Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12924. 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 09-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\yc8717\Desktop\2019 wikipage\PME4_FREQ.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------- frequency --------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.84169 1.42727 -0.74349 H -1.7566 1.10092 -1.24522 H -1.10067 2.15306 0.03203 H -0.18631 1.90706 -1.47531 C -1.09952 -0.78709 1.21238 H -2.01578 -1.12486 0.72076 H -0.60033 -1.64812 1.66486 H -1.35984 -0.07312 1.99836 C 1.51673 0.55631 0.82973 H 2.02979 -0.29744 1.28045 H 2.18468 1.0315 0.10632 H 1.27004 1.27753 1.6135 C 0.42446 -1.19652 -1.29863 H -0.48372 -1.53689 -1.80323 H 1.08641 -0.73037 -2.03338 H 0.93211 -2.05937 -0.85922 P 0.00002 0.00002 0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841685 1.427271 -0.743491 2 1 0 -1.756600 1.100916 -1.245223 3 1 0 -1.100671 2.153061 0.032033 4 1 0 -0.186307 1.907062 -1.475307 5 6 0 -1.099523 -0.787085 1.212378 6 1 0 -2.015779 -1.124859 0.720755 7 1 0 -0.600332 -1.648118 1.664862 8 1 0 -1.359839 -0.073123 1.998362 9 6 0 1.516730 0.556312 0.829734 10 1 0 2.029788 -0.297440 1.280445 11 1 0 2.184681 1.031504 0.106322 12 1 0 1.270038 1.277533 1.613500 13 6 0 0.424464 -1.196521 -1.298632 14 1 0 -0.483719 -1.536887 -1.803226 15 1 0 1.086411 -0.730367 -2.033376 16 1 0 0.932113 -2.059374 -0.859223 17 15 0 0.000020 0.000015 0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093303 0.000000 3 H 1.093290 1.780066 0.000000 4 H 1.093286 1.780065 1.780070 0.000000 5 C 2.965683 3.167981 3.168229 3.913572 0.000000 6 H 3.167946 2.980993 3.472250 4.166797 1.093302 7 H 3.913621 4.166862 4.167185 4.761448 1.093303 8 H 3.168189 3.472266 2.981529 4.167096 1.093287 9 C 2.965759 3.913659 3.168079 3.168292 2.965790 10 H 3.913605 4.761421 4.166925 4.167142 3.168118 11 H 3.168234 4.167156 3.472311 2.981566 3.913646 12 H 3.168154 4.167017 2.981249 3.472460 3.168338 13 C 2.965738 3.168298 3.913618 3.168041 2.965695 14 H 3.168187 2.981543 4.167076 3.472286 3.167852 15 H 3.168084 3.472390 4.166941 2.981155 3.913623 16 H 3.913623 4.167206 4.761424 4.166898 3.168248 17 P 1.816128 2.418326 2.418296 2.418285 1.816139 6 7 8 9 10 6 H 0.000000 7 H 1.780064 0.000000 8 H 1.780080 1.780079 0.000000 9 C 3.913672 3.168423 3.168048 0.000000 10 H 4.167072 2.981550 3.472073 1.093280 0.000000 11 H 4.761438 4.167220 4.166970 1.093294 1.780070 12 H 4.167142 3.472802 2.981383 1.093300 1.780080 13 C 3.168256 3.168035 3.913557 2.965706 3.168130 14 H 2.981183 3.471830 4.166805 3.913535 4.166890 15 H 4.167067 4.167053 4.761409 3.168299 3.472578 16 H 3.472710 2.981363 4.167017 3.167991 2.981188 17 P 2.418318 2.418367 2.418260 1.816128 2.418254 11 12 13 14 15 11 H 0.000000 12 H 1.780081 0.000000 13 C 3.168021 3.913624 0.000000 14 H 4.166937 4.761370 1.093280 0.000000 15 H 2.981391 4.167144 1.093308 1.780099 0.000000 16 H 3.471992 4.166953 1.093299 1.780088 1.780085 17 P 2.418267 2.418336 1.816128 2.418208 2.418338 16 17 16 H 0.000000 17 P 2.418297 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 6 0 0.842050 1.426132 0.745261 2 1 0 1.757023 1.098959 1.246355 3 1 0 1.100980 2.152941 -0.029327 4 1 0 0.186896 1.905020 1.477868 5 6 0 1.099153 -0.785591 -1.213681 6 1 0 2.015463 -1.124170 -0.722712 7 1 0 0.599741 -1.645933 -1.667235 8 1 0 1.359409 -0.070596 -1.998745 9 6 0 -1.516822 0.557666 -0.828656 10 1 0 -2.030100 -0.295395 -1.280424 11 1 0 -2.184552 1.031968 -0.104457 12 1 0 -1.270188 1.279919 -1.611489 13 6 0 -0.424368 -1.198229 1.297087 14 1 0 0.483871 -1.539416 1.801026 15 1 0 -1.086092 -0.732981 2.032605 16 1 0 -0.932235 -2.060408 0.856608 17 15 0 -0.000020 0.000015 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3097557 3.3096593 3.3095833 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 262.7025636197 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= 3.39D-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) = -500.827010881 A.U. after 11 cycles NFock= 11 Conv=0.54D-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 0.10550726D+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 1.72D+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 3.47D-01. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 6.06D-03 2.07D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.79D-06 5.21D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.27D-09 1.20D-05. 10 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.95D-12 4.63D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.53D-15 6.37D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 268 with 54 vectors. Isotropic polarizability for W= 0.000000 60.51 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 -- -77.34285 -10.37609 -10.37609 -10.37609 -10.37608 Alpha occ. eigenvalues -- -6.80827 -4.96982 -4.96982 -4.96982 -0.99281 Alpha occ. eigenvalues -- -0.89088 -0.89088 -0.89087 -0.73304 -0.63377 Alpha occ. eigenvalues -- -0.63377 -0.63376 -0.60225 -0.60225 -0.57874 Alpha occ. eigenvalues -- -0.57873 -0.57873 -0.53933 -0.53933 -0.53933 Alpha virt. eigenvalues -- -0.11003 -0.11002 -0.11000 -0.10151 -0.05082 Alpha virt. eigenvalues -- -0.04134 -0.04133 -0.03822 -0.03822 -0.03821 Alpha virt. eigenvalues -- 0.00642 0.00642 0.00643 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19719 0.19721 0.19721 0.24764 Alpha virt. eigenvalues -- 0.24766 0.29666 0.43585 0.43586 0.43586 Alpha virt. eigenvalues -- 0.46745 0.46745 0.46747 0.47418 0.56964 Alpha virt. eigenvalues -- 0.56964 0.57697 0.57699 0.57701 0.68548 Alpha virt. eigenvalues -- 0.68548 0.68549 0.69733 0.69733 0.69734 Alpha virt. eigenvalues -- 0.71110 0.71636 0.71637 0.71637 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81619 0.81619 0.81620 1.09570 Alpha virt. eigenvalues -- 1.09571 1.09574 1.22823 1.22823 1.22823 Alpha virt. eigenvalues -- 1.23841 1.30723 1.30724 1.50574 1.50575 Alpha virt. eigenvalues -- 1.50579 1.75122 1.85238 1.85239 1.85239 Alpha virt. eigenvalues -- 1.85337 1.87454 1.87455 1.88023 1.88023 Alpha virt. eigenvalues -- 1.88024 1.93282 1.93283 1.93283 1.96546 Alpha virt. eigenvalues -- 1.96547 1.96548 2.14667 2.14668 2.14669 Alpha virt. eigenvalues -- 2.19095 2.19096 2.19096 2.19393 2.19394 Alpha virt. eigenvalues -- 2.42002 2.47542 2.47544 2.47545 2.61133 Alpha virt. eigenvalues -- 2.61134 2.65364 2.65365 2.65365 2.67391 Alpha virt. eigenvalues -- 2.67392 2.67393 2.95828 3.00648 3.00649 Alpha virt. eigenvalues -- 3.00650 3.22465 3.22465 3.22466 3.24342 Alpha virt. eigenvalues -- 3.24343 3.25165 3.25166 3.25166 3.34974 Alpha virt. eigenvalues -- 4.26249 4.27345 4.27346 4.27347 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.34285 -10.37609 -10.37609 -10.37609 -10.37608 1 1 C 1S 0.00000 -0.05124 -0.10016 -0.28113 0.94563 2 2S 0.00007 -0.00252 -0.00496 -0.01403 0.04789 3 2PX -0.00004 0.00002 -0.00001 0.00009 -0.00018 4 2PY -0.00007 0.00004 0.00006 0.00009 -0.00031 5 2PZ -0.00004 -0.00003 0.00003 0.00007 -0.00016 6 3S 0.00069 0.00035 0.00091 0.00340 -0.01617 7 3PX 0.00003 0.00013 0.00039 0.00020 0.00110 8 3PY 0.00006 0.00022 0.00031 0.00054 0.00189 9 3PZ 0.00003 0.00033 0.00018 0.00020 0.00097 10 4XX -0.00002 0.00046 0.00094 0.00253 -0.00855 11 4YY -0.00010 0.00043 0.00087 0.00257 -0.00871 12 4ZZ -0.00001 0.00050 0.00090 0.00254 -0.00853 13 4XY -0.00009 -0.00003 0.00001 -0.00001 -0.00017 14 4XZ -0.00005 0.00001 0.00001 -0.00001 -0.00009 15 4YZ -0.00008 0.00002 -0.00002 0.00000 -0.00015 16 2 H 1S -0.00007 0.00003 0.00006 0.00006 -0.00008 17 2S -0.00033 -0.00047 -0.00088 -0.00058 0.00164 18 3PX 0.00003 0.00003 0.00003 -0.00006 0.00018 19 3PY 0.00001 0.00003 0.00004 0.00001 -0.00011 20 3PZ 0.00002 -0.00001 0.00004 -0.00003 0.00009 21 3 H 1S -0.00007 -0.00001 0.00004 0.00009 -0.00008 22 2S -0.00033 0.00032 -0.00045 -0.00113 0.00157 23 3PX 0.00002 -0.00003 -0.00002 0.00003 0.00004 24 3PY 0.00003 -0.00007 0.00002 0.00000 0.00013 25 3PZ -0.00001 0.00000 0.00002 0.00005 -0.00019 26 4 H 1S -0.00007 0.00004 0.00001 0.00008 -0.00008 27 2S -0.00033 -0.00062 0.00005 -0.00106 0.00159 28 3PX -0.00001 0.00001 0.00000 0.00005 -0.00016 29 3PY 0.00003 0.00006 -0.00004 0.00000 0.00007 30 3PZ 0.00003 0.00001 -0.00005 0.00000 0.00015 31 5 C 1S 0.00000 -0.30005 0.89581 0.26242 0.15668 32 2S 0.00007 -0.01507 0.04527 0.01338 0.00810 33 2PX -0.00005 0.00008 -0.00024 -0.00002 -0.00005 34 2PY 0.00004 -0.00003 0.00018 0.00005 -0.00001 35 2PZ 0.00006 -0.00012 0.00024 0.00009 0.00002 36 3S 0.00069 0.00424 -0.01467 -0.00510 -0.00383 37 3PX 0.00004 0.00004 0.00103 0.00061 0.00097 38 3PY -0.00003 -0.00017 -0.00078 -0.00057 -0.00054 39 3PZ -0.00005 0.00005 -0.00105 -0.00093 -0.00096 40 4XX -0.00005 0.00272 -0.00814 -0.00243 -0.00141 41 4YY -0.00001 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-0.10810 -0.33901 0.89912 0.22558 62 2S 0.00007 -0.00539 -0.01700 0.04549 0.01158 63 2PX 0.00007 -0.00002 -0.00014 0.00032 0.00005 64 2PY -0.00003 0.00004 0.00007 -0.00010 -0.00005 65 2PZ 0.00004 -0.00006 -0.00005 0.00018 0.00002 66 3S 0.00069 0.00124 0.00464 -0.01506 -0.00490 67 3PX -0.00006 -0.00035 -0.00016 -0.00166 -0.00126 68 3PY 0.00002 0.00001 -0.00003 0.00053 0.00060 69 3PZ -0.00003 0.00000 -0.00021 -0.00094 -0.00067 70 4XX -0.00012 0.00102 0.00308 -0.00830 -0.00214 71 4YY 0.00000 0.00097 0.00305 -0.00810 -0.00200 72 4ZZ -0.00002 0.00095 0.00309 -0.00812 -0.00204 73 4XY 0.00006 0.00001 0.00001 0.00012 0.00003 74 4XZ -0.00009 -0.00002 0.00004 -0.00015 -0.00009 75 4YZ 0.00003 0.00002 -0.00001 0.00007 0.00002 76 10 H 1S -0.00007 0.00004 0.00009 -0.00007 0.00000 77 2S -0.00033 -0.00056 -0.00128 0.00137 0.00045 78 3PX -0.00003 -0.00001 -0.00004 -0.00010 0.00001 79 3PY -0.00002 0.00002 0.00006 -0.00019 -0.00006 80 3PZ -0.00002 -0.00004 0.00001 -0.00009 0.00000 81 11 H 1S -0.00007 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136 137 138 139 136 5ZZ 0.00788 137 5XY 0.00000 0.01211 138 5XZ 0.00000 0.00000 0.01401 139 5YZ 0.00000 0.00000 0.00000 0.01530 Gross orbital populations: 1 1 1 C 1S 1.99197 2 2S 0.68069 3 2PX 0.72111 4 2PY 0.68885 5 2PZ 0.72487 6 3S 0.69078 7 3PX 0.35236 8 3PY 0.31524 9 3PZ 0.35665 10 4XX -0.00972 11 4YY -0.00916 12 4ZZ -0.01080 13 4XY 0.00492 14 4XZ 0.00640 15 4YZ 0.00690 16 2 H 1S 0.51536 17 2S 0.27860 18 3PX 0.00641 19 3PY 0.00285 20 3PZ 0.00357 21 3 H 1S 0.51537 22 2S 0.27859 23 3PX 0.00269 24 3PY 0.00522 25 3PZ 0.00492 26 4 H 1S 0.51537 27 2S 0.27859 28 3PX 0.00415 29 3PY 0.00373 30 3PZ 0.00494 31 5 C 1S 1.99197 32 2S 0.68069 33 2PX 0.70895 34 2PY 0.72334 35 2PZ 0.70251 36 3S 0.69080 37 3PX 0.33839 38 3PY 0.35497 39 3PZ 0.33097 40 4XX -0.00942 41 4YY -0.01018 42 4ZZ -0.01024 43 4XY 0.00508 44 4XZ 0.00624 45 4YZ 0.00704 46 6 H 1S 0.51536 47 2S 0.27858 48 3PX 0.00655 49 3PY 0.00292 50 3PZ 0.00336 51 7 H 1S 0.51536 52 2S 0.27858 53 3PX 0.00338 54 3PY 0.00592 55 3PZ 0.00352 56 8 H 1S 0.51537 57 2S 0.27857 58 3PX 0.00278 59 3PY 0.00452 60 3PZ 0.00553 61 9 C 1S 1.99197 62 2S 0.68069 63 2PX 0.68233 64 2PY 0.73082 65 2PZ 0.72166 66 3S 0.69079 67 3PX 0.30776 68 3PY 0.36353 69 3PZ 0.35300 70 4XX -0.00850 71 4YY -0.01032 72 4ZZ -0.01074 73 4XY 0.00475 74 4XZ 0.00606 75 4YZ 0.00728 76 10 H 1S 0.51537 77 2S 0.27857 78 3PX 0.00395 79 3PY 0.00551 80 3PZ 0.00337 81 11 H 1S 0.51536 82 2S 0.27858 83 3PX 0.00486 84 3PY 0.00339 85 3PZ 0.00458 86 12 H 1S 0.51536 87 2S 0.27858 88 3PX 0.00269 89 3PY 0.00480 90 3PZ 0.00533 91 13 C 1S 1.99197 92 2S 0.68068 93 2PX 0.73400 94 2PY 0.70342 95 2PZ 0.69738 96 3S 0.69081 97 3PX 0.36722 98 3PY 0.33200 99 3PZ 0.32512 100 4XX -0.00996 101 4YY -0.00967 102 4ZZ -0.01008 103 4XY 0.00502 104 4XZ 0.00613 105 4YZ 0.00708 106 14 H 1S 0.51537 107 2S 0.27857 108 3PX 0.00596 109 3PY 0.00306 110 3PZ 0.00380 111 15 H 1S 0.51536 112 2S 0.27858 113 3PX 0.00436 114 3PY 0.00326 115 3PZ 0.00521 116 16 H 1S 0.51536 117 2S 0.27857 118 3PX 0.00351 119 3PY 0.00613 120 3PZ 0.00318 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21061 127 3PX 0.79629 128 3PY 0.79628 129 3PZ 0.79629 130 4S 0.14911 131 4PX 0.13198 132 4PY 0.13204 133 4PZ 0.13200 134 5XX 0.00984 135 5YY 0.00755 136 5ZZ 0.00419 137 5XY 0.04515 138 5XZ 0.05185 139 5YZ 0.05643 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135805 0.377509 0.377518 0.377501 -0.032294 -0.001797 2 H 0.377509 0.484060 -0.016367 -0.016370 -0.001799 0.000785 3 H 0.377518 -0.016367 0.484056 -0.016371 -0.001795 -0.000137 4 H 0.377501 -0.016370 -0.016371 0.484078 0.001669 0.000006 5 C -0.032294 -0.001799 -0.001795 0.001669 5.135832 0.377507 6 H -0.001797 0.000785 -0.000137 0.000006 0.377507 0.484050 7 H 0.001669 0.000006 0.000006 -0.000029 0.377509 -0.016365 8 H -0.001795 -0.000137 0.000784 0.000006 0.377491 -0.016368 9 C -0.032289 0.001669 -0.001797 -0.001796 -0.032288 0.001669 10 H 0.001669 -0.000029 0.000006 0.000006 -0.001796 0.000006 11 H -0.001796 0.000006 -0.000137 0.000784 0.001669 -0.000029 12 H -0.001797 0.000006 0.000785 -0.000137 -0.001796 0.000006 13 C -0.032295 -0.001795 0.001669 -0.001797 -0.032282 -0.001797 14 H -0.001796 0.000784 0.000006 -0.000137 -0.001798 0.000785 15 H -0.001797 -0.000137 0.000006 0.000785 0.001670 0.000006 16 H 0.001669 0.000006 -0.000029 0.000006 -0.001797 -0.000137 17 P 0.345366 -0.021406 -0.021420 -0.021415 0.345416 -0.021421 7 8 9 10 11 12 1 C 0.001669 -0.001795 -0.032289 0.001669 -0.001796 -0.001797 2 H 0.000006 -0.000137 0.001669 -0.000029 0.000006 0.000006 3 H 0.000006 0.000784 -0.001797 0.000006 -0.000137 0.000785 4 H -0.000029 0.000006 -0.001796 0.000006 0.000784 -0.000137 5 C 0.377509 0.377491 -0.032288 -0.001796 0.001669 -0.001796 6 H -0.016365 -0.016368 0.001669 0.000006 -0.000029 0.000006 7 H 0.484029 -0.016366 -0.001795 0.000784 0.000006 -0.000137 8 H -0.016366 0.484058 -0.001797 -0.000137 0.000006 0.000785 9 C -0.001795 -0.001797 5.135828 0.377513 0.377503 0.377504 10 H 0.000784 -0.000137 0.377513 0.484038 -0.016366 -0.016364 11 H 0.000006 0.000006 0.377503 -0.016366 0.484049 -0.016367 12 H -0.000137 0.000785 0.377504 -0.016364 -0.016367 0.484042 13 C -0.001799 0.001669 -0.032290 -0.001796 -0.001797 0.001669 14 H -0.000138 0.000006 0.001670 0.000006 0.000006 -0.000029 15 H 0.000006 -0.000029 -0.001796 -0.000137 0.000785 0.000006 16 H 0.000784 0.000006 -0.001797 0.000784 -0.000138 0.000006 17 P -0.021409 -0.021420 0.345380 -0.021417 -0.021416 -0.021415 13 14 15 16 17 1 C -0.032295 -0.001796 -0.001797 0.001669 0.345366 2 H -0.001795 0.000784 -0.000137 0.000006 -0.021406 3 H 0.001669 0.000006 0.000006 -0.000029 -0.021420 4 H -0.001797 -0.000137 0.000785 0.000006 -0.021415 5 C -0.032282 -0.001798 0.001670 -0.001797 0.345416 6 H -0.001797 0.000785 0.000006 -0.000137 -0.021421 7 H -0.001799 -0.000138 0.000006 0.000784 -0.021409 8 H 0.001669 0.000006 -0.000029 0.000006 -0.021420 9 C -0.032290 0.001670 -0.001796 -0.001797 0.345380 10 H -0.001796 0.000006 -0.000137 0.000784 -0.021417 11 H -0.001797 0.000006 0.000785 -0.000138 -0.021416 12 H 0.001669 -0.000029 0.000006 0.000006 -0.021415 13 C 5.135842 0.377507 0.377511 0.377489 0.345433 14 H 0.377507 0.484040 -0.016362 -0.016364 -0.021424 15 H 0.377511 -0.016362 0.484023 -0.016365 -0.021416 16 H 0.377489 -0.016364 -0.016365 0.484041 -0.021407 17 P 0.345433 -0.021424 -0.021416 -0.021407 13.149774 Mulliken charges: 1 1 C -0.511050 2 H 0.193211 3 H 0.193219 4 H 0.193210 5 C -0.511116 6 H 0.193231 7 H 0.193238 8 H 0.193241 9 C -0.511089 10 H 0.193233 11 H 0.193233 12 H 0.193237 13 C -0.511141 14 H 0.193239 15 H 0.193244 16 H 0.193244 17 P 0.725616 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068590 5 C 0.068594 9 C 0.068614 13 C 0.068585 17 P 0.725616 APT charges: 1 1 C -0.269913 2 H 0.068876 3 H 0.068824 4 H 0.068839 5 C -0.270038 6 H 0.068881 7 H 0.068859 8 H 0.068805 9 C -0.270036 10 H 0.068881 11 H 0.068864 12 H 0.068865 13 C -0.270002 14 H 0.068878 15 H 0.068873 16 H 0.068857 17 P 1.253688 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063374 5 C -0.063492 9 C -0.063427 13 C -0.063395 17 P 1.253688 Electronic spatial extent (au): = 603.0230 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2617 YY= -31.2625 ZZ= -31.2625 XY= -0.0001 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0005 YY= -0.0003 ZZ= -0.0002 XY= -0.0001 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7079 YYY= 0.3744 ZZZ= 0.1040 XYY= 0.5660 XXY= 0.4870 XXZ= -1.1271 XZZ= 0.1416 YZZ= -0.8625 YYZ= 1.0226 XYZ= 1.4278 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -240.8054 YYYY= -242.2958 ZZZZ= -244.4748 XXXY= -5.0089 XXXZ= 3.9823 YYYX= 5.8183 YYYZ= 0.9175 ZZZX= -4.1149 ZZZY= -2.2930 XXYY= -78.4750 XXZZ= -76.2847 YYZZ= -74.7832 XXYZ= 1.3770 YYXZ= 0.1320 ZZXY= -0.8096 N-N= 2.627025636197D+02 E-N=-1.693622769431D+03 KE= 4.978552839626D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342849 106.043704 2 O -10.376095 15.881683 3 O -10.376092 15.881735 4 O -10.376087 15.881862 5 O -10.376080 15.882068 6 O -6.808274 15.682446 7 O -4.969817 14.704861 8 O -4.969816 14.704859 9 O -4.969816 14.704859 10 O -0.992814 1.499627 11 O -0.890877 1.374241 12 O -0.890877 1.374239 13 O -0.890871 1.374245 14 O -0.733043 1.627405 15 O -0.633770 1.029945 16 O -0.633769 1.029963 17 O -0.633765 1.029950 18 O -0.602253 0.965632 19 O -0.602247 0.965648 20 O -0.578735 1.048161 21 O -0.578732 1.048161 22 O -0.578730 1.048160 23 O -0.539334 1.381392 24 O -0.539333 1.381391 25 O -0.539328 1.381406 26 V -0.110027 1.503849 27 V -0.110022 1.503955 28 V -0.110003 1.503874 29 V -0.101508 0.893011 30 V -0.050817 2.727021 31 V -0.041340 0.829367 32 V -0.041329 0.829392 33 V -0.038216 0.863077 34 V -0.038215 0.863044 35 V -0.038210 0.863074 36 V 0.006418 1.143466 37 V 0.006420 1.143504 38 V 0.006426 1.143548 39 V 0.025565 1.012282 40 V 0.025568 1.012280 41 V 0.025569 1.012295 42 V 0.197195 1.952311 43 V 0.197208 1.952246 44 V 0.197212 1.952190 45 V 0.247641 1.735110 46 V 0.247658 1.735093 47 V 0.296662 1.650180 48 V 0.435852 1.924920 49 V 0.435856 1.925038 50 V 0.435863 1.925011 51 V 0.467446 1.878547 52 V 0.467449 1.878638 53 V 0.467471 1.878705 54 V 0.474179 1.859634 55 V 0.569638 1.890875 56 V 0.569644 1.890869 57 V 0.576974 1.779446 58 V 0.576985 1.779463 59 V 0.577006 1.779460 60 V 0.685478 2.264621 61 V 0.685483 2.264641 62 V 0.685488 2.264715 63 V 0.697326 2.477574 64 V 0.697331 2.477560 65 V 0.697335 2.477562 66 V 0.711095 2.552284 67 V 0.716357 2.658345 68 V 0.716367 2.658310 69 V 0.716370 2.658310 70 V 0.741098 2.422282 71 V 0.741102 2.422286 72 V 0.816186 2.753260 73 V 0.816193 2.753277 74 V 0.816199 2.753271 75 V 1.095699 2.254599 76 V 1.095710 2.254628 77 V 1.095738 2.254646 78 V 1.228230 2.454553 79 V 1.228231 2.454553 80 V 1.228232 2.454552 81 V 1.238413 2.314811 82 V 1.307234 2.554037 83 V 1.307236 2.554039 84 V 1.505743 2.729326 85 V 1.505753 2.729348 86 V 1.505792 2.729380 87 V 1.751218 3.728061 88 V 1.852383 2.841612 89 V 1.852388 2.841623 90 V 1.852392 2.841624 91 V 1.853369 2.835689 92 V 1.874545 3.113604 93 V 1.874550 3.113604 94 V 1.880229 3.197466 95 V 1.880232 3.197460 96 V 1.880240 3.197476 97 V 1.932823 3.277539 98 V 1.932828 3.277541 99 V 1.932832 3.277552 100 V 1.965464 3.591859 101 V 1.965469 3.591886 102 V 1.965476 3.591884 103 V 2.146672 3.208290 104 V 2.146681 3.208304 105 V 2.146686 3.208315 106 V 2.190951 3.327775 107 V 2.190959 3.327791 108 V 2.190962 3.327790 109 V 2.193928 3.379116 110 V 2.193936 3.379126 111 V 2.420016 3.507604 112 V 2.475417 3.540931 113 V 2.475441 3.540960 114 V 2.475453 