Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10032. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-May-2018 ****************************************** %chk=H:\2ndyearcomplabsummer\MaxS_Pcation_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------- [P[CH3]4]+ ---------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.4092 0.97154 -0.60893 H -1.79681 1.60767 0.19135 H -1.09371 1.6025 -1.44424 H -2.20423 0.30226 -0.94858 C 0.63378 -1.05212 -1.33856 H 0.95965 -0.4317 -2.17776 H 1.48267 -1.64045 -0.97989 H -0.15092 -1.73173 -1.68171 C -0.53767 -1.04288 1.38698 H 0.30485 -1.63244 1.75839 H -0.91922 -0.41673 2.198 H -1.32951 -1.72124 1.05806 C 1.31308 1.12345 0.56052 H 2.16532 0.54612 0.92897 H 1.64256 1.75485 -0.26903 H 0.93941 1.76069 1.36654 P 0. 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 -1.409196 0.971535 -0.608928 2 1 0 -1.796811 1.607673 0.191353 3 1 0 -1.093713 1.602499 -1.444237 4 1 0 -2.204227 0.302256 -0.948581 5 6 0 0.633784 -1.052124 -1.338563 6 1 0 0.959650 -0.431695 -2.177756 7 1 0 1.482672 -1.640445 -0.979885 8 1 0 -0.150923 -1.731733 -1.681714 9 6 0 -0.537669 -1.042880 1.386983 10 1 0 0.304852 -1.632438 1.758394 11 1 0 -0.919217 -0.416733 2.198002 12 1 0 -1.329510 -1.721238 1.058058 13 6 0 1.313077 1.123448 0.560517 14 1 0 2.165315 0.546121 0.928972 15 1 0 1.642556 1.754851 -0.269030 16 1 0 0.939407 1.760688 1.366536 17 15 0 -0.000002 0.000021 -0.000011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093328 0.000000 3 H 1.093337 1.780317 0.000000 4 H 1.093331 1.780323 1.780322 0.000000 5 C 2.966704 3.914455 3.168980 3.168712 0.000000 6 H 3.168865 4.167706 2.981995 3.472704 1.093328 7 H 3.914454 4.762046 4.167741 4.167528 1.093335 8 H 3.168877 4.167608 3.473090 2.981720 1.093337 9 C 2.966663 3.168659 3.914463 3.168859 2.966646 10 H 3.914441 4.167844 4.762105 4.167281 3.167981 11 H 3.169578 2.982454 4.168171 3.474073 3.914438 12 H 3.167999 3.471483 4.167050 2.980983 3.169547 13 C 2.966724 3.168937 3.168780 3.914481 2.966658 14 H 3.914491 4.167663 4.167651 4.762098 3.168862 15 H 3.168960 3.473163 2.981860 4.167681 3.168695 16 H 3.168778 2.981838 3.472614 4.167640 3.914445 17 P 1.816713 2.418613 2.418662 2.418623 1.816705 6 7 8 9 10 6 H 0.000000 7 H 1.780316 0.000000 8 H 1.780317 1.780317 0.000000 9 C 3.914444 3.168742 3.168752 0.000000 10 H 4.166992 2.980855 3.471589 1.093328 0.000000 11 H 4.762103 4.167194 4.167937 1.093339 1.780320 12 H 4.168173 3.473918 2.982537 1.093331 1.780308 13 C 3.168836 3.168707 3.914455 2.966696 3.169595 14 H 3.472969 2.981746 4.167644 3.168725 2.982513 15 H 2.981707 3.472595 4.167555 3.914468 4.168168 16 H 4.167608 4.167557 4.762106 3.168938 3.474121 17 P 2.418653 2.418595 2.418651 1.816723 2.418646 11 12 13 14 15 11 H 0.000000 12 H 1.780322 0.000000 13 C 3.168067 3.914467 0.000000 14 H 3.471579 4.167899 1.093332 0.000000 15 H 4.167098 4.762093 1.093332 1.780313 0.000000 16 H 2.981104 4.167367 1.093330 1.780305 