Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7516. 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 16-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\yh1817\Desktop\2ndyearlab\mini project\yh17_P_freq.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; ----------- yh17_p_freq ----------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.04885 1.04885 1.04885 H 1.6837 1.6837 0.42488 H 0.42488 1.6837 1.6837 H 1.6837 0.42488 1.6837 C -1.04885 -1.04885 1.04885 H -1.6837 -0.42488 1.6837 H -1.6837 -1.6837 0.42488 H -0.42488 -1.6837 1.6837 C 1.04885 -1.04885 -1.04885 H 0.42488 -1.6837 -1.6837 H 1.6837 -0.42488 -1.6837 H 1.6837 -1.6837 -0.42488 C -1.04885 1.04885 -1.04885 H -0.42488 1.6837 -1.6837 H -1.6837 0.42488 -1.6837 H -1.6837 1.6837 -0.42488 P 0. 0. 0. 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 6 0 1.048851 1.048851 1.048851 2 1 0 1.683703 1.683703 0.424876 3 1 0 0.424876 1.683703 1.683703 4 1 0 1.683703 0.424876 1.683703 5 6 0 -1.048851 -1.048851 1.048851 6 1 0 -1.683703 -0.424876 1.683703 7 1 0 -1.683703 -1.683703 0.424876 8 1 0 -0.424876 -1.683703 1.683703 9 6 0 1.048851 -1.048851 -1.048851 10 1 0 0.424876 -1.683703 -1.683703 11 1 0 1.683703 -0.424876 -1.683703 12 1 0 1.683703 -1.683703 -0.424876 13 6 0 -1.048851 1.048851 -1.048851 14 1 0 -0.424876 1.683703 -1.683703 15 1 0 -1.683703 0.424876 -1.683703 16 1 0 -1.683703 1.683703 -0.424876 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093352 0.000000 3 H 1.093352 1.780250 0.000000 4 H 1.093352 1.780250 1.780250 0.000000 5 C 2.966599 3.914466 3.168874 3.168874 0.000000 6 H 3.168874 4.167754 2.981981 3.472967 1.093352 7 H 3.914466 4.762231 4.167754 4.167754 1.093352 8 H 3.168874 4.167754 3.472967 2.981981 1.093352 9 C 2.966599 3.168874 3.914466 3.168874 2.966599 10 H 3.914466 4.167754 4.762231 4.167754 3.168874 11 H 3.168874 2.981981 4.167754 3.472967 3.914466 12 H 3.168874 3.472967 4.167754 2.981981 3.168874 13 C 2.966599 3.168874 3.168874 3.914466 2.966599 14 H 3.168874 2.981981 3.472967 4.167754 3.914466 15 H 3.914466 4.167754 4.167754 4.762231 3.168874 16 H 3.168874 3.472967 2.981981 4.167754 3.168874 17 P 1.816663 2.418725 2.418725 2.418725 1.816663 6 7 8 9 10 6 H 0.000000 7 H 1.780250 0.000000 8 H 1.780250 1.780250 0.000000 9 C 3.914466 3.168874 3.168874 0.000000 10 H 4.167754 2.981981 3.472967 1.093352 0.000000 11 H 4.762231 4.167754 4.167754 1.093352 1.780250 12 H 4.167754 3.472967 2.981981 1.093352 1.780250 13 C 3.168874 3.168874 3.914466 2.966599 3.168874 14 H 4.167754 4.167754 4.762231 3.168874 3.472967 15 H 3.472967 2.981981 4.167754 3.168874 2.981981 16 H 2.981981 3.472967 4.167754 3.914466 4.167754 17 P 2.418725 2.418725 2.418725 1.816663 2.418725 11 12 13 14 15 11 H 0.000000 12 H 1.780250 0.000000 13 C 3.168874 3.914466 0.000000 14 H 2.981981 4.167754 1.093352 0.000000 15 H 3.472967 4.167754 1.093352 1.780250 0.000000 16 H 4.167754 4.762231 1.093352 1.780250 1.780250 17 P 2.418725 2.418725 1.816663 2.418725 2.418725 16 17 16 H 0.000000 17 P 2.418725 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 6 0 1.048851 1.048851 1.048851 2 1 0 1.683703 1.683703 0.424876 3 1 0 0.424876 1.683703 1.683703 4 1 0 1.683703 0.424876 1.683703 5 6 0 -1.048851 -1.048851 1.048851 6 1 0 -1.683703 -0.424876 1.683703 7 1 0 -1.683703 -1.683703 0.424876 8 1 0 -0.424876 -1.683703 1.683703 9 6 0 1.048851 -1.048851 -1.048851 10 1 0 0.424876 -1.683703 -1.683703 11 1 0 1.683703 -0.424876 -1.683703 12 1 0 1.683703 -1.683703 -0.424876 13 6 0 -1.048851 1.048851 -1.048851 14 1 0 -0.424876 1.683703 -1.683703 15 1 0 -1.683703 0.424876 -1.683703 16 1 0 -1.683703 1.683703 -0.424876 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3079616 3.3079616 3.3079616 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 262.6422160556 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= 3.42D-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) (T2) (T2) (T2) (E) (E) (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) (E) (E) (T2) (T2) (T2) (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) = -500.827171416 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0060 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 0.10537048D+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= 3.88D+01 2.49D+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= 3.19D+00 5.39D-01. 12 vectors produced by pass 2 Test12= 2.38D-14 8.33D-09 XBig12= 2.63D-02 3.19D-02. 12 vectors produced by pass 3 Test12= 2.38D-14 8.33D-09 XBig12= 4.75D-04 4.23D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.96D-06 4.90D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.04D-08 2.68D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.42D-11 1.94D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.52D-13 9.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.75D-15 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.54 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) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (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 is 1-A1. Alpha occ. eigenvalues -- -77.34287 -10.37615 -10.37615 -10.37615 -10.37615 Alpha occ. eigenvalues -- -6.80827 -4.96981 -4.96981 -4.96981 -0.99266 Alpha occ. eigenvalues -- -0.89081 -0.89081 -0.89081 -0.73303 -0.63370 Alpha occ. eigenvalues -- -0.63370 -0.63370 -0.60221 -0.60221 -0.57873 Alpha occ. eigenvalues -- -0.57873 -0.57873 -0.53928 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11016 -0.11016 -0.11016 -0.10151 -0.05117 Alpha virt. eigenvalues -- -0.04132 -0.04132 -0.03822 -0.03822 -0.03822 Alpha virt. eigenvalues -- 0.00635 0.00635 0.00635 0.02555 0.02555 Alpha virt. eigenvalues -- 0.02555 0.19718 0.19718 0.19718 0.24758 Alpha virt. eigenvalues -- 0.24758 0.29666 0.43580 0.43580 0.43580 Alpha virt. eigenvalues -- 0.46746 0.46746 0.46746 0.47399 0.56977 Alpha virt. eigenvalues -- 0.56977 0.57686 0.57686 0.57686 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68546 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71106 0.71606 0.71606 0.71606 0.74101 Alpha virt. eigenvalues -- 0.74101 0.81599 0.81599 0.81599 1.09560 Alpha virt. eigenvalues -- 1.09560 1.09560 1.22824 1.22824 1.22824 Alpha virt. eigenvalues -- 1.23841 1.30713 1.30713 1.50560 1.50560 Alpha virt. eigenvalues -- 1.50560 1.75087 1.85236 1.85236 1.85236 Alpha virt. eigenvalues -- 1.85334 1.87434 1.87434 1.88011 1.88011 Alpha virt. eigenvalues -- 1.88011 1.93271 1.93271 1.93271 1.96513 Alpha virt. eigenvalues -- 1.96513 1.96513 2.14667 2.14667 2.14667 Alpha virt. eigenvalues -- 2.19080 2.19080 2.19080 2.19381 2.19381 Alpha virt. eigenvalues -- 2.41975 2.47520 2.47520 2.47520 2.61123 Alpha virt. eigenvalues -- 2.61123 2.65354 2.65354 2.65354 2.67374 Alpha virt. eigenvalues -- 2.67374 2.67374 2.95803 3.00631 3.00631 Alpha virt. eigenvalues -- 3.00631 3.22452 3.22452 3.22452 3.24322 Alpha virt. eigenvalues -- 3.24322 3.25156 3.25156 3.25156 3.34978 Alpha virt. eigenvalues -- 4.26244 4.27334 4.27334 4.27334 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34287 -10.37615 -10.37615 -10.37615 -10.37615 1 1 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 2 2S 0.00007 0.02504 0.02504 0.02504 0.02531 3 2PX -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 4 2PY -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 5 2PZ -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 6 3S 0.00069 -0.00776 -0.00776 -0.00776 -0.00964 7 3PX 0.00004 0.00027 0.00047 0.00027 0.00134 8 3PY 0.00004 0.00027 0.00027 0.00047 0.00134 9 3PZ 0.00004 0.00047 0.00027 0.00027 0.00134 10 4XX -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 11 4YY -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 12 4ZZ -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 13 4XY -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 14 4XZ -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 15 4YZ -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 16 2 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 17 2S -0.00033 0.00157 0.00082 0.00082 0.00047 18 3PX 0.00003 0.00001 0.00006 0.00009 0.00008 19 3PY 0.00003 0.00001 0.00009 0.00006 0.00008 20 3PZ -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 21 3 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 22 2S -0.00033 0.00082 0.00157 0.00082 0.00047 23 3PX -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 24 3PY 0.00003 0.00009 0.00001 0.00006 0.00008 25 3PZ 0.00003 0.00006 0.00001 0.00009 0.00008 26 4 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 27 2S -0.00033 0.00082 0.00082 0.00157 0.00047 28 3PX 0.00003 0.00009 0.00006 0.00001 0.00008 29 3PY -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 30 3PZ 0.00003 0.00006 0.00009 0.00001 0.00008 31 5 C 1S 0.00000 0.49646 -0.49646 -0.49646 0.49650 32 2S 0.00007 0.02504 -0.02504 -0.02504 0.02531 33 2PX 0.00005 0.00011 -0.00016 -0.00011 0.00011 34 2PY 0.00005 0.00011 -0.00011 -0.00016 0.00011 35 2PZ -0.00005 -0.00016 0.00011 0.00011 -0.00011 36 3S 0.00069 -0.00776 0.00776 0.00776 -0.00964 37 3PX -0.00004 -0.00027 0.00047 0.00027 -0.00134 38 3PY -0.00004 -0.00027 0.00027 0.00047 -0.00134 39 3PZ 0.00004 0.00047 -0.00027 -0.00027 0.00134 40 4XX -0.00004 -0.00453 0.00447 0.00453 -0.00452 41 4YY -0.00004 -0.00453 0.00453 0.00447 -0.00452 42 4ZZ -0.00004 -0.00447 0.00453 0.00453 -0.00452 43 4XY -0.00008 -0.00008 0.00005 0.00005 -0.00012 44 4XZ 0.00008 0.00005 -0.00005 -0.00008 0.00012 45 4YZ 0.00008 0.00005 -0.00008 -0.00005 0.00012 46 6 H 1S -0.00007 -0.00005 0.00005 0.00009 0.00000 47 2S -0.00033 0.00082 -0.00082 -0.00157 0.00047 48 3PX -0.00003 -0.00009 0.00006 0.00001 -0.00008 49 3PY 0.00001 0.00007 -0.00007 -0.00010 0.00009 50 3PZ 0.00003 0.00006 -0.00009 -0.00001 0.00008 51 7 H 1S -0.00007 -0.00009 0.00005 0.00005 0.00000 52 2S -0.00033 0.00157 -0.00082 -0.00082 0.00047 53 3PX -0.00003 -0.00001 0.00006 0.00009 -0.00008 54 3PY -0.00003 -0.00001 0.00009 0.00006 -0.00008 55 3PZ -0.00001 -0.00010 0.00007 0.00007 -0.00009 56 8 H 1S -0.00007 -0.00005 0.00009 0.00005 0.00000 57 2S -0.00033 0.00082 -0.00157 -0.00082 0.00047 58 3PX 0.00001 0.00007 -0.00010 -0.00007 0.00009 59 3PY -0.00003 -0.00009 0.00001 0.00006 -0.00008 60 3PZ 0.00003 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44 4XZ 0.00731 45 4YZ 0.00731 46 6 H 1S 0.51535 47 2S 0.27860 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51535 52 2S 0.27860 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51535 57 2S 0.27860 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68070 63 2PX 0.71149 64 2PY 0.71149 65 2PZ 0.71149 66 3S 0.69090 67 3PX 0.34142 68 3PY 0.34142 69 3PZ 0.34142 70 4XX -0.01113 71 4YY -0.01113 72 4ZZ -0.01113 73 4XY 0.00731 74 4XZ 0.00731 75 4YZ 0.00731 76 10 H 1S 0.51535 77 2S 0.27860 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51535 82 2S 0.27860 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51535 87 2S 0.27860 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68070 93 2PX 0.71149 94 2PY 0.71149 95 2PZ 0.71149 96 3S 0.69090 97 3PX 0.34142 98 3PY 0.34142 99 3PZ 0.34142 100 4XX -0.01113 101 4YY -0.01113 102 4ZZ -0.01113 103 4XY 0.00731 104 4XZ 0.00731 105 4YZ 0.00731 106 14 H 1S 0.51535 107 2S 0.27860 108 3PX 0.00399 109 3PY 0.00442 110 3PZ 0.00442 111 15 H 1S 0.51535 112 2S 0.27860 113 3PX 0.00442 114 3PY 0.00399 115 3PZ 0.00442 116 16 H 1S 0.51535 117 2S 0.27860 118 3PX 0.00442 119 3PY 0.00442 120 3PZ 0.00399 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21044 127 3PX 0.79622 128 3PY 0.79622 129 3PZ 0.79622 130 4S 0.15005 131 4PX 0.13223 132 4PY 0.13223 133 4PZ 0.13223 134 5XX 0.00066 135 5YY 0.00066 136 5ZZ 0.00066 137 5XY 0.05760 138 5XZ 0.05760 139 5YZ 0.05760 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135591 0.377497 0.377497 0.377497 -0.032233 -0.001793 2 H 0.377497 0.484090 -0.016371 -0.016371 0.001666 0.000006 3 H 0.377497 -0.016371 0.484090 -0.016371 -0.001793 0.000785 4 H 0.377497 -0.016371 -0.016371 0.484090 -0.001793 -0.000137 5 C -0.032233 0.001666 -0.001793 -0.001793 5.135591 0.377497 6 H -0.001793 0.000006 0.000785 -0.000137 0.377497 0.484090 7 H 0.001666 -0.000029 0.000006 0.000006 0.377497 -0.016371 8 H -0.001793 0.000006 -0.000137 0.000785 0.377497 -0.016371 9 C -0.032233 -0.001793 0.001666 -0.001793 -0.032233 0.001666 10 H 0.001666 0.000006 -0.000029 0.000006 -0.001793 0.000006 11 H -0.001793 0.000785 0.000006 -0.000137 0.001666 -0.000029 12 H -0.001793 -0.000137 0.000006 0.000785 -0.001793 0.000006 13 C -0.032233 -0.001793 -0.001793 0.001666 -0.032233 -0.001793 14 H -0.001793 0.000785 -0.000137 0.000006 0.001666 0.000006 15 H 0.001666 0.000006 0.000006 -0.000029 -0.001793 -0.000137 16 H -0.001793 -0.000137 0.000785 0.000006 -0.001793 0.000785 17 P 0.345213 -0.021443 -0.021443 -0.021443 0.345213 -0.021443 7 8 9 10 11 12 1 C 0.001666 -0.001793 -0.032233 0.001666 -0.001793 -0.001793 2 H -0.000029 0.000006 -0.001793 0.000006 0.000785 -0.000137 3 H 0.000006 -0.000137 0.001666 -0.000029 0.000006 0.000006 4 H 0.000006 0.000785 -0.001793 0.000006 -0.000137 0.000785 5 C 0.377497 0.377497 -0.032233 -0.001793 0.001666 -0.001793 6 H -0.016371 -0.016371 0.001666 0.000006 -0.000029 0.000006 7 H 0.484090 -0.016371 -0.001793 0.000785 0.000006 -0.000137 8 H -0.016371 0.484090 -0.001793 -0.000137 0.000006 0.000785 9 C -0.001793 -0.001793 5.135591 0.377497 0.377497 0.377497 10 H 0.000785 -0.000137 0.377497 0.484090 -0.016371 -0.016371 11 H 0.000006 0.000006 0.377497 -0.016371 0.484090 -0.016371 12 H -0.000137 0.000785 0.377497 -0.016371 -0.016371 0.484090 13 C -0.001793 0.001666 -0.032233 -0.001793 -0.001793 0.001666 14 H 0.000006 -0.000029 -0.001793 -0.000137 0.000785 0.000006 15 H 0.000785 0.000006 -0.001793 0.000785 -0.000137 0.000006 16 H -0.000137 0.000006 0.001666 0.000006 0.000006 -0.000029 17 P -0.021443 -0.021443 0.345213 -0.021443 -0.021443 -0.021443 13 14 15 16 17 1 C -0.032233 -0.001793 0.001666 -0.001793 0.345213 2 H -0.001793 0.000785 0.000006 -0.000137 -0.021443 3 H -0.001793 -0.000137 0.000006 0.000785 -0.021443 4 H 0.001666 0.000006 -0.000029 0.000006 -0.021443 5 C -0.032233 0.001666 -0.001793 -0.001793 0.345213 6 H -0.001793 0.000006 -0.000137 0.000785 -0.021443 7 H -0.001793 0.000006 0.000785 -0.000137 -0.021443 8 H 0.001666 -0.000029 0.000006 0.000006 -0.021443 9 C -0.032233 -0.001793 -0.001793 0.001666 0.345213 10 H -0.001793 -0.000137 0.000785 0.000006 -0.021443 11 H -0.001793 0.000785 -0.000137 0.000006 -0.021443 12 H 0.001666 0.000006 0.000006 -0.000029 -0.021443 13 C 5.135591 0.377497 0.377497 0.377497 0.345213 14 H 0.377497 0.484090 -0.016371 -0.016371 -0.021443 15 H 0.377497 -0.016371 0.484090 -0.016371 -0.021443 16 H 0.377497 -0.016371 -0.016371 0.484090 -0.021443 17 P 0.345213 -0.021443 -0.021443 -0.021443 13.151862 Mulliken charges: 1 1 C -0.510839 2 H 0.193230 3 H 0.193230 4 H 0.193230 5 C -0.510839 6 H 0.193230 7 H 0.193230 8 H 0.193230 9 C -0.510839 10 H 0.193230 11 H 0.193230 12 H 0.193230 13 C -0.510839 14 H 0.193230 15 H 0.193230 16 H 0.193230 17 P 0.724603 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068849 5 C 0.068849 9 C 0.068849 13 C 0.068849 17 P 0.724603 APT charges: 1 1 C -0.269701 2 H 0.068680 3 H 0.068680 4 H 0.068680 5 C -0.269701 6 H 0.068680 7 H 0.068680 8 H 0.068680 9 C -0.269701 10 H 0.068680 11 H 0.068680 12 H 0.068680 13 C -0.269701 14 H 0.068680 15 H 0.068680 16 H 0.068680 17 P 1.254648 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063662 5 C -0.063662 9 C -0.063662 13 C -0.063662 17 P 1.254648 Electronic spatial extent (au): = 603.2744 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= -31.2607 YY= -31.2607 ZZ= -31.2607 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= 1.9947 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.9088 YYYY= -246.9088 ZZZZ= -246.9088 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4065 XXZZ= -74.4065 YYZZ= -74.4065 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626422160556D+02 E-N=-1.693500254588D+03 KE= 4.978514758380D+02 Symmetry A KE= 2.853334693051D+02 Symmetry B1 KE= 7.083933551097D+01 Symmetry B2 KE= 7.083933551097D+01 Symmetry B3 KE= 7.083933551097D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342866 106.043711 2 (T2)--O -10.376153 15.881652 3 (T2)--O -10.376153 15.881652 4 (T2)--O -10.376153 15.881652 5 (A1)--O -10.376148 15.882462 6 (A1)--O -6.808267 15.682473 7 (T2)--O -4.969811 14.704892 8 (T2)--O -4.969811 14.704892 9 (T2)--O -4.969811 14.704892 10 (A1)--O -0.992658 1.499245 11 (T2)--O -0.890806 1.374056 12 (T2)--O -0.890806 1.374056 13 (T2)--O -0.890806 1.374056 14 (A1)--O -0.733031 1.627602 15 (T2)--O -0.633697 1.029750 16 (T2)--O -0.633697 1.029750 17 (T2)--O -0.633697 1.029750 18 (E)--O -0.602210 0.965621 19 (E)--O -0.602210 0.965621 20 (T1)--O -0.578725 1.048075 21 (T1)--O -0.578725 1.048075 22 (T1)--O -0.578725 1.048075 23 (T2)--O -0.539275 1.381243 24 (T2)--O -0.539275 1.381243 25 (T2)--O -0.539275 1.381243 26 (T2)--V -0.110158 1.504320 27 (T2)--V -0.110158 1.504320 28 (T2)--V -0.110158 1.504320 29 (A1)--V -0.101515 0.893383 30 (A1)--V -0.051165 2.726092 31 (E)--V -0.041316 0.829249 32 (E)--V -0.041316 0.829249 33 (T2)--V -0.038223 0.862990 34 (T2)--V -0.038223 0.862990 35 (T2)--V -0.038223 0.862990 36 (T2)--V 0.006350 1.143228 37 (T2)--V 0.006350 1.143228 38 (T2)--V 0.006350 1.143228 39 (T1)--V 0.025546 1.012237 40 (T1)--V 0.025546 1.012237 41 (T1)--V 0.025546 1.012237 42 (T2)--V 0.197181 1.952641 43 (T2)--V 0.197181 1.952641 44 (T2)--V 0.197181 1.952641 45 (E)--V 0.247577 1.735166 46 (E)--V 0.247577 1.735166 47 (A1)--V 0.296657 1.650221 48 (T2)--V 0.435799 1.925146 49 (T2)--V 0.435799 1.925146 50 (T2)--V 0.435799 1.925146 51 (T2)--V 0.467461 1.878368 52 (T2)--V 0.467461 1.878368 53 (T2)--V 0.467461 1.878368 54 (A1)--V 0.473989 1.859367 55 (E)--V 0.569769 1.891054 56 (E)--V 0.569769 1.891054 57 (T1)--V 0.576856 1.779320 58 (T1)--V 0.576856 1.779320 59 (T1)--V 0.576856 1.779320 60 (T2)--V 0.685456 2.264836 61 (T2)--V 0.685456 2.264836 62 (T2)--V 0.685456 2.264836 63 (T1)--V 0.697372 2.477580 64 (T1)--V 0.697372 2.477580 65 (T1)--V 0.697372 2.477580 66 (A1)--V 0.711065 2.552012 67 (T2)--V 0.716065 2.657662 68 (T2)--V 0.716065 2.657662 69 (T2)--V 0.716065 2.657662 70 (E)--V 0.741013 2.421965 71 (E)--V 0.741013 2.421965 72 (T2)--V 0.815990 2.752145 73 (T2)--V 0.815990 2.752145 74 (T2)--V 0.815990 2.752145 75 (T2)--V 1.095604 2.254440 76 (T2)--V 1.095604 2.254440 77 (T2)--V 1.095604 2.254440 78 (T1)--V 1.228238 2.454455 79 (T1)--V 1.228238 2.454455 80 (T1)--V 1.228238 2.454455 81 (A1)--V 1.238412 2.315035 82 (E)--V 1.307128 2.553824 83 (E)--V 1.307128 2.553824 84 (T2)--V 1.505602 2.729076 85 (T2)--V 1.505602 2.729076 86 (T2)--V 1.505602 2.729076 87 (A1)--V 1.750870 3.727760 88 (T1)--V 1.852359 2.841538 89 (T1)--V 1.852359 2.841538 90 (T1)--V 1.852359 2.841538 91 (A2)--V 1.853337 2.835617 92 (E)--V 1.874342 3.113444 93 (E)--V 1.874342 3.113444 94 (T2)--V 1.880110 3.197330 95 (T2)--V 1.880110 3.197330 96 (T2)--V 1.880110 3.197330 97 (T1)--V 1.932706 3.277272 98 (T1)--V 1.932706 3.277272 99 (T1)--V 1.932706 3.277272 100 (T2)--V 1.965127 3.591005 101 (T2)--V 1.965127 3.591005 102 (T2)--V 1.965127 3.591005 103 (T1)--V 2.146673 3.208298 104 (T1)--V 2.146673 3.208298 105 (T1)--V 2.146673 3.208298 106 (T2)--V 2.190802 3.327539 107 (T2)--V 2.190802 3.327539 108 (T2)--V 2.190802 3.327539 109 (E)--V 2.193813 3.378773 110 (E)--V 2.193813 3.378773 111 (A1)--V 2.419747 3.507134 112 (T2)--V 2.475199 3.540565 113 (T2)--V 2.475199 3.540565 114 (T2)--V 2.475199 3.540565 115 (E)--V 2.611233 3.783764 116 (E)--V 2.611233 3.783764 117 (T1)--V 2.653541 3.780472 118 (T1)--V 2.653541 3.780472 119 (T1)--V 2.653541 3.780472 120 (T2)--V 2.673740 3.825178 121 (T2)--V 2.673740 3.825178 122 (T2)--V 2.673740 3.825178 123 (A1)--V 2.958031 5.191206 124 (T2)--V 3.006313 4.925479 125 (T2)--V 3.006313 4.925479 126 (T2)--V 3.006313 4.925479 127 (T2)--V 3.224525 5.072937 128 (T2)--V 3.224525 5.072937 129 (T2)--V 3.224525 5.072937 130 (E)--V 3.243224 5.075812 131 (E)--V 3.243224 5.075812 132 (T1)--V 3.251564 5.054952 133 (T1)--V 3.251564 5.054952 134 (T1)--V 3.251564 5.054952 135 (A1)--V 3.349781 10.516170 136 (A1)--V 4.262442 9.986882 137 (T2)--V 4.273337 10.004924 138 (T2)--V 4.273337 10.004924 139 (T2)--V 4.273337 10.004924 Total kinetic energy from orbitals= 4.978514758380D+02 Exact polarizability: 60.542 0.000 60.542 0.000 0.000 60.542 Approx polarizability: 83.320 0.000 83.320 0.000 0.000 83.320 ******************************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: yh17_p_freq 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 C 1 S Cor( 1S) 1.99942 -10.25533 2 C 1 S Val( 2S) 1.20604 -0.52902 3 C 1 S Ryd( 3S) 0.00141 1.00830 4 C 1 S Ryd( 4S) 0.00001 4.10814 5 C 1 px Val( 2p) 1.28194 -0.31704 6 C 1 px Ryd( 3p) 0.00146 0.49000 7 C 1 py Val( 2p) 1.28194 -0.31704 8 C 1 py Ryd( 3p) 0.00146 0.49000 9 C 1 pz Val( 2p) 1.28194 -0.31704 10 C 1 pz Ryd( 3p) 0.00146 0.49000 11 C 1 dxy Ryd( 3d) 0.00094 2.23925 12 C 1 dxz Ryd( 3d) 0.00094 2.23925 13 C 1 dyz Ryd( 3d) 0.00094 2.23925 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75456 15 C 1 dz2 Ryd( 3d) 0.00010 1.75456 16 H 2 S Val( 1S) 0.70112 -0.07625 17 H 2 S Ryd( 2S) 0.00056 0.49628 18 H 2 px Ryd( 2p) 0.00017 2.37132 19 H 2 py Ryd( 2p) 0.00017 2.37132 20 H 2 pz Ryd( 2p) 0.00014 2.35298 21 H 3 S Val( 1S) 0.70112 -0.07625 22 H 3 S Ryd( 2S) 0.00056 0.49628 23 H 3 px Ryd( 2p) 0.00014 2.35298 24 H 3 py Ryd( 2p) 0.00017 2.37132 25 H 3 pz Ryd( 2p) 0.00017 2.37132 26 H 4 S Val( 1S) 0.70112 -0.07625 27 H 4 S Ryd( 2S) 0.00056 0.49628 28 H 4 px Ryd( 2p) 0.00017 2.37132 29 H 4 py Ryd( 2p) 0.00014 2.35298 30 H 4 pz Ryd( 2p) 0.00017 2.37132 31 C 5 S Cor( 1S) 1.99942 -10.25533 32 C 5 S Val( 2S) 1.20604 -0.52902 33 C 5 S Ryd( 3S) 0.00141 1.00830 34 C 5 S Ryd( 4S) 0.00001 4.10814 35 C 5 px Val( 2p) 1.28194 -0.31704 36 C 5 px Ryd( 3p) 0.00146 0.49000 37 C 5 py Val( 2p) 1.28194 -0.31704 38 C 5 py Ryd( 3p) 0.00146 0.49000 39 C 5 pz Val( 2p) 1.28194 -0.31704 40 C 5 pz Ryd( 3p) 0.00146 0.49000 41 C 5 dxy Ryd( 3d) 0.00094 2.23925 42 C 5 dxz Ryd( 3d) 0.00094 2.23925 43 C 5 dyz Ryd( 3d) 0.00094 2.23925 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75456 45 C 5 dz2 Ryd( 3d) 0.00010 1.75456 46 H 6 S Val( 1S) 0.70112 -0.07625 47 H 6 S Ryd( 2S) 0.00056 0.49628 48 H 6 px Ryd( 2p) 0.00017 2.37132 49 H 6 py Ryd( 2p) 0.00014 2.35298 50 H 6 pz Ryd( 2p) 0.00017 2.37132 51 H 7 S Val( 1S) 0.70112 -0.07625 52 H 7 S Ryd( 2S) 0.00056 0.49628 53 H 7 px Ryd( 2p) 0.00017 2.37132 54 H 7 py Ryd( 2p) 0.00017 2.37132 55 H 7 pz Ryd( 2p) 0.00014 2.35298 56 H 8 S Val( 1S) 0.70112 -0.07625 57 H 8 S Ryd( 2S) 0.00056 0.49628 58 H 8 px Ryd( 2p) 0.00014 2.35298 59 H 8 py Ryd( 2p) 0.00017 2.37132 60 H 8 pz Ryd( 2p) 0.00017 2.37132 61 C 9 S Cor( 1S) 1.99942 -10.25533 62 C 9 S Val( 2S) 1.20604 -0.52902 63 C 9 S Ryd( 3S) 0.00141 1.00830 64 C 9 S Ryd( 4S) 0.00001 4.10814 65 C 9 px Val( 2p) 1.28194 -0.31704 66 C 9 px Ryd( 3p) 0.00146 0.49000 67 C 9 py Val( 2p) 1.28194 -0.31704 68 C 9 py Ryd( 3p) 0.00146 0.49000 69 C 9 pz Val( 2p) 1.28194 -0.31704 70 C 9 pz Ryd( 3p) 0.00146 0.49000 71 C 9 dxy Ryd( 3d) 0.00094 2.23925 72 C 9 dxz Ryd( 3d) 0.00094 2.23925 73 C 9 dyz Ryd( 3d) 0.00094 2.23925 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75456 75 C 9 dz2 Ryd( 3d) 0.00010 1.75456 76 H 10 S Val( 1S) 0.70112 -0.07625 77 H 10 S Ryd( 2S) 0.00056 0.49628 78 H 10 px Ryd( 2p) 0.00014 2.35298 79 H 10 py Ryd( 2p) 0.00017 2.37132 80 H 10 pz Ryd( 2p) 0.00017 2.37132 81 H 11 S Val( 1S) 0.70112 -0.07625 82 H 11 S Ryd( 2S) 0.00056 0.49628 83 H 11 px Ryd( 2p) 0.00017 2.37132 84 H 11 py Ryd( 2p) 0.00014 2.35298 85 H 11 pz Ryd( 2p) 0.00017 2.37132 86 H 12 S Val( 1S) 0.70112 -0.07625 87 H 12 S Ryd( 2S) 0.00056 0.49628 88 H 12 px Ryd( 2p) 0.00017 2.37132 89 H 12 py Ryd( 2p) 0.00017 2.37132 90 H 12 pz Ryd( 2p) 0.00014 2.35298 91 C 13 S Cor( 1S) 1.99942 -10.25533 92 C 13 S Val( 2S) 1.20604 -0.52902 93 C 13 S Ryd( 3S) 0.00141 1.00830 94 C 13 S Ryd( 4S) 0.00001 4.10814 95 C 13 px Val( 2p) 1.28194 -0.31704 96 C 13 px Ryd( 3p) 0.00146 0.49000 97 C 13 py Val( 2p) 1.28194 -0.31704 98 C 13 py Ryd( 3p) 0.00146 0.49000 99 C 13 pz Val( 2p) 1.28194 -0.31704 100 C 13 pz Ryd( 3p) 0.00146 0.49000 101 C 13 dxy Ryd( 3d) 0.00094 2.23925 102 C 13 dxz Ryd( 3d) 0.00094 2.23925 103 C 13 dyz Ryd( 3d) 0.00094 2.23925 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75456 105 C 13 dz2 Ryd( 3d) 0.00010 1.75456 106 H 14 S Val( 1S) 0.70112 -0.07625 107 H 14 S Ryd( 2S) 0.00056 0.49628 108 H 14 px Ryd( 2p) 0.00014 2.35298 109 H 14 py Ryd( 2p) 0.00017 2.37132 110 H 14 pz Ryd( 2p) 0.00017 2.37132 111 H 15 S Val( 1S) 0.70112 -0.07625 112 H 15 S Ryd( 2S) 0.00056 0.49628 113 H 15 px Ryd( 2p) 0.00017 2.37132 114 H 15 py Ryd( 2p) 0.00014 2.35298 115 H 15 pz Ryd( 2p) 0.00017 2.37132 116 H 16 S Val( 1S) 0.70112 -0.07625 117 H 16 S Ryd( 2S) 0.00056 0.49628 118 H 16 px Ryd( 2p) 0.00017 2.37132 119 H 16 py Ryd( 2p) 0.00017 2.37132 120 H 16 pz Ryd( 2p) 0.00014 2.35298 121 P 17 S Cor( 1S) 2.00000 -76.49192 122 P 17 S Cor( 2S) 1.99865 -7.46635 123 P 17 S Val( 3S) 1.03717 -0.56902 124 P 17 S Ryd( 4S) 0.00204 0.50106 125 P 17 S Ryd( 5S) 0.00000 3.25248 126 P 17 px Cor( 2p) 1.99983 -4.96019 127 P 17 px Val( 3p) 0.75057 -0.24755 128 P 17 px Ryd( 4p) 0.00056 0.22886 129 P 17 py Cor( 2p) 1.99983 -4.96019 130 P 17 py Val( 3p) 0.75057 -0.24755 131 P 17 py Ryd( 4p) 0.00056 0.22886 132 P 17 pz Cor( 2p) 1.99983 -4.96019 133 P 17 pz Val( 3p) 0.75057 -0.24755 134 P 17 pz Ryd( 4p) 0.00056 0.22886 135 P 17 dxy Ryd( 3d) 0.01133 0.87815 136 P 17 dxz Ryd( 3d) 0.01133 0.87815 137 P 17 dyz Ryd( 3d) 0.01133 0.87815 138 P 17 dx2y2 Ryd( 3d) 0.00448 0.65123 139 P 17 dz2 Ryd( 3d) 0.00448 0.65123 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.06010 1.99942 5.05187 0.00882 7.06010 H 2 0.29784 0.00000 0.70112 0.00104 0.70216 H 3 0.29784 0.00000 0.70112 0.00104 0.70216 H 4 0.29784 0.00000 0.70112 0.00104 0.70216 C 5 -1.06010 1.99942 5.05187 0.00882 7.06010 H 6 0.29784 0.00000 0.70112 0.00104 0.70216 H 7 0.29784 0.00000 0.70112 0.00104 0.70216 H 8 0.29784 0.00000 0.70112 0.00104 0.70216 C 9 -1.06010 1.99942 5.05187 0.00882 7.06010 H 10 0.29784 0.00000 0.70112 0.00104 0.70216 H 11 0.29784 0.00000 0.70112 0.00104 0.70216 H 12 0.29784 0.00000 0.70112 0.00104 0.70216 C 13 -1.06010 1.99942 5.05187 0.00882 7.06010 H 14 0.29784 0.00000 0.70112 0.00104 0.70216 H 15 0.29784 0.00000 0.70112 0.00104 0.70216 H 16 0.29784 0.00000 0.70112 0.00104 0.70216 P 17 1.66633 9.99814 3.28888 0.04665 13.33367 ======================================================================= * Total * 1.00000 17.99581 31.90974 0.09445 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90974 ( 99.7179% of 32) Natural Minimal Basis 49.90555 ( 99.8111% of 50) Natural Rydberg Basis 0.09445 ( 0.1889% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72329 0.27671 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 17 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72749 ( 99.148% of 32) ================== ============================ Total Lewis 49.72329 ( 99.447% of 50) ----------------------------------------------------- Valence