Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10704. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\bd817\Desktop\2nd Year Lab\BD_PME3_freq2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.0487 1.0487 1.0487 H 1.68301 1.68301 0.42377 H 0.42377 1.68301 1.68301 H 1.68301 0.42377 1.68301 C -1.0487 -1.0487 1.0487 H -1.68301 -0.42377 1.68301 H -1.68301 -1.68301 0.42377 H -0.42377 -1.68301 1.68301 C 1.0487 -1.0487 -1.0487 H 0.42377 -1.68301 -1.68301 H 1.68301 -0.42377 -1.68301 H 1.68301 -1.68301 -0.42377 C -1.0487 1.0487 -1.0487 H -0.42377 1.68301 -1.68301 H -1.68301 0.42377 -1.68301 H -1.68301 1.68301 -0.42377 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 1.048703 1.048703 1.048703 2 1 0 1.683009 1.683009 0.423770 3 1 0 0.423770 1.683009 1.683009 4 1 0 1.683009 0.423770 1.683009 5 6 0 -1.048703 -1.048703 1.048703 6 1 0 -1.683009 -0.423770 1.683009 7 1 0 -1.683009 -1.683009 0.423770 8 1 0 -0.423770 -1.683009 1.683009 9 6 0 1.048703 -1.048703 -1.048703 10 1 0 0.423770 -1.683009 -1.683009 11 1 0 1.683009 -0.423770 -1.683009 12 1 0 1.683009 -1.683009 -0.423770 13 6 0 -1.048703 1.048703 -1.048703 14 1 0 -0.423770 1.683009 -1.683009 15 1 0 -1.683009 0.423770 -1.683009 16 1 0 -1.683009 1.683009 -0.423770 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093266 0.000000 3 H 1.093266 1.780833 0.000000 4 H 1.093266 1.780833 1.780833 0.000000 5 C 2.966180 3.913444 3.167455 3.167455 0.000000 6 H 3.167455 4.165847 2.979435 3.471081 1.093266 7 H 3.913444 4.760268 4.165847 4.165847 1.093266 8 H 3.167455 4.165847 3.471081 2.979435 1.093266 9 C 2.966180 3.167455 3.913444 3.167455 2.966180 10 H 3.913444 4.165847 4.760268 4.165847 3.167455 11 H 3.167455 2.979435 4.165847 3.471081 3.913444 12 H 3.167455 3.471081 4.165847 2.979435 3.167455 13 C 2.966180 3.167455 3.167455 3.913444 2.966180 14 H 3.167455 2.979435 3.471081 4.165847 3.913444 15 H 3.913444 4.165847 4.165847 4.760268 3.167455 16 H 3.167455 3.471081 2.979435 4.165847 3.167455 17 P 1.816407 2.417565 2.417565 2.417565 1.816407 6 7 8 9 10 6 H 0.000000 7 H 1.780833 0.000000 8 H 1.780833 1.780833 0.000000 9 C 3.913444 3.167455 3.167455 0.000000 10 H 4.165847 2.979435 3.471081 1.093266 0.000000 11 H 4.760268 4.165847 4.165847 1.093266 1.780833 12 H 4.165847 3.471081 2.979435 1.093266 1.780833 13 C 3.167455 3.167455 3.913444 2.966180 3.167455 14 H 4.165847 4.165847 4.760268 3.167455 3.471081 15 H 3.471081 2.979435 4.165847 3.167455 2.979435 16 H 2.979435 3.471081 4.165847 3.913444 4.165847 17 P 2.417565 2.417565 2.417565 1.816407 2.417565 11 12 13 14 15 11 H 0.000000 12 H 1.780833 0.000000 13 C 3.167455 3.913444 0.000000 14 H 2.979435 4.165847 1.093266 0.000000 15 H 3.471081 4.165847 1.093266 1.780833 0.000000 16 H 4.165847 4.760268 1.093266 1.780833 1.780833 17 P 2.417565 2.417565 1.816407 2.417565 2.417565 16 17 16 H 0.000000 17 P 2.417565 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 1.048703 1.048703 1.048703 2 1 0 1.683009 1.683009 0.423770 3 1 0 0.423770 1.683009 1.683009 4 1 0 1.683009 0.423770 1.683009 5 6 0 -1.048703 -1.048703 1.048703 6 1 0 -1.683009 -0.423770 1.683009 7 1 0 -1.683009 -1.683009 0.423770 8 1 0 -0.423770 -1.683009 1.683009 9 6 0 1.048703 -1.048703 -1.048703 10 1 0 0.423770 -1.683009 -1.683009 11 1 0 1.683009 -0.423770 -1.683009 12 1 0 1.683009 -1.683009 -0.423770 13 6 0 -1.048703 1.048703 -1.048703 14 1 0 -0.423770 1.683009 -1.683009 15 1 0 -1.683009 0.423770 -1.683009 16 1 0 -1.683009 1.683009 -0.423770 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3095873 3.3095873 3.3095873 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 262.7007450108 Hartrees. NAtoms= 17 NActive= 17 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.42D-03 NBF= 37 34 34 34 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 37 34 34 34 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (A2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1) (A1) (T2) (T2) (T2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=59284359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827173590 A.U. after 10 cycles NFock= 10 Conv=0.75D-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 0.10551465D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=59211271. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.38D-14 8.33D-09 XBig12= 3.88D+01 2.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.38D-14 8.33D-09 XBig12= 3.19D+00 5.40D-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= 4.77D-04 4.68D-03. 12 vectors produced by pass 4 Test12= 2.38D-14 8.33D-09 XBig12= 2.98D-06 4.91D-04. 12 vectors produced by pass 5 Test12= 2.38D-14 8.33D-09 XBig12= 1.04D-08 2.71D-05. 12 vectors produced by pass 6 Test12= 2.38D-14 8.33D-09 XBig12= 5.45D-11 1.96D-06. 3 vectors produced by pass 7 Test12= 2.38D-14 8.33D-09 XBig12= 2.54D-13 9.87D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 87 with 12 vectors. Isotropic polarizability for W= 0.000000 60.52 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 -- -77.34268 -10.37616 -10.37616 -10.37616 -10.37615 Alpha occ. eigenvalues -- -6.80812 -4.96967 -4.96967 -4.96967 -0.99283 Alpha occ. eigenvalues -- -0.89090 -0.89090 -0.89090 -0.73285 -0.63384 Alpha occ. eigenvalues -- -0.63384 -0.63384 -0.60240 -0.60240 -0.57889 Alpha occ. eigenvalues -- -0.57889 -0.57889 -0.53919 -0.53919 -0.53919 Alpha virt. eigenvalues -- -0.10999 -0.10999 -0.10999 -0.10170 -0.05098 Alpha virt. eigenvalues -- -0.04117 -0.04117 -0.03840 -0.03840 -0.03840 Alpha virt. eigenvalues -- 0.00628 0.00628 0.00628 0.02560 0.02560 Alpha virt. eigenvalues -- 0.02560 0.19738 0.19738 0.19738 0.24752 Alpha virt. eigenvalues -- 0.24752 0.29693 0.43555 0.43555 0.43555 Alpha virt. eigenvalues -- 0.46703 0.46703 0.46703 0.47370 0.56962 Alpha virt. eigenvalues -- 0.56962 0.57686 0.57686 0.57686 0.68541 Alpha virt. eigenvalues -- 0.68541 0.68541 0.69741 0.69741 0.69741 Alpha virt. eigenvalues -- 0.71089 0.71612 0.71612 0.71612 0.74119 Alpha virt. eigenvalues -- 0.74119 0.81633 0.81633 0.81633 1.09596 Alpha virt. eigenvalues -- 1.09596 1.09596 1.22835 1.22835 1.22835 Alpha virt. eigenvalues -- 1.23809 1.30752 1.30752 1.50613 1.50613 Alpha virt. eigenvalues -- 1.50613 1.75133 1.85201 1.85201 1.85201 Alpha virt. eigenvalues -- 1.85299 1.87367 1.87367 1.87946 1.87946 Alpha virt. eigenvalues -- 1.87946 1.93236 1.93236 1.93236 1.96570 Alpha virt. eigenvalues -- 1.96570 1.96570 2.14739 2.14739 2.14739 Alpha virt. eigenvalues -- 2.19192 2.19192 2.19192 2.19496 2.19496 Alpha virt. eigenvalues -- 2.41846 2.47390 2.47390 2.47390 2.61148 Alpha virt. eigenvalues -- 2.61148 2.65378 2.65378 2.65378 2.67387 Alpha virt. eigenvalues -- 2.67387 2.67387 2.95850 3.00690 3.00690 Alpha virt. eigenvalues -- 3.00690 3.22442 3.22442 3.22442 3.24319 Alpha virt. eigenvalues -- 3.24319 3.25125 3.25125 3.25125 3.35000 Alpha virt. eigenvalues -- 4.26259 4.27358 4.27358 4.27358 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -77.34268 -10.37616 -10.37616 -10.37616 -10.37615 1 1 C 1S 0.00000 0.49646 0.49646 0.49646 0.49650 2 2S 0.00007 0.02504 0.02504 0.02504 0.02531 3 2PX -0.00005 -0.00016 -0.00011 -0.00011 -0.00011 4 2PY -0.00005 -0.00011 -0.00016 -0.00011 -0.00011 5 2PZ -0.00005 -0.00011 -0.00011 -0.00016 -0.00011 6 3S 0.00069 -0.00777 -0.00777 -0.00777 -0.00964 7 3PX 0.00004 0.00047 0.00027 0.00027 0.00135 8 3PY 0.00004 0.00027 0.00047 0.00027 0.00135 9 3PZ 0.00004 0.00027 0.00027 0.00047 0.00135 10 4XX -0.00004 -0.00447 -0.00453 -0.00453 -0.00452 11 4YY -0.00004 -0.00453 -0.00447 -0.00453 -0.00452 12 4ZZ -0.00004 -0.00453 -0.00453 -0.00447 -0.00452 13 4XY -0.00008 -0.00005 -0.00005 -0.00008 -0.00012 14 4XZ -0.00008 -0.00005 -0.00008 -0.00005 -0.00012 15 4YZ -0.00008 -0.00008 -0.00005 -0.00005 -0.00012 16 2 H 1S -0.00007 -0.00005 -0.00005 -0.00009 0.00000 17 2S -0.00033 0.00082 0.00082 0.00157 0.00047 18 3PX 0.00003 0.00006 0.00009 0.00001 0.00008 19 3PY 0.00003 0.00009 0.00006 0.00001 0.00008 20 3PZ -0.00001 -0.00007 -0.00007 -0.00010 -0.00009 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 -0.00001 -0.00010 -0.00007 -0.00007 -0.00009 24 3PY 0.00003 0.00001 0.00006 0.00009 0.00008 25 3PZ 0.00003 0.00001 0.00009 0.00006 0.00008 26 4 H 1S -0.00007 -0.00005 -0.00009 -0.00005 0.00000 27 2S -0.00033 0.00082 0.00157 0.00082 0.00047 28 3PX 0.00003 0.00006 0.00001 0.00009 0.00008 29 3PY -0.00001 -0.00007 -0.00010 -0.00007 -0.00009 30 3PZ 0.00003 0.00009 0.00001 0.00006 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 -0.00016 -0.00011 0.00011 0.00011 34 2PY 0.00005 -0.00011 -0.00016 0.00011 0.00011 35 2PZ -0.00005 0.00011 0.00011 -0.00016 -0.00011 36 3S 0.00069 0.00777 0.00777 -0.00777 -0.00964 37 3PX -0.00004 0.00047 0.00027 -0.00027 -0.00135 38 3PY -0.00004 0.00027 0.00047 -0.00027 -0.00135 39 3PZ 0.00004 -0.00027 -0.00027 0.00047 0.00135 40 4XX -0.00004 0.00447 0.00453 -0.00453 -0.00452 41 4YY -0.00004 0.00453 0.00447 -0.00453 -0.00452 42 4ZZ -0.00004 0.00453 0.00453 -0.00447 -0.00452 43 4XY -0.00008 0.00005 0.00005 -0.00008 -0.00012 44 4XZ 0.00008 -0.00005 -0.00008 0.00005 0.00012 45 4YZ 0.00008 -0.00008 -0.00005 0.00005 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 0.00006 0.00001 -0.00009 -0.00008 49 3PY 0.00001 -0.00007 -0.00010 0.00007 0.00009 50 3PZ 0.00003 -0.00009 -0.00001 0.00006 0.00008 51 7 H 1S -0.00007 0.00005 0.00005 -0.00009 0.00000 52 2S -0.00033 -0.00082 -0.00082 0.00157 0.00047 53 3PX -0.00003 0.00006 0.00009 -0.00001 -0.00008 54 3PY -0.00003 0.00009 0.00006 -0.00001 -0.00008 55 3PZ -0.00001 0.00007 0.00007 -0.00010 -0.00009 56 8 H 1S -0.00007 0.00009 0.00005 -0.00005 0.00000 57 2S -0.00033 -0.00157 -0.00082 0.00082 0.00047 58 3PX 0.00001 -0.00010 -0.00007 0.00007 0.00009 59 3PY -0.00003 0.00001 0.00006 -0.00009 -0.00008 60 3PZ 0.00003 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0.71154 36 3S 0.69074 37 3PX 0.34128 38 3PY 0.34128 39 3PZ 0.34128 40 4XX -0.01113 41 4YY -0.01113 42 4ZZ -0.01113 43 4XY 0.00731 44 4XZ 0.00731 45 4YZ 0.00731 46 6 H 1S 0.51540 47 2S 0.27858 48 3PX 0.00442 49 3PY 0.00399 50 3PZ 0.00442 51 7 H 1S 0.51540 52 2S 0.27858 53 3PX 0.00442 54 3PY 0.00442 55 3PZ 0.00399 56 8 H 1S 0.51540 57 2S 0.27858 58 3PX 0.00399 59 3PY 0.00442 60 3PZ 0.00442 61 9 C 1S 1.99197 62 2S 0.68073 63 2PX 0.71154 64 2PY 0.71154 65 2PZ 0.71154 66 3S 0.69074 67 3PX 0.34128 68 3PY 0.34128 69 3PZ 0.34128 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 0.51540 77 2S 0.27858 78 3PX 0.00399 79 3PY 0.00442 80 3PZ 0.00442 81 11 H 1S 0.51540 82 2S 0.27858 83 3PX 0.00442 84 3PY 0.00399 85 3PZ 0.00442 86 12 H 1S 0.51540 87 2S 0.27858 88 3PX 0.00442 89 3PY 0.00442 90 3PZ 0.00399 91 13 C 1S 1.99197 92 2S 0.68073 93 2PX 0.71154 94 2PY 0.71154 95 2PZ 0.71154 96 3S 0.69074 97 3PX 0.34128 98 3PY 0.34128 99 3PZ 0.34128 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 0.51540 107 2S 0.27858 108 3PX 0.00399 109 3PY 0.00442 110 3PZ 0.00442 111 15 H 1S 0.51540 112 2S 0.27858 113 3PX 0.00442 114 3PY 0.00399 115 3PZ 0.00442 116 16 H 1S 0.51540 117 2S 0.27858 118 3PX 0.00442 119 3PY 0.00442 120 3PZ 0.00399 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21029 127 3PX 0.79632 128 3PY 0.79632 129 3PZ 0.79632 130 4S 0.15037 131 4PX 0.13245 132 4PY 0.13245 133 4PZ 0.13245 134 5XX 0.00067 135 5YY 0.00067 136 5ZZ 0.00067 137 5XY 0.05763 138 5XZ 0.05763 139 5YZ 0.05763 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135279 0.377546 0.377546 0.377546 -0.032270 -0.001799 2 H 0.377546 0.484063 -0.016321 -0.016321 0.001671 0.000006 3 H 0.377546 -0.016321 0.484063 -0.016321 -0.001799 0.000789 4 H 0.377546 -0.016321 -0.016321 0.484063 -0.001799 -0.000138 5 C -0.032270 0.001671 -0.001799 -0.001799 5.135279 0.377546 6 H -0.001799 0.000006 0.000789 -0.000138 0.377546 0.484063 7 H 0.001671 -0.000029 0.000006 0.000006 0.377546 -0.016321 8 H -0.001799 0.000006 -0.000138 0.000789 0.377546 -0.016321 9 C -0.032270 -0.001799 0.001671 -0.001799 -0.032270 0.001671 10 H 0.001671 0.000006 -0.000029 0.000006 -0.001799 0.000006 11 H -0.001799 0.000789 0.000006 -0.000138 0.001671 -0.000029 12 H -0.001799 -0.000138 0.000006 0.000789 -0.001799 0.000006 13 C -0.032270 -0.001799 -0.001799 0.001671 -0.032270 -0.001799 14 H -0.001799 0.000789 -0.000138 0.000006 0.001671 0.000006 15 H 0.001671 0.000006 0.000006 -0.000029 -0.001799 -0.000138 16 H -0.001799 -0.000138 0.000789 0.000006 -0.001799 0.000789 17 P 0.345088 -0.021528 -0.021528 -0.021528 0.345088 -0.021528 7 8 9 10 11 12 1 C 0.001671 -0.001799 -0.032270 0.001671 -0.001799 -0.001799 2 H -0.000029 0.000006 -0.001799 0.000006 0.000789 -0.000138 3 H 0.000006 -0.000138 0.001671 -0.000029 0.000006 0.000006 4 H 0.000006 0.000789 -0.001799 0.000006 -0.000138 0.000789 5 C 0.377546 0.377546 -0.032270 -0.001799 0.001671 -0.001799 6 H -0.016321 -0.016321 0.001671 0.000006 -0.000029 0.000006 7 H 0.484063 -0.016321 -0.001799 0.000789 0.000006 -0.000138 8 H -0.016321 0.484063 -0.001799 -0.000138 0.000006 0.000789 9 C -0.001799 -0.001799 5.135279 0.377546 0.377546 0.377546 10 H 0.000789 -0.000138 0.377546 0.484063 -0.016321 -0.016321 11 H 0.000006 0.000006 0.377546 -0.016321 0.484063 -0.016321 12 H -0.000138 0.000789 0.377546 -0.016321 -0.016321 0.484063 13 C -0.001799 0.001671 -0.032270 -0.001799 -0.001799 0.001671 14 H 0.000006 -0.000029 -0.001799 -0.000138 0.000789 0.000006 15 H 0.000789 0.000006 -0.001799 0.000789 -0.000138 0.000006 16 H -0.000138 0.000006 0.001671 0.000006 0.000006 -0.000029 17 P -0.021528 -0.021528 0.345088 -0.021528 -0.021528 -0.021528 13 14 15 16 17 1 C -0.032270 -0.001799 0.001671 -0.001799 0.345088 2 H -0.001799 0.000789 0.000006 -0.000138 -0.021528 3 H -0.001799 -0.000138 0.000006 0.000789 -0.021528 4 H 0.001671 0.000006 -0.000029 0.000006 -0.021528 5 C -0.032270 0.001671 -0.001799 -0.001799 0.345088 6 H -0.001799 0.000006 -0.000138 0.000789 -0.021528 7 H -0.001799 0.000006 0.000789 -0.000138 -0.021528 8 H 0.001671 -0.000029 0.000006 0.000006 -0.021528 9 C -0.032270 -0.001799 -0.001799 0.001671 0.345088 10 H -0.001799 -0.000138 0.000789 0.000006 -0.021528 11 H -0.001799 0.000789 -0.000138 0.000006 -0.021528 12 H 0.001671 0.000006 0.000006 -0.000029 -0.021528 13 C 5.135279 0.377546 0.377546 0.377546 0.345088 14 H 0.377546 0.484063 -0.016321 -0.016321 -0.021528 15 H 0.377546 -0.016321 0.484063 -0.016321 -0.021528 16 H 0.377546 -0.016321 -0.016321 0.484063 -0.021528 17 P 0.345088 -0.021528 -0.021528 -0.021528 13.154629 Mulliken charges: 1 1 C -0.510416 2 H 0.193192 3 H 0.193192 4 H 0.193192 5 C -0.510416 6 H 0.193192 7 H 0.193192 8 H 0.193192 9 C -0.510416 10 H 0.193192 11 H 0.193192 12 H 0.193192 13 C -0.510416 14 H 0.193192 15 H 0.193192 16 H 0.193192 17 P 0.723356 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069161 5 C 0.069161 9 C 0.069161 13 C 0.069161 17 P 0.723356 APT charges: 1 1 C -0.269474 2 H 0.068687 3 H 0.068687 4 H 0.068687 5 C -0.269474 6 H 0.068687 7 H 0.068687 8 H 0.068687 9 C -0.269474 10 H 0.068687 11 H 0.068687 12 H 0.068687 13 C -0.269474 14 H 0.068687 15 H 0.068687 16 H 0.068687 17 P 1.253648 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063412 5 C -0.063412 9 C -0.063412 13 C -0.063412 17 P 1.253648 Electronic spatial extent (au): = 602.9807 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= -31.2726 YY= -31.2726 ZZ= -31.2726 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= 1.9475 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.8552 YYYY= -246.8552 ZZZZ= -246.8552 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.4277 XXZZ= -74.4277 YYZZ= -74.4277 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.627007450108D+02 E-N=-1.693619694489D+03 KE= 4.978554882764D+02 Symmetry A KE= 2.853343510616D+02 Symmetry B1 KE= 7.084037907161D+01 Symmetry B2 KE= 7.084037907161D+01 Symmetry B3 KE= 7.084037907161D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -77.342681 106.043703 2 (T2)--O -10.376159 15.881643 3 (T2)--O -10.376159 15.881643 4 (T2)--O -10.376159 15.881643 5 (A1)--O -10.376154 15.882449 6 (A1)--O -6.808125 15.682414 7 (T2)--O -4.969666 14.704831 8 (T2)--O -4.969666 14.704831 9 (T2)--O -4.969666 14.704831 10 (A1)--O -0.992825 1.499105 11 (T2)--O -0.890895 1.374250 12 (T2)--O -0.890895 1.374250 13 (T2)--O -0.890895 1.374250 14 (A1)--O -0.732845 1.628187 15 (T2)--O -0.633844 1.029226 16 (T2)--O -0.633844 1.029226 17 (T2)--O -0.633844 1.029226 18 (E)--O -0.602402 0.965659 19 (E)--O -0.602402 0.965659 20 (T1)--O -0.578890 1.048201 21 (T1)--O -0.578890 1.048201 22 (T1)--O -0.578890 1.048201 23 (T2)--O -0.539187 1.382038 24 (T2)--O -0.539187 1.382038 25 (T2)--O -0.539187 1.382038 26 (T2)--V -0.109989 1.504360 27 (T2)--V -0.109989 1.504360 28 (T2)--V -0.109989 1.504360 29 (A1)--V -0.101702 0.892602 30 (A1)--V -0.050978 2.725865 31 (E)--V -0.041173 0.829404 32 (E)--V -0.041173 0.829404 33 (T2)--V -0.038398 0.862572 34 (T2)--V -0.038398 0.862572 35 (T2)--V -0.038398 0.862572 36 (T2)--V 0.006284 1.144169 37 (T2)--V 0.006284 1.144169 38 (T2)--V 0.006284 1.144169 39 (T1)--V 0.025595 1.012101 40 (T1)--V 0.025595 1.012101 41 (T1)--V 0.025595 1.012101 42 (T2)--V 0.197380 1.951115 43 (T2)--V 0.197380 1.951115 44 (T2)--V 0.197380 1.951115 45 (E)--V 0.247525 1.735040 46 (E)--V 0.247525 1.735040 47 (A1)--V 0.296933 1.651409 48 (T2)--V 0.435555 1.925620 49 (T2)--V 0.435555 1.925620 50 (T2)--V 0.435555 1.925620 51 (T2)--V 0.467029 1.878208 52 (T2)--V 0.467029 1.878208 53 (T2)--V 0.467029 1.878208 54 (A1)--V 0.473700 1.859974 55 (E)--V 0.569616 1.890857 56 (E)--V 0.569616 1.890857 57 (T1)--V 0.576857 1.779906 58 (T1)--V 0.576857 1.779906 59 (T1)--V 0.576857 1.779906 60 (T2)--V 0.685409 2.265699 61 (T2)--V 0.685409 2.265699 62 (T2)--V 0.685409 2.265699 63 (T1)--V 0.697411 2.477148 64 (T1)--V 0.697411 2.477148 65 (T1)--V 0.697411 2.477148 66 (A1)--V 0.710885 2.551640 67 (T2)--V 0.716117 2.657254 68 (T2)--V 0.716117 2.657254 69 (T2)--V 0.716117 2.657254 70 (E)--V 0.741189 2.422366 71 (E)--V 0.741189 2.422366 72 (T2)--V 