1.780317 17 P 2.418657 2.418643 1.816716 2.418643 2.418635 16 17 16 H 0.000000 17 P 2.418654 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 -1.410056 0.972629 -0.605179 2 1 0 -1.796364 1.607525 0.196718 3 1 0 -1.095820 1.604894 -1.439974 4 1 0 -2.205678 0.303962 -0.944656 5 6 0 0.631598 -1.050047 -1.341225 6 1 0 0.956209 -0.428311 -2.179936 7 1 0 1.480991 -1.639014 -0.984810 8 1 0 -0.153706 -1.729039 -1.684232 9 6 0 -0.535598 -1.045040 1.386158 10 1 0 0.307448 -1.635263 1.755314 11 1 0 -0.915822 -0.420152 2.198768 12 1 0 -1.328013 -1.722803 1.057390 13 6 0 1.314053 1.122438 0.560254 14 1 0 2.166813 0.544449 0.926458 15 1 0 1.642294 1.755132 -0.268799 16 1 0 0.941700 1.758426 1.367870 17 15 0 -0.000002 0.000021 -0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3079657 3.3079000 3.3078518 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 262.6409400012 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -500.827010016 A.U. after 10 cycles NFock= 10 Conv=0.41D-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 0.10537581D+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=48719979. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.28D-15 1.85D-09 XBig12= 3.88D+01 2.30D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.28D-15 1.85D-09 XBig12= 1.29D+00 3.42D-01. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 6.07D-03 1.46D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.77D-06 5.35D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.28D-09 1.20D-05. 11 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.95D-12 3.26D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.48D-15 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 269 with 54 vectors. Isotropic polarizability for W= 0.000000 60.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.34289 -10.37615 -10.37615 -10.37614 -10.37614 Alpha occ. eigenvalues -- -6.80829 -4.96983 -4.96983 -4.96983 -0.99264 Alpha occ. eigenvalues -- -0.89081 -0.89081 -0.89081 -0.73300 -0.63369 Alpha occ. eigenvalues -- -0.63369 -0.63369 -0.60223 -0.60223 -0.57875 Alpha occ. eigenvalues -- -0.57875 -0.57875 -0.53926 -0.53925 -0.53925 Alpha virt. eigenvalues -- -0.11011 -0.11010 -0.11010 -0.10152 -0.05121 Alpha virt. eigenvalues -- -0.04127 -0.04127 -0.03822 -0.03822 -0.03822 Alpha virt. eigenvalues -- 0.00634 0.00635 0.00635 0.02555 0.02555 Alpha virt. eigenvalues -- 0.02556 0.19719 0.19719 0.19720 0.24757 Alpha virt. eigenvalues -- 0.24758 0.29675 0.43578 0.43578 0.43579 Alpha virt. eigenvalues -- 0.46741 0.46742 0.46742 0.47397 0.56972 Alpha virt. eigenvalues -- 0.56972 0.57680 0.57681 0.57682 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68546 0.69739 0.69739 0.69740 Alpha virt. eigenvalues -- 0.71106 0.71602 0.71603 0.71603 0.74104 Alpha virt. eigenvalues -- 0.74104 0.81601 0.81601 0.81602 1.09557 Alpha virt. eigenvalues -- 1.09559 1.09561 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23849 1.30715 