3.540972 115 V 2.611334 3.783943 116 V 2.611337 3.783948 117 V 2.653644 3.780609 118 V 2.653646 3.780613 119 V 2.653652 3.780617 120 V 2.673915 3.825468 121 V 2.673923 3.825477 122 V 2.673926 3.825480 123 V 2.958279 5.190739 124 V 3.006479 4.925744 125 V 3.006488 4.925753 126 V 3.006496 4.925763 127 V 3.224646 5.073242 128 V 3.224648 5.073247 129 V 3.224656 5.073258 130 V 3.243422 5.076189 131 V 3.243428 5.076200 132 V 3.251654 5.055234 133 V 3.251660 5.055242 134 V 3.251665 5.055242 135 V 3.349738 10.517473 136 V 4.262488 9.986820 137 V 4.273455 10.005368 138 V 4.273457 10.005368 139 V 4.273472 10.005380 Total kinetic energy from orbitals= 4.978552839626D+02 Exact polarizability: 60.512 0.001 60.511 0.000 -0.001 60.510 Approx polarizability: 83.276 0.000 83.274 -0.001 0.000 83.274 ******************************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: frequency Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25521 2 C 1 S Val( 2S) 1.20596 -0.52899 3 C 1 S Ryd( 3S) 0.00141 1.00842 4 C 1 S Ryd( 4S) 0.00001 4.10828 5 C 1 px Val( 2p) 1.29468 -0.31187 6 C 1 px Ryd( 3p) 0.00125 0.49480 7 C 1 py Val( 2p) 1.25193 -0.32952 8 C 1 py Ryd( 3p) 0.00196 0.47872 9 C 1 pz Val( 2p) 1.29964 -0.30982 10 C 1 pz Ryd( 3p) 0.00117 0.49666 11 C 1 dxy Ryd( 3d) 0.00078 2.02060 12 C 1 dxz Ryd( 3d) 0.00072 2.22003 13 C 1 dyz Ryd( 3d) 0.00085 2.21517 14 C 1 dx2y2 Ryd( 3d) 0.00036 1.93501 15 C 1 dz2 Ryd( 3d) 0.00029 1.83681 16 H 2 S Val( 1S) 0.70110 -0.07624 17 H 2 S Ryd( 2S) 0.00056 0.49630 18 H 2 px Ryd( 2p) 0.00027 2.62854 19 H 2 py Ryd( 2p) 0.00010 2.18230 20 H 2 pz Ryd( 2p) 0.00012 2.28510 21 H 3 S Val( 1S) 0.70110 -0.07622 22 H 3 S Ryd( 2S) 0.00056 0.49629 23 H 3 px Ryd( 2p) 0.00008 2.17534 24 H 3 py Ryd( 2p) 0.00022 2.43963 25 H 3 pz Ryd( 2p) 0.00018 2.48102 26 H 4 S Val( 1S) 0.70111 -0.07622 27 H 4 S Ryd( 2S) 0.00056 0.49629 28 H 4 px Ryd( 2p) 0.00015 2.38042 29 H 4 py Ryd( 2p) 0.00014 2.26263 30 H 4 pz Ryd( 2p) 0.00019 2.45296 31 C 5 S Cor( 1S) 1.99942 -10.25523 32 C 5 S Val( 2S) 1.20597 -0.52900 33 C 5 S Ryd( 3S) 0.00141 1.00841 34 C 5 S Ryd( 4S) 0.00001 4.10826 35 C 5 px Val( 2p) 1.27857 -0.31853 36 C 5 px Ryd( 3p) 0.00152 0.48873 37 C 5 py Val( 2p) 1.29766 -0.31065 38 C 5 py Ryd( 3p) 0.00120 0.49590 39 C 5 pz Val( 2p) 1.27003 -0.32205 40 C 5 pz Ryd( 3p) 0.00166 0.48552 41 C 5 dxy Ryd( 3d) 0.00068 2.08326 42 C 5 dxz Ryd( 3d) 0.00098 2.10529 43 C 5 dyz Ryd( 3d) 0.00084 2.24015 44 C 5 dx2y2 Ryd( 3d) 0.00035 1.97808 45 C 5 dz2 Ryd( 3d) 0.00016 1.82078 46 H 6 S Val( 1S) 0.70109 -0.07623 47 H 6 S Ryd( 2S) 0.00056 0.49629 48 H 6 px Ryd( 2p) 0.00028 2.62769 49 H 6 py Ryd( 2p) 0.00009 2.20421 50 H 6 pz Ryd( 2p) 0.00012 2.26404 51 H 7 S Val( 1S) 0.70109 -0.07622 52 H 7 S Ryd( 2S) 0.00056 0.49628 53 H 7 px Ryd( 2p) 0.00011 2.27147 54 H 7 py Ryd( 2p) 0.00024 2.57203 55 H 7 pz Ryd( 2p) 0.00013 2.25244 56 H 8 S Val( 1S) 0.70110 -0.07622 57 H 8 S Ryd( 2S) 0.00056 0.49629 58 H 8 px Ryd( 2p) 0.00009 2.17214 59 H 8 py Ryd( 2p) 0.00017 2.42890 60 H 8 pz Ryd( 2p) 0.00023 2.49496 61 C 9 S Cor( 1S) 1.99942 -10.25522 62 C 9 S Val( 2S) 1.20596 -0.52899 63 C 9 S Ryd( 3S) 0.00141 1.00840 64 C 9 S Ryd( 4S) 0.00001 4.10828 65 C 9 px Val( 2p) 1.24331 -0.33308 66 C 9 px Ryd( 3p) 0.00211 0.47547 67 C 9 py Val( 2p) 1.30754 -0.30657 68 C 9 py Ryd( 3p) 0.00104 0.49961 69 C 9 pz Val( 2p) 1.29541 -0.31158 70 C 9 pz Ryd( 3p) 0.00124 0.49505 71 C 9 dxy Ryd( 3d) 0.00058 2.06559 72 C 9 dxz Ryd( 3d) 0.00089 2.10930 73 C 9 dyz Ryd( 3d) 0.00076 2.30729 74 C 9 dx2y2 Ryd( 3d) 0.00054 1.90658 75 C 9 dz2 Ryd( 3d) 0.00025 1.83885 76 H 10 S Val( 1S) 0.70110 -0.07621 77 H 10 S Ryd( 2S) 0.00056 0.49628 78 H 10 px Ryd( 2p) 0.00016 2.28105 79 H 10 py Ryd( 2p) 0.00021 2.55831 80 H 10 pz Ryd( 2p) 0.00011 2.25665 81 H 11 S Val( 1S) 0.70110 -0.07623 82 H 11 S Ryd( 2S) 0.00056 0.49629 83 H 11 px Ryd( 2p) 0.00020 2.38919 84 H 11 py Ryd( 2p) 0.00011 2.27105 85 H 11 pz Ryd( 2p) 0.00017 2.43573 86 H 12 S Val( 1S) 0.70109 -0.07623 87 H 12 S Ryd( 2S) 0.00056 0.49629 88 H 12 px Ryd( 2p) 0.00009 2.15387 89 H 12 py Ryd( 2p) 0.00018 2.44505 90 H 12 pz Ryd( 2p) 0.00021 2.49701 91 C 13 S Cor( 1S) 1.99942 -10.25523 92 C 13 S Val( 2S) 1.20596 -0.52900 93 C 13 S Ryd( 3S) 0.00141 1.00839 94 C 13 S Ryd( 4S) 0.00001 4.10826 95 C 13 px Val( 2p) 1.31177 -0.30483 96 C 13 px Ryd( 3p) 0.00097 0.50118 97 C 13 py Val( 2p) 1.27123 -0.32156 98 C 13 py Ryd( 3p) 0.00164 0.48597 99 C 13 pz Val( 2p) 1.26327 -0.32485 100 C 13 pz Ryd( 3p) 0.00177 0.48296 101 C 13 dxy Ryd( 3d) 0.00055 2.11681 102 C 13 dxz Ryd( 3d) 0.00063 2.21037 103 C 13 dyz Ryd( 3d) 0.00118 2.12815 104 C 13 dx2y2 Ryd( 3d) 0.00047 1.96529 105 C 13 dz2 Ryd( 3d) 0.00018 1.80695 106 H 14 S Val( 1S) 0.70110 -0.07622 107 H 14 S Ryd( 2S) 0.00056 0.49628 108 H 14 px Ryd( 2p) 0.00023 2.61675 109 H 14 py Ryd( 2p) 0.00010 2.19960 110 H 14 pz Ryd( 2p) 0.00014 2.27966 111 H 15 S Val( 1S) 0.70109 -0.07623 112 H 15 S Ryd( 2S) 0.00056 0.49629 113 H 15 px Ryd( 2p) 0.00016 2.39633 114 H 15 py Ryd( 2p) 0.00011 2.25030 115 H 15 pz Ryd( 2p) 0.00022 2.44927 116 H 16 S Val( 1S) 0.70110 -0.07623 117 H 16 S Ryd( 2S) 0.00056 0.49629 118 H 16 px Ryd( 2p) 0.00011 2.29096 119 H 16 py Ryd( 2p) 0.00026 2.56990 120 H 16 pz Ryd( 2p) 0.00011 2.23509 121 P 17 S Cor( 1S) 2.00000 -76.49136 122 P 17 S Cor( 2S) 1.99865 -7.46669 123 P 17 S Val( 3S) 1.03654 -0.56867 124 P 17 S Ryd( 4S) 0.00204 0.50100 125 P 17 S Ryd( 5S) 0.00000 3.25270 126 P 17 px Cor( 2p) 1.99983 -4.96019 127 P 17 px Val( 3p) 0.75036 -0.24733 128 P 17 px Ryd( 4p) 0.00056 0.22888 129 P 17 py Cor( 2p) 1.99983 -4.96019 130 P 17 py Val( 3p) 0.75038 -0.24734 131 P 17 py Ryd( 4p) 0.00056 0.22886 132 P 17 pz Cor( 2p) 1.99983 -4.96019 133 P 17 pz Val( 3p) 0.75037 -0.24734 134 P 17 pz Ryd( 4p) 0.00056 0.22888 135 P 17 dxy Ryd( 3d) 0.00897 0.79984 136 P 17 dxz Ryd( 3d) 0.01023 0.84184 137 P 17 dyz Ryd( 3d) 0.01110 0.87058 138 P 17 dx2y2 Ryd( 3d) 0.00719 0.74108 139 P 17 dz2 Ryd( 3d) 0.00549 0.68470 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -1.06045 1.99942 5.05220 0.00882 7.06045 H 2 0.29786 0.00000 0.70110 0.00104 0.70214 H 3 0.29786 0.00000 0.70110 0.00104 0.70214 H 4 0.29785 0.00000 0.70111 0.00104 0.70215 C 5 -1.06047 1.99942 5.05223 0.00882 7.06047 H 6 0.29786 0.00000 0.70109 0.00104 0.70214 H 7 0.29787 0.00000 0.70109 0.00104 0.70213 H 8 0.29786 0.00000 0.70110 0.00104 0.70214 C 9 -1.06047 1.99942 5.05223 0.00882 7.06047 H 10 0.29786 0.00000 0.70110 0.00104 0.70214 H 11 0.29786 0.00000 0.70110 0.00104 0.70214 H 12 0.29786 0.00000 0.70109 0.00104 0.70214 C 13 -1.06047 1.99942 5.05223 0.00882 7.06047 H 14 0.29786 0.00000 0.70110 0.00104 0.70214 H 15 0.29787 0.00000 0.70109 0.00104 0.70213 H 16 0.29786 0.00000 0.70110 0.00104 0.70214 P 17 1.66753 9.99813 3.28764 0.04670 13.33247 ======================================================================= * Total * 1.00000 17.99581 31.90968 0.09451 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90968 ( 99.7178% of 32) Natural Minimal Basis 49.90549 ( 99.8110% of 50) Natural Rydberg Basis 0.09451 ( 0.1890% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72315 0.27685 9 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 -------------------------------------------------------- Core 17.99580 ( 99.977% of 18) Valence Lewis 31.72736 ( 99.148% of 32) ================== ============================ Total Lewis 49.72315 ( 99.446% of 50) ----------------------------------------------------- Valence non-Lewis 0.22652 ( 0.453% of 50) Rydberg non-Lewis 0.05033 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27685 ( 0.554% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98384) BD ( 1) C 1 - H 2 ( 64.79%) 0.8049* C 1 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.7238 0.0085 -0.2648 0.0185 0.3954 0.0082 -0.0128 0.0121 -0.0061 0.0066 -0.0061 ( 35.21%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0188 0.0037 -0.0108 2. (1.98384) BD ( 1) C 1 - H 3 ( 64.79%) 0.8049* C 1 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.2027 0.0099 0.5723 0.0162 -0.6178 0.0110 0.0041 -0.0042 -0.0156 -0.0055 0.0110 ( 35.21%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0064 -0.0163 0.0134 3. (1.98384) BD ( 1) C 1 - H 4 ( 64.79%) 0.8049* C 1 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5233 0.0119 0.3754 0.0168 0.5793 0.0077 -0.0070 -0.0162 0.0078 0.0075 0.0012 ( 35.21%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0109 -0.0116 -0.0152 4. (1.98031) BD ( 1) C 1 - P 17 ( 59.58%) 0.7719* C 1 s( 25.26%)p 2.96( 74.66%)d 0.00( 0.08%) 0.0002 0.5023 0.0171 -0.0020 -0.4006 0.0073 -0.6784 0.0124 -0.3545 0.0065 0.0183 0.0096 0.0162 -0.0101 -0.0072 ( 40.42%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.3992 -0.0006 0.0000 0.6762 -0.0010 0.0000 0.3534 -0.0005 0.0582 0.0304 0.0515 -0.0321 -0.0228 5. (1.98384) BD ( 1) C 5 - H 6 ( 64.79%) 0.8049* C 5 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.7240 0.0117 -0.2662 -0.0091 0.3942 -0.0162 -0.0074 0.0160 -0.0045 0.0099 0.0015 ( 35.21%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0193 0.0078 -0.0071 6. (1.98384) BD ( 1) C 5 - H 7 ( 64.79%) 0.8049* C 5 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4005 0.0148 -0.6806 -0.0079 -0.3560 -0.0142 0.0158 0.0055 0.0090 -0.0031 -0.0076 ( 35.21%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0075 0.0177 0.0107 7. (1.98384) BD ( 1) C 5 - H 8 ( 64.79%) 0.8049* C 5 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.2029 0.0131 0.5706 -0.0114 -0.6194 -0.0134 0.0029 -0.0041 -0.0170 -0.0107 0.0018 ( 35.21%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0069 -0.0122 0.0170 8. (1.98031) BD ( 1) C 5 - P 17 ( 59.58%) 0.7719* C 5 s( 25.26%)p 2.96( 74.66%)d 0.00( 0.08%) 0.0002 0.5023 