Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9152. 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 08-May-2019 ****************************************** %chk=H:\Year 2 - Inorganic Computing Lab\3rdYearLab\[P(CH3)4]+\isi17_[P(CH3)4]_F REQ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,savenbo,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=1,73=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------- [P(CH3)4]+_FREQ_isi17 --------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P 0.00002 0.00007 0.00016 C -0.90206 -1.48386 0.53282 H -1.38678 -1.29978 1.49543 H -1.66514 -1.7411 -0.20671 H -0.20988 -2.32373 0.63738 C 1.26181 0.41909 1.23771 H 1.96581 -0.4103 1.34655 H 1.80917 1.31215 0.92422 H 0.7874 0.61281 2.20355 C 0.80274 -0.32036 -1.59745 H 0.04953 -0.57153 -2.34911 H 1.34991 0.56797 -1.92442 H 1.50286 -1.15481 -1.50242 C -1.16251 1.38508 -0.1732 H -1.65141 1.58312 0.78451 H -0.62716 2.28343 -0.49227 H -1.92443 1.141 -0.91839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000019 0.000073 0.000156 2 6 0 -0.902064 -1.483858 0.532824 3 1 0 -1.386777 -1.299776 1.495430 4 1 0 -1.665140 -1.741099 -0.206712 5 1 0 -0.209884 -2.323729 0.637375 6 6 0 1.261805 0.419088 1.237713 7 1 0 1.965809 -0.410300 1.346546 8 1 0 1.809170 1.312154 0.924224 9 1 0 0.787395 0.612814 2.203546 10 6 0 0.802739 -0.320362 -1.597450 11 1 0 0.049527 -0.571530 -2.349113 12 1 0 1.349909 0.567967 -1.924420 13 1 0 1.502860 -1.154810 -1.502418 14 6 0 -1.162505 1.385075 -0.173197 15 1 0 -1.651409 1.583124 0.784514 16 1 0 -0.627164 2.283425 -0.492274 17 1 0 -1.924431 1.141002 -0.918388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.816464 0.000000 3 H 2.418399 1.093363 0.000000 4 H 2.418104 1.093330 1.780320 0.000000 5 H 2.418711 1.093356 1.780398 1.780368 0.000000 6 C 1.816377 2.966547 3.167949 3.914049 3.170066 7 H 2.417747 3.168496 3.471767 4.167425 2.982914 8 H 2.418364 3.914290 4.166837 4.761533 4.168754 9 H 2.418748 3.168851 2.981015 4.167155 3.474297 10 C 1.816420 2.966166 3.913967 3.169081 3.167543 11 H 2.418315 3.169137 4.168192 2.982928 3.472262 12 H 2.418408 3.914003 4.761648 4.168072 4.166252 13 H 2.418680 3.167671 4.166306 3.472580 2.979694 14 C 1.816520 2.965986 3.169075 3.166501 3.914044 15 H 2.418364 3.167214 2.981031 3.468887 4.166911 16 H 2.418583 3.913926 4.167410 4.166021 4.761943 17 H 2.418460 3.168776 3.474620 2.979970 4.167065 6 7 8 9 10 6 C 0.000000 7 H 1.093321 0.000000 8 H 1.093367 1.780376 0.000000 9 H 1.093356 1.780413 1.780383 0.000000 10 C 2.965751 3.166691 3.168099 3.913901 0.000000 11 H 3.913600 4.166057 4.166455 4.761704 1.093349 12 H 3.166862 3.469230 2.979850 4.166358 1.093358 13 H 3.169161 2.980807 3.473950 4.167800 1.093391 14 C 2.966661 3.913993 3.168675 3.169764 2.966344 15 H 3.169729 4.168199 3.473982 2.983776 3.914058 16 H 3.168093 4.166644 2.980865 3.472659 3.169502 17 H 3.914337 4.761348 4.167048 4.168867 3.167675 11 12 13 14 15 11 H 0.000000 12 H 1.780396 0.000000 13 H 1.780249 1.780292 0.000000 14 C 3.167323 3.169648 3.914335 0.000000 15 H 4.165974 4.168546 4.761906 1.093371 0.000000 16 H 3.472251 2.983732 4.168795 1.093359 1.780361 17 H 2.979304 3.473006 4.166313 1.093349 1.780418 16 17 16 H 0.000000 17 H 1.780338 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000019 -0.000073 -0.000156 2 6 0 -0.901883 1.484258 -0.532014 3 1 0 -1.386648 1.300749 -1.494704 4 1 0 -1.664905 1.741209 0.207679 5 1 0 -0.209595 2.324093 -0.636140 6 6 0 1.261715 -0.418600 -1.237970 7 1 0 1.965825 0.410753 -1.346384 8 1 0 1.808971 -1.311904 -0.924969 9 1 0 0.787252 -0.611753 -2.203892 10 6 0 0.802826 0.319411 1.597596 11 1 0 0.049668 0.570281 2.349413 12 1 0 1.349888 -0.569163 1.924081 13 1 0 1.503054 1.153817 1.502986 14 6 0 -1.162683 -1.385013 0.172497 15 1 0 -1.651640 -1.582491 -0.785305 16 1 0 -0.627451 -2.283602 0.491084 17 1 0 -1.924556 -1.141234 0.917838 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3096137 3.3085035 3.3082215 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6701355454 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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. Keep R1 ints in memory in canonical form, NReq=48791934. 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) = -500.827049478 A.U. after 11 cycles NFock= 11 Conv=0.52D-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 0.10542373D+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 canonical form, NReq=48718467. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.28D-15 1.85D-09 XBig12= 3.88D+01 2.30D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.28D-15 1.85D-09 XBig12= 1.29D+00 3.40D-01. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 6.06D-03 2.05D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.77D-06 5.14D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.27D-09 1.18D-05. 10 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.96D-12 4.62D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.53D-15 6.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 268 with 54 vectors. Isotropic polarizability for W= 0.000000 60.53 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.34284 -10.37615 -10.37614 -10.37613 -10.37612 Alpha occ. eigenvalues -- -6.80826 -4.96980 -4.96980 -4.96980 -0.99273 Alpha occ. eigenvalues -- -0.89086 -0.89082 -0.89082 -0.73299 -0.63374 Alpha occ. eigenvalues -- -0.63373 -0.63373 -0.60226 -0.60223 -0.57876 Alpha occ. eigenvalues -- -0.57875 -0.57874 -0.53928 -0.53928 -0.53926 Alpha virt. eigenvalues -- -0.11010 -0.11008 -0.11001 -0.10155 -0.05102 Alpha virt. eigenvalues -- -0.04132 -0.04128 -0.03827 -0.03824 -0.03823 Alpha virt. eigenvalues -- 0.00634 0.00636 0.00638 0.02553 0.02554 Alpha virt. eigenvalues -- 0.02557 0.19718 0.19721 0.19728 0.24759 Alpha virt. eigenvalues -- 0.24762 0.29672 0.43575 0.43576 0.43583 Alpha virt. eigenvalues -- 0.46729 0.46743 0.46745 0.47401 0.56966 Alpha virt. eigenvalues -- 0.56970 0.57676 0.57697 0.57699 0.68542 Alpha virt. eigenvalues -- 0.68543 0.68548 0.69731 0.69732 0.69741 Alpha virt. eigenvalues -- 0.71101 0.71612 0.71616 0.71622 0.74105 Alpha virt. eigenvalues -- 0.74107 0.81604 0.81610 0.81613 1.09542 Alpha virt. eigenvalues -- 1.09578 1.09583 1.22825 1.22826 1.22827 Alpha virt. eigenvalues -- 1.23841 1.30721 1.30726 1.50559 1.50580 Alpha virt. eigenvalues -- 1.50592 1.75106 1.85227 1.85229 1.85231 Alpha virt. eigenvalues -- 1.85327 1.87422 1.87427 1.87998 1.87999 Alpha virt. eigenvalues -- 1.88000 1.93260 1.93262 1.93265 1.96527 Alpha virt. eigenvalues -- 1.96532 1.96536 2.14675 2.14678 2.14680 Alpha virt. eigenvalues -- 2.19097 2.19102 2.19108 2.19399 2.19405 Alpha virt. eigenvalues -- 2.41956 2.47493 2.47498 2.47508 2.61123 Alpha virt. eigenvalues -- 2.61125 2.65351 2.65355 2.65358 2.67371 Alpha virt. eigenvalues -- 2.67376 2.67379 2.95808 3.00632 3.00639 Alpha virt. eigenvalues -- 3.00640 3.22445 3.22446 3.22452 3.24320 Alpha virt. eigenvalues -- 3.24323 3.25145 3.25146 3.25151 3.34973 Alpha virt. eigenvalues -- 4.26249 4.27332 4.27344 4.27347 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.34284 -10.37615 -10.37614 -10.37613 -10.37612 1 1 P 1S 0.99624 0.00000 -0.00001 -0.00001 -0.00001 2 2S 0.01418 -0.00003 -0.00019 -0.00017 -0.00021 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02733 -0.00010 -0.00065 -0.00058 -0.00069 7 3PX 0.00000 -0.00040 0.00009 -0.00024 0.00017 8 3PY 0.00000 -0.00021 -0.00033 0.00030 0.00009 9 3PZ 0.00000 0.00021 -0.00022 -0.00021 0.00035 10 4S 0.00415 0.00137 0.00920 0.00820 0.00987 11 4PX 0.00000 -0.00211 0.00049 -0.00124 0.00086 12 4PY 0.00000 -0.00112 -0.00175 0.00156 0.00049 13 4PZ 0.00000 0.00111 -0.00115 -0.00107 0.00181 14 5XX 0.00945 -0.00002 -0.00012 -0.00012 -0.00015 15 5YY 0.00945 0.00000 -0.00014 -0.00009 -0.00015 16 5ZZ 0.00946 -0.00004 -0.00013 -0.00013 -0.00012 17 5XY 0.00000 0.00003 0.00001 -0.00003 0.00000 18 5XZ 0.00000 0.00002 -0.00003 0.00000 0.00003 19 5YZ 0.00000 -0.00001 0.00001 -0.00002 0.00001 20 2 C 1S 0.00000 -0.01808 -0.14657 0.97357 0.12753 21 2S 0.00007 -0.00089 -0.00723 0.04924 0.00660 22 2PX 0.00004 0.00004 -0.00004 0.00021 0.00001 23 2PY -0.00007 0.00003 0.00008 -0.00033 -0.00005 24 2PZ 0.00003 -0.00002 0.00000 0.00013 -0.00002 25 3S 0.00069 0.00012 0.00120 -0.01620 -0.00316 26 3PX -0.00004 -0.00024 -0.00043 -0.00103 -0.00057 27 3PY 0.00006 0.00003 0.00064 0.00165 0.00109 28 3PZ -0.00002 0.00004 -0.00037 -0.00063 -0.00023 29 4XX -0.00003 0.00020 0.00133 -0.00881 -0.00116 30 4YY -0.00011 0.00013 0.00129 -0.00898 -0.00119 31 4ZZ 0.00001 0.00016 0.00135 -0.00875 -0.00115 32 4XY 0.00010 -0.00002 0.00003 0.00018 0.00007 33 4XZ -0.00003 0.00000 0.00001 -0.00006 -0.00004 34 4YZ 0.00006 0.00003 -0.00001 0.00010 0.00006 35 3 H 1S -0.00007 0.00001 0.00008 -0.00009 0.00000 36 2S -0.00033 -0.00015 -0.00104 0.00167 0.00036 37 3PX -0.00002 0.00002 -0.00003 -0.00009 0.00001 38 3PY 0.00001 0.00002 0.00005 -0.00007 -0.00004 39 3PZ -0.00003 -0.00002 -0.00001 -0.00021 -0.00001 40 4 H 1S -0.00007 0.00003 0.00005 -0.00010 0.00004 41 2S -0.00033 -0.00059 -0.00040 0.00185 -0.00033 42 3PX -0.00003 -0.00003 0.00004 -0.00014 -0.00007 43 3PY 0.00002 0.00006 -0.00001 0.00001 0.00002 44 3PZ 0.00001 0.00001 -0.00001 0.00018 0.00002 45 5 H 1S -0.00007 -0.00002 0.00005 -0.00010 0.00004 46 2S -0.00033 0.00046 -0.00055 0.00185 -0.00033 47 3PX 0.00001 0.00001 -0.00002 0.00018 0.00003 48 3PY 0.00004 -0.00007 -0.00001 0.00014 0.00006 49 3PZ -0.00001 0.00001 0.00002 0.00000 -0.00004 50 6 C 1S 0.00000 -0.59573 0.78551 0.09869 0.06517 51 2S 0.00007 -0.03002 0.03977 0.00512 0.00346 52 2PX -0.00006 0.00020 -0.00021 0.00000 -0.00003 53 2PY 0.00002 -0.00003 0.00010 -0.00002 0.00000 54 2PZ 0.00006 -0.00018 0.00022 0.00004 -0.00002 55 3S 0.00069 0.00915 -0.01337 -0.00251 -0.00219 56 3PX 0.00005 -0.00044 0.00130 0.00064 0.00092 57 3PY -0.00002 0.00001 -0.00055 -0.00012 -0.00024 58 3PZ -0.00005 0.00036 -0.00133 -0.00080 -0.00069 59 4XX -0.00008 0.00542 -0.00721 -0.00094 -0.00058 60 4YY 0.00001 0.00537 -0.00703 -0.00088 -0.00057 61 4ZZ -0.00007 0.00544 -0.00718 -0.00088 -0.00065 62 4XY 0.00004 -0.00005 0.00004 0.00005 0.00002 63 4XZ 0.00011 -0.00009 0.00019 0.00006 0.00006 64 4YZ -0.00004 0.00005 -0.00004 -0.00003 -0.00003 65 7 H 1S -0.00007 0.00007 -0.00008 0.00003 0.00005 66 2S -0.00033 -0.00093 0.00170 -0.00026 -0.00048 67 3PX 0.00003 -0.00011 0.00007 0.00006 0.00004 68 3PY 0.00002 -0.00012 0.00016 0.00002 0.00003 69 3PZ -0.00001 0.00002 0.00003 0.00000 -0.00004 70 8 H 1S -0.00007 0.00010 -0.00006 0.00000 