non-Lewis 0.22643 ( 0.453% of 50) Rydberg non-Lewis 0.05028 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27671 ( 0.553% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98386) BD ( 1) C 1 - H 2 ( 64.79%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.5006 0.0117 -0.4992 0.0144 0.0100 -0.0122 -0.0122 0.0000 0.0059 ( 35.21%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 2. (1.98386) BD ( 1) C 1 - H 3 ( 64.79%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 0.0100 0.0051 -0.0029 ( 35.21%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 3. (1.98386) BD ( 1) C 1 - H 4 ( 64.79%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0100 -0.0122 -0.0051 -0.0029 ( 35.21%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.56%) 0.7718* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0092 -0.4988 0.0092 -0.4988 0.0092 0.0168 0.0168 0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 0.0533 0.0000 0.0000 5. (1.98386) BD ( 1) C 5 - H 6 ( 64.79%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0100 0.0122 -0.0051 -0.0029 ( 35.21%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 6. (1.98386) BD ( 1) C 5 - H 7 ( 64.79%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0100 0.0122 0.0122 0.0000 0.0059 ( 35.21%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 7. (1.98386) BD ( 1) C 5 - H 8 ( 64.79%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 -0.0100 0.0051 -0.0029 ( 35.21%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 0.0139 -0.0139 8. (1.98030) BD ( 1) C 5 - P 17 ( 59.56%) 0.7718* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0092 0.4988 -0.0092 -0.4988 0.0092 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 -0.0533 0.0000 0.0000 9. (1.98386) BD ( 1) C 9 - H 10 ( 64.79%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4992 0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 0.0100 0.0051 -0.0029 ( 35.21%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 10. (1.98386) BD ( 1) C 9 - H 11 ( 64.79%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0100 -0.0122 -0.0051 -0.0029 ( 35.21%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 11. (1.98386) BD ( 1) C 9 - H 12 ( 64.79%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5006 0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0100 0.0122 -0.0122 0.0000 0.0059 ( 35.21%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 12. (1.98030) BD ( 1) C 9 - P 17 ( 59.56%) 0.7718* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.4988 0.0092 0.4988 -0.0092 0.4988 -0.0092 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 0.0533 0.0000 0.0000 13. (1.98386) BD ( 1) C 13 - H 14 ( 64.79%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4992 -0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 -0.0100 0.0051 -0.0029 ( 35.21%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 14. (1.98386) BD ( 1) C 13 - H 15 ( 64.79%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0100 0.0122 -0.0051 -0.0029 ( 35.21%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 15. (1.98386) BD ( 1) C 13 - H 16 ( 64.79%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5006 -0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0100 -0.0122 0.0122 0.0000 0.0059 ( 35.21%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 16. (1.98030) BD ( 1) C 13 - P 17 ( 59.56%) 0.7718* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4988 -0.0092 -0.4988 0.0092 0.4988 -0.0092 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 -0.0533 0.0000 0.0000 17. (1.99942) CR ( 1) C 1 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 18. (1.99942) CR ( 1) C 5 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 19. (1.99942) CR ( 1) C 9 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 20. (1.99942) CR ( 1) C 13 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 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 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 23. (1.99983) CR ( 3) P 17 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 24. (1.99983) CR ( 4) P 17 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 25. (1.99983) CR ( 5) P 17 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 26. (0.00114) RY*( 1) C 1 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3467 0.0106 0.3467 0.0106 0.3467 0.0960 0.0960 0.0960 0.0000 0.0000 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 -0.1752 0.1435 0.0021 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2041 -0.0994 -0.1047 0.0021 -0.1435 29. (0.00016) RY*( 4) C 1 s( 23.40%)p 2.42( 56.61%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 0.0164 -0.4341 0.0164 -0.4341 0.0164 -0.4341 0.2581 0.2581 0.2581 0.0000 0.0000 30. (0.00001) RY*( 5) C 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 31. (0.00001) RY*( 6) C 1 s( 5.73%)p 1.18( 6.75%)d15.27( 87.51%) 32. (0.00001) RY*( 7) C 1 s( 5.17%)p 1.30( 6.72%)d17.06( 88.12%) 33. (0.00001) RY*( 8) C 1 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.93%)d50.80( 98.07%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.76( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9761 -0.0988 -0.0988 -0.1667 37. (0.00007) RY*( 2) H 2 s( 4.55%)p20.96( 95.45%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9761 -0.1667 -0.0988 -0.0988 41. (0.00007) RY*( 2) H 3 s( 4.55%)p20.96( 95.45%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9761 -0.0988 -0.1667 -0.0988 45. (0.00007) RY*( 2) H 4 s( 4.55%)p20.96( 95.45%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3467 -0.0106 -0.3467 0.0106 0.3467 0.0960 -0.0960 -0.0960 0.0000 0.0000 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 -0.1752 -0.1435 -0.0021 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 0.0028 0.3807 0.0058 0.7817 0.2041 0.0994 0.1047 0.0021 -0.1435 51. (0.00016) RY*( 4) C 5 s( 23.40%)p 2.42( 56.61%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 -0.0164 0.4341 -0.0164 0.4341 0.0164 -0.4341 0.2581 -0.2581 -0.2581 0.0000 0.0000 52. (0.00001) RY*( 5) C 5 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 53. (0.00001) RY*( 6) C 5 s( 5.73%)p 1.18( 6.75%)d15.27( 87.51%) 54. (0.00001) RY*( 7) C 5 s( 5.17%)p 1.30( 6.72%)d17.06( 88.12%) 55. (0.00001) RY*( 8) C 5 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.93%)d50.80( 98.07%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.76( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9761 0.0988 0.1667 -0.0988 59. (0.00007) RY*( 2) H 6 s( 4.55%)p20.96( 95.45%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9761 0.0988 0.0988 -0.1667 63. (0.00007) RY*( 2) H 7 s( 4.55%)p20.96( 95.45%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 66. (0.00059) RY*( 1) H 8 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9761 0.1667 0.0988 -0.0988 67. (0.00007) RY*( 2) H 8 s( 4.55%)p20.96( 95.45%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0106 0.3467 -0.0106 -0.3467 -0.0106 -0.3467 -0.0960 -0.0960 0.0960 0.0000 0.0000 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 -0.0001 -0.0117 -0.0031 0.1783 0.1752 -0.1435 -0.0021 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4010 -0.0028 -0.3807 0.0058 0.7817 0.2041 -0.0994 0.1047 -0.0021 0.1435 73. (0.00016) RY*( 4) C 9 s( 23.40%)p 2.42( 56.61%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 0.0164 -0.4341 -0.0164 0.4341 -0.0164 0.4341 -0.2581 -0.2581 0.2581 0.0000 0.0000 74. (0.00001) RY*( 5) C 9 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 75. (0.00001) RY*( 6) C 9 s( 5.73%)p 1.18( 6.75%)d15.27( 87.51%) 76. (0.00001) RY*( 7) C 9 s( 5.17%)p 1.30( 6.72%)d17.06( 88.12%) 77. (0.00001) RY*( 8) C 9 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.93%)d50.80( 98.07%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.76( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9761 -0.1667 0.0988 0.0988 81. (0.00007) RY*( 2) H 10 s( 4.55%)p20.96( 95.45%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9761 -0.0988 0.1667 0.0988 85. (0.00007) RY*( 2) H 11 s( 4.55%)p20.96( 95.45%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9761 -0.0988 0.0988 0.1667 89. (0.00007) RY*( 2) H 12 s( 4.55%)p20.96( 95.45%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.15%)p 0.59( 36.09%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0106 -0.3467 0.0106 0.3467 -0.0106 -0.3467 -0.0960 0.0960 -0.0960 0.0000 0.0000 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 0.0001 0.0117 0.0031 0.1783 0.1752 0.1435 0.0021 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4010 0.0028 0.3807 0.0058 0.7817 0.2041 0.0994 -0.1047 -0.0021 0.1435 95. (0.00016) RY*( 4) C 13 s( 23.40%)p 2.42( 56.61%)d 0.85( 19.99%) 0.0000 0.0306 0.4805 0.0476 -0.0164 0.4341 0.0164 -0.4341 -0.0164 0.4341 -0.2581 0.2581 -0.2581 0.0000 0.0000 96. (0.00001) RY*( 5) C 13 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 97. (0.00001) RY*( 6) C 13 s( 5.73%)p 1.18( 6.75%)d15.27( 87.51%) 98. (0.00001) RY*( 7) C 13 s( 5.17%)p 1.30( 6.72%)d17.06( 88.12%) 99. (0.00001) RY*( 8) C 13 s( 4.77%)p 1.40( 6.68%)d18.58( 