Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10292. 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 10-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jsr3217\3rdyearlab\jsr_pch34optwcorrectsym+nbo.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=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; -------------------------------- pch34+ opt w correct sym and NBO -------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P 0. 0. 0. C 0. 0. 1.82 H 0. 1.00881 2.17667 H -0.87365 -0.5044 2.17667 H 0.87365 -0.5044 2.17667 C 0. -1.71591 -0.60667 H -0.87365 -2.22032 -0.25 H 0. -1.71591 -1.67667 H 0.87365 -2.22032 -0.25 C -1.48602 0.85796 -0.60667 H -1.48602 1.86676 -0.25 H -1.48602 0.85796 -1.67667 H -2.35967 0.35355 -0.25 C 1.48602 0.85796 -0.60667 H 2.35967 0.35355 -0.25 H 1.48602 0.85796 -1.67667 H 1.48602 1.86676 -0.25 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 15 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.820000 3 1 0 0.000000 1.008806 2.176666 4 1 0 -0.873651 -0.504403 2.176666 5 1 0 0.873651 -0.504403 2.176666 6 6 0 0.000000 -1.715913 -0.606667 7 1 0 -0.873651 -2.220315 -0.250000 8 1 0 0.000000 -1.715912 -1.676667 9 1 0 0.873651 -2.220315 -0.250000 10 6 0 -1.486024 0.857956 -0.606667 11 1 0 -1.486024 1.866762 -0.250000 12 1 0 -1.486024 0.857956 -1.676667 13 1 0 -2.359675 0.353553 -0.250000 14 6 0 1.486024 0.857956 -0.606667 15 1 0 2.359675 0.353553 -0.250000 16 1 0 1.486024 0.857956 -1.676667 17 1 0 1.486024 1.866762 -0.250000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.820000 0.000000 3 H 2.399076 1.070000 0.000000 4 H 2.399076 1.070000 1.747303 0.000000 5 H 2.399076 1.070000 1.747303 1.747303 0.000000 6 C 1.820000 2.972048 3.895001 3.158792 3.158792 7 H 2.399076 3.158792 4.132698 2.972047 3.447627 8 H 2.399076 3.895001 4.719350 4.132698 4.132698 9 H 2.399076 3.158792 4.132698 3.447627 2.972047 10 C 1.820000 2.972048 3.158792 3.158792 3.895001 11 H 2.399076 3.158792 2.972047 3.447627 4.132698 12 H 2.399076 3.895001 4.132698 4.132698 4.719350 13 H 2.399076 3.158792 3.447627 2.972047 4.132698 14 C 1.820000 2.972048 3.158792 3.895001 3.158792 15 H 2.399076 3.158792 3.447627 4.132698 2.972047 16 H 2.399076 3.895001 4.132698 4.719350 4.132698 17 H 2.399076 3.158792 2.972047 4.132698 3.447627 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.972048 3.158792 3.158792 3.895001 0.000000 11 H 3.895001 4.132698 4.132698 4.719350 1.070000 12 H 3.158792 3.447627 2.972047 4.132698 1.070000 13 H 3.158792 2.972047 3.447627 4.132698 1.070000 14 C 2.972048 3.895001 3.158792 3.158792 2.972048 15 H 3.158792 4.132698 3.447627 2.972047 3.895001 16 H 3.158792 4.132698 2.972047 3.447627 3.158792 17 H 3.895001 4.719350 4.132698 4.132698 3.158792 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 C 3.158792 3.158792 3.895001 0.000000 15 H 4.132698 4.132698 4.719350 1.070000 0.000000 16 H 3.447627 2.972047 4.132698 1.070000 1.747303 17 H 2.972047 3.447627 4.132698 1.070000 1.747303 16 17 16 H 0.000000 17 H 1.747303 0.000000 Stoichiometry C4H12P(1+) Framework group TD[O(P),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 15 0 0.000000 0.000000 0.000000 2 6 0 1.050778 1.050778 1.050778 3 1 0 1.668542 1.668542 0.433012 4 1 0 0.433012 1.668542 1.668542 5 1 0 1.668542 0.433012 1.668542 6 6 0 -1.050778 -1.050778 1.050778 7 1 0 -1.668542 -0.433012 1.668542 8 1 0 -1.668542 -1.668542 0.433012 9 1 0 -0.433012 -1.668542 1.668542 10 6 0 -1.050778 1.050778 -1.050778 11 1 0 -0.433012 1.668542 -1.668542 12 1 0 -1.668542 0.433012 -1.668542 13 1 0 -1.668542 1.668542 -0.433012 14 6 0 1.050778 -1.050778 -1.050778 15 1 0 1.668542 -1.668542 -0.433012 16 1 0 0.433012 -1.668542 -1.668542 17 1 0 1.668542 -0.433012 -1.668542 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3160997 3.3160997 3.3160997 Standard basis: 6-31G(d,p) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted cartesian basis functions of B3 symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 34 symmetry adapted basis functions of B1 symmetry. There are 34 symmetry adapted basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of B3 symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.7075025942 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= 139 RedAO= T EigKep= 3.47D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (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=59284359. 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) = -500.822929379 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10497588D+02 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=59211271. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.72D+01 2.46D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.16D+00 5.38D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.63D-02 3.22D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 5.32D-04 4.49D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 3.69D-06 4.82D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.39D-08 3.07D-05. 11 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 7.12D-11 2.18D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 3.28D-13 9.46D-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 58.91 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) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.34209 -10.37088 -10.37088 -10.37088 -10.37087 Alpha occ. eigenvalues -- -6.80772 -4.96924 -4.96924 -4.96924 -0.99536 Alpha occ. eigenvalues -- -0.89747 -0.89747 -0.89747 -0.73700 -0.63834 Alpha occ. eigenvalues -- -0.63834 -0.63834 -0.60845 -0.60845 -0.58543 Alpha occ. eigenvalues -- -0.58543 -0.58543 -0.54028 -0.54028 -0.54028 Alpha virt. eigenvalues -- -0.10837 -0.10837 -0.10837 -0.09847 -0.05410 Alpha virt. eigenvalues -- -0.03510 -0.03510 -0.03510 -0.03369 -0.03369 Alpha virt. eigenvalues -- 0.00972 0.00972 0.00972 0.03316 0.03316 Alpha virt. eigenvalues -- 0.03316 0.19819 0.19819 0.19819 0.24167 Alpha virt. eigenvalues -- 0.24167 0.30155 0.43602 0.43602 0.43602 Alpha virt. eigenvalues -- 0.46168 0.46168 0.46168 0.47425 0.56804 Alpha virt. eigenvalues -- 0.56804 0.56804 0.56951 0.56951 0.69528 Alpha virt. eigenvalues -- 0.69528 0.69528 0.71061 0.71061 0.71061 Alpha virt. eigenvalues -- 0.71660 0.71660 0.71660 0.73165 0.75248 Alpha virt. eigenvalues -- 0.75248 0.83466 0.83466 0.83466 1.10288 Alpha virt. eigenvalues -- 1.10288 1.10288 1.22547 1.22547 1.22547 Alpha virt. eigenvalues -- 1.23395 1.30544 1.30544 1.50021 1.50021 Alpha virt. eigenvalues -- 1.50021 1.75462 1.85852 1.85852 1.85852 Alpha virt. eigenvalues -- 1.85907 1.89535 1.89535 1.90160 1.90160 Alpha virt. eigenvalues -- 1.90160 1.96714 1.96714 1.96714 1.97727 Alpha virt. eigenvalues -- 1.97727 1.97727 2.16748 2.16748 2.16748 Alpha virt. eigenvalues -- 2.21388 2.21388 2.21388 2.22455 2.22455 Alpha virt. eigenvalues -- 2.43852 2.49598 2.49598 2.49598 2.65665 Alpha virt. eigenvalues -- 2.65665 2.69946 2.69946 2.69946 2.71830 Alpha virt. eigenvalues -- 2.71830 2.71830 3.03094 3.07603 3.07603 Alpha virt. eigenvalues -- 3.07603 3.26922 3.26922 3.26922 3.28713 Alpha virt. eigenvalues -- 3.28713 3.29304 3.29304 3.29304 3.35097 Alpha virt. eigenvalues -- 4.26288 4.27593 4.27593 4.27593 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34209 -10.37088 -10.37088 -10.37088 -10.37087 1 1 P 1S 0.99624 0.00000 0.00000 0.00000 -0.00001 2 2S 0.01418 0.00000 0.00000 0.00000 -0.00033 3 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 6 3S -0.02734 0.00000 0.00000 0.00000 -0.00108 7 3PX 0.00000 0.00054 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00054 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00054 0.00000 10 4S 0.00421 0.00000 0.00000 0.00000 0.01551 11 4PX 0.00000 0.00258 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00258 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00258 0.00000 14 5XX 0.00945 0.00000 0.00000 0.00000 -0.00021 15 5YY 0.00945 0.00000 0.00000 0.00000 -0.00021 16 5ZZ 0.00945 0.00000 0.00000 0.00000 -0.00021 17 5XY 0.00000 0.00000 0.00000 0.00006 0.00000 18 5XZ 0.00000 0.00000 0.00006 0.00000 0.00000 19 5YZ 0.00000 0.00006 0.00000 0.00000 0.00000 20 2 C 1S 0.00000 0.49644 0.49644 0.49644 0.49647 21 2S 0.00007 0.02522 0.02522 0.02522 0.02548 22 2PX -0.00005 -0.00015 -0.00011 -0.00011 -0.00010 23 2PY -0.00005 -0.00011 -0.00015 -0.00011 -0.00010 24 2PZ -0.00005 -0.00011 -0.00011 -0.00015 -0.00010 25 3S 0.00072 -0.00795 -0.00795 -0.00795 -0.00968 26 3PX 0.00005 0.00048 0.00024 0.00024 0.00131 27 3PY 0.00005 0.00024 0.00048 0.00024 0.00131 28 3PZ 0.00005 0.00024 0.00024 0.00048 0.00131 29 4XX -0.00004 -0.00452 -0.00457 -0.00457 -0.00457 30 4YY -0.00004 -0.00457 -0.00452 -0.00457 -0.00457 31 4ZZ -0.00004 -0.00457 -0.00457 -0.00452 -0.00457 32 4XY -0.00008 -0.00005 -0.00005 -0.00009 -0.00013 33 4XZ -0.00008 -0.00005 -0.00009 -0.00005 -0.00013 34 4YZ -0.00008 -0.00009 -0.00005 -0.00005 -0.00013 35 3 H 1S -0.00007 -0.00006 -0.00006 -0.00009 -0.00001 36 2S -0.00034 0.00088 0.00088 0.00166 0.00053 37 3PX 0.00002 0.00005 0.00008 0.00000 0.00007 38 3PY 0.00002 0.00008 0.00005 0.00000 0.00007 39 3PZ -0.00001 -0.00007 -0.00007 -0.00009 -0.00008 40 4 H 1S -0.00007 -0.00009 -0.00006 -0.00006 -0.00001 41 2S -0.00034 0.00166 0.00088 0.00088 0.00053 42 3PX -0.00001 -0.00009 -0.00007 -0.00007 -0.00008 43 3PY 0.00002 0.00000 0.00005 0.00008 0.00007 44 3PZ 0.00002 0.00000 0.00008 0.00005 0.00007 45 5 H 1S -0.00007 -0.00006 -0.00009 -0.00006 -0.00001 46 2S -0.00034 0.00088 0.00166 0.00088 0.00053 47 3PX 0.00002 0.00005 0.00000 0.00008 0.00007 48 3PY -0.00001 -0.00007 -0.00009 -0.00007 -0.00008 49 3PZ 0.00002 0.00008 0.00000 0.00005 0.00007 50 6 C 1S 0.00000 -0.49644 -0.49644 0.49644 0.49647 51 2S 0.00007 -0.02522 -0.02522 0.02522 0.02548 52 2PX 0.00005 -0.00015 -0.00011 0.00011 0.00010 53 2PY 0.00005 -0.00011 -0.00015 0.00011 0.00010 54 2PZ -0.00005 0.00011 0.00011 -0.00015 -0.00010 55 3S 0.00072 0.00795 0.00795 -0.00795 -0.00968 56 3PX -0.00005 0.00048 0.00024 -0.00024 -0.00131 57 3PY -0.00005 0.00024 0.00048 -0.00024 -0.00131 58 3PZ 0.00005 -0.00024 -0.00024 0.00048 0.00131 59 4XX -0.00004 0.00452 0.00457 -0.00457 -0.00457 60 4YY -0.00004 0.00457 0.00452 -0.00457 -0.00457 61 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0.00000 0.00000 0.00006 139 3PZ 0.00009 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 2S 0.09146 132 3PX 0.00000 0.00028 133 3PY 0.00000 0.00000 0.00029 134 3PZ 0.00000 0.00000 0.00000 0.00029 135 17 H 1S -0.00405 0.00006 0.00005 0.00000 0.21240 136 