1.30715 1.50564 1.50567 Alpha virt. eigenvalues -- 1.50569 1.75088 1.85232 1.85232 1.85232 Alpha virt. eigenvalues -- 1.85330 1.87425 1.87425 1.88003 1.88004 Alpha virt. eigenvalues -- 1.88004 1.93267 1.93267 1.93267 1.96514 Alpha virt. eigenvalues -- 1.96514 1.96515 2.14676 2.14677 2.14677 Alpha virt. eigenvalues -- 2.19091 2.19092 2.19092 2.19395 2.19395 Alpha virt. eigenvalues -- 2.41958 2.47503 2.47503 2.47504 2.61129 Alpha virt. eigenvalues -- 2.61129 2.65359 2.65359 2.65359 2.67376 Alpha virt. eigenvalues -- 2.67377 2.67377 2.95810 3.00641 3.00641 Alpha virt. eigenvalues -- 3.00641 3.22453 3.22453 3.22453 3.24323 Alpha virt. eigenvalues -- 3.24323 3.25154 3.25154 3.25155 3.34964 Alpha virt. eigenvalues -- 4.26247 4.27333 4.27334 4.27335 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.34289 -10.37615 -10.37615 -10.37614 -10.37614 1 1 C 1S 0.00000 0.82793 0.35933 -0.10867 0.39940 2 2S 0.00007 0.04177 0.01816 -0.00550 0.02041 3 2PX 0.00007 0.00029 0.00009 -0.00005 0.00011 4 2PY -0.00005 -0.00018 -0.00012 0.00003 -0.00007 5 2PZ 0.00003 0.00013 0.00005 0.00003 0.00005 6 3S 0.00069 -0.01305 -0.00586 0.00185 -0.00809 7 3PX -0.00006 -0.00086 -0.00040 0.00027 -0.00171 8 3PY 0.00004 0.00051 0.00050 -0.00017 0.00115 9 3PZ -0.00002 -0.00038 -0.00021 -0.00010 -0.00075 10 4XX -0.00010 -0.00758 -0.00334 0.00098 -0.00371 11 4YY -0.00003 -0.00752 -0.00322 0.00098 -0.00363 12 4ZZ 0.00000 -0.00746 -0.00323 0.00101 -0.00357 13 4XY 0.00010 0.00014 0.00005 -0.00001 0.00014 14 4XZ -0.00006 -0.00007 -0.00005 0.00005 -0.00008 15 4YZ 0.00004 0.00006 0.00001 -0.00004 0.00006 16 2 H 1S -0.00007 -0.00011 -0.00003 -0.00002 0.00001 17 2S -0.00033 0.00187 0.00052 0.00038 0.00033 18 3PX -0.00002 -0.00001 -0.00005 0.00006 -0.00003 19 3PY 0.00003 0.00008 0.00003 -0.00007 0.00006 20 3PZ 0.00002 0.00016 0.00008 -0.00002 0.00009 21 3 H 1S -0.00007 -0.00011 -0.00002 0.00003 0.00001 22 2S -0.00033 0.00185 0.00032 -0.00066 0.00028 23 3PX -0.00001 0.00010 0.00001 -0.00004 0.00004 24 3PY 0.00003 0.00009 0.00005 0.00004 0.00007 25 3PZ -0.00003 -0.00012 -0.00010 0.00000 -0.00009 26 4 H 1S -0.00007 -0.00010 -0.00007 0.00001 0.00002 27 2S -0.00033 0.00153 0.00126 -0.00028 0.00020 28 3PX -0.00003 -0.00013 0.00001 -0.00001 -0.00009 29 3PY -0.00001 -0.00014 -0.00008 0.00002 -0.00007 30 3PZ -0.00001 -0.00005 0.00001 0.00003 -0.00004 31 5 C 1S 0.00000 -0.07474 -0.27417 0.73663 0.60212 32 2S 0.00007 -0.00375 -0.01379 0.03713 0.03063 33 2PX -0.00003 0.00006 0.00002 -0.00012 -0.00008 34 2PY 0.00005 -0.00003 -0.00011 0.00017 0.00014 35 2PZ 0.00007 0.00000 -0.00007 0.00025 0.00017 36 3S 0.00069 0.00106 0.00404 -0.01137 -0.01127 37 3PX 0.00002 -0.00017 0.00005 0.00026 0.00085 38 3PY -0.00004 0.00002 0.00020 -0.00035 -0.00142 39 3PZ -0.00005 -0.00011 -0.00001 -0.00058 -0.00178 40 4XX 0.00000 0.00065 0.00249 -0.00664 -0.00541 41 4YY -0.00004 0.00067 0.00245 -0.00671 -0.00548 42 4ZZ -0.00009 0.00071 0.00253 -0.00672 -0.00556 43 4XY 0.00005 