88.55%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.93%)d50.80( 98.07%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.76( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9761 0.1667 -0.0988 0.0988 103. (0.00007) RY*( 2) H 14 s( 4.55%)p20.96( 95.45%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9761 0.0988 -0.1667 0.0988 107. (0.00007) RY*( 2) H 15 s( 4.55%)p20.96( 95.45%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9761 0.0988 -0.0988 0.1667 111. (0.00007) RY*( 2) H 16 s( 4.55%)p20.96( 95.45%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00546) RY*( 1) P 17 s( 0.00%)p 1.00( 2.61%)d37.27( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1221 0.9869 0.0000 0.0000 0.0000 0.0000 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.61%)d37.27( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1221 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.61%)d37.27( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 117. (0.00448) RY*( 4) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 118. (0.00448) RY*( 5) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 119. (0.00204) RY*( 6) P 17 s(100.00%) 0.0000 0.0000 0.0017 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 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.1215 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1215 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0000 0.0000 0.1215 0.0000 0.0000 0.0000 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.21%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.5006 -0.0117 0.4992 -0.0144 -0.0100 0.0122 0.0122 0.0000 -0.0059 ( 64.79%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.21%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 -0.5006 -0.0117 -0.5006 -0.0117 0.0122 0.0122 -0.0100 -0.0051 0.0029 ( 64.79%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.21%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.4992 -0.0144 -0.5006 -0.0117 0.0122 -0.0100 0.0122 0.0051 0.0029 ( 64.79%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 127. (0.04344) BD*( 1) C 1 - P 17 ( 40.44%) 0.6359* C 1 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0092 0.4988 -0.0092 0.4988 -0.0092 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 0.0000 -0.4972 0.0007 -0.0533 -0.0533 -0.0533 0.0000 0.0000 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.21%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.4992 0.0144 -0.5006 -0.0117 0.0122 0.0100 -0.0122 0.0051 0.0029 ( 64.79%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0100 0.0139 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.21%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.5006 0.0117 0.4992 -0.0144 -0.0100 -0.0122 -0.0122 0.0000 -0.0059 ( 64.79%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0139 -0.0100 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.21%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 0.5006 0.0117 -0.5006 -0.0117 0.0122 -0.0122 0.0100 -0.0051 0.0029 ( 64.79%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 -0.0139 0.0139 131. (0.04344) BD*( 1) C 5 - P 17 ( 40.44%) 0.6359* C 5 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0092 -0.4988 0.0092 0.4988 -0.0092 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 -0.0533 0.0533 0.0533 0.0000 0.0000 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.21%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4992 -0.0144 0.5006 0.0117 0.5006 0.0117 -0.0122 -0.0122 -0.0100 -0.0051 0.0029 ( 64.79%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.21%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 -0.4992 0.0144 0.5006 0.0117 -0.0122 0.0100 0.0122 0.0051 0.0029 ( 64.79%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.21%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5006 -0.0117 0.5006 0.0117 -0.4992 0.0144 0.0100 -0.0122 0.0122 0.0000 -0.0059 ( 64.79%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 135. (0.04344) BD*( 1) C 9 - P 17 ( 40.44%) 0.6359* C 9 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 0.4988 -0.0092 -0.4988 0.0092 -0.4988 0.0092 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0000 0.4972 -0.0007 0.0533 0.0533 -0.0533 0.0000 0.0000 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.21%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4992 0.0144 -0.5006 -0.0117 0.5006 0.0117 -0.0122 0.0122 0.0100 -0.0051 0.0029 ( 64.79%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.21%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 0.4992 -0.0144 0.5006 0.0117 -0.0122 -0.0100 -0.0122 0.0051 0.0029 ( 64.79%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.21%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5006 0.0117 -0.5006 -0.0117 -0.4992 0.0144 0.0100 0.0122 -0.0122 0.0000 -0.0059 ( 64.79%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 139. (0.04344) BD*( 1) C 13 - P 17 ( 40.44%) 0.6359* C 13 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5021 -0.0171 0.0020 -0.4988 0.0092 0.4988 -0.0092 -0.4988 0.0092 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 0.0533 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 124.8 45.0 123.8 45.0 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 54.5 134.5 54.0 133.4 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 54.5 315.5 54.0 316.6 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.5 54.0 136.6 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 124.8 225.0 123.8 225.0 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.5 54.0 313.4 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 225.5 126.0 226.6 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 44.5 126.0 43.4 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 55.2 315.0 56.2 315.0 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 125.5 45.5 126.0 46.6 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 224.5 126.0 223.4 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 55.2 135.0 56.2 135.0 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.56 10.82 0.069 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.56 10.82 0.069 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.70 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98386 -0.69144 131(v) 2. BD ( 1) C 1 - H 3 1.98386 -0.69144 135(v) 3. BD ( 1) C 1 - H 4 1.98386 -0.69144 139(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78604 131(g),135(g),139(g),129(v) 132(v),137(v) 5. BD ( 1) C 5 - H 6 1.98386 -0.69144 135(v) 6. BD ( 1) C 5 - H 7 1.98386 -0.69144 127(v) 7. BD ( 1) C 5 - H 8 1.98386 -0.69144 139(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78604 127(g),135(g),139(g),124(v) 133(v),136(v) 9. BD ( 1) C 9 - H 10 1.98386 -0.69144 127(v) 10. BD ( 1) C 9 - H 11 1.98386 -0.69144 131(v) 11. BD ( 1) C 9 - H 12 1.98386 -0.69144 139(v) 12. BD ( 1) C 9 - P 17 1.98030 -0.78604 127(g),131(g),139(g),125(v) 128(v),138(v) 13. BD ( 1) C 13 - H 14 1.98386 -0.69144 131(v) 14. BD ( 1) C 13 - H 15 1.98386 -0.69144 127(v) 15. BD ( 1) C 13 - H 16 1.98386 -0.69144 135(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78604 127(g),131(g),135(g),126(v) 130(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25531 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25531 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25531 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25531 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49191 22. CR ( 2) P 17 1.99865 -7.46610 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96020 24. CR ( 4) P 17 1.99983 -4.96020 25. CR ( 5) P 17 1.99983 -4.96020 26. RY*( 1) C 1 0.00114 0.96552 27. RY*( 2) C 1 0.00094 0.65371 28. RY*( 3) C 1 0.00094 0.65371 29. RY*( 4) C 1 0.00016 0.83853 30. RY*( 5) C 1 0.00001 4.05529 31. RY*( 6) C 1 0.00001 2.03294 32. RY*( 7) C 1 0.00001 2.04842 33. RY*( 8) C 1 0.00001 2.05960 34. RY*( 9) C 1 0.00001 1.74770 35. RY*( 10) C 1 0.00001 1.74766 36. RY*( 1) H 2 0.00059 0.56834 37. RY*( 2) H 2 0.00007 2.06292 38. RY*( 3) H 2 0.00005 2.14034 39. RY*( 4) H 2 0.00000 2.81557 40. RY*( 1) H 3 0.00059 0.56834 41. RY*( 2) H 3 0.00007 2.06292 42. RY*( 3) H 3 0.00005 2.14034 43. RY*( 4) H 3 0.00000 2.81557 44. RY*( 1) H 4 0.00059 0.56834 45. RY*( 2) H 4 0.00007 2.06292 46. RY*( 3) H 4 0.00005 2.14034 47. RY*( 4) H 4 0.00000 2.81557 48. RY*( 1) C 5 0.00114 0.96552 49. RY*( 2) C 5 0.00094 0.65371 50. RY*( 3) C 5 0.00094 0.65371 51. RY*( 4) C 5 0.00016 0.83853 52. RY*( 5) C 5 0.00001 4.05529 53. RY*( 6) C 5 0.00001 2.03294 54. RY*( 7) C 5 0.00001 2.04842 55. RY*( 8) C 5 0.00001 2.05960 56. RY*( 9) C 5 0.00001 1.74770 57. RY*( 10) C 5 0.00001 1.74766 58. RY*( 1) H 6 0.00059 0.56834 59. RY*( 2) H 6 0.00007 2.06292 60. RY*( 3) H 6 0.00005 2.14034 61. RY*( 4) H 6 0.00000 2.81557 62. RY*( 1) H 7 0.00059 0.56834 63. RY*( 2) H 7 0.00007 2.06292 64. RY*( 3) H 7 0.00005 2.14034 65. RY*( 4) H 7 0.00000 2.81557 66. RY*( 1) H 8 0.00059 0.56834 67. RY*( 2) H 8 0.00007 2.06292 68. RY*( 3) H 8 0.00005 2.14034 69. RY*( 4) H 8 0.00000 2.81557 70. RY*( 1) C 9 0.00114 0.96552 71. RY*( 2) C 9 