0.0171 -0.0020 -0.5229 0.0096 0.3737 -0.0069 0.5773 -0.0106 -0.0132 -0.0203 0.0145 0.0045 0.0049 ( 40.42%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.5211 -0.0008 0.0000 -0.3725 0.0005 0.0000 -0.5755 0.0008 -0.0419 -0.0647 0.0462 0.0143 0.0157 9. (1.98384) BD ( 1) C 9 - H 10 ( 64.79%) 0.8049* C 9 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4024 -0.0178 -0.6795 0.0088 -0.3560 -0.0094 0.0098 0.0052 0.0108 -0.0117 -0.0073 ( 35.21%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0124 0.0152 0.0100 10. (1.98384) BD ( 1) C 9 - H 11 ( 64.79%) 0.8049* C 9 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5251 -0.0175 0.3748 0.0059 0.5781 -0.0119 -0.0076 -0.0127 0.0111 0.0021 0.0091 ( 35.21%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0153 -0.0100 -0.0123 11. (1.98384) BD ( 1) C 9 - H 12 ( 64.79%) 0.8049* C 9 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.2011 -0.0195 0.5717 0.0054 -0.6189 -0.0086 0.0089 -0.0089 -0.0159 -0.0034 0.0029 ( 35.21%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0020 -0.0147 0.0163 12. (1.98031) BD ( 1) C 9 - P 17 ( 59.58%) 0.7719* C 9 s( 25.26%)p 2.96( 74.66%)d 0.00( 0.08%) 0.0002 0.5023 0.0171 -0.0020 0.7215 -0.0132 -0.2652 0.0049 0.3942 -0.0072 -0.0129 0.0192 -0.0070 0.0152 -0.0055 ( 40.42%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.7191 0.0010 0.0000 0.2644 -0.0004 0.0000 -0.3929 0.0006 -0.0410 0.0609 -0.0224 0.0482 -0.0173 13. (1.98384) BD ( 1) C 13 - H 14 ( 64.79%) 0.8049* C 13 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 0.7228 -0.0073 -0.2669 -0.0142 0.3958 0.0151 -0.0061 0.0111 -0.0038 0.0145 -0.0066 ( 35.21%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0165 0.0086 -0.0118 14. (1.98384) BD ( 1) C 13 - H 15 ( 64.79%) 0.8049* C 13 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.5241 -0.0039 0.3737 -0.0160 0.5797 0.0146 -0.0123 -0.0127 0.0108 -0.0004 -0.0002 ( 35.21%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0133 -0.0067 -0.0162 15. (1.98384) BD ( 1) C 13 - H 16 ( 64.79%) 0.8049* C 13 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4987 -0.0070 0.0005 -0.4019 -0.0042 -0.6807 -0.0131 -0.3543 0.0171 0.0118 0.0089 0.0133 -0.0059 0.0002 ( 35.21%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0104 0.0185 0.0060 16. (1.98032) BD ( 1) C 13 - P 17 ( 59.58%) 0.7719* C 13 s( 25.26%)p 2.96( 74.66%)d 0.00( 0.08%) 0.0002 0.5023 0.0171 -0.0020 0.2018 -0.0037 0.5700 -0.0104 -0.6170 0.0113 0.0078 -0.0084 -0.0237 -0.0096 0.0077 ( 40.42%) 0.6358* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.2012 0.0003 0.0000 -0.5681 0.0008 0.0000 0.6150 -0.0009 0.0247 -0.0267 -0.0754 -0.0304 0.0245 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99942) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.78%) 0.0000 -0.0232 0.7796 0.0564 0.0085 0.2769 0.0144 0.4724 0.0075 0.2459 0.1052 0.0553 0.0930 -0.0576 -0.0412 27. (0.00095) RY*( 2) C 1 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 0.0000 0.0015 0.0001 0.0061 0.8177 -0.0037 -0.4974 0.0002 0.0306 -0.0626 -0.1907 0.0823 -0.1865 0.0331 28. (0.00095) RY*( 3) C 1 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 0.0000 0.0004 0.0000 -0.0017 -0.2280 -0.0024 -0.3212 0.0065 0.8729 0.1343 -0.0628 -0.2110 -0.0901 -0.0910 29. (0.00016) RY*( 4) C 1 s( 23.38%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4802 0.0478 0.0132 -0.3487 0.0223 -0.5905 0.0117 -0.3087 0.2819 0.1473 0.2495 -0.1555 -0.1106 30. (0.00001) RY*( 5) C 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 31. (0.00001) RY*( 6) C 1 s( 7.01%)p 0.77( 5.38%)d12.50( 87.61%) 32. (0.00001) RY*( 7) C 1 s( 1.63%)p 2.99( 4.87%)d57.38( 93.51%) 33. (0.00001) RY*( 8) C 1 s( 4.67%)p 1.60( 7.47%)d18.82( 87.86%) 34. (0.00001) RY*( 9) C 1 s( 1.61%)p 3.10( 5.01%)d57.88( 93.38%) 35. (0.00001) RY*(10) C 1 s( 0.75%)p 1.66( 1.25%)d99.99( 98.00%) 36. (0.00059) RY*( 1) H 2 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0575 -0.1987 -0.0676 37. (0.00007) RY*( 2) H 2 s( 4.56%)p20.94( 95.44%) 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00059) RY*( 1) H 3 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0929 -0.1418 -0.1365 41. (0.00007) RY*( 2) H 3 s( 4.56%)p20.93( 95.44%) 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 44. (0.00059) RY*( 1) H 4 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1423 -0.1552 -0.0550 45. (0.00007) RY*( 2) H 4 s( 4.56%)p20.94( 95.44%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.78%) 0.0000 -0.0233 0.7796 0.0564 0.0111 0.3630 -0.0080 -0.2592 -0.0123 -0.4017 -0.0757 -0.1167 0.0835 0.0259 0.0281 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0003 0.0000 -0.0032 -0.4345 -0.0062 -0.8401 0.0011 0.1498 0.0218 -0.1234 -0.2163 0.1201 0.0777 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0006 0.0000 0.0047 0.6265 -0.0015 -0.1999 0.0052 0.6961 0.1641 -0.0701 0.0376 -0.1439 0.1702 51. (0.00016) RY*( 4) C 5 s( 23.38%)p 2.42( 56.63%)d 0.85( 19.99%) 0.0000 0.0306 0.4802 0.0478 0.0172 -0.4552 -0.0123 0.3253 -0.0190 0.5025 -0.2027 -0.3132 0.2239 0.0693 0.0759 52. (0.00001) RY*( 5) C 5 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 53. (0.00001) RY*( 6) C 5 s( 3.66%)p 1.24( 4.52%)d25.12( 91.82%) 54. (0.00002) RY*( 7) C 5 s( 7.89%)p 0.73( 5.74%)d10.95( 86.37%) 55. (0.00001) RY*( 8) C 5 s( 3.44%)p 1.92( 6.61%)d26.12( 89.95%) 56. (0.00001) RY*( 9) C 5 s( 0.28%)p12.75( 3.60%)d99.99( 96.12%) 57. (0.00001) RY*(10) C 5 s( 0.41%)p 8.58( 3.52%)d99.99( 96.07%) 58. (0.00059) RY*( 1) H 6 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.0901 0.0814 0.1806 59. (0.00007) RY*( 2) H 6 s( 4.56%)p20.94( 95.44%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.1665 0.0532 0.1296 63. (0.00007) RY*( 2) H 7 s( 4.56%)p20.94( 95.44%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 66. (0.00059) RY*( 1) H 8 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 -0.1255 0.1383 0.1116 67. (0.00007) RY*( 2) H 8 s( 4.56%)p20.95( 95.44%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.16%)p 0.59( 36.07%)d 0.05( 2.78%) 0.0000 -0.0233 0.7796 0.0564 -0.0153 -0.5012 0.0056 0.1845 -0.0084 -0.2739 -0.0740 0.1100 -0.0404 0.0871 -0.0313 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 0.0000 0.0002 0.0000 -0.0023 -0.3083 -0.0067 -0.9055 -0.0003 -0.0453 -0.1778 -0.1067 -0.1766 -0.0829 0.0429 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.71%)d 0.09( 8.29%) 0.0000 0.0000 0.0000 0.0000 -0.0032 -0.4271 0.0008 0.1028 0.0063 0.8509 0.1226 0.1529 -0.1357 -0.1092 0.1190 73. (0.00016) RY*( 4) C 9 s( 23.38%)p 2.42( 56.63%)d 0.85( 19.99%) 0.0000 0.0306 0.4802 0.0478 -0.0238 0.6280 0.0087 -0.2309 -0.0130 0.3431 -0.1986 0.2951 -0.1085 0.2336 -0.0839 74. (0.00003) RY*( 5) C 9 s( 28.38%)p 0.21( 5.98%)d 2.31( 65.64%) 75. (0.00001) RY*( 6) C 9 s( 0.12%)p56.76( 6.68%)d99.99( 93.21%) 76. (0.00000) RY*( 7) C 9 s( 80.00%)p 0.02( 1.33%)d 0.23( 18.67%) 77. (0.00001) RY*( 8) C 9 s( 1.57%)p 3.03( 4.75%)d59.80( 93.68%) 78. (0.00001) RY*( 9) C 9 s( 5.04%)p 0.72( 3.65%)d18.11( 91.31%) 79. (0.00001) RY*(10) C 9 s( 0.48%)p 3.33( 1.61%)d99.99( 97.91%) 80. (0.00059) RY*( 1) H 10 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1649 -0.1169 0.0808 81. (0.00007) RY*( 2) H 10 s( 4.56%)p20.93( 95.44%) 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 84. (0.00059) RY*( 1) H 11 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1565 -0.0452 0.1443 85. (0.00007) RY*( 2) H 11 s( 4.56%)p20.94( 95.44%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.27%)p 0.05( 4.73%) -0.0018 0.9760 0.2059 -0.0318 0.0629 89. (0.00007) RY*( 2) H 12 s( 4.56%)p20.94( 95.44%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.15%)p 0.59( 36.07%)d 0.05( 2.78%) 0.0000 -0.0233 0.7796 0.0564 -0.0043 -0.1402 -0.0121 -0.3985 0.0131 0.4265 0.0441 -0.0486 -0.1361 -0.0545 0.0448 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 0.0000 0.0000 0.0000 0.0069 0.9310 -0.0010 -0.1409 0.0013 0.1744 0.1551 -0.2098 0.1201 -0.0045 -0.0211 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.70%)d 0.09( 8.30%) 0.0000 -0.0001 0.0027 0.0002 -0.0001 -0.0148 0.0052 0.7043 0.0049 0.6486 0.1311 0.1164 -0.0035 -0.1366 -0.1832 95. (0.00016) RY*( 4) C 13 s( 23.38%)p 2.42( 56.63%)d 0.85( 19.98%) 0.0000 0.0306 0.4802 0.0478 -0.0066 0.1757 -0.0188 0.4961 0.0203 -0.5372 0.1194 -0.1292 -0.3649 -0.1474 0.1185 96. (0.00003) RY*( 5) C 13 s( 28.38%)p 0.21( 5.97%)d 2.31( 65.65%) 97. (0.00001) RY*( 6) C 13 s( 1.35%)p 3.57( 4.82%)d69.61( 93.83%) 98. (0.00001) RY*( 7) C 13 s( 1.33%)p 4.73( 6.30%)d69.27( 92.36%) 99. (0.00000) RY*( 8) C 13 s( 81.25%)p 0.02( 1.56%)d 0.21( 17.19%) 100. (0.00000) RY*( 9) C 13 s( 2.14%)p 0.85( 1.81%)d44.88( 96.05%) 101. (0.00001) RY*(10) C 13 s( 1.13%)p 3.10( 3.52%)d84.10( 95.35%) 102. (0.00059) RY*( 1) H 14 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1029 0.1338 -0.1374 103. (0.00007) RY*( 2) H 14 s( 4.56%)p20.92( 95.44%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0181 0.1772 -0.1249 107. (0.00007) RY*( 2) H 15 s( 4.56%)p20.94( 95.44%) 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 15 s( 0.23%)p99.99( 99.77%) 110. (0.00059) RY*( 1) H 16 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0264 0.1056 -0.1885 111. (0.00007) RY*( 2) H 16 s( 4.56%)p20.93( 95.44%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00546) RY*( 1) P 17 s( 0.00%)p 1.00( 2.61%)d37.33( 97.39%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0409 -0.0470 0.0000 -0.0219 -0.0250 0.0000 -0.0953 -0.1096 0.7868 -0.0062 -0.0068 -0.5954 -0.0128 115. (0.00546) RY*( 2) P 17 s( 0.00%)p 1.00( 2.61%)d37.36( 97.39%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0596 -0.0686 0.0000 0.0875 0.1004 0.0000 0.0055 0.0065 -0.1323 -0.9013 0.0013 -0.1726 0.3382 116. (0.00546) RY*( 