2S -0.00874 0.00014 0.00009 0.00000 0.08787 137 3PX 0.00009 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00014 0.00000 0.00000 0.00000 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 2S 0.09146 137 3PX 0.00000 0.00029 138 3PY 0.00000 0.00000 0.00028 139 3PZ 0.00000 0.00000 0.00000 0.00029 Gross orbital populations: 1 1 1 P 1S 1.99855 2 2S 1.98953 3 2PX 1.98890 4 2PY 1.98890 5 2PZ 1.98890 6 3S 1.20997 7 3PX 0.79678 8 3PY 0.79678 9 3PZ 0.79678 10 4S 0.15965 11 4PX 0.13422 12 4PY 0.13422 13 4PZ 0.13422 14 5XX 0.00056 15 5YY 0.00056 16 5ZZ 0.00056 17 5XY 0.05678 18 5XZ 0.05678 19 5YZ 0.05678 20 2 C 1S 1.99198 21 2S 0.68197 22 2PX 0.72010 23 2PY 0.72010 24 2PZ 0.72010 25 3S 0.67801 26 3PX 0.33620 27 3PY 0.33620 28 3PZ 0.33620 29 4XX -0.01153 30 4YY -0.01153 31 4ZZ -0.01153 32 4XY 0.00749 33 4XZ 0.00749 34 4YZ 0.00749 35 3 H 1S 0.52434 36 2S 0.26852 37 3PX 0.00459 38 3PY 0.00459 39 3PZ 0.00427 40 4 H 1S 0.52434 41 2S 0.26852 42 3PX 0.00427 43 3PY 0.00459 44 3PZ 0.00459 45 5 H 1S 0.52434 46 2S 0.26852 47 3PX 0.00459 48 3PY 0.00427 49 3PZ 0.00459 50 6 C 1S 1.99198 51 2S 0.68197 52 2PX 0.72010 53 2PY 0.72010 54 2PZ 0.72010 55 3S 0.67801 56 3PX 0.33620 57 3PY 0.33620 58 3PZ 0.33620 59 4XX -0.01153 60 4YY -0.01153 61 4ZZ -0.01153 62 4XY 0.00749 63 4XZ 0.00749 64 4YZ 0.00749 65 7 H 1S 0.52434 66 2S 0.26852 67 3PX 0.00459 68 3PY 0.00427 69 3PZ 0.00459 70 8 H 1S 0.52434 71 2S 0.26852 72 3PX 0.00459 73 3PY 0.00459 74 3PZ 0.00427 75 9 H 1S 0.52434 76 2S 0.26852 77 3PX 0.00427 78 3PY 0.00459 79 3PZ 0.00459 80 10 C 1S 1.99198 81 2S 0.68197 82 2PX 0.72010 83 2PY 0.72010 84 2PZ 0.72010 85 3S 0.67801 86 3PX 0.33620 87 3PY 0.33620 88 3PZ 0.33620 89 4XX -0.01153 90 4YY -0.01153 91 4ZZ -0.01153 92 4XY 0.00749 93 4XZ 0.00749 94 4YZ 0.00749 95 11 H 1S 0.52434 96 2S 0.26852 97 3PX 0.00427 98 3PY 0.00459 99 3PZ 0.00459 100 12 H 1S 0.52434 101 2S 0.26852 102 3PX 0.00459 103 3PY 0.00427 104 3PZ 0.00459 105 13 H 1S 0.52434 106 2S 0.26852 107 3PX 0.00459 108 3PY 0.00459 109 3PZ 0.00427 110 14 C 1S 1.99198 111 2S 0.68197 112 2PX 0.72010 113 2PY 0.72010 114 2PZ 0.72010 115 3S 0.67801 116 3PX 0.33620 117 3PY 0.33620 118 3PZ 0.33620 119 4XX -0.01153 120 4YY -0.01153 121 4ZZ -0.01153 122 4XY 0.00749 123 4XZ 0.00749 124 4YZ 0.00749 125 15 H 1S 0.52434 126 2S 0.26852 127 3PX 0.00459 128 3PY 0.00459 129 3PZ 0.00427 130 16 H 1S 0.52434 131 2S 0.26852 132 3PX 0.00427 133 3PY 0.00459 134 3PZ 0.00459 135 17 H 1S 0.52434 136 2S 0.26852 137 3PX 0.00459 138 3PY 0.00427 139 3PZ 0.00459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.174458 0.345978 -0.022413 -0.022413 -0.022413 0.345978 2 C 0.345978 5.117863 0.381919 0.381919 0.381919 -0.031707 3 H -0.022413 0.381919 0.480449 -0.016512 -0.016512 0.001703 4 H -0.022413 0.381919 -0.016512 0.480449 -0.016512 -0.001808 5 H -0.022413 0.381919 -0.016512 -0.016512 0.480449 -0.001808 6 C 0.345978 -0.031707 0.001703 -0.001808 -0.001808 5.117863 7 H -0.022413 -0.001808 0.000006 0.000800 -0.000152 0.381919 8 H -0.022413 0.001703 -0.000031 0.000006 0.000006 0.381919 9 H -0.022413 -0.001808 0.000006 -0.000152 0.000800 0.381919 10 C 0.345978 -0.031707 -0.001808 -0.001808 0.001703 -0.031707 11 H -0.022413 -0.001808 0.000800 -0.000152 0.000006 0.001703 12 H -0.022413 0.001703 0.000006 0.000006 -0.000031 -0.001808 13 H -0.022413 -0.001808 -0.000152 0.000800 0.000006 -0.001808 14 C 0.345978 -0.031707 -0.001808 0.001703 -0.001808 -0.031707 15 H -0.022413 -0.001808 -0.000152 0.000006 0.000800 -0.001808 16 H -0.022413 0.001703 0.000006 -0.000031 0.000006 -0.001808 17 H -0.022413 -0.001808 0.000800 0.000006 -0.000152 0.001703 7 8 9 10 11 12 1 P -0.022413 -0.022413 -0.022413 0.345978 -0.022413 -0.022413 2 C -0.001808 0.001703 -0.001808 -0.031707 -0.001808 0.001703 3 H 0.000006 -0.000031 0.000006 -0.001808 0.000800 0.000006 4 H 0.000800 0.000006 -0.000152 -0.001808 -0.000152 0.000006 5 H -0.000152 0.000006 0.000800 0.001703 0.000006 -0.000031 6 C 0.381919 0.381919 0.381919 -0.031707 0.001703 -0.001808 7 H 0.480449 -0.016512 -0.016512 -0.001808 0.000006 -0.000152 8 H -0.016512 0.480449 -0.016512 -0.001808 0.000006 0.000800 9 H -0.016512 -0.016512 0.480449 0.001703 -0.000031 0.000006 10 C -0.001808 -0.001808 0.001703 5.117863 0.381919 0.381919 11 H 0.000006 0.000006 -0.000031 0.381919 0.480449 -0.016512 12 H -0.000152 0.000800 0.000006 0.381919 -0.016512 0.480449 13 H 0.000800 -0.000152 0.000006 0.381919 -0.016512 -0.016512 14 C 0.001703 -0.001808 -0.001808 -0.031707 -0.001808 -0.001808 15 H 0.000006 -0.000152 0.000800 0.001703 0.000006 0.000006 16 H 0.000006 0.000800 -0.000152 -0.001808 -0.000152 0.000800 17 H -0.000031 0.000006 0.000006 -0.001808 0.000800 -0.000152 13 14 15 16 17 1 P -0.022413 0.345978 -0.022413 -0.022413 -0.022413 2 C -0.001808 -0.031707 -0.001808 0.001703 -0.001808 3 H -0.000152 -0.001808 -0.000152 0.000006 0.000800 4 H 0.000800 0.001703 0.000006 -0.000031 0.000006 5 H 0.000006 -0.001808 0.000800 0.000006 -0.000152 6 C -0.001808 -0.031707 -0.001808 -0.001808 0.001703 7 H 0.000800 0.001703 0.000006 0.000006 -0.000031 8 H -0.000152 -0.001808 -0.000152 0.000800 0.000006 9 H 0.000006 -0.001808 0.000800 -0.000152 0.000006 10 C 0.381919 -0.031707 0.001703 -0.001808 -0.001808 11 H -0.016512 -0.001808 0.000006 -0.000152 0.000800 12 H -0.016512 -0.001808 0.000006 0.000800 -0.000152 13 H 0.480449 0.001703 -0.000031 0.000006 0.000006 14 C 0.001703 5.117863 0.381919 0.381919 0.381919 15 H -0.000031 0.381919 0.480449 -0.016512 -0.016512 16 H 0.000006 0.381919 -0.016512 0.480449 -0.016512 17 H 0.000006 0.381919 -0.016512 -0.016512 0.480449 Mulliken charges: 1 1 P 0.710590 2 C -0.508734 3 H 0.193696 4 H 0.193696 5 H 0.193696 6 C -0.508734 7 H 0.193696 8 H 0.193696 9 H 0.193696 10 C -0.508734 11 H 0.193696 12 H 0.193696 13 H 0.193696 14 C -0.508734 15 H 0.193696 16 H 0.193696 17 H 0.193696 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.710590 2 C 0.072353 6 C 0.072353 10 C 0.072353 14 C 0.072353 APT charges: 1 1 P 1.243246 2 C -0.275831 3 H 0.071673 4 H 0.071673 5 H 0.071673 6 C -0.275831 7 H 0.071673 8 H 0.071673 9 H 0.071673 10 C -0.275831 11 H 0.071673 12 H 0.071673 13 H 0.071673 14 C -0.275831 15 H 0.071673 16 H 0.071673 17 H 0.071673 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 1.243246 2 C -0.060811 6 C -0.060811 10 C -0.060811 14 C -0.060811 Electronic spatial extent (au): = 600.2119 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= -31.2401 YY= -31.2401 ZZ= -31.2401 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= 2.0686 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -244.5836 YYYY= -244.5836 ZZZZ= -244.5836 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.0307 XXZZ= -74.0307 YYZZ= -74.0307 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.637075025942D+02 E-N=-1.695834113125D+03 KE= 4.982224684873D+02 Symmetry A KE= 2.854298329071D+02 Symmetry B1 KE= 7.093087852674D+01 Symmetry B2 KE= 7.093087852674D+01 Symmetry B3 KE= 7.093087852674D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342090 106.043692 2 (T2)--O -10.370875 15.879733 3 (T2)--O -10.370875 15.879733 4 (T2)--O -10.370875 15.879733 5 (A1)--O -10.370870 15.880455 6 (A1)--O -6.807717 15.682207 7 (T2)--O -4.969240 14.704704 8 (T2)--O -4.969240 14.704704 9 (T2)--O -4.969240 14.704704 10 (A1)--O -0.995359 1.491567 11 (T2)--O -0.897471 1.381769 12 (T2)--O -0.897471 1.381769 13 (T2)--O -0.897471 1.381769 14 (A1)--O -0.737002 1.654032 15 (T2)--O -0.638341 1.031973 16 (T2)--O -0.638341 1.031973 17 (T2)--O -0.638341 1.031973 18 (E)--O -0.608454 0.981481 19 (E)--O -0.608454 0.981481 20 (T1)--O -0.585435 1.064867 21 (T1)--O -0.585435 1.064867 22 (T1)--O -0.585435 1.064867 23 (T2)--O -0.540283 1.402394 24 (T2)--O -0.540283 1.402394 25 (T2)--O -0.540283 1.402394 26 (T2)--V -0.108371 1.525962 27 (T2)--V -0.108371 1.525962 28 (T2)--V -0.108371 1.525962 29 (A1)--V -0.098473 0.868394 30 (A1)--V -0.054101 2.713458 31 (T2)--V -0.035104 0.835010 32 (T2)--V -0.035104 0.835010 33 (T2)--V -0.035104 0.835010 34 (E)--V -0.033695 0.821479 35 (E)--V -0.033695 0.821479 36 (T2)--V 0.009724 1.127378 37 (T2)--V 0.009724 1.127378 38 (T2)--V 0.009724 1.127378 39 (T1)--V 0.033163 0.992793 40 (T1)--V 0.033163 0.992793 41 (T1)--V 0.033163 0.992793 42 (T2)--V 0.198189 1.929435 43 (T2)--V 0.198189 1.929435 44 (T2)--V 0.198189 1.929435 45 (E)--V 0.241671 1.705004 46 (E)--V 0.241671 1.705004 47 (A1)--V 0.301550 1.666329 48 (T2)--V 0.436024 1.939128 49 (T2)--V 0.436024 1.939128 50 (T2)--V 0.436024 1.939128 51 (T2)--V 0.461678 1.830235 52 (T2)--V 0.461678 1.830235 53 (T2)--V 0.461678 1.830235 54 (A1)--V 0.474249 1.851653 55 (T1)--V 0.568039 1.766680 56 (T1)--V 0.568039 1.766680 57 (T1)--V 0.568039 1.766680 58 (E)--V 0.569509 1.891635 59 (E)--V 0.569509 1.891635 60 (T2)--V 0.695275 2.298584 61 (T2)--V 0.695275 2.298584 62 (T2)--V 0.695275 2.298584 63 (T1)--V 0.710613 2.500926 64 (T1)--V 0.710613 2.500926 65 (T1)--V 0.710613 2.500926 66 (T2)--V 0.716602 2.684385 67 (T2)--V 0.716602 2.684385 68 (T2)--V 0.716602 2.684385 69 (A1)--V 0.731650 2.587860 70 (E)--V 0.752482 2.450735 71 (E)--V 0.752482 2.450735 72 (T2)--V 0.834656 2.769346 73 (T2)--V 0.834656 2.769346 74 (T2)--V 0.834656 2.769346 75 (T2)--V 1.102885 2.276856 76 (T2)--V 1.102885 2.276856 77 (T2)--V 1.102885 2.276856 78 (T1)--V 1.225467 2.457919 79 (T1)--V 1.225467 2.457919 80 (T1)--V 1.225467 2.457919 81 (A1)--V 1.233952 2.319499 82 (E)--V 1.305441 2.561193 83 (E)--V 1.305441 2.561193 84 (T2)--V 1.500205 2.729184 85 (T2)--V 1.500205 2.729184 86 (T2)--V 1.500205 2.729184 87 (A1)--V 1.754623 3.743136 88 (T1)--V 1.858515 2.853213 89 (T1)--V 1.858515 2.853213 90 (T1)--V 1.858515 2.853213 91 (A2)--V 1.859073 2.850141 92 (E)--V 1.895348 3.132047 93 (E)--V 1.895348 3.132047 94 (T2)--V 1.901604 3.247497 95 (T2)--V 1.901604 3.247497 96 (T2)--V 1.901604 3.247497 97 (T1)--V 1.967138 3.305876 98 (T1)--V 1.967138 3.305876 99 (T1)--V 1.967138 3.305876 100 (T2)--V 1.977270 3.571418 101 (T2)--V 1.977270 3.571418 102 (T2)--V 1.977270 3.571418 103 (T1)--V 2.167481 3.248917 104 (T1)--V 2.167481 3.248917 105 (T1)--V 2.167481 3.248917 106 (T2)--V 2.213882 3.370864 107 (T2)--V 2.213882 3.370864 108 (T2)--V 2.213882 3.370864 109 (E)--V 2.224549 3.432414 110 (E)--V 2.224549 3.432414 111 (A1)--V 2.438523 3.540327 112 (T2)--V 2.495984 3.568803 113 (T2)--V 2.495984 3.568803 114 (T2)--V 2.495984 3.568803 115 (E)--V 2.656654 3.837865 116 (E)--V 2.656654 3.837865 117 (T1)--V 2.699461 3.833558 118 (T1)--V 2.699461 3.833558 119 (T1)--V 2.699461 3.833558 