11 0.11 -0.24 8 1 -0.13 0.10 0.22 0.11 0.24 0.14 0.24 0.11 -0.11 9 6 -0.02 0.00 0.02 0.01 0.02 0.01 -0.04 0.04 -0.04 10 1 -0.13 -0.10 -0.22 0.11 -0.24 -0.14 0.24 -0.11 0.11 11 1 0.23 0.03 -0.26 -0.12 0.17 -0.03 0.11 -0.24 0.11 12 1 0.16 0.01 0.16 -0.21 -0.26 0.06 0.11 -0.11 0.24 13 6 0.02 0.00 0.02 -0.01 -0.02 0.01 0.04 -0.04 -0.04 14 1 -0.16 -0.01 0.16 0.21 0.26 0.06 -0.11 0.11 0.24 15 1 0.13 0.10 -0.22 -0.11 0.24 -0.14 -0.24 0.11 0.11 16 1 -0.23 -0.03 -0.26 0.12 -0.17 -0.03 -0.11 0.24 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 -- 1534.5720 1534.5720 1534.5720 Red. masses -- 1.0578 1.0578 1.0578 Frc consts -- 1.4677 1.4677 1.4677 IR Inten -- 53.1832 53.1832 53.1832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.02 -0.01 0.00 -0.01 0.01 0.01 2 1 0.16 -0.14 -0.30 -0.21 -0.13 0.09 0.17 0.12 -0.05 3 1 0.06 0.15 0.23 -0.24 0.21 -0.03 0.20 -0.17 0.02 4 1 -0.08 0.24 -0.31 0.17 0.16 0.00 -0.13 -0.13 0.02 5 6 0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 0.01 -0.01 6 1 -0.09 0.01 -0.11 -0.05 -0.22 0.16 0.29 0.05 0.25 7 1 -0.07 0.02 0.07 -0.16 0.29 -0.15 0.26 -0.11 -0.16 8 1 0.07 -0.02 -0.09 0.08 0.31 0.24 -0.20 -0.01 0.18 9 6 -0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.00 10 1 -0.18 0.03 -0.14 0.01 0.27 0.28 -0.14 0.15 0.03 11 1 0.25 -0.05 -0.21 -0.06 -0.18 0.23 0.18 -0.13 -0.05 12 1 0.23 0.12 0.13 0.04 0.22 -0.19 0.21 0.19 0.01 13 6 0.00 -0.02 0.01 -0.01 0.00 0.01 -0.02 -0.01 -0.01 14 1 0.10 0.25 0.17 0.12 0.14 0.02 0.27 0.12 -0.16 15 1 -0.03 0.29 -0.26 -0.09 0.12 -0.04 -0.21 0.02 0.17 16 1 0.00 -0.20 -0.20 0.09 -0.09 0.01 0.30 -0.06 0.24 17 7 -0.02 -0.03 0.04 0.01 -0.04 -0.02 -0.05 0.00 -0.02 34 35 36 T2 T2 T2 Frequencies -- 3088.6072 3088.6072 3088.6072 Red. masses -- 1.0300 1.0300 1.0300 Frc consts -- 5.7893 5.7893 5.7893 IR Inten -- 1.0709 1.0709 1.0709 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 2 1 -0.16 0.18 -0.17 -0.16 0.16 -0.15 -0.17 0.18 -0.17 3 1 -0.16 -0.17 0.18 -0.16 -0.16 0.17 -0.16 -0.16 0.17 4 1 0.18 -0.17 -0.17 0.16 -0.16 -0.16 0.17 -0.16 -0.16 5 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 6 1 -0.16 0.17 0.16 0.17 -0.18 -0.17 -0.16 0.17 0.16 7 1 -0.16 -0.16 -0.17 0.17 0.17 0.18 -0.16 -0.16 -0.17 8 1 0.18 -0.17 0.17 -0.18 0.17 -0.17 0.17 -0.16 0.16 9 6 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 10 1 0.18 0.17 -0.17 0.17 0.16 -0.16 -0.17 -0.16 0.16 11 1 -0.16 -0.17 -0.16 -0.16 -0.17 -0.16 0.16 0.17 0.16 12 1 -0.16 0.16 0.17 -0.17 0.17 0.18 0.16 -0.16 -0.17 13 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 14 1 -0.16 0.16 -0.17 0.16 -0.16 0.17 0.17 -0.17 0.18 15 1 0.17 0.16 0.16 -0.17 -0.16 -0.16 -0.18 -0.17 -0.17 16 1 -0.16 -0.17 0.16 0.16 0.17 -0.16 0.17 0.18 -0.17 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 -- 3095.7860 3190.6148 3190.6148 Red. masses -- 1.0322 1.1088 1.1088 Frc consts -- 5.8284 6.6502 6.6502 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 0.00 -0.03 2 1 -0.16 0.17 -0.16 -0.21 0.21 -0.20 0.01 0.00 0.00 3 1 -0.16 -0.16 0.17 0.20 0.20 -0.21 -0.20 -0.20 0.21 4 1 0.17 -0.16 -0.16 0.00 0.00 0.01 -0.21 0.20 0.20 5 6 -0.01 -0.01 0.01 0.00 -0.03 -0.03 0.03 0.00 0.03 6 1 0.16 -0.17 -0.16 -0.20 0.21 0.19 0.00 0.00 