3) P 17 s( 0.00%)p 1.00( 2.61%)d37.34( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0775 -0.0890 0.0000 -0.0557 -0.0641 0.0000 0.0461 0.0530 0.0168 -0.0675 0.9697 0.0155 -0.1691 117. (0.00449) RY*( 4) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.5853 -0.2316 -0.0373 0.7761 0.0081 118. (0.00449) RY*( 5) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0589 0.3281 0.1820 0.0525 0.9236 119. (0.00204) RY*( 6) P 17 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 120. (0.00048) RY*( 7) P 17 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 0.0000 0.0026 0.0000 0.0000 0.0031 0.0000 -0.0116 0.9925 0.0871 0.0089 -0.0522 -0.0657 0.0052 121. (0.00048) RY*( 8) P 17 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 0.9925 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0026 0.0295 -0.0687 0.0870 -0.0386 0.0076 122. (0.00048) RY*( 9) P 17 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 0.0000 -0.0001 0.0000 -0.0116 0.9926 0.0000 0.0000 -0.0031 0.0340 0.0868 0.0626 0.0037 -0.0454 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00440) BD*( 1) C 1 - H 2 ( 35.21%) 0.5934* C 1 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.7238 -0.0085 0.2648 -0.0185 -0.3954 -0.0082 0.0128 -0.0121 0.0061 -0.0066 0.0061 ( 64.79%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0188 -0.0037 0.0108 125. (0.00440) BD*( 1) C 1 - H 3 ( 35.21%) 0.5934* C 1 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.2027 -0.0099 -0.5723 -0.0162 0.6178 -0.0110 -0.0041 0.0042 0.0156 0.0055 -0.0110 ( 64.79%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0064 0.0163 -0.0134 126. (0.00440) BD*( 1) C 1 - H 4 ( 35.21%) 0.5934* C 1 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5233 -0.0119 -0.3754 -0.0168 -0.5793 -0.0077 0.0070 0.0162 -0.0078 -0.0075 -0.0012 ( 64.79%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0109 0.0116 0.0152 127. (0.04344) BD*( 1) C 1 - P 17 ( 40.42%) 0.6358* C 1 s( 25.26%)p 2.96( 74.66%)d 0.00( 0.08%) -0.0002 -0.5023 -0.0171 0.0020 0.4006 -0.0073 0.6784 -0.0124 0.3545 -0.0065 -0.0183 -0.0096 -0.0162 0.0101 0.0072 ( 59.58%) -0.7719* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.3992 0.0006 0.0000 -0.6762 0.0010 0.0000 -0.3534 0.0005 -0.0582 -0.0304 -0.0515 0.0321 0.0228 128. (0.00440) BD*( 1) C 5 - H 6 ( 35.21%) 0.5934* C 5 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.7240 -0.0117 0.2662 0.0091 -0.3942 0.0162 0.0074 -0.0160 0.0045 -0.0099 -0.0015 ( 64.79%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0193 -0.0078 0.0071 129. (0.00440) BD*( 1) C 5 - H 7 ( 35.21%) 0.5934* C 5 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4005 -0.0148 0.6806 0.0079 0.3560 0.0142 -0.0158 -0.0055 -0.0090 0.0031 0.0076 ( 64.79%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0075 -0.0177 -0.0107 130. (0.00440) BD*( 1) C 5 - H 8 ( 35.21%) 0.5934* C 5 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.2029 -0.0131 -0.5706 0.0114 0.6194 0.0134 -0.0029 0.0041 0.0170 0.0107 -0.0018 ( 64.79%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0069 0.0122 -0.0170 131. (0.04344) BD*( 1) C 5 - P 17 ( 40.42%) 0.6358* C 5 s( 25.26%)p 2.96( 74.66%)d 0.00( 0.08%) -0.0002 -0.5023 -0.0171 0.0020 0.5229 -0.0096 -0.3737 0.0069 -0.5773 0.0106 0.0132 0.0203 -0.0145 -0.0045 -0.0049 ( 59.58%) -0.7719* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.5211 0.0008 0.0000 0.3725 -0.0005 0.0000 0.5755 -0.0008 0.0419 0.0647 -0.0462 -0.0143 -0.0157 132. (0.00440) BD*( 1) C 9 - H 10 ( 35.21%) 0.5934* C 9 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4024 0.0178 0.6795 -0.0088 0.3560 0.0094 -0.0098 -0.0052 -0.0108 0.0117 0.0073 ( 64.79%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0124 -0.0152 -0.0100 133. (0.00440) BD*( 1) C 9 - H 11 ( 35.21%) 0.5934* C 9 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5251 0.0175 -0.3748 -0.0059 -0.5781 0.0119 0.0076 0.0127 -0.0111 -0.0021 -0.0091 ( 64.79%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0153 0.0100 0.0123 134. (0.00440) BD*( 1) C 9 - H 12 ( 35.21%) 0.5934* C 9 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.2011 0.0195 -0.5717 -0.0054 0.6189 0.0086 -0.0089 0.0089 0.0159 0.0034 -0.0029 ( 64.79%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0020 0.0147 -0.0163 135. (0.04344) BD*( 1) C 9 - P 17 ( 40.42%) 0.6358* C 9 s( 25.26%)p 2.96( 74.66%)d 0.00( 0.08%) -0.0002 -0.5023 -0.0171 0.0020 -0.7215 0.0132 0.2652 -0.0049 -0.3942 0.0072 0.0129 -0.0192 0.0070 -0.0152 0.0055 ( 59.58%) -0.7719* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.7191 -0.0010 0.0000 -0.2644 0.0004 0.0000 0.3929 -0.0006 0.0410 -0.0609 0.0224 -0.0482 0.0173 136. (0.00440) BD*( 1) C 13 - H 14 ( 35.21%) 0.5934* C 13 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 -0.7228 0.0073 0.2669 0.0142 -0.3958 -0.0151 0.0061 -0.0111 0.0038 -0.0145 0.0066 ( 64.79%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0165 -0.0086 0.0118 137. (0.00440) BD*( 1) C 13 - H 15 ( 35.21%) 0.5934* C 13 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.5241 0.0039 -0.3737 0.0160 -0.5797 -0.0146 0.0123 0.0127 -0.0108 0.0004 0.0002 ( 64.79%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0133 0.0067 0.0162 138. (0.00440) BD*( 1) C 13 - H 16 ( 35.21%) 0.5934* C 13 s( 24.87%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4987 0.0070 -0.0005 0.4019 0.0042 0.6807 0.0131 0.3543 -0.0171 -0.0118 -0.0089 -0.0133 0.0059 -0.0002 ( 64.79%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0104 -0.0185 -0.0060 139. (0.04344) BD*( 1) C 13 - P 17 ( 40.42%) 0.6358* C 13 s( 25.26%)p 2.96( 74.66%)d 0.00( 0.08%) -0.0002 -0.5023 -0.0171 0.0020 -0.2018 0.0037 -0.5700 0.0104 0.6170 -0.0113 -0.0078 0.0084 0.0237 0.0096 -0.0077 ( 59.58%) -0.7719* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.2012 -0.0003 0.0000 0.5681 -0.0008 0.0000 -0.6150 0.0009 -0.0247 0.0267 0.0754 0.0304 -0.0245 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - H 2 62.7 340.3 62.4 341.4 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 135.1 70.4 134.1 70.1 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 47.9 143.8 47.7 142.5 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 63.3 339.7 64.3 339.5 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 114.5 239.9 115.1 240.7 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 135.9 70.0 136.5 68.9 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 114.4 239.0 114.8 237.9 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 48.5 144.6 49.5 144.9 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 135.7 71.1 136.0 72.5 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 62.6 339.4 61.9 338.6 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 47.7 144.9 47.0 145.9 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 113.8 239.5 112.8 239.7 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.21 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /132. BD*( 1) C 9 - H 10 1.21 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 4. BD ( 1) C 1 - P 17 /138. BD*( 1) C 13 - H 16 1.21 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /126. BD*( 1) C 1 - H 4 1.21 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /133. BD*( 1) C 9 - H 11 1.21 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 8. BD ( 1) C 5 - P 17 /137. BD*( 1) C 13 - H 15 1.21 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /124. BD*( 1) C 1 - H 2 1.21 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /128. BD*( 1) C 5 - H 6 1.21 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 12. BD ( 1) C 9 - P 17 /136. BD*( 1) C 13 - H 14 1.21 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.58 0.82 0.032 13. BD ( 1) C 13 - H 14 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /125. BD*( 1) C 1 - H 3 1.21 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /130. BD*( 1) C 5 - H 8 1.21 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.58 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.21 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.58 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 17. CR ( 1) C 1 /122. RY*( 9) P 17 0.74 10.49 0.079 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.56 10.82 0.069 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.56 10.82 0.069 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.56 10.82 0.069 18. CR ( 1) C 5 /120. RY*( 7) P 17 0.54 10.49 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.56 10.82 0.069 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.56 10.82 0.069 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.56 10.82 0.069 19. CR ( 1) C 9 /121. RY*( 8) P 17 0.84 10.49 0.084 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.56 10.82 0.069 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.56 10.82 0.069 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.56 10.82 0.069 20. CR ( 1) C 13 /120. RY*( 7) P 17 0.61 10.49 0.072 20. CR ( 1) C 13 /122. RY*( 9) P 17 0.53 10.49 0.067 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.70 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.70 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98384 -0.69145 135(v) 2. BD ( 1) C 1 - H 3 1.98384 -0.69145 139(v) 3. BD ( 1) C 1 - H 4 1.98384 -0.69145 131(v) 4. BD ( 1) C 1 - P 17 1.98031 -0.78629 135(g),131(g),139(g),129(v) 132(v),138(v) 5. BD ( 1) C 5 - H 6 1.98384 -0.69145 135(v) 6. BD ( 1) C 5 - H 7 1.98384 -0.69145 127(v) 7. BD ( 1) C 5 - H 8 1.98384 -0.69145 139(v) 8. BD ( 1) C 5 - P 17 1.98031 -0.78629 127(g),135(g),139(g),137(v) 126(v),133(v) 9. BD ( 1) C 9 - H 10 1.98384 -0.69146 127(v) 10. BD ( 1) C 9 - H 11 1.98384 -0.69145 131(v) 11. BD ( 1) C 9 - H 12 1.98384 -0.69145 