120 (T2)--V 2.718303 3.877852 121 (T2)--V 2.718303 3.877852 122 (T2)--V 2.718303 3.877852 123 (A1)--V 3.030942 5.367351 124 (T2)--V 3.076026 5.036911 125 (T2)--V 3.076026 5.036911 126 (T2)--V 3.076026 5.036911 127 (T2)--V 3.269217 5.208034 128 (T2)--V 3.269217 5.208034 129 (T2)--V 3.269217 5.208034 130 (E)--V 3.287131 5.205331 131 (E)--V 3.287131 5.205331 132 (T1)--V 3.293039 5.189407 133 (T1)--V 3.293039 5.189407 134 (T1)--V 3.293039 5.189407 135 (A1)--V 3.350966 10.457003 136 (A1)--V 4.262880 9.972402 137 (T2)--V 4.275932 10.009121 138 (T2)--V 4.275932 10.009121 139 (T2)--V 4.275932 10.009121 Total kinetic energy from orbitals= 4.982224684873D+02 Exact polarizability: 58.907 0.000 58.907 0.000 0.000 58.907 Approx polarizability: 80.941 0.000 80.941 0.000 0.000 80.941 ******************************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: pch34+ opt w correct sym and NBO Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.50070 2 P 1 S Cor( 2S) 1.99873 -7.46124 3 P 1 S Val( 3S) 1.04704 -0.57152 4 P 1 S Ryd( 4S) 0.00183 0.50194 5 P 1 S Ryd( 5S) 0.00000 3.25143 6 P 1 px Cor( 2p) 1.99984 -4.95990 7 P 1 px Val( 3p) 0.75340 -0.24864 8 P 1 px Ryd( 4p) 0.00049 0.23142 9 P 1 py Cor( 2p) 1.99984 -4.95990 10 P 1 py Val( 3p) 0.75340 -0.24864 11 P 1 py Ryd( 4p) 0.00049 0.23142 12 P 1 pz Cor( 2p) 1.99984 -4.95990 13 P 1 pz Val( 3p) 0.75340 -0.24864 14 P 1 pz Ryd( 4p) 0.00049 0.23142 15 P 1 dxy Ryd( 3d) 0.01114 0.87896 16 P 1 dxz Ryd( 3d) 0.01114 0.87896 17 P 1 dyz Ryd( 3d) 0.01114 0.87896 18 P 1 dx2y2 Ryd( 3d) 0.00439 0.65135 19 P 1 dz2 Ryd( 3d) 0.00439 0.65135 20 C 2 S Cor( 1S) 1.99941 -10.24578 21 C 2 S Val( 2S) 1.19227 -0.51317 22 C 2 S Ryd( 3S) 0.00157 1.00135 23 C 2 S Ryd( 4S) 0.00002 4.11803 24 C 2 px Val( 2p) 1.27947 -0.31066 25 C 2 px Ryd( 3p) 0.00152 0.48426 26 C 2 py Val( 2p) 1.27947 -0.31066 27 C 2 py Ryd( 3p) 0.00152 0.48426 28 C 2 pz Val( 2p) 1.27947 -0.31066 29 C 2 pz Ryd( 3p) 0.00152 0.48426 30 C 2 dxy Ryd( 3d) 0.00092 2.26843 31 C 2 dxz Ryd( 3d) 0.00092 2.26843 32 C 2 dyz Ryd( 3d) 0.00092 2.26843 33 C 2 dx2y2 Ryd( 3d) 0.00010 1.77410 34 C 2 dz2 Ryd( 3d) 0.00010 1.77410 35 H 3 S Val( 1S) 0.70660 -0.06013 36 H 3 S Ryd( 2S) 0.00060 0.48582 37 H 3 px Ryd( 2p) 0.00017 2.39645 38 H 3 py Ryd( 2p) 0.00017 2.39645 39 H 3 pz Ryd( 2p) 0.00015 2.38397 40 H 4 S Val( 1S) 0.70660 -0.06013 41 H 4 S Ryd( 2S) 0.00060 0.48582 42 H 4 px Ryd( 2p) 0.00015 2.38397 43 H 4 py Ryd( 2p) 0.00017 2.39645 44 H 4 pz Ryd( 2p) 0.00017 2.39645 45 H 5 S Val( 1S) 0.70660 -0.06013 46 H 5 S Ryd( 2S) 0.00060 0.48582 47 H 5 px Ryd( 2p) 0.00017 2.39645 48 H 5 py Ryd( 2p) 0.00015 2.38397 49 H 5 pz Ryd( 2p) 0.00017 2.39645 50 C 6 S Cor( 1S) 1.99941 -10.24578 51 C 6 S Val( 2S) 1.19227 -0.51317 52 C 6 S Ryd( 3S) 0.00157 1.00135 53 C 6 S Ryd( 4S) 0.00002 4.11803 54 C 6 px Val( 2p) 1.27947 -0.31066 55 C 6 px Ryd( 3p) 0.00152 0.48426 56 C 6 py Val( 2p) 1.27947 -0.31066 57 C 6 py Ryd( 3p) 0.00152 0.48426 58 C 6 pz Val( 2p) 1.27947 -0.31066 59 C 6 pz Ryd( 3p) 0.00152 0.48426 60 C 6 dxy Ryd( 3d) 0.00092 2.26843 61 C 6 dxz Ryd( 3d) 0.00092 2.26843 62 C 6 dyz Ryd( 3d) 0.00092 2.26843 63 C 6 dx2y2 Ryd( 3d) 0.00010 1.77410 64 C 6 dz2 Ryd( 3d) 0.00010 1.77410 65 H 7 S Val( 1S) 0.70660 -0.06013 66 H 7 S Ryd( 2S) 0.00060 0.48582 67 H 7 px Ryd( 2p) 0.00017 2.39645 68 H 7 py Ryd( 2p) 0.00015 2.38397 69 H 7 pz Ryd( 2p) 0.00017 2.39645 70 H 8 S Val( 1S) 0.70660 -0.06013 71 H 8 S Ryd( 2S) 0.00060 0.48582 72 H 8 px Ryd( 2p) 0.00017 2.39645 73 H 8 py Ryd( 2p) 0.00017 2.39645 74 H 8 pz Ryd( 2p) 0.00015 2.38397 75 H 9 S Val( 1S) 0.70660 -0.06013 76 H 9 S Ryd( 2S) 0.00060 0.48582 77 H 9 px Ryd( 2p) 0.00015 2.38397 78 H 9 py Ryd( 2p) 0.00017 2.39645 79 H 9 pz Ryd( 2p) 0.00017 2.39645 80 C 10 S Cor( 1S) 1.99941 -10.24578 81 C 10 S Val( 2S) 1.19227 -0.51317 82 C 10 S Ryd( 3S) 0.00157 1.00135 83 C 10 S Ryd( 4S) 0.00002 4.11803 84 C 10 px Val( 2p) 1.27947 -0.31066 85 C 10 px Ryd( 3p) 0.00152 0.48426 86 C 10 py Val( 2p) 1.27947 -0.31066 87 C 10 py Ryd( 3p) 0.00152 0.48426 88 C 10 pz Val( 2p) 1.27947 -0.31066 89 C 10 pz Ryd( 3p) 0.00152 0.48426 90 C 10 dxy Ryd( 3d) 0.00092 2.26843 91 C 10 dxz Ryd( 3d) 0.00092 2.26843 92 C 10 dyz Ryd( 3d) 0.00092 2.26843 93 C 10 dx2y2 Ryd( 3d) 0.00010 1.77410 94 C 10 dz2 Ryd( 3d) 0.00010 1.77410 95 H 11 S Val( 1S) 0.70660 -0.06013 96 H 11 S Ryd( 2S) 0.00060 0.48582 97 H 11 px Ryd( 2p) 0.00015 2.38397 98 H 11 py Ryd( 2p) 0.00017 2.39645 99 H 11 pz Ryd( 2p) 0.00017 2.39645 100 H 12 S Val( 1S) 0.70660 -0.06013 101 H 12 S Ryd( 2S) 0.00060 0.48582 102 H 12 px Ryd( 2p) 0.00017 2.39645 103 H 12 py Ryd( 2p) 0.00015 2.38397 104 H 12 pz Ryd( 2p) 0.00017 2.39645 105 H 13 S Val( 1S) 0.70660 -0.06013 106 H 13 S Ryd( 2S) 0.00060 0.48582 107 H 13 px Ryd( 2p) 0.00017 2.39645 108 H 13 py Ryd( 2p) 0.00017 2.39645 109 H 13 pz Ryd( 2p) 0.00015 2.38397 110 C 14 S Cor( 1S) 1.99941 -10.24578 111 C 14 S Val( 2S) 1.19227 -0.51317 112 C 14 S Ryd( 3S) 0.00157 1.00135 113 C 14 S Ryd( 4S) 0.00002 4.11803 114 C 14 px Val( 2p) 1.27947 -0.31066 115 C 14 px Ryd( 3p) 0.00152 0.48426 116 C 14 py Val( 2p) 1.27947 -0.31066 117 C 14 py Ryd( 3p) 0.00152 0.48426 118 C 14 pz Val( 2p) 1.27947 -0.31066 119 C 14 pz Ryd( 3p) 0.00152 0.48426 120 C 14 dxy Ryd( 3d) 0.00092 2.26843 121 C 14 dxz Ryd( 3d) 0.00092 2.26843 122 C 14 dyz Ryd( 3d) 0.00092 2.26843 123 C 14 dx2y2 Ryd( 3d) 0.00010 1.77410 124 C 14 dz2 Ryd( 3d) 0.00010 1.77410 125 H 15 S Val( 1S) 0.70660 -0.06013 126 H 15 S Ryd( 2S) 0.00060 0.48582 127 H 15 px Ryd( 2p) 0.00017 2.39645 128 H 15 py Ryd( 2p) 0.00017 2.39645 129 H 15 pz Ryd( 2p) 0.00015 2.38397 130 H 16 S Val( 1S) 0.70660 -0.06013 131 H 16 S Ryd( 2S) 0.00060 0.48582 132 H 16 px Ryd( 2p) 0.00015 2.38397 133 H 16 py Ryd( 2p) 0.00017 2.39645 134 H 16 pz Ryd( 2p) 0.00017 2.39645 135 H 17 S Val( 1S) 0.70660 -0.06013 136 H 17 S Ryd( 2S) 0.00060 0.48582 137 H 17 px Ryd( 2p) 0.00017 2.39645 138 H 17 py Ryd( 2p) 0.00015 2.38397 139 H 17 pz Ryd( 2p) 0.00017 2.39645 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 1.64901 9.99826 3.30722 0.04552 13.35099 C 2 -1.03920 1.99941 5.03068 0.00911 7.03920 H 3 0.29232 0.00000 0.70660 0.00108 0.70768 H 4 0.29232 0.00000 0.70660 0.00108 0.70768 H 5 0.29232 0.00000 0.70660 0.00108 0.70768 C 6 -1.03920 1.99941 5.03068 0.00911 7.03920 H 7 0.29232 0.00000 0.70660 0.00108 0.70768 H 8 0.29232 0.00000 0.70660 0.00108 0.70768 H 9 0.29232 0.00000 0.70660 0.00108 0.70768 C 10 -1.03920 1.99941 5.03068 0.00911 7.03920 H 11 0.29232 0.00000 0.70660 0.00108 0.70768 H 12 0.29232 0.00000 0.70660 0.00108 0.70768 H 13 0.29232 0.00000 0.70660 0.00108 0.70768 C 14 -1.03920 1.99941 5.03068 0.00911 7.03920 H 15 0.29232 0.00000 0.70660 0.00108 0.70768 H 16 0.29232 0.00000 0.70660 0.00108 0.70768 H 17 0.29232 0.00000 0.70660 0.00108 0.70768 ======================================================================= * Total * 1.00000 17.99588 31.90918 0.09494 50.00000 Natural Population -------------------------------------------------------- Core 17.99588 ( 99.9771% of 18) Valence 31.90918 ( 99.7162% of 32) Natural Minimal Basis 49.90506 ( 99.8101% of 50) Natural Rydberg Basis 0.09494 ( 0.1899% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.05)3p( 2.26)3d( 0.04) C 2 [core]2S( 1.19)2p( 3.84) H 3 1S( 0.71) H 4 1S( 0.71) H 5 1S( 0.71) C 6 [core]2S( 1.19)2p( 3.84) H 7 1S( 0.71) H 8 1S( 0.71) H 9 1S( 0.71) C 10 [core]2S( 1.19)2p( 3.84) H 11 1S( 0.71) H 12 1S( 0.71) H 13 1S( 0.71) C 14 [core]2S( 1.19)2p( 3.84) H 15 1S( 0.71) H 16 1S( 0.71) H 17 1S( 0.71) 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 49.72474 0.27526 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 -------------------------------------------------------- Core 17.99587 ( 99.977% of 18) Valence Lewis 31.72887 ( 99.153% of 32) ================== ============================ Total Lewis 49.72474 ( 99.449% of 50) ----------------------------------------------------- Valence non-Lewis 0.22551 ( 0.451% of 50) Rydberg non-Lewis 0.04975 ( 0.099% of 50) ================== ============================ Total non-Lewis 0.27526 ( 0.551% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98013) BD ( 1) P 1 - C 2 ( 40.70%) 0.6379* P 1 s( 25.00%)p 2.97( 74.16%)d 0.03( 0.84%) 0.0000 0.0001 0.5000 -0.0007 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0528 0.0528 0.0528 0.0000 0.0000 ( 59.30%) 0.7701* C 2 s( 24.23%)p 3.12( 75.69%)d 0.00( 0.08%) 0.0002 0.4919 0.0192 -0.0023 -0.5022 0.0109 -0.5022 0.0109 -0.5022 0.0109 0.0165 0.0165 0.0165 0.0000 0.0000 2. (1.98013) BD ( 1) P 1 - C 6 ( 40.70%) 0.6379* P 1 s( 25.00%)p 2.97( 74.16%)d 0.03( 0.84%) 0.0000 0.0001 0.5000 -0.0007 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0528 -0.0528 -0.0528 0.0000 0.0000 ( 59.30%) 0.7701* C 6 s( 24.23%)p 3.12( 75.69%)d 0.00( 0.08%) 0.0002 0.4919 0.0192 -0.0023 0.5022 -0.0109 0.5022 -0.0109 -0.5022 0.0109 0.0165 -0.0165 -0.0165 0.0000 0.0000 3. (1.98013) BD ( 1) P 1 - C 10 ( 40.70%) 0.6379* P 1 s( 25.00%)p 2.97( 74.16%)d 0.03( 0.84%) 0.0000 0.0001 0.5000 -0.0007 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0528 0.0528 -0.0528 0.0000 0.0000 ( 59.30%) 0.7701* C 10 s( 24.23%)p 3.12( 75.69%)d 0.00( 0.08%) 0.0002 0.4919 0.0192 -0.0023 0.5022 -0.0109 -0.5022 0.0109 0.5022 -0.0109 -0.0165 0.0165 -0.0165 0.0000 0.0000 4. (1.98013) BD ( 1) P 1 - C 14 ( 40.70%) 0.6379* P 1 s( 25.00%)p 2.97( 74.16%)d 0.03( 0.84%) 0.0000 0.0001 0.5000 -0.0007 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0528 -0.0528 0.0528 0.0000 0.0000 ( 59.30%) 0.7701* C 14 s( 24.23%)p 3.12( 75.69%)d 0.00( 0.08%) 0.0002 0.4919 0.0192 -0.0023 -0.5022 0.0109 0.5022 -0.0109 0.5022 -0.0109 -0.0165 -0.0165 0.0165 0.0000 0.0000 5. (1.98403) BD ( 1) C 2 - H 3 ( 64.51%) 0.8032* C 2 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0001 0.5021 -0.0076 0.0006 0.4972 0.0124 0.4972 0.0124 -0.5025 0.0137 0.0098 -0.0122 -0.0122 0.0000 0.0059 ( 35.49%) 0.5957* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 -0.0137 -0.0137 0.0099 6. (1.98403) BD ( 1) C 2 - H 4 ( 64.51%) 0.8032* C 2 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0001 0.5021 -0.0076 0.0006 -0.5025 0.0137 0.4972 0.0124 0.4972 0.0124 -0.0122 -0.0122 0.0098 0.0051 -0.0029 ( 35.49%) 0.5957* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0099 -0.0137 -0.0137 7. (1.98403) BD ( 1) C 2 - H 5 ( 64.51%) 0.8032* C 2 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0001 0.5021 -0.0076 0.0006 0.4972 0.0124 -0.5025 0.0137 0.4972 0.0124 -0.0122 0.0098 -0.0122 -0.0051 -0.0029 ( 35.49%) 