0.00003 -0.00001 0.00006 0.00008 44 4XZ 0.00006 0.00002 -0.00004 0.00006 0.00010 45 4YZ -0.00010 0.00002 0.00001 -0.00011 -0.00017 46 6 H 1S -0.00007 0.00002 0.00007 -0.00009 -0.00002 47 2S -0.00033 -0.00032 -0.00121 0.00138 0.00077 48 3PX 0.00001 0.00003 0.00001 0.00005 0.00004 49 3PY 0.00001 -0.00002 -0.00007 0.00011 0.00011 50 3PZ -0.00004 0.00001 -0.00003 -0.00013 -0.00011 51 7 H 1S -0.00007 -0.00002 0.00004 -0.00011 -0.00001 52 2S -0.00033 0.00038 -0.00053 0.00178 0.00067 53 3PX 0.00003 -0.00005 -0.00007 0.00010 0.00013 54 3PY -0.00003 0.00006 0.00001 -0.00006 -0.00008 55 3PZ 0.00000 0.00003 -0.00002 0.00010 0.00006 56 8 H 1S -0.00007 0.00004 0.00003 -0.00011 -0.00001 57 2S -0.00033 -0.00064 -0.00027 0.00175 0.00069 58 3PX -0.00001 0.00002 0.00005 -0.00013 -0.00013 59 3PY -0.00003 -0.00005 0.00005 -0.00008 -0.00009 60 3PZ -0.00002 -0.00003 0.00006 0.00000 -0.00004 61 9 C 1S 0.00000 -0.10742 -0.53332 -0.64107 0.52817 62 2S 0.00007 -0.00540 -0.02686 -0.03235 0.02690 63 2PX 0.00003 0.00003 -0.00007 -0.00009 0.00006 64 2PY 0.00005 -0.00003 -0.00017 -0.00013 0.00012 65 2PZ -0.00007 0.00005 0.00016 0.00023 -0.00015 66 3S 0.00069 0.00157 0.00810 0.01017 -0.01011 67 3PX -0.00002 -0.00018 0.00013 0.00029 -0.00068 68 3PY -0.00004 0.00004 0.00034 0.00039 -0.00137 69 3PZ 0.00005 -0.00008 -0.00021 -0.00075 0.00177 70 4XX 0.00001 0.00099 0.00480 0.00577 -0.00473 71 4YY -0.00004 0.00097 0.00481 0.00585 -0.00480 72 4ZZ -0.00010 0.00096 0.00491 0.00585 -0.00489 73 4XY -0.00004 0.00003 0.00002 0.00005 -0.00006 74 4XZ 0.00005 -0.00004 -0.00004 -0.00004 0.00009 75 4YZ 0.00010 0.00000 -0.00006 -0.00012 0.00016 76 10 H 1S -0.00007 -0.00001 0.00008 0.00009 0.00000 77 2S -0.00033 0.00030 -0.00116 -0.00154 0.00049 78 3PX 0.00002 -0.00002 -0.00011 -0.00012 0.00012 79 3PY -0.00003 0.00007 0.00003 0.00006 -0.00008 80 3PZ 0.00002 -0.00005 -0.00004 0.00001 0.00005 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54 3PY 0.00415 55 3PZ 0.00291 56 8 H 1S 0.51535 57 2S 0.27861 58 3PX 0.00500 59 3PY 0.00470 60 3PZ 0.00313 61 9 C 1S 1.99197 62 2S 0.68069 63 2PX 0.73137 64 2PY 0.71169 65 2PZ 0.69142 66 3S 0.69097 67 3PX 0.36421 68 3PY 0.34170 69 3PZ 0.31851 70 4XX -0.00999 71 4YY -0.01111 72 4ZZ -0.00896 73 4XY 0.00733 74 4XZ 0.00402 75 4YZ 0.00722 76 10 H 1S 0.51536 77 2S 0.27860 78 3PX 0.00543 79 3PY 0.00415 80 3PZ 0.00324 81 11 H 1S 0.51536 82 2S 0.27861 83 3PX 0.00300 84 3PY 0.00399 85 3PZ 0.00584 86 12 H 1S 0.51536 87 2S 0.27860 88 3PX 0.00529 89 3PY 0.00469 90 3PZ 0.00284 91 13 C 1S 1.99197 92 2S 0.68069 93 2PX 0.69618 94 2PY 0.70759 95 2PZ 0.73071 96 3S 0.69096 97 3PX 0.32395 98 3PY 0.33700 99 3PZ 0.36345 100 4XX -0.00912 101 4YY -0.01100 102 4ZZ -0.00999 103 4XY 0.00724 104 4XZ 0.00410 105 4YZ 0.00729 106 14 H 1S 0.51536 107 2S 0.27860 108 3PX 0.00612 109 3PY 0.00375 110 3PZ 0.00295 111 15 H 1S 0.51536 112 2S 0.27860 113 3PX 0.00306 114 3PY 0.00444 115 3PZ 0.00532 116 16 H 1S 0.51536 117 2S 0.27860 118 3PX 