Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11936. 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=\\icnas3.cc.ic.ac.uk\zz1617\Desktop\3rd year lab\TEST4.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 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=-5,75=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.04887 1.04887 1.04887 H 1.68367 0.42482 1.68367 H 1.68367 1.68367 0.42482 H 0.42482 1.68367 1.68367 C -1.04887 -1.04887 1.04887 H -1.68367 -0.42482 1.68367 H -1.68367 -1.68367 0.42482 H -0.42482 -1.68367 1.68367 C -1.04887 1.04887 -1.04887 H -0.42482 1.68367 -1.68367 H -1.68367 0.42482 -1.68367 H -1.68367 1.68367 -0.42482 C 1.04887 -1.04887 -1.04887 H 1.68367 -1.68367 -0.42482 H 0.42482 -1.68367 -1.68367 H 1.68367 -0.42482 -1.68367 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 1.048866 1.048866 1.048866 2 1 0 1.683670 0.424817 1.683670 3 1 0 1.683670 1.683670 0.424817 4 1 0 0.424817 1.683670 1.683670 5 6 0 -1.048866 -1.048866 1.048866 6 1 0 -1.683670 -0.424817 1.683670 7 1 0 -1.683670 -1.683670 0.424817 8 1 0 -0.424817 -1.683670 1.683670 9 6 0 -1.048866 1.048866 -1.048866 10 1 0 -0.424817 1.683670 -1.683670 11 1 0 -1.683670 0.424817 -1.683670 12 1 0 -1.683670 1.683670 -0.424817 13 6 0 1.048866 -1.048866 -1.048866 14 1 0 1.683670 -1.683670 -0.424817 15 1 0 0.424817 -1.683670 -1.683670 16 1 0 1.683670 -0.424817 -1.683670 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093339 0.000000 3 H 1.093339 1.780287 0.000000 4 H 1.093339 1.780287 1.780287 0.000000 5 C 2.966641 3.168828 3.914453 3.168828 0.000000 6 H 3.168828 3.472874 4.167662 2.981851 1.093339 7 H 3.914453 4.167662 4.762138 4.167662 1.093339 8 H 3.168828 2.981851 4.167662 3.472874 1.093339 9 C 2.966641 3.914453 3.168828 3.168828 2.966641 10 H 3.168828 4.167662 2.981851 3.472874 3.914453 11 H 3.914453 4.762138 4.167662 4.167662 3.168828 12 H 3.168828 4.167662 3.472874 2.981851 3.168828 13 C 2.966641 3.168828 3.168828 3.914453 2.966641 14 H 3.168828 2.981851 3.472874 4.167662 3.168828 15 H 3.914453 4.167662 4.167662 4.762138 3.168828 16 H 3.168828 3.472874 2.981851 4.167662 3.914453 17 P 1.816689 2.418669 2.418669 2.418669 1.816689 6 7 8 9 10 6 H 0.000000 7 H 1.780287 0.000000 8 H 1.780287 1.780287 0.000000 9 C 3.168828 3.168828 3.914453 0.000000 10 H 4.167662 4.167662 4.762138 1.093339 0.000000 11 H 3.472874 2.981851 4.167662 1.093339 1.780287 12 H 2.981851 3.472874 4.167662 1.093339 1.780287 13 C 3.914453 3.168828 3.168828 2.966641 3.168828 14 H 4.167662 3.472874 2.981851 3.914453 4.167662 15 H 4.167662 2.981851 3.472874 3.168828 3.472874 16 H 4.762138 4.167662 4.167662 3.168828 2.981851 17 P 2.418669 2.418669 2.418669 1.816689 2.418669 11 12 13 14 15 11 H 0.000000 12 H 1.780287 0.000000 13 C 3.168828 3.914453 0.000000 14 H 4.167662 4.762138 1.093339 0.000000 15 H 2.981851 4.167662 1.093339 1.780287 0.000000 16 H 3.472874 4.167662 1.093339 1.780287 1.780287 17 P 2.418669 2.418669 1.816689 2.418669 2.418669 16 17 16 H 0.000000 17 P 2.418669 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 1.048866 1.048866 1.048866 2 1 0 1.683670 0.424817 1.683670 3 1 0 1.683670 1.683670 0.424817 4 1 0 0.424817 1.683670 1.683670 5 6 0 -1.048866 -1.048866 1.048866 6 1 0 -1.683670 -0.424817 1.683670 7 1 0 -1.683670 -1.683670 0.424817 8 1 0 -0.424817 -1.683670 1.683670 9 6 0 -1.048866 1.048866 -1.048866 10 1 0 -0.424817 1.683670 -1.683670 11 1 0 -1.683670 0.424817 -1.683670 12 1 0 -1.683670 1.683670 -0.424817 13 6 0 1.048866 -1.048866 -1.048866 14 1 0 1.683670 -1.683670 -0.424817 15 1 0 0.424817 -1.683670 -1.683670 16 1 0 1.683670 -0.424817 -1.683670 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3079437 3.3079437 3.3079437 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 262.6420402947 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -500.827030203 A.U. after 10 cycles NFock= 10 Conv=0.33D-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 0.10537656D+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=59212783. 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= 3.20D+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= 4.74D-04 4.42D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.94D-06 4.87D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.03D-08 2.65D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.39D-11 1.92D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.52D-13 9.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.13D-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 -- -77.34290 -10.37614 -10.37614 -10.37614 -10.37614 Alpha occ. eigenvalues -- -6.80829 -4.96984 -4.96984 -4.96984 -0.99265 Alpha occ. eigenvalues -- -0.89081 -0.89081 -0.89081 -0.73301 -0.63369 Alpha occ. eigenvalues -- -0.63369 -0.63369 -0.60222 -0.60222 -0.57874 Alpha occ. eigenvalues -- -0.57874 -0.57874 -0.53926 -0.53926 -0.53926 Alpha virt. eigenvalues -- -0.11011 -0.11011 -0.11011 -0.10152 -0.05119 Alpha virt. eigenvalues -- -0.04128 -0.04128 -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 0.29671 0.43579 0.43579 0.43579 Alpha virt. eigenvalues -- 0.46743 0.46743 0.46743 0.47398 0.56972 Alpha virt. eigenvalues -- 0.56972 0.57682 0.57682 0.57682 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68546 0.69738 0.69738 0.69738 Alpha virt. eigenvalues -- 0.71106 0.71604 0.71604 0.71604 0.74103 Alpha virt. eigenvalues -- 0.74103 0.81600 0.81600 0.81600 1.09558 Alpha virt. eigenvalues -- 1.09558 1.09558 1.22824 1.22824 1.22824 Alpha virt. eigenvalues -- 1.23848 1.30714 1.30714 1.50565 1.50565 Alpha virt. eigenvalues -- 1.50565 1.75088 1.85234 1.85234 1.85234 Alpha virt. eigenvalues -- 1.85331 1.87429 1.87429 1.88007 1.88007 Alpha virt. eigenvalues -- 1.88007 1.93269 1.93269 1.93269 1.96513 Alpha virt. eigenvalues -- 1.96513 1.96513 2.14673 2.14673 2.14673 Alpha virt. eigenvalues -- 2.19087 2.19087 2.19087 2.19389 2.19389 Alpha virt. eigenvalues -- 2.41965 2.47510 2.47510 2.47510 2.61127 Alpha virt. eigenvalues -- 2.61127 2.65357 2.65357 2.65357 2.67376 Alpha virt. eigenvalues -- 2.67376 2.67376 2.95808 3.00638 3.00638 Alpha virt. eigenvalues -- 3.00638 3.22453 3.22453 3.22453 3.24323 Alpha virt. eigenvalues -- 3.24323 3.25155 3.25155 3.25155 3.34963 Alpha virt. eigenvalues -- 4.26246 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 -- -77.34290 -10.37614 -10.37614 -10.37614 -10.37614 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 -0.00011 -0.00016 -0.00011 4 2PY -0.00005 -0.00011 -0.00016 -0.00011 -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 0.00027 0.00047 0.00134 8 3PY 0.00004 0.00027 0.00047 0.00027 0.00134 9 3PZ 0.00004 0.00047 0.00027 0.00027 0.00134 10 4XX -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 11 4YY -0.00004 -0.00453 -0.00447 -0.00453 -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 -0.00008 -0.00005 -0.00012 15 4YZ -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 16 2 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 17 2S -0.00033 0.00082 0.00157 0.00082 0.00047 18 3PX 0.00003 0.00009 0.00001 0.00006 0.00008 19 3PY -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 20 3PZ 0.00003 0.00006 0.00001 0.00009 0.00008 21 3 H 1S -0.00007 -0.00009 -0.00005 -0.00005 0.00000 22 2S -0.00033 0.00157 0.00082 0.00082 0.00047 23 3PX 0.00003 0.00001 0.00009 0.00006 0.00008 24 3PY 0.00003 0.00001 0.00006 0.00009 0.00008 25 3PZ -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 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 -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 29 3PY 0.00003 0.00009 0.00006 0.00001 0.00008 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 -0.00011 -0.00016 0.00011 34 2PY 0.00005 0.00011 -0.00016 -0.00011 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 0.00027 0.00047 -0.00134 38 3PY -0.00004 -0.00027 0.00047 0.00027 -0.00134 39 3PZ 0.00004 0.00047 -0.00027 -0.00027 0.00134 40 4XX -0.00004 -0.00453 0.00453 0.00447 -0.00452 41 4YY -0.00004 -0.00453 0.00447 0.00453 -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 -0.00008 -0.00005 0.00012 45 4YZ 0.00008 0.00005 -0.00005 -0.00008 0.00012 46 6 H 1S -0.00007 -0.00005 0.00009 0.00005 0.00000 47 2S -0.00033 0.00082 -0.00157 -0.00082 0.00047 48 3PX -0.00003 -0.00009 0.00001 0.00006 -0.00008 