0.5957* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 -0.0137 0.0099 -0.0137 8. (1.98403) BD ( 1) C 6 - H 7 ( 64.51%) 0.8032* C 6 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0001 0.5021 -0.0076 0.0006 -0.4972 -0.0124 0.5025 -0.0137 0.4972 0.0124 -0.0122 -0.0098 0.0122 -0.0051 -0.0029 ( 35.49%) 0.5957* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0137 -0.0099 -0.0137 9. (1.98403) BD ( 1) C 6 - H 8 ( 64.51%) 0.8032* C 6 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0001 0.5021 -0.0076 0.0006 -0.4972 -0.0124 -0.4972 -0.0124 -0.5025 0.0137 0.0098 0.0122 0.0122 0.0000 0.0059 ( 35.49%) 0.5957* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0137 0.0137 0.0099 10. (1.98403) BD ( 1) C 6 - H 9 ( 64.51%) 0.8032* C 6 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0001 0.5021 -0.0076 0.0006 0.5025 -0.0137 -0.4972 -0.0124 0.4972 0.0124 -0.0122 0.0122 -0.0098 0.0051 -0.0029 ( 35.49%) 0.5957* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 -0.0099 0.0137 -0.0137 11. (1.98403) BD ( 1) C 10 - H 11 ( 64.51%) 0.8032* C 10 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0001 0.5021 -0.0076 0.0006 0.5025 -0.0137 0.4972 0.0124 -0.4972 -0.0124 0.0122 -0.0122 -0.0098 0.0051 -0.0029 ( 35.49%) 0.5957* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 -0.0099 -0.0137 0.0137 12. (1.98403) BD ( 1) C 10 - H 12 ( 64.51%) 0.8032* C 10 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0001 0.5021 -0.0076 0.0006 -0.4972 -0.0124 -0.5025 0.0137 -0.4972 -0.0124 0.0122 0.0098 0.0122 -0.0051 -0.0029 ( 35.49%) 0.5957* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0137 0.0099 0.0137 13. (1.98403) BD ( 1) C 10 - H 13 ( 64.51%) 0.8032* C 10 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0001 0.5021 -0.0076 0.0006 -0.4972 -0.0124 0.4972 0.0124 0.5025 -0.0137 -0.0098 -0.0122 0.0122 0.0000 0.0059 ( 35.49%) 0.5957* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0137 -0.0137 -0.0099 14. (1.98403) BD ( 1) C 14 - H 15 ( 64.51%) 0.8032* C 14 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0001 0.5021 -0.0076 0.0006 0.4972 0.0124 -0.4972 -0.0124 0.5025 -0.0137 -0.0098 0.0122 -0.0122 0.0000 0.0059 ( 35.49%) 0.5957* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 -0.0137 0.0137 -0.0099 15. (1.98403) BD ( 1) C 14 - H 16 ( 64.51%) 0.8032* C 14 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0001 0.5021 -0.0076 0.0006 -0.5025 0.0137 -0.4972 -0.0124 -0.4972 -0.0124 0.0122 0.0122 0.0098 0.0051 -0.0029 ( 35.49%) 0.5957* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 0.0099 0.0137 0.0137 16. (1.98403) BD ( 1) C 14 - H 17 ( 64.51%) 0.8032* C 14 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) -0.0001 0.5021 -0.0076 0.0006 0.4972 0.0124 0.5025 -0.0137 -0.4972 -0.0124 0.0122 -0.0098 -0.0122 -0.0051 -0.0029 ( 35.49%) 0.5957* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0007 -0.0137 -0.0099 0.0137 17. (2.00000) CR ( 1) P 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99873) CR ( 2) P 1 s(100.00%) 0.0000 1.0000 -0.0002 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 0.0000 0.0000 19. (1.99984) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99984) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99984) CR ( 5) P 1 s( 0.00%)p 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99940) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99940) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99940) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99940) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00528) RY*( 1) P 1 s( 0.00%)p 1.00( 2.77%)d35.10( 97.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1050 -0.1292 0.9861 0.0000 0.0000 0.0000 0.0000 27. (0.00528) RY*( 2) P 1 s( 0.00%)p 1.00( 2.77%)d35.10( 97.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1050 -0.1292 0.0000 0.0000 0.0000 0.0000 0.9861 0.0000 0.0000 0.0000 28. (0.00528) RY*( 3) P 1 s( 0.00%)p 1.00( 2.77%)d35.10( 97.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1050 -0.1292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9861 0.0000 0.0000 29. (0.00439) RY*( 4) P 1 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 0.0000 0.0000 0.0000 1.0000 0.0000 30. (0.00439) RY*( 5) P 1 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 0.0000 0.0000 0.0000 0.0000 1.0000 31. (0.00183) RY*( 6) P 1 s(100.00%) 0.0000 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 0.0000 0.0000 0.0000 32. (0.00041) RY*( 7) P 1 s( 0.00%)p 1.00( 98.35%)d 0.02( 1.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 0.9916 0.1286 0.0000 0.0000 0.0000 0.0000 33. (0.00041) RY*( 8) P 1 s( 0.00%)p 1.00( 98.35%)d 0.02( 1.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1286 0.0000 0.0000 34. (0.00041) RY*( 9) P 1 s( 0.00%)p 1.00( 98.35%)d 0.02( 1.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 0.9916 0.0000 0.0000 0.0000 0.0000 0.1286 0.0000 0.0000 0.0000 35. (0.00000) RY*(10) P 1 s(100.00%) 36. (0.00120) RY*( 1) C 2 s( 59.52%)p 0.64( 38.09%)d 0.04( 2.39%) 0.0000 -0.0251 0.7682 0.0671 0.0122 0.3561 0.0122 0.3561 0.0122 0.3561 0.0893 0.0893 0.0893 0.0000 0.0000 37. (0.00094) RY*( 2) C 2 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 -0.0040 -0.6699 0.0041 0.6839 -0.0001 -0.0141 -0.0037 0.1782 -0.1745 0.1453 0.0026 38. (0.00094) RY*( 3) C 2 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 -0.0024 -0.4030 -0.0022 -0.3786 0.0046 0.7816 0.2036 -0.0986 -0.1050 0.0026 -0.1453 39. (0.00014) RY*( 4) C 2 s( 25.17%)p 2.17( 54.54%)d 0.81( 20.30%) 0.0000 0.0319 0.4964 0.0647 0.0160 -0.4261 0.0160 -0.4261 0.0160 -0.4261 0.2601 0.2601 0.2601 0.0000 0.0000 40. (0.00000) RY*( 5) C 2 s( 99.84%)p 0.00( 0.01%)d 0.00( 0.15%) 41. (0.00001) RY*( 6) C 2 s( 5.68%)p 1.19( 6.76%)d15.42( 87.56%) 42. (0.00001) RY*( 7) C 2 s( 5.14%)p 1.31( 6.72%)d17.14( 88.14%) 43. (0.00001) RY*( 8) C 2 s( 4.78%)p 1.40( 6.68%)d18.50( 88.54%) 44. (0.00001) RY*( 9) C 2 s( 0.00%)p 1.00( 1.98%)d49.49( 98.02%) 45. (0.00001) RY*(10) C 2 s( 0.00%)p 1.00( 1.98%)d49.46( 98.02%) 46. (0.00063) RY*( 1) H 3 s( 94.96%)p 0.05( 5.04%) -0.0017 0.9745 -0.0996 -0.0996 -0.1748 47. (0.00007) RY*( 2) H 3 s( 4.86%)p19.58( 95.14%) 48. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 50. (0.00063) RY*( 1) H 4 s( 94.96%)p 0.05( 5.04%) -0.0017 0.9745 -0.1748 -0.0996 -0.0996 51. (0.00007) RY*( 2) H 4 s( 4.86%)p19.58( 95.14%) 52. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 53. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 54. (0.00063) RY*( 1) H 5 s( 94.96%)p 0.05( 5.04%) -0.0017 0.9745 -0.0996 -0.1748 -0.0996 55. (0.00007) RY*( 2) H 5 s( 4.86%)p19.58( 95.14%) 56. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 5 s( 0.23%)p99.99( 99.77%) 58. (0.00120) RY*( 1) C 6 s( 59.52%)p 0.64( 38.09%)d 0.04( 2.39%) 0.0000 -0.0251 0.7682 0.0671 -0.0122 -0.3561 -0.0122 -0.3561 0.0122 0.3561 0.0893 -0.0893 -0.0893 0.0000 0.0000 59. (0.00094) RY*( 2) C 6 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 -0.0040 -0.6699 0.0041 0.6839 0.0001 0.0141 0.0037 0.1782 -0.1745 -0.1453 -0.0026 60. (0.00094) RY*( 3) C 6 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 0.0024 0.4030 0.0022 0.3786 0.0046 0.7816 0.2036 0.0986 0.1050 0.0026 -0.1453 61. (0.00014) RY*( 4) C 6 s( 25.17%)p 2.17( 54.54%)d 0.81( 20.30%) 0.0000 0.0319 0.4964 0.0647 -0.0160 0.4261 -0.0160 0.4261 0.0160 -0.4261 0.2601 -0.2601 -0.2601 0.0000 0.0000 62. (0.00000) RY*( 5) C 6 s( 99.84%)p 0.00( 0.01%)d 0.00( 0.15%) 63. (0.00001) RY*( 6) C 6 s( 5.68%)p 1.19( 6.76%)d15.42( 87.56%) 64. (0.00001) RY*( 7) C 6 s( 5.14%)p 1.31( 6.72%)d17.14( 88.14%) 65. (0.00001) RY*( 8) C 6 s( 4.78%)p 1.40( 6.68%)d18.50( 88.54%) 66. (0.00001) RY*( 9) C 6 s( 0.00%)p 1.00( 1.98%)d49.49( 98.02%) 67. (0.00001) RY*(10) C 6 s( 0.00%)p 1.00( 1.98%)d49.46( 98.02%) 68. (0.00063) RY*( 1) H 7 s( 94.96%)p 0.05( 5.04%) -0.0017 0.9745 0.0996 0.1748 -0.0996 69. (0.00007) RY*( 2) H 7 s( 4.86%)p19.58( 95.14%) 70. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 72. (0.00063) RY*( 1) H 8 s( 94.96%)p 0.05( 5.04%) -0.0017 0.9745 0.0996 0.0996 -0.1748 73. (0.00007) RY*( 2) H 8 s( 4.86%)p19.58( 95.14%) 74. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 76. (0.00063) RY*( 1) H 9 s( 94.96%)p 0.05( 5.04%) -0.0017 0.9745 0.1748 0.0996 -0.0996 77. (0.00007) RY*( 2) H 9 s( 4.86%)p19.58( 95.14%) 78. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 9 s( 0.23%)p99.99( 99.77%) 80. (0.00120) RY*( 1) C 10 s( 59.52%)p 0.64( 38.09%)d 0.04( 2.39%) 0.0000 -0.0251 0.7682 0.0671 -0.0122 -0.3561 0.0122 0.3561 -0.0122 -0.3561 -0.0893 0.0893 -0.0893 0.0000 0.0000 81. (0.00094) RY*( 2) C 10 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 0.0040 0.6699 0.0041 0.6839 0.0001 0.0141 0.0037 0.1782 0.1745 0.1453 0.0026 82. (0.00094) RY*( 3) C 10 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 -0.0024 -0.4030 0.0022 0.3786 0.0046 0.7816 0.2036 0.0986 -0.1050 -0.0026 0.1453 83. (0.00014) RY*( 4) C 10 s( 25.17%)p 2.17( 54.54%)d 0.81( 20.30%) 0.0000 0.0319 0.4964 0.0647 -0.0160 0.4261 0.0160 -0.4261 -0.0160 0.4261 -0.2601 0.2601 -0.2601 0.0000 0.0000 84. (0.00000) RY*( 5) C 10 s( 99.84%)p 0.00( 0.01%)d 0.00( 0.15%) 85. (0.00001) RY*( 6) C 10 s( 5.68%)p 1.19( 6.76%)d15.42( 87.56%) 86. (0.00001) RY*( 7) C 10 s( 5.14%)p 1.31( 6.72%)d17.14( 88.14%) 87. (0.00001) RY*( 8) C 10 s( 4.78%)p 1.40( 6.68%)d18.50( 88.54%) 88. (0.00001) RY*( 9) C 10 s( 0.00%)p 1.00( 1.98%)d49.49( 98.02%) 89. (0.00001) RY*(10) C 10 s( 0.00%)p 1.00( 1.98%)d49.46( 98.02%) 90. (0.00063) RY*( 1) H 11 s( 94.96%)p 0.05( 5.04%) -0.0017 0.9745 0.1748 -0.0996 0.0996 91. (0.00007) RY*( 2) H 11 s( 4.86%)p19.58( 95.14%) 92. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 94. (0.00063) RY*( 1) H 12 s( 94.96%)p 0.05( 5.04%) -0.0017 0.9745 0.0996 -0.1748 0.0996 95. (0.00007) RY*( 2) H 12 s( 4.86%)p19.58( 95.14%) 96. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 98. (0.00063) RY*( 1) H 13 s( 94.96%)p 0.05( 5.04%) -0.0017 0.9745 0.0996 -0.0996 0.1748 99. (0.00007) RY*( 2) H 13 s( 4.86%)p19.58( 95.14%) 100. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 13 s( 0.23%)p99.99( 99.77%) 102. (0.00120) RY*( 1) C 14 s( 59.52%)p 0.64( 38.09%)d 0.04( 2.39%) 0.0000 -0.0251 0.7682 0.0671 0.0122 0.3561 -0.0122 -0.3561 -0.0122 -0.3561 -0.0893 -0.0893 0.0893 0.0000 0.0000 103. (0.00094) RY*( 2) C 14 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 0.0040 0.6699 0.0041 0.6839 -0.0001 -0.0141 -0.0037 0.1782 0.1745 -0.1453 -0.0026 104. (0.00094) RY*( 3) C 14 s( 0.00%)p 1.00( 91.67%)d 0.09( 8.33%) 0.0000 0.0000 0.0000 0.0000 0.0024 0.4030 -0.0022 -0.3786 0.0046 0.7816 0.2036 -0.0986 0.1050 -0.0026 0.1453 105. (0.00014) RY*( 4) C 14 s( 25.17%)p 2.17( 54.54%)d 0.81( 20.30%) 0.0000 0.0319 0.4964 0.0647 0.0160 -0.4261 -0.0160 0.4261 -0.0160 0.4261 -0.2601 -0.2601 0.2601 0.0000 0.0000 106. (0.00000) RY*( 5) C 14 s( 99.84%)p 0.00( 0.01%)d 0.00( 0.15%) 107. (0.00001) RY*( 6) C 14 s( 5.68%)p 1.19( 6.76%)d15.42( 87.56%) 108. (0.00001) RY*( 7) C 14 s( 5.14%)p 1.31( 6.72%)d17.14( 88.14%) 109. (0.00001) RY*( 8) C 14 s( 4.78%)p 1.40( 6.68%)d18.50( 88.54%) 110. (0.00001) RY*( 9) C 14 s( 0.00%)p 1.00( 1.98%)d49.49( 98.02%) 111. (0.00001) RY*(10) C 14 s( 0.00%)p 1.00( 1.98%)d49.46( 98.02%) 112. (0.00063) RY*( 1) H 15 s( 94.96%)p 0.05( 5.04%) -0.0017 0.9745 -0.0996 0.0996 0.1748 113. (0.00007) RY*( 2) H 15 s( 4.86%)p19.58( 95.14%) 114. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 116. (0.00063) RY*( 1) H 16 s( 94.96%)p 0.05( 5.04%) -0.0017 0.9745 -0.1748 0.0996 0.0996 117. (0.00007) RY*( 2) H 16 s( 4.86%)p19.58( 95.14%) 118. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 120. (0.00063) RY*( 1) H 17 s( 94.96%)p 0.05( 5.04%) -0.0017 0.9745 -0.0996 0.1748 0.0996 121. (0.00007) RY*( 2) H 17 s( 4.86%)p19.58( 95.14%) 122. (0.00005) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 123. (0.00000) RY*( 4) H 17 s( 0.23%)p99.99( 99.77%) 124. (0.04291) BD*( 1) P 1 - C 2 ( 59.30%) 0.7701* P 1 s( 25.00%)p 2.97( 74.16%)d 0.03( 0.84%) 0.0000 0.0001 0.5000 -0.0007 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0528 0.0528 0.0528 0.0000 0.0000 ( 40.70%) -0.6379* C 2 s( 24.23%)p 3.12( 75.69%)d 0.00( 0.08%) 0.0002 0.4919 0.0192 -0.0023 -0.5022 0.0109 -0.5022 0.0109 -0.5022 0.0109 0.0165 0.0165 0.0165 0.0000 0.0000 125. (0.04291) BD*( 1) P 1 - C 6 ( 59.30%) 0.7701* P 1 s( 25.00%)p 2.97( 74.16%)d 0.03( 0.84%) 0.0000 0.0001 0.5000 -0.0007 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0528 -0.0528 -0.0528 0.0000 0.0000 ( 40.70%) -0.6379* C 6 s( 24.23%)p 3.12( 75.69%)d 0.00( 0.08%) 0.0002 0.4919 0.0192 -0.0023 0.5022 -0.0109 0.5022 -0.0109 -0.5022 0.0109 0.0165 -0.0165 -0.0165 0.0000 0.0000 126. (0.04291) BD*( 1) P 1 - C 10 ( 59.30%) 0.7701* P 1 s( 25.00%)p 2.97( 74.16%)d 0.03( 0.84%) 0.0000 0.0001 0.5000 -0.0007 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0528 0.0528 -0.0528 0.0000 0.0000 ( 40.70%) -0.6379* C 10 s( 24.23%)p 3.12( 75.69%)d 0.00( 0.08%) 0.0002 0.4919 0.0192 -0.0023 0.5022 -0.0109 -0.5022 0.0109 0.5022 -0.0109 -0.0165 0.0165 -0.0165 0.0000 0.0000 127. (0.04291) BD*( 1) P 1 - C 14 ( 59.30%) 0.7701* P 1 s( 25.00%)p 2.97( 74.16%)d 0.03( 0.84%) 0.0000 0.0001 0.5000 -0.0007 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0528 -0.0528 0.0528 0.0000 0.0000 ( 40.70%) -0.6379* C 14 s( 24.23%)p 3.12( 75.69%)d 0.00( 0.08%) 0.0002 0.4919 0.0192 -0.0023 -0.5022 0.0109 0.5022 -0.0109 0.5022 -0.0109 -0.0165 -0.0165 0.0165 0.0000 0.0000 128. (0.00449) BD*( 1) C 2 - H 3 ( 35.49%) 0.5957* C 2 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0001 -0.5021 0.0076 -0.0006 -0.4972 -0.0124 -0.4972 -0.0124 0.5025 -0.0137 -0.0098 0.0122 0.0122 0.0000 -0.0059 ( 64.51%) -0.8032* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 0.0137 0.0137 -0.0099 129. (0.00449) BD*( 1) C 2 - H 4 ( 35.49%) 0.5957* C 2 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0001 -0.5021 0.0076 -0.0006 0.5025 -0.0137 -0.4972 -0.0124 -0.4972 -0.0124 0.0122 0.0122 -0.0098 -0.0051 0.0029 ( 64.51%) -0.8032* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0099 0.0137 0.0137 130. (0.00449) BD*( 1) C 2 - H 5 ( 35.49%) 0.5957* C 2 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0001 -0.5021 0.0076 -0.0006 -0.4972 -0.0124 0.5025 -0.0137 -0.4972 -0.0124 0.0122 -0.0098 0.0122 0.0051 0.0029 ( 64.51%) -0.8032* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 0.0137 -0.0099 0.0137 131. (0.00449) BD*( 1) C 6 - H 7 ( 35.49%) 0.5957* C 6 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0001 -0.5021 0.0076 -0.0006 0.4972 0.0124 -0.5025 0.0137 -0.4972 -0.0124 0.0122 0.0098 -0.0122 0.0051 0.0029 ( 64.51%) -0.8032* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0137 0.0099 0.0137 132. (0.00449) BD*( 1) C 6 - H 8 ( 35.49%) 0.5957* C 6 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0001 -0.5021 0.0076 -0.0006 0.4972 0.0124 0.4972 0.0124 0.5025 -0.0137 -0.0098 -0.0122 -0.0122 0.0000 -0.0059 ( 64.51%) -0.8032* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0137 -0.0137 -0.0099 133. (0.00449) BD*( 1) C 6 - H 9 ( 35.49%) 0.5957* C 6 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0001 -0.5021 0.0076 -0.0006 -0.5025 0.0137 0.4972 0.0124 -0.4972 -0.0124 0.0122 -0.0122 0.0098 -0.0051 0.0029 ( 64.51%) -0.8032* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 0.0099 -0.0137 0.0137 134. (0.00449) BD*( 1) C 10 - H 11 ( 35.49%) 0.5957* C 10 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0001 -0.5021 0.0076 -0.0006 -0.5025 0.0137 -0.4972 -0.0124 0.4972 0.0124 -0.0122 0.0122 0.0098 -0.0051 0.0029 ( 64.51%) -0.8032* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 0.0099 0.0137 -0.0137 135. (0.00449) BD*( 1) C 10 - H 12 ( 35.49%) 0.5957* C 10 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0001 -0.5021 0.0076 -0.0006 0.4972 0.0124 0.5025 -0.0137 0.4972 0.0124 -0.0122 -0.0098 -0.0122 0.0051 0.0029 ( 64.51%) -0.8032* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0137 -0.0099 -0.0137 136. (0.00449) BD*( 1) C 10 - H 13 ( 35.49%) 0.5957* C 10 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0001 -0.5021 0.0076 -0.0006 0.4972 0.0124 -0.4972 -0.0124 -0.5025 0.0137 0.0098 0.0122 -0.0122 0.0000 -0.0059 ( 64.51%) -0.8032* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0137 0.0137 0.0099 137. (0.00449) BD*( 1) C 14 - H 15 ( 35.49%) 0.5957* C 14 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0001 -0.5021 0.0076 -0.0006 -0.4972 -0.0124 0.4972 0.0124 -0.5025 0.0137 0.0098 -0.0122 0.0122 0.0000 -0.0059 ( 64.51%) -0.8032* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 0.0137 -0.0137 0.0099 138. (0.00449) BD*( 1) C 14 - H 16 ( 35.49%) 0.5957* C 14 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0001 -0.5021 0.0076 -0.0006 0.5025 -0.0137 0.4972 0.0124 0.4972 0.0124 -0.0122 -0.0122 -0.0098 -0.0051 0.0029 ( 64.51%) -0.8032* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 -0.0099 -0.0137 -0.0137 139. (0.00449) BD*( 1) C 14 - H 17 ( 35.49%) 0.5957* C 14 s( 25.21%)p 2.96( 74.74%)d 0.00( 0.04%) 0.0001 -0.5021 0.0076 -0.0006 -0.4972 -0.0124 -0.5025 0.0137 0.4972 0.0124 -0.0122 0.0098 0.0122 0.0051 0.0029 ( 64.51%) -0.8032* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0007 0.0137 0.0099 -0.0137 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 ======================================================================================== 5. BD ( 1) C 2 - H 3 125.3 45.0 124.2 45.0 1.1 -- -- -- 6. BD ( 1) C 2 - H 4 54.7 135.0 54.2 133.8 1.1 -- -- -- 7. BD ( 1) C 2 - H 5 54.7 315.0 54.2 316.2 1.1 -- -- -- 8. BD ( 1) C 6 - H 7 54.7 135.0 54.2 136.2 1.1 -- -- -- 9. BD ( 1) C 6 - H 8 125.3 225.0 124.2 225.0 1.1 -- -- -- 10. BD ( 1) C 6 - H 9 54.7 315.0 54.2 313.8 1.1 -- -- -- 11. BD ( 1) C 10 - H 11 125.3 45.0 125.8 46.2 1.1 -- -- -- 12. BD ( 1) C 10 - H 12 125.3 225.0 125.8 223.8 1.1 -- -- -- 13. BD ( 1) C 10 - H 13 54.7 135.0 55.8 135.0 1.1 -- -- -- 14. BD ( 1) C 14 - H 15 54.7 315.0 55.8 315.0 1.1 -- -- -- 15. BD ( 1) C 14 - H 16 125.3 225.0 125.8 226.2 1.1 -- -- -- 16. BD ( 1) C 14 - H 17 125.3 45.0 125.8 43.8 1.1 -- -- -- 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) P 1 - C 2 /125. BD*( 1) P 1 - C 6 1.64 0.81 0.033 1. BD ( 1) P 1 - C 2 /126. BD*( 1) P 1 - C 10 1.64 0.81 0.033 1. BD ( 1) P 1 - C 2 /127. BD*( 1) P 1 - C 14 1.64 0.81 0.033 1. BD ( 1) P 1 - C 2 /132. BD*( 1) C 6 - H 8 1.17 1.09 0.032 1. BD ( 1) P 1 - C 2 /135. BD*( 1) C 10 - H 12 1.17 1.09 0.032 1. BD ( 1) P 1 - C 2 /138. BD*( 1) C 14 - H 16 1.17 1.09 0.032 2. BD ( 1) P 1 - C 6 /124. BD*( 1) P 1 - C 2 1.64 0.81 0.033 2. BD ( 1) P 1 - C 6 /126. BD*( 1) P 1 - C 10 1.64 0.81 0.033 2. BD ( 1) P 1 - C 6 /127. BD*( 1) P 1 - C 14 1.64 0.81 0.033 2. BD ( 1) P 1 - C 6 /128. BD*( 1) C 2 - H 3 1.17 1.09 0.032 2. BD ( 1) P 1 - C 6 /134. BD*( 1) C 10 - H 11 1.17 1.09 0.032 2. BD ( 1) P 1 - C 6 /139. BD*( 1) C 14 - H 17 1.17 1.09 0.032 3. BD ( 1) P 1 - C 10 /124. BD*( 1) P 1 - C 2 1.64 0.81 0.033 3. BD ( 1) P 1 - C 10 /125. BD*( 1) P 1 - C 6 1.64 0.81 0.033 3. BD ( 1) P 1 - C 10 /127. BD*( 1) P 1 - C 14 1.64 0.81 0.033 3. BD ( 1) P 1 - C 10 /130. BD*( 1) C 2 - H 5 1.17 1.09 0.032 3. BD ( 1) P 1 - C 10 /133. BD*( 1) C 6 - H 9 1.17 1.09 0.032 3. BD ( 1) P 1 - C 10 /137. BD*( 1) C 14 - H 15 1.17 1.09 0.032 4. BD ( 1) P 1 - C 14 /124. BD*( 1) P 1 - C 2 1.64 0.81 0.033 4. BD ( 1) P 1 - C 14 /125. BD*( 1) P 1 - C 6 1.64 0.81 0.033 4. BD ( 1) P 1 - C 14 /126. BD*( 1) P 1 - C 10 1.64 0.81 0.033 4. BD ( 1) P 1 - C 14 /129. BD*( 1) C 2 - H 4 1.17 1.09 0.032 4. BD ( 1) P 1 - C 14 /131. BD*( 1) C 6 - H 7 1.17 1.09 0.032 4. BD ( 1) P 1 - C 14 /136. BD*( 1) C 10 - H 13 1.17 1.09 0.032 5. BD ( 1) C 2 - H 3 /125. BD*( 1) P 1 - C 6 2.78 0.73 0.040 5. BD ( 1) C 2 - H 3 /129. BD*( 1) C 2 - H 4 0.61 1.01 0.022 5. BD ( 1) C 2 - H 3 /130. BD*( 1) C 2 - H 5 0.61 1.01 0.022 6. BD ( 1) C 2 - H 4 /127. BD*( 1) P 1 - C 14 2.78 0.73 0.040 6. BD ( 1) C 2 - H 4 /128. BD*( 1) C 2 - H 3 0.61 1.01 0.022 6. BD ( 1) C 2 - H 4 /130. BD*( 1) C 2 - H 5 0.61 1.01 0.022 7. BD ( 1) C 2 - H 5 /126. BD*( 1) P 1 - C 10 2.78 0.73 0.040 7. BD ( 1) C 2 - H 5 /128. BD*( 1) C 2 - H 3 0.61 1.01 0.022 7. BD ( 1) C 2 - H 5 /129. BD*( 1) C 2 - H 4 0.61 1.01 0.022 8. BD ( 1) C 6 - H 7 /127. BD*( 1) P 1 - C 14 2.78 0.73 0.040 8. BD ( 1) C 6 - H 7 /132. BD*( 1) C 6 - H 8 0.61 1.01 0.022 8. BD ( 1) C 6 - H 7 /133. BD*( 1) C 6 - H 9 0.61 1.01 0.022 9. BD ( 1) C 6 - H 8 /124. BD*( 1) P 1 - C 2 2.78 0.73 0.040 9. BD ( 1) C 6 - H 8 /131. BD*( 1) C 6 - H 7 0.61 1.01 0.022 9. BD ( 1) C 6 - H 8 /133. BD*( 1) C 6 - H 9 0.61 1.01 0.022 10. BD ( 1) C 6 - H 9 /126. BD*( 1) P 1 - C 10 2.78 0.73 0.040 10. BD ( 1) C 6 - H 9 /131. BD*( 1) C 6 - H 7 0.61 1.01 0.022 10. BD ( 1) C 6 - H 9 /132. BD*( 1) C 6 - H 8 0.61 1.01 0.022 11. BD ( 1) C 10 - H 11 /125. BD*( 1) P 1 - C 6 2.78 0.73 0.040 11. BD ( 1) C 10 - H 11 /135. BD*( 1) C 10 - H 12 0.61 1.01 0.022 11. BD ( 1) C 10 - H 11 /136. BD*( 1) C 10 - H 13 0.61 1.01 0.022 12. BD ( 1) C 10 - H 12 /124. BD*( 1) P 1 - C 2 2.78 0.73 0.040 12. BD ( 1) C 10 - H 12 /134. BD*( 1) C 10 - H 11 0.61 1.01 0.022 12. BD ( 1) C 10 - H 12 /136. BD*( 