0.816335 2.752659 73 (T2)--V 0.816335 2.752659 74 (T2)--V 0.816335 2.752659 75 (T2)--V 1.095958 2.255324 76 (T2)--V 1.095958 2.255324 77 (T2)--V 1.095958 2.255324 78 (T1)--V 1.228351 2.454750 79 (T1)--V 1.228351 2.454750 80 (T1)--V 1.228351 2.454750 81 (A1)--V 1.238093 2.314225 82 (E)--V 1.307523 2.554476 83 (E)--V 1.307523 2.554476 84 (T2)--V 1.506128 2.729890 85 (T2)--V 1.506128 2.729890 86 (T2)--V 1.506128 2.729890 87 (A1)--V 1.751327 3.728956 88 (T1)--V 1.852005 2.841347 89 (T1)--V 1.852005 2.841347 90 (T1)--V 1.852005 2.841347 91 (A2)--V 1.852990 2.835377 92 (E)--V 1.873667 3.112755 93 (E)--V 1.873667 3.112755 94 (T2)--V 1.879458 3.195993 95 (T2)--V 1.879458 3.195993 96 (T2)--V 1.879458 3.195993 97 (T1)--V 1.932358 3.276293 98 (T1)--V 1.932358 3.276293 99 (T1)--V 1.932358 3.276293 100 (T2)--V 1.965702 3.592627 101 (T2)--V 1.965702 3.592627 102 (T2)--V 1.965702 3.592627 103 (T1)--V 2.147387 3.209853 104 (T1)--V 2.147387 3.209853 105 (T1)--V 2.147387 3.209853 106 (T2)--V 2.191921 3.329078 107 (T2)--V 2.191921 3.329078 108 (T2)--V 2.191921 3.329078 109 (E)--V 2.194964 3.380313 110 (E)--V 2.194964 3.380313 111 (A1)--V 2.418458 3.506052 112 (T2)--V 2.473900 3.538903 113 (T2)--V 2.473900 3.538903 114 (T2)--V 2.473900 3.538903 115 (E)--V 2.611481 3.784133 116 (E)--V 2.611481 3.784133 117 (T1)--V 2.653780 3.780623 118 (T1)--V 2.653780 3.780623 119 (T1)--V 2.653780 3.780623 120 (T2)--V 2.673870 3.825393 121 (T2)--V 2.673870 3.825393 122 (T2)--V 2.673870 3.825393 123 (A1)--V 2.958504 5.191534 124 (T2)--V 3.006903 4.926102 125 (T2)--V 3.006903 4.926102 126 (T2)--V 3.006903 4.926102 127 (T2)--V 3.224421 5.073532 128 (T2)--V 3.224421 5.073532 129 (T2)--V 3.224421 5.073532 130 (E)--V 3.243194 5.076233 131 (E)--V 3.243194 5.076233 132 (T1)--V 3.251253 5.055462 133 (T1)--V 3.251253 5.055462 134 (T1)--V 3.251253 5.055462 135 (A1)--V 3.350004 10.516161 136 (A1)--V 4.262587 9.986280 137 (T2)--V 4.273577 10.005035 138 (T2)--V 4.273577 10.005035 139 (T2)--V 4.273577 10.005035 Total kinetic energy from orbitals= 4.978554882764D+02 Exact polarizability: 60.517 0.000 60.517 0.000 0.000 60.517 Approx polarizability: 83.303 0.000 83.303 0.000 0.000 83.303 ******************************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 -10.25529 2 C 1 S Val( 2S) 1.20594 -0.52904 3 C 1 S Ryd( 3S) 0.00142 1.00811 4 C 1 S Ryd( 4S) 0.00001 4.10834 5 C 1 px Val( 2p) 1.28191 -0.31707 6 C 1 px Ryd( 3p) 0.00146 0.48982 7 C 1 py Val( 2p) 1.28191 -0.31707 8 C 1 py Ryd( 3p) 0.00146 0.48982 9 C 1 pz Val( 2p) 1.28191 -0.31707 10 C 1 pz Ryd( 3p) 0.00146 0.48982 11 C 1 dxy Ryd( 3d) 0.00094 2.23940 12 C 1 dxz Ryd( 3d) 0.00094 2.23940 13 C 1 dyz Ryd( 3d) 0.00094 2.23940 14 C 1 dx2y2 Ryd( 3d) 0.00010 1.75466 15 C 1 dz2 Ryd( 3d) 0.00010 1.75466 16 H 2 S Val( 1S) 0.70121 -0.07631 17 H 2 S Ryd( 2S) 0.00056 0.49633 18 H 2 px Ryd( 2p) 0.00017 2.37106 19 H 2 py Ryd( 2p) 0.00017 2.37106 20 H 2 pz Ryd( 2p) 0.00014 2.35360 21 H 3 S Val( 1S) 0.70121 -0.07631 22 H 3 S Ryd( 2S) 0.00056 0.49633 23 H 3 px Ryd( 2p) 0.00014 2.35360 24 H 3 py Ryd( 2p) 0.00017 2.37106 25 H 3 pz Ryd( 2p) 0.00017 2.37106 26 H 4 S Val( 1S) 0.70121 -0.07631 27 H 4 S Ryd( 2S) 0.00056 0.49633 28 H 4 px Ryd( 2p) 0.00017 2.37106 29 H 4 py Ryd( 2p) 0.00014 2.35360 30 H 4 pz Ryd( 2p) 0.00017 2.37106 31 C 5 S Cor( 1S) 1.99942 -10.25529 32 C 5 S Val( 2S) 1.20594 -0.52904 33 C 5 S Ryd( 3S) 0.00142 1.00811 34 C 5 S Ryd( 4S) 0.00001 4.10834 35 C 5 px Val( 2p) 1.28191 -0.31707 36 C 5 px Ryd( 3p) 0.00146 0.48982 37 C 5 py Val( 2p) 1.28191 -0.31707 38 C 5 py Ryd( 3p) 0.00146 0.48982 39 C 5 pz Val( 2p) 1.28191 -0.31707 40 C 5 pz Ryd( 3p) 0.00146 0.48982 41 C 5 dxy Ryd( 3d) 0.00094 2.23940 42 C 5 dxz Ryd( 3d) 0.00094 2.23940 43 C 5 dyz Ryd( 3d) 0.00094 2.23940 44 C 5 dx2y2 Ryd( 3d) 0.00010 1.75466 45 C 5 dz2 Ryd( 3d) 0.00010 1.75466 46 H 6 S Val( 1S) 0.70121 -0.07631 47 H 6 S Ryd( 2S) 0.00056 0.49633 48 H 6 px Ryd( 2p) 0.00017 2.37106 49 H 6 py Ryd( 2p) 0.00014 2.35360 50 H 6 pz Ryd( 2p) 0.00017 2.37106 51 H 7 S Val( 1S) 0.70121 -0.07631 52 H 7 S Ryd( 2S) 0.00056 0.49633 53 H 7 px Ryd( 2p) 0.00017 2.37106 54 H 7 py Ryd( 2p) 0.00017 2.37106 55 H 7 pz Ryd( 2p) 0.00014 2.35360 56 H 8 S Val( 1S) 0.70121 -0.07631 57 H 8 S Ryd( 2S) 0.00056 0.49633 58 H 8 px Ryd( 2p) 0.00014 2.35360 59 H 8 py Ryd( 2p) 0.00017 2.37106 60 H 8 pz Ryd( 2p) 0.00017 2.37106 61 C 9 S Cor( 1S) 1.99942 -10.25529 62 C 9 S Val( 2S) 1.20594 -0.52904 63 C 9 S Ryd( 3S) 0.00142 1.00811 64 C 9 S Ryd( 4S) 0.00001 4.10834 65 C 9 px Val( 2p) 1.28191 -0.31707 66 C 9 px Ryd( 3p) 0.00146 0.48982 67 C 9 py Val( 2p) 1.28191 -0.31707 68 C 9 py Ryd( 3p) 0.00146 0.48982 69 C 9 pz Val( 2p) 1.28191 -0.31707 70 C 9 pz Ryd( 3p) 0.00146 0.48982 71 C 9 dxy Ryd( 3d) 0.00094 2.23940 72 C 9 dxz Ryd( 3d) 0.00094 2.23940 73 C 9 dyz Ryd( 3d) 0.00094 2.23940 74 C 9 dx2y2 Ryd( 3d) 0.00010 1.75466 75 C 9 dz2 Ryd( 3d) 0.00010 1.75466 76 H 10 S Val( 1S) 0.70121 -0.07631 77 H 10 S Ryd( 2S) 0.00056 0.49633 78 H 10 px Ryd( 2p) 0.00014 2.35360 79 H 10 py Ryd( 2p) 0.00017 2.37106 80 H 10 pz Ryd( 2p) 0.00017 2.37106 81 H 11 S Val( 1S) 0.70121 -0.07631 82 H 11 S Ryd( 2S) 0.00056 0.49633 83 H 11 px Ryd( 2p) 0.00017 2.37106 84 H 11 py Ryd( 2p) 0.00014 2.35360 85 H 11 pz Ryd( 2p) 0.00017 2.37106 86 H 12 S Val( 1S) 0.70121 -0.07631 87 H 12 S Ryd( 2S) 0.00056 0.49633 88 H 12 px Ryd( 2p) 0.00017 2.37106 89 H 12 py Ryd( 2p) 0.00017 2.37106 90 H 12 pz Ryd( 2p) 0.00014 2.35360 91 C 13 S Cor( 1S) 1.99942 -10.25529 92 C 13 S Val( 2S) 1.20594 -0.52904 93 C 13 S Ryd( 3S) 0.00142 1.00811 94 C 13 S Ryd( 4S) 0.00001 4.10834 95 C 13 px Val( 2p) 1.28191 -0.31707 96 C 13 px Ryd( 3p) 0.00146 0.48982 97 C 13 py Val( 2p) 1.28191 -0.31707 98 C 13 py Ryd( 3p) 0.00146 0.48982 99 C 13 pz Val( 2p) 1.28191 -0.31707 100 C 13 pz Ryd( 3p) 0.00146 0.48982 101 C 13 dxy Ryd( 3d) 0.00094 2.23940 102 C 13 dxz Ryd( 3d) 0.00094 2.23940 103 C 13 dyz Ryd( 3d) 0.00094 2.23940 104 C 13 dx2y2 Ryd( 3d) 0.00010 1.75466 105 C 13 dz2 Ryd( 3d) 0.00010 1.75466 106 H 14 S Val( 1S) 0.70121 -0.07631 107 H 14 S Ryd( 2S) 0.00056 0.49633 108 H 14 px Ryd( 2p) 0.00014 2.35360 109 H 14 py Ryd( 2p) 0.00017 2.37106 110 H 14 pz Ryd( 2p) 0.00017 2.37106 111 H 15 S Val( 1S) 0.70121 -0.07631 112 H 15 S Ryd( 2S) 0.00056 0.49633 113 H 15 px Ryd( 2p) 0.00017 2.37106 114 H 15 py Ryd( 2p) 0.00014 2.35360 115 H 15 pz Ryd( 2p) 0.00017 2.37106 116 H 16 S Val( 1S) 0.70121 -0.07631 117 H 16 S Ryd( 2S) 0.00056 0.49633 118 H 16 px Ryd( 2p) 0.00017 2.37106 119 H 16 py Ryd( 2p) 0.00017 2.37106 120 H 16 pz Ryd( 2p) 0.00014 2.35360 121 P 17 S Cor( 1S) 2.00000 -76.49151 122 P 17 S Cor( 2S) 1.99865 -7.46636 123 P 17 S Val( 3S) 1.03693 -0.56884 124 P 17 S Ryd( 4S) 0.00205 0.50145 125 P 17 S Ryd( 5S) 0.00000 3.25281 126 P 17 px Cor( 2p) 1.99983 -4.96004 127 P 17 px Val( 3p) 0.75050 -0.24749 128 P 17 px Ryd( 4p) 0.00055 0.22901 129 P 17 py Cor( 2p) 1.99983 -4.96004 130 P 17 py Val( 3p) 0.75050 -0.24749 131 P 17 py Ryd( 4p) 0.00055 0.22901 132 P 17 pz Cor( 2p) 1.99983 -4.96004 133 P 17 pz Val( 3p) 0.75050 -0.24749 134 P 17 pz Ryd( 4p) 0.00055 0.22901 135 P 17 dxy Ryd( 3d) 0.01133 0.87858 136 P 17 dxz Ryd( 3d) 0.01133 0.87858 137 P 17 dyz Ryd( 3d) 0.01133 0.87858 138 P 17 dx2y2 Ryd( 3d) 0.00449 0.65138 139 P 17 dz2 Ryd( 3d) 0.00449 0.65138 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 -1.05993 1.99942 5.05167 0.00884 7.05993 H 2 0.29774 0.00000 0.70121 0.00105 0.70226 H 3 0.29774 0.00000 0.70121 0.00105 0.70226 H 4 0.29774 0.00000 0.70121 0.00105 0.70226 C 5 -1.05993 1.99942 5.05167 0.00884 7.05993 H 6 0.29774 0.00000 0.70121 0.00105 0.70226 H 7 0.29774 0.00000 0.70121 0.00105 0.70226 H 8 0.29774 0.00000 0.70121 0.00105 0.70226 C 9 -1.05993 1.99942 5.05167 0.00884 7.05993 H 10 0.29774 0.00000 0.70121 0.00105 0.70226 H 11 0.29774 0.00000 0.70121 0.00105 0.70226 H 12 0.29774 0.00000 0.70121 0.00105 0.70226 C 13 -1.05993 1.99942 5.05167 0.00884 7.05993 H 14 0.29774 0.00000 0.70121 0.00105 0.70226 H 15 0.29774 0.00000 0.70121 0.00105 0.70226 H 16 0.29774 0.00000 0.70121 0.00105 0.70226 P 17 1.66677 9.99814 3.28843 0.04666 13.33323 ======================================================================= * Total * 1.00000 17.99581 31.90961 0.09457 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90961 ( 99.7175% of 32) Natural Minimal Basis 49.90543 ( 99.8109% of 50) Natural Rydberg Basis 0.09457 ( 0.1891% 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 49.72305 0.27695 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 31.72725 ( 99.148% of 32) ================== ============================ Total Lewis 49.72305 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22660 ( 0.453% of 50) Rydberg non-Lewis 0.05035 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27695 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98384) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5005 0.0117 0.5005 0.0117 -0.4993 0.0144 0.0099 -0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0139 