0.00004 71 2S -0.00033 -0.00154 0.00114 0.00040 -0.00043 72 3PX 0.00003 -0.00001 0.00011 -0.00002 0.00003 73 3PY -0.00003 0.00010 -0.00016 0.00000 -0.00005 74 3PZ 0.00000 -0.00007 0.00008 0.00004 -0.00002 75 9 H 1S -0.00007 0.00010 -0.00006 0.00004 0.00001 76 2S -0.00033 -0.00153 0.00120 -0.00044 0.00021 77 3PX 0.00000 0.00010 -0.00010 0.00000 -0.00003 78 3PY -0.00001 0.00003 -0.00001 -0.00004 0.00001 79 3PZ -0.00004 0.00007 -0.00017 -0.00007 0.00002 80 10 C 1S 0.00000 -0.00931 -0.07086 -0.13924 0.98052 81 2S 0.00007 -0.00045 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0.00042 134 3PZ 0.00000 0.00000 0.00000 0.00016 135 17 H 1S -0.00390 0.00006 0.00002 0.00001 0.20910 136 2S -0.00885 0.00017 -0.00002 0.00006 0.08934 137 3PX 0.00005 0.00000 0.00000 0.00000 0.00000 138 3PY 0.00019 0.00000 0.00000 0.00000 0.00000 139 3PZ -0.00004 0.00000 0.00000 0.00000 0.00000 136 137 138 139 136 2S 0.09547 137 3PX 0.00000 0.00034 138 3PY 0.00000 0.00000 0.00018 139 3PZ 0.00000 0.00000 0.00000 0.00030 Gross orbital populations: 1 1 1 P 1S 1.99855 2 2S 1.98950 3 2PX 1.98891 4 2PY 1.98891 5 2PZ 1.98891 6 3S 1.21058 7 3PX 0.79629 8 3PY 0.79622 9 3PZ 0.79621 10 4S 0.14953 11 4PX 0.13204 12 4PY 0.13217 13 4PZ 0.13213 14 5XX 0.00290 15 5YY 0.01462 16 5ZZ 0.01601 17 5XY 0.05682 18 5XZ 0.05403 19 5YZ 0.03049 20 2 C 1S 1.99197 21 2S 0.68070 22 2PX 0.71849 23 2PY 0.68462 24 2PZ 0.73146 25 3S 0.69087 26 3PX 0.34944 27 3PY 0.31055 28 3PZ 0.36427 29 4XX -0.01091 30 4YY -0.00773 31 4ZZ -0.00880 32 4XY 0.00700 33 4XZ 0.00681 34 4YZ 0.00216 35 3 H 1S 0.51535 36 2S 0.27862 37 3PX 0.00354 38 3PY 0.00258 39 3PZ 0.00670 40 4 H 1S 0.51536 41 2S 0.27862 42 3PX 0.00522 43 3PY 0.00292 44 3PZ 0.00469 45 5 H 1S 0.51534 46 2S 0.27861 47 3PX 0.00438 48 3PY 0.00611 49 3PZ 0.00234 50 6 C 1S 1.99197 51 2S 0.68070 52 2PX 0.69946 53 2PY 0.73408 54 2PZ 0.70105 55 3S 0.69087 56 3PX 0.32771 57 3PY 0.36728 58 3PZ 0.32932 59 4XX -0.01039 60 4YY -0.00909 61 4ZZ -0.00807 62 4XY 0.00705 63 4XZ 0.00665 64 4YZ 0.00238 65 7 H 1S 0.51537 66 2S 0.27859 67 3PX 0.00497 68 3PY 0.00534 69 3PZ 0.00252 70 8 H 1S 0.51534 71 2S 0.27860 72 3PX 0.00401 73 3PY 0.00605 74 3PZ 0.00277 75 9 H 1S 0.51534 76 2S 0.27858 77 3PX 0.00330 78 3PY 0.00245 79 3PZ 0.00707 80 10 C 1S 1.99197 81 2S 0.68069 82 2PX 0.72264 83 2PY 0.73585 84 2PZ 0.67610 85 3S 0.69090 86 3PX 0.35417 87 3PY 0.36940 88 3PZ 0.30075 89 4XX -0.01100 90 4YY -0.00912 91 4ZZ -0.00714 92 4XY 0.00741 93 4XZ 0.00639 94 4YZ 0.00197 95 11 H 1S 0.51536 96 2S 0.27863 97 3PX 0.00477 98 3PY 0.00256 99 3PZ 0.00549 100 12 H 1S 0.51535 101 2S 0.27862 102 3PX 0.00382 103 3PY 0.00582 104 3PZ 0.00318 105 13 H 1S 0.51533 106 2S 0.27863 107 3PX 0.00474 108 3PY 0.00554 109 3PZ 0.00255 110 14 C 1S 1.99197 111 2S 0.68070 112 2PX 0.70534 113 2PY 0.69157 114 2PZ 0.73762 115 3S 0.69090 116 3PX 0.33441 117 3PY 0.31853 118 3PZ 0.37138 119 4XX -0.01057 120 4YY -0.00801 121 4ZZ -0.00889 122 4XY 0.00714 123 4XZ 0.00665 124 4YZ 0.00220 125 15 H 1S 0.51534 126 2S 0.27861 127 3PX 0.00366 128 3PY 0.00273 129 3PZ 0.00643 130 16 H 1S 0.51535 131 2S 0.27861 132 3PX 0.00355 133 3PY 0.00655 134 3PZ 0.00272 135 17 H 1S 0.51535 136 2S 0.27861 137 3PX 0.00533 138 3PY 0.00265 139 3PZ 0.00484 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.151031 0.345243 -0.021450 -0.021447 -0.021419 0.345284 2 C 0.345243 5.135689 0.377512 0.377499 0.377507 -0.032238 3 H -0.021450 0.377512 0.484085 -0.016365 -0.016356 -0.001800 4 H -0.021447 0.377499 -0.016365 0.484116 -0.016362 0.001668 5 H -0.021419 0.377507 -0.016356 -0.016362 0.484039 -0.001788 6 C 0.345284 -0.032238 -0.001800 0.001668 -0.001788 5.135684 7 H -0.021462 -0.001794 -0.000137 0.000006 0.000781 0.377493 8 H -0.021434 0.001667 0.000006 -0.000029 0.000005 0.377507 9 H -0.021440 -0.001794 0.000787 0.000006 -0.000137 0.377505 10 C 0.345244 -0.032270 0.001668 -0.001787 -0.001800 -0.032289 11 H -0.021445 -0.001787 0.000005 0.000781 -0.000137 0.001669 12 H -0.021441 0.001668 -0.000029 0.000005 0.000006 -0.001800 13 H -0.021410 -0.001802 0.000006 -0.000137 0.000789 -0.001789 14 C 0.345271 -0.032274 -0.001788 -0.001805 0.001667 -0.032230 15 H -0.021453 -0.001797 0.000786 -0.000138 0.000006 -0.001787 16 H -0.021441 0.001668 0.000005 0.000006 -0.000029 -0.001800 17 H -0.021425 -0.001794 -0.000137 0.000787 0.000006 0.001667 7 8 9 10 11 12 1 P -0.021462 -0.021434 -0.021440 0.345244 -0.021445 -0.021441 2 C -0.001794 0.001667 -0.001794 -0.032270 -0.001787 0.001668 3 H -0.000137 0.000006 0.000787 0.001668 0.000005 -0.000029 4 H 0.000006 -0.000029 0.000006 -0.001787 0.000781 0.000005 5 H 0.000781 0.000005 -0.000137 -0.001800 -0.000137 0.000006 6 C 0.377493 0.377507 0.377505 -0.032289 0.001669 -0.001800 7 H 0.484102 -0.016358 -0.016352 -0.001802 0.000006 -0.000138 8 H -0.016358 0.484034 -0.016354 -0.001795 0.000006 0.000788 9 H -0.016352 -0.016354 0.484003 0.001668 -0.000029 0.000006 10 C -0.001802 -0.001795 0.001668 5.135829 0.377504 0.377503 11 H 0.000006 0.000006 -0.000029 0.377504 0.484108 -0.016353 12 H -0.000138 0.000788 0.000006 0.377503 -0.016353 0.484083 13 H 0.000786 -0.000137 0.000005 0.377498 -0.016371 -0.016367 14 C 0.001669 -0.001799 -0.001787 -0.032252 -0.001804 -0.001784 15 H 0.000005 -0.000137 0.000780 0.001668 0.000006 0.000005 16 H 0.000006 0.000786 -0.000137 -0.001786 -0.000137 0.000780 17 H -0.000029 0.000006 0.000006 -0.001801 0.000789 -0.000137 13 14 15 16 17 1 P -0.021410 0.345271 -0.021453 -0.021441 -0.021425 2 C -0.001802 -0.032274 -0.001797 0.001668 -0.001794 3 H 0.000006 -0.001788 0.000786 0.000005 -0.000137 4 H -0.000137 -0.001805 -0.000138 0.000006 0.000787 5 H 0.000789 0.001667 0.000006 -0.000029 0.000006 6 C -0.001789 -0.032230 -0.001787 -0.001800 0.001667 7 H 0.000786 0.001669 0.000005 0.000006 -0.000029 8 H -0.000137 -0.001799 -0.000137 0.000786 0.000006 9 H 0.000005 -0.001787 0.000780 -0.000137 0.000006 10 C 0.377498 -0.032252 0.001668 -0.001786 -0.001801 11 H -0.016371 -0.001804 0.000006 -0.000137 0.000789 12 H -0.016367 -0.001784 0.000005 0.000780 -0.000137 13 H 0.484067 0.001666 -0.000029 0.000005 0.000006 14 C 0.001666 5.135694 0.377496 0.377506 0.377500 15 H -0.000029 0.377496 0.484087 -0.016359 -0.016360 16 H 0.000005 0.377506 -0.016359 0.484067 -0.016364 17 H 0.000006 0.377500 -0.016360 -0.016364 0.484067 Mulliken charges: 1 1 P 0.725195 2 C -0.510902 3 H 0.193202 4 H 0.193197 5 H 0.193222 6 C -0.510957 7 H 0.193219 8 H 0.193237 9 H 0.193265 10 C -0.511000 11 H 0.193191 12 H 0.193206 13 H 0.193214 14 C -0.510946 15 H 0.193222 16 H 0.193224 17 H 0.193213 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.725195 2 C 0.068718 6 C 0.068763 10 C 0.068611 14 C 0.068713 APT charges: 1 1 P 1.253235 2 C -0.269655 3 H 0.068783 4 H 0.068784 5 H 0.068827 6 C -0.269820 7 H 0.068761 8 H 0.068822 9 H 0.068853 10 C -0.269600 11 H 0.068764 12 H 0.068798 13 H 0.068775 14 C -0.269654 15 H 0.068778 16 H 0.068763 17 H 0.068785 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 1.253235 2 C -0.063261 6 C -0.063384 10 C -0.063262 14 C -0.063327 Electronic spatial extent (au): = 603.1475 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0002 Z= -0.0002 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2609 YY= -31.2644 ZZ= -31.2661 XY= 0.0001 XZ= 0.0003 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0029 YY= -0.0006 ZZ= -0.0023 XY= 0.0001 XZ= 0.0003 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0938 YYY= 0.2495 ZZZ= 0.8677 XYY= -1.6771 XXY= -0.4906 XXZ= -0.4844 XZZ= 1.5855 YZZ= 0.2380 YYZ= -0.3860 XYZ= 0.8923 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -245.5245 YYYY= -237.6570 ZZZZ= -236.7252 XXXY= 0.9983 XXXZ= -3.7545 YYYX= 0.1911 YYYZ= -5.0142 ZZZX= 2.4604 ZZZY= 4.5595 XXYY= -74.6873 XXZZ= -75.5913 YYZZ= -83.2827 XXYZ= 0.4622 YYXZ= 1.3033 ZZXY= -1.1862 N-N= 2.626701355454D+02 E-N=-1.693556698686D+03 KE= 4.978528922746D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342844 106.043708 2 O -10.376147 15.881654 3 O -10.376145 15.881921 4 O -10.376133 15.881864 5 O -10.376122 15.881961 6 O -6.808258 15.682458 7 O -4.969802 14.704880 8 O -4.969801 14.704880 9 O -4.969800 14.704861 10 O -0.992727 1.499369 11 O -0.890861 1.374110 12 O -0.890818 1.374145 13 O -0.890817 1.374158 14 O -0.732989 1.627637 15 O -0.633744 1.029751 16 O -0.633731 1.029649 17 O -0.633726 1.029699 18 O -0.602262 0.965568 19 O -0.602233 0.965644 20 O -0.578760 1.048099 21 O -0.578748 1.048096 22 O -0.578735 1.048080 23 O -0.539284 1.381447 24 O -0.539275 1.381376 25 O -0.539259 1.381432 26 V -0.110104 1.504197 27 V -0.110080 1.504193 28 V -0.110010 1.504074 29 V -0.101546 0.893128 30 V -0.051022 2.726386 31 V -0.041316 0.829337 32 V -0.041283 0.829334 33 V -0.038270 0.863132 34 V -0.038242 0.863006 35 V -0.038234 0.862969 36 V 0.006338 1.143289 37 V 0.006363 1.143707 38 V 0.006376 1.143717 39 V 0.025534 1.012246 40 V 0.025543 1.012224 41 V 0.025572 1.012328 42 V 0.197183 1.952239 43 V 0.197205 1.952202 44 V 0.197277 1.952091 45 V 0.247592 1.735066 46 V 0.247621 1.735227 47 V 0.296724 1.650451 48 V 0.435752 1.924709 49 V 0.435757 1.924633 50 V 0.435826 1.925887 51 V 0.467291 1.877777 52 V 0.467430 1.878820 53 V 0.467453 1.879121 54 V 0.474009 1.859473 55 V 0.569661 1.890961 56 V 0.569696 1.890878 57 V 0.576764 1.779493 58 V 0.576966 1.779543 59 V 0.576985 1.779590 60 V 0.685422 2.264653 61 V 0.685433 2.264468 62 V 0.685475 2.265545 63 V 0.697310 2.477479 64 V 0.697315 2.477486 65 V 0.697410 2.477385 66 V 0.711011 2.551965 67 V 0.716124 2.657743 68 V 0.716155 2.657727 69 V 0.716217 2.657752 70 V 0.741050 2.422153 71 V 0.741069 2.422044 72 V 0.816036 2.752584 73 V 0.816101 2.752487 74 V 0.816129 2.752627 75 V 1.095415 2.254307 76 V 1.095780 2.254751 77 V 1.095831 2.254805 78 V 1.228253 2.454481 79 V 1.228261 2.454530 80 V 1.228270 2.454534 81 V 1.238415 2.314851 82 V 1.307214 2.553964 83 V 1.307259 2.554042 84 V 1.505593 2.729097 85 V 1.505802 2.729349 86 V 1.505920 2.729477 87 V 1.751059 3.728041 88 V 1.852275 2.841509 89 V 1.852289 2.841510 90 V 1.852314 2.841526 91 V 1.853274 2.835578 92 V 1.874222 3.113314 93 V 1.874268 3.113355 94 V 1.879976 3.197034 95 V 1.879993 3.197060 96 V 1.880000 3.197047 97 V 1.932600 3.277145 98 V 1.932617 3.277128 99 V 1.932645 3.277079 100 V 1.965273 3.591442 101 V 1.965317 3.591616 102 V 1.965364 3.591708 103 V 2.146751 3.208502 104 V 2.146777 3.208543 105 V 2.146798 3.208553 106 V 2.190972 3.327711 107 V 2.191017 3.327877 108 V 2.191076 3.327955 109 V 2.193986 3.379028 110 V 2.194049 3.379109 111 V 2.419561 3.507021 112 V 