0.00094 0.65371 72. RY*( 3) C 9 0.00094 0.65371 73. RY*( 4) C 9 0.00016 0.83853 74. RY*( 5) C 9 0.00001 4.05529 75. RY*( 6) C 9 0.00001 2.03294 76. RY*( 7) C 9 0.00001 2.04842 77. RY*( 8) C 9 0.00001 2.05960 78. RY*( 9) C 9 0.00001 1.74770 79. RY*( 10) C 9 0.00001 1.74766 80. RY*( 1) H 10 0.00059 0.56834 81. RY*( 2) H 10 0.00007 2.06292 82. RY*( 3) H 10 0.00005 2.14034 83. RY*( 4) H 10 0.00000 2.81557 84. RY*( 1) H 11 0.00059 0.56834 85. RY*( 2) H 11 0.00007 2.06292 86. RY*( 3) H 11 0.00005 2.14034 87. RY*( 4) H 11 0.00000 2.81557 88. RY*( 1) H 12 0.00059 0.56834 89. RY*( 2) H 12 0.00007 2.06292 90. RY*( 3) H 12 0.00005 2.14034 91. RY*( 4) H 12 0.00000 2.81557 92. RY*( 1) C 13 0.00114 0.96552 93. RY*( 2) C 13 0.00094 0.65371 94. RY*( 3) C 13 0.00094 0.65371 95. RY*( 4) C 13 0.00016 0.83853 96. RY*( 5) C 13 0.00001 4.05529 97. RY*( 6) C 13 0.00001 2.03294 98. RY*( 7) C 13 0.00001 2.04842 99. RY*( 8) C 13 0.00001 2.05960 100. RY*( 9) C 13 0.00001 1.74770 101. RY*( 10) C 13 0.00001 1.74766 102. RY*( 1) H 14 0.00059 0.56834 103. RY*( 2) H 14 0.00007 2.06292 104. RY*( 3) H 14 0.00005 2.14034 105. RY*( 4) H 14 0.00000 2.81557 106. RY*( 1) H 15 0.00059 0.56834 107. RY*( 2) H 15 0.00007 2.06292 108. RY*( 3) H 15 0.00005 2.14034 109. RY*( 4) H 15 0.00000 2.81557 110. RY*( 1) H 16 0.00059 0.56834 111. RY*( 2) H 16 0.00007 2.06292 112. RY*( 3) H 16 0.00005 2.14034 113. RY*( 4) H 16 0.00000 2.81557 114. RY*( 1) P 17 0.00546 0.85483 115. RY*( 2) P 17 0.00546 0.85483 116. RY*( 3) P 17 0.00546 0.85483 117. RY*( 4) P 17 0.00448 0.65123 118. RY*( 5) P 17 0.00448 0.65123 119. RY*( 6) P 17 0.00204 0.50079 120. RY*( 7) P 17 0.00048 0.22987 121. RY*( 8) P 17 0.00048 0.22987 122. RY*( 9) P 17 0.00048 0.22987 123. RY*( 10) P 17 0.00000 3.25248 124. BD*( 1) C 1 - H 2 0.00439 0.27756 125. BD*( 1) C 1 - H 3 0.00439 0.27756 126. BD*( 1) C 1 - H 4 0.00439 0.27756 127. BD*( 1) C 1 - P 17 0.04344 0.03206 128. BD*( 1) C 5 - H 6 0.00439 0.27756 129. BD*( 1) C 5 - H 7 0.00439 0.27756 130. BD*( 1) C 5 - H 8 0.00439 0.27756 131. BD*( 1) C 5 - P 17 0.04344 0.03206 132. BD*( 1) C 9 - H 10 0.00439 0.27756 133. BD*( 1) C 9 - H 11 0.00439 0.27756 134. BD*( 1) C 9 - H 12 0.00439 0.27756 135. BD*( 1) C 9 - P 17 0.04344 0.03206 136. BD*( 1) C 13 - H 14 0.00439 0.27756 137. BD*( 1) C 13 - H 15 0.00439 0.27756 138. BD*( 1) C 13 - H 16 0.00439 0.27756 139. BD*( 1) C 13 - P 17 0.04344 0.03206 ------------------------------- Total Lewis 49.72329 ( 99.4466%) Valence non-Lewis 0.22643 ( 0.4529%) Rydberg non-Lewis 0.05028 ( 0.1006%) ------------------------------- 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 --- -0.0037 -0.0034 -0.0014 51.3389 51.3389 51.3389 Low frequencies --- 186.8906 211.6326 211.6326 Diagonal vibrational polarizability: 3.5424949 3.5424949 3.5424949 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 -- 186.8906 211.5705 211.5705 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0207 0.0270 0.0270 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.02 2 1 -0.20 0.20 0.00 -0.29 0.29 -0.01 -0.09 0.09 0.04 3 1 0.00 -0.20 0.20 -0.01 -0.26 0.26 -0.02 -0.10 0.11 4 1 0.20 0.00 -0.20 0.27 0.02 -0.28 0.07 -0.01 -0.07 5 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.02 6 1 -0.20 0.00 -0.20 0.27 0.02 0.27 0.06 -0.01 0.06 7 1 0.20 -0.20 0.00 -0.28 0.29 0.01 -0.09 0.09 -0.04 8 1 0.00 0.20 0.20 -0.01 -0.26 -0.26 -0.02 -0.10 -0.10 9 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.01 0.01 0.01 10 1 0.00 0.20 -0.20 0.01 0.07 -0.07 0.02 -0.27 0.28 11 1 0.20 0.00 0.20 0.10 -0.02 0.10 -0.26 0.01 -0.26 12 1 -0.20 -0.20 0.00 -0.09 -0.09 0.04 0.29 0.29 0.01 13 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.01 0.01 -0.01 14 1 0.00 -0.20 -0.20 0.01 0.07 0.07 0.02 -0.27 -0.27 15 1 -0.20 0.00 0.20 0.10 -0.02 -0.10 -0.26 0.01 0.26 16 1 0.20 0.20 0.00 -0.09 -0.09 -0.04 0.28 0.28 -0.01 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 T1 E E Frequencies -- 211.5705 226.8497 226.8497 Red. masses -- 1.0255 2.3532 2.3532 Frc consts -- 0.0270 0.0713 0.0713 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.07 -0.07 0.14 -0.12 0.12 0.00 2 1 0.18 -0.18 0.00 0.00 0.00 0.29 -0.17 0.17 0.00 3 1 -0.03 0.21 -0.21 -0.15 -0.15 0.15 -0.25 0.09 -0.09 4 1 -0.21 0.03 0.21 -0.15 -0.15 0.15 -0.09 0.25 0.09 5 6 0.01 -0.01 0.00 0.07 0.07 0.14 0.12 -0.12 0.00 6 1 0.22 -0.03 0.21 0.15 0.15 0.15 0.09 -0.25 0.09 7 1 -0.19 0.19 0.00 0.00 0.00 0.29 0.17 -0.17 0.00 8 1 0.03 -0.22 -0.21 0.15 0.15 0.15 0.25 -0.09 -0.09 9 6 0.01 0.01 0.00 -0.07 0.07 -0.14 -0.12 -0.12 0.00 10 1 0.03 0.21 -0.21 -0.15 0.15 -0.15 -0.25 -0.09 0.09 11 1 0.21 0.03 0.21 -0.15 0.15 -0.15 -0.09 -0.25 -0.09 12 1 -0.18 -0.18 0.00 0.00 0.00 -0.29 -0.17 -0.17 0.00 13 6 -0.01 -0.01 0.00 0.07 -0.07 -0.14 0.12 0.12 0.00 14 1 -0.03 -0.22 -0.21 0.15 -0.15 -0.15 0.25 0.09 0.09 15 1 -0.22 -0.03 0.21 0.15 -0.15 -0.15 0.09 0.25 -0.09 16 1 0.19 0.19 0.00 0.00 0.00 -0.29 0.17 0.17 0.00 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 270.0247 270.0247 270.0247 Red. masses -- 2.4733 2.4733 2.4733 Frc consts -- 0.1063 0.1063 0.1063 IR Inten -- 1.7989 1.7989 1.7989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.10 0.05 -0.04 -0.02 -0.14 -0.10 0.11 0.01 2 1 -0.01 -0.01 0.24 -0.11 -0.09 -0.28 -0.18 0.19 0.02 3 1 -0.19 -0.20 0.06 0.03 0.05 -0.15 -0.32 0.04 -0.13 4 1 -0.20 -0.19 0.06 0.04 0.06 -0.14 -0.05 0.31 0.15 5 6 0.10 0.10 0.06 -0.04 -0.03 0.14 -0.10 0.11 -0.01 6 1 0.20 0.19 0.06 0.03 0.05 0.13 -0.05 0.31 -0.15 7 1 0.00 0.00 0.26 -0.11 -0.09 0.27 -0.18 0.19 -0.01 8 1 0.20 0.20 0.06 0.02 0.04 0.15 -0.31 0.04 0.13 9 6 0.10 -0.09 0.05 0.10 0.11 -0.01 0.03 -0.04 -0.14 10 1 0.20 -0.20 0.06 0.30 0.05 -0.15 -0.06 0.04 -0.13 11 1 0.20 -0.18 0.06 0.04 0.32 0.13 -0.04 0.02 -0.15 12 1 0.01 0.00 0.25 0.19 0.18 -0.02 0.09 -0.11 -0.27 13 6 -0.09 0.10 0.05 0.11 0.10 0.01 0.03 -0.04 0.14 14 1 -0.18 0.20 0.06 0.32 0.04 0.14 -0.06 0.04 0.14 15 1 -0.20 0.20 0.06 0.05 0.31 -0.13 -0.04 0.02 0.15 16 1 0.00 0.01 0.25 0.19 0.18 0.01 0.09 -0.11 0.27 17 15 0.00 0.00 -0.13 -0.09 -0.10 0.00 0.10 -0.09 0.00 10 11 12 A1 T2 T2 Frequencies -- 613.8121 759.8621 759.8621 Red. masses -- 3.8965 3.6152 3.6152 Frc consts -- 0.8650 1.2298 1.2298 IR Inten -- 0.0000 4.3972 4.3972 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 -0.03 -0.02 0.04 0.19 0.17 0.18 2 1 0.14 0.14 0.14 -0.15 -0.15 -0.22 0.16 0.20 0.17 3 1 0.14 0.14 0.14 0.11 0.13 0.02 0.14 0.16 0.14 4 1 0.14 0.14 0.14 0.12 0.10 0.00 0.21 0.23 0.23 5 6 -0.15 -0.15 0.15 0.18 0.19 -0.16 0.06 0.04 -0.10 6 1 -0.14 -0.14 0.14 0.13 0.13 -0.17 0.21 0.21 -0.12 7 1 -0.14 -0.14 0.14 0.23 0.23 -0.25 -0.08 -0.05 0.13 8 1 -0.14 -0.14 0.14 0.14 0.13 -0.18 0.11 0.16 -0.04 9 6 0.15 -0.15 -0.15 0.09 -0.13 -0.07 -0.13 0.07 0.09 10 1 0.14 -0.14 -0.14 0.13 -0.06 -0.18 0.08 -0.01 -0.04 11 1 0.14 -0.14 -0.14 -0.04 0.08 0.00 -0.14 0.22 0.22 12 1 0.14 -0.14 -0.14 0.23 -0.16 -0.24 -0.09 0.19 0.16 13 6 -0.15 0.15 -0.15 -0.12 0.08 -0.06 0.00 -0.06 -0.01 14 1 -0.14 0.14 -0.14 0.09 -0.06 0.01 0.11 -0.02 0.14 15 1 -0.14 0.14 -0.14 -0.05 0.11 -0.16 -0.13 0.19 -0.12 16 1 -0.14 0.14 -0.14 -0.15 0.22 -0.23 0.16 -0.05 0.14 17 15 0.00 0.00 0.00 -0.08 -0.07 0.15 -0.07 -0.13 -0.09 13 14 15 T2 T1 T1 Frequencies -- 759.8621 830.7446 830.7446 Red. masses -- 3.6152 1.1719 1.1719 Frc consts -- 1.2298 0.4765 0.4765 IR Inten -- 4.3972 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 0.05 0.04 0.00 -0.05 0.01 -0.04 0.04 2 1 0.12 -0.01 0.05 0.13 0.22 0.27 -0.19 -0.08 -0.21 3 1 0.22 0.13 0.20 -0.24 -0.22 -0.09 -0.03 0.08 -0.12 4 1 -0.04 -0.13 -0.11 -0.13 -0.03 0.09 0.19 0.24 0.12 5 6 -0.03 0.04 -0.02 0.04 0.01 0.05 0.00 -0.04 -0.04 6 1 -0.05 -0.14 0.14 -0.13 -0.03 -0.09 0.19 0.24 -0.12 7 1 0.04 -0.09 0.04 0.13 0.22 -0.27 -0.19 -0.08 0.21 8 1 0.22 0.13 -0.17 -0.24 -0.22 0.09 -0.03 0.08 0.12 9 6 0.11 -0.12 -0.16 -0.04 -0.01 -0.04 -0.01 0.04 -0.05 10 1 0.24 -0.24 -0.17 0.24 -0.19 -0.12 0.03 -0.13 0.09 11 1 0.20 -0.17 -0.11 0.08 0.03 0.12 0.22 -0.24 -0.09 12 1 0.04 -0.02 0.02 -0.08 0.19 0.21 -0.22 0.13 0.27 13 6 0.15 -0.17 0.19 -0.04 0.00 0.04 0.00 0.04 0.05 14 1 0.25 -0.24 0.21 0.24 -0.19 0.12 0.03 -0.13 -0.10 15 1 0.21 -0.17 0.14 0.08 0.03 -0.12 0.22 -0.24 0.09 16 1 0.12 -0.10 0.08 -0.08 0.19 -0.21 -0.22 0.13 -0.27 17 15 -0.15 0.10 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 830.7446 977.0793 977.0793 Red. masses -- 1.1719 1.2964 1.2964 Frc consts -- 0.4765 0.7292 0.7292 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 -0.06 0.06 0.00 0.03 0.03 -0.07 2 1 -0.11 0.11 0.00 0.10 -0.10 0.00 0.19 0.19 0.26 3 1 -0.24 -0.11 -0.21 0.23 0.11 0.22 -0.13 -0.18 -0.01 4 1 0.11 0.24 0.21 -0.11 -0.23 -0.22 -0.18 -0.13 -0.01 5 6 -0.04 0.04 0.00 0.06 -0.06 0.00 -0.03 -0.03 -0.07 6 1 -0.11 -0.24 0.21 0.11 0.23 -0.22 0.18 0.13 -0.01 7 1 0.11 -0.11 0.00 -0.10 0.10 0.00 -0.19 -0.19 0.26 8 1 0.24 0.11 -0.21 -0.23 -0.11 0.22 0.13 0.18 -0.01 9 6 -0.04 -0.04 0.00 -0.06 -0.06 0.00 0.03 -0.03 0.07 10 1 0.24 -0.10 -0.21 0.23 -0.11 -0.22 -0.13 0.18 0.01 11 1 -0.11 0.24 0.21 -0.11 0.23 0.22 -0.18 0.13 0.01 12 1 0.11 0.11 0.00 0.10 0.10 0.00 