0.00295 119 3PY 0.00446 120 3PZ 0.00542 121 17 P 1S 1.99855 122 2S 1.98950 123 2PX 1.98891 124 2PY 1.98891 125 2PZ 1.98891 126 3S 1.21068 127 3PX 0.79618 128 3PY 0.79617 129 3PZ 0.79617 130 4S 0.14951 131 4PX 0.13206 132 4PY 0.13206 133 4PZ 0.13206 134 5XX 0.00937 135 5YY 0.00083 136 5ZZ 0.00932 137 5XY 0.05736 138 5XZ 0.04039 139 5YZ 0.05747 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135746 0.377508 0.377507 0.377506 -0.032230 -0.001791 2 H 0.377508 0.484073 -0.016366 -0.016366 0.001666 0.000006 3 H 0.377507 -0.016366 0.484071 -0.016367 -0.001791 0.000784 4 H 0.377506 -0.016366 -0.016367 0.484072 -0.001792 -0.000137 5 C -0.032230 0.001666 -0.001791 -0.001792 5.135758 0.377510 6 H -0.001791 0.000006 0.000784 -0.000137 0.377510 0.484070 7 H 0.001666 -0.000029 0.000006 0.000006 0.377504 -0.016367 8 H -0.001792 0.000006 -0.000137 0.000785 0.377508 -0.016366 9 C -0.032231 -0.001791 0.001666 -0.001793 -0.032232 0.001666 10 H 0.001666 0.000006 -0.000029 0.000006 -0.001796 0.000006 11 H -0.001787 0.000783 0.000005 -0.000137 0.001666 -0.000029 12 H -0.001796 -0.000138 0.000006 0.000786 -0.001787 0.000005 13 C -0.032227 -0.001791 -0.001791 0.001666 -0.032232 -0.001792 14 H 0.001666 0.000006 0.000006 -0.000029 -0.001792 -0.000137 15 H -0.001792 -0.000137 0.000784 0.000006 -0.001791 0.000785 16 H -0.001792 0.000784 -0.000137 0.000006 0.001666 0.000006 17 P 0.345209 -0.021434 -0.021432 -0.021430 0.345208 -0.021433 7 8 9 10 11 12 1 C 0.001666 -0.001792 -0.032231 0.001666 -0.001787 -0.001796 2 H -0.000029 0.000006 -0.001791 0.000006 0.000783 -0.000138 3 H 0.000006 -0.000137 0.001666 -0.000029 0.000005 0.000006 4 H 0.000006 0.000785 -0.001793 0.000006 -0.000137 0.000786 5 C 0.377504 0.377508 -0.032232 -0.001796 0.001666 -0.001787 6 H -0.016367 -0.016366 0.001666 0.000006 -0.000029 0.000005 7 H 0.484080 -0.016367 -0.001794 0.000786 0.000006 -0.000137 8 H -0.016367 0.484071 -0.001790 -0.000138 0.000006 0.000783 9 C -0.001794 -0.001790 5.135754 0.377508 0.377506 0.377506 10 H 0.000786 -0.000138 0.377508 0.484074 -0.016366 -0.016367 11 H 0.000006 0.000006 0.377506 -0.016366 0.484075 -0.016367 12 H -0.000137 0.000783 0.377506 -0.016367 -0.016367 0.484074 13 C -0.001792 0.001666 -0.032228 -0.001787 -0.001796 0.001666 14 H 0.000784 0.000006 -0.001791 0.000783 -0.000138 0.000006 15 H -0.000137 0.000006 0.001666 0.000005 0.000006 -0.000029 16 H 0.000006 -0.000029 -0.001792 -0.000137 0.000786 0.000006 17 P -0.021430 -0.021431 0.345212 -0.021432 -0.021433 -0.021431 13 14 15 16 17 1 C -0.032227 0.001666 -0.001792 -0.001792 0.345209 2 H -0.001791 0.000006 -0.000137 0.000784 -0.021434 3 H -0.001791 0.000006 0.000784 -0.000137 -0.021432 4 H 0.001666 -0.000029 0.000006 0.000006 -0.021430 5 C -0.032232 -0.001792 -0.001791 0.001666 0.345208 6 H -0.001792 -0.000137 0.000785 0.000006 -0.021433 7 H -0.001792 0.000784 -0.000137 0.000006 -0.021430 8 H 0.001666 0.000006 0.000006 -0.000029 -0.021431 9 C -0.032228 -0.001791 