2.474926 3.540267 113 V 2.474978 3.540281 114 V 2.475080 3.540441 115 V 2.611228 3.783786 116 V 2.611254 3.783822 117 V 2.653512 3.780424 118 V 2.653553 3.780464 119 V 2.653575 3.780494 120 V 2.673707 3.825181 121 V 2.673758 3.825232 122 V 2.673789 3.825264 123 V 2.958082 5.190939 124 V 3.006319 4.925427 125 V 3.006392 4.925525 126 V 3.006400 4.925564 127 V 3.224453 5.072901 128 V 3.224457 5.072938 129 V 3.224518 5.072969 130 V 3.243198 5.075787 131 V 3.243231 5.075830 132 V 3.251449 5.054873 133 V 3.251456 5.054942 134 V 3.251509 5.054978 135 V 3.349734 10.516618 136 V 4.262488 9.986769 137 V 4.273321 10.004894 138 V 4.273442 10.005147 139 V 4.273469 10.005204 Total kinetic energy from orbitals= 4.978528922746D+02 Exact polarizability: 60.533 0.000 60.523 0.000 0.001 60.519 Approx polarizability: 83.312 0.001 83.303 0.000 0.002 83.293 ******************************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: [P(CH3)4]+_FREQ_isi17 Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.49166 2 P 1 S Cor( 2S) 1.99865 -7.46649 3 P 1 S Val( 3S) 1.03691 -0.56886 4 P 1 S Ryd( 4S) 0.00204 0.50115 5 P 1 S Ryd( 5S) 0.00000 3.25254 6 P 1 px Cor( 2p) 1.99983 -4.96018 7 P 1 px Val( 3p) 0.75040 -0.24738 8 P 1 px Ryd( 4p) 0.00056 0.22901 9 P 1 py Cor( 2p) 1.99983 -4.96018 10 P 1 py Val( 3p) 0.75048 -0.24748 11 P 1 py Ryd( 4p) 0.00056 0.22885 12 P 1 pz Cor( 2p) 1.99983 -4.96018 13 P 1 pz Val( 3p) 0.75044 -0.24748 14 P 1 pz Ryd( 4p) 0.00056 0.22885 15 P 1 dxy Ryd( 3d) 0.01118 0.87316 16 P 1 dxz Ryd( 3d) 0.01065 0.85566 17 P 1 dyz Ryd( 3d) 0.00619 0.70794 18 P 1 dx2y2 Ryd( 3d) 0.00609 0.70474 19 P 1 dz2 Ryd( 3d) 0.00885 0.79600 20 C 2 S Cor( 1S) 1.99942 -10.25529 21 C 2 S Val( 2S) 1.20602 -0.52903 22 C 2 S Ryd( 3S) 0.00142 1.00831 23 C 2 S Ryd( 4S) 0.00001 4.10821 24 C 2 px Val( 2p) 1.29121 -0.31325 25 C 2 px Ryd( 3p) 0.00131 0.49349 26 C 2 py Val( 2p) 1.24637 -0.33175 27 C 2 py Ryd( 3p) 0.00205 0.47669 28 C 2 pz Val( 2p) 1.30837 -0.30618 29 C 2 pz Ryd( 3p) 0.00102 0.49980 30 C 2 dxy Ryd( 3d) 0.00101 2.17255 31 C 2 dxz Ryd( 3d) 0.00072 2.26687 32 C 2 dyz Ryd( 3d) 0.00037 1.84934 33 C 2 dx2y2 Ryd( 3d) 0.00026 1.83761 34 C 2 dz2 Ryd( 3d) 0.00064 2.10070 35 H 3 S Val( 1S) 0.70113 -0.07629 36 H 3 S Ryd( 2S) 0.00056 0.49633 37 H 3 px Ryd( 2p) 0.00012 2.27395 38 H 3 py Ryd( 2p) 0.00009 2.13958 39 H 3 pz Ryd( 2p) 0.00027 2.68209 40 H 4 S Val( 1S) 0.70115 -0.07629 41 H 4 S Ryd( 2S) 0.00056 0.49633 42 H 4 px Ryd( 2p) 0.00021 2.47832 43 H 4 py Ryd( 2p) 0.00010 2.16366 44 H 4 pz Ryd( 2p) 0.00017 2.45377 45 H 5 S Val( 1S) 0.70111 -0.07625 46 H 5 S Ryd( 2S) 0.00056 0.49628 47 H 5 px Ryd( 2p) 0.00016 2.40793 48 H 5 py Ryd( 2p) 0.00027 2.54285 49 H 5 pz Ryd( 2p) 0.00006 2.14478 50 C 6 S Cor( 1S) 1.99942 -10.25530 51 C 6 S Val( 2S) 1.20601 -0.52905 52 C 6 S Ryd( 3S) 0.00142 1.00826 53 C 6 S Ryd( 4S) 0.00001 4.10822 54 C 6 px Val( 2p) 1.26603 -0.32364 55 C 6 px Ryd( 3p) 0.00172 0.48398 56 C 6 py Val( 2p) 1.31186 -0.30476 57 C 6 py Ryd( 3p) 0.00096 0.50104 58 C 6 pz Val( 2p) 1.26812 -0.32284 59 C 6 pz Ryd( 3p) 0.00169 0.48487 60 C 6 dxy Ryd( 3d) 0.00070 2.29060 61 C 6 dxz Ryd( 3d) 0.00116 2.08984 62 C 6 dyz Ryd( 3d) 0.00035 1.88975 63 C 6 dx2y2 Ryd( 3d) 0.00041 1.86718 64 C 6 dz2 Ryd( 3d) 0.00040 2.08971 65 H 7 S Val( 1S) 0.70114 -0.07631 66 H 7 S Ryd( 2S) 0.00056 0.49636 67 H 7 px Ryd( 2p) 0.00020 2.42309 68 H 7 py Ryd( 2p) 0.00020 2.53700 69 H 7 pz Ryd( 2p) 0.00008 2.13568 70 H 8 S Val( 1S) 0.70111 -0.07630 71 H 8 S Ryd( 2S) 0.00056 0.49634 72 H 8 px Ryd( 2p) 0.00015 2.30699 73 H 8 py Ryd( 2p) 0.00024 2.60681 74 H 8 pz Ryd( 2p) 0.00009 2.18173 75 H 9 S Val( 1S) 0.70109 -0.07624 76 H 9 S Ryd( 2S) 0.00056 0.49625 77 H 9 px Ryd( 2p) 0.00011 2.25354 78 H 9 py Ryd( 2p) 0.00006 2.16129 79 H 9 pz Ryd( 2p) 0.00031 2.68069 80 C 10 S Cor( 1S) 1.99942 -10.25528 81 C 10 S Val( 2S) 1.20603 -0.52904 82 C 10 S Ryd( 3S) 0.00142 1.00837 83 C 10 S Ryd( 4S) 0.00001 4.10819 84 C 10 px Val( 2p) 1.29672 -0.31100 85 C 10 px Ryd( 3p) 0.00122 0.49557 86 C 10 py Val( 2p) 1.31423 -0.30378 87 C 10 py Ryd( 3p) 0.00093 0.50208 88 C 10 pz Val( 2p) 1.23506 -0.33641 89 C 10 pz Ryd( 3p) 0.00224 0.47241 90 C 10 dxy Ryd( 3d) 0.00075 2.32859 91 C 10 dxz Ryd( 3d) 0.00091 2.13454 92 C 10 dyz Ryd( 3d) 0.00024 1.86573 93 C 10 dx2y2 Ryd( 3d) 0.00039 1.91702 94 C 10 dz2 Ryd( 3d) 0.00072 1.98116 95 H 11 S Val( 1S) 0.70114 -0.07628 96 H 11 S Ryd( 2S) 0.00056 0.49633 97 H 11 px Ryd( 2p) 0.00018 2.46083 98 H 11 py Ryd( 2p) 0.00007 2.17681 99 H 11 pz Ryd( 2p) 0.00024 2.45806 100 H 12 S Val( 1S) 0.70113 -0.07628 101 H 12 S Ryd( 2S) 0.00056 0.49630 102 H 12 px Ryd( 2p) 0.00014 2.31286 103 H 12 py Ryd( 2p) 0.00023 2.59739 104 H 12 pz Ryd( 2p) 0.00012 2.18543 105 H 13 S Val( 1S) 0.70111 -0.07629 106 H 13 S Ryd( 2S) 0.00056 0.49632 107 H 13 px Ryd( 2p) 0.00018 2.42512 108 H 13 py Ryd( 2p) 0.00021 2.54727 109 H 13 pz Ryd( 2p) 0.00009 2.12316 110 C 14 S Cor( 1S) 1.99942 -10.25531 111 C 14 S Val( 2S) 1.20603 -0.52904 112 C 14 S Ryd( 3S) 0.00142 1.00830 113 C 14 S Ryd( 4S) 0.00001 4.10819 114 C 14 px Val( 2p) 1.27381 -0.32042 115 C 14 px Ryd( 3p) 0.00160 0.48694 116 C 14 py Val( 2p) 1.25557 -0.32795 117 C 14 py Ryd( 3p) 0.00190 0.48014 118 C 14 pz Val( 2p) 1.31654 -0.30282 119 C 14 pz Ryd( 3p) 0.00089 0.50289 120 C 14 dxy Ryd( 3d) 0.00122 2.12077 121 C 14 dxz Ryd( 3d) 0.00063 2.27199 122 C 14 dyz Ryd( 3d) 0.00026 1.89508 123 C 14 dx2y2 Ryd( 3d) 0.00012 1.85359 124 C 14 dz2 Ryd( 3d) 0.00078 2.08553 125 H 15 S Val( 1S) 0.70113 -0.07630 126 H 15 S Ryd( 2S) 0.00056 0.49631 127 H 15 px Ryd( 2p) 0.00013 2.27289 128 H 15 py Ryd( 2p) 0.00009 2.14937 129 H 15 pz Ryd( 2p) 0.00026 2.67333 130 H 16 S Val( 1S) 0.70112 -0.07626 131 H 16 S Ryd( 2S) 0.00056 0.49629 132 H 16 px Ryd( 2p) 0.00012 2.29115 133 H 16 py Ryd( 2p) 0.00029 2.60475 134 H 16 pz Ryd( 2p) 0.00007 2.19968 135 H 17 S Val( 1S) 0.70113 -0.07629 136 H 17 S Ryd( 2S) 0.00056 0.49633 137 H 17 px Ryd( 2p) 0.00022 2.47435 138 H 17 py Ryd( 2p) 0.00009 2.15640 139 H 17 pz Ryd( 2p) 0.00018 2.46484 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 1.66696 9.99814 3.28823 0.04667 13.33304 C 2 -1.06021 1.99942 5.05196 0.00882 7.06021 H 3 0.29782 0.00000 0.70113 0.00104 0.70218 H 4 0.29781 0.00000 0.70115 0.00104 0.70219 H 5 0.29784 0.00000 0.70111 0.00104 0.70216 C 6 -1.06026 1.99942 5.05202 0.00882 7.06026 H 7 0.29781 0.00000 0.70114 0.00105 0.70219 H 8 0.29785 0.00000 0.70111 0.00104 0.70215 H 9 0.29787 0.00000 0.70109 0.00104 0.70213 C 10 -1.06028 1.99942 5.05204 0.00883 7.06028 H 11 0.29781 0.00000 0.70114 0.00104 0.70219 H 12 0.29783 0.00000 0.70113 0.00104 0.70217 H 13 0.29785 0.00000 0.70111 0.00104 0.70215 C 14 -1.06019 1.99942 5.05195 0.00882 7.06019 H 15 0.29783 0.00000 0.70113 0.00104 0.70217 H 16 0.29784 0.00000 0.70112 0.00104 0.70216 H 17 0.29782 0.00000 0.70113 0.00104 0.70218 ======================================================================= * Total * 1.00000 17.99581 31.90970 0.09450 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90970 ( 99.7178% of 32) Natural Minimal Basis 49.90550 ( 99.8110% of 50) Natural Rydberg Basis 0.09450 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.04)3p( 2.25)3d( 0.04) C 2 [core]2S( 1.21)2p( 3.85) H 3 1S( 0.70) H 4 1S( 0.70) H 5 1S( 0.70) C 6 [core]2S( 1.21)2p( 3.85) H 7 1S( 0.70) H 8 1S( 0.70) H 9 1S( 0.70) C 10 [core]2S( 1.21)2p( 3.85) H 11 1S( 0.70) H 12 1S( 0.70) H 13 1S( 0.70) C 14 [core]2S( 1.21)2p( 3.85) H 15 1S( 0.70) H 16 1S( 0.70) H 17 1S( 0.70) 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 49.72321 0.27679 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72741 ( 99.148% of 32) ================== ============================ Total Lewis 49.72321 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22649 ( 0.453% of 50) Rydberg non-Lewis 0.05031 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27679 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98030) BD ( 1) P 1 - C 2 ( 40.43%) 0.6358* P 1 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 -0.4274 0.0006 0.0000 0.7037 -0.0010 0.0000 -0.2522 0.0003 -0.0649 0.0232 -0.0383 -0.0337 -0.0343 ( 59.57%) 0.7718* C 2 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4292 -0.0079 -0.7060 0.0130 0.2529 -0.0046 -0.0204 0.0073 -0.0120 -0.0106 -0.0108 2. (1.98031) BD ( 1) P 1 - C 6 ( 40.43%) 0.6358* P 1 s( 25.00%)p 2.97( 74.14%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.5979 -0.0008 0.0000 -0.1985 0.0003 0.0000 -0.5870 0.0008 -0.0256 -0.0757 0.0251 0.0343 0.0182 ( 59.57%) 0.7718* C 6 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.6004 0.0110 0.1988 -0.0037 0.5886 -0.0108 -0.0080 -0.0238 0.0079 0.0108 0.0057 3. (1.98031) BD ( 1) P 1 - C 10 ( 40.43%) 0.6358* P 1 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 0.3805 -0.0005 0.0000 0.1514 -0.0002 0.0000 0.7575 -0.0011 0.0124 0.0622 0.0247 0.0131 0.0610 ( 59.57%) 0.7718* C 10 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5022 0.0171 -0.0020 -0.3818 0.0070 -0.1519 0.0028 -0.7600 0.0139 0.0039 0.0196 0.0078 0.0041 0.0192 4. (1.98030) BD ( 1) P 1 - C 14 ( 40.43%) 0.6359* P 1 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 -0.5511 0.0008 0.0000 -0.6566 0.0009 0.0000 0.0818 -0.0001 0.0780 -0.0097 -0.0116 -0.0137 -0.0449 ( 59.57%) 0.7718* C 14 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.5531 -0.0101 0.6587 -0.0121 -0.0821 0.0015 0.0245 -0.0031 -0.0036 -0.0043 -0.0141 5. (1.98385) BD ( 1) C 2 - H 3 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.3819 -0.0102 -0.1507 0.0189 -0.7627 -0.0046 0.0035 0.0121 0.0104 -0.0003 0.0128 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0108 0.0008 0.0192 6. (1.98384) BD ( 1) C 2 - H 4 ( 64.78%) 0.8049* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.6029 0.0096 -0.1992 -0.0180 -0.5892 0.0082 0.0030 0.0177 -0.0016 -0.0067 -0.0078 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0161 0.0075 0.0131 7. (1.98386) BD ( 1) C 2 - H 5 ( 64.79%) 0.8049* C 2 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 0.5528 -0.0127 0.6619 0.0167 -0.0809 -0.0064 0.0171 -0.0007 -0.0016 0.0027 -0.0113 ( 35.21%) 0.5934* H 5 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0115 -0.0185 0.0029 8. (1.98382) BD ( 1) C 6 - H 7 ( 64.78%) 0.8049* C 6 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5550 0.0142 0.6600 -0.0070 -0.0821 -0.0152 0.0163 -0.0006 0.0016 -0.0073 -0.0104 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0156 -0.0150 0.0042 9. (1.98384) BD ( 1) C 6 - H 8 ( 64.79%) 0.8049* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.4303 