49 3PY 0.00001 0.00007 -0.00010 -0.00007 0.00009 50 3PZ 0.00003 0.00006 -0.00001 -0.00009 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 0.00009 0.00006 -0.00008 54 3PY -0.00003 -0.00001 0.00006 0.00009 -0.00008 55 3PZ -0.00001 -0.00010 0.00007 0.00007 -0.00009 56 8 H 1S -0.00007 -0.00005 0.00005 0.00009 0.00000 57 2S -0.00033 0.00082 -0.00082 -0.00157 0.00047 58 3PX 0.00001 0.00007 -0.00007 -0.00010 0.00009 59 3PY -0.00003 -0.00009 0.00006 0.00001 -0.00008 60 3PZ 0.00003 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0.00731 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 0.68069 63 2PX 0.71149 64 2PY 0.71149 65 2PZ 0.71149 66 3S 0.69095 67 3PX 0.34146 68 3PY 0.34146 69 3PZ 0.34146 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 0.68069 93 2PX 0.71149 94 2PY 0.71149 95 2PZ 0.71149 96 3S 0.69095 97 3PX 0.34146 98 3PY 0.34146 99 3PZ 0.34146 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 0.00442 109 3PY 0.00442 110 3PZ 0.00399 111 15 H 1S 0.51535 112 2S 0.27860 113 3PX 0.00399 114 3PY 0.00442 115 3PZ 0.00442 116 16 H 1S 0.51535 117 2S 0.27860 118 3PX 0.00442 119 3PY 0.00399 120 3PZ 0.00442 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21066 127 3PX 0.79617 128 3PY 0.79617 129 3PZ 0.79617 130 4S 0.14960 131 4PX 0.13211 132 4PY 0.13211 133 4PZ 0.13211 134 5XX 0.00064 135 5YY 0.00064 136 5ZZ 0.00064 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 5.135736 0.377503 0.377503 0.377503 -0.032234 -0.001792 2 H 0.377503 0.484072 -0.016368 -0.016368 -0.001792 -0.000137 3 H 0.377503 -0.016368 0.484072 -0.016368 0.001666 0.000006 4 H 0.377503 -0.016368 -0.016368 0.484072 -0.001792 0.000784 5 C -0.032234 -0.001792 0.001666 -0.001792 5.135736 0.377503 6 H -0.001792 -0.000137 0.000006 0.000784 0.377503 0.484072 7 H 0.001666 0.000006 -0.000029 0.000006 0.377503 -0.016368 8 H -0.001792 0.000784 0.000006 -0.000137 0.377503 -0.016368 9 C -0.032234 0.001666 -0.001792 -0.001792 -0.032234 -0.001792 10 H -0.001792 0.000006 0.000784 -0.000137 0.001666 0.000006 11 H 0.001666 -0.000029 0.000006 0.000006 -0.001792 -0.000137 12 H -0.001792 0.000006 -0.000137 0.000784 -0.001792 0.000784 13 C -0.032234 -0.001792 -0.001792 0.001666 -0.032234 0.001666 14 H -0.001792 0.000784 -0.000137 0.000006 -0.001792 0.000006 15 H 0.001666 0.000006 0.000006 -0.000029 -0.001792 0.000006 16 H -0.001792 -0.000137 0.000784 0.000006 0.001666 -0.000029 17 P 0.345220 -0.021430 -0.021430 -0.021430 0.345220 -0.021430 7 8 9 10 11 12 1 C 0.001666 -0.001792 -0.032234 -0.001792 0.001666 -0.001792 2 H 0.000006 0.000784 0.001666 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001792 0.000784 0.000006 -0.000137 4 H 0.000006 -0.000137 -0.001792 -0.000137 0.000006 0.000784 5 C 0.377503 0.377503 -0.032234 0.001666 -0.001792 -0.001792 6 H -0.016368 -0.016368 -0.001792 0.000006 -0.000137 0.000784 7 H 0.484072 -0.016368 -0.001792 0.000006 0.000784 -0.000137 8 H -0.016368 0.484072 0.001666 -0.000029 0.000006 0.000006 9 C -0.001792 0.001666 5.135736 0.377503 0.377503 0.377503 10 H 0.000006 -0.000029 0.377503 0.484072 -0.016368 -0.016368 11 H 0.000784 0.000006 0.377503 -0.016368 0.484072 -0.016368 12 H -0.000137 0.000006 0.377503 -0.016368 -0.016368 0.484072 13 C -0.001792 -0.001792 -0.032234 -0.001792 -0.001792 0.001666 14 H -0.000137 0.000784 0.001666 0.000006 0.000006 -0.000029 15 H 0.000784 -0.000137 -0.001792 -0.000137 0.000784 0.000006 16 H 0.000006 0.000006 -0.001792 0.000784 -0.000137 0.000006 17 P -0.021430 -0.021430 0.345220 -0.021430 -0.021430 -0.021430 13 14 15 16 17 1 C -0.032234 -0.001792 0.001666 -0.001792 0.345220 2 H -0.001792 0.000784 0.000006 -0.000137 -0.021430 3 H -0.001792 -0.000137 0.000006 0.000784 -0.021430 4 H 0.001666 0.000006 -0.000029 0.000006 -0.021430 5 C -0.032234 -0.001792 -0.001792 0.001666 0.345220 6 H 0.001666 0.000006 0.000006 -0.000029 -0.021430 7 H -0.001792 -0.000137 0.000784 0.000006 -0.021430 8 H -0.001792 0.000784 -0.000137 0.000006 -0.021430 9 C -0.032234 0.001666 -0.001792 -0.001792 0.345220 10 H -0.001792 0.000006 -0.000137 0.000784 -0.021430 11 H -0.001792 0.000006 0.000784 -0.000137 -0.021430 12 H 0.001666 -0.000029 0.000006 0.000006 -0.021430 13 C 5.135736 0.377503 0.377503 0.377503 0.345220 14 H 0.377503 0.484072 -0.016368 -0.016368 -0.021430 15 H 0.377503 -0.016368 0.484072 -0.016368 -0.021430 16 H 0.377503 -0.016368 -0.016368 0.484072 -0.021430 17 P 0.345220 -0.021430 -0.021430 -0.021430 13.150903 Mulliken charges: 1 1 C -0.511011 2 H 0.193222 3 H 0.193222 4 H 0.193222 5 C -0.511011 6 H 0.193222 7 H 0.193222 8 H 0.193222 9 C -0.511011 10 H 0.193222 11 H 0.193222 12 H 0.193222 13 C -0.511011 14 H 0.193222 15 H 0.193222 16 H 0.193222 17 P 0.725379 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068655 5 C 0.068655 9 C 0.068655 13 C 0.068655 17 P 0.725379 APT charges: 1 1 C -0.269472 2 H 0.068783 3 H 0.068783 4 H 0.068783 5 C -0.269472 6 H 0.068783 7 H 0.068783 8 H 0.068783 9 C -0.269472 10 H 0.068783 11 H 0.068783 12 H 0.068783 13 C -0.269472 14 H 0.068783 15 H 0.068783 16 H 0.068783 17 P 1.252496 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063124 5 C -0.063124 9 C -0.063124 13 C -0.063124 17 P 1.252496 Electronic spatial extent (au): = 603.2741 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= -31.2621 YY= -31.2621 ZZ= -31.2621 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= 1.9907 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.9160 YYYY= -246.9160 ZZZZ= -246.9160 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4115 XXZZ= -74.4115 YYZZ= -74.4115 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.626420402947D+02 E-N=-1.693499713485D+03 KE= 4.978517076604D+02 Symmetry A KE= 2.853337312799D+02 Symmetry B1 KE= 7.083932546020D+01 Symmetry B2 KE= 7.083932546020D+01 Symmetry B3 KE= 7.083932546020D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342896 106.043712 2 (T2)--O -10.376145 15.881650 3 (T2)--O -10.376145 15.881650 4 (T2)--O -10.376145 15.881650 5 (A1)--O -10.376140 15.882460 6 (A1)--O -6.808294 15.682482 7 (T2)--O -4.969838 14.704897 8 (T2)--O -4.969838 14.704897 9 (T2)--O -4.969838 14.704897 10 (A1)--O -0.992645 1.499234 11 (T2)--O -0.890808 1.374053 12 (T2)--O -0.890808 1.374053 13 (T2)--O -0.890808 1.374053 14 (A1)--O -0.733010 1.627735 15 (T2)--O -0.633694 1.029663 16 (T2)--O -0.633694 1.029663 17 (T2)--O -0.633694 1.029663 18 (E)--O -0.602222 0.965622 19 (E)--O -0.602222 0.965622 20 (T1)--O -0.578741 1.048071 21 (T1)--O -0.578741 1.048071 22 (T1)--O -0.578741 1.048071 23 (T2)--O -0.539262 1.381328 24 (T2)--O -0.539262 1.381328 25 (T2)--O -0.539262 1.381328 26 (T2)--V -0.110114 1.504342 27 (T2)--V -0.110114 1.504342 28 (T2)--V -0.110114 1.504342 29 (A1)--V -0.101515 0.893247 30 (A1)--V -0.051191 2.726086 31 (E)--V -0.041283 0.829249 32 (E)--V -0.041283 0.829249 33 (T2)--V -0.038219 0.863020 34 (T2)--V -0.038219 0.863020 35 (T2)--V -0.038219 0.863020 36 (T2)--V 0.006350 1.143401 37 (T2)--V 0.006350 1.143401 38 (T2)--V 0.006350 1.143401 39 (T1)--V 0.025550 1.012201 40 (T1)--V 0.025550 1.012201 41 (T1)--V 0.025550 1.012201 42 (T2)--V 0.197179 1.952404 43 (T2)--V 0.197179 1.952404 44 (T2)--V 0.197179 1.952404 45 (E)--V 0.247579 1.735100 46 (E)--V 0.247579 1.735100 47 (A1)--V 0.296709 1.650374 48 (T2)--V 0.435791 1.925012 49 (T2)--V 0.435791 1.925012 50 (T2)--V 0.435791 1.925012 51 (T2)--V 0.467433 1.878476 52 (T2)--V 0.467433 1.878476 53 (T2)--V 0.467433 1.878476 54 (A1)--V 0.473984 1.859186 55 (E)--V 0.569719 1.891087 56 (E)--V 0.569719 1.891087 57 (T1)--V 0.576823 1.779371 58 (T1)--V 0.576823 1.779371 59 (T1)--V 0.576823 1.779371 60 (T2)--V 0.685459 2.264909 61 (T2)--V 0.685459 2.264909 62 (T2)--V 0.685459 2.264909 63 (T1)--V 0.697383 2.477560 64 (T1)--V 0.697383 2.477560 65 (T1)--V 0.697383 2.477560 66 (A1)--V 0.711064 2.551985 67 (T2)--V 0.716044 2.657625 68 (T2)--V 0.716044 2.657625 69 (T2)--V 0.716044 2.657625 70 (E)--V 0.741032 2.422000 71 (E)--V 0.741032 2.422000 72 (T2)--V 0.816005 2.752104 73 (T2)--V 0.816005 2.752104 74 (T2)--V 0.816005 2.752104 75 (T2)--V 1.095583 2.254480 76 (T2)--V 1.095583 2.254480 77 (T2)--V 1.095583 2.254480 78 (T1)--V 1.228244 2.454468 79 (T1)--V 1.228244 2.454468 80 (T1)--V 1.228244 2.454468 81 (A1)--V 1.238482 2.314953 82 (E)--V 1.307140 