0.19 -0.19 -0.26 13 6 0.04 0.04 0.00 0.06 0.06 0.00 -0.03 0.03 0.07 14 1 -0.24 0.11 -0.21 -0.23 0.11 -0.22 0.13 -0.18 0.01 15 1 0.10 -0.24 0.21 0.11 -0.23 0.22 0.18 -0.13 0.01 16 1 -0.11 -0.11 0.00 -0.10 -0.10 0.00 -0.19 0.19 -0.26 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1013.2337 1013.2337 1013.2337 Red. masses -- 1.5953 1.5953 1.5953 Frc consts -- 0.9650 0.9650 0.9650 IR Inten -- 77.6150 77.6150 77.6150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 -0.01 -0.03 -0.02 0.08 0.04 0.03 -0.02 2 1 0.16 -0.12 0.02 -0.17 -0.19 -0.25 0.13 0.14 0.18 3 1 0.25 0.11 0.27 0.17 0.23 0.02 -0.05 -0.09 0.02 4 1 -0.14 -0.28 -0.26 0.21 0.14 -0.01 -0.08 -0.03 0.04 5 6 -0.07 0.07 0.00 0.01 0.02 0.07 0.05 0.04 0.04 6 1 -0.12 -0.26 0.26 -0.20 -0.16 0.03 -0.13 -0.06 -0.04 7 1 0.14 -0.14 0.00 0.16 0.14 -0.21 0.16 0.18 -0.23 8 1 0.27 0.13 -0.27 -0.12 -0.19 0.00 -0.09 -0.14 -0.01 9 6 -0.04 0.04 -0.04 0.01 -0.03 0.08 0.08 0.07 0.01 10 1 0.05 -0.12 0.04 -0.11 0.19 -0.02 -0.28 0.15 0.26 11 1 0.13 -0.08 0.01 -0.21 0.17 0.04 0.10 -0.25 -0.27 12 1 -0.17 0.16 0.22 0.17 -0.14 -0.22 -0.11 -0.17 -0.04 13 6 -0.03 0.04 0.03 -0.03 0.02 0.08 0.07 0.07 0.01 14 1 0.04 -0.09 -0.04 0.18 -0.23 0.04 -0.25 0.11 -0.26 15 1 0.11 -0.06 -0.01 0.20 -0.12 -0.02 0.14 -0.28 0.27 16 1 -0.15 0.14 -0.20 -0.16 0.19 -0.24 -0.15 -0.13 -0.01 17 15 0.06 -0.07 0.01 0.01 0.00 -0.09 -0.07 -0.06 -0.01 22 23 24 T2 T2 T2 Frequencies -- 1364.5992 1364.5992 1364.5992 Red. masses -- 1.2025 1.2025 1.2025 Frc consts -- 1.3193 1.3193 1.3193 IR Inten -- 20.9495 20.9495 20.9495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.06 -0.06 -0.06 -0.03 -0.03 -0.04 2 1 0.03 0.00 0.04 0.15 0.16 0.37 0.09 0.09 0.20 3 1 0.03 0.01 0.03 0.37 0.17 0.15 0.21 0.07 0.10 4 1 0.02 0.04 0.00 0.17 0.37 0.15 0.08 0.21 0.10 5 6 -0.01 -0.01 0.01 -0.05 -0.05 0.05 0.04 0.04 -0.05 6 1 0.04 0.07 -0.02 0.15 0.31 -0.13 -0.11 -0.28 0.13 7 1 0.05 0.01 -0.06 0.13 0.14 -0.31 -0.12 -0.12 0.27 8 1 0.06 0.02 -0.04 0.31 0.15 -0.12 -0.28 -0.11 0.13 9 6 -0.06 0.06 0.05 0.01 -0.02 -0.01 0.03 -0.03 -0.04 10 1 0.35 -0.16 -0.15 -0.08 0.04 0.02 -0.22 0.08 0.11 11 1 0.16 -0.35 -0.14 -0.03 0.07 0.04 -0.08 0.22 0.10 12 1 0.15 -0.15 -0.36 -0.01 0.05 0.08 -0.10 0.09 0.21 13 6 -0.05 0.05 -0.05 0.00 -0.01 0.00 -0.04 0.04 -0.05 14 1 0.33 -0.15 0.13 -0.02 0.02 0.00 0.27 -0.10 0.13 15 1 0.15 -0.33 0.13 -0.01 0.02 -0.02 0.10 -0.27 0.13 16 1 0.14 -0.14 0.33 0.01 0.03 -0.02 0.12 -0.12 0.26 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A1 T1 T1 Frequencies -- 1386.5724 1456.7108 1456.7108 Red. masses -- 1.1857 1.0483 1.0483 Frc consts -- 1.3431 1.3107 1.3107 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.04 0.00 0.02 -0.02 -0.02 0.00 0.02 2 1 -0.11 -0.11 -0.24 0.10 -0.19 -0.12 0.17 -0.05 0.16 3 1 -0.24 -0.11 -0.11 -0.02 -0.24 0.23 -0.14 0.11 -0.22 4 1 -0.11 -0.24 -0.11 -0.04 0.14 0.14 0.27 -0.02 -0.28 5 6 -0.04 -0.04 0.04 0.00 0.02 0.02 -0.02 0.00 -0.02 6 1 0.11 0.24 -0.11 -0.04 0.14 -0.14 0.26 -0.02 0.28 7 1 0.11 0.11 -0.24 0.10 -0.19 0.12 0.17 -0.04 -0.16 8 1 0.24 0.11 -0.11 -0.02 -0.24 -0.23 -0.14 0.11 0.22 9 6 0.04 -0.04 -0.04 0.00 -0.02 0.02 0.02 0.00 0.02 10 1 -0.24 0.11 0.11 0.02 0.26 -0.28 0.14 0.03 -0.14 11 1 -0.11 0.24 0.11 -0.11 -0.14 -0.22 -0.24 0.02 -0.23 12 1 -0.11 0.11 0.24 0.05 0.17 0.16 -0.19 -0.10 0.12 13 6 -0.04 0.04 -0.04 0.00 -0.02 -0.02 0.02 0.00 -0.02 14 1 0.24 -0.11 0.11 0.02 0.26 0.28 0.14 0.04 0.14 15 1 0.11 -0.24 0.11 -0.11 -0.14 0.22 -0.24 0.02 0.22 16 1 0.11 -0.11 0.24 0.05 0.17 -0.16 -0.19 -0.10 -0.12 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 T1 E E Frequencies -- 1456.7108 1463.6695 1463.6695 Red. masses -- 1.0483 1.0423 1.0423 Frc consts -- 1.3107 1.3156 1.3156 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.02 0.02 0.00 -0.01 -0.01 0.02 2 1 -0.25 0.25 0.00 0.25 -0.25 0.00 0.07 0.07 0.17 3 1 0.14 0.18 -0.08 -0.15 -0.19 0.07 -0.08 0.19 -0.25 4 1 -0.18 -0.14 0.07 0.18 0.15 -0.07 0.19 -0.08 -0.25 5 6 -0.02 0.02 0.00 0.02 -0.02 0.00 0.01 0.01 0.02 6 1 0.19 0.14 0.08 -0.18 -0.15 -0.07 -0.19 0.08 -0.25 7 1 0.26 -0.26 0.00 -0.25 0.25 0.00 -0.07 -0.07 0.17 8 1 -0.14 -0.18 -0.07 0.15 0.19 0.07 0.08 -0.19 -0.25 9 6 -0.02 -0.02 0.00 -0.02 -0.02 0.00 -0.01 0.01 -0.02 10 1 -0.14 0.18 -0.08 -0.15 0.19 -0.07 -0.08 -0.19 0.25 11 1 0.18 -0.14 0.07 0.18 -0.15 0.07 0.19 0.08 0.25 12 1 0.25 0.25 0.00 0.25 0.25 0.00 0.07 -0.07 -0.17 13 6 0.02 0.02 0.00 0.02 0.02 0.00 0.01 -0.01 -0.02 14 1 0.14 -0.18 -0.07 0.15 -0.19 -0.07 0.08 0.19 0.25 15 1 -0.19 0.14 0.08 -0.18 0.15 0.07 -0.19 -0.08 0.25 16 1 -0.26 -0.26 0.00 -0.25 -0.25 0.00 -0.07 0.07 -0.17 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1481.8507 1481.8507 1481.8507 Red. masses -- 1.0407 1.0407 1.0407 Frc consts -- 1.3465 1.3465 1.3465 IR Inten -- 25.4904 25.4904 25.4904 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.01 0.00 -0.02 0.01 0.01 -0.02 2 1 -0.30 0.31 0.01 -0.07 -0.03 -0.12 -0.07 -0.07 -0.18 3 1 0.18 0.24 -0.09 0.09 -0.12 0.19 0.07 -0.18 0.24 4 1 -0.22 -0.19 0.07 -0.15 0.07 0.20 -0.18 0.07 0.24 5 6 0.02 -0.02 0.00 0.01 0.00 0.02 -0.01 -0.01 -0.02 6 1 -0.22 -0.19 -0.07 -0.13 0.06 -0.18 0.19 -0.08 0.26 7 1 -0.30 0.31 -0.01 -0.06 -0.02 0.10 0.08 0.08 -0.19 8 1 0.18 0.24 0.09 0.08 -0.10 -0.17 -0.08 0.19 0.26 9 6 0.00 -0.01 0.02 0.02 0.02 0.00 -0.01 0.01 -0.02 10 1 0.06 0.14 -0.19 0.18 -0.23 0.08 -0.09 -0.18 0.24 11 1 -0.11 -0.09 -0.18 -0.23 0.18 -0.08 0.20 0.07 0.25 12 1 -0.02 0.07 0.11 -0.31 -0.31 0.00 0.09 -0.06 -0.18 13 6 0.00 -0.01 -0.02 0.02 0.02 0.00 0.01 -0.01 -0.02 14 1 0.06 0.14 0.19 0.19 -0.21 -0.05 0.07 0.20 0.25 15 1 -0.11 -0.09 0.18 -0.25 0.17 0.11 -0.17 -0.09 0.24 16 1 -0.02 0.07 -0.11 -0.31 -0.30 -0.02 -0.06 0.09 -0.18 17 15 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 34 35 36 T2 T2 T2 Frequencies -- 3063.9659 3063.9659 3063.9659 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7140 5.7140 5.7140 IR Inten -- 4.8594 4.8594 4.8594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 0.02 0.02 2 1 0.16 0.16 -0.17 0.02 0.02 -0.02 -0.23 -0.23 0.24 3 1 -0.16 0.16 0.16 -0.02 0.02 0.02 0.24 -0.24 -0.24 4 1 0.16 -0.16 0.16 0.02 -0.02 0.02 -0.24 0.24 -0.24 5 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.02 -0.02 6 1 -0.17 0.17 0.17 -0.01 0.02 0.01 -0.23 0.24 0.23 7 1 -0.17 -0.17 -0.17 -0.01 -0.01 -0.01 -0.23 -0.23 -0.23 8 1 0.17 -0.17 0.17 0.01 -0.01 0.01 0.24 -0.23 0.23 9 6 0.02 -0.02 -0.02 -0.02 0.02 0.02 0.00 0.00 0.00 10 1 0.19 0.19 0.19 -0.22 -0.22 -0.22 0.00 0.00 0.00 11 1 -0.19 -0.19 0.19 0.22 0.22 -0.22 0.01 0.01 -0.01 12 1 -0.19 0.19 -0.19 0.21 -0.21 0.22 0.01 -0.01 0.01 13 6 -0.01 0.01 -0.01 -0.02 0.02 -0.02 0.00 0.00 0.00 14 1 -0.14 -0.14 0.14 -0.25 -0.25 0.25 0.00 0.00 0.00 15 1 0.14 0.14 0.14 0.25 0.25 0.25 0.00 0.01 0.00 16 1 0.15 -0.15 -0.15 0.25 -0.25 -0.25 0.00 0.00 0.00 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A1 E E Frequencies -- 3065.6862 3157.7289 3157.7289 Red. masses -- 1.0333 1.1059 1.1059 Frc consts -- 5.7219 6.4968 6.4968 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.03 0.03 0.00 0.02 0.02 -0.04 2 1 -0.17 -0.17 0.17 -0.01 0.01 0.00 -0.24 -0.24 0.23 3 1 0.17 -0.17 -0.17 0.20 -0.20 -0.21 -0.12 0.12 0.11 4 1 -0.17 0.17 -0.17 0.20 -0.20 0.21 0.12 -0.12 0.11 5 6 -0.01 -0.01 0.01 0.03 -0.03 0.00 -0.02 -0.02 -0.04 6 1 0.17 -0.17 -0.17 -0.20 0.20 0.21 -0.12 0.12 0.11 7 1 0.17 0.17 0.17 0.01 -0.01 0.00 0.24 0.24 0.23 8 1 -0.17 0.17 -0.17 -0.20 0.20 -0.21 0.12 -0.12 0.11 9 6 0.01 -0.01 -0.01 -0.03 -0.03 0.00 0.02 -0.02 0.04 10 1 0.17 0.17 0.17 0.20 0.20 0.21 -0.12 -0.12 -0.11 11 1 -0.17 -0.17 0.17 0.20 0.20 -0.21 0.12 0.12 -0.11 12 1 -0.17 0.17 -0.17 -0.01 -0.01 0.00 -0.24 0.24 -0.23 13 6 -0.01 0.01 -0.01 0.03 0.03 0.00 -0.02 0.02 0.04 14 1 -0.17 -0.17 0.17 -0.20 -0.20 0.21 0.12 0.12 -0.11 15 1 0.17 0.17 0.17 -0.20 -0.20 -0.21 -0.12 -0.12 -0.11 16 1 0.17 -0.17 -0.17 0.01 0.01 0.00 0.24 -0.24 -0.23 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 T1 T1 Frequencies -- 3158.2617 3158.2617 3158.2617 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4869 6.4869 6.4869 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.02 -0.03 0.04 0.03 -0.03 0.00 2 1 -0.08 -0.09 0.08 0.28 0.28 -0.27 0.01 -0.01 0.00 3 1 -0.18 0.18 0.18 0.09 -0.10 -0.09 -0.20 0.20 0.21 4 1 -0.09 0.09 -0.10 -0.19 0.18 -0.18 -0.20 0.20 -0.21 5 6 0.03 -0.02 0.01 -0.02 -0.03 -0.04 -0.03 0.03 0.00 6 1 -0.09 0.09 0.10 -0.19 0.18 0.18 0.20 -0.20 -0.21 7 1 -0.08 -0.09 -0.08 0.28 0.28 0.27 -0.01 0.01 0.00 8 1 -0.18 0.18 -0.18 0.09 -0.10 0.09 0.20 -0.20 0.21 9 6 -0.03 0.02 -0.04 0.02 0.03 -0.01 -0.03 -0.03 0.00 10 1 0.18 0.19 0.18 -0.09 -0.09 -0.10 0.20 0.20 0.21 11 1 -0.10 -0.09 0.09 -0.18 -0.18 0.18 0.20 0.20 -0.21 12 1 0.28 -0.28 0.27 0.09 -0.08 0.08 -0.01 0.00 0.00 13 6 -0.03 0.02 0.04 0.02 0.03 0.01 0.03 0.03 0.00 14 1 0.18 0.19 -0.18 -0.09 -0.09 0.10 -0.20 -0.20 0.21 15 1 -0.10 -0.09 -0.09 -0.18 -0.18 -0.18 -0.20 -0.20 -0.21 16 1 0.28 -0.28 -0.27 0.09 -0.08 -0.08 0.00 0.01 0.00 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3159.9294 3159.9294 3159.9294 Red. masses -- 1.1047 1.1047 