0.001666 -0.001792 0.345212 10 H -0.001787 0.000783 0.000005 -0.000137 -0.021432 11 H -0.001796 -0.000138 0.000006 0.000786 -0.021433 12 H 0.001666 0.000006 -0.000029 0.000006 -0.021431 13 C 5.135744 0.377507 0.377508 0.377506 0.345211 14 H 0.377507 0.484072 -0.016367 -0.016368 -0.021430 15 H 0.377508 -0.016367 0.484074 -0.016367 -0.021433 16 H 0.377506 -0.016368 -0.016367 0.484075 -0.021430 17 P 0.345211 -0.021430 -0.021433 -0.021430 13.150751 Mulliken charges: 1 1 C -0.511037 2 H 0.193216 3 H 0.193216 4 H 0.193214 5 C -0.511041 6 H 0.193215 7 H 0.193210 8 H 0.193215 9 C -0.511041 10 H 0.193213 11 H 0.193214 12 H 0.193214 13 C -0.511037 14 H 0.193216 15 H 0.193213 16 H 0.193213 17 P 0.725586 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068608 5 C 0.068599 9 C 0.068600 13 C 0.068606 17 P 0.725586 APT charges: 1 1 C -0.269408 2 H 0.068793 3 H 0.068791 4 H 0.068784 5 C -0.269408 6 H 0.068798 7 H 0.068774 8 H 0.068797 9 C -0.269410 10 H 0.068779 11 H 0.068784 12 H 0.068784 13 C -0.269422 14 H 0.068793 15 H 0.068791 16 H 0.068788 17 P 1.252190 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063039 5 C -0.063039 9 C -0.063063 13 C -0.063050 17 P 1.252190 Electronic spatial extent (au): = 603.2772 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2626 YY= -31.2628 ZZ= -31.2630 XY= 0.0001 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0002 YY= 0.0000 ZZ= -0.0002 XY= 0.0001 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1900 YYY= 0.0155 ZZZ= 0.0891 XYY= 0.1889 XXY= 1.3572 XXZ= -0.1629 XZZ= 0.0013 YZZ= -1.3721 YYZ= 0.0736 XYZ= 1.4317 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -241.2162 YYYY= -246.8023 ZZZZ= -241.2365 XXXY= -0.6867 XXXZ= 5.9103 YYYX= 1.0686 YYYZ= 0.4998 ZZZX= -5.8861 ZZZY= -0.6491 XXYY= -74.4934 XXZZ= -80.0512 YYZZ= -74.4557 XXYZ= 0.1493 YYXZ= -0.0232 ZZXY= -0.3804 N-N= 2.626409400012D+02 E-N=-1.693497646256D+03 KE= 4.978518137659D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.342889 106.043712 2 O -10.376146 15.881653 3 O -10.376145 15.881664 4 O -10.376144 15.881655 5 O -10.376140 15.882439 6 O -6.808287 15.682480 7 O -4.969831 14.704896 8 O -4.969831 14.704896 9 O -4.969831 14.704896 10 O -0.992640 1.499211 11 O -0.890810 1.374051 12 O -0.890808 1.374054 13 O -0.890805 1.374054 14 O -0.733000 1.627790 15 O -0.633694 1.029630 16 O -0.633693 1.029629 17 O -0.633692 1.029628 18 O -0.602229 0.965624 19 O -0.602229 0.965630 20 O -0.578750 1.048072 21 O -0.578749 1.048072 22 O -0.578749 1.048072 23 O -0.539256 1.381365 24 O -0.539253 1.381366 25 O -0.539252 1.381367 26 V -0.110106 1.504429 27 V -0.110103 1.504411 28 V -0.110099 1.504398 29 V -0.101518 0.893214 30 V -0.051206 2.726020 31 V -0.041271 0.829252 32 V -0.041267 0.829255 33 V -0.038224 0.863025 34 V -0.038222 0.863014 35 V -0.038220 0.863002 36 V 0.006345 1.143443 37 V 0.006345 1.143448 38 V 0.006346 1.143459 39 V 0.025551 1.012182 40 V 0.025553 1.012189 41 V 0.025555 1.012192 