0.0100 2. (1.98384) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.4993 0.0144 0.5005 0.0117 0.5005 0.0117 -0.0122 -0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 -0.0139 -0.0139 3. (1.98384) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5005 0.0117 -0.4993 0.0144 0.5005 0.0117 -0.0122 0.0099 -0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 0.0100 -0.0139 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.57%) 0.7718* C 1 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0002 0.5018 0.0172 -0.0020 -0.4989 0.0092 -0.4989 0.0092 -0.4989 0.0092 0.0168 0.0168 0.0168 0.0000 0.0000 ( 40.43%) 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. (1.98384) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5005 -0.0117 0.4993 -0.0144 0.5005 0.0117 -0.0122 -0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0100 -0.0139 6. (1.98384) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5005 -0.0117 -0.5005 -0.0117 -0.4993 0.0144 0.0099 0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0139 0.0100 7. (1.98384) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.4993 -0.0144 -0.5005 -0.0117 0.5005 0.0117 -0.0122 0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* 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 ( 59.57%) 0.7718* C 5 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0002 0.5018 0.0172 -0.0020 0.4989 -0.0092 0.4989 -0.0092 -0.4989 0.0092 0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 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. (1.98384) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.4993 0.0144 -0.5005 -0.0117 -0.5005 -0.0117 0.0122 0.0122 0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0100 0.0139 0.0139 10. (1.98384) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5005 0.0117 0.4993 -0.0144 -0.5005 -0.0117 0.0122 -0.0099 -0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0139 -0.0100 0.0139 11. (1.98384) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.5005 0.0117 -0.5005 -0.0117 0.4993 -0.0144 -0.0099 0.0122 -0.0122 0.0000 0.0059 ( 35.22%) 0.5935* 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 ( 59.57%) 0.7718* C 9 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0002 0.5018 0.0172 -0.0020 -0.4989 0.0092 0.4989 -0.0092 0.4989 -0.0092 -0.0168 -0.0168 0.0168 0.0000 0.0000 ( 40.43%) 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. (1.98384) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 0.4993 -0.0144 0.5005 0.0117 -0.5005 -0.0117 0.0122 -0.0122 -0.0099 0.0051 -0.0030 ( 35.22%) 0.5935* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0100 -0.0139 0.0139 14. (1.98384) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5005 -0.0117 -0.4993 0.0144 -0.5005 -0.0117 0.0122 0.0099 0.0122 -0.0051 -0.0030 ( 35.22%) 0.5935* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 0.0100 0.0139 15. (1.98384) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4989 -0.0071 0.0005 -0.5005 -0.0117 0.5005 0.0117 0.4993 -0.0144 -0.0099 -0.0122 0.0122 0.0000 0.0059 ( 35.22%) 0.5935* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0139 -0.0139 -0.0100 16. (1.98030) BD ( 1) C 13 - P 17 ( 59.57%) 0.7718* C 13 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) 0.0002 0.5018 0.0172 -0.0020 0.4989 -0.0092 -0.4989 0.0092 0.4989 -0.0092 -0.0168 0.0168 -0.0168 0.0000 0.0000 ( 40.43%) 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( 61.18%)p 0.59( 36.05%)d 0.05( 2.77%) 0.0000 -0.0233 0.7798 0.0565 0.0107 0.3465 0.0107 0.3465 0.0107 0.3465 0.0962 0.0962 0.0962 0.0000 0.0000 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 -0.0001 -0.0118 -0.0031 0.1785 -0.1754 0.1433 0.0022 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4011 -0.0028 -0.3806 0.0058 0.7817 0.2043 -0.0995 -0.1048 0.0022 -0.1433 29. (0.00016) RY*( 4) C 1 s( 23.40%)p 2.42( 56.68%)d 0.85( 19.92%) 0.0000 0.0307 0.4804 0.0478 0.0164 -0.4343 0.0164 -0.4343 0.0164 -0.4343 0.2577 0.2577 0.2577 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( 5.72%)p 1.18( 6.75%)d15.31( 87.53%) 32. (0.00001) RY*( 7) C 1 s( 5.16%)p 1.30( 6.71%)d17.09( 88.13%) 33. (0.00001) RY*( 8) C 1 s( 4.76%)p 1.40( 6.68%)d18.60( 88.56%) 34. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 1.93%)d50.91( 98.07%) 35. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.93%)d50.88( 98.07%) 36. (0.00059) RY*( 1) H 2 s( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 -0.0993 -0.0993 -0.1681 37. (0.00007) RY*( 2) H 2 s( 4.62%)p20.64( 95.38%) 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( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 -0.1681 -0.0993 -0.0993 41. (0.00007) RY*( 2) H 3 s( 4.62%)p20.64( 95.38%) 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( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 -0.0993 -0.1681 -0.0993 45. (0.00007) RY*( 2) H 4 s( 4.62%)p20.64( 95.38%) 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( 61.18%)p 0.59( 36.05%)d 0.05( 2.77%) 0.0000 -0.0233 0.7798 0.0565 -0.0107 -0.3465 -0.0107 -0.3465 0.0107 0.3465 0.0962 -0.0962 -0.0962 0.0000 0.0000 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 -0.0050 -0.6711 0.0051 0.6829 0.0001 0.0118 0.0031 0.1785 -0.1754 -0.1433 -0.0022 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4011 0.0028 0.3806 0.0058 0.7817 0.2043 0.0995 0.1048 0.0022 -0.1433 51. (0.00016) RY*( 4) C 5 s( 23.40%)p 2.42( 56.68%)d 0.85( 19.92%) 0.0000 0.0307 0.4804 0.0478 -0.0164 0.4343 -0.0164 0.4343 0.0164 -0.4343 0.2577 -0.2577 -0.2577 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( 5.72%)p 1.18( 6.75%)d15.31( 87.53%) 54. (0.00001) RY*( 7) C 5 s( 5.16%)p 1.30( 6.71%)d17.09( 88.13%) 55. (0.00001) RY*( 8) C 5 s( 4.76%)p 1.40( 6.68%)d18.60( 88.56%) 56. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 1.93%)d50.91( 98.07%) 57. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 1.93%)d50.88( 98.07%) 58. (0.00059) RY*( 1) H 6 s( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 0.0993 0.1681 -0.0993 59. (0.00007) RY*( 2) H 6 s( 4.62%)p20.64( 95.38%) 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( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 0.0993 0.0993 -0.1681 63. (0.00007) RY*( 2) H 7 s( 4.62%)p20.64( 95.38%) 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( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 0.1681 0.0993 -0.0993 67. (0.00007) RY*( 2) H 8 s( 4.62%)p20.64( 95.38%) 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( 61.18%)p 0.59( 36.05%)d 0.05( 2.77%) 0.0000 -0.0233 0.7798 0.0565 0.0107 0.3465 -0.0107 -0.3465 -0.0107 -0.3465 -0.0962 -0.0962 0.0962 0.0000 0.0000 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 -0.0001 -0.0118 -0.0031 0.1785 0.1754 -0.1433 -0.0022 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 0.0030 0.4011 -0.0028 -0.3806 0.0058 0.7817 0.2043 -0.0995 0.1048 -0.0022 0.1433 73. (0.00016) RY*( 4) C 9 s( 23.40%)p 2.42( 56.68%)d 0.85( 19.92%) 0.0000 0.0307 0.4804 0.0478 0.0164 -0.4343 -0.0164 0.4343 -0.0164 0.4343 -0.2577 -0.2577 0.2577 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( 5.72%)p 1.18( 6.75%)d15.31( 87.53%) 76. (0.00001) RY*( 7) C 9 s( 5.16%)p 1.30( 6.71%)d17.09( 88.13%) 77. (0.00001) RY*( 8) C 9 s( 4.76%)p 1.40( 6.68%)d18.60( 88.56%) 78. (0.00001) RY*( 9) C 9 s( 0.00%)p 1.00( 1.93%)d50.91( 98.07%) 79. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 1.93%)d50.88( 98.07%) 80. (0.00059) RY*( 1) H 10 s( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 -0.1681 0.0993 0.0993 81. (0.00007) RY*( 2) H 10 s( 4.62%)p20.64( 95.38%) 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( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 -0.0993 0.1681 0.0993 85. (0.00007) RY*( 2) H 11 s( 4.62%)p20.64( 95.38%) 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( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 -0.0993 0.0993 0.1681 89. (0.00007) RY*( 2) H 12 s( 4.62%)p20.64( 95.38%) 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( 61.18%)p 0.59( 36.05%)d 0.05( 2.77%) 0.0000 -0.0233 0.7798 0.0565 -0.0107 -0.3465 0.0107 0.3465 -0.0107 -0.3465 -0.0962 0.0962 -0.0962 0.0000 0.0000 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 0.0050 0.6711 0.0051 0.6829 0.0001 0.0118 0.0031 0.1785 0.1754 0.1433 0.0022 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.32%) 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4011 0.0028 0.3806 0.0058 0.7817 0.2043 0.0995 -0.1048 -0.0022 0.1433 95. (0.00016) RY*( 4) C 13 s( 23.40%)p 2.42( 56.68%)d 0.85( 19.92%) 0.0000 0.0307 0.4804 0.0478 -0.0164 0.4343 0.0164 -0.4343 -0.0164 0.4343 -0.2577 0.2577 -0.2577 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( 5.72%)p 1.18( 6.75%)d15.31( 87.53%) 98. (0.00001) RY*( 7) C 13 s( 5.16%)p 1.30( 6.71%)d17.09( 88.13%) 99. (0.00001) RY*( 8) C 13 s( 4.76%)p 1.40( 6.68%)d18.60( 88.56%) 100. (0.00001) RY*( 9) C 13 s( 0.00%)p 1.00( 1.93%)d50.91( 98.07%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 1.93%)d50.88( 98.07%) 102. (0.00059) RY*( 1) H 14 s( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 0.1681 -0.0993 0.0993 103. (0.00007) RY*( 2) H 14 s( 4.62%)p20.64( 95.38%) 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( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 0.0993 -0.1681 0.0993 107. (0.00007) RY*( 2) H 15 s( 4.62%)p20.64( 95.38%) 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( 95.20%)p 0.05( 4.80%) -0.0018 0.9757 0.0993 -0.0993 0.1681 111. (0.00007) RY*( 2) H 16 s( 4.62%)p20.64( 95.38%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00546) RY*( 1) P 17 s( 0.00%)p 1.00( 2.57%)d37.84( 97.