0.01 7 1 0.16 0.16 0.17 0.20 0.20 0.21 -0.20 -0.20 -0.21 8 1 -0.17 0.16 -0.16 0.00 -0.01 0.00 -0.21 0.20 -0.20 9 6 -0.01 0.01 -0.01 0.00 0.03 0.03 -0.03 0.00 0.03 10 1 -0.17 -0.16 0.16 0.00 0.00 0.01 0.21 0.20 -0.20 11 1 0.16 0.17 0.16 -0.21 -0.21 -0.20 0.00 0.00 0.01 12 1 0.16 -0.16 -0.17 0.20 -0.20 -0.21 0.20 -0.20 -0.21 13 6 0.01 -0.01 -0.01 0.00 0.03 -0.03 -0.03 0.00 -0.03 14 1 -0.16 0.16 -0.17 0.20 -0.20 0.21 0.20 -0.20 0.21 15 1 0.17 0.16 0.16 0.00 0.01 0.00 0.21 0.20 0.20 16 1 -0.16 -0.17 0.16 -0.20 -0.21 0.19 -0.01 0.00 0.00 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 -- 3190.6148 3191.4496 3191.4496 Red. masses -- 1.1088 1.1100 1.1100 Frc consts -- 6.6502 6.6611 6.6611 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 -0.03 0.00 0.03 -0.02 0.04 -0.02 2 1 -0.19 0.21 -0.20 0.00 -0.01 0.01 0.23 -0.24 0.23 3 1 0.00 -0.01 0.00 0.19 0.20 -0.21 -0.13 -0.12 0.13 4 1 -0.21 0.20 0.20 0.21 -0.21 -0.20 0.11 -0.10 -0.11 5 6 -0.03 0.03 0.00 0.03 0.00 0.03 0.02 -0.04 -0.02 6 1 0.20 -0.21 -0.21 0.00 0.01 0.01 -0.23 0.24 0.23 7 1 -0.01 0.00 0.00 -0.19 -0.20 -0.21 0.13 0.12 0.13 8 1 0.21 -0.20 0.20 -0.21 0.21 -0.20 -0.11 0.10 -0.11 9 6 0.03 0.03 0.00 0.03 0.00 -0.03 0.02 0.04 0.02 10 1 -0.21 -0.20 0.20 -0.21 -0.21 0.20 -0.11 -0.10 0.11 11 1 -0.19 -0.21 -0.20 0.00 -0.01 -0.01 -0.23 -0.24 -0.23 12 1 0.00 0.01 0.00 -0.19 0.20 0.21 0.13 -0.12 -0.13 13 6 -0.03 -0.03 0.00 -0.03 0.00 -0.03 -0.02 -0.04 0.02 14 1 -0.01 0.00 0.00 0.19 -0.20 0.21 -0.13 0.12 -0.13 15 1 0.21 0.20 0.20 0.21 0.21 0.20 0.11 0.10 0.11 16 1 0.20 0.21 -0.21 0.00 0.01 -0.01 0.23 0.24 -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 -- 3195.5857 3195.5857 3195.5857 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6710 6.6710 6.6710 IR Inten -- 0.7800 0.7800 0.7800 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 -0.02 -0.02 0.04 0.02 -0.04 0.02 2 1 0.11 -0.12 0.12 -0.12 0.12 -0.11 -0.23 0.24 -0.23 3 1 0.12 0.13 -0.13 0.23 0.23 -0.24 0.12 0.11 -0.12 4 1 0.24 -0.23 -0.23 0.12 -0.12 -0.11 -0.13 0.12 0.13 5 6 -0.04 0.02 -0.02 0.02 0.02 0.04 0.02 -0.04 -0.02 6 1 0.11 -0.12 -0.12 0.12 -0.12 -0.11 -0.23 0.24 0.23 7 1 0.12 0.12 0.12 -0.23 -0.23 -0.24 0.12 0.11 0.12 8 1 0.24 -0.22 0.22 -0.12 0.12 -0.11 -0.13 0.12 -0.13 9 6 -0.04 -0.02 0.02 -0.02 0.02 0.04 -0.02 -0.04 -0.02 10 1 0.24 0.23 -0.23 0.12 0.12 -0.11 0.12 0.11 -0.12 11 1 0.12 0.13 0.13 -0.12 -0.12 -0.11 0.22 0.24 0.22 12 1 0.11 -0.12 -0.12 0.23 -0.23 -0.24 -0.12 0.12 0.12 13 6 -0.04 -0.02 -0.02 0.02 -0.02 0.04 -0.02 -0.04 0.02 14 1 0.11 -0.12 0.12 -0.23 0.23 -0.24 -0.13 0.12 -0.13 15 1 0.24 0.23 0.23 -0.12 -0.12 -0.12 0.12 0.11 0.12 16 1 0.12 0.13 -0.13 0.12 0.12 -0.11 0.23 0.24 -0.23 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 -- 390.85733 390.85733 390.85733 X 0.00000 0.89749 -0.44104 Y 0.00000 0.44104 0.89749 Z 1.00000 0.