42 V 0.197191 1.952268 43 V 0.197194 1.952274 44 V 0.197198 1.952262 45 V 0.247574 1.735076 46 V 0.247576 1.735083 47 V 0.296752 1.650501 48 V 0.435776 1.924989 49 V 0.435781 1.925012 50 V 0.435785 1.925048 51 V 0.467407 1.878427 52 V 0.467417 1.878465 53 V 0.467419 1.878492 54 V 0.473970 1.859136 55 V 0.569715 1.891077 56 V 0.569719 1.891082 57 V 0.576797 1.779390 58 V 0.576810 1.779394 59 V 0.576821 1.779405 60 V 0.685457 2.264964 61 V 0.685460 2.264975 62 V 0.685464 2.265030 63 V 0.697387 2.477555 64 V 0.697391 2.477547 65 V 0.697395 2.477543 66 V 0.711061 2.551954 67 V 0.716023 2.657572 68 V 0.716028 2.657535 69 V 0.716034 2.657544 70 V 0.741038 2.422015 71 V 0.741041 2.422003 72 V 0.816008 2.752053 73 V 0.816012 2.752054 74 V 0.816016 2.752056 75 V 1.095570 2.254487 76 V 1.095588 2.254508 77 V 1.095610 2.254536 78 V 1.228248 2.454475 79 V 1.228249 2.454475 80 V 1.228250 2.454477 81 V 1.238492 2.314920 82 V 1.307148 2.553871 83 V 1.307153 2.553878 84 V 1.505643 2.729086 85 V 1.505666 2.729113 86 V 1.505685 2.729135 87 V 1.750877 3.727832 88 V 1.852317 2.841512 89 V 1.852320 2.841513 90 V 1.852321 2.841512 91 V 1.853297 2.835590 92 V 1.874251 3.113345 93 V 1.874255 3.113349 94 V 1.880033 3.197179 95 V 1.880037 3.197182 96 V 1.880038 3.197187 97 V 1.932670 3.277143 98 V 1.932673 3.277142 99 V 1.932674 3.277143 100 V 1.965136 3.591039 101 V 1.965138 3.591029 102 V 1.965146 3.591060 103 V 2.146764 3.208505 104 V 2.146766 3.208506 105 V 2.146769 3.208509 106 V 2.190913 3.327693 107 V 2.190921 3.327710 108 V 2.190924 3.327720 109 V 2.193945 3.378943 110 V 2.193948 3.378947 111 V 2.419583 3.506965 112 V 2.475025 3.540338 113 V 2.475035 3.540347 114 V 2.475037 3.540353 115 V 2.611285 3.783819 116 V 2.611287 3.783823 117 V 2.653587 3.780509 118 V 2.653590 3.780511 119 V 2.653594 3.780516 120 V 2.673762 3.825194 121 V 2.673768 3.825198 122 V 2.673770 3.825202 123 V 2.958105 5.191592 124 V 3.006408 4.925585 125 V 3.006410 4.925591 126 V 3.006413 4.925597 127 V 3.224526 5.073058 128 V 3.224528 5.073061 129 V 3.224532 5.073061 130 V 3.243227 5.075902 131 V 3.243229 5.075899 132 V 3.251541 5.055068 133 V 3.251544 5.055073 134 V 3.251547 5.055078 135 V 3.349640 10.515906 136 V 4.262471 9.986810 137 V 4.273334 10.004882 138 V 4.273340 10.004893 139 V 4.273347 10.004908 Total kinetic energy from orbitals= 4.978518137659D+02 Exact polarizability: 60.535 0.000 60.535 0.000 0.000 60.534 Approx polarizability: 83.314 0.000 83.313 0.000 0.000 83.313 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [P[CH3]4]+ 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 -10.25532 2 C 1 S Val( 2S) 1.20604 -0.52902 3 C 1 S Ryd( 3S) 0.00142 1.00825 4 C 1 S Ryd( 4S) 0.00001 4.10816 5 C 1 px Val( 2p) 1.25321 -0.32886 6 C 1 px Ryd( 3p) 0.00194 0.47925 7 C 1 py Val( 2p) 1.28692 -0.31499 8 C 1 py Ryd( 3p) 0.00138 0.49185 9 C 1 pz Val( 2p) 1.30566 -0.30727 10 C 1 pz Ryd( 3p) 0.00107 0.49882 11 C 1 dxy Ryd( 3d) 0.00105 