0.0145 -0.7080 -0.0033 0.2527 -0.0161 -0.0120 0.0049 -0.0129 -0.0089 -0.0041 ( 35.21%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0126 0.0177 -0.0037 10. (1.98387) BD ( 1) C 6 - H 9 ( 64.79%) 0.8049* C 6 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0071 0.0005 -0.3811 0.0168 -0.1520 -0.0048 -0.7628 -0.0133 0.0026 0.0162 0.0045 0.0069 0.0096 ( 35.21%) 0.5934* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0068 0.0044 0.0205 11. (1.98385) BD ( 1) C 10 - H 11 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.6008 -0.0116 -0.1981 -0.0034 -0.5917 -0.0183 0.0060 0.0153 -0.0046 -0.0118 0.0002 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0128 0.0053 0.0171 12. (1.98385) BD ( 1) C 10 - H 12 ( 64.78%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.4317 0.0088 -0.7067 0.0059 0.2539 0.0192 -0.0142 0.0033 -0.0040 -0.0110 -0.0091 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0118 0.0163 -0.0090 13. (1.98385) BD ( 1) C 10 - H 13 ( 64.79%) 0.8049* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.5533 0.0085 0.6615 0.0022 -0.0807 0.0201 0.0168 -0.0048 -0.0073 -0.0044 -0.0073 ( 35.21%) 0.5934* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0147 -0.0164 -0.0010 14. (1.98384) BD ( 1) C 14 - H 15 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.3844 -0.0134 -0.1522 -0.0168 -0.7612 0.0042 0.0018 0.0117 0.0010 0.0019 0.0169 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0113 0.0062 0.0178 15. (1.98386) BD ( 1) C 14 - H 16 ( 64.79%) 0.8049* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.4290 -0.0157 -0.7089 -0.0153 0.2524 0.0015 -0.0156 0.0067 -0.0077 -0.0018 -0.0089 ( 35.21%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0081 0.0195 -0.0063 16. (1.98385) BD ( 1) C 14 - H 17 ( 64.78%) 0.8049* C 14 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.6011 -0.0129 0.1983 -0.0178 0.5913 0.0005 -0.0073 -0.0158 0.0099 0.0036 0.0041 ( 35.22%) 0.5934* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0165 -0.0022 -0.0144 17. (2.00000) CR ( 1) P 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99865) CR ( 2) P 1 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99983) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99983) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99983) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99942) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99942) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99942) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99942) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00546) RY*( 1) P 1 s( 0.00%)p 1.00( 2.61%)d37.36( 97.39%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0257 0.0293 0.0000 0.0912 0.1050 0.0000 -0.0475 -0.0543 0.9757 0.0350 0.1104 0.0379 -0.0847 27. (0.00546) RY*( 2) P 1 s( 0.00%)p 1.00( 2.61%)d37.37( 97.39%) 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0181 0.0208 0.0000 -0.0522 -0.0596 0.0000 -0.0904 -0.1041 0.0038 0.9323 -0.0685 -0.1874 0.2549 28. (0.00546) RY*( 3) P 1 s( 0.00%)p 1.00( 2.60%)d37.40( 97.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1012 -0.1162 0.0000 0.0138 0.0159 0.0000 -0.0283 -0.0325 -0.0037 -0.0796 0.4754 0.4385 0.7411 29. (0.00448) RY*( 4) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0004 0.0000 0.0000 -0.0001 -0.0347 -0.1165 0.6319 -0.7647 0.0344 30. (0.00448) RY*( 5) P 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0001 0.0002 0.0000 -0.0001 -0.0003 0.0000 0.0000 0.0001 0.1463 -0.2937 -0.5927 -0.4246 0.6007 31. (0.00204) RY*( 6) P 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0003 -0.0002 -0.0002 -0.0002 0.0010 -0.0004 32. (0.00048) RY*( 7) P 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0045 0.0000 0.0000 -0.0005 0.0000 0.0116 -0.9925 -0.0538 -0.0974 -0.0143 0.0035 -0.0460 33. (0.00048) RY*( 8) P 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9926 0.0000 0.0000 -0.0014 0.0000 -0.0001 0.0045 -0.0290 -0.0295 0.0543 0.0542 0.0841 34. (0.00048) RY*( 9) P 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0014 0.0000 0.0116 -0.9925 0.0000 0.0000 0.0005 0.1031 -0.0535 0.0238 0.0221 -0.0127 35. (0.00000) RY*(10) P 1 s(100.00%) 36. (0.00114) RY*( 1) C 2 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0091 -0.2965 0.0150 0.4907 -0.0054 -0.1782 -0.1175 0.0414 -0.0685 -0.0604 -0.0619 37. (0.00094) RY*( 2) C 2 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0012 0.0001 -0.0061 -0.8178 -0.0037 -0.4981 -0.0001 -0.0063 0.1731 -0.0479 -0.0673 -0.1920 -0.0969 38. (0.00094) RY*( 3) C 2 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 -0.0001 0.0020 0.0002 -0.0011 -0.1518 0.0018 0.2376 0.0068 0.9151 0.0815 0.2112 -0.1250 0.0005 0.1271 39. (0.00016) RY*( 4) C 2 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0477 -0.0141 0.3734 0.0232 -0.6144 -0.0083 0.2202 -0.3141 0.1126 -0.1853 -0.1631 -0.1658 40. (0.00003) RY*( 5) C 2 s( 28.37%)p 0.21( 5.98%)d 2.31( 65.65%) 41. (0.00000) RY*( 6) C 2 s( 83.01%)p 0.02( 1.54%)d 0.19( 15.45%) 42. (0.00001) RY*( 7) C 2 s( 1.26%)p 4.46( 5.62%)d73.88( 93.12%) 43. (0.00001) RY*( 8) C 2 s( 2.79%)p 1.10( 3.07%)d33.72( 94.14%) 44. (0.00001) RY*( 9) C 2 s( 0.13%)p35.70( 4.58%)d99.99( 95.29%) 45. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 3.21%)d30.12( 96.79%) 46. (0.00059) RY*( 1) H 3 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0886 -0.1985 0.0154 47. (0.00007) RY*( 2) H 3 s( 4.57%)p20.87( 95.43%) 48. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 49. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 50. (0.00059) RY*( 1) H 4 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.0733 -0.1748 0.1076 51. (0.00006) RY*( 2) H 4 s( 2.92%)p33.30( 97.08%) 52. (0.00006) RY*( 3) H 4 s( 1.66%)p59.29( 98.34%) 53. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 54. (0.00059) RY*( 1) H 5 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1520 -0.1430 0.0620 55. (0.00007) RY*( 2) H 5 s( 4.56%)p20.92( 95.44%) 56. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 5 s( 0.23%)p99.99( 99.77%) 58. (0.00114) RY*( 1) C 6 s( 61.15%)p 0.59( 36.07%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0127 0.4116 -0.0043 -0.1383 -0.0126 -0.4146 -0.0465 -0.1370 0.0445 0.0623 0.0305 59. (0.00094) RY*( 2) C 6 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0011 0.0001 0.0019 0.2633 0.0068 0.9196 -0.0003 -0.0437 -0.2403 0.0862 0.1027 -0.0802 0.0313 60. (0.00094) RY*( 3) C 6 s( 0.00%)p 1.00( 91.68%)d 0.09( 8.31%) 0.0000 -0.0002 0.0063 0.0005 0.0048 0.6399 -0.0011 -0.1502 0.0051 0.6962 0.0892 0.0415 0.0728 -0.0288 0.2595 61. (0.00016) RY*( 4) C 6 s( 23.40%)p 2.42( 56.63%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 0.0477 0.0198 -0.5224 -0.0065 0.1733 -0.0194 0.5124 -0.1238 -0.3665 0.1216 0.1661 0.0878 62. (0.00003) RY*( 5) C 6 s( 28.38%)p 0.21( 5.97%)d 2.31( 65.65%) 63. (0.00001) RY*( 6) C 6 s( 1.48%)p 4.96( 7.36%)d61.48( 91.16%) 64. (0.00000) RY*( 7) C 6 s( 84.22%)p 0.02( 1.54%)d 0.17( 14.24%) 65. (0.00001) RY*( 8) C 6 s( 0.98%)p 2.03( 2.00%)d98.54( 97.02%) 66. (0.00000) RY*( 9) C 6 s( 0.07%)p 1.76( 0.12%)d99.99( 99.81%) 67. (0.00001) RY*(10) C 6 s( 0.44%)p16.04( 7.02%)d99.99( 92.54%) 68. (0.00059) RY*( 1) H 7 s( 95.24%)p 0.05( 4.76%) -0.0018 0.9759 -0.1224 0.0982 0.1516 69. (0.00005) RY*( 2) H 7 s( 1.22%)p81.11( 98.78%) 70. (0.00006) RY*( 3) H 7 s( 3.37%)p28.71( 96.63%) 71. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 72. (0.00059) RY*( 1) H 8 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 -0.1309 0.0047 0.1741 73. (0.00007) RY*( 2) H 8 s( 4.57%)p20.88( 95.43%) 74. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 76. (0.00059) RY*( 1) H 9 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1860 0.0426 0.1049 77. (0.00007) RY*( 2) H 9 s( 4.56%)p20.91( 95.44%) 78. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 9 s( 0.23%)p99.99( 99.77%) 80. (0.00114) RY*( 1) C 10 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 0.0081 0.2626 0.0032 0.1029 0.0162 0.5300 0.0232 0.1125 0.0449 0.0237 0.1092 81. (0.00094) RY*( 2) C 10 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 -0.0001 0.0023 0.0002 -0.0005 -0.0725 0.0070 0.9429 -0.0011 -0.1502 -0.2059 0.0734 -0.1831 0.0053 0.0411 82. (0.00095) RY*( 3) C 10 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 -0.0001 0.0026 0.0002 0.0064 0.8568 0.0000 -0.0022 -0.0031 -0.4277 -0.0886 -0.1892 0.0656 -0.0079 0.1868 83. (0.00016) RY*( 4) C 10 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.97%) 0.0000 0.0306 0.4804 0.0477 0.0126 -0.3323 0.0050 -0.1323 0.0250 -0.6614 0.0601 0.3008 0.1199 0.0636 0.2953 84. (0.00002) RY*( 5) C 10 s( 12.43%)p 0.56( 6.95%)d 6.48( 80.61%) 85. (0.00002) RY*( 6) C 10 s( 15.93%)p 0.42( 6.74%)d 4.85( 77.33%) 86. (0.00000) RY*( 7) C 10 s( 85.56%)p 0.02( 1.42%)d 0.15( 13.02%) 87. (0.00001) RY*( 8) C 10 s( 1.39%)p 4.03( 5.58%)d67.11( 93.03%) 88. (0.00000) RY*( 9) C 10 s( 0.16%)p 1.36( 0.22%)d99.99( 99.62%) 89. (0.00000) RY*(10) C 10 s( 0.09%)p35.99( 3.08%)d99.99( 96.84%) 90. (0.00059) RY*( 1) H 11 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1427 -0.0270 -0.1624 91. (0.00007) RY*( 2) H 11 s( 4.57%)p20.89( 95.43%) 92. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 93. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 94. (0.00059) RY*( 1) H 12 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0722 -0.0885 -0.1855 95. (0.00005) RY*( 2) H 12 s( 1.27%)p77.90( 98.73%) 96. (0.00006) RY*( 3) H 12 s( 3.30%)p29.30( 96.70%) 97. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 98. (0.00059) RY*( 1) H 13 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0642 0.0046 -0.2079 99. (0.00007) RY*( 2) H 13 s( 4.56%)p20.94( 95.44%) 100. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 13 s( 0.23%)p99.99( 99.77%) 102. (0.00114) RY*( 1) C 14 s( 61.15%)p 0.59( 36.08%)d 0.05( 2.77%) 0.0000 -0.0233 0.7796 0.0564 -0.0117 -0.3801 -0.0141 -0.4619 0.0017 0.0512 0.1408 -0.0194 -0.0213 -0.0232 -0.0807 103. (0.00094) RY*( 2) C 14 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.30%) 0.0000 -0.0001 0.0049 0.0003 -0.0055 -0.7355 0.0045 0.6131 0.0000 0.0029 -0.0825 0.0837 -0.0796 -0.2410 -0.0695 104. (0.00094) RY*( 3) C 14 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 -0.0001 0.0048 0.0003 0.0004 0.0583 0.0004 0.0654 0.0071 0.9535 0.0719 0.2317 0.1516 -0.0042 0.0346 105. (0.00016) RY*( 4) C 14 s( 23.40%)p 2.42( 56.62%)d 0.85( 19.98%) 0.0000 0.0306 0.4804 0.0476 -0.0182 0.4814 -0.0217 0.5732 0.0027 -0.0717 0.3778 -0.0471 -0.0561 -0.0665 -0.2174 106. (0.00003) RY*( 5) C 14 s( 28.38%)p 0.21( 5.98%)d 2.31( 65.64%) 107. (0.00001) RY*( 6) C 14 s( 0.00%)p 1.00( 6.68%)d13.97( 93.32%) 108. (0.00001) RY*( 7) C 14 s( 0.16%)p39.78( 6.37%)d99.99( 93.47%) 109. (0.00001) RY*( 8) C 14 s( 0.19%)p15.63( 2.93%)d99.99( 96.88%) 110. (0.00000) RY*( 9) C 14 s( 86.84%)p 0.02( 1.33%)d 0.14( 11.83%) 111. (0.00000) RY*(10) C 14 s( 0.00%)p 1.00( 0.72%)d99.99( 99.28%) 112. (0.00059) RY*( 1) H 15 s( 95.25%)p 0.05( 4.75%) -0.0018 0.9760 0.1213 0.1654 -0.0738 113. (0.00006) RY*( 2) H 15 s( 2.09%)p46.90( 97.91%) 114. (0.00006) RY*( 3) H 15 s( 2.49%)p39.23( 97.51%) 115. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 116. (0.00059) RY*( 1) H 16 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1766 0.1273 -0.0047 117. (0.00007) RY*( 2) H 16 s( 4.56%)p20.91( 95.44%) 118. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 120. (0.00059) RY*( 1) H 17 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1066 0.1890 0.0185 121. (0.00007) RY*( 2) H 17 s( 4.57%)p20.90( 95.43%) 122. (0.00005) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 123. (0.00000) RY*( 4) H 17 s( 0.23%)p99.99( 99.77%) 124. (0.04345) BD*( 1) P 1 - C 2 ( 59.57%) 0.7718* P 1 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 -0.4274 0.0006 0.0000 0.7037 -0.0010 0.0000 -0.2522 0.0003 -0.0649 0.0232 -0.0383 -0.0337 -0.0343 ( 40.43%) -0.6358* C 2 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.4292 -0.0079 -0.7060 0.0130 0.2529 -0.0046 -0.0204 0.0073 -0.0120 -0.0106 -0.0108 125. (0.04345) BD*( 1) P 1 - C 6 ( 59.57%) 0.7718* P 1 s( 25.00%)p 2.97( 74.14%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.5979 -0.0008 0.0000 -0.1985 0.0003 0.0000 -0.5870 0.0008 -0.0256 -0.0757 0.0251 0.0343 0.0182 ( 40.43%) -0.6358* C 6 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 -0.6004 0.0110 0.1988 -0.0037 0.5886 -0.0108 -0.0080 -0.0238 0.0079 0.0108 0.0057 126. (0.04344) BD*( 1) P 1 - C 10 ( 59.57%) 0.7718* P 1 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 0.3805 -0.0005 0.0000 0.1514 -0.0002 0.0000 0.7575 -0.0011 0.0124 0.0622 0.0247 0.0131 0.0610 ( 40.43%) -0.6358* C 10 s( 25.25%)p 2.96( 74.67%)d 0.00( 0.08%) 0.0002 0.5022 0.0171 -0.0020 -0.3818 0.0070 -0.1519 0.0028 -0.7600 0.0139 0.0039 0.0196 0.0078 0.0041 0.0192 127. (0.04345) BD*( 1) P 1 - C 14 ( 59.57%) 0.7718* P 1 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 -0.5511 0.0008 0.0000 -0.6566 0.0009 0.0000 0.0818 -0.0001 0.0780 -0.0097 -0.0116 -0.0137 -0.0449 ( 40.43%) -0.6359* C 14 s( 25.24%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5021 0.0171 -0.0020 0.5531 -0.0101 0.6587 -0.0121 -0.0821 0.0015 0.0245 -0.0031 -0.0036 -0.0043 -0.0141 128. (0.00439) BD*( 1) C 2 - H 3 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.3819 0.0102 0.1507 -0.0189 0.7627 0.0046 -0.0035 -0.0121 -0.0104 0.0003 -0.0128 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0108 -0.0008 -0.0192 129. (0.00439) BD*( 1) C 2 - H 4 ( 35.22%) 0.5934* C 2 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.6029 -0.0096 0.1992 0.0180 0.5892 -0.0082 -0.0030 -0.0177 0.0016 0.0067 0.0078 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0161 -0.0075 -0.0131 130. (0.00439) BD*( 1) C 2 - H 5 ( 35.21%) 0.5934* C 2 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 -0.5528 0.0127 -0.6619 -0.0167 0.0809 0.0064 -0.0171 0.0007 0.0016 -0.0027 0.0113 ( 64.79%) -0.8049* H 5 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0115 0.0185 -0.0029 131. (0.00439) BD*( 1) C 6 - H 7 ( 35.22%) 0.5934* C 6 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5550 -0.0142 -0.6600 0.0070 0.0821 0.0152 -0.0163 0.0006 -0.0016 0.0073 0.0104 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0156 0.0150 -0.0042 132. (0.00439) BD*( 1) C 6 - H 8 ( 35.21%) 0.5934* C 6 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.4303 -0.0145 0.7080 0.0033 -0.2527 0.0161 0.0120 -0.0049 0.0129 0.0089 0.0041 ( 64.79%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0126 -0.0177 0.0037 133. (0.00440) BD*( 1) C 6 - H 9 ( 35.21%) 0.5934* C 6 s( 24.89%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0071 -0.0005 0.3811 -0.0168 0.1520 0.0048 0.7628 0.0133 -0.0026 -0.0162 -0.0045 -0.0069 -0.0096 ( 64.79%) -0.8049* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0068 -0.0044 -0.0205 134. (0.00439) BD*( 1) C 10 - H 11 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.6008 0.0116 0.1981 0.0034 0.5917 0.0183 -0.0060 -0.0153 0.0046 0.0118 -0.0002 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0128 -0.0053 -0.0171 135. (0.00439) BD*( 1) C 10 - H 12 ( 35.22%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.4317 -0.0088 0.7067 -0.0059 -0.2539 -0.0192 0.0142 -0.0033 0.0040 0.0110 0.0091 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0118 -0.0163 0.0090 136. (0.00439) BD*( 1) C 10 - H 13 ( 35.21%) 0.5934* C 10 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.5533 -0.0085 -0.6615 -0.0022 0.0807 -0.0201 -0.0168 0.0048 0.0073 0.0044 0.0073 ( 64.79%) -0.8049* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0147 0.0164 0.0010 137. (0.00439) BD*( 1) C 14 - H 15 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.3844 0.0134 0.1522 0.0168 0.7612 -0.0042 -0.0018 -0.0117 -0.0010 -0.0019 -0.0169 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0113 -0.0062 -0.0178 138. (0.00439) BD*( 1) C 14 - H 16 ( 35.21%) 0.5934* C 14 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.4290 0.0157 0.7089 0.0153 -0.2524 -0.0015 0.0156 -0.0067 0.0077 0.0018 0.0089 ( 64.79%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0081 -0.0195 0.0063 139. (0.00439) BD*( 1) C 14 - H 17 ( 35.22%) 0.5934* C 14 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.6011 0.0129 -0.1983 0.0178 -0.5913 -0.0005 0.0073 0.0158 -0.0099 -0.0036 -0.0041 ( 64.78%) -0.8049* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0165 0.0022 0.0144 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 5. BD ( 1) C 2 - H 3 151.7 200.7 151.7 198.6 1.0 -- -- -- 6. BD ( 1) C 2 - H 4 47.4 161.4 48.2 160.5 1.0 -- -- -- 7. BD ( 1) C 2 - H 5 95.5 50.5 95.7 51.5 1.0 -- -- -- 8. BD ( 1) C 6 - H 7 95.7 49.7 96.4 48.9 1.0 -- -- -- 9. BD ( 1) C 6 - H 8 73.4 301.5 74.3 302.0 1.0 -- -- -- 10. BD ( 1) C 6 - H 9 152.1 202.2 152.9 203.3 1.0 -- -- -- 11. BD ( 1) C 10 - H 11 46.6 161.6 45.6 161.1 1.0 -- -- -- 12. BD ( 1) C 10 - H 12 72.6 301.6 71.7 302.2 1.0 -- -- -- 13. BD ( 1) C 10 - H 13 95.0 50.0 94.0 49.8 1.0 -- -- -- 14. BD ( 1) C 14 - H 15 151.2 202.0 150.3 203.0 1.0 -- -- -- 15. BD ( 1) C 14 - H 16 73.1 300.8 73.1 299.7 1.0 -- -- -- 16. BD ( 1) C 14 - H 17 47.0 162.3 47.2 163.6 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - C 2 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 1. BD ( 1) P 1 - C 2 /132. BD*( 1) C 6 - H 8 1.20 1.06 0.032 1. BD ( 1) P 1 - C 2 /135. BD*( 1) C 10 - H 12 1.20 1.06 0.032 1. BD ( 1) P 1 - C 2 /138. BD*( 1) C 14 - H 16 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 2. BD ( 1) P 1 - C 6 /127. BD*( 1) P 1 - C 14 1.59 0.82 0.032 2. BD ( 1) P 1 - C 6 /129. BD*( 1) C 2 - H 4 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /134. BD*( 1) C 10 - H 11 1.20 1.06 0.032 2. BD ( 1) P 1 - C 6 /139. BD*( 1) C 14 - H 17 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /125. BD*( 1) P 1 - C 6 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /127. BD*( 1) P 1 - C 14 1.58 0.82 0.032 3. BD ( 1) P 1 - C 10 /128. BD*( 1) C 2 - H 3 1.20 1.06 0.032 3. BD ( 1) P 1 - C 10 /133. BD*( 1) C 6 - H 9 1.21 1.06 0.032 3. BD ( 1) P 1 - C 10 /137. BD*( 1) C 14 - H 15 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /124. BD*( 1) P 1 - C 2 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /125. BD*( 1) P 1 - C 6 1.59 0.82 0.032 4. BD ( 1) P 1 - C 14 /126. BD*( 1) P 1 - C 10 1.58 0.82 0.032 4. BD ( 1) P 1 - C 14 /130. BD*( 1) C 2 - H 5 1.21 1.06 0.032 4. BD ( 1) P 1 - C 14 /131. BD*( 1) C 6 - H 7 1.20 1.06 0.032 4. BD ( 1) P 1 - C 14 /136. BD*( 1) C 10 - H 13 1.20 1.06 0.032 5. BD ( 1) C 2 - H 3 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 6. BD ( 1) C 2 - H 4 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 7. BD ( 1) C 2 - H 5 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 8. BD ( 1) C 6 - H 7 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 9. BD ( 1) C 6 - H 8 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 10. BD ( 1) C 6 - H 9 /126. BD*( 1) P 1 - C 10 2.87 0.72 0.041 11. BD ( 1) C 10 - H 11 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 12. BD ( 1) C 10 - H 12 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 13. BD ( 1) C 10 - H 13 /127. BD*( 1) P 1 - C 14 2.88 0.72 0.041 14. BD ( 1) C 14 - H 15 /126. BD*( 1) P 1 - C 10 2.88 0.72 0.041 15. BD ( 1) C 14 - H 16 /124. BD*( 1) P 1 - C 2 2.88 0.72 0.041 16. BD ( 1) C 14 - H 17 /125. BD*( 1) P 1 - C 6 2.88 0.72 0.041 18. CR ( 2) P 1 /124. BD*( 1) P 1 - C 2 0.70 7.50 0.066 18. CR ( 2) P 1 /125. BD*( 1) P 1 - C 6 0.70 7.50 0.066 18. CR ( 2) P 1 /126. BD*( 1) P 1 - C 10 0.70 7.50 0.066 18. CR ( 2) P 1 /127. BD*( 1) P 1 - C 14 0.71 7.50 0.066 22. CR ( 1) C 2 / 34. RY*( 9) P 1 0.81 10.49 0.082 22. CR ( 1) C 2 / 46. RY*( 1) H 3 0.56 10.82 0.069 22. CR ( 1) C 2 / 50. RY*( 1) H 4 0.56 10.82 0.069 22. CR ( 1) C 2 / 54. RY*( 1) H 5 0.56 10.82 0.069 23. CR ( 1) C 6 / 32. RY*( 7) P 1 0.57 10.49 0.069 23. CR ( 1) C 6 / 33. RY*( 8) P 1 0.58 10.49 0.070 23. CR ( 1) C 6 / 68. RY*( 1) H 7 0.56 10.82 0.069 23. CR ( 1) C 6 / 72. RY*( 1) H 8 0.56 10.82 0.069 23. CR ( 1) C 6 / 76. RY*( 1) H 9 0.56 10.82 0.069 24. CR ( 1) C 10 / 32. RY*( 7) P 1 0.93 10.49 0.088 24. CR ( 1) C 10 / 90. RY*( 1) H 11 0.56 10.82 0.069 24. CR ( 1) C 10 / 94. RY*( 1) H 12 0.56 10.82 0.069 24. CR ( 1) C 10 / 98. RY*( 1) H 13 0.56 10.82 0.069 25. CR ( 1) C 14 / 34. RY*( 9) P 1 0.71 10.49 0.077 25. CR ( 1) C 14 /112. RY*( 1) H 15 0.56 10.82 0.069 25. CR ( 1) C 14 /116. RY*( 1) H 16 0.56 10.82 0.069 25. CR ( 1) C 14 /120. RY*( 1) H 17 0.56 10.82 0.069 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) P 1 - C 2 1.98030 -0.78610 125(g),127(g),126(g),135(v) 132(v),138(v) 2. BD ( 1) P 1 - C 6 1.98031 -0.78616 127(g),124(g),126(g),134(v) 139(v),129(v) 3. BD ( 1) P 1 - C 10 1.98031 -0.78612 124(g),127(g),125(g),133(v) 128(v),137(v) 4. BD ( 1) P 1 - C 14 1.98030 -0.78609 125(g),124(g),126(g),130(v) 136(v),131(v) 5. BD ( 1) C 2 - H 3 1.98385 -0.69144 126(v) 6. BD ( 1) C 2 - H 4 1.98384 -0.69145 125(v) 7. BD ( 1) C 2 - H 5 1.98386 -0.69146 127(v) 8. BD ( 1) C 6 - H 7 1.98382 -0.69146 127(v) 9. BD ( 1) C 6 - H 8 1.98384 -0.69146 