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.22160 0.22160 0.22160 Rotational constants (GHZ): 4.61739 4.61739 4.61739 Zero-point vibrational energy 431978.9 (Joules/Mol) 103.24544 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 311.09 454.16 454.16 454.16 522.80 (Kelvin) 522.80 658.40 658.40 658.40 1058.70 1356.86 1356.86 1356.86 1554.13 1554.13 1554.13 1708.77 1708.77 1878.53 1878.53 1878.53 2094.47 2094.47 2094.47 2143.41 2143.41 2143.41 2164.05 2164.05 2171.45 2207.90 2207.90 2207.90 4443.81 4443.81 4443.81 4454.14 4590.58 4590.58 4590.58 4591.78 4591.78 4597.73 4597.73 4597.73 Zero-point correction= 0.164532 (Hartree/Particle) Thermal correction to Energy= 0.171015 Thermal correction to Enthalpy= 0.171959 Thermal correction to Gibbs Free Energy= 0.138160 Sum of electronic and zero-point Energies= -214.016795 Sum of electronic and thermal Energies= -214.010312 Sum of electronic and thermal Enthalpies= -214.009368 Sum of electronic and thermal Free Energies= -214.043167 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.313 24.600 71.136 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 20.655 Vibrational 105.536 18.639 11.656 Vibration 1 0.645 1.816 1.991 Vibration 2 0.703 1.644 1.333 Vibration 3 0.703 1.644 1.333 Vibration 4 0.703 1.644 1.333 Vibration 5 0.737 1.548 1.108 Vibration 6 0.737 1.548 1.108 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 0.282470D-63 -63.549027 -146.327042 Total V=0 0.134995D+13 12.130317 27.931088 Vib (Bot) 0.154570D-74 -74.810875 -172.258407 Vib (Bot) 1 0.916268D+00 -0.037977 -0.087446 Vib (Bot) 2 0.597073D+00 -0.223973 -0.515717 Vib (Bot) 3 0.597073D+00 -0.223973 -0.515717 Vib (Bot) 4 0.597073D+00 -0.223973 -0.515717 Vib (Bot) 5 0.503293D+00 -0.298179 -0.686583 Vib (Bot) 6 0.503293D+00 -0.298179 -0.686583 Vib (Bot) 7 0.372420D+00 -0.428968 -0.987734 Vib (Bot) 8 0.372420D+00 -0.428968 -0.987734 Vib (Bot) 9 0.372420D+00 -0.428968 -0.987734 Vib (V=0) 0.738701D+01 0.868469 1.999723 Vib (V=0) 1 0.154381D+01 0.188595 0.434256 Vib (V=0) 2 0.127878D+01 0.106795 0.245905 Vib (V=0) 3 0.127878D+01 0.106795 0.245905 Vib (V=0) 4 0.127878D+01 0.106795 0.245905 Vib (V=0) 5 0.120944D+01 0.082584 0.190157 Vib (V=0) 6 0.120944D+01 0.082584 0.190157 Vib (V=0) 7 0.112346D+01 0.050556 0.116409 Vib (V=0) 8 0.112346D+01 0.050556 0.116409 Vib (V=0) 9 0.112346D+01 0.050556 0.116409 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.728941D+04 3.862693 8.894178 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000086151 2 1 -0.000039271 0.000022673 0.000056364 3 1 0.000000000 -0.000045346 0.000056364 4 1 0.000039271 0.000022673 0.000056364 5 6 0.000000000 0.000081224 0.000028717 6 1 0.000039271 -0.000045583 -0.000040164 7 1 0.000000000 -0.000068256 0.000023965 8 1 -0.000039271 -0.000045583 -0.000040164 9 6 0.000070342 -0.000040612 0.000028717 10 1 -0.000059112 -0.000011218 -0.000040164 11 1 -0.000059112 0.000034128 0.000023965 12 1 -0.000019841 0.000056801 -0.000040164 13 6 -0.000070342 -0.000040612 0.000028717 14 1 0.000019841 0.000056801 -0.000040164 15 1 0.000059112 0.000034128 0.000023965 16 1 0.000059112 -0.000011218 -0.000040164 17 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086151 RMS 0.000042585 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082942 RMS 0.000043504 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 0.04789 Eigenvalues --- 0.04789 0.04789 0.04883 0.04883 0.04883 Eigenvalues --- 0.04972 0.04972 0.05291 0.05291 0.05291 Eigenvalues --- 0.12537 0.12537 0.12537 0.13409 0.13409 Eigenvalues --- 0.14319 0.16873 0.16873 0.16873 0.18165 Eigenvalues --- 0.18165 0.18165 0.19984 0.19984 0.29459 Eigenvalues --- 0.29459 0.29459 0.33102 0.35084 0.35084 Eigenvalues --- 0.35084 0.35192 0.35192 0.35270 0.35270 Eigenvalues --- 0.35270 0.35669 0.35669 0.35669 0.35741 Angle between quadratic step and forces= 22.