1) C 10 - H 13 0.61 1.01 0.022 13. BD ( 1) C 10 - H 13 /127. BD*( 1) P 1 - C 14 2.78 0.73 0.040 13. BD ( 1) C 10 - H 13 /134. BD*( 1) C 10 - H 11 0.61 1.01 0.022 13. BD ( 1) C 10 - H 13 /135. BD*( 1) C 10 - H 12 0.61 1.01 0.022 14. BD ( 1) C 14 - H 15 /126. BD*( 1) P 1 - C 10 2.78 0.73 0.040 14. BD ( 1) C 14 - H 15 /138. BD*( 1) C 14 - H 16 0.61 1.01 0.022 14. BD ( 1) C 14 - H 15 /139. BD*( 1) C 14 - H 17 0.61 1.01 0.022 15. BD ( 1) C 14 - H 16 /124. BD*( 1) P 1 - C 2 2.78 0.73 0.040 15. BD ( 1) C 14 - H 16 /137. BD*( 1) C 14 - H 15 0.61 1.01 0.022 15. BD ( 1) C 14 - H 16 /139. BD*( 1) C 14 - H 17 0.61 1.01 0.022 16. BD ( 1) C 14 - H 17 /125. BD*( 1) P 1 - C 6 2.78 0.73 0.040 16. BD ( 1) C 14 - H 17 /137. BD*( 1) C 14 - H 15 0.61 1.01 0.022 16. BD ( 1) C 14 - H 17 /138. BD*( 1) C 14 - H 16 0.61 1.01 0.022 18. CR ( 2) P 1 /124. BD*( 1) P 1 - C 2 0.71 7.49 0.066 18. CR ( 2) P 1 /125. BD*( 1) P 1 - C 6 0.71 7.49 0.066 18. CR ( 2) P 1 /126. BD*( 1) P 1 - C 10 0.71 7.49 0.066 18. CR ( 2) P 1 /127. BD*( 1) P 1 - C 14 0.71 7.49 0.066 22. CR ( 1) C 2 / 46. RY*( 1) H 3 0.57 10.81 0.070 22. CR ( 1) C 2 / 50. RY*( 1) H 4 0.57 10.81 0.070 22. CR ( 1) C 2 / 54. RY*( 1) H 5 0.57 10.81 0.070 23. CR ( 1) C 6 / 68. RY*( 1) H 7 0.57 10.81 0.070 23. CR ( 1) C 6 / 72. RY*( 1) H 8 0.57 10.81 0.070 23. CR ( 1) C 6 / 76. RY*( 1) H 9 0.57 10.81 0.070 24. CR ( 1) C 10 / 90. RY*( 1) H 11 0.57 10.81 0.070 24. CR ( 1) C 10 / 94. RY*( 1) H 12 0.57 10.81 0.070 24. CR ( 1) C 10 / 98. RY*( 1) H 13 0.57 10.81 0.070 25. CR ( 1) C 14 /112. RY*( 1) H 15 0.57 10.81 0.070 25. CR ( 1) C 14 /116. RY*( 1) H 16 0.57 10.81 0.070 25. CR ( 1) C 14 /120. RY*( 1) H 17 0.57 10.81 0.070 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) P 1 - C 2 1.98013 -0.78077 125(g),126(g),127(g),132(v) 135(v),138(v) 2. BD ( 1) P 1 - C 6 1.98013 -0.78077 124(g),126(g),127(g),128(v) 134(v),139(v) 3. BD ( 1) P 1 - C 10 1.98013 -0.78077 124(g),125(g),127(g),130(v) 133(v),137(v) 4. BD ( 1) P 1 - C 14 1.98013 -0.78077 124(g),125(g),126(g),129(v) 131(v),136(v) 5. BD ( 1) C 2 - H 3 1.98403 -0.70039 125(v),129(g),130(g) 6. BD ( 1) C 2 - H 4 1.98403 -0.70039 127(v),128(g),130(g) 7. BD ( 1) C 2 - H 5 1.98403 -0.70039 126(v),128(g),129(g) 8. BD ( 1) C 6 - H 7 1.98403 -0.70039 127(v),132(g),133(g) 9. BD ( 1) C 6 - H 8 1.98403 -0.70039 124(v),131(g),133(g) 10. BD ( 1) C 6 - H 9 1.98403 -0.70039 126(v),131(g),132(g) 11. BD ( 1) C 10 - H 11 1.98403 -0.70039 125(v),135(g),136(g) 12. BD ( 1) C 10 - H 12 1.98403 -0.70039 124(v),134(g),136(g) 13. BD ( 1) C 10 - H 13 1.98403 -0.70039 127(v),134(g),135(g) 14. BD ( 1) C 14 - H 15 1.98403 -0.70039 126(v),138(g),139(g) 15. BD ( 1) C 14 - H 16 1.98403 -0.70039 124(v),137(g),139(g) 16. BD ( 1) C 14 - H 17 1.98403 -0.70039 125(v),137(g),138(g) 17. CR ( 1) P 1 2.00000 -76.50070 18. CR ( 2) P 1 1.99873 -7.46092 124(g),125(g),126(g),127(g) 19. CR ( 3) P 1 1.99984 -4.95991 20. CR ( 4) P 1 1.99984 -4.95991 21. CR ( 5) P 1 1.99984 -4.95991 22. CR ( 1) C 2 1.99940 -10.24575 46(v),50(v),54(v) 23. CR ( 1) C 6 1.99940 -10.24575 68(v),72(v),76(v) 24. CR ( 1) C 10 1.99940 -10.24575 90(v),94(v),98(v) 25. CR ( 1) C 14 1.99940 -10.24575 112(v),116(v),120(v) 26. RY*( 1) P 1 0.00528 0.85499 27. RY*( 2) P 1 0.00528 0.85499 28. RY*( 3) P 1 0.00528 0.85499 29. RY*( 4) P 1 0.00439 0.65135 30. RY*( 5) P 1 0.00439 0.65135 31. RY*( 6) P 1 0.00183 0.50173 32. RY*( 7) P 1 0.00041 0.23353 33. RY*( 8) P 1 0.00041 0.23353 34. RY*( 9) P 1 0.00041 0.23353 35. RY*( 10) P 1 0.00000 3.25143 36. RY*( 1) C 2 0.00120 0.95278 37. RY*( 2) C 2 0.00094 0.64580 38. RY*( 3) C 2 0.00094 0.64580 39. RY*( 4) C 2 0.00014 0.85802 40. RY*( 5) C 2 0.00000 4.05247 41. RY*( 6) C 2 0.00001 2.06122 42. RY*( 7) C 2 0.00001 2.07686 43. RY*( 8) C 2 0.00001 2.08766 44. RY*( 9) C 2 0.00001 1.76719 45. RY*( 10) C 2 0.00001 1.76715 46. RY*( 1) H 3 0.00063 0.56291 47. RY*( 2) H 3 0.00007 2.07607 48. RY*( 3) H 3 0.00005 2.15794 49. RY*( 4) H 3 0.00000 2.86066 50. RY*( 1) H 4 0.00063 0.56291 51. RY*( 2) H 4 0.00007 2.07607 52. RY*( 3) H 4 0.00005 2.15794 53. RY*( 4) H 4 0.00000 2.86066 54. RY*( 1) H 5 0.00063 0.56291 55. RY*( 2) H 5 0.00007 2.07607 56. RY*( 3) H 5 0.00005 2.15794 57. RY*( 4) H 5 0.00000 2.86066 58. RY*( 1) C 6 0.00120 0.95278 59. RY*( 2) C 6 0.00094 0.64580 60. RY*( 3) C 6 0.00094 0.64580 61. RY*( 4) C 6 0.00014 0.85802 62. RY*( 5) C 6 0.00000 4.05247 63. RY*( 6) C 6 0.00001 2.06122 64. RY*( 7) C 6 0.00001 2.07686 65. RY*( 8) C 6 0.00001 2.08766 66. RY*( 9) C 6 0.00001 1.76719 67. RY*( 10) C 6 0.00001 1.76715 68. RY*( 1) H 7 0.00063 0.56291 69. RY*( 2) H 7 0.00007 2.07607 70. RY*( 3) H 7 0.00005 2.15794 71. RY*( 4) H 7 0.00000 2.86066 72. RY*( 1) H 8 0.00063 0.56291 73. RY*( 2) H 8 0.00007 2.07607 74. RY*( 3) H 8 0.00005 2.15794 75. RY*( 4) H 8 0.00000 2.86066 76. RY*( 1) H 9 0.00063 0.56291 77. RY*( 2) H 9 0.00007 2.07607 78. RY*( 3) H 9 0.00005 2.15794 79. RY*( 4) H 9 0.00000 2.86066 80. RY*( 1) C 10 0.00120 0.95278 81. RY*( 2) C 10 0.00094 0.64580 82. RY*( 3) C 10 0.00094 0.64580 83. RY*( 4) C 10 0.00014 0.85802 84. RY*( 5) C 10 0.00000 4.05247 85. RY*( 6) C 10 0.00001 2.06122 86. RY*( 7) C 10 0.00001 2.07686 87. RY*( 8) C 10 0.00001 2.08766 88. RY*( 9) C 10 0.00001 1.76719 89. RY*( 10) C 10 0.00001 1.76715 90. RY*( 1) H 11 0.00063 0.56291 91. RY*( 2) H 11 0.00007 2.07607 92. RY*( 3) H 11 0.00005 2.15794 93. RY*( 4) H 11 0.00000 2.86066 94. RY*( 1) H 12 0.00063 0.56291 95. RY*( 2) H 12 0.00007 2.07607 96. RY*( 3) H 12 0.00005 2.15794 97. RY*( 4) H 12 0.00000 2.86066 98. RY*( 1) H 13 0.00063 0.56291 99. RY*( 2) H 13 0.00007 2.07607 100. RY*( 3) H 13 0.00005 2.15794 101. RY*( 4) H 13 0.00000 2.86066 102. RY*( 1) C 14 0.00120 0.95278 103. RY*( 2) C 14 0.00094 0.64580 104. RY*( 3) C 14 0.00094 0.64580 105. RY*( 4) C 14 0.00014 0.85802 106. RY*( 5) C 14 0.00000 4.05247 107. RY*( 6) C 14 0.00001 2.06122 108. RY*( 7) C 14 0.00001 2.07686 109. RY*( 8) C 14 0.00001 2.08766 110. RY*( 9) C 14 0.00001 1.76719 111. RY*( 10) C 14 0.00001 1.76715 112. RY*( 1) H 15 0.00063 0.56291 113. RY*( 2) H 15 0.00007 2.07607 114. RY*( 3) H 15 0.00005 2.15794 115. RY*( 4) H 15 0.00000 2.86066 116. RY*( 1) H 16 0.00063 0.56291 117. RY*( 2) H 16 0.00007 2.07607 118. RY*( 3) H 16 0.00005 2.15794 119. RY*( 4) H 16 0.00000 2.86066 120. RY*( 1) H 17 0.00063 0.56291 121. RY*( 2) H 17 0.00007 2.07607 122. RY*( 3) H 17 0.00005 2.15794 123. RY*( 4) H 17 0.00000 2.86066 124. BD*( 1) P 1 - C 2 0.04291 0.02932 125. BD*( 1) P 1 - C 6 0.04291 0.02932 126. BD*( 1) P 1 - C 10 0.04291 0.02932 127. BD*( 1) P 1 - C 14 0.04291 0.02932 128. BD*( 1) C 2 - H 3 0.00449 0.31337 129. BD*( 1) C 2 - H 4 0.00449 0.31337 130. BD*( 1) C 2 - H 5 0.00449 0.31337 131. BD*( 1) C 6 - H 7 0.00449 0.31337 132. BD*( 1) C 6 - H 8 0.00449 0.31337 133. BD*( 1) C 6 - H 9 0.00449 0.31337 134. BD*( 1) C 10 - H 11 0.00449 0.31337 135. BD*( 1) C 10 - H 12 0.00449 0.31337 136. BD*( 1) C 10 - H 13 0.00449 0.31337 137. BD*( 1) C 14 - H 15 0.00449 0.31337 138. BD*( 1) C 14 - H 16 0.00449 0.31337 139. BD*( 1) C 14 - H 17 0.00449 0.31337 ------------------------------- Total Lewis 49.72474 ( 99.4495%) Valence non-Lewis 0.22551 ( 0.4510%) Rydberg non-Lewis 0.04975 ( 0.0995%) ------------------------------- Total unit 1 50.00000 (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 --- -414.3526 -404.6690 -404.6690 -404.6690 -75.1578 -75.1578 Low frequencies --- -75.1578 0.0018 0.0018 ****** 4 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.6544092 3.6544092 3.6544092 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 -- -414.3526 -396.9460 -396.9460 Red. masses -- 1.0078 1.0240 1.0240 Frc consts -- 0.1019 0.0951 0.0951 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 -0.02 3 1 0.20 -0.20 0.00 -0.30 0.30 -0.01 0.05 -0.05 -0.04 4 1 0.00 0.20 -0.20 -0.02 -0.27 0.27 0.02 0.06 -0.06 5 1 -0.20 0.00 0.20 0.28 0.02 -0.28 -0.02 0.02 0.02 6 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 0.02 7 1 0.20 0.00 0.20 0.28 0.02 0.28 -0.02 0.02 -0.02 8 1 -0.20 0.20 0.00 -0.30 0.30 0.01 0.05 -0.05 0.04 9 1 0.00 -0.20 -0.20 -0.02 -0.27 -0.27 0.02 0.06 0.06 10 6 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 -0.01 0.00 11 1 0.00 0.20 0.20 0.02 0.02 0.02 -0.02 0.28 0.28 12 1 0.20 0.00 -0.20 0.06 -0.02 -0.06 0.27 -0.02 -0.27 13 1 -0.20 -0.20 0.00 -0.05 -0.05 -0.04 -0.30 -0.30 0.01 14 6 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 -0.01 0.00 15 1 0.20 0.20 0.00 -0.05 -0.05 0.04 -0.30 -0.30 -0.01 16 1 0.00 -0.20 0.20 0.02 0.02 -0.02 -0.02 0.28 -0.28 17 1 -0.20 0.00 -0.20 0.06 -0.02 0.06 0.27 -0.02 0.27 4 5 6 T1 E E Frequencies -- -396.9460 163.2886 163.2886 Red. masses -- 1.0240 2.1006 2.1006 Frc consts -- 0.0951 0.0330 0.0330 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 -0.06 -0.06 0.13 -0.11 0.11 0.00 3 1 0.19 -0.19 0.00 0.02 0.02 0.30 -0.17 0.17 0.00 4 1 -0.03 0.21 -0.21 -0.15 -0.16 0.14 -0.26 0.07 -0.10 5 1 -0.21 0.03 0.21 -0.16 -0.15 0.14 -0.07 0.26 0.10 6 6 0.01 -0.01 0.00 0.06 0.06 0.13 0.11 -0.11 0.00 7 1 0.21 -0.03 0.21 0.16 0.15 0.14 0.07 -0.26 0.10 8 1 -0.18 0.18 0.00 -0.02 -0.02 0.30 0.17 -0.17 0.00 9 1 0.03 -0.21 -0.21 0.15 0.16 0.14 0.26 -0.07 -0.10 10 6 -0.01 -0.01 0.00 0.06 -0.06 -0.13 0.11 0.11 0.00 11 1 -0.03 -0.21 -0.21 0.15 -0.16 -0.14 0.26 0.07 0.10 12 1 -0.21 -0.03 0.21 0.16 -0.15 -0.14 0.07 0.26 -0.10 13 1 0.18 0.18 0.00 -0.02 0.02 -0.30 0.17 0.17 0.00 14 6 0.01 0.01 0.00 -0.06 0.06 -0.13 -0.11 -0.11 0.00 15 1 -0.18 -0.18 0.00 0.02 -0.02 -0.30 -0.17 -0.17 0.00 16 1 0.03 0.21 -0.21 -0.15 0.16 -0.14 -0.26 -0.07 0.10 17 1 0.21 0.03 0.21 -0.16 0.15 -0.14 -0.07 -0.26 -0.10 7 8 9 T2 T2 T2 Frequencies -- 182.8066 182.8066 182.8066 Red. masses -- 2.1305 2.1305 2.1305 Frc consts -- 0.0419 0.0419 0.0419 IR Inten -- 0.5410 0.5410 0.5410 Atom AN X Y Z X Y Z X Y Z 1 15 0.08 0.09 0.01 0.09 -0.08 0.00 0.00 0.00 0.12 2 6 0.03 0.03 0.12 -0.09 0.09 0.00 0.08 0.08 -0.05 3 1 0.11 0.09 0.25 -0.18 0.19 0.01 -0.03 -0.03 -0.28 4 1 -0.03 -0.05 0.13 -0.32 0.02 -0.15 0.19 0.20 -0.06 5 1 -0.05 -0.05 0.12 -0.03 0.32 0.16 0.20 0.19 -0.06 6 6 0.03 0.02 -0.12 -0.09 0.09 0.00 -0.08 -0.08 -0.04 7 1 -0.07 -0.07 -0.12 -0.03 0.32 -0.16 -0.20 -0.19 -0.05 8 1 0.11 0.10 -0.28 -0.18 0.19 -0.01 0.02 0.02 -0.25 9 1 -0.05 -0.07 -0.13 -0.32 0.02 0.15 -0.19 -0.20 -0.05 10 6 -0.09 -0.09 -0.01 0.02 -0.03 0.12 0.09 -0.08 -0.04 11 1 -0.31 -0.04 -0.17 -0.06 0.06 0.12 0.21 -0.20 -0.05 12 1 -0.01 -0.33 0.15 -0.06 0.04 0.13 0.20 -0.17 -0.07 13 1 -0.19 -0.18 -0.02 0.10 -0.11 0.27 -0.01 0.03 -0.26 14 6 -0.10 -0.09 