124(v) 10. BD ( 1) C 6 - H 9 1.98387 -0.69147 126(v) 11. BD ( 1) C 10 - H 11 1.98385 -0.69143 125(v) 12. BD ( 1) C 10 - H 12 1.98385 -0.69144 124(v) 13. BD ( 1) C 10 - H 13 1.98385 -0.69143 127(v) 14. BD ( 1) C 14 - H 15 1.98384 -0.69144 126(v) 15. BD ( 1) C 14 - H 16 1.98386 -0.69145 124(v) 16. BD ( 1) C 14 - H 17 1.98385 -0.69147 125(v) 17. CR ( 1) P 1 2.00000 -76.49166 18. CR ( 2) P 1 1.99865 -7.46624 127(g),124(g),125(g),126(g) 19. CR ( 3) P 1 1.99983 -4.96018 20. CR ( 4) P 1 1.99983 -4.96018 21. CR ( 5) P 1 1.99983 -4.96018 22. CR ( 1) C 2 1.99942 -10.25528 34(v),54(v),46(v),50(v) 23. CR ( 1) C 6 1.99942 -10.25529 33(v),32(v),76(v),72(v) 68(v) 24. CR ( 1) C 10 1.99942 -10.25527 32(v),90(v),94(v),98(v) 25. CR ( 1) C 14 1.99942 -10.25530 34(v),116(v),120(v),112(v) 26. RY*( 1) P 1 0.00546 0.85500 27. RY*( 2) P 1 0.00546 0.85505 28. RY*( 3) P 1 0.00546 0.85490 29. RY*( 4) P 1 0.00448 0.65129 30. RY*( 5) P 1 0.00448 0.65129 31. RY*( 6) P 1 0.00204 0.50088 32. RY*( 7) P 1 0.00048 0.22986 33. RY*( 8) P 1 0.00048 0.22998 34. RY*( 9) P 1 0.00048 0.22986 35. RY*( 10) P 1 0.00000 3.25254 36. RY*( 1) C 2 0.00114 0.96568 37. RY*( 2) C 2 0.00094 0.65371 38. RY*( 3) C 2 0.00094 0.65353 39. RY*( 4) C 2 0.00016 0.83834 40. RY*( 5) C 2 0.00003 2.13148 41. RY*( 6) C 2 0.00000 3.60130 42. RY*( 7) C 2 0.00001 2.19820 43. RY*( 8) C 2 0.00001 1.85704 44. RY*( 9) C 2 0.00001 1.77036 45. RY*( 10) C 2 0.00000 2.13367 46. RY*( 1) H 3 0.00059 0.56867 47. RY*( 2) H 3 0.00007 2.06269 48. RY*( 3) H 3 0.00005 2.14037 49. RY*( 4) H 3 0.00000 2.81549 50. RY*( 1) H 4 0.00059 0.56866 51. RY*( 2) H 4 0.00006 2.09095 52. RY*( 3) H 4 0.00006 2.11215 53. RY*( 4) H 4 0.00000 2.81559 54. RY*( 1) H 5 0.00059 0.56848 55. RY*( 2) H 5 0.00007 2.06280 56. RY*( 3) H 5 0.00005 2.14034 57. RY*( 4) H 5 0.00000 2.81550 58. RY*( 1) C 6 0.00114 0.96567 59. RY*( 2) C 6 0.00094 0.65361 60. RY*( 3) C 6 0.00094 0.65395 61. RY*( 4) C 6 0.00016 0.83828 62. RY*( 5) C 6 0.00003 2.13163 63. RY*( 6) C 6 0.00001 2.16786 64. RY*( 7) C 6 0.00000 3.63033 65. RY*( 8) C 6 0.00001 1.89120 66. RY*( 9) C 6 0.00000 1.90411 67. RY*( 10) C 6 0.00001 1.96654 68. RY*( 1) H 7 0.00059 0.56880 69. RY*( 2) H 7 0.00005 2.11963 70. RY*( 3) H 7 0.00006 2.08336 71. RY*( 4) H 7 0.00000 2.81560 72. RY*( 1) H 8 0.00059 0.56864 73. RY*( 2) H 8 0.00007 2.06269 74. RY*( 3) H 8 0.00005 2.14034 75. RY*( 4) H 8 0.00000 2.81547 76. RY*( 1) H 9 0.00059 0.56846 77. RY*( 2) H 9 0.00007 2.06276 78. RY*( 3) H 9 0.00005 2.14035 79. RY*( 4) H 9 0.00000 2.81548 80. RY*( 1) C 10 0.00114 0.96565 81. RY*( 2) C 10 0.00094 0.65369 82. RY*( 3) C 10 0.00095 0.65351 83. RY*( 4) C 10 0.00016 0.83840 84. RY*( 5) C 10 0.00002 1.98912 85. RY*( 6) C 10 0.00002 2.02046 86. RY*( 7) C 10 0.00000 3.65982 87. RY*( 8) C 10 0.00001 1.97893 88. RY*( 9) C 10 0.00000 2.00374 89. RY*( 10) C 10 0.00000 2.04008 90. RY*( 1) H 11 0.00059 0.56858 91. RY*( 2) H 11 0.00007 2.06280 92. RY*( 3) H 11 0.00005 2.14034 93. RY*( 4) H 11 0.00000 2.81557 94. RY*( 1) H 12 0.00059 0.56857 95. RY*( 2) H 12 0.00005 2.11881 96. RY*( 3) H 12 0.00006 2.08433 97. RY*( 4) H 12 0.00000 2.81554 98. RY*( 1) H 13 0.00059 0.56845 99. RY*( 2) H 13 0.00007 2.06285 100. RY*( 3) H 13 0.00005 2.14037 101. RY*( 4) H 13 0.00000 2.81546 102. RY*( 1) C 14 0.00114 0.96564 103. RY*( 2) C 14 0.00094 0.65369 104. RY*( 3) C 14 0.00094 0.65366 105. RY*( 4) C 14 0.00016 0.83833 106. RY*( 5) C 14 0.00003 2.13157 107. RY*( 6) C 14 0.00001 1.81655 108. RY*( 7) C 14 0.00001 2.13693 109. RY*( 8) C 14 0.00001 1.85877 110. RY*( 9) C 14 0.00000 3.68250 111. RY*( 10) C 14 0.00000 2.06550 112. RY*( 1) H 15 0.00059 0.56865 113. RY*( 2) H 15 0.00006 2.10485 114. RY*( 3) H 15 0.00006 2.09819 115. RY*( 4) H 15 0.00000 2.81547 116. RY*( 1) H 16 0.00059 0.56851 117. RY*( 2) H 16 0.00007 2.06278 118. RY*( 3) H 16 0.00005 2.14035 119. RY*( 4) H 16 0.00000 2.81551 120. RY*( 1) H 17 0.00059 0.56857 121. RY*( 2) H 17 0.00007 2.06277 122. RY*( 3) H 17 0.00005 2.14034 123. RY*( 4) H 17 0.00000 2.81552 124. BD*( 1) P 1 - C 2 0.04345 0.03223 125. BD*( 1) P 1 - C 6 0.04345 0.03228 126. BD*( 1) P 1 - C 10 0.04344 0.03226 127. BD*( 1) P 1 - C 14 0.04345 0.03219 128. BD*( 1) C 2 - H 3 0.00439 0.27751 129. BD*( 1) C 2 - H 4 0.00439 0.27753 130. BD*( 1) C 2 - H 5 0.00439 0.27755 131. BD*( 1) C 6 - H 7 0.00439 0.27751 132. BD*( 1) C 6 - H 8 0.00439 0.27748 133. BD*( 1) C 6 - H 9 0.00440 0.27756 134. BD*( 1) C 10 - H 11 0.00439 0.27753 135. BD*( 1) C 10 - H 12 0.00439 0.27752 136. BD*( 1) C 10 - H 13 0.00439 0.27748 137. BD*( 1) C 14 - H 15 0.00439 0.27749 138. BD*( 1) C 14 - H 16 0.00439 0.27754 139. BD*( 1) C 14 - H 17 0.00439 0.27752 ------------------------------- Total Lewis 49.72321 ( 99.4464%) Valence non-Lewis 0.22649 ( 0.4530%) Rydberg non-Lewis 0.05031 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 Sorting of NBOs: 17 25 23 22 24 18 20 21 19 2 Sorting of NBOs: 3 1 4 10 16 9 7 8 6 15 Sorting of NBOs: 5 14 12 11 13 127 124 126 125 32 Sorting of NBOs: 34 33 136 132 137 128 131 135 139 129 Sorting of NBOs: 134 138 130 133 31 98 76 54 116 94 Sorting of NBOs: 120 90 72 112 50 46 68 30 29 82 Sorting of NBOs: 38 59 104 103 81 37 60 61 105 39 Sorting of NBOs: 83 28 26 27 102 80 58 36 44 107 Sorting of NBOs: 43 109 65 66 67 87 84 88 85 89 Sorting of NBOs: 73 47 77 121 117 55 91 99 111 70 Sorting of NBOs: 96 51 114 113 52 95 69 40 106 62 Sorting of NBOs: 45 108 122 56 74 92 118 78 48 100 Sorting of NBOs: 63 42 101 75 115 79 49 57 119 123 Sorting of NBOs: 97 93 53 71 35 41 64 86 110 Reordering of NBOs for storage: 17 25 23 22 24 18 20 21 19 2 Reordering of NBOs for storage: 3 1 4 10 16 9 7 8 6 15 Reordering of NBOs for storage: 5 14 12 11 13 127 124 126 125 136 Reordering of NBOs for storage: 132 137 128 131 135 139 129 134 138 130 Reordering of NBOs for storage: 133 32 34 33 31 98 76 54 116 94 Reordering of NBOs for storage: 120 90 72 112 50 46 68 30 29 82 Reordering of NBOs for storage: 38 59 104 103 81 37 60 61 105 39 Reordering of NBOs for storage: 83 28 26 27 102 80 58 36 44 107 Reordering of NBOs for storage: 43 109 65 66 67 87 84 88 85 89 Reordering of NBOs for storage: 73 47 77 121 117 55 91 99 111 70 Reordering of NBOs for storage: 96 51 114 113 52 95 69 40 106 62 Reordering of NBOs for storage: 45 108 122 56 74 92 118 78 48 100 Reordering of NBOs for storage: 63 42 101 75 115 79 49 57 119 123 Reordering of NBOs for storage: 97 93 53 71 35 41 64 86 110 Labels of output orbitals: CR CR CR CR CR CR CR CR CR BD BD BD BD BD BD BD BD BD BD BD Labels of output orbitals: BD BD BD BD BD BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* Labels of output orbitals: BD* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Labels of output orbitals: RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0003 0.0018 0.0026 13.7497 22.4514 35.0103 Low frequencies --- 162.9535 193.8816 195.5982 Diagonal vibrational polarizability: 3.5360079 3.5348885 3.5371127 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 A A A Frequencies -- 162.9320 193.8428 195.5754 Red. masses -- 1.0082 1.0256 1.0259 Frc consts -- 0.0158 0.0227 0.0231 IR Inten -- 0.0002 0.0003 0.0007 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 -0.01 0.01 0.01 0.01 0.02 3 1 0.21 0.08 -0.12 -0.07 -0.03 0.05 0.02 0.04 0.01 4 1 -0.17 -0.15 -0.12 0.02 0.01 0.05 0.00 0.00 0.01 5 1 -0.04 0.06 0.25 -0.02 -0.01 -0.04 0.01 0.01 0.04 6 6 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 0.01 -0.01 7 1 -0.16 0.11 -0.19 0.10 -0.05 0.14 -0.26 0.18 -0.32 8 1 0.18 0.16 0.13 -0.12 -0.09 -0.12 0.28 0.25 0.19 9 1 -0.02 -0.26 0.06 0.01 0.22 -0.06 -0.05 -0.41 0.10 10 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 0.00 11 1 0.03 0.32 -0.08 0.05 0.44 -0.11 0.01 -0.07 0.02 12 1 -0.26 -0.10 0.16 -0.37 -0.15 0.21 0.03 -0.03 -0.04 13 1 0.24 -0.21 -0.08 0.34 -0.29 -0.12 -0.01 -0.01 0.02 14 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 15 1 -0.21 0.19 0.06 0.22 -0.20 -0.06 0.27 -0.23 -0.10 16 1 0.04 -0.07 -0.28 -0.02 0.06 0.27 -0.08 0.10 0.35 17 1 0.17 -0.12 0.20 -0.15 0.09 -0.20 -0.23 0.16 -0.28 4 5 6 A A A Frequencies -- 199.3059 222.2936 222.5575 Red. masses -- 1.0261 2.3368 2.3381 Frc consts -- 0.0240 0.0680 0.0682 IR Inten -- 0.0002 0.0012 0.0012 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.05 0.17 0.15 0.09 0.00 3 1 0.41 0.16 -0.24 -0.10 0.20 0.18 0.18 0.19 -0.04 4 1 -0.34 -0.30 -0.25 0.04 -0.06 0.27 0.15 0.18 -0.03 5 1 -0.09 0.13 0.48 -0.03 0.06 0.25 0.28 -0.01 0.06 6 6 -0.01 -0.01 -0.01 -0.02 -0.17 0.04 -0.12 -0.01 -0.13 7 1 0.09 -0.09 0.10 0.08 -0.27 -0.05 -0.12 -0.03 -0.23 8 1 -0.13 -0.12 -0.10 -0.13 -0.20 0.16 -0.11 -0.04 -0.24 9 1 -0.01 0.16 -0.05 -0.02 -0.24 0.06 -0.29 0.02 -0.05 10 6 0.02 0.00 -0.01 0.01 0.17 -0.04 -0.16 0.03 0.07 11 1 0.03 -0.10 0.03 0.01 0.23 -0.06 -0.30 0.01 -0.06 12 1 0.12 0.04 -0.07 0.09 0.26 0.07 -0.19 0.05 0.18 13 1 -0.06 0.07 0.00 -0.06 0.21 -0.18 -0.18 0.05 0.18 14 6 0.00 0.01 0.02 0.03 -0.05 -0.16 0.13 -0.10 0.06 15 1 0.10 -0.11 -0.01 0.15 0.02 -0.24 0.13 -0.22 0.08 16 1 -0.03 0.05 0.19 0.05 -0.05 -0.20 0.28 -0.01 0.07 17 1 -0.09 0.08 -0.09 -0.07 -0.17 -0.22 0.12 -0.19 0.08 7 8 9 A A A Frequencies -- 268.9762 270.0790 270.3781 Red. masses -- 2.4691 2.4761 2.4728 Frc consts -- 0.1052 0.1064 0.1065 IR Inten -- 1.7626 1.7782 1.7737 Atom AN X Y Z X Y Z X Y Z 1 15 -0.06 0.11 -0.04 -0.02 0.03 0.12 0.11 0.06 0.00 2 6 -0.08 0.11 -0.05 0.02 -0.04 -0.14 -0.13 -0.08 0.01 3 1 -0.08 0.09 -0.04 0.15 -0.26 -0.16 -0.16 -0.25 0.05 4 1 -0.07 0.11 -0.04 -0.07 0.13 -0.30 -0.15 -0.26 0.05 5 1 -0.08 0.12 -0.06 0.04 -0.06 -0.25 -0.35 0.09 -0.07 6 6 0.00 -0.10 0.10 -0.15 0.01 0.02 -0.03 -0.11 -0.10 7 1 0.13 -0.22 0.06 -0.13 -0.01 -0.09 0.06 -0.21 -0.29 8 1 -0.16 -0.12 0.32 -0.14 -0.01 -0.09 -0.11 -0.16 -0.11 9 1 0.11 -0.21 0.08 -0.30 0.04 0.08 -0.21 -0.13 -0.01 10 6 0.03 -0.14 -0.03 0.13 0.01 0.07 -0.07 -0.05 0.12 11 1 0.11 -0.21 0.07 0.24 0.03 0.17 -0.22 -0.12 -0.01 12 1 -0.07 -0.28 -0.25 0.14 -0.02 -0.02 -0.16 -0.10 0.14 13 1 0.14 -0.22 0.09 0.15 -0.02 -0.03 -0.04 -0.05 0.35 14 6 0.14 -0.04 0.03 0.02 -0.04 -0.15 0.04 0.14 -0.03 15 1 0.13 -0.19 0.07 0.20 0.11 -0.27 0.04 0.20 -0.04 16 1 0.38 0.09 0.02 0.04 -0.06 -0.24 -0.06 0.08 -0.02 17 1 0.14 -0.21 0.09 -0.12 -0.24 -0.23 0.04 0.20 -0.05 10 11 12 A A A Frequencies -- 614.1610 755.1252 755.4839 Red. masses -- 3.9084 3.5953 3.5784 Frc consts -- 0.8686 1.2079 1.2033 IR Inten -- 0.0000 4.2930 4.2109 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.08 0.06 0.15 -0.03 0.17 -0.05 2 6 -0.13 0.21 -0.08 -0.02 0.08 0.02 0.17 -0.24 