2.553858 83 (E)--V 1.307140 2.553858 84 (T2)--V 1.505646 2.729098 85 (T2)--V 1.505646 2.729098 86 (T2)--V 1.505646 2.729098 87 (A1)--V 1.750877 3.727799 88 (T1)--V 1.852335 2.841524 89 (T1)--V 1.852335 2.841524 90 (T1)--V 1.852335 2.841524 91 (A2)--V 1.853313 2.835602 92 (E)--V 1.874290 3.113386 93 (E)--V 1.874290 3.113386 94 (T2)--V 1.880067 3.197243 95 (T2)--V 1.880067 3.197243 96 (T2)--V 1.880067 3.197243 97 (T1)--V 1.932687 3.277197 98 (T1)--V 1.932687 3.277197 99 (T1)--V 1.932687 3.277197 100 (T2)--V 1.965135 3.591030 101 (T2)--V 1.965135 3.591030 102 (T2)--V 1.965135 3.591030 103 (T1)--V 2.146729 3.208426 104 (T1)--V 2.146729 3.208426 105 (T1)--V 2.146729 3.208426 106 (T2)--V 2.190873 3.327645 107 (T2)--V 2.190873 3.327645 108 (T2)--V 2.190873 3.327645 109 (E)--V 2.193895 3.378885 110 (E)--V 2.193895 3.378885 111 (A1)--V 2.419653 3.507037 112 (T2)--V 2.475101 3.540439 113 (T2)--V 2.475101 3.540439 114 (T2)--V 2.475101 3.540439 115 (E)--V 2.611269 3.783803 116 (E)--V 2.611269 3.783803 117 (T1)--V 2.653574 3.780500 118 (T1)--V 2.653574 3.780500 119 (T1)--V 2.653574 3.780500 120 (T2)--V 2.673761 3.825195 121 (T2)--V 2.673761 3.825195 122 (T2)--V 2.673761 3.825195 123 (A1)--V 2.958080 5.191509 124 (T2)--V 3.006377 4.925554 125 (T2)--V 3.006377 4.925554 126 (T2)--V 3.006377 4.925554 127 (T2)--V 3.224530 5.073020 128 (T2)--V 3.224530 5.073020 129 (T2)--V 3.224530 5.073020 130 (E)--V 3.243230 5.075875 131 (E)--V 3.243230 5.075875 132 (T1)--V 3.251554 5.055035 133 (T1)--V 3.251554 5.055035 134 (T1)--V 3.251554 5.055035 135 (A1)--V 3.349631 10.516000 136 (A1)--V 4.262463 9.986836 137 (T2)--V 4.273337 10.004915 138 (T2)--V 4.273337 10.004915 139 (T2)--V 4.273337 10.004915 Total kinetic energy from orbitals= 4.978517076605D+02 Exact polarizability: 60.537 0.000 60.537 0.000 0.000 60.537 Approx polarizability: 83.314 0.000 83.314 0.000 0.000 83.314 ******************************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: Title Card Required 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 -10.25531 2 C 1 S Val( 2S) 1.20604 -0.52902 3 C 1 S Ryd( 3S) 0.00142 1.00827 4 C 1 S Ryd( 4S) 0.00001 4.10815 5 C 1 px Val( 2p) 1.28195 -0.31704 6 C 1 px Ryd( 3p) 0.00146 0.48998 7 C 1 py Val( 2p) 1.28195 -0.31704 8 C 1 py Ryd( 3p) 0.00146 0.48998 9 C 1 pz Val( 2p) 1.28195 -0.31704 10 C 1 pz Ryd( 3p) 0.00146 0.48998 11 C 1 dxy Ryd( 3d) 0.00094 2.23927 12 C 1 dxz Ryd( 3d) 0.00094 2.23927 13 C 1 dyz Ryd( 3d) 0.00094 2.23927 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75458 15 C 1 dz2 Ryd( 3d) 0.00010 1.75458 16 H 2 S Val( 1S) 0.70113 -0.07625 17 H 2 S Ryd( 2S) 0.00056 0.49628 18 H 2 px Ryd( 2p) 0.00017 2.37131 19 H 2 py Ryd( 2p) 0.00014 2.35304 20 H 2 pz Ryd( 2p) 0.00017 2.37131 21 H 3 S Val( 1S) 0.70113 -0.07625 22 H 3 S Ryd( 2S) 0.00056 0.49628 23 H 3 px Ryd( 2p) 0.00017 2.37131 24 H 3 py Ryd( 2p) 0.00017 2.37131 25 H 3 pz Ryd( 2p) 0.00014 2.35304 26 H 4 S Val( 1S) 0.70113 -0.07625 27 H 4 S Ryd( 2S) 0.00056 0.49628 28 H 4 px Ryd( 2p) 0.00014 2.35304 29 H 4 py Ryd( 2p) 0.00017 2.37131 30 H 4 pz Ryd( 2p) 0.00017 2.37131 31 C 5 S Cor( 1S) 1.99942 -10.25531 32 C 5 S Val( 2S) 1.20604 -0.52902 33 C 5 S Ryd( 3S) 0.00142 1.00827 34 C 5 S Ryd( 4S) 0.00001 4.10815 35 C 5 px Val( 2p) 1.28195 -0.31704 36 C 5 px Ryd( 3p) 0.00146 0.48998 37 C 5 py Val( 2p) 1.28195 -0.31704 38 C 5 py Ryd( 3p) 0.00146 0.48998 39 C 5 pz Val( 2p) 1.28195 -0.31704 40 C 5 pz Ryd( 3p) 0.00146 0.48998 41 C 5 dxy Ryd( 3d) 0.00094 2.23927 42 C 5 dxz Ryd( 3d) 0.00094 2.23927 43 C 5 dyz Ryd( 3d) 0.00094 2.23927 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75458 45 C 5 dz2 Ryd( 3d) 0.00010 1.75458 46 H 6 S Val( 1S) 0.70113 -0.07625 47 H 6 S Ryd( 2S) 0.00056 0.49628 48 H 6 px Ryd( 2p) 0.00017 2.37131 49 H 6 py Ryd( 2p) 0.00014 2.35304 50 H 6 pz Ryd( 2p) 0.00017 2.37131 51 H 7 S Val( 1S) 0.70113 -0.07625 52 H 7 S Ryd( 2S) 0.00056 0.49628 53 H 7 px Ryd( 2p) 0.00017 2.37131 54 H 7 py Ryd( 2p) 0.00017 2.37131 55 H 7 pz Ryd( 2p) 0.00014 2.35304 56 H 8 S Val( 1S) 0.70113 -0.07625 57 H 8 S Ryd( 2S) 0.00056 0.49628 58 H 8 px Ryd( 2p) 0.00014 2.35304 59 H 8 py Ryd( 2p) 0.00017 2.37131 60 H 8 pz Ryd( 2p) 0.00017 2.37131 61 C 9 S Cor( 1S) 1.99942 -10.25531 62 C 9 S Val( 2S) 1.20604 -0.52902 63 C 9 S Ryd( 3S) 0.00142 1.00827 64 C 9 S Ryd( 4S) 0.00001 4.10815 65 C 9 px Val( 2p) 1.28195 -0.31704 66 C 9 px Ryd( 3p) 0.00146 0.48998 67 C 9 py Val( 2p) 1.28195 -0.31704 68 C 9 py Ryd( 3p) 0.00146 0.48998 69 C 9 pz Val( 2p) 1.28195 -0.31704 70 C 9 pz Ryd( 3p) 0.00146 0.48998 71 C 9 dxy Ryd( 3d) 0.00094 2.23927 72 C 9 dxz Ryd( 3d) 0.00094 2.23927 73 C 9 dyz Ryd( 3d) 0.00094 2.23927 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75458 75 C 9 dz2 Ryd( 3d) 0.00010 1.75458 76 H 10 S Val( 1S) 0.70113 -0.07625 77 H 10 S Ryd( 2S) 0.00056 0.49628 78 H 10 px Ryd( 2p) 0.00014 2.35304 79 H 10 py Ryd( 2p) 0.00017 2.37131 80 H 10 pz Ryd( 2p) 0.00017 2.37131 81 H 11 S Val( 1S) 0.70113 -0.07625 82 H 11 S Ryd( 2S) 0.00056 0.49628 83 H 11 px Ryd( 2p) 0.00017 2.37131 84 H 11 py Ryd( 2p) 0.00014 2.35304 85 H 11 pz Ryd( 2p) 0.00017 2.37131 86 H 12 S Val( 1S) 0.70113 -0.07625 87 H 12 S Ryd( 2S) 0.00056 0.49628 88 H 12 px Ryd( 2p) 0.00017 2.37131 89 H 12 py Ryd( 2p) 0.00017 2.37131 90 H 12 pz Ryd( 2p) 0.00014 2.35304 91 C 13 S Cor( 1S) 1.99942 -10.25531 92 C 13 S Val( 2S) 1.20604 -0.52902 93 C 13 S Ryd( 3S) 0.00142 1.00827 94 C 13 S Ryd( 4S) 0.00001 4.10815 95 C 13 px Val( 2p) 1.28195 -0.31704 96 C 13 px Ryd( 3p) 0.00146 0.48998 97 C 13 py Val( 2p) 1.28195 -0.31704 98 C 13 py Ryd( 3p) 0.00146 0.48998 99 C 13 pz Val( 2p) 1.28195 -0.31704 100 C 13 pz Ryd( 3p) 0.00146 0.48998 101 C 13 dxy Ryd( 3d) 0.00094 2.23927 102 C 13 dxz Ryd( 3d) 0.00094 2.23927 103 C 13 dyz Ryd( 3d) 0.00094 2.23927 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75458 105 C 13 dz2 Ryd( 3d) 0.00010 1.75458 106 H 14 S Val( 1S) 0.70113 -0.07625 107 H 14 S Ryd( 2S) 0.00056 0.49628 108 H 14 px Ryd( 2p) 0.00017 2.37131 109 H 14 py Ryd( 2p) 0.00017 2.37131 110 H 14 pz Ryd( 2p) 0.00014 2.35304 111 H 15 S Val( 1S) 0.70113 -0.07625 112 H 15 S Ryd( 2S) 0.00056 0.49628 113 H 15 px Ryd( 2p) 0.00014 2.35304 114 H 15 py Ryd( 2p) 0.00017 2.37131 115 H 15 pz Ryd( 2p) 0.00017 2.37131 116 H 16 S Val( 1S) 0.70113 -0.07625 117 H 16 S Ryd( 2S) 0.00056 0.49628 118 H 16 px Ryd( 2p) 0.00017 2.37131 119 H 16 py Ryd( 2p) 0.00014 2.35304 120 H 16 pz Ryd( 2p) 0.00017 2.37131 121 P 17 S Cor( 1S) 2.00000 -76.49195 122 P 17 S Cor( 2S) 1.99865 -7.46639 123 P 17 S Val( 3S) 1.03720 -0.56901 124 P 17 S Ryd( 4S) 0.00204 0.50113 125 P 17 S Ryd( 5S) 0.00000 3.25232 126 P 17 px Cor( 2p) 1.99983 -4.96022 127 P 17 px Val( 3p) 0.75047 -0.24751 128 P 17 px Ryd( 4p) 0.00056 0.22889 129 P 17 py Cor( 2p) 1.99983 -4.96022 130 P 17 py Val( 3p) 0.75047 -0.24751 131 P 17 py Ryd( 4p) 0.00056 0.22889 132 P 17 pz Cor( 2p) 1.99983 -4.96022 133 P 17 pz Val( 3p) 0.75047 -0.24751 134 P 17 pz Ryd( 4p) 0.00056 0.22889 135 P 17 dxy Ryd( 3d) 0.01133 0.87813 136 P 17 dxz Ryd( 3d) 0.01133 0.87813 137 P 17 dyz Ryd( 3d) 0.01133 0.87813 138 P 17 dx2y2 Ryd( 3d) 0.00448 0.65120 139 P 17 dz2 Ryd( 3d) 0.00448 0.65120 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 -1.06011 1.99942 5.05187 0.00882 7.06011 H 2 0.29782 0.00000 0.70113 0.00104 0.70218 H 3 0.29782 0.00000 0.70113 0.00104 0.70218 H 4 0.29782 0.00000 0.70113 0.00104 0.70218 C 5 -1.06011 1.99942 5.05187 0.00882 7.06011 H 6 0.29782 0.00000 0.70113 0.00104 0.70218 H 7 0.29782 0.00000 0.70113 0.00104 0.70218 H 8 0.29782 0.00000 0.70113 0.00104 0.70218 C 9 -1.06011 1.99942 5.05187 0.00882 7.06011 H 10 0.29782 0.00000 0.70113 0.00104 0.70218 H 11 0.29782 0.00000 0.70113 0.00104 0.70218 H 12 0.29782 0.00000 0.70113 0.00104 0.70218 C 13 -1.06011 1.99942 5.05187 0.00882 7.06011 H 14 0.29782 0.00000 0.70113 0.00104 0.70218 H 15 0.29782 0.00000 0.70113 0.00104 0.70218 H 16 0.29782 0.00000 0.70113 0.00104 0.70218 P 17 1.66659 9.99814 3.28862 0.04665 13.33341 ======================================================================= * Total * 1.00000 17.99581 31.90973 0.09446 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90973 ( 99.7179% of 32) Natural Minimal Basis 49.90554 ( 99.8111% of 50) Natural Rydberg Basis 0.09446 ( 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 