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035589 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 7.02D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06005 -0.00002 0.00000 -0.00005 -0.00005 2.06000 R2 2.06005 -0.00002 0.00000 -0.00005 -0.00005 2.06000 R3 2.06005 -0.00002 0.00000 -0.00005 -0.00005 2.06000 R4 2.85246 0.00008 0.00000 0.00007 0.00007 2.85253 R5 2.06005 -0.00002 0.00000 -0.00005 -0.00005 2.06000 R6 2.06005 -0.00002 0.00000 -0.00005 -0.00005 2.06000 R7 2.06005 -0.00002 0.00000 -0.00005 -0.00005 2.06000 R8 2.85246 0.00008 0.00000 0.00007 0.00007 2.85253 R9 2.06005 -0.00002 0.00000 -0.00005 -0.00005 2.06000 R10 2.06005 -0.00002 0.00000 -0.00005 -0.00005 2.06000 R11 2.06005 -0.00002 0.00000 -0.00005 -0.00005 2.06000 R12 2.85246 0.00008 0.00000 0.00007 0.00007 2.85253 R13 2.06005 -0.00002 0.00000 -0.00005 -0.00005 2.06000 R14 2.06005 -0.00002 0.00000 -0.00005 -0.00005 2.06000 R15 2.06005 -0.00002 0.00000 -0.00005 -0.00005 2.06000 R16 2.85246 0.00008 0.00000 0.00007 0.00007 2.85253 A1 1.92073 -0.00007 0.00000 -0.00041 -0.00041 1.92032 A2 1.92073 -0.00007 0.00000 -0.00041 -0.00041 1.92032 A3 1.90043 0.00007 0.00000 0.00042 0.00042 1.90085 A4 1.92073 -0.00007 0.00000 -0.00041 -0.00041 1.92032 A5 1.90043 0.00007 0.00000 0.00042 0.00042 1.90085 A6 1.90043 0.00007 0.00000 0.00042 0.00042 1.90085 A7 1.92073 -0.00007 0.00000 -0.00041 -0.00041 1.92032 A8 1.92073 -0.00007 0.00000 -0.00041 -0.00041 1.92032 A9 1.90043 0.00007 0.00000 0.00042 0.00042 1.90085 A10 1.92073 -0.00007 0.00000 -0.00041 -0.00041 1.92032 A11 1.90043 0.00007 0.00000 0.00042 0.00042 1.90085 A12 1.90043 0.00007 0.00000 0.00042 0.00042 1.90085 A13 1.92073 -0.00007 0.00000 -0.00041 -0.00041 1.92032 A14 1.92073 -0.00007 0.00000 -0.00041 -0.00041 1.92032 A15 1.90043 0.00007 0.00000 0.00042 0.00042 1.90085 A16 1.92073 -0.00007 0.00000 -0.00041 -0.00041 1.92032 A17 1.90043 0.00007 0.00000 0.00042 0.00042 1.90085 A18 1.90043 0.00007 0.00000 0.00042 0.00042 1.90085 A19 1.92073 -0.00007 0.00000 -0.00041 -0.00041 1.92032 A20 1.92073 -0.00007 0.00000 -0.00041 -0.00041 1.92032 A21 1.90043 0.00007 0.00000 0.00042 0.00042 1.90085 A22 1.92073 -0.00007 0.00000 -0.00041 -0.00041 1.92032 A23 1.90043 0.00007 0.00000 0.00042 0.00042 1.90085 A24 1.90043 0.00007 0.00000 0.00042 0.00042 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D33 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D34 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000929 0.001800 YES RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-3.710295D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5095 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.0901 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0901 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0901 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5095 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0901 