0.09 3 1 -0.12 0.20 -0.08 0.09 -0.21 0.02 0.15 -0.31 0.11 4 1 -0.13 0.20 -0.07 -0.14 0.11 -0.11 0.16 -0.32 0.10 5 1 -0.12 0.20 -0.07 -0.12 0.15 -0.14 0.08 -0.17 0.06 6 6 0.18 -0.06 -0.17 0.12 -0.02 -0.05 0.03 0.04 -0.05 7 1 0.17 -0.05 -0.17 0.15 -0.07 -0.25 0.19 -0.12 -0.13 8 1 0.17 -0.06 -0.17 0.09 -0.08 -0.20 -0.16 0.00 0.17 9 1 0.17 -0.06 -0.17 -0.14 0.02 0.07 0.08 -0.11 -0.04 10 6 0.11 0.05 0.23 -0.14 -0.05 -0.29 0.02 0.06 0.03 11 1 0.10 0.04 0.22 -0.14 -0.07 -0.28 0.04 -0.07 0.10 12 1 0.11 0.04 0.22 -0.16 -0.07 -0.32 -0.10 -0.09 -0.18 13 1 0.11 0.05 0.22 -0.13 -0.06 -0.26 0.14 -0.02 0.23 14 6 -0.16 -0.20 0.02 -0.08 -0.11 0.06 -0.17 -0.14 0.01 15 1 -0.16 -0.19 0.02 0.06 0.08 -0.06 -0.16 -0.29 0.04 16 1 -0.16 -0.19 0.02 -0.16 -0.20 -0.05 0.04 -0.02 0.01 17 1 -0.16 -0.19 0.03 -0.21 -0.21 -0.04 -0.16 -0.28 0.06 13 14 15 A A A Frequencies -- 757.4027 822.5069 823.5725 Red. masses -- 3.5780 1.1711 1.1715 Frc consts -- 1.2093 0.4668 0.4682 IR Inten -- 4.2360 0.0015 0.0067 Atom AN X Y Z X Y Z X Y Z 1 15 0.16 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.09 -0.06 0.02 0.04 0.06 -0.05 -0.02 0.03 3 1 -0.13 0.08 0.01 0.19 -0.42 0.05 0.13 0.04 -0.07 4 1 0.02 -0.14 0.06 -0.19 0.09 -0.18 -0.08 0.31 -0.12 5 1 -0.20 0.25 -0.04 -0.14 0.13 -0.22 0.23 -0.25 0.02 6 6 -0.20 0.08 0.21 -0.02 0.01 -0.03 -0.03 0.03 -0.05 7 1 -0.17 0.04 0.13 0.05 -0.03 0.08 0.10 -0.06 0.10 8 1 -0.24 0.06 0.20 -0.10 0.05 0.20 -0.16 0.06 0.29 9 1 -0.28 0.07 0.26 0.19 -0.10 -0.11 0.26 -0.14 -0.15 10 6 0.05 0.00 -0.02 0.03 -0.07 0.00 0.05 0.02 -0.03 11 1 -0.18 -0.06 -0.23 -0.13 0.12 -0.22 -0.21 -0.11 -0.24 12 1 -0.04 0.00 0.13 0.16 0.17 0.40 -0.12 -0.05 0.08 13 1 0.01 0.05 0.21 -0.19 0.10 -0.18 0.05 0.05 0.32 14 6 -0.10 -0.18 0.00 -0.03 0.02 -0.03 0.04 -0.02 0.04 15 1 -0.21 -0.15 0.05 -0.09 -0.21 0.05 0.13 0.29 -0.08 16 1 -0.26 -0.25 0.07 0.18 0.16 0.04 -0.24 -0.22 -0.05 17 1 -0.03 0.04 0.01 0.05 -0.05 0.07 -0.08 0.06 -0.11 16 17 18 A A A Frequencies -- 824.7676 972.9374 973.1211 Red. masses -- 1.1711 1.2992 1.2994 Frc consts -- 0.4694 0.7246 0.7250 IR Inten -- 0.0014 0.0065 0.0108 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.01 0.02 -0.01 0.02 0.08 0.07 0.04 0.00 3 1 0.08 0.02 -0.04 0.20 -0.28 0.02 -0.02 -0.19 0.09 4 1 -0.05 0.21 -0.08 -0.18 0.21 -0.17 0.00 -0.23 0.03 5 1 0.15 -0.16 0.01 0.01 -0.02 -0.14 -0.23 0.27 -0.10 6 6 0.03 0.07 0.01 -0.01 -0.08 0.02 -0.06 -0.01 -0.06 7 1 0.27 -0.19 -0.32 -0.24 0.15 0.18 -0.04 0.02 0.21 8 1 -0.25 -0.07 0.11 0.25 0.01 -0.21 -0.05 0.09 0.21 9 1 -0.20 -0.10 0.16 0.02 0.13 -0.04 0.30 -0.08 -0.21 10 6 -0.04 -0.02 0.02 0.00 0.08 -0.02 -0.07 0.01 0.03 11 1 0.15 0.09 0.17 0.00 -0.13 0.04 0.22 0.06 0.31 12 1 0.09 0.04 -0.04 -0.18 -0.13 -0.26 0.03 -0.02 -0.21 13 1 -0.04 -0.04 -0.24 0.17 -0.03 0.28 0.02 -0.09 -0.22 14 6 0.04 -0.04 -0.05 0.02 -0.02 -0.08 0.06 -0.05 0.03 15 1 -0.25 -0.09 0.11 -0.25 -0.19 0.10 0.04 0.23 -0.02 16 1 -0.20 -0.10 0.16 -0.03 0.02 0.14 -0.28 -0.25 0.01 17 1 0.24 0.39 0.03 0.23 0.26 0.05 0.02 0.19 -0.09 19 20 21 A A A Frequencies -- 1012.6610 1013.0122 1013.6190 Red. masses -- 1.5952 1.5962 1.5939 Frc consts -- 0.9638 0.9651 0.9649 IR Inten -- 77.6932 77.5961 77.7221 Atom AN X Y Z X Y Z X Y Z 1 15 0.08 -0.02 0.05 0.03 0.09 -0.02 -0.04 0.03 0.08 2 6 -0.06 -0.02 -0.04 -0.05 -0.06 0.01 0.04 -0.02 -0.09 3 1 -0.07 0.29 -0.09 0.05 0.16 -0.08 -0.25 0.22 0.01 4 1 0.07 0.13 0.04 0.03 0.18 0.01 0.21 -0.32 0.20 5 1 0.14 -0.16 0.13 0.23 -0.27 0.11 -0.09 0.11 0.16 6 6 -0.07 0.01 -0.06 -0.03 -0.10 0.01 0.00 -0.02 -0.04 7 1 0.02 -0.02 0.23 -0.30 0.18 0.25 0.00 0.00 0.06 8 1 -0.10 0.11 0.30 0.30 0.04 -0.19 0.05 0.03 0.02 9 1 0.31 -0.13 -0.22 0.08 0.17 -0.09 0.15 -0.03 -0.11 10 6 -0.06 0.03 -0.01 -0.03 -0.09 0.03 0.06 -0.03 -0.05 11 1 0.11 -0.01 0.18 0.06 0.20 0.01 -0.22 -0.04 -0.31 12 1 -0.04 -0.05 -0.26 0.23 0.14 0.22 -0.04 0.01 0.21 13 1 0.06 -0.08 -0.10 -0.20 0.02 -0.38 -0.07 0.10 0.14 14 6 -0.07 0.04 -0.06 0.01 -0.05 0.01 0.04 -0.04 -0.08 15 1 -0.12 -0.34 0.05 -0.03 0.06 0.01 -0.28 -0.13 0.10 16 1 0.27 0.26 0.04 -0.16 -0.14 0.01 -0.13 -0.04 0.19 17 1 0.06 -0.15 0.13 -0.02 0.05 -0.04 0.27 0.35 0.03 22 23 24 A A A Frequencies -- 1360.3753 1361.5929 1361.9963 Red. masses -- 1.2056 1.2056 1.2056 Frc consts -- 1.3145 1.3169 1.3177 IR Inten -- 21.0103 21.0553 21.0600 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.03 0.02 0.05 -0.08 0.03 -0.02 0.04 -0.02 3 1 -0.05 0.16 0.01 -0.15 0.38 0.03 0.05 -0.20 0.00 4 1 -0.05 0.11 -0.10 -0.10 0.32 -0.25 0.04 -0.17 0.11 5 1 -0.12 0.08 -0.07 -0.33 0.23 -0.11 0.17 -0.11 0.06 6 6 -0.03 0.01 0.04 0.06 -0.02 -0.06 0.04 -0.01 -0.04 7 1 0.09 -0.11 -0.15 -0.19 0.23 0.26 -0.10 0.13 0.15 8 1 0.10 0.01 -0.18 -0.20 -0.04 0.33 -0.13 -0.03 0.18 9 1 0.19 -0.03 -0.07 -0.36 0.08 0.14 -0.21 0.02 0.08 10 6 0.05 0.02 0.10 0.01 0.00 0.01 0.01 0.01 0.01 11 1 -0.38 -0.05 -0.32 -0.02 0.01 -0.02 -0.05 -0.03 -0.04 12 1 -0.13 -0.26 -0.40 -0.02 -0.02 -0.02 -0.03 -0.04 -0.04 13 1 -0.10 0.06 -0.48 -0.02 0.02 -0.02 -0.01 0.01 -0.06 14 6 0.02 0.02 0.00 0.00 0.00 0.00 0.07 0.09 -0.01 15 1 -0.05 -0.08 0.05 -0.01 0.02 0.00 -0.23 -0.35 0.22 16 1 -0.09 -0.05 -0.02 0.01 0.00 0.01 -0.43 -0.22 -0.01 17 1 -0.05 -0.09 -0.03 0.00 0.01 -0.01 -0.18 -0.44 -0.08 25 26 27 A A A Frequencies -- 1387.9203 1453.6820 1454.3931 Red. masses -- 1.1846 1.0491 1.0489 Frc consts -- 1.3445 1.3062 1.3072 IR Inten -- 0.0143 0.0063 0.0035 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.05 0.02 0.01 0.01 0.03 0.01 0.00 -0.02 3 1 -0.10 0.28 0.02 -0.02 0.20 0.00 -0.08 -0.11 0.05 4 1 -0.07 0.23 -0.17 -0.18 -0.27 -0.07 0.03 0.12 -0.03 5 1 -0.23 0.16 -0.08 0.12 -0.13 -0.33 -0.02 0.04 0.20 6 6 -0.04 0.01 0.04 0.00 0.02 -0.01 0.03 0.01 0.02 7 1 0.13 -0.16 -0.19 0.06 -0.01 0.19 -0.26 0.22 -0.17 8 1 0.15 0.03 -0.24 0.01 -0.02 -0.14 -0.31 -0.24 -0.11 9 1 0.26 -0.05 -0.10 -0.05 -0.23 0.07 0.20 -0.07 -0.06 10 6 -0.03 -0.01 -0.05 0.00 -0.04 0.01 -0.03 0.00 0.02 11 1 0.21 0.03 0.18 0.07 0.43 -0.08 -0.17 0.06 -0.16 12 1 0.07 0.14 0.22 0.07 -0.08 -0.24 0.37 0.19 -0.14 13 1 0.05 -0.03 0.27 -0.19 0.16 0.24 0.28 -0.25 0.06 14 6 0.04 0.05 -0.01 -0.01 0.00 -0.03 0.00 0.00 -0.02 15 1 -0.14 -0.22 0.14 0.08 0.12 -0.09 -0.03 0.18 -0.04 16 1 -0.26 -0.14 -0.01 -0.12 0.03 0.26 -0.06 0.07 0.29 17 1 -0.11 -0.26 -0.05 0.14 -0.19 0.19 0.05 -0.18 0.10 28 29 30 A A A Frequencies -- 1454.6202 1461.2808 1461.8758 Red. masses -- 1.0489 1.0432 1.0431 Frc consts -- 1.3076 1.3124 1.3134 IR Inten -- 0.0089 0.0170 0.0038 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.02 -0.01 0.00 -0.01 -0.03 0.02 0.01 0.00 3 1 -0.36 -0.09 0.21 -0.09 -0.21 0.07 -0.27 0.01 0.15 4 1 -0.23 -0.04 -0.25 0.09 0.23 -0.01 -0.23 -0.12 -0.21 5 1 0.15 -0.07 0.18 -0.06 0.09 0.35 0.16 -0.10 0.02 6 6 0.00 -0.03 0.01 0.00 0.03 -0.01 -0.02 0.00 -0.02 7 1 -0.03 -0.03 -0.25 0.04 0.02 0.24 0.23 -0.18 0.17 8 1 0.05 0.09 0.23 -0.03 -0.07 -0.21 0.26 0.20 0.07 9 1 0.03 0.37 -0.09 -0.04 -0.33 0.08 -0.18 0.02 0.06 10 6 0.00 -0.01 0.00 0.00 -0.03 0.01 -0.03 0.00 0.01 11 1 0.01 0.11 -0.03 0.02 0.34 -0.09 -0.15 -0.02 -0.11 12 1 0.03 -0.01 -0.06 0.11 -0.03 -0.22 0.27 0.15 -0.07 13 1 -0.03 0.02 0.06 -0.09 0.08 0.20 0.24 -0.21 0.02 14 6 -0.03 0.02 0.00 0.00 0.01 0.03 0.02 -0.02 0.01 15 1 0.32 -0.24 -0.12 0.04 -0.24 0.05 -0.27 0.14 0.12 16 1 -0.16 -0.12 -0.14 0.07 -0.09 -0.36 0.17 0.08 0.02 17 1 0.22 0.04 0.24 -0.06 0.23 -0.11 -0.21 0.03 -0.24 31 32 33 A A A Frequencies -- 1480.6224 1480.7368 1481.4474 Red. masses -- 1.0411 1.0409 1.0410 Frc consts -- 1.3448 1.3447 1.3460 IR Inten -- 25.5449 25.5626 25.6134 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.01 0.00 0.01 0.00 0.01 -0.01 0.00 0.01 2 6 -0.01 0.00 0.00 0.01 0.02 0.02 -0.02 -0.01 0.02 3 1 0.14 0.01 -0.08 -0.14 0.19 0.06 0.31 0.19 -0.19 4 1 0.10 0.01 0.11 -0.25 -0.29 -0.14 0.12 -0.10 0.19 5 1 -0.05 0.03 -0.05 0.18 -0.16 -0.27 -0.09 0.02 -0.33 6 6 0.00 -0.03 0.01 0.02 0.01 0.02 0.00 -0.01 -0.01 7 1 -0.09 0.01 -0.34 -0.25 0.22 -0.11 0.05 -0.04 0.01 8 1 -0.04 0.04 0.26 -0.31 -0.24 -0.13 0.06 0.06 0.08 9 1 0.09 0.41 -0.12 0.20 -0.13 -0.05 -0.06 0.08 0.01 10 6 0.00 -0.03 0.00 0.00 0.00 -0.01 -0.03 0.00 0.01 11 1 0.07 0.40 -0.07 0.02 -0.08 0.05 -0.18 0.03 -0.16 12 1 0.07 -0.07 -0.24 -0.05 0.00 0.08 0.34 0.18 -0.11 13 1 -0.16 0.14 0.24 0.00 0.00 -0.04 0.27 -0.24 0.06 14 6 0.02 -0.01 0.01 0.00 0.00 0.03 -0.01 0.02 0.01 15 1 -0.26 0.09 0.13 -0.08 -0.15 0.09 0.21 -0.28 -0.04 16 1 0.16 0.07 -0.02 0.14 -0.03 -0.31 -0.08 -0.13 -0.28 17 1 -0.21 0.03 -0.24 -0.13 0.23 -0.20 0.10 0.15 0.08 34 35 36 A A A Frequencies -- 3063.5956 3063.8890 3063.9491 Red. masses -- 1.0330 1.0330 1.0331 Frc consts -- 5.7125 5.7137 5.7140 IR Inten -- 4.8335 4.8523 4.8812 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.00 0.01 0.00 -0.02 0.03 -0.01 3 1 -0.06 -0.03 -0.12 0.05 0.02 0.11 0.20 0.08 0.40 4 1 -0.10 0.03 0.10 0.08 -0.03 -0.08 0.31 -0.10 -0.31 5 1 0.10 0.11 -0.01 -0.08 -0.10 0.01 -0.29 -0.34 0.04 6 6 -0.01 0.00 0.01 -0.03 0.01 0.03 -0.01 0.00 0.01 7 1 0.08 0.09 -0.01 0.29 0.35 -0.04 0.08 0.09 -0.01 8 1 0.06 -0.10 0.04 0.23 -0.38 0.14 0.05 -0.09 0.03 9 1 -0.05 -0.02 -0.10 -0.21 -0.08 -0.40 -0.05 -0.02 -0.10 10 6 0.02 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.37 -0.12 -0.35 0.02 -0.01 -0.02 0.00 0.00 0.00 12 1 -0.26 0.43 -0.15 -0.02 0.03 -0.01 0.00 0.00 0.00 13 1 -0.33 -0.40 0.05 -0.02 -0.03 0.00 0.00 0.01 0.00 14 6 0.01 0.01 0.00 -0.02 -0.02 0.00 0.02 0.02 0.00 15 1 -0.07 -0.03 -0.14 0.14 0.05 0.29 -0.15 -0.06 -0.30 16 1 0.08 -0.14 0.05 -0.17 0.27 -0.10 0.17 -0.27 0.10 17 1 -0.11 0.04 0.11 0.22 -0.08 -0.22 -0.23 0.08 0.23 37 38 39 A A A Frequencies -- 3065.8311 3157.0896 3157.2363 Red. masses -- 1.0333 1.1057 1.1054 Frc consts -- 5.7222 6.4932 6.4924 IR Inten -- 0.0319 0.0169 0.0725 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.02 0.01 0.03 0.01 -0.01 0.00 0.01 0.03 3 1 -0.13 -0.05 -0.26 0.00 0.00 -0.02 -0.10 -0.04 -0.20 4 1 -0.21 0.07 0.20 -0.15 0.05 0.15 0.13 -0.04 -0.12 5 1 0.19 0.23 -0.03 -0.15 -0.19 0.02 -0.03 -0.03 0.01 6 6 -0.02 0.01 0.02 -0.02 0.02 -0.03 -0.01 -0.04 0.00 7 1 0.20 0.24 -0.03 -0.01 0.00 -0.01 0.23 0.26 -0.03 8 1 0.15 -0.25 0.09 0.16 -0.27 0.09 -0.14 0.22 -0.08 9 1 -0.14 -0.05 -0.27 0.14 0.06 0.29 0.03 0.01 0.07 10 6 -0.01 0.00 -0.02 -0.04 0.00 0.02 -0.01 0.07 -0.01 11 1 -0.17 0.06 0.17 0.29 -0.10 -0.28 0.09 -0.02 -0.09 12 1 0.12 -0.20 0.07 0.06 -0.11 0.04 0.30 -0.48 0.18 13 1 0.16 0.19 -0.03 0.18 0.22 -0.02 -0.31 -0.35 0.04 14 6 0.02 0.02 0.00 0.04 -0.03 0.03 0.02 -0.02 -0.02 15 1 -0.13 -0.05 -0.26 -0.16 -0.07 -0.33 0.04 0.01 0.07 16 1 0.15 -0.24 0.09 -0.24 0.41 -0.14 -0.09 0.15 -0.06 17 1 -0.20 0.07 0.20 -0.08 0.02 0.09 -0.19 0.06 0.18 40 41 42 A A A Frequencies -- 3157.5515 3157.6547 3158.0496 Red. masses -- 1.1042 1.1038 1.1039 Frc consts -- 6.4861 6.4845 6.4864 IR Inten -- 0.0130 0.0385 0.0191 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.04 -0.04 -0.01 0.01 0.04 -0.04 -0.01 0.03 3 1 0.23 0.09 0.46 -0.15 -0.06 -0.29 -0.04 -0.01 -0.06 4 1 -0.05 0.01 0.03 0.25 -0.08 -0.24 0.30 -0.11 -0.30 5 1 0.30 0.36 -0.05 0.01 0.01 0.01 0.23 0.28 -0.03 6 6 0.01 0.01 0.00 -0.04 0.01 -0.04 0.02 0.04 0.00 7 1 -0.10 -0.12 0.02 0.06 0.09 -0.02 -0.27 -0.31 0.04 8 1 0.03 -0.05 0.02 0.17 -0.28 0.09 0.12 -0.18 0.07 9 1 -0.04 -0.01 -0.08 0.19 0.08 0.40 -0.08 -0.03 -0.17 10 6 0.02 0.03 -0.02 0.05 -0.01 -0.02 -0.01 -0.01 0.01 11 1 -0.12 0.05 0.12 -0.34 0.11 0.34 0.09 -0.03 -0.09 12 1 0.10 -0.14 0.05 -0.13 0.23 -0.09 -0.01 0.01 0.00 13 1 -0.23 -0.27 0.03 -0.14 -0.18 0.02 0.09 0.11 -0.01 14 6 0.02 -0.01 0.04 0.01 -0.01 0.02 0.03 -0.03 -0.04 15 1 -0.19 -0.08 -0.37 -0.08 -0.03 -0.15 0.12 0.04 0.23 16 1 -0.13 0.22 -0.07 -0.06 0.11 -0.04 -0.11 0.18 -0.07 17 1 0.11 -0.04 -0.10 0.03 -0.01 -0.02 -0.34 0.11 0.33 43 44 45 A A A Frequencies -- 3159.4168 3159.6406 3159.6929 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4963 6.4972 6.4974 IR Inten -- 3.6856 3.6458 3.6559 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 -0.02 -0.05 -0.03 0.01 -0.01 0.01 0.05 3 1 0.09 0.03 0.18 0.07 0.03 0.15 -0.17 -0.06 -0.33 4 1 -0.07 0.02 0.07 0.22 -0.08 -0.22 0.27 -0.09 -0.26 5 1 0.05 0.06 -0.01 0.31 0.38 -0.05 0.00 0.00 0.01 6 6 -0.03 0.03 -0.04 -0.03 -0.05 -0.01 0.02 0.02 0.01 7 1 -0.07 -0.07 0.00 0.32 0.38 -0.05 -0.17 -0.20 0.03 8 1 0.26 -0.42 0.14 -0.10 0.15 -0.06 0.04 -0.05 0.02 9 1 0.18 0.08 0.36 0.13 0.05 0.27 -0.09 -0.03 -0.19 10 6 -0.01 0.04 0.00 -0.03 -0.02 0.02 -0.03 0.02 0.01 11 1 0.11 -0.03 -0.11 0.18 -0.07 -0.18 0.19 -0.06 -0.20 12 1 0.17 -0.27 0.10 -0.05 0.08 -0.03 0.12 -0.20 0.08 13 1 -0.11 -0.12 0.02 0.24 0.28 -0.03 0.01 0.02 0.00 14 6 -0.04 0.03 -0.03 -0.01 0.01 0.01 -0.03 0.03 0.05 15 1 0.15 0.07 0.31 -0.01 0.00 -0.03 -0.16 -0.06 -0.29 16 1 0.22 -0.36 0.13 0.04 -0.06 0.02 0.09 -0.16 0.07 17 1 0.06 -0.02 -0.07 0.09 -0.03 -0.09 0.37 -0.12 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.30268 545.48565 545.53216 X 0.99994 0.00186 0.01099 Y -0.00213 0.99971 0.02412 Z -0.01094 -0.02414 0.99965 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15884 0.15878 0.15877 Rotational constants (GHZ): 3.30961 3.30850 3.30822 Zero-point vibrational energy 401158.4 (Joules/Mol) 95.87916 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 234.42 278.90 281.39 286.76 319.83 (Kelvin) 320.21 387.00 388.58 389.01 883.64 1086.46 1086.97 1089.73 1183.40 1184.94 1186.66 1399.84 1400.10 1456.99 1457.50 1458.37 1957.27 1959.03 1959.61 1996.91 2091.52 2092.54 2092.87 2102.45 2103.31 2130.28 2130.45 2131.47 4407.83 4408.25 4408.33 4411.04 4542.34 4542.55 4543.01 4543.16 4543.72 4545.69 4546.01 4546.09 Zero-point correction= 0.152793 (Hartree/Particle) Thermal correction to Energy= 0.161288 Thermal correction to Enthalpy= 0.162232 Thermal correction to Gibbs Free Energy= 0.121316 Sum of electronic and zero-point Energies= -500.674256 Sum of electronic and thermal Energies= -500.665762 Sum of electronic and thermal Enthalpies= -500.664817 Sum of electronic and thermal Free Energies= -500.705733 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.210 30.256 86.114 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.587 Vibrational 99.432 24.294 20.088 Vibration 1 0.623 1.888 2.515 Vibration 2 0.635 1.848 2.191 Vibration 3 0.636 1.846 2.174 Vibration 4 0.637 1.841 2.139 Vibration 5 0.648 1.807 1.940 Vibration 6 0.648 1.807 1.938 Vibration 7 0.673 1.730 1.603 Vibration 8 0.674 1.728 1.596 Vibration 9 0.674 1.728 1.594 Vibration 10 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.157935D-55 -55.801522 -128.487754 Total V=0 0.300821D+15 14.478308 33.337537 Vib (Bot) 0.320634D-68 -68.493991 -157.713243 Vib (Bot) 1 0.123967D+01 0.093306 0.214845 Vib (Bot) 2 0.103103D+01 0.013272 0.030560 Vib (Bot) 3 0.102124D+01 0.009127 0.021017 Vib (Bot) 4 0.100071D+01 0.000310 0.000714 Vib (Bot) 5 0.888972D+00 -0.051112 -0.117689 Vib (Bot) 6 0.887818D+00 -0.051676 -0.118988 Vib (Bot) 7 0.718882D+00 -0.143342 -0.330057 Vib (Bot) 8 0.715545D+00 -0.145363 -0.334711 Vib (Bot) 9 0.714645D+00 -0.145910 -0.335970 Vib (Bot) 10 0.239581D+00 -0.620548 -1.428865 Vib (V=0) 0.610717D+02 1.785840 4.112048 Vib (V=0) 1 0.183671D+01 0.264039 0.607973 Vib (V=0) 2 0.164587D+01 0.216397 0.498271 Vib (V=0) 3 0.163707D+01 0.214067 0.492908 Vib (V=0) 4 0.161867D+01 0.209159 0.481606 Vib (V=0) 5 0.151994D+01 0.181826 0.418669 Vib (V=0) 6 0.151893D+01 0.181538 0.418007 Vib (V=0) 7 0.137567D+01 0.138513 0.318938 Vib (V=0) 8 0.137293D+01 0.137648 0.316946 Vib (V=0) 9 0.137219D+01 0.137415 0.316409 Vib (V=0) 10 0.105444D+01 0.023020 0.053006 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144201D+06 5.158967 11.878961 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000090769 -0.000082524 -0.000047555 2 6 0.000001335 0.000000557 0.000037046 3 1 0.000041330 0.000029832 -0.000047937 4 1 0.000013018 0.000008554 0.000024974 5 1 -0.000024488 0.000031375 -0.000010466 6 6 0.000126848 0.000034719 0.000092875 7 1 -0.000023182 0.000031698 -0.000021380 8 1 -0.000082150 -0.000057734 -0.000017322 9 1 0.000014817 0.000003583 -0.000028200 10 6 0.000057154 -0.000028978 -0.000066790 11 1 0.000002281 0.000024965 0.000015060 12 1 -0.000018669 -0.000019640 0.000009261 13 1 -0.000051898 0.000047432 0.000065035 14 6 -0.000050311 0.000078692 0.000015494 15 1 0.000013121 -0.000023799 -0.000037947 16 1 0.000002302 -0.000034692 -0.000017727 17 1 0.000069261 -0.000044038 0.000035578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126848 RMS 0.000045494 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 --- 0.00101 0.00150 0.00152 0.00158 0.00420 Eigenvalues --- 0.00421 0.00712 0.00719 0.00720 0.03874 Eigenvalues --- 0.03885 0.03890 0.03916 0.05238 0.05240 Eigenvalues --- 0.05252 0.06193 0.06200 0.09887 0.09889 Eigenvalues --- 0.09896 0.10169 0.10172 0.10182 0.11143 Eigenvalues --- 0.11145 0.15984 0.16002 0.16010 0.20337 Eigenvalues --- 0.35738 0.35778 0.35855 0.56662 0.64908 Eigenvalues --- 0.65023 0.65057 0.72715 0.72731 0.72755 Eigenvalues --- 0.83505 0.83540 0.83583 0.86513 0.86526 Angle between quadratic step and forces= 79.89 degrees. Linear search not attempted -- first point. TrRot= -0.000040 -0.000049 0.000032 -0.000003 -0.000026 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00004 -0.00009 0.00000 -0.00031 -0.00035 -0.00031 Y1 0.00014 -0.00008 0.00000 -0.00034 -0.00039 -0.00025 Z1 0.00029 -0.00005 0.00000 0.00010 0.00013 0.00042 X2 -1.70465 0.00000 0.00000 -0.00084 -0.00092 -1.70558 Y2 -2.80409 0.00000 0.00000 0.00046 0.00042 -2.80367 Z2 1.00689 0.00004 0.00000 0.00032 0.00031 1.00720 X3 -2.62063 0.00004 0.00000 0.00248 0.00236 -2.61827 Y3 -2.45622 0.00003 0.00000 0.00099 0.00095 -2.45527 Z3 2.82595 -0.00005 0.00000 0.00172 0.00168 2.82764 X4 -3.14666 0.00001 0.00000 -0.00349 -0.00354 -3.15019 Y4 -3.29020 0.00001 0.00000 0.00259 0.00256 -3.28764 Z4 -0.39063 0.00002 0.00000 0.00242 0.00237 -0.38826 X5 -0.39662 -0.00002 0.00000 -0.00216 -0.00226 -0.39888 Y5 -4.39121 0.00003 0.00000 -0.00081 -0.00085 -4.39206 Z5 1.20446 -0.00001 0.00000 -0.00243 -0.00241 1.20205 X6 2.38447 0.00013 0.00000 0.00042 0.00032 2.38479 Y6 0.79196 0.00003 0.00000 -0.00021 -0.00027 0.79169 Z6 2.33894 0.00009 0.00000 -0.00021 -0.00011 2.33883 X7 3.71484 -0.00002 0.00000 0.00410 0.00399 3.71883 Y7 -0.77535 0.00003 0.00000 0.00245 0.00238 -0.77297 Z7 2.54460 -0.00002 0.00000 -0.00511 -0.00498 2.53962 X8 3.41884 -0.00008 0.00000 -0.00476 -0.00483 3.41400 Y8 2.47961 -0.00006 0.00000 0.00305 0.00299 2.48260 Z8 1.74653 -0.00002 0.00000 0.00087 0.00099 1.74752 X9 1.48796 0.00001 0.00000 0.00184 0.00170 1.48966 Y9 1.15805 0.00000 0.00000 -0.00525 -0.00531 1.15274 Z9 4.16410 -0.00003 0.00000 0.00137 0.00144 4.16554 X10 1.51696 0.00006 0.00000 0.00091 0.00094 1.51790 Y10 -0.60540 -0.00003 0.00000 0.00039 0.00033 -0.60507 Z10 -3.01874 -0.00007 0.00000 0.00059 0.00066 -3.01808 X11 0.09359 0.00000 0.00000 0.00163 0.00170 0.09529 Y11 -1.08004 0.00002 0.00000 0.00398 0.00393 -1.07611 Z11 -4.43918 0.00002 0.00000 -0.00121 -0.00118 -4.44036 X12 2.55096 -0.00002 0.00000 0.00403 0.00409 2.55505 Y12 1.07330 -0.00002 0.00000 -0.00060 -0.00066 1.07264 Z12 -3.63663 0.00001 0.00000 0.00338 0.00348 -3.63315 X13 2.83999 -0.00005 0.00000 -0.00185 -0.00183 2.83817 Y13 -2.18227 0.00005 0.00000 -0.00156 -0.00162 -2.18389 Z13 -2.83916 0.00007 0.00000 0.00163 0.00174 -2.83742 X14 -2.19682 -0.00005 0.00000 -0.00034 -0.00036 -2.19718 Y14 2.61741 0.00008 0.00000 -0.00054 -0.00057 2.61684 Z14 -0.32729 0.00002 0.00000 -0.00053 -0.00056 -0.32785 X15 -3.12071 0.00001 0.00000 0.00024 0.00018 -3.12053 Y15 2.99167 -0.00002 0.00000 0.00093 0.00089 2.99257 Z15 1.48252 -0.00004 0.00000 -0.00071 -0.00075 1.48176 X16 -1.18517 0.00000 0.00000 -0.00089 -0.00088 -1.18605 Y16 4.31505 -0.00003 0.00000 -0.00134 -0.00138 4.31367 Z16 -0.93026 -0.00002 0.00000 -0.00338 -0.00338 -0.93364 X17 -3.63665 0.00007 0.00000 -0.00033 -0.00032 -3.63696 Y17 2.15618 -0.00004 0.00000 -0.00336 -0.00339 2.15279 Z17 -1.73550 0.00004 0.00000 0.00062 0.00056 -1.73494 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.005312 0.001800 NO RMS Displacement 0.002203 0.001200 NO Predicted change in Energy=-4.469355D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-017|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)| ISI17|08-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,savenbo,full) ge om=connectivity||[P(CH3)4]+_FREQ_isi17||1,1|P,0.000019,0.000073,0.0001 56|C,-0.902064,-1.483858,0.532824|H,-1.386777,-1.299776,1.49543|H,-1.6 6514,-1.741099,-0.206712|H,-0.209884,-2.323729,0.637375|C,1.261805,0.4 19088,1.237713|H,1.965809,-0.4103,1.346546|H,1.80917,1.312154,0.924224 |H,0.787395,0.612814,2.203546|C,0.802739,-0.320362,-1.59745|H,0.049527 ,-0.57153,-2.349113|H,1.349909,0.567967,-1.92442|H,1.50286,-1.15481,-1 .502418|C,-1.162505,1.385075,-0.173197|H,-1.651409,1.583124,0.784514|H ,-0.627164,2.283425,-0.492274|H,-1.924431,1.141002,-0.918388||Version= 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0004404,-0.00003558|||@ One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Job cpu time: 0 days 0 hours 1 minutes 46.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 08 16:32:45 2019.