0.05027 ( 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 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5005 0.0117 -0.4992 0.0144 0.5005 0.0117 -0.0122 0.0100 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 2. (1.98386) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5005 0.0117 0.5005 0.0117 -0.4992 0.0144 0.0100 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 3. (1.98386) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.4992 0.0144 0.5005 0.0117 0.5005 0.0117 -0.0122 -0.0122 0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.56%) 0.7718* C 1 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 -0.4989 0.0092 -0.4989 0.0092 -0.4989 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 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5005 -0.0117 0.4992 -0.0144 0.5005 0.0117 -0.0122 -0.0100 0.0122 -0.0051 -0.0029 ( 35.22%) 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 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5005 -0.0117 -0.5005 -0.0117 -0.4992 0.0144 0.0100 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 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 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.4992 -0.0144 -0.5005 -0.0117 0.5005 0.0117 -0.0122 0.0122 -0.0100 0.0051 -0.0029 ( 35.22%) 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( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 0.4989 -0.0092 0.4989 -0.0092 -0.4989 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 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.4992 -0.0144 0.5005 0.0117 -0.5005 -0.0117 0.0122 -0.0122 -0.0100 0.0051 -0.0029 ( 35.22%) 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 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5005 -0.0117 -0.4992 0.0144 -0.5005 -0.0117 0.0122 0.0100 0.0122 -0.0051 -0.0029 ( 35.22%) 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 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.5005 -0.0117 0.5005 0.0117 0.4992 -0.0144 -0.0100 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 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( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 0.4989 -0.0092 -0.4989 0.0092 0.4989 -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 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5005 0.0117 -0.5005 -0.0117 0.4992 -0.0144 -0.0100 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0139 -0.0100 14. (1.98386) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.4992 0.0144 -0.5005 -0.0117 -0.5005 -0.0117 0.0122 0.0122 0.0100 0.0051 -0.0029 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 15. (1.98386) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5005 0.0117 0.4992 -0.0144 -0.5005 -0.0117 0.0122 -0.0100 -0.0122 -0.0051 -0.0029 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 16. (1.98030) BD ( 1) C 13 - P 17 ( 59.56%) 0.7718* C 13 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 -0.4989 0.0092 0.4989 -0.0092 0.4989 -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( 61.14%)p 0.59( 36.09%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 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 0.0022 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 0.0022 -0.1435 29. (0.00016) RY*( 4) C 1 s( 23.42%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0476 0.0164 -0.4340 0.0164 -0.4340 0.0164 -0.4340 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%)d15.28( 87.52%) 32. (0.00001) RY*( 7) C 1 s( 5.16%)p 1.30( 6.72%)d17.07( 88.12%) 33. (0.00001) RY*( 8) C 1 s( 4.76%)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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0989 -0.1668 -0.0989 37. (0.00007) RY*( 2) H 2 s( 4.56%)p20.93( 95.44%) 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0989 -0.0989 -0.1668 41. (0.00007) RY*( 2) H 3 s( 4.56%)p20.93( 95.44%) 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1668 -0.0989 -0.0989 45. (0.00007) RY*( 2) H 4 s( 4.56%)p20.93( 95.44%) 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( 61.14%)p 0.59( 36.09%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 -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 -0.0022 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 0.0022 -0.1435 51. (0.00016) RY*( 4) C 5 s( 23.42%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0476 -0.0164 0.4340 -0.0164 0.4340 0.0164 -0.4340 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%)d15.28( 87.52%) 54. (0.00001) RY*( 7) C 5 s( 5.16%)p 1.30( 6.72%)d17.07( 88.12%) 55. (0.00001) RY*( 8) C 5 s( 4.76%)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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0989 0.1668 -0.0989 59. (0.00007) RY*( 2) H 6 s( 4.56%)p20.93( 95.44%) 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0989 0.0989 -0.1668 63. (0.00007) RY*( 2) H 7 s( 4.56%)p20.93( 95.44%) 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1668 0.0989 -0.0989 67. (0.00007) RY*( 2) H 8 s( 4.56%)p20.93( 95.44%) 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( 61.14%)p 0.59( 36.09%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 -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 0.0022 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 -0.0022 0.1435 73. (0.00016) RY*( 4) C 9 s( 23.42%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0476 -0.0164 0.4340 0.0164 -0.4340 -0.0164 0.4340 -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%)d15.28( 87.52%) 76. (0.00001) RY*( 7) C 9 s( 5.16%)p 1.30( 6.72%)d17.07( 88.12%) 77. (0.00001) RY*( 8) C 9 s( 4.76%)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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1668 -0.0989 0.0989 81. (0.00007) RY*( 2) H 10 s( 4.56%)p20.93( 95.44%) 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0989 -0.1668 0.0989 85. (0.00007) RY*( 2) H 11 s( 4.56%)p20.93( 95.44%) 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0989 -0.0989 0.1668 89. (0.00007) RY*( 2) H 12 s( 4.56%)p20.93( 95.44%) 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( 61.14%)p 0.59( 36.09%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 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 -0.0022 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 -0.0022 0.1435 95. (0.00016) RY*( 4) C 13 s( 23.42%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0476 0.0164 -0.4340 -0.0164 0.4340 -0.0164 0.4340 -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%)d15.28( 87.52%) 98. (0.00001) RY*( 7) C 13 s( 5.16%)p 1.30( 6.72%)d17.07( 88.12%) 99. (0.00001) RY*( 8) C 13 s( 4.76%)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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0989 0.0989 0.1668 103. (0.00007) RY*( 2) H 14 s( 4.56%)p20.93( 95.44%) 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1668 0.0989 0.0989 107. (0.00007) RY*( 2) H 15 s( 4.56%)p20.93( 95.44%) 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( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0989 0.1668 0.0989 111. (0.00007) RY*( 2) H 16 s( 4.56%)p20.93( 95.44%) 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. (0.00545) RY*( 1) P 17 s( 0.00%)p 1.00( 2.61%)d37.29( 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 -0.1060 -0.1220 0.9869 0.0000 0.0000 0.0000 0.0000 115. (0.00545) RY*( 2) P 17 s( 0.00%)p 1.00( 2.61%)d37.29( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1220 0.0000 0.0000 0.0000 0.0000 0.9869 0.0000 0.0000 0.0000 116. (0.00545) RY*( 3) P 17 s( 0.00%)p 1.00( 2.61%)d37.29( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1060 -0.1220 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 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5005 -0.0117 0.4992 -0.0144 -0.5005 -0.0117 0.0122 -0.0100 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5005 -0.0117 -0.5005 -0.0117 0.4992 -0.0144 -0.0100 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.4992 -0.0144 -0.5005 -0.0117 -0.5005 -0.0117 0.0122 0.0122 -0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 127. (0.04344) BD*( 1) C 1 - P 17 ( 40.44%) 0.6359* C 1 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 0.4989 -0.0092 0.4989 -0.0092 0.4989 -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 