1.1047 Frc consts -- 6.4989 6.4989 6.4989 IR Inten -- 3.7111 3.7111 3.7111 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 0.04 -0.03 -0.01 -0.02 -0.02 0.04 2 1 -0.15 -0.14 0.14 -0.07 -0.08 0.07 0.24 0.24 -0.24 3 1 0.06 -0.05 -0.06 -0.25 0.25 0.25 0.13 -0.14 -0.13 4 1 0.19 -0.19 0.19 -0.18 0.18 -0.19 -0.12 0.11 -0.11 5 6 -0.01 0.03 0.02 0.04 -0.03 0.02 0.02 0.02 0.04 6 1 0.20 -0.19 -0.20 -0.17 0.17 0.18 0.13 -0.12 -0.12 7 1 -0.16 -0.15 -0.15 -0.09 -0.10 -0.09 -0.23 -0.23 -0.22 8 1 0.05 -0.05 0.06 -0.26 0.26 -0.26 -0.10 0.11 -0.10 9 6 0.03 0.04 -0.01 0.03 0.01 0.03 0.02 -0.02 0.04 10 1 -0.18 -0.18 -0.19 -0.20 -0.20 -0.20 -0.10 -0.11 -0.10 11 1 -0.25 -0.25 0.26 -0.04 -0.05 0.05 0.13 0.13 -0.12 12 1 0.09 -0.07 0.08 -0.16 0.16 -0.16 -0.23 0.23 -0.22 13 6 0.03 0.04 0.01 0.03 0.01 -0.02 -0.02 0.02 0.04 14 1 -0.17 -0.17 0.18 -0.18 -0.19 0.19 0.13 0.14 -0.13 15 1 -0.26 -0.25 -0.26 -0.06 -0.06 -0.07 -0.12 -0.11 -0.11 16 1 0.10 -0.08 -0.09 -0.13 0.14 0.13 0.24 -0.24 -0.23 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 15 and mass 30.97376 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.57502 545.57502 545.57502 X -0.44721 0.89443 0.00000 Y 0.89443 0.44721 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) 0.15876 0.15876 0.15876 Rotational constants (GHZ): 3.30796 3.30796 3.30796 Zero-point vibrational energy 402040.2 (Joules/Mol) 96.08992 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 268.89 304.40 304.40 304.40 326.39 (Kelvin) 326.39 388.50 388.50 388.50 883.14 1093.27 1093.27 1093.27 1195.25 1195.25 1195.25 1405.80 1405.80 1457.82 1457.82 1457.82 1963.35 1963.35 1963.35 1994.97 2095.88 2095.88 2095.88 2105.89 2105.89 2132.05 2132.05 2132.05 4408.36 4408.36 4408.36 4410.83 4543.26 4543.26 4544.03 4544.03 4544.03 4546.43 4546.43 4546.43 Zero-point correction= 0.153129 (Hartree/Particle) Thermal correction to Energy= 0.161487 Thermal correction to Enthalpy= 0.162431 Thermal correction to Gibbs Free Energy= 0.124231 Sum of electronic and zero-point Energies= -500.674042 Sum of electronic and thermal Energies= -500.665684 Sum of electronic and thermal Enthalpies= -500.664740 Sum of electronic and thermal Free Energies= -500.702940 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.335 30.075 80.399 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.649 Vibrational 99.557 24.113 19.310 Vibration 1 0.632 1.858 2.258 Vibration 2 0.643 1.823 2.030 Vibration 3 0.643 1.823 2.030 Vibration 4 0.643 1.823 2.030 Vibration 5 0.651 1.800 1.904 Vibration 6 0.651 1.800 1.904 Vibration 7 0.674 1.728 1.596 Vibration 8 0.674 1.728 1.596 Vibration 9 0.674 1.728 1.596 Vibration 10 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.720612D-57 -57.142298 -131.575005 Total V=0 0.195892D+14 13.292017 30.606000 Vib (Bot) 0.175490D-68 -68.755747 -158.315958 Vib (Bot) 1 0.107210D+01 0.030234 0.069617 Vib (Bot) 2 0.938178D+00 -0.027715 -0.063815 Vib (Bot) 3 0.938178D+00 -0.027715 -0.063815 Vib (Bot) 4 0.938178D+00 -0.027715 -0.063815 Vib (Bot) 5 0.869423D+00 -0.060769 -0.139926 Vib (Bot) 6 0.869423D+00 -0.060769 -0.139926 Vib (Bot) 7 0.715709D+00 -0.145263 -0.334482 Vib (Bot) 8 0.715709D+00 -0.145263 -0.334482 Vib (Bot) 9 0.715709D+00 -0.145263 -0.334482 Vib (Bot) 10 0.239804D+00 -0.620143 -1.427932 Vib (V=0) 0.477055D+02 1.678569 3.865047 Vib (V=0) 1 0.168296D+01 0.226074 0.520554 Vib (V=0) 2 0.156310D+01 0.193986 0.446670 Vib (V=0) 3 0.156310D+01 0.193986 0.446670 Vib (V=0) 4 0.156310D+01 0.193986 0.446670 Vib (V=0) 5 0.150294D+01 0.176943 0.407425 Vib (V=0) 6 0.150294D+01 0.176943 0.407425 Vib (V=0) 7 0.137306D+01 0.137691 0.317044 Vib (V=0) 8 0.137306D+01 0.137691 0.317044 Vib (V=0) 9 0.137306D+01 0.137691 0.317044 Vib (V=0) 10 0.105453D+01 0.023060 0.053097 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120212D+05 4.079947 9.394425 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000170344 0.000170344 0.000170344 2 1 -0.000081229 -0.000081229 -0.000102507 3 1 -0.000102507 -0.000081229 -0.000081229 4 1 -0.000081229 -0.000102507 -0.000081229 5 6 -0.000170344 -0.000170344 0.000170344 6 1 0.000081229 0.000102507 -0.000081229 7 1 0.000081229 0.000081229 -0.000102507 8 1 0.000102507 0.000081229 -0.000081229 9 6 0.000170344 -0.000170344 -0.000170344 10 1 -0.000102507 0.000081229 0.000081229 11 1 -0.000081229 0.000102507 0.000081229 12 1 -0.000081229 0.000081229 0.000102507 13 6 -0.000170344 0.000170344 -0.000170344 14 1 0.000102507 -0.000081229 0.000081229 15 1 0.000081229 -0.000102507 0.000081229 16 1 0.000081229 -0.000081229 0.000102507 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170344 RMS 0.000111378 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 --- 0.00133 0.00177 0.00177 0.00177 0.00439 Eigenvalues --- 0.00439 0.00717 0.00717 0.00717 0.03902 Eigenvalues --- 0.03934 0.03934 0.03934 0.05292 0.05292 Eigenvalues --- 0.05292 0.06242 0.06242 0.09906 0.09906 Eigenvalues --- 0.09906 0.10188 0.10188 0.10188 0.11139 Eigenvalues --- 0.11139 0.16039 0.16039 0.16039 0.20331 Eigenvalues --- 0.35902 0.35902 0.35902 0.56692 0.65067 Eigenvalues --- 0.65067 0.65067 0.72777 0.72777 0.72777 Eigenvalues --- 0.83639 0.83639 0.83639 0.86560 0.86560 Angle between quadratic step and forces= 51.73 degrees. ClnCor: largest displacement from symmetrization is 1.40D-10 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.23D-28 for atom 17. 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 1.98204 0.00017 0.00000 -0.00015 -0.00015 1.98189 Y1 1.98204 0.00017 0.00000 -0.00015 -0.00015 1.98189 Z1 1.98204 0.00017 0.00000 -0.00015 -0.00015 1.98189 X2 3.18174 -0.00008 0.00000 -0.00117 -0.00117 3.18056 Y2 3.18174 -0.00008 0.00000 -0.00117 -0.00117 3.18056 Z2 0.80290 -0.00010 0.00000 -0.00196 -0.00196 0.80094 X3 0.80290 -0.00010 0.00000 -0.00196 -0.00196 0.80094 Y3 3.18174 -0.00008 0.00000 -0.00117 -0.00117 3.18056 Z3 3.18174 -0.00008 0.00000 -0.00117 -0.00117 3.18056 X4 3.18174 -0.00008 0.00000 -0.00117 -0.00117 3.18056 Y4 0.80290 -0.00010 0.00000 -0.00196 -0.00196 0.80094 Z4 3.18174 -0.00008 0.00000 -0.00117 -0.00117 3.18056 X5 -1.98204 -0.00017 0.00000 0.00015 0.00015 -1.98189 Y5 -1.98204 -0.00017 0.00000 0.00015 0.00015 -1.98189 Z5 1.98204 0.00017 0.00000 -0.00015 -0.00015 1.98189 X6 -3.18174 0.00008 0.00000 0.00117 0.00117 -3.18056 Y6 -0.80290 0.00010 0.00000 0.00196 0.00196 -0.80094 Z6 3.18174 -0.00008 0.00000 -0.00117 -0.00117 3.18056 X7 -3.18174 0.00008 0.00000 0.00117 0.00117 -3.18056 Y7 -3.18174 0.00008 0.00000 0.00117 0.00117 -3.18056 Z7 0.80290 -0.00010 0.00000 -0.00196 -0.00196 0.80094 X8 -0.80290 0.00010 0.00000 0.00196 0.00196 -0.80094 Y8 -3.18174 0.00008 0.00000 0.00117 0.00117 -3.18056 Z8 3.18174 -0.00008 0.00000 -0.00117 -0.00117 3.18056 X9 1.98204 0.00017 0.00000 -0.00015 -0.00015 1.98189 Y9 -1.98204 -0.00017 0.00000 0.00015 0.00015 -1.98189 Z9 -1.98204 -0.00017 0.00000 0.00015 0.00015 -1.98189 X10 0.80290 -0.00010 0.00000 -0.00196 -0.00196 0.80094 Y10 -3.18174 0.00008 0.00000 0.00117 0.00117 -3.18056 Z10 -3.18174 0.00008 0.00000 0.00117 0.00117 -3.18056 X11 3.18174 -0.00008 0.00000 -0.00117 -0.00117 3.18056 Y11 -0.80290 0.00010 0.00000 0.00196 0.00196 -0.80094 Z11 -3.18174 0.00008 0.00000 0.00117 0.00117 -3.18056 X12 3.18174 -0.00008 0.00000 -0.00117 -0.00117 3.18056 Y12 -3.18174 0.00008 0.00000 0.00117 0.00117 -3.18056 Z12 -0.80290 0.00010 0.00000 0.00196 0.00196 -0.80094 X13 -1.98204 -0.00017 0.00000 0.00015 0.00015 -1.98189 Y13 1.98204 0.00017 0.00000 -0.00015 -0.00015 1.98189 Z13 -1.98204 -0.00017 0.00000 0.00015 0.00015 -1.98189 X14 -0.80290 0.00010 0.00000 0.00196 0.00196 -0.80094 Y14 3.18174 -0.00008 0.00000 -0.00117 -0.00117 3.18056 Z14 -3.18174 0.00008 0.00000 0.00117 0.00117 -3.18056 X15 -3.18174 0.00008 0.00000 0.00117 0.00117 -3.18056 Y15 0.80290 -0.00010 0.00000 -0.00196 -0.00196 0.80094 Z15 -3.18174 0.00008 0.00000 0.00117 0.00117 -3.18056 X16 -3.18174 0.00008 0.00000 0.00117 0.00117 -3.18056 Y16 3.18174 -0.00008 0.00000 -0.00117 -0.00117 3.18056 Z16 -0.80290 0.00010 0.00000 0.00196 0.00196 -0.80094 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.001960 0.001800 NO RMS Displacement 0.001248 0.001200 NO Predicted change in Energy=-2.195253D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-047|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| YH1817|16-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity||yh17_p_freq||1,1|C,1.048851,1.048851,1.048851|H,1.683703,1.6 83703,0.424876|H,0.424876,1.683703,1.683703|H,1.683703,0.424876,1.6837 03|C,-1.048851,-1.048851,1.048851|H,-1.683703,-0.424876,1.683703|H,-1. 683703,-1.683703,0.424876|H,-0.424876,-1.683703,1.683703|C,1.048851,-1 .048851,-1.048851|H,0.424876,-1.683703,-1.683703|H,1.683703,-0.424876, -1.683703|H,1.683703,-1.683703,-0.424876|C,-1.048851,1.048851,-1.04885 1|H,-0.424876,1.683703,-1.683703|H,-1.683703,0.424876,-1.683703|H,-1.6 83703,1.683703,-0.424876|P,0.,0.,0.||Version=EM64W-G09RevD.01|State=1- 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DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 17:15:11 2019.