139(v) 12. BD ( 1) C 9 - P 17 1.98031 -0.78629 127(g),131(g),139(g),124(v) 128(v),136(v) 13. BD ( 1) C 13 - H 14 1.98384 -0.69146 135(v) 14. BD ( 1) C 13 - H 15 1.98384 -0.69145 131(v) 15. BD ( 1) C 13 - H 16 1.98384 -0.69145 127(v) 16. BD ( 1) C 13 - P 17 1.98032 -0.78629 135(g),127(g),131(g),134(v) 130(v),125(v) 17. CR ( 1) C 1 1.99942 -10.25520 122(v),36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25521 58(v),62(v),66(v),120(v) 19. CR ( 1) C 9 1.99942 -10.25521 121(v),80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25521 120(v),102(v),106(v),110(v) 122(v) 21. CR ( 1) P 17 2.00000 -76.49136 22. CR ( 2) P 17 1.99865 -7.46645 127(g),135(g),131(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96019 24. CR ( 4) P 17 1.99983 -4.96019 25. CR ( 5) P 17 1.99983 -4.96019 26. RY*( 1) C 1 0.00114 0.96576 27. RY*( 2) C 1 0.00095 0.65356 28. RY*( 3) C 1 0.00095 0.65355 29. RY*( 4) C 1 0.00016 0.83859 30. RY*( 5) C 1 0.00001 4.05542 31. RY*( 6) C 1 0.00001 1.86482 32. RY*( 7) C 1 0.00001 2.09810 33. RY*( 8) C 1 0.00001 2.02439 34. RY*( 9) C 1 0.00001 1.83087 35. RY*( 10) C 1 0.00001 1.81918 36. RY*( 1) H 2 0.00059 0.56844 37. RY*( 2) H 2 0.00007 2.06292 38. RY*( 3) H 2 0.00005 2.14042 39. RY*( 4) H 2 0.00000 2.81573 40. RY*( 1) H 3 0.00059 0.56846 41. RY*( 2) H 3 0.00007 2.06292 42. RY*( 3) H 3 0.00005 2.14043 43. RY*( 4) H 3 0.00000 2.81575 44. RY*( 1) H 4 0.00059 0.56843 45. RY*( 2) H 4 0.00007 2.06294 46. RY*( 3) H 4 0.00005 2.14043 47. RY*( 4) H 4 0.00000 2.81576 48. RY*( 1) C 5 0.00114 0.96574 49. RY*( 2) C 5 0.00094 0.65367 50. RY*( 3) C 5 0.00094 0.65363 51. RY*( 4) C 5 0.00016 0.83861 52. RY*( 5) C 5 0.00001 4.05538 53. RY*( 6) C 5 0.00001 1.96153 54. RY*( 7) C 5 0.00002 1.91719 55. RY*( 8) C 5 0.00001 2.07521 56. RY*( 9) C 5 0.00001 1.91155 57. RY*( 10) C 5 0.00001 1.77161 58. RY*( 1) H 6 0.00059 0.56841 59. RY*( 2) H 6 0.00007 2.06294 60. RY*( 3) H 6 0.00005 2.14042 61. RY*( 4) H 6 0.00000 2.81572 62. RY*( 1) H 7 0.00059 0.56840 63. RY*( 2) H 7 0.00007 2.06293 64. RY*( 3) H 7 0.00005 2.14042 65. RY*( 4) H 7 0.00000 2.81573 66. RY*( 1) H 8 0.00059 0.56839 67. RY*( 2) H 8 0.00007 2.06298 68. RY*( 3) H 8 0.00005 2.14042 69. RY*( 4) H 8 0.00000 2.81577 70. RY*( 1) C 9 0.00114 0.96573 71. RY*( 2) C 9 0.00094 0.65357 72. RY*( 3) C 9 0.00094 0.65360 73. RY*( 4) C 9 0.00016 0.83862 74. RY*( 5) C 9 0.00003 2.13136 75. RY*( 6) C 9 0.00001 1.98138 76. RY*( 7) C 9 0.00000 3.53853 77. RY*( 8) C 9 0.00001 2.21193 78. RY*( 9) C 9 0.00001 2.00055 79. RY*( 10) C 9 0.00001 1.82886 80. RY*( 1) H 10 0.00059 0.56845 81. RY*( 2) H 10 0.00007 2.06291 82. RY*( 3) H 10 0.00005 2.14043 83. RY*( 4) H 10 0.00000 2.81577 84. RY*( 1) H 11 0.00059 0.56843 85. RY*( 2) H 11 0.00007 2.06293 86. RY*( 3) H 11 0.00005 2.14042 87. RY*( 4) H 11 0.00000 2.81575 88. RY*( 1) H 12 0.00059 0.56841 89. RY*( 2) H 12 0.00007 2.06294 90. RY*( 3) H 12 0.00005 2.14042 91. RY*( 4) H 12 0.00000 2.81573 92. RY*( 1) C 13 0.00114 0.96571 93. RY*( 2) C 13 0.00094 0.65362 94. RY*( 3) C 13 0.00094 0.65366 95. RY*( 4) C 13 0.00016 0.83858 96. RY*( 5) C 13 0.00003 2.13142 97. RY*( 6) C 13 0.00001 2.03673 98. RY*( 7) C 13 0.00001 2.11810 99. RY*( 8) C 13 0.00000 3.58702 100. RY*( 9) C 13 0.00000 2.03279 101. RY*( 10) C 13 0.00001 1.78644 102. RY*( 1) H 14 0.00059 0.56845 103. RY*( 2) H 14 0.00007 2.06292 104. RY*( 3) H 14 0.00005 2.14042 105. RY*( 4) H 14 0.00000 2.81577 106. RY*( 1) H 15 0.00059 0.56842 107. RY*( 2) H 15 0.00007 2.06292 108. RY*( 3) H 15 0.00005 2.14041 109. RY*( 4) H 15 0.00000 2.81571 110. RY*( 1) H 16 0.00059 0.56844 111. RY*( 2) H 16 0.00007 2.06293 112. RY*( 3) H 16 0.00005 2.14042 113. RY*( 4) H 16 0.00000 2.81572 114. RY*( 1) P 17 0.00546 0.85507 115. RY*( 2) P 17 0.00546 0.85507 116. RY*( 3) P 17 0.00546 0.85508 117. RY*( 4) P 17 0.00449 0.65138 118. RY*( 5) P 17 0.00449 0.65138 119. RY*( 6) P 17 0.00204 0.50074 120. RY*( 7) P 17 0.00048 0.22989 121. RY*( 8) P 17 0.00048 0.22988 122. RY*( 9) P 17 0.00048 0.22986 123. RY*( 10) P 17 0.00000 3.25270 124. BD*( 1) C 1 - H 2 0.00440 0.27759 125. BD*( 1) C 1 - H 3 0.00440 0.27761 126. BD*( 1) C 1 - H 4 0.00440 0.27762 127. BD*( 1) C 1 - P 17 0.04344 0.03250 128. BD*( 1) C 5 - H 6 0.00440 0.27759 129. BD*( 1) C 5 - H 7 0.00440 0.27760 130. BD*( 1) C 5 - H 8 0.00440 0.27761 131. BD*( 1) C 5 - P 17 0.04344 0.03249 132. BD*( 1) C 9 - H 10 0.00440 0.27762 133. BD*( 1) C 9 - H 11 0.00440 0.27760 134. BD*( 1) C 9 - H 12 0.00440 0.27760 135. BD*( 1) C 9 - P 17 0.04344 0.03250 136. BD*( 1) C 13 - H 14 0.00440 0.27762 137. BD*( 1) C 13 - H 15 0.00440 0.27758 138. BD*( 1) C 13 - H 16 0.00440 0.27759 139. BD*( 1) C 13 - P 17 0.04344 0.03249 ------------------------------- Total Lewis 49.72315 ( 99.4463%) Valence non-Lewis 0.22652 ( 0.4530%) Rydberg non-Lewis 0.05033 ( 0.1007%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 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 --- -22.4575 -13.2993 -0.0035 -0.0024 0.0009 22.5793 Low frequencies --- 154.7484 184.8269 191.1732 Diagonal vibrational polarizability: 3.5428708 3.5467010 3.5385839 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 -- 154.7385 184.8015 191.1162 Red. masses -- 1.0087 1.0257 1.0258 Frc consts -- 0.0142 0.0206 0.0221 IR Inten -- 0.0007 0.0005 0.0007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.02 2 1 0.17 0.04 -0.27 0.20 0.03 -0.32 -0.14 -0.06 0.26 3 1 -0.27 0.14 0.04 -0.32 0.17 0.07 0.26 -0.13 -0.01 4 1 0.13 -0.18 0.23 0.15 -0.24 0.29 -0.10 0.15 -0.18 5 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.02 6 1 -0.13 -0.27 0.06 0.18 0.37 -0.05 0.10 0.21 -0.08 7 1 -0.11 0.18 -0.22 0.17 -0.26 0.32 0.07 -0.12 0.14 8 1 0.25 0.09 0.17 -0.32 -0.14 -0.22 -0.20 -0.04 -0.13 9 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.01 0.01 10 1 -0.12 -0.04 0.21 -0.01 0.02 0.00 -0.19 -0.03 0.31 11 1 0.10 0.21 -0.05 0.02 0.04 -0.03 0.15 0.32 -0.05 12 1 0.02 -0.19 -0.17 0.03 0.00 -0.02 0.03 -0.25 -0.22 13 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.02 -0.01 14 1 -0.03 0.21 0.18 -0.03 0.00 0.01 -0.02 0.18 0.16 15 1 -0.22 -0.08 -0.15 -0.04 0.00 -0.02 -0.22 -0.11 -0.15 16 1 0.24 -0.12 -0.04 -0.01 0.00 -0.02 0.25 -0.13 -0.07 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 194.1591 220.2804 220.3392 Red. masses -- 1.0271 2.3304 2.3279 Frc consts -- 0.0228 0.0666 0.0666 IR Inten -- 0.0007 0.0004 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.14 -0.03 -0.10 0.07 -0.10 0.12 2 1 0.00 -0.01 0.01 0.14 -0.11 -0.15 0.03 -0.26 0.10 3 1 0.05 -0.03 -0.03 0.17 -0.12 -0.18 0.16 -0.03 0.22 4 1 0.02 0.03 -0.04 0.26 0.11 -0.09 0.11 -0.14 0.18 5 6 -0.02 -0.02 0.00 0.12 0.11 0.04 -0.06 0.11 -0.12 6 1 0.00 0.01 -0.01 0.12 0.21 0.12 0.01 0.09 -0.27 7 1 -0.02 -0.04 0.03 0.28 0.07 -0.05 -0.08 0.14 -0.17 8 1 -0.04 -0.04 -0.03 0.12 0.18 0.10 -0.18 0.20 -0.07 9 6 0.00 0.02 0.01 -0.10 -0.10 0.11 0.01 -0.13 -0.11 10 1 0.18 0.08 -0.32 -0.06 -0.16 0.18 0.16 -0.23 -0.11 11 1 -0.15 -0.32 0.09 -0.06 -0.18 0.20 -0.12 -0.18 -0.21 12 1 -0.03 0.31 0.27 -0.28 -0.07 0.08 0.00 -0.16 -0.13 13 6 0.00 0.00 0.01 -0.17 0.01 -0.05 -0.02 0.13 0.11 14 1 -0.03 0.32 0.29 -0.27 -0.10 0.06 -0.04 0.19 0.18 15 1 -0.33 -0.12 -0.22 -0.21 0.07 -0.12 -0.01 0.28 0.04 16 1 0.37 -0.19 -0.04 -0.21 0.08 -0.13 -0.05 0.08 0.26 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 267.2738 268.4699 270.6536 Red. masses -- 2.4643 2.4709 2.4751 Frc consts -- 0.1037 0.1049 0.1068 IR Inten -- 1.7527 1.7676 1.7658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.13 -0.06 0.13 -0.06 0.04 -0.06 -0.04 0.13 2 1 -0.04 -0.18 -0.08 0.08 -0.32 -0.03 -0.13 -0.10 0.21 3 1 0.01 -0.14 -0.05 0.27 -0.05 0.10 0.01 0.13 0.33 4 1 0.02 -0.09 -0.04 0.28 0.02 0.12 -0.20 -0.24 0.14 5 6 0.12 0.08 0.03 -0.02 -0.03 0.14 0.08 -0.12 -0.01 6 1 0.10 0.22 0.17 -0.10 -0.01 0.31 0.01 -0.12 0.12 7 1 0.36 0.03 -0.12 0.01 -0.08 0.20 0.05 -0.16 0.08 8 1 0.14 0.19 0.13 0.12 -0.16 0.08 0.19 -0.25 -0.08 9 6 -0.03 0.14 -0.01 -0.10 -0.04 -0.10 -0.10 -0.01 0.11 10 1 -0.21 0.29 -0.08 0.03 -0.13 -0.06 -0.15 -0.02 0.20 11 1 0.08 0.22 0.04 -0.20 -0.06 -0.17 0.05 -0.10 0.30 12 1 0.11 0.17 0.05 -0.13 -0.07 -0.14 -0.34 0.05 0.10 13 6 0.08 0.04 0.12 0.13 -0.03 -0.07 0.01 0.14 -0.04 14 1 0.18 0.21 0.05 0.25 0.05 -0.24 -0.02 0.17 0.02 15 1 0.16 0.13 0.14 0.16 -0.24 0.08 0.02 0.26 -0.11 16 1 0.08 -0.08 0.36 0.22 -0.06 -0.11 -0.02 0.10 0.07 17 15 -0.09 -0.08 -0.05 -0.08 0.10 -0.01 0.04 0.02 -0.12 10 11 12 A A A Frequencies -- 614.6149 754.3915 755.4862 Red. masses -- 3.9090 3.5695 3.5676 Frc consts -- 0.8700 1.1969 1.1997 IR Inten -- 0.0000 4.1605 4.2014 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.20 0.11 0.15 0.24 0.14 -0.03 -0.08 0.01 2 1 0.12 0.19 0.10 0.18 0.30 0.13 0.06 0.13 -0.02 3 1 0.11 0.20 0.10 0.12 0.20 0.09 -0.17 -0.24 -0.18 4 1 0.11 0.20 0.10 0.16 0.29 0.13 -0.01 0.06 -0.06 5 6 0.16 -0.11 -0.17 -0.08 -0.01 0.04 0.09 -0.07 -0.04 6 1 0.15 -0.11 -0.16 -0.06 0.15 0.12 0.21 -0.12 -0.29 7 1 0.15 -0.11 -0.17 0.16 -0.05 -0.14 0.02 0.01 -0.13 8 1 0.15 -0.10 -0.17 -0.09 0.15 0.18 -0.10 0.07 0.02 9 6 -0.21 0.08 -0.12 0.05 -0.07 0.03 -0.21 0.06 -0.07 10 1 -0.21 0.07 -0.11 -0.14 0.11 -0.09 -0.16 0.08 -0.16 11 1 -0.21 0.08 -0.11 0.16 0.03 0.07 -0.31 0.14 -0.22 12 1 -0.20 0.08 -0.12 0.23 -0.01 0.14 -0.02 0.01 -0.06 13 6 -0.06 -0.17 0.18 0.02 0.09 -0.15 0.08 0.19 -0.18 14 1 -0.05 -0.16 0.18 0.09 0.25 -0.16 0.02 0.08 -0.14 15 1 -0.06 -0.16 0.18 0.11 0.24 -0.17 0.02 0.14 -0.21 16 1 -0.06 -0.17 0.17 0.00 -0.02 0.09 0.08 0.27 -0.32 17 15 0.00 0.00 0.00 -0.08 -0.15 -0.04 0.03 -0.06 0.16 13 14 15 A A A Frequencies -- 755.9472 820.3665 821.2819 Red. masses -- 3.5734 1.1713 1.1709 Frc consts -- 1.2031 0.4644 0.4653 IR Inten -- 4.2236 0.0017 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.01 