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5005 0.0117 -0.4992 0.0144 -0.5005 -0.0117 0.0122 0.0100 -0.0122 0.0051 0.0029 ( 64.78%) -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 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5005 0.0117 0.5005 0.0117 0.4992 -0.0144 -0.0100 -0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -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 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.4992 0.0144 0.5005 0.0117 -0.5005 -0.0117 0.0122 -0.0122 0.0100 -0.0051 0.0029 ( 64.78%) -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( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 -0.4989 0.0092 -0.4989 0.0092 0.4989 -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 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.4992 0.0144 -0.5005 -0.0117 0.5005 0.0117 -0.0122 0.0122 0.0100 -0.0051 0.0029 ( 64.78%) -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 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5005 0.0117 0.4992 -0.0144 0.5005 0.0117 -0.0122 -0.0100 -0.0122 0.0051 0.0029 ( 64.78%) -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 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.5005 0.0117 -0.5005 -0.0117 -0.4992 0.0144 0.0100 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -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( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 -0.4989 0.0092 0.4989 -0.0092 -0.4989 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 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5005 -0.0117 0.5005 0.0117 -0.4992 0.0144 0.0100 -0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0139 0.0100 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.4992 -0.0144 0.5005 0.0117 0.5005 0.0117 -0.0122 -0.0122 -0.0100 -0.0051 0.0029 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 -0.0139 -0.0139 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5005 -0.0117 -0.4992 0.0144 0.5005 0.0117 -0.0122 0.0100 0.0122 0.0051 0.0029 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0100 -0.0139 139. (0.04344) BD*( 1) C 13 - P 17 ( 40.44%) 0.6359* C 13 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 0.4989 -0.0092 -0.4989 0.0092 -0.4989 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 54.5 315.5 54.0 316.6 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 124.8 45.0 123.8 45.0 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 54.5 134.5 54.0 133.4 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 45.5 126.0 46.6 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 224.5 126.0 223.4 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 55.2 135.0 56.2 135.0 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 55.2 315.0 56.2 315.0 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 225.5 126.0 226.6 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 125.5 44.5 126.0 43.4 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 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 5 - 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 1.59 0.82 0.032 4. BD ( 1) C 1 - P 17 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.59 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 1.59 0.82 0.032 5. BD ( 1) C 5 - H 6 /139. BD*( 1) C 13 - 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 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 9. BD ( 1) C 9 - H 10 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 1 - 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 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 13. BD ( 1) C 13 - H 14 /135. BD*( 1) C 9 - 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 /131. BD*( 1) C 5 - 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 1.59 0.82 0.032 16. BD ( 1) C 13 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.59 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 1.59 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 0.71 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.71 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 -0.69145 135(v) 2. BD ( 1) C 1 - H 3 1.98386 -0.69145 131(v) 3. BD ( 1) C 1 - H 4 1.98386 -0.69145 139(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78600 131(g),135(g),139(g),129(v) 133(v),137(v) 5. BD ( 1) C 5 - H 6 1.98386 -0.69145 139(v) 6. BD ( 1) C 5 - H 7 1.98386 -0.69145 127(v) 7. BD ( 1) C 5 - H 8 1.98386 -0.69145 135(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78600 127(g),135(g),139(g),125(v) 132(v),138(v) 9. BD ( 1) C 9 - H 10 1.98386 -0.69145 131(v) 10. BD ( 1) C 9 - H 11 1.98386 -0.69145 127(v) 11. BD ( 1) C 9 - H 12 1.98386 -0.69145 139(v) 12. BD ( 1) C 9 - P 17 1.98030 -0.78600 127(g),131(g),139(g),124(v) 130(v),136(v) 13. BD ( 1) C 13 - H 14 1.98386 -0.69145 135(v) 14. BD ( 1) C 13 - H 15 1.98386 -0.69145 127(v) 15. BD ( 1) C 13 - H 16 1.98386 -0.69145 131(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78600 127(g),131(g),135(g),126(v) 128(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25530 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25530 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25530 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25530 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49195 22. CR ( 2) P 17 1.99865 -7.46614 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96023 24. CR ( 4) P 17 1.99983 -4.96023 25. CR ( 5) P 17 1.99983 -4.96023 26. RY*( 1) C 1 0.00114 0.96547 27. RY*( 2) C 1 0.00094 0.65368 28. RY*( 3) C 1 0.00094 0.65368 29. RY*( 4) C 1 0.00016 0.83854 30. RY*( 5) C 1 0.00001 4.05523 31. RY*( 6) C 1 0.00001 2.03299 32. RY*( 7) C 1 0.00001 2.04845 33. RY*( 8) C 1 0.00001 2.05962 34. RY*( 9) C 1 0.00001 1.74772 35. RY*( 10) C 1 0.00001 1.74768 36. RY*( 1) H 2 0.00059 0.56845 37. RY*( 2) H 2 0.00007 2.06284 38. RY*( 3) H 2 0.00005 2.14035 39. RY*( 4) H 2 0.00000 2.81555 40. RY*( 1) H 3 0.00059 0.56845 41. RY*( 2) H 3 0.00007 2.06284 42. RY*( 3) H 3 0.00005 2.14035 43. RY*( 4) H 3 0.00000 2.81555 44. RY*( 1) H 4 0.00059 0.56845 45. RY*( 2) H 4 0.00007 2.06284 46. RY*( 3) H 4 0.00005 2.14035 47. RY*( 4) H 4 0.00000 2.81555 48. RY*( 1) C 5 0.00114 0.96547 49. RY*( 2) C 5 0.00094 0.65368 50. RY*( 3) C 5 0.00094 0.65368 51. RY*( 4) C 5 0.00016 0.83854 52. RY*( 5) C 5 0.00001 4.05523 53. RY*( 6) C 5 0.00001 2.03299 54. RY*( 7) C 5 0.00001 2.04845 55. RY*( 8) C 5 0.00001 2.05962 56. RY*( 9) C 5 0.00001 1.74772 57. RY*( 10) C 5 0.00001 1.74768 58. RY*( 1) H 6 0.00059 0.56845 59. RY*( 2) H 6 0.00007 2.06284 60. RY*( 3) H 6 0.00005 2.14035 61. RY*( 4) H 6 0.00000 2.81555 62. RY*( 1) H 7 0.00059 0.56845 63. RY*( 2) H 7 0.00007 2.06284 64. RY*( 3) H 7 0.00005 2.14035 65. RY*( 4) H 7 0.00000 2.81555 66. RY*( 1) H 8 0.00059 0.56845 67. RY*( 2) H 8 0.00007 2.06284 68. RY*( 3) H 8 0.00005 2.14035 69. RY*( 4) H 8 0.00000 2.81555 70. RY*( 1) C 9 0.00114 0.96547 71. RY*( 2) C 9 0.00094 0.65368 72. RY*( 3) C 9 0.00094 0.65368 73. RY*( 4) C 9 0.00016 0.83854 74. RY*( 5) C 9 0.00001 4.05523 75. RY*( 6) C 9 0.00001 2.03299 76. RY*( 7) C 9 0.00001 2.04845 77. RY*( 8) C 9 0.00001 2.05962 78. RY*( 9) C 9 0.00001 1.74772 79. RY*( 10) C 9 0.00001 1.74768 80. RY*( 1) H 10 0.00059 0.56845 81. RY*( 2) H 10 0.00007 2.06284 82. RY*( 3) H 10 0.00005 2.14035 83. RY*( 4) H 10 0.00000 2.81555 84. RY*( 1) H 11 0.00059 0.56845 85. RY*( 2) H 11 0.00007 2.06284 86. RY*( 3) H 11 0.00005 2.14035 87. RY*( 4) H 11 0.00000 2.81555 88. RY*( 1) H 12 0.00059 0.56845 89. RY*( 2) H 12 0.00007 2.06284 90. RY*( 3) H 12 0.00005 2.14035 91. RY*( 4) H 12 0.00000 2.81555 92. RY*( 1) C 13 0.00114 0.96547 93. RY*( 2) C 13 0.00094 0.65368 94. RY*( 3) C 13 0.00094 0.65368 95. RY*( 4) C 13 0.00016 0.83854 96. RY*( 5) C 13 0.00001 4.05523 97. RY*( 6) C 13 0.00001 2.03299 98. RY*( 7) C 13 0.00001 2.04845 99. RY*( 8) C 13 0.00001 2.05962 100. RY*( 9) C 13 0.00001 1.74772 101. RY*( 10) C 13 0.00001 1.74768 102. RY*( 1) H 14 0.00059 0.56845 103. RY*( 2) H 14 0.00007 2.06284 104. RY*( 3) H 14 0.00005 2.14035 105. RY*( 4) H 14 0.00000 2.81555 106. RY*( 1) H 15 0.00059 0.56845 107. RY*( 2) H 15 0.00007 2.06284 108. RY*( 3) H 15 0.00005 2.14035 109. RY*( 4) H 15 0.00000 2.81555 110. RY*( 1) H 16 0.00059 0.56845 111. RY*( 2) H 16 0.00007 2.06284 112. RY*( 3) H 16 0.00005 