0.00 0.02 -0.03 -0.12 -0.08 0.09 -0.04 15 1 -0.18 -0.18 -0.01 0.10 -0.11 -0.27 0.03 -0.01 -0.26 16 1 -0.33 -0.01 0.16 -0.06 0.06 -0.12 -0.17 0.20 -0.07 17 1 -0.03 -0.31 -0.16 -0.06 0.04 -0.13 -0.20 0.21 -0.05 10 11 12 A1 T1 T1 Frequencies -- 607.8937 717.3221 717.3221 Red. masses -- 3.9979 1.1684 1.1684 Frc consts -- 0.8704 0.3542 0.3542 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.15 -0.15 -0.15 0.03 0.03 -0.06 0.03 -0.03 0.00 3 1 -0.14 -0.14 -0.14 0.22 0.23 0.34 -0.08 0.06 -0.02 4 1 -0.14 -0.14 -0.14 -0.18 -0.23 -0.01 -0.16 -0.06 -0.15 5 1 -0.14 -0.14 -0.14 -0.22 -0.16 0.01 0.08 0.18 0.15 6 6 0.15 0.15 -0.15 0.03 0.03 0.06 0.03 -0.03 0.00 7 1 0.14 0.14 -0.14 -0.22 -0.16 -0.01 0.08 0.18 -0.16 8 1 0.14 0.14 -0.14 0.22 0.23 -0.34 -0.08 0.06 0.02 9 1 0.14 0.14 -0.14 -0.18 -0.23 0.01 -0.16 -0.06 0.16 10 6 0.15 -0.15 0.15 -0.03 -0.03 0.00 -0.03 0.03 0.06 11 1 0.14 -0.14 0.14 0.18 -0.08 0.16 0.16 -0.22 -0.01 12 1 0.14 -0.14 0.14 -0.06 0.16 -0.16 0.23 -0.18 0.01 13 1 0.14 -0.14 0.14 0.06 0.08 -0.02 -0.23 0.22 -0.34 14 6 -0.15 0.15 0.15 -0.03 -0.03 0.00 -0.03 0.03 -0.06 15 1 -0.14 0.14 0.14 0.06 0.08 0.02 -0.23 0.22 0.34 16 1 -0.14 0.14 0.14 0.18 -0.08 -0.15 0.16 -0.22 0.01 17 1 -0.14 0.14 0.14 -0.06 0.16 0.15 0.23 -0.18 -0.01 13 14 15 T1 T2 T2 Frequencies -- 717.3221 736.7154 736.7154 Red. masses -- 1.1684 3.1742 3.1742 Frc consts -- 0.3542 1.0151 1.0151 IR Inten -- 0.0000 0.4688 0.4688 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.02 0.02 0.14 -0.10 -0.09 0.03 2 6 0.04 -0.04 0.00 -0.15 -0.15 -0.09 0.10 0.10 0.17 3 1 -0.11 0.11 0.00 -0.25 -0.25 -0.28 0.00 -0.01 -0.05 4 1 -0.24 -0.11 -0.21 -0.04 -0.02 -0.11 0.21 0.24 0.15 5 1 0.11 0.24 0.21 -0.02 -0.04 -0.11 0.22 0.18 0.12 6 6 -0.04 0.04 0.00 0.10 0.10 -0.02 0.15 0.15 -0.19 7 1 -0.11 -0.24 0.21 -0.07 -0.04 -0.05 0.21 0.18 -0.16 8 1 0.11 -0.11 0.00 0.23 0.23 -0.27 0.09 0.08 -0.06 9 1 0.24 0.11 -0.21 -0.03 -0.07 -0.05 0.21 0.23 -0.18 10 6 0.04 0.04 0.00 -0.12 0.14 -0.05 -0.07 -0.04 0.00 11 1 -0.24 0.11 -0.21 -0.04 0.00 -0.12 0.20 -0.13 0.18 12 1 0.11 -0.24 0.21 0.04 -0.03 -0.04 -0.09 0.18 -0.19 13 1 -0.11 -0.11 0.00 -0.25 0.22 -0.27 0.03 0.12 -0.05 14 6 -0.04 -0.04 0.00 0.14 -0.12 -0.05 -0.02 -0.09 -0.02 15 1 0.11 0.11 0.00 0.22 -0.25 -0.27 0.12 0.02 -0.06 16 1 0.24 -0.11 -0.21 -0.03 0.04 -0.04 0.20 -0.12 -0.21 17 1 -0.11 0.24 0.21 0.00 -0.04 -0.12 -0.10 0.18 0.15 16 17 18 T2 E E Frequencies -- 736.7154 898.7076 898.7076 Red. masses -- 3.1742 1.3903 1.3903 Frc consts -- 1.0151 0.6616 0.6616 IR Inten -- 0.4688 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 -0.09 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 0.05 -0.01 -0.07 0.07 0.00 -0.04 -0.04 0.08 3 1 0.07 -0.07 0.00 0.10 -0.10 0.00 -0.20 -0.20 -0.25 4 1 0.18 0.10 0.18 0.22 0.12 0.22 0.13 0.18 0.01 5 1 -0.13 -0.21 -0.19 -0.12 -0.22 -0.22 0.18 0.13 0.01 6 6 -0.06 0.04 0.01 0.07 -0.07 0.00 0.04 0.04 0.08 7 1 -0.13 -0.21 0.20 0.12 0.22 -0.22 -0.18 -0.13 0.01 8 1 0.07 -0.08 0.01 -0.10 0.10 0.00 0.20 0.20 -0.25 9 1 0.18 0.10 -0.17 -0.22 -0.12 0.22 -0.13 -0.18 0.01 10 6 0.13 -0.13 0.18 0.07 0.07 0.00 0.04 -0.04 -0.08 11 1 0.19 -0.22 0.14 -0.22 0.12 -0.22 -0.13 0.18 -0.01 12 1 0.24 -0.21 0.17 0.12 -0.22 0.22 -0.18 0.13 -0.01 13 1 0.04 -0.05 0.01 -0.10 -0.10 0.00 0.20 -0.20 0.25 14 6 0.13 -0.12 -0.18 -0.07 -0.07 0.00 -0.04 0.04 -0.08 15 1 0.03 -0.04 0.00 0.10 0.10 0.00 -0.20 0.20 0.25 16 1 0.19 -0.22 -0.14 0.22 -0.12 -0.22 0.13 -0.18 -0.01 17 1 0.24 -0.21 -0.17 -0.12 0.22 0.22 0.18 -0.13 -0.01 19 20 21 T2 T2 T2 Frequencies -- 959.4414 959.4414 959.4414 Red. masses -- 1.9336 1.9336 1.9336 Frc consts -- 1.0487 1.0487 1.0487 IR Inten -- 86.4715 86.4715 86.4715 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.01 0.13 -0.09 0.09 0.00 0.09 0.09 0.01 2 6 0.02 0.02 -0.10 0.08 -0.08 0.00 -0.06 -0.05 0.02 3 1 0.18 0.18 0.23 -0.15 0.14 0.00 -0.15 -0.16 -0.19 4 1 -0.15 -0.23 -0.02 -0.25 -0.13 -0.27 0.03 0.08 -0.04 5 1 -0.23 -0.15 -0.01 0.13 0.25 0.27 0.08 0.02 -0.05 6 6 -0.01 -0.01 -0.09 0.08 -0.08 0.00 -0.06 -0.05 -0.03 7 1 0.21 0.14 -0.02 0.13 0.25 -0.27 0.12 0.05 0.04 8 1 -0.15 -0.15 0.18 -0.14 0.14 0.00 -0.18 -0.19 0.23 9 1 0.14 0.21 -0.02 -0.25 -0.13 0.27 0.06 0.12 0.03 10 6 0.03 -0.01 -0.10 0.05 -0.06 -0.03 -0.08 -0.08 -0.01 11 1 -0.17 0.23 -0.05 -0.04 0.10 0.05 0.24 -0.11 0.27 12 1 -0.21 0.12 0.01 -0.10 0.05 0.03 -0.15 0.26 -0.27 13 1 0.15 -0.18 0.21 0.17 -0.17 0.21 0.15 0.13 0.02 14 6 -0.01 0.03 -0.10 0.05 -0.06 0.03 -0.08 -0.08 -0.01 15 1 -0.18 0.15 0.20 0.17 -0.17 -0.21 0.12 0.16 0.02 16 1 0.12 -0.21 0.01 -0.04 0.10 -0.05 0.26 -0.15 -0.27 17 1 0.23 -0.17 -0.05 -0.10 0.05 -0.03 -0.10 0.23 0.27 22 23 24 T2 T2 T2 Frequencies -- 1301.7710 1301.7710 1301.7710 Red. masses -- 1.1953 1.1953 1.1953 Frc consts -- 1.1935 1.1935 1.1935 IR Inten -- 19.9547 19.9547 19.9547 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.03 0.03 0.04 0.05 0.04 -0.04 -0.04 -0.04 3 1 -0.10 -0.07 -0.20 -0.11 -0.13 -0.28 0.11 0.11 0.24 4 1 -0.20 -0.09 -0.09 -0.28 -0.13 -0.11 0.24 0.10 0.12 5 1 -0.10 -0.20 -0.08 -0.13 -0.28 -0.12 0.10 0.24 0.12 6 6 0.03 0.03 -0.03 0.04 0.05 -0.04 0.04 0.04 -0.04 7 1 -0.10 -0.20 0.08 -0.13 -0.28 0.13 -0.09 -0.24 0.12 8 1 -0.10 -0.07 0.20 -0.11 -0.13 0.28 -0.11 -0.11 0.24 9 1 -0.20 -0.09 0.09 -0.28 -0.13 0.11 -0.24 -0.09 0.12 10 6 0.05 -0.04 0.04 -0.03 0.03 -0.03 -0.04 0.04 -0.04 11 1 -0.28 0.13 -0.12 0.20 -0.10 0.08 0.24 -0.09 0.12 12 1 -0.13 0.28 -0.11 0.09 -0.20 0.09 0.09 -0.24 0.12 13 1 -0.13 0.11 -0.28 0.08 -0.10 0.20 0.11 -0.11 0.24 14 6 0.05 -0.04 -0.04 -0.03 0.03 0.03 0.04 -0.04 -0.04 15 1 -0.13 0.11 0.28 0.07 -0.10 -0.20 -0.11 0.11 0.24 16 1 -0.28 0.13 0.12 0.20 -0.10 -0.07 -0.24 0.10 0.12 17 1 -0.13 0.28 0.11 0.09 -0.20 -0.09 -0.10 0.24 0.12 25 26 27 A1 T1 T1 Frequencies -- 1324.7852 1423.8475 1423.8475 Red. masses -- 1.1781 1.0478 1.0478 Frc consts -- 1.2182 1.2515 1.2515 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 0.04 0.04 0.02 0.01 -0.03 -0.01 0.02 -0.01 3 1 -0.11 -0.11 -0.24 -0.12 -0.03 -0.20 0.16 -0.19 -0.05 4 1 -0.24 -0.11 -0.11 0.12 -0.20 0.29 -0.08 -0.18 0.12 5 1 -0.11 -0.24 -0.11 -0.26 0.08 0.31 0.07 0.12 0.02 6 6 -0.04 -0.04 0.04 0.02 0.01 0.03 -0.01 0.02 0.01 7 1 0.11 0.24 -0.11 -0.26 0.08 -0.31 0.07 0.12 -0.02 8 1 0.11 0.11 -0.24 -0.12 -0.03 0.20 0.16 -0.19 0.05 9 1 0.24 0.11 -0.11 0.12 -0.20 -0.29 -0.08 -0.18 -0.12 10 6 -0.04 0.04 -0.04 -0.02 -0.01 0.01 0.01 -0.02 -0.03 11 1 0.24 -0.11 0.11 -0.12 0.07 -0.02 0.08 0.26 0.31 12 1 0.11 -0.24 0.11 0.18 -0.08 -0.12 -0.20 -0.12 0.29 13 1 0.11 -0.11 0.24 0.19 0.16 0.05 -0.03 0.12 -0.20 14 6 0.04 -0.04 -0.04 -0.02 -0.01 -0.01 0.01 -0.02 0.03 15 1 -0.11 0.11 0.24 0.19 0.16 -0.05 -0.03 0.12 0.20 16 1 -0.24 0.11 0.11 -0.12 0.07 0.02 0.08 0.26 -0.31 17 1 -0.11 0.24 0.11 0.18 -0.08 0.12 -0.20 -0.12 -0.29 28 29 30 T1 E E Frequencies -- 1423.8475 1431.6035 1431.6035 Red. masses -- 1.0478 1.0404 1.0404 Frc consts -- 1.2515 1.2563 1.2563 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.02 0.00 -0.02 0.02 0.00 0.01 0.01 -0.02 3 1 -0.26 0.26 0.00 0.25 -0.25 0.00 -0.07 -0.07 -0.17 4 1 0.14 0.18 -0.07 -0.15 -0.19 0.07 0.08 -0.19 0.25 5 1 -0.18 -0.14 0.07 0.19 0.15 -0.07 -0.19 0.08 0.25 6 6 -0.02 0.02 0.00 0.02 -0.02 0.00 -0.01 -0.01 -0.02 7 1 0.18 0.14 0.07 -0.19 -0.15 -0.07 0.19 -0.08 0.25 8 1 0.25 -0.26 0.00 -0.25 0.25 0.00 0.07 0.07 -0.17 9 1 -0.14 -0.18 -0.07 0.15 0.19 0.07 -0.08 0.19 0.25 10 6 0.02 0.02 0.00 0.02 0.02 0.00 -0.01 0.01 0.02 11 1 0.14 -0.18 -0.07 0.15 -0.19 -0.07 -0.08 -0.19 -0.25 12 1 -0.18 0.14 0.07 -0.19 0.15 0.07 0.19 0.08 -0.25 13 1 -0.25 -0.25 0.00 -0.25 -0.25 0.00 0.07 -0.07 0.17 14 6 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.01 -0.01 0.02 15 1 0.26 0.26 0.00 0.25 0.25 0.00 -0.07 0.07 0.17 16 1 -0.14 0.18 -0.07 -0.15 0.19 -0.07 0.08 0.19 -0.25 17 1 0.18 -0.14 0.07 0.19 -0.15 0.07 -0.19 -0.08 -0.25 31 32 33 T2 T2 T2 Frequencies -- 1450.8116 1450.8116 1450.8116 Red. masses -- 1.0396 1.0396 1.0396 Frc consts -- 1.2893 1.2893 1.2893 IR Inten -- 25.3964 25.3964 25.3964 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 -0.01 0.00 2 6 0.01 0.01 -0.02 -0.02 0.02 0.00 -0.01 0.00 0.02 3 1 -0.08 -0.08 -0.18 0.30 -0.31 -0.01 0.06 0.03 0.11 4 1 0.08 -0.19 0.25 -0.18 -0.24 0.09 -0.08 0.11 -0.18 5 1 -0.19 0.08 0.25 0.22 0.19 -0.07 0.13 -0.06 -0.18 6 6 -0.01 -0.01 -0.02 -0.02 0.02 0.00 -0.01 0.00 -0.02 7 1 0.18 -0.08 0.25 0.22 0.19 0.07 0.14 -0.06 0.19 8 1 0.07 0.07 -0.18 0.30 -0.31 0.01 0.06 0.03 -0.11 9 1 -0.08 0.18 0.25 -0.18 -0.24 -0.09 -0.08 0.11 0.18 10 6 0.01 -0.01 -0.02 0.00 0.01 0.02 -0.02 -0.02 0.00 11 1 0.08 0.18 0.25 -0.06 -0.13 -0.19 -0.19 0.23 0.07 12 1 -0.19 -0.08 0.25 0.11 0.08 -0.18 0.23 -0.18 -0.08 13 1 -0.08 0.07 -0.18 0.03 -0.06 0.11 0.31 0.31 0.00 14 6 -0.01 0.01 -0.02 0.00 0.01 -0.02 -0.02 -0.02 0.00 15 1 0.07 -0.08 -0.18 0.03 -0.06 -0.11 0.31 0.30 -0.01 16 1 -0.08 -0.19 0.25 -0.06 -0.13 0.19 -0.19 0.22 -0.07 17 1 0.18 0.08 0.25 0.11 0.08 0.18 0.24 -0.18 0.09 34 35 36 T2 T2 T2 Frequencies -- 3268.5470 3268.5470 3268.5470 Red. masses -- 1.0320 1.0320 1.0320 Frc consts -- 6.4958 6.4958 6.4958 IR Inten -- 5.2895 5.2895 5.2895 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.02 0.02 -0.02 -0.02 -0.02 3 1 0.02 0.02 -0.02 -0.21 -0.21 0.22 0.19 0.19 -0.20 4 1 -0.02 0.02 0.02 0.22 -0.22 -0.22 -0.19 0.19 0.19 5 1 0.02 -0.02 0.02 -0.21 0.22 -0.21 0.19 -0.19 0.19 6 6 -0.01 0.00 0.01 0.02 0.02 -0.02 0.01 0.01 -0.01 7 1 0.06 -0.07 -0.06 -0.24 0.25 0.24 -0.14 0.14 0.14 8 1 0.06 0.06 0.06 -0.24 -0.24 -0.25 -0.14 -0.14 -0.15 9 1 -0.06 0.06 -0.06 0.25 -0.24 0.24 0.14 -0.14 0.14 10 6 0.02 -0.02 0.02 0.00 0.00 0.00 -0.01 0.01 -0.01 11 1 0.26 0.25 -0.25 0.03 0.03 -0.03 -0.14 -0.14 0.14 12 1 -0.25 -0.26 -0.25 -0.03 -0.03 -0.03 0.14 0.14 0.14 13 1 -0.25 0.25 0.26 -0.03 0.03 0.03 0.14 -0.14 -0.14 14 6 0.02 -0.02 -0.02 0.00 -0.01 0.00 0.02 -0.02 -0.02 15 1 -0.21 0.21 -0.21 -0.06 0.06 -0.06 -0.19 0.19 -0.20 16 1 0.21 0.21 0.21 0.06 0.06 0.06 0.19 0.19 0.19 17 1 -0.21 -0.22 0.21 -0.06 -0.06 0.06 -0.19 -0.19 0.19 37 38 39 A1 E E Frequencies -- 3270.1760 3379.6897 3379.6897 Red. masses -- 1.0322 1.1068 1.1068 Frc consts -- 6.5035 7.4484 7.4484 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.01 0.03 -0.03 0.00 0.02 0.02 -0.04 3 1 -0.16 -0.16 0.17 0.01 -0.01 0.00 -0.23 -0.23 0.23 4 1 0.17 -0.16 -0.16 -0.20 0.20 0.21 -0.12 0.12 0.11 5 1 -0.16 0.17 -0.16 -0.20 0.20 -0.21 0.12 -0.12 0.11 6 6 -0.01 -0.01 0.01 -0.03 0.03 0.00 -0.02 -0.02 -0.04 7 1 0.16 -0.17 -0.16 0.20 -0.20 -0.21 -0.12 0.12 0.11 8 1 0.16 0.16 0.17 -0.01 0.01 0.00 0.23 