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1205 0.9870 0.0000 0.0000 0.0000 0.0000 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.57%)d37.84( 97.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1205 0.0000 0.0000 0.0000 0.0000 0.9870 0.0000 0.0000 0.0000 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.57%)d37.84( 97.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1059 -0.1205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9870 0.0000 0.0000 117. (0.00449) 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. (0.00449) 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. (0.00205) 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( 98.56%)d 0.01( 1.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9927 0.1200 0.0000 0.0000 0.0000 0.0000 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.56%)d 0.01( 1.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1200 0.0000 0.0000 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.56%)d 0.01( 1.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.9927 0.0000 0.0000 0.0000 0.0000 0.1200 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%) 0.5935* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5005 -0.0117 -0.5005 -0.0117 0.4993 -0.0144 -0.0099 0.0122 0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 0.0139 -0.0100 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5935* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.4993 -0.0144 -0.5005 -0.0117 -0.5005 -0.0117 0.0122 0.0122 -0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0100 0.0139 0.0139 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5935* C 1 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5005 -0.0117 0.4993 -0.0144 -0.5005 -0.0117 0.0122 -0.0099 0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0139 -0.0100 0.0139 127. (0.04347) BD*( 1) C 1 - P 17 ( 40.43%) 0.6359* C 1 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) -0.0002 -0.5018 -0.0172 0.0020 0.4989 -0.0092 0.4989 -0.0092 0.4989 -0.0092 -0.0168 -0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -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%) 0.5935* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5005 0.0117 -0.4993 0.0144 -0.5005 -0.0117 0.0122 0.0099 -0.0122 0.0051 0.0030 ( 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%) 0.5935* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5005 0.0117 0.5005 0.0117 0.4993 -0.0144 -0.0099 -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%) 0.5935* C 5 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.4993 0.0144 0.5005 0.0117 -0.5005 -0.0117 0.0122 -0.0122 0.0099 -0.0051 0.0030 ( 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. (0.04347) BD*( 1) C 5 - P 17 ( 40.43%) 0.6359* C 5 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) -0.0002 -0.5018 -0.0172 0.0020 -0.4989 0.0092 -0.4989 0.0092 0.4989 -0.0092 -0.0168 0.0168 0.0168 0.0000 0.0000 ( 59.57%) -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%) 0.5935* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.4993 -0.0144 0.5005 0.0117 0.5005 0.0117 -0.0122 -0.0122 -0.0099 -0.0051 0.0030 ( 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%) 0.5935* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5005 -0.0117 -0.4993 0.0144 0.5005 0.0117 -0.0122 0.0099 0.0122 0.0051 0.0030 ( 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%) 0.5935* C 9 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.5005 -0.0117 0.5005 0.0117 -0.4993 0.0144 0.0099 -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. (0.04347) BD*( 1) C 9 - P 17 ( 40.43%) 0.6359* C 9 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) -0.0002 -0.5018 -0.0172 0.0020 0.4989 -0.0092 -0.4989 0.0092 -0.4989 0.0092 0.0168 0.0168 -0.0168 0.0000 0.0000 ( 59.57%) -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%) 0.5935* C 13 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 -0.4993 0.0144 -0.5005 -0.0117 0.5005 0.0117 -0.0122 0.0122 0.0099 -0.0051 0.0030 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0100 0.0139 -0.0139 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5935* C 13 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5005 0.0117 0.4993 -0.0144 0.5005 0.0117 -0.0122 -0.0099 -0.0122 0.0051 0.0030 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 -0.0100 -0.0139 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.22%) 0.5935* C 13 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4989 0.0071 -0.0005 0.5005 0.0117 -0.5005 -0.0117 -0.4993 0.0144 0.0099 0.0122 -0.0122 0.0000 -0.0059 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0139 0.0139 0.0100 139. (0.04347) BD*( 1) C 13 - P 17 ( 40.43%) 0.6359* C 13 s( 25.21%)p 2.96( 74.71%)d 0.00( 0.08%) -0.0002 -0.5018 -0.0172 0.0020 -0.4989 0.0092 0.4989 -0.0092 -0.4989 0.0092 0.0168 -0.0168 0.0168 0.0000 0.0000 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.4972 -0.0007 0.0000 -0.4972 0.0007 0.0000 0.4972 -0.0007 0.0533 -0.0533 0.0533 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 124.9 45.0 123.8 45.0 1.1 -- -- -- 2. BD ( 1) C 1 - H 3 54.5 134.6 54.0 133.4 1.1 -- -- -- 3. BD ( 1) C 1 - H 4 54.5 315.4 54.0 316.6 1.1 -- -- -- 5. BD ( 1) C 5 - H 6 54.5 135.4 54.0 136.6 1.1 -- -- -- 6. BD ( 1) C 5 - H 7 124.9 225.0 123.8 225.0 1.1 -- -- -- 7. BD ( 1) C 5 - H 8 54.5 314.6 54.0 313.4 1.1 -- -- -- 9. BD ( 1) C 9 - H 10 125.5 225.4 126.0 226.6 1.1 -- -- -- 10. BD ( 1) C 9 - H 11 125.5 44.6 126.0 43.4 1.1 -- -- -- 11. BD ( 1) C 9 - H 12 55.1 315.0 56.2 315.0 1.1 -- -- -- 13. BD ( 1) C 13 - H 14 125.5 45.4 126.0 46.6 1.1 -- -- -- 14. BD ( 1) C 13 - H 15 125.5 224.6 126.0 223.4 1.1 -- -- -- 15. BD ( 1) C 13 - H 16 55.1 135.0 56.2 135.0 1.1 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 13. BD ( 1) C 13 - H 14 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.56 10.82 0.069 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.56 10.82 0.069 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.70 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98384 -0.69156 131(v) 2. BD ( 1) C 1 - H 3 1.98384 -0.69156 135(v) 3. BD ( 1) C 1 - H 4 1.98384 -0.69156 139(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78604 131(g),135(g),139(g),129(v) 132(v),137(v) 5. BD ( 1) C 5 - H 6 1.98384 -0.69156 135(v) 6. BD ( 1) C 5 - H 7 1.98384 -0.69156 127(v) 7. BD ( 1) C 5 - H 8 1.98384 -0.69156 139(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78604 127(g),135(g),139(g),124(v) 133(v),136(v) 9. BD ( 1) C 9 - H 10 1.98384 -0.69156 127(v) 10. BD ( 1) C 9 - H 11 1.98384 -0.69156 131(v) 11. BD ( 1) C 9 - H 12 1.98384 -0.69156 139(v) 12. BD ( 1) C 9 - P 17 1.98030 -0.78604 127(g),131(g),139(g),125(v) 128(v),138(v) 13. BD ( 1) C 13 - H 14 1.98384 -0.69156 131(v) 14. BD ( 1) C 13 - H 15 1.98384 -0.69156 127(v) 15. BD ( 1) C 13 - H 16 1.98384 -0.69156 135(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78604 127(g),131(g),135(g),126(v) 130(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25528 36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25528 58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25528 80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25528 102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49150 22. CR ( 2) P 17 1.99865 -7.46611 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96005 24. CR ( 4) P 17 1.99983 -4.96005 25. CR ( 5) P 17 1.99983 -4.96005 26. RY*( 1) C 1 0.00114 0.96601 27. RY*( 2) C 1 0.00094 0.65360 28. RY*( 3) C 1 0.00094 0.65360 29. RY*( 4) C 1 0.00016 0.83726 30. RY*( 5) C 1 0.00001 4.05543 31. RY*( 6) C 1 0.00001 2.03321 32. RY*( 7) C 1 0.00001 2.04857 33. RY*( 8) C 1 0.00001 2.05963 34. RY*( 9) C 1 0.00001 1.74794 35. RY*( 10) C 1 0.00001 1.74790 36. RY*( 1) H 2 0.00059 0.56933 37. RY*( 2) H 2 0.00007 2.06219 38. RY*( 3) H 2 0.00005 2.14039 39. RY*( 4) H 2 0.00000 2.81541 40. RY*( 1) H 3 0.00059 0.56933 41. RY*( 2) H 3 0.00007 2.06219 42. RY*( 3) H 3 0.00005 2.14039 43. RY*( 4) H 3 0.00000 2.81541 44. RY*( 1) H 4 0.00059 0.56933 45. RY*( 2) H 4 0.00007 2.06219 46. RY*( 3) H 4 0.00005 2.14039 47. RY*( 4) H 4 0.00000 2.81541 48. RY*( 1) C 5 0.00114 0.96601 49. RY*( 2) C 5 0.00094 0.65360 50. RY*( 3) C 5 0.00094 0.65360 51. RY*( 4) C 5 0.00016 0.83726 52. RY*( 5) C 5 0.00001 4.05543 53. RY*( 6) C 5 0.00001 