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0901 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0901 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5095 -DE/DX = 0.0001 ! ! R13 R(13,14) 1.0901 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0901 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0901 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5095 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 110.0495 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 110.0495 -DE/DX = -0.0001 ! ! A3 A(2,1,17) 108.8865 -DE/DX = 0.0001 ! ! A4 A(3,1,4) 110.0495 -DE/DX = -0.0001 ! ! A5 A(3,1,17) 108.8865 -DE/DX = 0.0001 ! ! A6 A(4,1,17) 108.8865 -DE/DX = 0.0001 ! ! A7 A(6,5,7) 110.0495 -DE/DX = -0.0001 ! ! A8 A(6,5,8) 110.0495 -DE/DX = -0.0001 ! ! A9 A(6,5,17) 108.8865 -DE/DX = 0.0001 ! ! A10 A(7,5,8) 110.0495 -DE/DX = -0.0001 ! ! A11 A(7,5,17) 108.8865 -DE/DX = 0.0001 ! ! A12 A(8,5,17) 108.8865 -DE/DX = 0.0001 ! ! A13 A(10,9,11) 110.0495 -DE/DX = -0.0001 ! ! A14 A(10,9,12) 110.0495 -DE/DX = -0.0001 ! ! A15 A(10,9,17) 108.8865 -DE/DX = 0.0001 ! ! A16 A(11,9,12) 110.0495 -DE/DX = -0.0001 ! ! A17 A(11,9,17) 108.8865 -DE/DX = 0.0001 ! ! A18 A(12,9,17) 108.8865 -DE/DX = 0.0001 ! ! A19 A(14,13,15) 110.0495 -DE/DX = -0.0001 ! ! A20 A(14,13,16) 110.0495 -DE/DX = -0.0001 ! ! A21 A(14,13,17) 108.8865 -DE/DX = 0.0001 ! ! A22 A(15,13,16) 110.0495 -DE/DX = -0.0001 ! ! A23 A(15,13,17) 108.8865 -DE/DX = 0.0001 ! ! A24 A(16,13,17) 108.8865 -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) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.0 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -60.0 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -60.0 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.0 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 180.0 -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) -60.0 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 180.0 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 180.0 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 60.0 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.0 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -60.0 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 180.0 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-044|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| HW4717|21-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq||jun N(CH3)4 sym freq||1,1|C,-0.0000000014,0.00 00000038,1.50945443|H,0.8932542955,-0.5157206005,1.86232489|H,-0.00000 00049,1.0314412209,1.8623248848|H,-0.8932542958,-0.515720606,1.8623248 883|C,0.0000000048,-1.423127287,-0.5031514736|H,-0.8932542896,-1.92772 36161,-0.1345489067|H,0.0000000058,-1.4120030094,-1.5932270639|H,0.893 2543016,-1.9277236106,-0.134548905|C,-1.2324643834,0.7115636369,-0.503 1514808|H,-1.2228304773,1.7374427137,-0.1345489174|H,-1.2228304727,0.7 060014935,-1.593227071|H,-2.1160847682,0.1902808869,-0.1345489138|C,1. 23246438,0.7115636444,-0.5031514784|H,2.1160847673,0.1902808998,-0.134 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File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 16:21:36 2019.