0.23 0.23 9 1 -0.17 0.16 -0.16 0.20 -0.20 0.21 0.12 -0.12 0.11 10 6 -0.01 0.01 -0.01 -0.03 -0.03 0.00 -0.02 0.02 0.04 11 1 -0.17 -0.16 0.16 0.20 0.20 -0.21 0.12 0.12 -0.11 12 1 0.16 0.17 0.16 0.20 0.20 0.21 -0.12 -0.12 -0.11 13 1 0.16 -0.16 -0.17 -0.01 -0.01 0.00 0.23 -0.23 -0.23 14 6 0.01 -0.01 -0.01 0.03 0.03 0.00 0.02 -0.02 0.04 15 1 -0.16 0.16 -0.17 0.01 0.01 0.00 -0.23 0.23 -0.23 16 1 0.17 0.16 0.16 -0.20 -0.20 -0.21 -0.12 -0.12 -0.11 17 1 -0.16 -0.17 0.16 -0.20 -0.20 0.21 0.12 0.12 -0.11 40 41 42 T1 T1 T1 Frequencies -- 3379.9863 3379.9863 3379.9863 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 7.4351 7.4351 7.4351 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.01 0.04 -0.01 0.03 -0.03 -0.03 0.03 0.00 3 1 0.23 0.24 -0.23 -0.17 -0.17 0.17 -0.01 0.01 0.00 4 1 0.20 -0.20 -0.20 0.03 -0.03 -0.04 0.20 -0.20 -0.21 5 1 -0.04 0.03 -0.03 0.20 -0.20 0.20 0.20 -0.20 0.21 6 6 -0.03 -0.01 -0.04 -0.01 0.03 0.03 0.03 -0.03 0.00 7 1 -0.04 0.03 0.03 0.20 -0.20 -0.20 -0.20 0.20 0.21 8 1 0.23 0.24 0.23 -0.17 -0.17 -0.17 0.01 -0.01 0.00 9 1 0.20 -0.20 0.20 0.03 -0.03 0.04 -0.20 0.20 -0.21 10 6 0.03 0.01 -0.03 0.01 -0.03 -0.04 -0.03 -0.03 0.00 11 1 -0.20 -0.20 0.20 -0.03 -0.04 0.03 0.20 0.20 -0.21 12 1 -0.03 -0.03 -0.04 0.20 0.20 0.20 0.20 0.20 0.21 13 1 -0.17 0.17 0.17 -0.24 0.23 0.23 -0.01 -0.01 0.00 14 6 0.03 0.01 0.03 0.01 -0.03 0.04 0.03 0.03 0.00 15 1 -0.17 0.17 -0.17 -0.24 0.23 -0.23 0.01 0.01 0.00 16 1 -0.20 -0.20 -0.20 -0.03 -0.04 -0.03 -0.20 -0.20 -0.21 17 1 -0.03 -0.03 0.04 0.20 0.20 -0.20 -0.20 -0.20 0.21 43 44 45 T2 T2 T2 Frequencies -- 3381.5936 3381.5936 3381.5936 Red. masses -- 1.1057 1.1057 1.1057 Frc consts -- 7.4497 7.4497 7.4497 IR Inten -- 5.3649 5.3649 5.3649 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.03 -0.02 0.04 -0.03 -0.01 -0.02 -0.02 0.04 3 1 -0.14 -0.14 0.14 -0.09 -0.10 0.09 0.23 0.23 -0.23 4 1 0.07 -0.07 -0.07 -0.25 0.25 0.25 0.12 -0.12 -0.11 5 1 0.21 -0.20 0.20 -0.16 0.16 -0.17 -0.12 0.12 -0.12 6 6 -0.01 0.03 0.02 0.04 -0.03 0.01 0.02 0.02 0.04 7 1 0.21 -0.20 -0.20 -0.16 0.16 0.17 0.12 -0.12 -0.11 8 1 -0.15 -0.14 -0.14 -0.09 -0.10 -0.09 -0.23 -0.23 -0.23 9 1 0.07 -0.06 0.07 -0.25 0.25 -0.25 -0.12 0.12 -0.12 10 6 0.03 0.04 0.02 0.03 0.01 -0.02 -0.02 0.02 0.04 11 1 -0.16 -0.16 0.17 -0.20 -0.21 0.20 0.12 0.12 -0.12 12 1 -0.25 -0.25 -0.25 -0.07 -0.07 -0.07 -0.12 -0.12 -0.11 13 1 0.10 -0.09 -0.09 -0.14 0.14 0.14 0.23 -0.23 -0.23 14 6 0.03 0.04 -0.01 0.03 0.01 0.02 0.02 -0.02 0.04 15 1 0.10 -0.09 0.09 -0.14 0.14 -0.14 -0.23 0.23 -0.23 16 1 -0.16 -0.16 -0.17 -0.20 -0.21 -0.20 -0.12 -0.12 -0.11 17 1 -0.25 -0.25 0.25 -0.07 -0.07 0.07 0.12 0.12 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 544.23611 544.23611 544.23611 X 0.99228 0.12403 0.00000 Y -0.12403 0.99228 0.00000 Z 0.00000 0.00000 1.00000 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15915 0.15915 0.15915 Rotational constants (GHZ): 3.31610 3.31610 3.31610 4 imaginary frequencies ignored. Zero-point vibrational energy 402890.1 (Joules/Mol) 96.29304 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 234.94 234.94 263.02 263.02 263.02 (Kelvin) 874.62 1032.07 1032.07 1032.07 1059.97 1059.97 1059.97 1293.04 1293.04 1380.42 1380.42 1380.42 1872.96 1872.96 1872.96 1906.07 2048.60 2048.60 2048.60 2059.76 2059.76 2087.39 2087.39 2087.39 4702.70 4702.70 4702.70 4705.05 4862.61 4862.61 4863.04 4863.04 4863.04 4865.35 4865.35 4865.35 Zero-point correction= 0.153453 (Hartree/Particle) Thermal correction to Energy= 0.160393 Thermal correction to Enthalpy= 0.161337 Thermal correction to Gibbs Free Energy= 0.125258 Sum of electronic and zero-point Energies= -500.669477 Sum of electronic and thermal Energies= -500.662536 Sum of electronic and thermal Enthalpies= -500.661592 Sum of electronic and thermal Free Energies= -500.697671 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.648 24.615 75.935 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.642 Vibrational 98.871 18.653 14.853 Vibration 1 0.623 1.887 2.511 Vibration 2 0.623 1.887 2.511 Vibration 3 0.630 1.863 2.300 Vibration 4 0.630 1.863 2.300 Vibration 5 0.630 1.863 2.300 Vibration 6 0.967 1.015 0.436 Q Log10(Q) Ln(Q) Total Bot 0.242868D-57 -57.614630 -132.662589 Total V=0 0.930194D+13 12.968574 29.861244 Vib (Bot) 0.593638D-69 -69.226478 -159.399856 Vib (Bot) 1 0.123682D+01 0.092308 0.212547 Vib (Bot) 2 0.123682D+01 0.092308 0.212547 Vib (Bot) 3 0.109763D+01 0.040458 0.093158 Vib (Bot) 4 0.109763D+01 0.040458 0.093158 Vib (Bot) 5 0.109763D+01 0.040458 0.093158 Vib (Bot) 6 0.243638D+00 -0.613254 -1.412070 Vib (V=0) 0.227366D+02 1.356726 3.123977 Vib (V=0) 1 0.183407D+01 0.263415 0.606536 Vib (V=0) 2 0.183407D+01 0.263415 0.606536 Vib (V=0) 3 0.170615D+01 0.232018 0.534241 Vib (V=0) 4 0.170615D+01 0.232018 0.534241 Vib (V=0) 5 0.170615D+01 0.232018 0.534240 Vib (V=0) 6 0.105620D+01 0.023747 0.054679 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.119769D+05 4.078346 9.390739 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000000 0.000000000 0.000000000 2 6 0.000000000 0.000000000 -0.017946237 3 1 0.000000000 0.015183004 0.005868453 4 1 -0.013148867 -0.007591502 0.005868453 5 1 0.013148867 -0.007591502 0.005868453 6 6 0.000000000 0.016919874 0.005982079 7 1 -0.013148867 -0.008063332 0.005201186 8 1 0.000000000 -0.000471830 -0.016270825 9 1 0.013148867 -0.008063332 0.005201186 10 6 0.014653041 -0.008459937 0.005982079 11 1 -0.000408616 0.015418919 0.005201186 12 1 -0.000408616 0.000235915 -0.016270825 13 1 -0.013557484 -0.007355587 0.005201186 14 6 -0.014653041 -0.008459937 0.005982079 15 1 0.013557484 -0.007355587 0.005201186 16 1 0.000408616 0.000235915 -0.016270825 17 1 0.000408616 0.015418919 0.005201186 ------------------------------------------------------------------- Cartesian Forces: Max 0.017946237 RMS 0.009359715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- -0.00655 -0.00581 -0.00581 -0.00581 0.00207 Eigenvalues --- 0.00207 0.00297 0.00297 0.00297 0.03188 Eigenvalues --- 0.03188 0.03188 0.03789 0.04930 0.04930 Eigenvalues --- 0.04930 0.05870 0.05870 0.09416 0.09416 Eigenvalues --- 0.09416 0.09726 0.09726 0.09726 0.10670 Eigenvalues --- 0.10670 0.15396 0.15396 0.15396 0.19918 Eigenvalues --- 0.38391 0.38391 0.38391 0.60711 0.67372 Eigenvalues --- 0.67372 0.67372 0.82735 0.82735 0.82735 Eigenvalues --- 0.93695 0.93695 0.93695 0.97820 0.97820 Eigenvalue 1 is -6.55D-03 should be greater than 0.000000 Eigenvector: X8 X3 Y4 Y5 Y16 1 -0.28868 0.28868 0.25000 -0.25000 -0.25000 Y12 Z15 Z13 Z7 Z9 1 0.25000 0.23570 -0.23570 0.23570 -0.23570 Eigenvalue 2 is -5.81D-03 should be greater than 0.000000 Eigenvector: X8 X3 Y5 Z7 Y4 1 0.41028 0.40967 -0.34614 -0.33605 0.29939 Z9 Z13 X7 X9 X5 1 0.28708 0.16602 -0.15046 -0.15029 -0.14993 Eigenvalue 3 is -5.81D-03 should be greater than 0.000000 Eigenvector: Z15 Z13 Y16 Y12 Z11 1 0.35030 0.31918 -0.30438 -0.28094 -0.27731 Y13 Z17 X11 X16 Y15 1 0.25931 -0.25914 0.22251 0.22215 0.21409 Eigenvalue 4 is -5.81D-03 should be greater than 0.000000 Eigenvector: Y16 Y12 Z17 Z11 Y4 1 0.29000 -0.28938 0.28490 -0.28433 0.24444 Y5 X3 X8 Z7 Z9 1 -0.24431 0.22665 -0.22508 0.21926 -0.21912 Angle between quadratic step and forces= 28.95 degrees. ClnCor: largest displacement from symmetrization is 5.73D-09 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.21D-15 for atom 15. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 3.43930 -0.01795 0.00000 -0.00684 -0.00684 3.43246 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 1.90637 0.01518 0.00000 0.03369 0.03369 1.94006 Z3 4.11330 0.00587 0.00000 0.02167 0.02167 4.13498 X4 -1.65096 -0.01315 0.00000 -0.02918 -0.02918 -1.68014 Y4 -0.95318 -0.00759 0.00000 -0.01685 -0.01685 -0.97003 Z4 4.11330 0.00587 0.00000 0.02167 0.02167 4.13498 X5 1.65096 0.01315 0.00000 0.02918 0.02918 1.68014 Y5 -0.95318 -0.00759 0.00000 -0.01685 -0.01685 -0.97003 Z5 4.11330 0.00587 0.00000 0.02167 0.02167 4.13498 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -3.24260 0.01692 0.00000 0.00645 0.00645 -3.23615 Z6 -1.14643 0.00598 0.00000 0.00228 0.00228 -1.14415 X7 -1.65096 -0.01315 0.00000 -0.02918 -0.02918 -1.68014 Y7 -4.19579 -0.00806 0.00000 -0.02605 -0.02605 -4.22184 Z7 -0.47243 0.00520 0.00000 0.00866 0.00866 -0.46377 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -3.24260 -0.00047 0.00000 -0.00920 -0.00920 -3.25181 Z8 -3.16844 -0.01627 0.00000 -0.03899 -0.03899 -3.20743 X9 1.65096 0.01315 0.00000 0.02918 0.02918 1.68014 Y9 -4.19579 -0.00806 0.00000 -0.02605 -0.02605 -4.22184 Z9 -0.47243 0.00520 0.00000 0.00866 0.00866 -0.46377 X10 -2.80818 0.01465 0.00000 0.00559 0.00559 -2.80259 Y10 1.62130 -0.00846 0.00000 -0.00323 -0.00323 1.61808 Z10 -1.14643 0.00598 0.00000 0.00228 0.00228 -1.14415 X11 -2.80818 -0.00041 0.00000 -0.00797 -0.00797 -2.81615 Y11 3.52767 0.01542 0.00000 0.03829 0.03829 3.56596 Z11 -0.47243 0.00520 0.00000 0.00866 0.00866 -0.46377 X12 -2.80818 -0.00041 0.00000 -0.00797 -0.00797 -2.81615 Y12 1.62130 0.00024 0.00000 0.00460 0.00460 1.62590 Z12 -3.16844 -0.01627 0.00000 -0.03899 -0.03899 -3.20743 X13 -4.45914 -0.01356 0.00000 -0.03715 -0.03715 -4.49629 Y13 0.66812 -0.00736 0.00000 -0.01225 -0.01225 0.65587 Z13 -0.47243 0.00520 0.00000 0.00866 0.00866 -0.46377 X14 2.80818 -0.01465 0.00000 -0.00559 -0.00559 2.80259 Y14 1.62130 -0.00846 0.00000 -0.00323 -0.00323 1.61808 Z14 -1.14643 0.00598 0.00000 0.00228 0.00228 -1.14415 X15 4.45914 0.01356 0.00000 0.03715 0.03715 4.49629 Y15 0.66812 -0.00736 0.00000 -0.01225 -0.01225 0.65587 Z15 -0.47243 0.00520 0.00000 0.00866 0.00866 -0.46377 X16 2.80818 0.00041 0.00000 0.00797 0.00797 2.81615 Y16 1.62130 0.00024 0.00000 0.00460 0.00460 1.62590 Z16 -3.16844 -0.01627 0.00000 -0.03899 -0.03899 -3.20743 X17 2.80818 0.00041 0.00000 0.00797 0.00797 2.81615 Y17 3.52767 0.01542 0.00000 0.03829 0.03829 3.56596 Z17 -0.47243 0.00520 0.00000 0.00866 0.00866 -0.46377 Item Value Threshold Converged? 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50,-0.00586845,-0.01314887,0.00759150,-0.00586845,0.,-0.01691987,-0.00 598208,0.01314887,0.00806333,-0.00520119,0.,0.00047183,0.01627082,-0.0 1314887,0.00806333,-0.00520119,-0.01465304,0.00845994,-0.00598208,0.00 040862,-0.01541892,-0.00520119,0.00040862,-0.00023591,0.01627082,0.013 55748,0.00735559,-0.00520119,0.01465304,0.00845994,-0.00598208,-0.0135 5748,0.00735559,-0.00520119,-0.00040862,-0.00023591,0.01627082,-0.0004 0862,-0.01541892,-0.00520119|||@ THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 10 17:23:15 2019.