2.03321 54. RY*( 7) C 5 0.00001 2.04857 55. RY*( 8) C 5 0.00001 2.05963 56. RY*( 9) C 5 0.00001 1.74794 57. RY*( 10) C 5 0.00001 1.74790 58. RY*( 1) H 6 0.00059 0.56933 59. RY*( 2) H 6 0.00007 2.06219 60. RY*( 3) H 6 0.00005 2.14039 61. RY*( 4) H 6 0.00000 2.81541 62. RY*( 1) H 7 0.00059 0.56933 63. RY*( 2) H 7 0.00007 2.06219 64. RY*( 3) H 7 0.00005 2.14039 65. RY*( 4) H 7 0.00000 2.81541 66. RY*( 1) H 8 0.00059 0.56933 67. RY*( 2) H 8 0.00007 2.06219 68. RY*( 3) H 8 0.00005 2.14039 69. RY*( 4) H 8 0.00000 2.81541 70. RY*( 1) C 9 0.00114 0.96601 71. RY*( 2) C 9 0.00094 0.65360 72. RY*( 3) C 9 0.00094 0.65360 73. RY*( 4) C 9 0.00016 0.83726 74. RY*( 5) C 9 0.00001 4.05543 75. RY*( 6) C 9 0.00001 2.03321 76. RY*( 7) C 9 0.00001 2.04857 77. RY*( 8) C 9 0.00001 2.05963 78. RY*( 9) C 9 0.00001 1.74794 79. RY*( 10) C 9 0.00001 1.74790 80. RY*( 1) H 10 0.00059 0.56933 81. RY*( 2) H 10 0.00007 2.06219 82. RY*( 3) H 10 0.00005 2.14039 83. RY*( 4) H 10 0.00000 2.81541 84. RY*( 1) H 11 0.00059 0.56933 85. RY*( 2) H 11 0.00007 2.06219 86. RY*( 3) H 11 0.00005 2.14039 87. RY*( 4) H 11 0.00000 2.81541 88. RY*( 1) H 12 0.00059 0.56933 89. RY*( 2) H 12 0.00007 2.06219 90. RY*( 3) H 12 0.00005 2.14039 91. RY*( 4) H 12 0.00000 2.81541 92. RY*( 1) C 13 0.00114 0.96601 93. RY*( 2) C 13 0.00094 0.65360 94. RY*( 3) C 13 0.00094 0.65360 95. RY*( 4) C 13 0.00016 0.83726 96. RY*( 5) C 13 0.00001 4.05543 97. RY*( 6) C 13 0.00001 2.03321 98. RY*( 7) C 13 0.00001 2.04857 99. RY*( 8) C 13 0.00001 2.05963 100. RY*( 9) C 13 0.00001 1.74794 101. RY*( 10) C 13 0.00001 1.74790 102. RY*( 1) H 14 0.00059 0.56933 103. RY*( 2) H 14 0.00007 2.06219 104. RY*( 3) H 14 0.00005 2.14039 105. RY*( 4) H 14 0.00000 2.81541 106. RY*( 1) H 15 0.00059 0.56933 107. RY*( 2) H 15 0.00007 2.06219 108. RY*( 3) H 15 0.00005 2.14039 109. RY*( 4) H 15 0.00000 2.81541 110. RY*( 1) H 16 0.00059 0.56933 111. RY*( 2) H 16 0.00007 2.06219 112. RY*( 3) H 16 0.00005 2.14039 113. RY*( 4) H 16 0.00000 2.81541 114. RY*( 1) P 17 0.00546 0.85534 115. RY*( 2) P 17 0.00546 0.85534 116. RY*( 3) P 17 0.00546 0.85534 117. RY*( 4) P 17 0.00449 0.65138 118. RY*( 5) P 17 0.00449 0.65138 119. RY*( 6) P 17 0.00205 0.50118 120. RY*( 7) P 17 0.00048 0.22993 121. RY*( 8) P 17 0.00048 0.22993 122. RY*( 9) P 17 0.00048 0.22993 123. RY*( 10) P 17 0.00000 3.25281 124. BD*( 1) C 1 - H 2 0.00439 0.27758 125. BD*( 1) C 1 - H 3 0.00439 0.27758 126. BD*( 1) C 1 - H 4 0.00439 0.27758 127. BD*( 1) C 1 - P 17 0.04347 0.03221 128. BD*( 1) C 5 - H 6 0.00439 0.27758 129. BD*( 1) C 5 - H 7 0.00439 0.27758 130. BD*( 1) C 5 - H 8 0.00439 0.27758 131. BD*( 1) C 5 - P 17 0.04347 0.03221 132. BD*( 1) C 9 - H 10 0.00439 0.27758 133. BD*( 1) C 9 - H 11 0.00439 0.27758 134. BD*( 1) C 9 - H 12 0.00439 0.27758 135. BD*( 1) C 9 - P 17 0.04347 0.03221 136. BD*( 1) C 13 - H 14 0.00439 0.27758 137. BD*( 1) C 13 - H 15 0.00439 0.27758 138. BD*( 1) C 13 - H 16 0.00439 0.27758 139. BD*( 1) C 13 - P 17 0.04347 0.03221 ------------------------------- Total Lewis 49.72305 ( 99.4461%) Valence non-Lewis 0.22660 ( 0.4532%) Rydberg non-Lewis 0.05035 ( 0.1007%) ------------------------------- 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 --- 0.0013 0.0022 0.0023 50.6363 50.6363 50.6363 Low frequencies --- 187.9205 213.0047 213.0047 Diagonal vibrational polarizability: 3.5383069 3.5383069 3.5383070 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 -- 187.9205 212.9352 212.9352 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0210 0.0274 0.0274 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 0.01 0.00 2 1 -0.20 0.20 0.00 -0.02 0.02 0.04 -0.30 0.30 0.00 3 1 0.00 -0.20 0.20 -0.02 -0.03 0.04 -0.02 -0.28 0.28 4 1 0.20 0.00 -0.20 0.00 -0.02 0.00 0.28 0.02 -0.29 5 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.00 6 1 -0.20 0.00 -0.20 0.00 -0.02 0.00 0.28 0.02 0.28 7 1 0.20 -0.20 0.00 -0.02 0.02 -0.04 -0.30 0.30 0.00 8 1 0.00 0.20 0.20 -0.02 -0.04 -0.04 -0.02 -0.27 -0.28 9 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.02 10 1 0.00 0.20 -0.20 0.02 -0.28 0.28 0.02 -0.01 0.01 11 1 0.20 0.00 0.20 -0.28 0.02 -0.28 0.03 -0.02 0.03 12 1 -0.20 -0.20 0.00 0.30 0.30 0.00 -0.01 -0.02 0.04 13 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 -0.02 14 1 0.00 -0.20 -0.20 0.02 -0.28 -0.28 0.02 0.00 0.00 15 1 -0.20 0.00 0.20 -0.28 0.02 0.28 0.04 -0.02 -0.04 16 1 0.20 0.20 0.00 0.30 0.30 0.00 -0.02 -0.02 -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 -- 212.9352 226.8587 226.8587 Red. masses -- 1.0255 2.3535 2.3535 Frc consts -- 0.0274 0.0714 0.0714 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.07 -0.07 0.14 -0.12 0.12 0.00 2 1 0.18 -0.18 0.00 0.00 0.00 0.29 -0.17 0.17 0.00 3 1 -0.03 0.21 -0.21 -0.15 -0.15 0.15 -0.25 0.09 -0.09 4 1 -0.21 0.03 0.20 -0.15 -0.15 0.15 -0.09 0.25 0.09 5 6 0.01 -0.01 0.00 0.07 0.07 0.14 0.12 -0.12 0.00 6 1 0.22 -0.03 0.22 0.15 0.15 0.15 0.09 -0.25 0.09 7 1 -0.19 0.19 0.00 0.00 0.00 0.29 0.17 -0.17 0.00 8 1 0.03 -0.22 -0.22 0.15 0.15 0.15 0.25 -0.09 -0.09 9 6 0.01 0.01 0.00 -0.07 0.07 -0.14 -0.12 -0.12 0.00 10 1 0.03 0.21 -0.21 -0.15 0.15 -0.15 -0.25 -0.09 0.09 11 1 0.22 0.03 0.21 -0.15 0.15 -0.15 -0.09 -0.25 -0.09 12 1 -0.19 -0.19 0.00 0.00 0.00 -0.29 -0.17 -0.17 0.00 13 6 -0.01 -0.01 0.00 0.07 -0.07 -0.14 0.12 0.12 0.00 14 1 -0.03 -0.21 -0.21 0.15 -0.15 -0.15 0.25 0.09 0.09 15 1 -0.21 -0.03 0.21 0.15 -0.15 -0.15 0.09 0.25 -0.09 16 1 0.18 0.18 0.00 0.00 0.00 -0.29 0.17 0.17 0.00 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 269.9937 269.9937 269.9937 Red. masses -- 2.4736 2.4736 2.4736 Frc consts -- 0.1062 0.1062 0.1062 IR Inten -- 1.8128 1.8128 1.8128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.10 0.05 -0.03 -0.03 -0.14 -0.11 0.11 0.00 2 1 0.00 -0.01 0.24 -0.10 -0.09 -0.28 -0.18 0.18 0.01 3 1 -0.19 -0.20 0.06 0.04 0.05 -0.15 -0.31 0.04 -0.14 4 1 -0.20 -0.19 0.06 0.04 0.05 -0.14 -0.05 0.31 0.14 5 6 0.10 0.10 0.06 -0.04 -0.03 0.14 -0.11 0.11 0.00 6 1 0.20 0.19 0.06 0.03 0.04 0.14 -0.04 0.31 -0.14 7 1 0.00 0.00 0.26 -0.10 -0.09 0.27 -0.18 0.18 0.00 8 1 0.20 0.20 0.06 0.03 0.04 0.14 -0.31 0.04 0.14 9 6 0.10 -0.10 0.05 0.10 0.11 0.00 0.03 -0.04 -0.14 10 1 0.20 -0.20 0.06 0.31 0.05 -0.14 -0.04 0.04 -0.14 11 1 0.20 -0.19 0.06 0.04 0.32 0.13 -0.04 0.03 -0.15 12 1 0.01 0.00 0.25 0.18 0.18 -0.01 0.09 -0.10 -0.27 13 6 -0.10 0.10 0.05 0.11 0.10 0.00 0.03 -0.03 0.14 14 1 -0.19 0.20 0.06 0.32 0.04 0.14 -0.05 0.04 0.14 15 1 -0.20 0.20 0.06 0.05 0.31 -0.14 -0.04 0.03 0.15 16 1 0.00 0.01 0.25 0.18 0.18 0.00 0.09 -0.10 0.27 17 15 0.00 0.00 -0.13 -0.09 -0.09 0.00 0.09 -0.09 0.00 10 11 12 A1 T2 T2 Frequencies -- 614.2376 760.3613 760.3613 Red. masses -- 3.8966 3.6132 3.6132 Frc consts -- 0.8662 1.2308 1.2308 IR Inten -- 0.0000 4.3788 4.3788 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.15 0.15 -0.02 -0.02 0.04 0.19 0.18 0.19 2 1 0.14 0.14 0.14 -0.14 -0.15 -0.21 0.18 0.20 0.19 3 1 0.14 0.14 0.14 0.12 0.14 0.02 0.15 0.17 0.16 4 1 0.14 0.14 0.14 0.13 0.10 0.01 0.20 0.21 0.21 5 6 -0.15 -0.15 0.15 0.18 0.19 -0.17 0.05 0.04 -0.10 6 1 -0.14 -0.14 0.14 0.13 0.13 -0.17 0.20 0.19 -0.10 7 1 -0.14 -0.14 0.14 0.23 0.22 -0.25 -0.09 -0.06 0.14 8 1 -0.14 -0.14 0.14 0.15 0.14 -0.18 0.13 0.17 -0.05 9 6 0.15 -0.15 -0.15 0.09 -0.13 -0.07 -0.12 0.07 0.07 10 1 0.14 -0.14 -0.14 0.14 -0.07 -0.18 0.10 -0.04 -0.05 11 1 0.14 -0.14 -0.14 -0.04 0.08 0.01 -0.11 0.19 0.21 12 1 0.14 -0.14 -0.14 0.23 -0.15 -0.23 -0.09 0.20 0.17 13 6 -0.15 0.15 -0.15 -0.12 0.07 -0.05 0.02 -0.08 0.01 14 1 -0.14 0.14 -0.14 0.10 -0.06 0.02 0.13 -0.04 0.16 15 1 -0.14 0.14 -0.14 -0.05 0.12 -0.17 -0.11 0.17 -0.10 16 1 -0.14 0.14 -0.14 -0.14 0.22 -0.23 0.17 -0.07 0.16 17 15 0.00 0.00 0.00 -0.08 -0.07 0.14 -0.08 -0.12 -0.10 13 14 15 T2 T1 T1 Frequencies -- 760.3613 830.7910 830.7910 Red. masses -- 3.6132 1.1716 1.1716 Frc consts -- 1.2308 0.4765 0.4765 IR Inten -- 4.3788 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.03 0.04 0.02 -0.06 0.02 -0.04 0.02 2 1 0.10 -0.03 0.04 0.20 0.23 0.33 -0.12 0.01 -0.09 3 1 0.21 0.12 0.19 -0.21 -0.23 -0.04 -0.12 -0.01 -0.15 4 1 -0.07 -0.16 -0.13 -0.20 -0.12 0.04 0.12 0.21 0.15 5 6 -0.04 0.03 -0.01 0.04 0.02 0.06 0.02 -0.04 -0.02 6 1 -0.07 -0.16 0.15 -0.20 -0.12 -0.04 0.12 0.21 -0.15 7 1 0.04 -0.09 0.03 0.20 0.23 -0.33 -0.13 0.01 0.09 8 1 0.20 0.11 -0.16 -0.21 -0.23 0.04 -0.12 -0.01 0.15 9 6 0.12 -0.13 -0.17 -0.04 -0.02 -0.02 -0.02 0.04 -0.06 10 1 0.23 -0.24 -0.17 0.21 -0.12 -0.14 0.12 -0.20 0.04 11 1 0.22 -0.19 -0.13 -0.01 0.12 0.14 0.23 -0.21 -0.04 12 1 0.05 -0.03 0.01 0.01 0.12 0.09 -0.23 0.20 0.33 13 6 0.15 -0.16 0.19 -0.04 -0.02 0.02 -0.02 0.04 0.06 14 1 0.23 -0.24 0.19 0.21 -0.13 0.15 0.12 -0.20 -0.04 15 1 0.22 -0.19 0.16 -0.01 0.12 -0.15 0.23 -0.21 0.04 16 1 0.11 -0.09 0.07 0.01 0.13 -0.09 -0.23 0.20 -0.33 17 15 -0.14 0.11 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 T1 E E Frequencies -- 830.7910 977.4666 977.4666 Red. masses -- 1.1716 1.2962 1.2962 Frc consts -- 0.4765 0.7297 0.7297 