0.04 -0.05 0.04 0.04 -0.01 -0.03 2 1 -0.05 -0.20 -0.13 0.16 0.39 0.09 -0.01 0.13 0.16 3 1 0.05 -0.09 -0.05 -0.25 -0.18 -0.19 -0.02 0.17 0.12 4 1 0.17 0.17 0.10 -0.12 0.04 -0.15 -0.22 -0.26 -0.10 5 6 0.16 -0.13 -0.21 -0.01 0.00 -0.01 -0.06 -0.01 -0.04 6 1 0.14 -0.08 -0.12 -0.03 0.06 0.07 -0.16 0.22 0.32 7 1 0.25 -0.17 -0.23 0.07 -0.04 -0.03 0.30 -0.16 -0.14 8 1 0.22 -0.14 -0.20 0.04 0.00 0.01 0.18 0.01 0.06 9 6 0.17 -0.06 0.13 0.02 0.07 0.00 -0.02 0.02 0.06 10 1 0.28 -0.10 0.09 0.31 -0.22 0.21 0.21 -0.07 -0.06 11 1 0.04 -0.01 -0.02 -0.15 -0.13 -0.03 -0.30 0.11 -0.27 12 1 0.31 -0.13 0.11 -0.30 -0.03 -0.18 0.24 -0.14 -0.01 13 6 -0.03 0.06 -0.03 -0.05 -0.02 -0.03 0.04 0.00 0.02 14 1 0.12 0.15 -0.24 0.13 0.27 -0.16 -0.10 -0.17 0.14 15 1 0.01 -0.17 0.15 0.12 0.05 0.07 -0.07 0.02 -0.09 16 1 0.10 0.01 -0.08 0.02 -0.21 0.28 -0.03 0.12 -0.15 17 15 -0.15 0.07 0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 822.7988 970.9156 972.2890 Red. masses -- 1.1717 1.3012 1.3001 Frc consts -- 0.4673 0.7227 0.7241 IR Inten -- 0.0066 0.0030 0.0234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.04 0.03 0.02 -0.07 -0.07 0.05 -0.01 2 1 0.05 -0.02 -0.11 -0.10 -0.08 0.09 -0.11 -0.32 -0.16 3 1 -0.04 -0.20 -0.16 0.12 0.28 0.21 0.17 0.03 0.05 4 1 0.16 0.24 0.04 -0.13 -0.27 -0.02 0.19 0.13 0.16 5 6 0.01 0.06 -0.03 0.06 0.01 0.05 -0.02 -0.07 0.03 6 1 -0.15 -0.08 0.17 0.16 -0.18 -0.27 0.12 0.07 -0.12 7 1 -0.16 0.00 0.28 -0.23 0.15 0.11 0.14 -0.02 -0.24 8 1 0.25 -0.28 -0.26 -0.15 0.00 -0.03 -0.20 0.22 0.23 9 6 -0.02 -0.01 0.03 -0.04 0.00 0.07 0.02 0.08 0.01 10 1 0.02 0.03 -0.08 0.13 -0.01 -0.08 0.28 -0.17 0.17 11 1 -0.11 0.09 -0.12 -0.26 0.13 -0.22 -0.14 -0.09 -0.04 12 1 0.20 -0.07 0.04 0.26 -0.13 0.04 -0.22 -0.02 -0.16 13 6 0.04 -0.05 -0.04 -0.05 -0.03 -0.05 0.06 -0.05 -0.03 14 1 -0.10 -0.02 0.24 0.10 0.25 -0.13 -0.10 -0.08 0.23 15 1 0.06 0.36 -0.27 0.12 0.10 0.02 0.03 0.27 -0.25 16 1 -0.17 -0.06 0.23 -0.02 -0.22 0.28 -0.13 -0.01 0.12 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1012.4009 1013.0067 1013.2770 Red. masses -- 1.5983 1.5951 1.5955 Frc consts -- 0.9652 0.9644 0.9652 IR Inten -- 77.6970 77.9666 77.8139 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.03 -0.01 -0.05 0.09 0.09 -0.05 -0.02 2 1 0.06 0.12 0.04 0.16 0.22 -0.06 0.06 0.29 0.22 3 1 -0.03 0.01 0.00 -0.21 -0.31 -0.24 -0.16 0.11 0.04 4 1 0.00 0.05 -0.02 0.04 0.24 -0.06 -0.26 -0.25 -0.19 5 6 0.07 0.06 0.04 0.00 -0.07 0.07 0.05 -0.03 0.01 6 1 0.08 -0.23 -0.18 0.19 0.02 -0.23 0.13 -0.09 -0.19 7 1 -0.32 0.16 0.24 0.02 0.07 -0.20 -0.05 0.06 -0.05 8 1 -0.08 -0.11 -0.16 -0.28 0.23 0.23 -0.10 0.03 0.01 9 6 0.03 0.08 0.04 -0.04 -0.05 0.07 0.04 -0.04 -0.05 10 1 0.34 -0.18 0.16 -0.01 0.08 -0.19 -0.17 0.05 0.04 11 1 -0.20 -0.08 -0.08 -0.11 0.18 -0.15 0.27 -0.08 0.20 12 1 -0.12 -0.08 -0.15 0.38 -0.11 0.13 -0.09 0.11 0.05 13 6 0.06 0.06 0.06 0.00 -0.01 0.03 0.08 -0.05 -0.03 14 1 -0.09 -0.29 0.08 -0.04 -0.09 0.06 -0.14 -0.13 0.31 15 1 -0.17 -0.16 -0.01 -0.04 -0.06 0.03 0.00 0.30 -0.31 16 1 0.05 0.26 -0.35 -0.01 0.02 -0.02 -0.18 0.05 0.08 17 15 -0.05 -0.06 -0.05 0.01 0.05 -0.08 -0.08 0.05 0.02 22 23 24 A A A Frequencies -- 1359.1778 1361.1457 1361.6540 Red. masses -- 1.2066 1.2067 1.2067 Frc consts -- 1.3133 1.3172 1.3182 IR Inten -- 20.9265 21.0760 21.3010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.02 -0.03 -0.02 -0.05 -0.08 -0.04 2 1 0.02 0.08 0.00 0.02 0.16 0.03 0.06 0.43 0.11 3 1 0.03 0.04 0.06 0.08 0.08 0.12 0.17 0.25 0.33 4 1 0.05 0.07 0.00 0.13 0.10 0.04 0.34 0.29 0.07 5 6 -0.03 0.02 0.04 -0.04 0.03 0.04 0.04 -0.04 -0.05 6 1 0.07 -0.06 -0.19 0.08 -0.10 -0.27 -0.09 0.13 0.29 7 1 0.17 -0.02 -0.13 0.25 -0.05 -0.15 -0.28 0.04 0.17 8 1 0.11 -0.16 -0.09 0.17 -0.21 -0.11 -0.17 0.25 0.15 9 6 0.03 -0.01 0.02 -0.09 0.03 -0.05 -0.01 0.00 -0.01 10 1 -0.10 0.11 -0.07 0.32 -0.30 0.13 0.03 -0.04 0.02 11 1 -0.10 0.04 -0.13 0.29 -0.06 0.35 0.04 0.01 0.03 12 1 -0.17 0.00 -0.03 0.45 -0.02 0.08 0.05 0.01 0.03 13 6 -0.03 -0.08 0.08 0.00 0.00 0.00 -0.01 -0.02 0.01 14 1 0.30 0.28 -0.28 -0.01 -0.01 0.00 0.05 0.07 -0.03 15 1 0.00 0.44 -0.24 0.01 0.01 0.01 0.01 0.08 -0.04 16 1 0.03 0.18 -0.46 0.02 -0.01 0.00 -0.01 0.03 -0.09 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1388.3953 1453.1466 1453.6443 Red. masses -- 1.1846 1.0492 1.0491 Frc consts -- 1.3454 1.3054 1.3061 IR Inten -- 0.0180 0.0055 0.0021 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.03 -0.01 -0.01 0.03 0.01 -0.02 0.02 2 1 0.04 0.28 0.07 0.17 0.01 -0.29 0.07 -0.12 -0.17 3 1 0.12 0.16 0.22 0.15 0.04 0.12 -0.10 0.16 0.14 4 1 0.22 0.19 0.05 -0.19 0.06 -0.18 -0.12 0.20 -0.24 5 6 -0.04 0.03 0.04 0.02 0.01 0.02 -0.01 0.02 -0.02 6 1 0.08 -0.10 -0.25 -0.10 -0.07 0.17 -0.03 -0.20 -0.13 7 1 0.24 -0.04 -0.15 0.05 0.10 -0.21 0.13 -0.22 0.28 8 1 0.15 -0.21 -0.12 -0.25 -0.11 -0.18 0.09 0.19 0.18 9 6 0.05 -0.02 0.03 0.02 0.01 -0.02 0.00 0.02 0.02 10 1 -0.20 0.19 -0.09 -0.21 -0.02 0.28 0.00 0.14 -0.22 11 1 -0.18 0.04 -0.22 -0.18 -0.20 -0.06 0.03 -0.17 0.17 12 1 -0.29 0.01 -0.05 0.16 0.07 0.09 0.02 -0.28 -0.25 13 6 0.01 0.04 -0.04 -0.03 -0.01 -0.02 0.01 -0.02 -0.02 14 1 -0.16 -0.15 0.15 -0.14 0.05 0.24 -0.01 0.27 0.21 15 1 0.00 -0.24 0.13 0.33 0.12 0.22 0.11 -0.11 0.14 16 1 -0.02 -0.10 0.25 0.19 -0.04 -0.20 -0.19 0.14 -0.10 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1454.0961 1461.0001 1461.4894 Red. masses -- 1.0490 1.0433 1.0433 Frc consts -- 1.3068 1.3121 1.3129 IR Inten -- 0.0041 0.0164 0.0041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 0.01 0.01 -0.03 -0.02 0.02 -0.01 2 1 0.14 0.20 -0.17 -0.18 -0.01 0.32 0.05 0.18 -0.01 3 1 0.37 -0.17 -0.04 -0.17 -0.05 -0.13 0.26 -0.18 -0.09 4 1 -0.09 -0.22 0.09 0.20 -0.06 0.20 0.01 -0.23 0.18 5 6 0.02 0.03 0.00 0.02 0.00 0.02 -0.01 -0.03 0.01 6 1 -0.16 -0.32 0.09 -0.10 -0.06 0.18 0.14 0.34 -0.02 7 1 0.20 -0.10 0.01 0.04 0.11 -0.22 -0.22 0.18 -0.13 8 1 -0.26 0.05 -0.06 -0.26 -0.12 -0.19 0.18 -0.13 -0.03 9 6 -0.01 -0.02 0.00 -0.01 0.00 0.03 0.01 0.03 0.00 10 1 0.16 -0.09 -0.05 0.16 0.08 -0.33 -0.16 0.12 0.01 11 1 0.12 0.28 -0.08 0.17 0.08 0.13 -0.11 -0.32 0.11 12 1 -0.14 0.15 0.11 -0.13 -0.19 -0.19 0.15 -0.21 -0.16 13 6 0.02 -0.02 -0.01 -0.02 -0.01 -0.02 0.02 -0.02 -0.01 14 1 0.07 0.23 0.06 -0.10 0.11 0.23 0.06 0.25 0.10 15 1 -0.11 -0.19 0.00 0.26 0.06 0.20 -0.06 -0.18 0.04 16 1 -0.31 0.16 0.03 0.09 0.02 -0.18 -0.29 0.17 -0.01 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1480.1103 1480.7406 1480.9188 Red. masses -- 1.0411 1.0410 1.0410 Frc consts -- 1.3438 1.3449 1.3452 IR Inten -- 25.7255 25.6348 25.6068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 -0.01 0.00 0.02 0.02 -0.01 -0.01 2 1 -0.06 0.16 0.17 0.15 0.00 -0.26 -0.15 -0.19 0.19 3 1 0.13 -0.20 -0.16 0.15 0.03 0.10 -0.34 0.13 0.00 4 1 0.11 -0.24 0.26 -0.18 0.02 -0.16 0.11 0.18 -0.04 5 6 -0.02 0.01 -0.02 -0.01 -0.03 0.00 -0.01 -0.01 0.01 6 1 0.06 -0.08 -0.22 0.17 0.36 -0.08 0.05 0.11 -0.02 7 1 0.04 -0.21 0.33 -0.24 0.14 -0.03 -0.06 0.06 -0.05 8 1 0.23 0.20 0.24 0.27 -0.08 0.04 0.08 -0.06 -0.02 9 6 0.01 -0.01 -0.01 -0.02 -0.02 0.01 0.00 -0.02 -0.02 10 1 -0.06 -0.04 0.15 0.28 -0.07 -0.22 -0.01 -0.15 0.27 11 1 -0.08 0.01 -0.09 0.22 0.37 -0.03 -0.07 0.14 -0.18 12 1 0.02 0.11 0.11 -0.25 0.08 0.03 0.01 0.29 0.26 13 6 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 0.02 -0.02 -0.02 14 1 -0.13 0.02 0.21 -0.09 0.01 0.14 0.03 0.36 0.21 15 1 0.30 0.14 0.19 0.18 0.05 0.13 0.03 -0.21 0.13 16 1 0.20 -0.04 -0.20 0.10 -0.02 -0.10 -0.31 0.21 -0.08 17 15 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.01 -0.01 -0.01 34 35 36 A A A Frequencies -- 3064.1878 3064.2061 3064.3789 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7153 5.7150 5.7159 IR Inten -- 4.8725 4.8608 4.8817 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.01 0.01 0.01 -0.01 -0.02 -0.01 2 1 -0.29 0.11 -0.16 -0.17 0.06 -0.09 0.24 -0.09 0.13 3 1 -0.08 -0.23 0.25 -0.04 -0.13 0.14 0.07 0.19 -0.21 4 1 0.21 -0.15 -0.23 0.12 -0.09 -0.13 -0.18 0.12 0.20 5 6 -0.02 0.01 0.02 0.01 -0.01 -0.02 0.00 0.00 0.00 6 1 0.35 -0.13 0.20 -0.23 0.08 -0.13 0.02 -0.01 0.01 7 1 -0.20 -0.33 -0.17 0.13 0.22 0.11 -0.02 -0.03 -0.02 8 1 0.10 0.28 -0.30 -0.06 -0.18 0.19 0.01 0.02 -0.03 9 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 0.01 -0.02 10 1 0.07 0.12 0.06 -0.02 -0.03 -0.01 0.21 0.37 0.19 11 1 0.08 -0.06 -0.09 -0.02 0.01 0.02 0.27 -0.20 -0.31 12 1 -0.04 -0.10 0.10 0.01 0.03 -0.03 -0.11 -0.30 0.33 13 6 0.00 0.01 -0.01 0.01 0.03 -0.03 0.00 0.01 -0.01 14 1 0.10 -0.03 0.05 0.39 -0.14 0.21 0.15 -0.05 0.08 15 1 -0.07 0.05 0.08 -0.28 0.20 0.31 -0.11 0.08 0.12 16 1 -0.05 -0.09 -0.05 -0.21 -0.36 -0.19 -0.09 -0.14 -0.08 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3066.3957 3157.2982 3157.4206 Red. masses -- 1.0333 1.1056 1.1054 Frc consts -- 5.7246 6.4936 6.4928 IR Inten -- 0.0154 0.0201 0.0572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.03 -0.01 -0.01 0.01 -0.03 0.05 2 1 0.24 -0.09 0.13 -0.18 0.07 -0.11 -0.32 0.11 -0.17 3 1 0.07 0.19 -0.21 -0.01 -0.05 0.05 0.11 0.31 -0.33 4 1 -0.18 0.12 0.20 -0.18 0.13 0.20 0.05 -0.04 -0.05 5 6 -0.01 0.01 0.02 0.02 0.03 0.00 -0.04 0.01 -0.05 6 1 0.23 -0.09 0.13 -0.09 0.04 -0.05 0.46 -0.17 0.25 7 1 -0.13 -0.22 -0.11 -0.15 -0.25 -0.13 0.14 0.25 0.12 8 1 0.06 0.18 -0.20 -0.04 -0.13 0.15 -0.07 -0.16 0.17 9 6 0.02 -0.01 0.01 -0.02 -0.05 0.00 0.01 0.00 -0.02 10 1 -0.14 -0.25 -0.13 0.19 0.32 0.17 0.02 0.03 0.01 11 1 -0.19 0.13 0.21 -0.06 0.03 0.06 -0.10 0.07 0.11 12 1 0.07 0.21 -0.22 0.07 0.21 -0.24 -0.03 -0.09 0.09 13 6 0.01 0.01 -0.02 -0.05 0.03 0.01 0.00 0.02 0.02 14 1 0.23 -0.08 0.12 0.33 -0.12 0.19 -0.05 0.02 -0.02 15 1 -0.16 0.12 0.18 0.29 -0.21 -0.33 0.13 -0.08 -0.13 16 1 -0.12 -0.21 -0.11 -0.05 -0.06 -0.03 -0.12 -0.20 -0.10 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3157.8478 3157.9991 3158.1815 Red. masses -- 1.1039 1.1038 1.1042 Frc consts -- 6.4855 6.4859 6.4891 IR Inten -- 0.0798 0.1021 0.1090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 -0.02 -0.02 0.06 0.04 -0.02 -0.01 2 1 0.18 -0.06 0.10 -0.13 0.04 -0.06 -0.27 0.10 -0.15 3 1 0.01 0.04 -0.03 0.12 0.35 -0.36 0.00 -0.03 0.03 4 1 0.16 -0.12 -0.18 0.22 -0.17 -0.24 -0.22 0.16 0.25 5 6 0.01 0.04 -0.02 0.04 0.03 0.01 -0.01 0.03 -0.03 6 1 0.11 -0.03 0.05 -0.22 0.09 -0.12 0.23 -0.08 0.12 7 1 -0.11 -0.18 -0.10 -0.19 -0.33 -0.17 -0.02 -0.02 -0.02 8 1 -0.09 -0.23 0.26 -0.03 -0.10 0.12 -0.08 -0.20 0.22 9 6 -0.02 -0.05 0.00 0.01 0.01 -0.02 -0.02 0.02 0.05 10 1 0.21 0.35 0.19 -0.03 -0.06 -0.04 -0.11 -0.18 -0.09 11 1 -0.04 0.02 0.04 -0.08 0.06 0.08 0.29 -0.20 -0.31 12 1 0.09 0.26 -0.29 -0.04 -0.13 0.14 0.05 0.16 -0.16 13 6 0.05 -0.02 0.00 -0.03 -0.02 -0.03 0.00 -0.03 -0.03 14 1 -0.35 0.13 -0.20 0.21 -0.09 0.11 0.05 -0.02 0.02 15 1 -0.20 0.15 0.23 -0.08 0.05 0.08 -0.20 0.14 0.22 16 1 -0.03 -0.07 -0.04 0.18 0.31 0.16 0.18 0.30 0.15 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3159.8562 3159.8836 3160.1409 Red. masses -- 1.1045 1.1045 1.1045 Frc consts -- 6.4978 6.4978 6.4989 IR Inten -- 3.6302 3.6180 3.5217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.05 0.04 -0.01 -0.02 -0.01 0.04 2 1 0.13 -0.04 0.07 0.43 -0.15 0.24 -0.04 0.01 -0.01 3 1 0.00 0.01 -0.01 -0.06 -0.13 0.14 0.08 0.24 -0.25 4 1 0.09 -0.06 -0.10 0.19 -0.14 -0.22 0.19 -0.14 -0.21 5 6 -0.04 -0.04 -0.01 -0.01 0.04 -0.03 0.00 -0.03 0.02 6 1 0.18 -0.07 0.10 0.28 -0.10 0.15 -0.14 0.05 -0.08 7 1 0.21 0.37 0.19 -0.04 -0.06 -0.04 0.05 0.08 0.04 8 1 0.05 0.16 -0.19 -0.10 -0.26 0.29 0.07 0.19 -0.21 9 6 -0.01 -0.04 -0.01 0.00 0.03 0.02 -0.03 0.00 0.06 10 1 0.18 0.29 0.16 -0.12 -0.20 -0.10 -0.05 -0.07 -0.03 11 1 -0.09 0.06 0.10 0.13 -0.09 -0.13 0.35 -0.25 -0.38 12 1 0.05 0.14 -0.16 -0.02 -0.04 0.06 0.10 0.32 -0.34 13 6 -0.04 -0.03 -0.04 -0.04 0.02 0.00 0.00 0.02 0.02 14 1 0.32 -0.13 0.17 0.26 -0.10 0.15 0.00 0.00 0.00 15 1 -0.07 0.04 0.06 0.18 -0.13 -0.20 0.13 -0.09 -0.14 16 1 0.23 0.39 0.20 -0.01 0.00 0.00 -0.09 -0.15 -0.08 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 15 and mass 30.97376 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.27927 545.29517 545.30768 X 0.99998 0.00112 -0.00562 Y -0.00089 0.99920 0.03991 Z 0.00566 -0.03991 0.99919 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 0.15884 0.15883 Rotational constants (GHZ): 3.30976 3.30966 3.30958 Zero-point vibrational energy 400880.1 (Joules/Mol) 95.81265 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 222.63 265.89 274.97 279.35 316.93 (Kelvin) 317.02 384.55 386.27 389.41 884.29 1085.40 1086.97 1087.64 1180.32 1181.64 1183.82 1396.93 1398.91 1456.62 1457.49 1457.88 1955.55 1958.38 1959.11 1997.59 2090.75 2091.47 2092.12 2102.05 2102.75 2129.55 2130.45 2130.71 4408.68 4408.70 4408.95 4411.85 4542.64 4542.82 4543.43 4543.65 4543.91 4546.32 4546.36 4546.73 Zero-point correction= 0.152687 (Hartree/Particle) Thermal correction to Energy= 0.161239 Thermal correction to Enthalpy= 0.162183 Thermal correction to Gibbs Free Energy= 0.121107 Sum of electronic and zero-point Energies= -500.674324 Sum of electronic and thermal Energies= -500.665772 Sum of electronic and thermal Enthalpies= -500.664828 Sum of electronic and thermal Free Energies= -500.705904 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.179 30.321 86.453 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.586 Vibrational 99.401 24.360 20.427 Vibration 1 0.620 1.897 2.613 Vibration 2 0.631 1.861 2.279 Vibration 3 0.634 1.852 2.217 Vibration 4 0.635 1.848 2.188 Vibration 5 0.647 1.810 1.957 Vibration 6 0.647 1.810 1.956 Vibration 7 0.672 1.733 1.614 Vibration 8 0.673 1.731 1.606 Vibration 9 0.674 1.727 1.592 Vibration 10 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.197231D-55 -55.705026 -128.265561 Total V=0 0.335777D+15 14.526051 33.447467 Vib (Bot) 0.400572D-68 -68.397320 -157.490648 Vib (Bot) 1 0.130858D+01 0.116800 0.268942 Vib (Bot) 2 0.108502D+01 0.035439 0.081602 Vib (Bot) 3 0.104679D+01 0.019860 0.045730 Vib (Bot) 4 0.102923D+01 0.012513 0.028812 Vib (Bot) 5 0.897858D+00 -0.046792 -0.107743 Vib (Bot) 6 0.897596D+00 -0.046919 -0.108035 Vib (Bot) 7 0.724085D+00 -0.140210 -0.322846 Vib (Bot) 8 0.720423D+00 -0.142412 -0.327916 Vib (Bot) 9 0.713817D+00 -0.146413 -0.337129 Vib (Bot) 10 0.239290D+00 -0.621076 -1.430079 Vib (V=0) 0.681956D+02 1.833756 4.222380 Vib (V=0) 1 0.190085D+01 0.278948 0.642301 Vib (V=0) 2 0.169469D+01 0.229090 0.527498 Vib (V=0) 3 0.166007D+01 0.220128 0.506863 Vib (V=0) 4 0.164425D+01 0.215969 0.497287 Vib (V=0) 5 0.152769D+01 0.184036 0.423758 Vib (V=0) 6 0.152746D+01 0.183971 0.423608 Vib (V=0) 7 0.137994D+01 0.139861 0.322042 Vib (V=0) 8 0.137693D+01 0.138912 0.319858 Vib (V=0) 9 0.137151D+01 0.137200 0.315914 Vib (V=0) 10 0.105431D+01 0.022968 0.052887 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144143D+06 5.158793 11.878559 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053233 0.000051521 -0.000024313 2 1 0.000004113 0.000006559 0.000017021 3 1 -0.000007468 -0.000017408 0.000046472 4 1 0.000022792 -0.000015477 -0.000002503 5 6 -0.000100585 -0.000143599 0.000147128 6 1 0.000021295 0.000006556 -0.000052882 7 1 0.000027987 0.000010524 -0.000070460 8 1 -0.000004062 0.000009256 0.000017201 9 6 0.000088630 0.000046726 0.000068539 10 1 -0.000006302 -0.000021581 -0.000032872 11 1 -0.000012222 -0.000043227 -0.000000711 12 1 -0.000000235 -0.000001136 0.000006384 13 6 0.000083108 -0.000092063 -0.000129981 14 1 -0.000009212 0.000015973 -0.000016794 15 1 -0.000010962 0.000064362 0.000012757 16 1 -0.000022555 -0.000040709 -0.000009493 17 15 -0.000021090 0.000163721 0.000024507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163721 RMS 0.000055565 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 --- 0.00091 0.00136 0.00146 0.00151 0.00412 Eigenvalues --- 0.00412 0.00703 0.00711 0.00722 0.03860 Eigenvalues --- 0.03863 0.03880 0.03920 0.05224 0.05228 Eigenvalues --- 0.05239 0.06181 0.06189 0.09884 0.09885 Eigenvalues --- 0.09890 0.10165 0.10171 0.10174 0.11142 Eigenvalues --- 0.11147 0.15970 0.15994 0.15998 0.20342 Eigenvalues --- 0.35737 0.35781 0.35795 0.56715 0.64985 Eigenvalues --- 0.65072 0.65084 0.72728 0.72736 0.72741 Eigenvalues --- 0.83502 0.83522 0.83550 0.86517 0.86521 Angle between quadratic step and forces= 80.04 degrees. Linear search not attempted -- first point. TrRot= -0.000076 0.000147 0.000191 0.000030 0.000019 0.000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.59055 -0.00005 0.00000 -0.00116 -0.00142 -1.59198 Y1 2.69715 0.00005 0.00000 -0.00008 -0.00003 2.69712 Z1 -1.40499 -0.00002 0.00000 -0.00039 -0.00017 -1.40516 X2 -3.31949 0.00000 0.00000 -0.00185 -0.00210 -3.32159 Y2 2.08043 0.00001 0.00000 -0.00096 -0.00101 2.07942 Z2 -2.35313 0.00002 0.00000 0.00151 0.00177 -2.35136 X3 -2.07997 -0.00001 0.00000 0.00008 -0.00024 -2.08021 Y3 4.06870 -0.00002 0.00000 0.00108 0.00110 4.06979 Z3 0.06053 0.00005 0.00000 -0.00103 -0.00080 0.05973 X4 -0.35207 0.00002 0.00000 -0.00168 -0.00202 -0.35409 Y4 3.60382 -0.00002 0.00000 -0.00207 -0.00194 3.60188 Z4 -2.78793 0.00000 0.00000 -0.00220 -0.00201 -2.78993 X5 -2.07780 -0.00010 0.00000 -0.00016 -0.00011 -2.07790 Y5 -1.48738 -0.00014 0.00000 -0.00111 -0.00109 -1.48846 Z5 2.29106 0.00015 0.00000 0.00081 0.00104 2.29210 X6 -3.80927 0.00002 0.00000 0.00012 0.00020 -3.80907 Y6 -2.12568 0.00001 0.00000 0.00013 0.00004 -2.12563 Z6 1.36203 -0.00005 0.00000 -0.00056 -0.00029 1.36174 X7 -1.13446 0.00003 0.00000 0.00092 0.00109 -1.13337 Y7 -3.11449 0.00001 0.00000 -0.00215 -0.00207 -3.11656 Z7 3.14613 -0.00007 0.00000 -0.00262 -0.00241 3.14372 X8 -2.56972 0.00000 0.00000 0.00018 0.00019 -2.56954 Y8 -0.13818 0.00001 0.00000 -0.00295 -0.00296 -0.14114 Z8 3.77636 0.00002 0.00000 0.00265 0.00289 3.77924 X9 2.86620 0.00009 0.00000 0.00070 0.00059 2.86679 Y9 1.05128 0.00005 0.00000 0.00077 0.00109 1.05236 Z9 1.56797 0.00007 0.00000 -0.00024 -0.00010 1.56787 X10 3.83574 -0.00001 0.00000 -0.00192 -0.00192 3.83383 Y10 -0.56208 -0.00002 0.00000 0.00064 0.00102 -0.56106 Z10 2.41969 -0.00003 0.00000 0.00248 0.00260 2.42229 X11 4.12845 -0.00001 0.00000 0.00196 0.00176 4.13021 Y11 1.94926 -0.00004 0.00000 -0.00467 -0.00428 1.94498 Z11 0.20092 0.00000 0.00000 -0.00256 -0.00245 0.19847 X12 2.40002 0.00000 0.00000 0.00289 0.00273 2.40275 Y12 2.41419 0.00000 0.00000 0.00462 0.00491 2.41910 Z12 3.04907 0.00001 0.00000 -0.00313 -0.00299 3.04609 X13 0.80212 0.00008 0.00000 0.00050 0.00051 0.80263 Y13 -2.26110 -0.00009 0.00000 0.00047 0.00067 -2.26043 Z13 -2.45406 -0.00013 0.00000 0.00032 0.00049 -2.45357 X14 -0.91410 -0.00001 0.00000 0.00126 0.00129 -0.91280 Y14 -2.90430 0.00002 0.00000 0.00679 0.00688 -2.89741 Z14 -3.40760 -0.00002 0.00000 -0.00538 -0.00518 -3.41278 X15 2.05302 -0.00001 0.00000 0.00660 0.00653 2.05955 Y15 -1.38019 0.00006 0.00000 -0.00028 -0.00001 -1.38020 Z15 -3.84252 0.00001 0.00000 0.00534 0.00550 -3.83703 X16 1.76144 -0.00002 0.00000 -0.00675 -0.00662 1.75482 Y16 -3.89165 -0.00004 0.00000 -0.00356 -0.00331 -3.89496 Z16 -1.62370 -0.00001 0.00000 0.00089 0.00105 -1.62265 X17 0.00004 -0.00002 0.00000 -0.00039 -0.00047 -0.00043 Y17 0.00003 0.00016 0.00000 0.00085 0.00099 0.00102 Z17 0.00002 0.00002 0.00000 0.00088 0.00107 0.00108 Item Value Threshold Converged? 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,-0.00002451|||@ BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN. -- JERRY BOATZ Job cpu time: 0 days 0 hours 1 minutes 49.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 15:12:30 2019.