2.14035 113. RY*( 4) H 16 0.00000 2.81555 114. RY*( 1) P 17 0.00545 0.85482 115. RY*( 2) P 17 0.00545 0.85482 116. RY*( 3) P 17 0.00545 0.85482 117. RY*( 4) P 17 0.00448 0.65120 118. RY*( 5) P 17 0.00448 0.65120 119. RY*( 6) P 17 0.00204 0.50086 120. RY*( 7) P 17 0.00048 0.22989 121. RY*( 8) P 17 0.00048 0.22989 122. RY*( 9) P 17 0.00048 0.22989 123. RY*( 10) P 17 0.00000 3.25232 124. BD*( 1) C 1 - H 2 0.00439 0.27757 125. BD*( 1) C 1 - H 3 0.00439 0.27757 126. BD*( 1) C 1 - H 4 0.00439 0.27757 127. BD*( 1) C 1 - P 17 0.04344 0.03206 128. BD*( 1) C 5 - H 6 0.00439 0.27757 129. BD*( 1) C 5 - H 7 0.00439 0.27757 130. BD*( 1) C 5 - H 8 0.00439 0.27757 131. BD*( 1) C 5 - P 17 0.04344 0.03206 132. BD*( 1) C 9 - H 10 0.00439 0.27757 133. BD*( 1) C 9 - H 11 0.00439 0.27757 134. BD*( 1) C 9 - H 12 0.00439 0.27757 135. BD*( 1) C 9 - P 17 0.04344 0.03206 136. BD*( 1) C 13 - H 14 0.00439 0.27757 137. BD*( 1) C 13 - H 15 0.00439 0.27757 138. BD*( 1) C 13 - H 16 0.00439 0.27757 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 0.05027 ( 0.1005%) ------------------------------- 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 --- 0.0030 0.0034 0.0035 26.4145 26.4145 26.4145 Low frequencies --- 161.2036 195.6575 195.6575 Diagonal vibrational polarizability: 3.5275915 3.5275915 3.5275915 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 -- 161.2036 195.6574 195.6574 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0154 0.0231 0.0231 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 -0.02 0.01 -0.01 0.00 0.01 2 1 0.20 0.00 -0.20 0.04 -0.04 -0.04 -0.30 0.00 0.30 3 1 -0.20 0.20 0.00 -0.02 0.02 0.02 0.29 -0.29 0.02 4 1 0.00 -0.20 0.20 0.02 -0.06 0.06 -0.01 0.28 -0.28 5 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.02 -0.01 6 1 -0.20 0.00 -0.20 -0.30 0.00 -0.30 -0.04 -0.04 -0.05 7 1 0.20 -0.20 0.00 0.27 -0.27 -0.02 0.06 -0.06 -0.02 8 1 0.00 0.20 0.20 -0.02 0.28 0.28 0.02 0.02 0.03 9 6 0.00 0.00 0.00 0.01 0.02 0.01 -0.01 0.00 0.01 10 1 0.00 -0.20 -0.20 0.02 0.06 0.05 -0.02 -0.27 -0.27 11 1 -0.20 0.00 0.20 0.04 0.04 -0.04 -0.29 0.00 0.29 12 1 0.20 0.20 0.00 -0.02 -0.02 0.02 0.27 0.27 0.02 13 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.02 -0.01 14 1 -0.20 -0.20 0.00 0.28 0.28 -0.02 0.05 0.05 -0.02 15 1 0.00 0.20 -0.20 -0.02 -0.28 0.28 0.01 -0.01 0.01 16 1 0.20 0.00 0.20 -0.30 0.00 -0.30 -0.03 0.04 -0.04 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 -- 195.6574 223.1459 223.1459 Red. masses -- 1.0255 2.3420 2.3420 Frc consts -- 0.0231 0.0687 0.0687 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.07 0.14 -0.07 -0.12 0.00 0.12 2 1 0.17 0.00 -0.17 0.00 0.29 0.00 -0.17 0.00 0.17 3 1 -0.20 0.20 0.03 -0.15 0.15 -0.15 -0.08 0.09 0.25 4 1 -0.03 -0.20 0.20 -0.15 0.15 -0.15 -0.25 -0.09 0.09 5 6 -0.01 0.00 -0.01 0.07 -0.14 -0.07 0.12 0.00 0.12 6 1 0.19 0.00 0.19 0.00 -0.29 0.00 0.17 0.00 0.17 7 1 -0.21 0.21 -0.03 0.15 -0.15 -0.15 0.08 -0.09 0.25 8 1 -0.03 -0.21 -0.22 0.15 -0.15 -0.15 0.25 0.09 0.09 9 6 0.01 0.00 -0.01 0.07 0.14 0.07 0.12 0.00 -0.12 10 1 0.03 -0.22 -0.22 0.15 0.15 0.15 0.25 -0.09 -0.09 11 1 -0.19 0.00 0.19 0.00 0.29 0.00 0.17 0.00 -0.17 12 1 0.22 0.22 -0.03 0.15 0.15 0.15 0.08 0.09 -0.25 13 6 0.01 0.00 0.01 -0.07 -0.14 0.07 -0.12 0.00 -0.12 14 1 0.21 0.21 0.03 -0.15 -0.15 0.15 -0.08 -0.09 -0.25 15 1 0.03 -0.21 0.21 -0.15 -0.15 0.15 -0.25 0.09 -0.09 16 1 -0.18 0.00 -0.18 0.00 -0.29 0.00 -0.17 0.00 -0.17 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 -- 271.1313 271.1313 271.1313 Red. masses -- 2.4781 2.4781 2.4781 Frc consts -- 0.1073 0.1073 0.1073 IR Inten -- 1.7701 1.7701 1.7701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.05 -0.10 0.03 0.14 0.03 -0.11 0.00 0.11 2 1 0.00 0.25 0.00 0.10 0.28 0.10 -0.18 0.00 0.18 3 1 -0.20 0.06 -0.19 -0.05 0.14 -0.04 -0.04 0.14 0.31 4 1 -0.19 0.06 -0.20 -0.05 0.14 -0.04 -0.31 -0.14 0.04 5 6 -0.10 0.05 0.10 -0.11 0.00 -0.10 0.03 0.14 -0.03 6 1 0.00 0.25 0.01 -0.18 0.01 -0.18 0.10 0.27 -0.10 7 1 -0.20 0.06 0.20 -0.05 0.14 -0.31 -0.04 0.14 0.04 8 1 -0.19 0.06 0.20 -0.32 -0.14 -0.04 -0.04 0.14 0.04 9 6 0.10 0.05 0.10 0.03 -0.14 0.04 -0.11 0.00 0.11 10 1 0.19 0.06 0.20 -0.04 -0.14 -0.04 -0.31 0.14 0.05 11 1 0.00 0.26 0.00 0.10 -0.27 0.10 -0.18 0.00 0.18 12 1 0.20 0.06 0.19 -0.04 -0.14 -0.04 -0.04 -0.14 0.31 13 6 0.10 0.05 -0.10 -0.10 0.00 -0.11 0.03 -0.14 -0.03 14 1 0.20 0.06 -0.19 -0.04 -0.14 -0.32 -0.04 -0.14 0.04 15 1 0.20 0.06 -0.20 -0.31 0.14 -0.05 -0.04 -0.14 0.04 16 1 0.01 0.25 0.00 -0.18 0.00 -0.18 0.10 -0.27 -0.10 17 15 0.00 -0.13 0.00 0.09 0.00 0.09 0.09 0.00 -0.09 10 11 12 A1 T2 T2 Frequencies -- 614.0257 755.8954 755.8954 Red. masses -- 3.9115 3.5933 3.5933 Frc consts -- 0.8689 1.2097 1.2097 IR Inten -- 0.0000 4.2841 4.2841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.15 -0.15 -0.07 -0.01 -0.07 0.18 0.19 0.18 2 1 -0.14 -0.14 -0.14 -0.19 -0.25 -0.19 0.15 0.13 0.15 3 1 -0.14 -0.14 -0.14 0.07 -0.04 0.05 0.22 0.19 0.21 4 1 -0.14 -0.14 -0.14 0.06 -0.03 0.08 0.21 0.19 0.22 5 6 0.15 0.15 -0.15 -0.13 -0.07 0.10 0.01 0.03 -0.08 6 1 0.14 0.14 -0.14 -0.19 -0.26 0.24 0.14 0.10 -0.02 7 1 0.14 0.14 -0.14 -0.03 -0.14 0.08 -0.08 -0.11 0.16 8 1 0.14 0.14 -0.14 0.05 -0.03 -0.03 0.18 0.18 -0.09 9 6 0.15 -0.15 0.15 0.17 -0.13 0.17 0.09 -0.14 0.09 10 1 0.14 -0.14 0.14 0.10 -0.15 0.09 0.19 -0.12 0.21 11 1 0.14 -0.14 0.14 0.24 -0.28 0.24 -0.01 0.07 -0.01 12 1 0.14 -0.14 0.14 0.08 -0.15 0.09 0.21 -0.12 0.19 13 6 -0.15 0.15 0.15 0.11 -0.07 -0.13 -0.08 0.03 0.01 14 1 -0.14 0.14 0.14 -0.02 -0.04 0.04 -0.09 0.18 0.18 15 1 -0.14 0.14 0.14 0.09 -0.15 -0.04 0.16 -0.11 -0.08 16 1 -0.14 0.14 0.14 0.24 -0.27 -0.19 -0.02 0.10 0.14 17 15 0.00 0.00 0.00 -0.05 0.17 -0.04 -0.12 -0.06 -0.12 13 14 15 T2 T1 T1 Frequencies -- 755.8954 823.8840 823.8840 Red. masses -- 3.5933 1.1711 1.1711 Frc consts -- 1.2097 0.4684 0.4684 IR Inten -- 4.2841 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.04 -0.06 0.02 -0.02 -0.02 0.04 2 1 0.07 0.01 -0.06 0.19 0.32 0.23 0.13 0.10 0.00 3 1 -0.09 -0.16 -0.18 -0.19 0.05 -0.11 -0.13 -0.14 -0.21 4 1 0.18 0.16 0.09 -0.21 -0.05 -0.23 0.11 0.14 0.00 5 6 0.14 0.18 -0.14 -0.04 0.02 -0.02 0.02 -0.06 -0.04 6 1 0.08 0.04 -0.08 0.00 -0.10 0.13 0.23 0.32 -0.19 7 1 0.23 0.17 -0.22 0.00 -0.14 0.11 -0.23 -0.05 0.21 8 1 0.22 0.17 -0.23 0.21 0.14 -0.13 -0.11 0.04 0.19 9 6 -0.04 0.00 0.03 0.04 0.06 0.02 -0.02 0.02 0.04 10 1 0.18 -0.15 0.09 -0.21 0.05 -0.23 0.11 -0.14 0.00 11 1 0.06 0.01 -0.07 0.19 -0.32 0.23 0.13 -0.10 0.00 12 1 -0.09 0.16 -0.19 -0.19 -0.05 -0.11 -0.14 0.14 -0.21 13 6 0.14 -0.18 -0.14 -0.04 -0.02 -0.02 0.02 0.06 -0.04 14 1 0.23 -0.16 -0.22 0.00 0.14 0.11 -0.23 0.05 0.21 15 1 0.21 -0.16 -0.23 0.21 -0.14 -0.13 -0.11 -0.05 0.19 16 1 0.07 -0.03 -0.07 0.00 0.10 0.13 0.23 -0.32 -0.19 17 15 -0.12 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 823.8840 973.4292 973.4292 Red. masses -- 1.1711 1.2985 1.2985 Frc consts -- 0.4684 0.7250 0.7250 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.04 0.06 0.00 -0.06 0.03 -0.07 0.03 2 1 0.11 0.00 -0.11 -0.10 0.00 0.10 0.19 0.26 0.19 3 1 -0.11 -0.21 -0.24 0.12 0.22 0.23 -0.18 -0.01 -0.13 4 1 0.24 0.21 0.11 -0.23 -0.22 -0.12 -0.13 -0.01 -0.18 5 6 -0.04 0.00 -0.04 -0.06 0.00 -0.06 -0.03 0.07 0.03 6 1 0.11 0.00 0.11 0.10 0.00 0.10 -0.19 -0.26 0.19 7 1 -0.11 -0.21 0.24 -0.12 -0.22 0.23 0.18 0.01 -0.13 8 1 0.24 0.21 -0.11 0.23 0.22 -0.12 0.13 0.01 -0.18 9 6 0.04 0.00 -0.04 -0.06 0.00 0.06 -0.03 -0.07 -0.03 10 1 -0.24 0.21 -0.11 0.23 -0.22 0.12 0.13 -0.01 0.18 11 1 -0.11 0.00 0.11 0.10 0.00 -0.10 -0.19 0.26 -0.19 12 1 0.11 -0.21 0.24 -0.12 0.22 -0.23 0.18 -0.01 0.13 13 6 0.04 0.00 0.04 0.06 0.00 0.06 0.03 0.07 -0.03 14 1 0.11 -0.21 -0.24 0.12 -0.22 -0.23 -0.18 0.01 0.13 15 1 -0.24 0.21 0.11 -0.23 0.22 0.12 -0.13 0.01 0.18 16 1 -0.11 0.00 -0.11 -0.10 0.00 -0.10 0.19 -0.26 -0.19 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 -- 1013.2784 1013.2784 1013.2784 Red. masses -- 1.5923 1.5923 1.5923 Frc consts -- 0.9632 0.9632 0.9632 IR Inten -- 77.7079 77.7079 77.7079 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.07 -0.04 0.08 -0.01 0.04 -0.03 0.04 2 1 -0.17 -0.05 0.10 -0.14 -0.23 -0.20 0.15 0.20 0.15 3 1 0.17 0.26 0.29 0.18 -0.05 0.09 -0.11 0.03 -0.06 4 1 -0.23 -0.26 -0.08 0.20 0.06 0.23 -0.05 0.03 -0.11 5 6 0.03 -0.01 -0.03 -0.03 0.08 0.03 0.07 0.00 0.07 6 1 0.12 0.16 -0.12 -0.19 -0.27 0.20 -0.15 -0.01 -0.14 7 1 -0.07 0.03 0.03 0.22 0.00 -0.15 0.13 0.27 -0.27 8 1 -0.03 0.03 0.07 0.16 0.01 -0.23 -0.26 -0.27 0.12 9 6 0.07 0.02 -0.07 0.01 0.08 0.04 0.04 0.03 0.04 10 1 -0.29 0.26 -0.17 -0.09 -0.05 -0.17 -0.06 -0.03 -0.12 11 1 -0.10 -0.05 0.17 0.19 -0.22 0.13 0.16 -0.21 0.16 12 1 0.08 -0.26 0.23 -0.23 0.07 -0.20 -0.12 -0.03 -0.07 13 6 0.04 0.05 -0.04 0.01 0.07 -0.02 0.07 0.00 0.07 14 1 -0.15 -0.03 0.09 -0.18 0.02 0.14 0.12 -0.27 -0.26 15 1 -0.09 -0.03 0.15 -0.12 0.01 0.18 -0.27 0.27 0.13 16 1 0.19 -0.25 -0.19 0.14 -0.18 -0.13 -0.14 0.00 -0.14 17 15 -0.07 -0.02 0.07 0.02 -0.09 -0.01 -0.07 0.00 -0.07 22 23 24 T2 T2 T2 Frequencies -- 1361.9100 1361.9100 1361.9100 Red. masses -- 1.2053 1.2053 1.2053 Frc consts -- 1.3171 1.3171 1.3171 IR Inten -- 20.9482 20.9482 20.9482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 0.01 0.02 0.02 0.05 0.05 0.05 2 1 0.12 0.27 0.11 -0.03 -0.11 -0.06 -0.14 -0.30 -0.13 3 1 0.13 0.11 0.27 -0.04 -0.06 -0.11 -0.12 -0.14 -0.31 4 1 0.27 0.11 0.13 -0.11 -0.04 -0.05 -0.30 -0.14 -0.12 5 6 0.00 0.00 -0.01 -0.05 -0.04 0.05 0.05 0.05 -0.05 6 1 0.01 -0.02 0.03 0.12 0.28 -0.12 -0.14 -0.31 0.13 7 1 0.00 -0.02 0.02 0.13 0.11 -0.28 -0.13 -0.14 0.32 8 1 -0.03 0.00 0.01 0.28 0.11 -0.13 -0.32 -0.15 0.12 9 6 -0.06 0.06 -0.06 0.00 0.00 0.00 -0.02 0.03 -0.02 10 1 0.39 -0.17 0.17 -0.01 -0.01 -0.01 0.16 -0.08 0.05 11 1 0.17 -0.39 0.17 0.01 0.01 -0.02 0.07 -0.15 0.07 12 1 0.18 -0.16 0.39 0.00 0.01 0.00 0.05 -0.08 0.16 13 6 -0.02 0.02 0.01 -0.06 0.06 0.06 -0.02 0.03 0.02 14 1 0.05 -0.03 -0.10 0.17 -0.16 -0.38 0.05 -0.08 -0.15 15 1 0.10 -0.05 -0.03 0.38 -0.16 -0.17 0.15 -0.07 -0.05 16 1 0.06 -0.10 -0.03 0.16 -0.39 -0.17 0.06 -0.14 -0.07 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 -- 1389.0773 1454.2957 1454.2957 Red. masses -- 1.1843 1.0489 1.0489 Frc consts -- 1.3464 1.3071 1.3071 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 0.01 -0.03 0.02 0.02 -0.01 -0.01 2 1 0.11 0.24 0.11 0.00 -0.18 -0.14 -0.20 -0.08 0.14 3 1 0.11 0.11 0.24 -0.16 0.26 0.13 -0.21 0.17 -0.05 4 1 0.24 0.11 0.11 0.05 0.31 -0.27 0.13 0.08 0.02 5 6 0.04 0.04 -0.04 -0.01 -0.01 -0.02 -0.02 0.03 0.01 6 1 -0.11 -0.24 0.11 0.14 -0.08 0.20 0.14 0.18 0.00 7 1 -0.11 -0.11 0.24 0.02 0.08 -0.13 0.26 -0.30 0.05 8 1 -0.24 -0.11 0.11 -0.05 0.17 0.21 -0.13 -0.26 -0.16 9 6 0.04 -0.04 0.04 0.01 0.03 0.02 0.02 0.01 -0.01 10 1 -0.24 0.11 -0.11 0.05 -0.30 -0.26 0.13 -0.08 0.02 11 1 -0.11 0.24 -0.11 0.00 0.18 -0.14 -0.20 0.08 0.13 12 1 -0.11 0.11 -0.24 -0.16 -0.26 0.13 -0.21 -0.17 -0.05 13 6 -0.04 0.04 0.04 -0.01 0.01 -0.02 -0.02 -0.03 0.01 14 1 0.11 -0.11 -0.24 0.02 -0.08 -0.13 0.27 0.31 0.05 15 1 0.24 -0.11 -0.11 -0.05 -0.17 0.21 -0.13 0.26 -0.16 16 1 0.11 -0.24 -0.11 0.13 0.08 0.20 0.14 -0.18 0.00 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 -- 1454.2957 1461.7574 1461.7574 Red. masses -- 1.0489 1.0431 1.0431 Frc consts -- 1.3071 1.3132 1.3132 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.02 0.00 -0.02 -0.01 0.02 -0.01 2 1 0.26 0.00 -0.25 -0.25 0.00 0.26 0.07 0.17 0.06 3 1 0.18 -0.08 0.14 -0.18 0.07 -0.14 0.19 -0.25 -0.08 4 1 -0.14 0.07 -0.18 0.14 -0.07 0.19 -0.08 -0.25 0.19 5 6 -0.02 0.00 -0.02 -0.02 0.00 -0.02 0.01 -0.02 -0.01 6 1 0.26 0.00 0.25 0.25 0.00 0.26 -0.07 -0.17 0.06 7 1 0.18 -0.08 -0.14 0.18 -0.07 -0.14 -0.19 0.25 -0.08 8 1 -0.14 0.07 0.18 -0.14 0.07 0.19 0.08 0.25 0.19 9 6 0.02 0.00 -0.02 -0.02 0.00 0.02 0.01 0.02 0.01 10 1 0.14 0.08 0.18 -0.14 -0.07 -0.19 0.08 -0.25 -0.19 11 1 -0.26 0.00 0.26 0.25 0.00 -0.26 -0.07 0.17 -0.06 12 1 -0.18 -0.07 -0.14 0.18 0.07 0.14 -0.19 -0.25 0.08 13 6 0.02 0.00 0.02 0.02 0.00 0.02 -0.01 -0.02 0.01 14 1 -0.18 -0.07 0.14 -0.18 -0.07 0.14 0.19 0.25 0.08 15 1 0.14 0.08 -0.18 0.14 0.07 -0.19 -0.08 0.25 -0.19 16 1 -0.26 0.00 -0.26 -0.25 0.00 -0.26 0.07 -0.17 -0.06 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 -- 1481.2221 1481.2221 1481.2221 Red. masses -- 1.0410 1.0410 1.0410 Frc consts -- 1.3457 1.3457 1.3457 IR Inten -- 25.5261 25.5261 25.5261 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.01 -0.02 0.00 0.01 -0.02 0.01 2 1 -0.30 0.01 0.31 -0.06 -0.12 -0.03 -0.08 -0.18 -0.07 3 1 -0.22 0.07 -0.19 -0.14 0.20 0.07 -0.19 0.24 0.07 4 1 0.18 -0.09 0.24 0.09 0.19 -0.12 0.08 0.24 -0.18 5 6 0.00 -0.02 -0.01 0.02 0.00 0.02 0.01 -0.02 -0.01 6 1 -0.03 -0.10 0.05 -0.31 -0.01 -0.30 -0.06 -0.18 0.09 7 1 -0.11 0.18 -0.08 -0.24 0.10 0.18 -0.18 0.25 -0.09 8 1 0.07 0.18 0.13 0.19 -0.06 -0.21 0.07 0.26 0.20 9 6 0.02 0.00 -0.02 0.01 0.02 0.00 -0.01 -0.02 -0.01 10 1 0.18 0.08 0.23 0.08 -0.17 -0.11 -0.08 0.26 0.20 11 1 -0.31 0.00 0.31 -0.05 0.10 -0.03 0.07 -0.19 0.08 12 1 -0.23 -0.08 -0.18 -0.12 -0.18 0.06 0.19 0.26 -0.08 13 6 0.00 0.02 -0.01 0.02 0.00 0.02 -0.01 -0.02 0.01 14 1 -0.12 -0.19 -0.08 -0.22 -0.08 0.18 0.19 0.25 0.07 15 1 0.07 -0.19 0.14 0.18 0.08 -0.23 -0.08 0.24 -0.17 16 1 -0.03 0.11 0.06 -0.31 0.00 -0.31 0.09 -0.18 -0.06 17 15 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 0.00 34 35 36 T2 T2 T2 Frequencies -- 3063.2517 3063.2517 3063.2517 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7115 5.7115 5.7115 IR Inten -- 4.8788 4.8788 4.8788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.02 0.02 0.02 0.00 0.00 0.00 2 1 0.15 -0.15 0.15 -0.24 0.25 -0.24 0.00 0.00 0.00 3 1 0.14 0.14 -0.15 -0.25 -0.25 0.25 0.00 0.00 0.00 4 1 -0.15 0.14 0.14 0.25 -0.25 -0.25 0.01 -0.01 -0.01 5 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.02 0.02 -0.02 6 1 0.16 -0.17 -0.16 -0.01 0.01 0.01 -0.23 0.24 0.23 7 1 0.16 0.16 0.16 -0.01 -0.01 -0.01 -0.24 -0.24 -0.24 8 1 -0.16 0.16 -0.16 0.02 -0.02 0.02 0.24 -0.24 0.24 9 6 0.02 -0.01 0.02 0.02 -0.02 0.02 0.00 0.00 0.00 10 1 0.19 0.18 -0.18 0.23 0.22 -0.22 0.00 0.00 0.00 11 1 -0.19 -0.19 -0.19 -0.22 -0.22 -0.22 0.00 0.00 0.00 12 1 -0.18 0.18 0.19 -0.22 0.22 0.23 0.01 -0.01 -0.01 13 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.02 14 1 -0.17 0.17 -0.17 0.02 -0.02 0.02 -0.23 0.23 -0.24 15 1 0.17 0.17 0.17 -0.01 -0.01 -0.01 0.24 0.23 0.23 16 1 -0.17 -0.17 0.17 0.01 0.02 -0.01 -0.23 -0.23 0.23 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 -- 3065.3665 3156.5535 3156.5535 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7206 6.4916 6.4916 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 0.00 0.03 -0.02 0.04 -0.02 2 1 -0.17 0.17 -0.17 -0.01 0.00 0.01 0.24 -0.23 0.24 3 1 -0.17 -0.17 0.17 0.20 0.21 -0.20 -0.12 -0.11 0.12 4 1 0.17 -0.17 -0.17 0.20 -0.21 -0.20 0.12 -0.11 -0.12 5 6 -0.01 -0.01 0.01 0.03 0.00 0.03 0.02 -0.04 -0.02 6 1 0.17 -0.17 -0.17 0.01 0.00 0.01 -0.24 0.23 0.24 7 1 0.17 0.17 0.17 -0.20 -0.21 -0.20 0.12 0.11 0.12 8 1 -0.17 0.17 -0.17 -0.20 0.21 -0.20 -0.12 0.11 -0.12 9 6 -0.01 0.01 -0.01 0.03 0.00 -0.03 0.02 0.04 0.02 10 1 -0.17 -0.17 0.17 -0.20 -0.21 0.20 -0.12 -0.11 0.12 11 1 0.17 0.17 0.17 0.01 0.00 -0.01 -0.24 -0.23 -0.24 12 1 0.17 -0.17 -0.17 -0.20 0.21 0.20 0.12 -0.11 -0.12 13 6 0.01 -0.01 -0.01 -0.03 0.00 -0.03 -0.02 -0.04 0.02 14 1 -0.17 0.17 -0.17 0.20 -0.21 0.20 -0.12 0.11 -0.12 15 1 0.17 0.17 0.17 0.20 0.21 0.20 0.12 0.11 0.12 16 1 -0.17 -0.17 0.17 -0.01 0.00 -0.01 0.24 0.23 -0.24 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 -- 3157.0469 3157.0469 3157.0469 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4817 6.4817 6.4817 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.02 0.02 0.01 -0.03 0.03 0.00 -0.03 2 1 -0.28 0.28 -0.28 0.06 -0.05 0.05 0.01 0.00 -0.01 3 1 0.12 0.11 -0.11 -0.17 -0.17 0.17 -0.20 -0.21 0.20 4 1 -0.17 0.16 0.18 -0.11 0.12 0.11 -0.20 0.21 0.20 5 6 -0.03 0.01 -0.02 -0.02 0.05 0.03 0.03 0.00 0.03 6 1 0.05 -0.05 -0.06 0.29 -0.28 -0.28 0.01 0.00 0.01 7 1 0.11 0.12 0.11 -0.18 -0.16 -0.17 -0.20 -0.21 -0.20 8 1 0.17 -0.17 0.17 0.11 -0.11 0.12 -0.20 0.21 -0.20 9 6 0.03 0.05 0.02 0.02 -0.01 -0.03 -0.03 0.00 0.03 10 1 -0.17 -0.16 0.18 -0.11 -0.12 0.11 0.20 0.21 -0.20 11 1 -0.28 -0.28 -0.29 0.06 0.05 0.05 -0.01 0.00 0.01 12 1 0.12 -0.11 -0.11 -0.17 0.17 0.17 0.20 -0.21 -0.20 13 6 -0.03 -0.01 -0.02 -0.02 -0.05 0.03 -0.03 0.00 -0.03 14 1 0.11 -0.12 0.11 -0.18 0.16 -0.17 0.20 -0.21 0.20 15 1 0.17 0.17 0.17 0.11 0.11 0.12 0.20 0.21 0.20 16 1 0.05 0.05 -0.06 0.28 0.28 -0.28 -0.01 0.00 -0.01 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 -- 3159.0167 3159.0167 3159.0167 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4946 6.4946 6.4946 IR Inten -- 3.7181 3.7181 3.7181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 -0.02 -0.02 0.04 0.02 -0.04 0.02 2 1 0.10 -0.10 0.11 -0.12 0.12 -0.11 -0.24 0.24 -0.24 3 1 0.13 0.14 -0.13 0.22 0.22 -0.22 0.13 0.12 -0.12 4 1 0.23 -0.24 -0.23 0.11 -0.12 -0.11 -0.12 0.12 0.13 5 6 -0.04 0.02 -0.02 0.02 0.02 0.04 0.02 -0.04 -0.02 6 1 0.11 -0.11 -0.12 0.13 -0.12 -0.12 -0.23 0.23 0.24 7 1 0.11 0.12 0.11 -0.24 -0.24 -0.24 0.12 0.10 0.11 8 1 0.22 -0.22 0.22 -0.12 0.13 -0.12 -0.13 0.13 -0.14 9 6 -0.04 -0.02 0.02 -0.02 0.02 0.04 -0.02 -0.04 -0.02 10 1 0.24 0.24 -0.24 0.10 0.11 -0.10 0.11 0.11 -0.12 11 1 0.12 0.12 0.13 -0.14 -0.13 -0.13 0.23 0.22 0.23 12 1 0.12 -0.13 -0.12 0.23 -0.23 -0.23 -0.12 0.11 0.12 13 6 -0.04 -0.02 -0.02 0.02 -0.02 0.04 -0.02 -0.04 0.02 14 1 0.10 -0.11 0.10 -0.24 0.24 -0.23 -0.14 0.13 -0.13 15 1 0.23 0.23 0.23 -0.13 -0.14 -0.13 0.11 0.10 0.11 16 1 0.13 0.13 -0.14 0.11 0.11 -0.10 0.23 0.23 -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 -- 545.57796 545.57796 545.57796 X 0.84433 0.00000 -0.53582 Y 0.53582 0.00000 0.84433 Z 0.00000 1.00000 0.00000 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): 3.30794 3.30794 3.30794 Zero-point vibrational energy 401163.0 (Joules/Mol) 95.88025 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 231.94 281.51 281.51 281.51 321.06 (Kelvin) 321.06 390.10 390.10 390.10 883.44 1087.56 1087.56 1087.56 1185.38 1185.38 1185.38 1400.55 1400.55 1457.88 1457.88 1457.88 1959.48 1959.48 1959.48 1998.57 2092.40 2092.40 2092.40 2103.14 2103.14 2131.15 2131.15 2131.15 4407.33 4407.33 4407.33 4410.37 4541.57 4541.57 4542.28 4542.28 4542.28 4545.11 4545.11 4545.11 Zero-point correction= 0.152795 (Hartree/Particle) Thermal correction to Energy= 0.161287 Thermal correction to Enthalpy= 0.162232 Thermal correction to Gibbs Free Energy= 0.123663 Sum of electronic and zero-point Energies= -500.674235 Sum of electronic and thermal Energies= -500.665743 Sum of electronic and thermal Enthalpies= -500.664799 Sum of electronic and thermal Free Energies= -500.703368 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.209 30.248 81.175 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.649 Vibrational 99.432 24.286 20.087 Vibration 1 0.622 1.890 2.536 Vibration 2 0.636 1.846 2.174 Vibration 3 0.636 1.846 2.174 Vibration 4 0.636 1.846 2.174 Vibration 5 0.649 1.806 1.933 Vibration 6 0.649 1.806 1.933 Vibration 7 0.675 1.726 1.589 Vibration 8 0.675 1.726 1.589 Vibration 9 0.675 1.726 1.589 Vibration 10 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.131607D-56 -56.880723 -130.972704 Total V=0 0.251135D+14 13.399908 30.854428 Vib (Bot) 0.320498D-68 -68.494175 -157.713665 Vib (Bot) 1 0.125364D+01 0.098171 0.226048 Vib (Bot) 2 0.102078D+01 0.008932 0.020566 Vib (Bot) 3 0.102078D+01 0.008932 0.020566 Vib (Bot) 4 0.102078D+01 0.008932 0.020566 Vib (Bot) 5 0.885257D+00 -0.052931 -0.121878 Vib (Bot) 6 0.885257D+00 -0.052931 -0.121878 Vib (Bot) 7 0.712385D+00 -0.147285 -0.339137 Vib (Bot) 8 0.712385D+00 -0.147285 -0.339137 Vib (Bot) 9 0.712385D+00 -0.147285 -0.339137 Vib (Bot) 10 0.239667D+00 -0.620391 -1.428503 Vib (V=0) 0.611584D+02 1.786456 4.113467 Vib (V=0) 1 0.184967D+01 0.267094 0.615006 Vib (V=0) 2 0.163666D+01 0.213958 0.492656 Vib (V=0) 3 0.163666D+01 0.213958 0.492656 Vib (V=0) 4 0.163666D+01 0.213958 0.492656 Vib (V=0) 5 0.151670D+01 0.180900 0.416537 Vib (V=0) 6 0.151670D+01 0.180900 0.416537 Vib (V=0) 7 0.137034D+01 0.136828 0.315059 Vib (V=0) 8 0.137034D+01 0.136828 0.315059 Vib (V=0) 9 0.137034D+01 0.136828 0.315059 Vib (V=0) 10 0.105447D+01 0.023036 0.053041 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120213D+05 4.079950 9.394433 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035968 -0.000035968 -0.000035968 2 1 -0.000025608 0.000010392 -0.000025608 3 1 -0.000025608 -0.000025608 0.000010392 4 1 0.000010392 -0.000025608 -0.000025608 5 6 0.000035968 0.000035968 -0.000035968 6 1 0.000025608 -0.000010392 -0.000025608 7 1 0.000025608 0.000025608 0.000010392 8 1 -0.000010392 0.000025608 -0.000025608 9 6 0.000035968 -0.000035968 0.000035968 10 1 -0.000010392 -0.000025608 0.000025608 11 1 0.000025608 0.000010392 0.000025608 12 1 0.000025608 -0.000025608 -0.000010392 13 6 -0.000035968 0.000035968 0.000035968 14 1 -0.000025608 0.000025608 -0.000010392 15 1 0.000010392 0.000025608 0.000025608 16 1 -0.000025608 -0.000010392 0.000025608 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035968 RMS 0.000025267 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 --- 0.00099 0.00153 0.00153 0.00153 0.00424 Eigenvalues --- 0.00424 0.00725 0.00725 0.00725 0.03885 Eigenvalues --- 0.03885 0.03885 0.03918 0.05246 0.05246 Eigenvalues --- 0.05246 0.06197 0.06197 0.09892 0.09892 Eigenvalues --- 0.09892 0.10178 0.10178 0.10178 0.11146 Eigenvalues --- 0.11146 0.16001 0.16001 0.16001 0.20338 Eigenvalues --- 0.35770 0.35770 0.35770 0.56666 0.64974 Eigenvalues --- 0.64974 0.64974 0.72700 0.72700 0.72700 Eigenvalues --- 0.83511 0.83511 0.83511 0.86487 0.86487 Angle between quadratic step and forces= 40.04 degrees. ClnCor: largest displacement from symmetrization is 5.86D-11 for atom 10. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.14D-16 for atom 1. 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 1.98207 -0.00004 0.00000 -0.00035 -0.00035 1.98172 Y1 1.98207 -0.00004 0.00000 -0.00035 -0.00035 1.98172 Z1 1.98207 -0.00004 0.00000 -0.00035 -0.00035 1.98172 X2 3.18168 -0.00003 0.00000 -0.00043 -0.00043 3.18125 Y2 0.80279 0.00001 0.00000 -0.00034 -0.00034 0.80245 Z2 3.18168 -0.00003 0.00000 -0.00043 -0.00043 3.18125 X3 3.18168 -0.00003 0.00000 -0.00043 -0.00043 3.18125 Y3 3.18168 -0.00003 0.00000 -0.00043 -0.00043 3.18125 Z3 0.80279 0.00001 0.00000 -0.00034 -0.00034 0.80245 X4 0.80279 0.00001 0.00000 -0.00034 -0.00034 0.80245 Y4 3.18168 -0.00003 0.00000 -0.00043 -0.00043 3.18125 Z4 3.18168 -0.00003 0.00000 -0.00043 -0.00043 3.18125 X5 -1.98207 0.00004 0.00000 0.00035 0.00035 -1.98172 Y5 -1.98207 0.00004 0.00000 0.00035 0.00035 -1.98172 Z5 1.98207 -0.00004 0.00000 -0.00035 -0.00035 1.98172 X6 -3.18168 0.00003 0.00000 0.00043 0.00043 -3.18125 Y6 -0.80279 -0.00001 0.00000 0.00034 0.00034 -0.80245 Z6 3.18168 -0.00003 0.00000 -0.00043 -0.00043 3.18125 X7 -3.18168 0.00003 0.00000 0.00043 0.00043 -3.18125 Y7 -3.18168 0.00003 0.00000 0.00043 0.00043 -3.18125 Z7 0.80279 0.00001 0.00000 -0.00034 -0.00034 0.80245 X8 -0.80279 -0.00001 0.00000 0.00034 0.00034 -0.80245 Y8 -3.18168 0.00003 0.00000 0.00043 0.00043 -3.18125 Z8 3.18168 -0.00003 0.00000 -0.00043 -0.00043 3.18125 X9 -1.98207 0.00004 0.00000 0.00035 0.00035 -1.98172 Y9 1.98207 -0.00004 0.00000 -0.00035 -0.00035 1.98172 Z9 -1.98207 0.00004 0.00000 0.00035 0.00035 -1.98172 X10 -0.80279 -0.00001 0.00000 0.00034 0.00034 -0.80245 Y10 3.18168 -0.00003 0.00000 -0.00043 -0.00043 3.18125 Z10 -3.18168 0.00003 0.00000 0.00043 0.00043 -3.18125 X11 -3.18168 0.00003 0.00000 0.00043 0.00043 -3.18125 Y11 0.80279 0.00001 0.00000 -0.00034 -0.00034 0.80245 Z11 -3.18168 0.00003 0.00000 0.00043 0.00043 -3.18125 X12 -3.18168 0.00003 0.00000 0.00043 0.00043 -3.18125 Y12 3.18168 -0.00003 0.00000 -0.00043 -0.00043 3.18125 Z12 -0.80279 -0.00001 0.00000 0.00034 0.00034 -0.80245 X13 1.98207 -0.00004 0.00000 -0.00035 -0.00035 1.98172 Y13 -1.98207 0.00004 0.00000 0.00035 0.00035 -1.98172 Z13 -1.98207 0.00004 0.00000 0.00035 0.00035 -1.98172 X14 3.18168 -0.00003 0.00000 -0.00043 -0.00043 3.18125 Y14 -3.18168 0.00003 0.00000 0.00043 0.00043 -3.18125 Z14 -0.80279 -0.00001 0.00000 0.00034 0.00034 -0.80245 X15 0.80279 0.00001 0.00000 -0.00034 -0.00034 0.80245 Y15 -3.18168 0.00003 0.00000 0.00043 0.00043 -3.18125 Z15 -3.18168 0.00003 0.00000 0.00043 0.00043 -3.18125 X16 3.18168 -0.00003 0.00000 -0.00043 -0.00043 3.18125 Y16 -0.80279 -0.00001 0.00000 0.00034 0.00034 -0.80245 Z16 -3.18168 0.00003 0.00000 0.00043 0.00043 -3.18125 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 0.000036 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000428 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-1.856588D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 19:12:40 2019.