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 -0.06 0.06 0.00 0.03 0.03 -0.07 2 1 -0.11 0.11 0.00 0.10 -0.10 0.00 0.19 0.19 0.26 3 1 -0.24 -0.11 -0.21 0.23 0.11 0.22 -0.13 -0.18 -0.01 4 1 0.11 0.24 0.21 -0.12 -0.23 -0.22 -0.18 -0.13 -0.01 5 6 -0.04 0.04 0.00 0.06 -0.06 0.00 -0.03 -0.03 -0.07 6 1 -0.11 -0.24 0.21 0.12 0.23 -0.22 0.18 0.13 -0.01 7 1 0.11 -0.11 0.00 -0.10 0.10 0.00 -0.19 -0.19 0.26 8 1 0.24 0.11 -0.21 -0.23 -0.11 0.22 0.13 0.18 -0.01 9 6 -0.04 -0.04 0.00 -0.06 -0.06 0.00 0.03 -0.03 0.07 10 1 0.24 -0.11 -0.21 0.23 -0.11 -0.22 -0.13 0.18 0.01 11 1 -0.11 0.24 0.21 -0.12 0.23 0.22 -0.18 0.13 0.01 12 1 0.11 0.11 0.00 0.10 0.10 0.00 0.19 -0.19 -0.26 13 6 0.04 0.04 0.00 0.06 0.06 0.00 -0.03 0.03 0.07 14 1 -0.24 0.11 -0.21 -0.23 0.11 -0.22 0.13 -0.18 0.01 15 1 0.11 -0.24 0.21 0.12 -0.23 0.22 0.18 -0.13 0.01 16 1 -0.11 -0.11 0.00 -0.10 -0.10 0.00 -0.19 0.19 -0.26 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 T2 T2 T2 Frequencies -- 1013.6490 1013.6490 1013.6490 Red. masses -- 1.5954 1.5954 1.5954 Frc consts -- 0.9658 0.9658 0.9658 IR Inten -- 77.3152 77.3152 77.3152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.00 -0.03 -0.03 0.08 0.04 0.03 -0.02 2 1 0.15 -0.13 0.02 -0.19 -0.20 -0.27 0.11 0.12 0.16 3 1 0.26 0.11 0.27 0.17 0.23 0.02 -0.04 -0.07 0.02 4 1 -0.14 -0.27 -0.27 0.22 0.14 -0.01 -0.06 -0.02 0.04 5 6 -0.07 0.07 0.00 0.01 0.02 0.07 0.05 0.04 0.05 6 1 -0.12 -0.26 0.26 -0.19 -0.14 0.03 -0.15 -0.08 -0.04 7 1 0.14 -0.14 0.00 0.14 0.13 -0.18 0.18 0.19 -0.25 8 1 0.27 0.13 -0.27 -0.12 -0.18 0.00 -0.10 -0.16 -0.02 9 6 -0.04 0.04 -0.03 0.01 -0.04 0.08 0.08 0.06 0.02 10 1 0.05 -0.11 0.04 -0.09 0.17 -0.04 -0.29 0.17 0.26 11 1 0.13 -0.08 0.02 -0.23 0.20 0.06 0.08 -0.23 -0.26 12 1 -0.17 0.15 0.22 0.19 -0.13 -0.21 -0.10 -0.18 -0.06 13 6 -0.04 0.04 0.03 -0.04 0.01 0.08 0.07 0.07 0.02 14 1 0.04 -0.10 -0.04 0.20 -0.24 0.06 -0.23 0.08 -0.26 15 1 0.11 -0.06 -0.02 0.18 -0.09 -0.05 0.16 -0.29 0.26 16 1 -0.15 0.14 -0.20 -0.14 0.20 -0.23 -0.17 -0.11 -0.04 17 15 0.06 -0.07 0.00 0.02 0.01 -0.09 -0.07 -0.06 -0.02 22 23 24 T2 T2 T2 Frequencies -- 1364.0965 1364.0965 1364.0965 Red. masses -- 1.2027 1.2027 1.2027 Frc consts -- 1.3185 1.3185 1.3185 IR Inten -- 21.0762 21.0762 21.0762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.05 0.05 0.05 -0.04 -0.04 -0.05 2 1 0.05 0.01 0.07 -0.13 -0.14 -0.32 0.12 0.12 0.27 3 1 0.07 0.03 0.04 -0.32 -0.15 -0.13 0.27 0.10 0.13 4 1 0.04 0.08 0.02 -0.15 -0.31 -0.13 0.10 0.27 0.13 5 6 -0.02 -0.01 0.01 0.06 0.06 -0.05 0.03 0.03 -0.04 6 1 0.05 0.09 -0.03 -0.16 -0.35 0.15 -0.08 -0.22 0.11 7 1 0.06 0.02 -0.09 -0.15 -0.16 0.35 -0.10 -0.10 0.21 8 1 0.09 0.03 -0.05 -0.35 -0.16 0.14 -0.22 -0.08 0.11 9 6 -0.06 0.05 0.05 -0.01 0.01 0.01 0.04 -0.04 -0.04 10 1 0.34 -0.16 -0.14 0.07 -0.04 -0.01 -0.24 0.09 0.11 11 1 0.16 -0.34 -0.14 0.02 -0.06 -0.04 -0.09 0.24 0.12 12 1 0.15 -0.14 -0.34 0.01 -0.04 -0.06 -0.10 0.11 0.24 13 6 -0.05 0.05 -0.05 -0.01 0.02 -0.02 -0.04 0.04 -0.04 14 1 0.33 -0.15 0.14 0.10 -0.05 0.03 0.25 -0.09 0.12 15 1 0.15 -0.33 0.13 0.04 -0.10 0.05 0.09 -0.25 0.12 16 1 0.14 -0.14 0.33 0.03 -0.06 0.10 0.11 -0.11 0.24 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A1 T1 T1 Frequencies -- 1386.1410 1456.6461 1456.6461 Red. masses -- 1.1858 1.0483 1.0483 Frc consts -- 1.3424 1.3105 1.3105 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 -0.02 0.00 0.02 0.00 0.02 -0.02 2 1 -0.11 -0.11 -0.24 0.18 -0.06 0.15 0.09 -0.19 -0.13 3 1 -0.24 -0.11 -0.11 -0.14 0.09 -0.20 -0.01 -0.25 0.25 4 1 -0.11 -0.24 -0.11 0.26 -0.01 -0.27 -0.06 0.14 0.17 5 6 -0.04 -0.04 0.04 -0.02 0.00 -0.02 0.00 0.02 0.02 6 1 0.11 0.24 -0.11 0.26 -0.01 0.27 -0.06 0.14 -0.17 7 1 0.11 0.11 -0.24 0.18 -0.06 -0.15 0.08 -0.18 0.13 8 1 0.24 0.11 -0.11 -0.14 0.09 0.20 -0.01 -0.25 -0.24 9 6 0.04 -0.04 -0.04 0.02 0.00 0.02 0.00 -0.02 0.02 10 1 -0.24 0.11 0.11 0.14 0.06 -0.17 0.01 0.26 -0.27 11 1 -0.11 0.24 0.11 -0.25 0.01 -0.24 -0.09 -0.14 -0.20 12 1 -0.11 0.11 0.24 -0.19 -0.08 0.13 0.06 0.18 0.15 13 6 -0.04 0.04 -0.04 0.02 0.00 -0.02 0.00 -0.02 -0.02 14 1 0.24 -0.11 0.11 0.14 0.06 0.17 0.01 0.26 0.27 15 1 0.11 -0.24 0.11 -0.25 0.01 0.24 -0.09 -0.14 0.20 16 1 0.11 -0.11 0.24 -0.19 -0.09 -0.13 0.07 0.18 -0.15 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 T1 E E Frequencies -- 1456.6461 1463.5993 1463.5993 Red. masses -- 1.0483 1.0423 1.0423 Frc consts -- 1.3105 1.3155 1.3155 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.02 0.02 0.00 -0.01 -0.01 0.02 2 1 -0.26 0.25 0.00 0.25 -0.25 0.00 0.07 0.07 0.17 3 1 0.14 0.18 -0.07 -0.15 -0.18 0.07 -0.08 0.19 -0.25 4 1 -0.18 -0.14 0.08 0.19 0.14 -0.07 0.19 -0.08 -0.25 5 6 -0.02 0.02 0.00 0.02 -0.02 0.00 0.01 0.01 0.02 6 1 0.18 0.14 0.07 -0.19 -0.14 -0.07 -0.19 0.08 -0.25 7 1 0.26 -0.26 0.00 -0.25 0.25 0.00 -0.07 -0.07 0.17 8 1 -0.14 -0.19 -0.08 0.15 0.18 0.07 0.08 -0.19 -0.25 9 6 -0.02 -0.02 0.00 -0.02 -0.02 0.00 -0.01 0.01 -0.02 10 1 -0.14 0.19 -0.08 -0.15 0.18 -0.07 -0.08 -0.19 0.25 11 1 0.18 -0.14 0.07 0.19 -0.14 0.07 0.19 0.08 0.25 12 1 0.26 0.26 0.00 0.25 0.25 0.00 0.07 -0.07 -0.17 13 6 0.02 0.02 0.00 0.02 0.02 0.00 0.01 -0.01 -0.02 14 1 0.14 -0.18 -0.07 0.15 -0.18 -0.07 0.08 0.19 0.25 15 1 -0.18 0.14 0.08 -0.19 0.14 0.07 -0.19 -0.08 0.25 16 1 -0.25 -0.25 0.00 -0.25 -0.25 0.00 -0.07 0.07 -0.17 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 T2 T2 T2 Frequencies -- 1481.8914 1481.8914 1481.8914 Red. masses -- 1.0407 1.0407 1.0407 Frc consts -- 1.3466 1.3466 1.3466 IR Inten -- 25.4208 25.4208 25.4208 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.01 0.00 -0.02 0.01 0.01 -0.02 2 1 0.30 -0.31 -0.01 -0.06 -0.04 -0.12 -0.08 -0.07 -0.18 3 1 -0.18 -0.23 0.09 0.09 -0.12 0.19 0.07 -0.18 0.24 4 1 0.22 0.19 -0.07 -0.14 0.07 0.20 -0.18 0.07 0.24 5 6 -0.02 0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.02 6 1 0.23 0.19 0.08 -0.12 0.06 -0.17 0.19 -0.08 0.26 7 1 0.31 -0.31 0.00 -0.05 -0.03 0.10 0.07 0.08 -0.19 8 1 -0.18 -0.23 -0.08 0.08 -0.10 -0.17 -0.08 0.20 0.26 9 6 0.00 0.01 -0.02 0.02 0.02 0.00 -0.01 0.01 -0.02 10 1 -0.07 -0.13 0.19 0.18 -0.23 0.09 -0.09 -0.17 0.24 11 1 0.12 0.08 0.18 -0.22 0.18 -0.07 0.20 0.07 0.25 12 1 0.03 -0.06 -0.11 -0.30 -0.31 -0.01 0.09 -0.06 -0.18 13 6 0.00 0.01 0.02 0.02 0.02 0.00 0.01 -0.01 -0.02 14 1 -0.07 -0.13 -0.18 0.19 -0.21 -0.06 0.07 0.20 0.25 15 1 0.11 0.08 -0.18 -0.24 0.18 0.10 -0.18 -0.09 0.25 16 1 0.03 -0.05 0.11 -0.31 -0.30 -0.01 -0.06 0.09 -0.18 17 15 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 34 35 36 T2 T2 T2 Frequencies -- 3064.4454 3064.4454 3064.4454 Red. masses -- 1.0329 1.0329 1.0329 Frc consts -- 5.7151 5.7151 5.7151 IR Inten -- 4.8408 4.8408 4.8408 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 -0.01 -0.01 2 1 0.16 0.16 -0.16 -0.23 -0.23 0.24 0.06 0.06 -0.06 3 1 -0.16 0.15 0.15 0.24 -0.23 -0.23 -0.07 0.07 0.07 4 1 0.15 -0.16 0.15 -0.23 0.24 -0.23 0.06 -0.06 0.06 5 6 0.01 0.01 -0.01 0.02 0.02 -0.02 0.00 0.00 0.00 6 1 -0.17 0.18 0.17 -0.22 0.23 0.22 0.04 -0.04 -0.04 7 1 -0.18 -0.18 -0.18 -0.22 -0.22 -0.22 0.05 0.04 0.05 8 1 0.18 -0.17 0.17 0.23 -0.22 0.22 -0.05 0.05 -0.05 9 6 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.02 0.02 0.02 10 1 0.18 0.17 0.17 -0.06 -0.06 -0.06 -0.22 -0.22 -0.22 11 1 -0.17 -0.18 0.17 0.06 0.06 -0.06 0.22 0.22 -0.22 12 1 -0.18 0.18 -0.18 0.06 -0.06 0.06 0.22 -0.22 0.22 13 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.02 -0.02 14 1 -0.16 -0.15 0.15 -0.05 -0.05 0.05 -0.24 -0.24 0.24 15 1 0.15 0.16 0.15 0.05 0.05 0.05 0.24 0.24 0.24 16 1 0.16 -0.16 -0.16 0.05 -0.05 -0.05 0.23 -0.23 -0.24 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 -- 3066.1530 3158.7341 3158.7341 Red. masses -- 1.0332 1.1059 1.1059 Frc consts -- 5.7230 6.5013 6.5013 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.03 0.03 0.00 0.02 0.02 -0.04 2 1 -0.17 -0.17 0.17 -0.01 0.01 0.00 -0.24 -0.24 0.23 3 1 0.17 -0.17 -0.17 0.20 -0.20 -0.21 -0.12 0.12 0.11 4 1 -0.17 0.17 -0.17 0.20 -0.20 0.21 0.12 -0.12 0.11 5 6 -0.01 -0.01 0.01 0.03 -0.03 0.00 -0.02 -0.02 -0.04 6 1 0.17 -0.17 -0.17 -0.20 0.20 0.21 -0.12 0.12 0.11 7 1 0.17 0.17 0.17 0.01 -0.01 0.00 0.24 0.24 0.23 8 1 -0.17 0.17 -0.17 -0.20 0.20 -0.21 0.12 -0.12 0.11 9 6 0.01 -0.01 -0.01 -0.03 -0.03 0.00 0.02 -0.02 0.04 10 1 0.17 0.17 0.17 0.20 0.20 0.21 -0.12 -0.12 -0.11 11 1 -0.17 -0.17 0.17 0.20 0.20 -0.21 0.12 0.12 -0.11 12 1 -0.17 0.17 -0.17 -0.01 -0.01 0.00 -0.24 0.24 -0.23 13 6 -0.01 0.01 -0.01 0.03 0.03 0.00 -0.02 0.02 0.04 14 1 -0.17 -0.17 0.17 -0.20 -0.20 0.21 0.12 0.12 -0.11 15 1 0.17 0.17 0.17 -0.20 -0.20 -0.21 -0.12 -0.12 -0.11 16 1 0.17 -0.17 -0.17 0.01 0.01 0.00 0.24 -0.24 -0.23 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 T1 T1 T1 Frequencies -- 3159.2689 3159.2689 3159.2689 Red. masses -- 1.1039 1.1039 1.1039 Frc consts -- 6.4913 6.4913 6.4913 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.04 0.01 -0.03 0.02 0.03 -0.03 0.00 2 1 0.27 0.27 -0.27 0.10 0.09 -0.09 0.00 -0.01 0.00 3 1 0.18 -0.19 -0.18 -0.09 0.08 0.09 -0.20 0.20 0.21 4 1 -0.10 0.09 -0.08 -0.18 0.18 -0.18 -0.20 0.20 -0.21 5 6 -0.03 -0.01 -0.04 0.01 -0.03 -0.02 -0.03 0.03 0.00 6 1 -0.09 0.09 0.08 -0.19 0.18 0.18 0.20 -0.20 -0.21 7 1 0.27 0.27 0.27 0.10 0.09 0.09 -0.01 0.00 0.00 8 1 0.18 -0.19 0.18 -0.09 0.08 -0.09 0.20 -0.20 0.21 9 6 0.03 0.01 0.02 -0.01 0.03 -0.04 -0.03 -0.03 0.00 10 1 -0.18 -0.18 -0.18 0.09 0.09 0.08 0.20 0.20 0.21 11 1 -0.08 -0.09 0.09 -0.19 -0.18 0.18 0.20 0.20 -0.21 12 1 -0.09 0.10 -0.09 0.27 -0.27 0.27 0.00 -0.01 0.00 13 6 0.03 0.01 -0.02 -0.01 0.03 0.04 0.03 0.03 0.00 14 1 -0.18 -0.19 0.19 0.09 0.10 -0.08 -0.20 -0.20 0.21 15 1 -0.09 -0.09 -0.09 -0.19 -0.18 -0.18 -0.20 -0.20 -0.21 16 1 -0.09 0.10 0.09 0.27 -0.27 -0.27 0.01 0.00 0.00 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 T2 T2 T2 Frequencies -- 3160.9210 3160.9210 3160.9210 Red. masses -- 1.1048 1.1048 1.1048 Frc consts -- 6.5034 6.5034 6.5034 IR Inten -- 3.7313 3.7313 3.7313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 0.04 -0.03 -0.01 -0.02 -0.02 0.04 2 1 -0.15 -0.15 0.14 -0.08 -0.09 0.08 0.23 0.24 -0.23 3 1 0.06 -0.06 -0.07 -0.24 0.25 0.25 0.13 -0.14 -0.13 4 1 0.21 -0.20 0.21 -0.17 0.17 -0.18 -0.11 0.10 -0.10 5 6 -0.01 0.03 0.02 0.04 -0.03 0.02 0.02 0.02 0.04 6 1 0.20 -0.20 -0.20 -0.15 0.15 0.16 0.14 -0.13 -0.13 7 1 -0.14 -0.13 -0.13 -0.10 -0.11 -0.10 -0.23 -0.23 -0.23 8 1 0.07 -0.07 0.08 -0.25 0.26 -0.26 -0.10 0.11 -0.10 9 6 0.03 0.04 -0.02 0.03 0.01 0.02 0.02 -0.02 0.04 10 1 -0.16 -0.16 -0.17 -0.21 -0.21 -0.21 -0.11 -0.12 -0.11 11 1 -0.26 -0.25 0.26 -0.06 -0.06 0.07 0.12 0.11 -0.11 12 1 0.11 -0.09 0.10 -0.15 0.16 -0.15 -0.22 0.22 -0.22 13 6 0.03 0.04 0.01 0.03 0.01 -0.02 -0.02 0.02 0.04 14 1 -0.16 -0.16 0.17 -0.19 -0.20 0.20 0.12 0.13 -0.12 15 1 -0.25 -0.24 -0.25 -0.07 -0.07 -0.08 -0.13 -0.12 -0.12 16 1 0.09 -0.08 -0.08 -0.13 0.13 0.13 0.24 -0.24 -0.24 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 -- 545.30702 545.30702 545.30702 X -0.49507 0.00000 0.86885 Y 0.86885 0.00000 0.49507 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) 0.15883 0.15883 0.15883 Rotational constants (GHZ): 3.30959 3.30959 3.30959 Zero-point vibrational energy 402141.3 (Joules/Mol) 96.11407 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 270.38 306.37 306.37 306.37 326.40 (Kelvin) 326.40 388.46 388.46 388.46 883.75 1093.99 1093.99 1093.99 1195.32 1195.32 1195.32 1406.35 1406.35 1458.41 1458.41 1458.41 1962.63 1962.63 1962.63 1994.35 2095.79 2095.79 2095.79 2105.79 2105.79 2132.11 2132.11 2132.11 4409.05 4409.05 4409.05 4411.50 4544.71 4544.71 4545.48 4545.48 4545.48 4547.85 4547.85 4547.85 Zero-point correction= 0.153168 (Hartree/Particle) Thermal correction to Energy= 0.161517 Thermal correction to Enthalpy= 0.162461 Thermal correction to Gibbs Free Energy= 0.124284 Sum of electronic and zero-point Energies= -500.674006 Sum of electronic and thermal Energies= -500.665657 Sum of electronic and thermal Enthalpies= -500.664712 Sum of electronic and thermal Free Energies= -500.702889 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.353 30.062 80.350 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 21.648 Vibrational 99.576 24.101 19.263 Vibration 1 0.633 1.856 2.248 Vibration 2 0.644 1.821 2.018 Vibration 3 0.644 1.821 2.018 Vibration 4 0.644 1.821 2.018 Vibration 5 0.651 1.800 1.904 Vibration 6 0.651 1.800 1.904 Vibration 7 0.674 1.728 1.596 Vibration 8 0.674 1.728 1.596 Vibration 9 0.674 1.728 1.596 Vibration 10 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.681232D-57 -57.166705 -131.631203 Total V=0 0.192891D+14 13.285311 30.590559 Vib (Bot) 0.166022D-68 -68.779833 -158.371419 Vib (Bot) 1 0.106583D+01 0.027687 0.063752 Vib (Bot) 2 0.931651D+00 -0.030747 -0.070797 Vib (Bot) 3 0.931651D+00 -0.030747 -0.070797 Vib (Bot) 4 0.931651D+00 -0.030747 -0.070797 Vib (Bot) 5 0.869385D+00 -0.060788 -0.139969 Vib (Bot) 6 0.869385D+00 -0.060788 -0.139969 Vib (Bot) 7 0.715802D+00 -0.145207 -0.334351 Vib (Bot) 8 0.715802D+00 -0.145207 -0.334351 Vib (Bot) 9 0.715802D+00 -0.145207 -0.334351 Vib (Bot) 10 0.239532D+00 -0.620637 -1.429070 Vib (V=0) 0.470092D+02 1.672183 3.850343 Vib (V=0) 1 0.167728D+01 0.224606 0.517174 Vib (V=0) 2 0.155734D+01 0.192384 0.442981 Vib (V=0) 3 0.155734D+01 0.192384 0.442981 Vib (V=0) 4 0.155734D+01 0.192384 0.442981 Vib (V=0) 5 0.150291D+01 0.176933 0.407404 Vib (V=0) 6 0.150291D+01 0.176933 0.407404 Vib (V=0) 7 0.137314D+01 0.137715 0.317100 Vib (V=0) 8 0.137314D+01 0.137715 0.317100 Vib (V=0) 9 0.137314D+01 0.137715 0.317100 Vib (V=0) 10 0.105441D+01 0.023011 0.052986 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.120123D+05 4.079627 9.393688 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019448 0.000019448 0.000019448 2 1 0.000003871 0.000003871 0.000000843 3 1 0.000000843 0.000003871 0.000003871 4 1 0.000003871 0.000000843 0.000003871 5 6 -0.000019448 -0.000019448 0.000019448 6 1 -0.000003871 -0.000000843 0.000003871 7 1 -0.000003871 -0.000003871 0.000000843 8 1 -0.000000843 -0.000003871 0.000003871 9 6 0.000019448 -0.000019448 -0.000019448 10 1 0.000000843 -0.000003871 -0.000003871 11 1 0.000003871 -0.000000843 -0.000003871 12 1 0.000003871 -0.000003871 -0.000000843 13 6 -0.000019448 0.000019448 -0.000019448 14 1 -0.000000843 0.000003871 -0.000003871 15 1 -0.000003871 0.000000843 -0.000003871 16 1 -0.000003871 0.000003871 -0.000000843 17 15 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019448 RMS 0.000009809 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 --- 0.00135 0.00179 0.00179 0.00179 0.00439 Eigenvalues --- 0.00439 0.00717 0.00717 0.00717 0.03904 Eigenvalues --- 0.03933 0.03933 0.03933 0.05294 0.05294 Eigenvalues --- 0.05294 0.06244 0.06244 0.09905 0.09905 Eigenvalues --- 0.09905 0.10188 0.10188 0.10188 0.11139 Eigenvalues --- 0.11139 0.16046 0.16046 0.16046 0.20358 Eigenvalues --- 0.35929 0.35929 0.35929 0.56645 0.65059 Eigenvalues --- 0.65059 0.65059 0.72838 0.72838 0.72838 Eigenvalues --- 0.83710 0.83710 0.83710 0.86638 0.86638 Angle between quadratic step and forces= 46.95 degrees. ClnCor: largest displacement from symmetrization is 2.24D-11 for atom 8. 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 1.98176 0.00002 0.00000 0.00013 0.00013 1.98189 Y1 1.98176 0.00002 0.00000 0.00013 0.00013 1.98189 Z1 1.98176 0.00002 0.00000 0.00013 0.00013 1.98189 X2 3.18043 0.00000 0.00000 0.00014 0.00014 3.18056 Y2 3.18043 0.00000 0.00000 0.00014 0.00014 3.18056 Z2 0.80081 0.00000 0.00000 0.00013 0.00013 0.80094 X3 0.80081 0.00000 0.00000 0.00013 0.00013 0.80094 Y3 3.18043 0.00000 0.00000 0.00014 0.00014 3.18056 Z3 3.18043 0.00000 0.00000 0.00014 0.00014 3.18056 X4 3.18043 0.00000 0.00000 0.00014 0.00014 3.18056 Y4 0.80081 0.00000 0.00000 0.00013 0.00013 0.80094 Z4 3.18043 0.00000 0.00000 0.00014 0.00014 3.18056 X5 -1.98176 -0.00002 0.00000 -0.00013 -0.00013 -1.98189 Y5 -1.98176 -0.00002 0.00000 -0.00013 -0.00013 -1.98189 Z5 1.98176 0.00002 0.00000 0.00013 0.00013 1.98189 X6 -3.18043 0.00000 0.00000 -0.00014 -0.00014 -3.18056 Y6 -0.80081 0.00000 0.00000 -0.00013 -0.00013 -0.80094 Z6 3.18043 0.00000 0.00000 0.00014 0.00014 3.18056 X7 -3.18043 0.00000 0.00000 -0.00014 -0.00014 -3.18056 Y7 -3.18043 0.00000 0.00000 -0.00014 -0.00014 -3.18056 Z7 0.80081 0.00000 0.00000 0.00013 0.00013 0.80094 X8 -0.80081 0.00000 0.00000 -0.00013 -0.00013 -0.80094 Y8 -3.18043 0.00000 0.00000 -0.00014 -0.00014 -3.18056 Z8 3.18043 0.00000 0.00000 0.00014 0.00014 3.18056 X9 1.98176 0.00002 0.00000 0.00013 0.00013 1.98189 Y9 -1.98176 -0.00002 0.00000 -0.00013 -0.00013 -1.98189 Z9 -1.98176 -0.00002 0.00000 -0.00013 -0.00013 -1.98189 X10 0.80081 0.00000 0.00000 0.00013 0.00013 0.80094 Y10 -3.18043 0.00000 0.00000 -0.00014 -0.00014 -3.18056 Z10 -3.18043 0.00000 0.00000 -0.00014 -0.00014 -3.18056 X11 3.18043 0.00000 0.00000 0.00014 0.00014 3.18056 Y11 -0.80081 0.00000 0.00000 -0.00013 -0.00013 -0.80094 Z11 -3.18043 0.00000 0.00000 -0.00014 -0.00014 -3.18056 X12 3.18043 0.00000 0.00000 0.00014 0.00014 3.18056 Y12 -3.18043 0.00000 0.00000 -0.00014 -0.00014 -3.18056 Z12 -0.80081 0.00000 0.00000 -0.00013 -0.00013 -0.80094 X13 -1.98176 -0.00002 0.00000 -0.00013 -0.00013 -1.98189 Y13 1.98176 0.00002 0.00000 0.00013 0.00013 1.98189 Z13 -1.98176 -0.00002 0.00000 -0.00013 -0.00013 -1.98189 X14 -0.80081 0.00000 0.00000 -0.00013 -0.00013 -0.80094 Y14 3.18043 0.00000 0.00000 0.00014 0.00014 3.18056 Z14 -3.18043 0.00000 0.00000 -0.00014 -0.00014 -3.18056 X15 -3.18043 0.00000 0.00000 -0.00014 -0.00014 -3.18056 Y15 0.80081 0.00000 0.00000 0.00013 0.00013 0.80094 Z15 -3.18043 0.00000 0.00000 -0.00014 -0.00014 -3.18056 X16 -3.18043 0.00000 0.00000 -0.00014 -0.00014 -3.18056 Y16 3.18043 0.00000 0.00000 0.00014 0.00014 3.18056 Z16 -0.80081 0.00000 0.00000 -0.00013 -0.00013 -0.80094 X17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000138 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-2.216659D-08 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 15:24:15 2019.