2.17887 12 C 1 dxz Ryd( 3d) 0.00055 1.99967 13 C 1 dyz Ryd( 3d) 0.00078 2.30896 14 C 1 dx2y2 Ryd( 3d) 0.00016 1.79070 15 C 1 dz2 Ryd( 3d) 0.00047 1.94879 16 H 2 S Val( 1S) 0.70114 -0.07625 17 H 2 S Ryd( 2S) 0.00056 0.49628 18 H 2 px Ryd( 2p) 0.00012 2.21511 19 H 2 py Ryd( 2p) 0.00017 2.37229 20 H 2 pz Ryd( 2p) 0.00019 2.50827 21 H 3 S Val( 1S) 0.70114 -0.07625 22 H 3 S Ryd( 2S) 0.00056 0.49628 23 H 3 px Ryd( 2p) 0.00009 2.17791 24 H 3 py Ryd( 2p) 0.00017 2.37031 25 H 3 pz Ryd( 2p) 0.00022 2.54741 26 H 4 S Val( 1S) 0.70115 -0.07626 27 H 4 S Ryd( 2S) 0.00056 0.49630 28 H 4 px Ryd( 2p) 0.00024 2.50160 29 H 4 py Ryd( 2p) 0.00015 2.38795 30 H 4 pz Ryd( 2p) 0.00008 2.20609 31 C 5 S Cor( 1S) 1.99942 -10.25531 32 C 5 S Val( 2S) 1.20604 -0.52901 33 C 5 S Ryd( 3S) 0.00142 1.00826 34 C 5 S Ryd( 4S) 0.00001 4.10816 35 C 5 px Val( 2p) 1.30460 -0.30771 36 C 5 px Ryd( 3p) 0.00108 0.49843 37 C 5 py Val( 2p) 1.28185 -0.31707 38 C 5 py Ryd( 3p) 0.00146 0.48994 39 C 5 pz Val( 2p) 1.25935 -0.32634 40 C 5 pz Ryd( 3p) 0.00184 0.48155 41 C 5 dxy Ryd( 3d) 0.00078 2.29716 42 C 5 dxz Ryd( 3d) 0.00056 2.00411 43 C 5 dyz Ryd( 3d) 0.00109 2.17549 44 C 5 dx2y2 Ryd( 3d) 0.00027 1.83496 45 C 5 dz2 Ryd( 3d) 0.00030 1.91526 46 H 6 S Val( 1S) 0.70114 -0.07625 47 H 6 S Ryd( 2S) 0.00056 0.49628 48 H 6 px Ryd( 2p) 0.00008 2.20007 49 H 6 py Ryd( 2p) 0.00014 2.35135 50 H 6 pz Ryd( 2p) 0.00026 2.54425 51 H 7 S Val( 1S) 0.70115 -0.07626 52 H 7 S Ryd( 2S) 0.00056 0.49631 53 H 7 px Ryd( 2p) 0.00023 2.56173 54 H 7 py Ryd( 2p) 0.00016 2.33822 55 H 7 pz Ryd( 2p) 0.00010 2.19569 56 H 8 S Val( 1S) 0.70114 -0.07625 57 H 8 S Ryd( 2S) 0.00056 0.49628 58 H 8 px Ryd( 2p) 0.00019 2.49253 59 H 8 py Ryd( 2p) 0.00018 2.40549 60 H 8 pz Ryd( 2p) 0.00011 2.19762 61 C 9 S Cor( 1S) 1.99942 -10.25532 62 C 9 S Val( 2S) 1.20604 -0.52901 63 C 9 S Ryd( 3S) 0.00142 1.00826 64 C 9 S Ryd( 4S) 0.00001 4.10815 65 C 9 px Val( 2p) 1.30823 -0.30621 66 C 9 px Ryd( 3p) 0.00102 0.49979 67 C 9 py Val( 2p) 1.28219 -0.31693 68 C 9 py Ryd( 3p) 0.00146 0.49007 69 C 9 pz Val( 2p) 1.25538 -0.32797 70 C 9 pz Ryd( 3p) 0.00190 0.48006 71 C 9 dxy Ryd( 3d) 0.00076 2.30769 72 C 9 dxz Ryd( 3d) 0.00051 2.01229 73 C 9 dyz Ryd( 3d) 0.00111 2.16621 74 C 9 dx2y2 Ryd( 3d) 0.00030 1.83589 75 C 9 dz2 Ryd( 3d) 0.00033 1.90491 76 H 10 S Val( 1S) 0.70115 -0.07625 77 H 10 S Ryd( 2S) 0.00056 0.49628 78 H 10 px Ryd( 2p) 0.00021 2.54863 79 H 10 py Ryd( 2p) 0.00016 2.33917 80 H 10 pz Ryd( 2p) 0.00012 2.20787 81 H 11 S Val( 1S) 0.70115 -0.07626 82 H 11 S Ryd( 2S) 0.00056 0.49629 83 H 11 px Ryd( 2p) 0.00009 2.22382 84 H 11 py Ryd( 2p) 0.00014 2.35371 85 H 11 pz Ryd( 2p) 0.00025 2.51809 86 H 12 S Val( 1S) 0.70115 -0.07625 87 H 12 S Ryd( 2S) 0.00056 0.49629 88 H 12 px Ryd( 2p) 0.00020 2.50727 89 H 12 py Ryd( 2p) 0.00018 2.40458 90 H 12 pz Ryd( 2p) 0.00010 2.18381 91 C 13 S Cor( 1S) 1.99942 -10.25532 92 C 13 S Val( 2S) 1.20604 -0.52901 93 C 13 S Ryd( 3S) 0.00142 1.00826 94 C 13 S Ryd( 4S) 0.00001 4.10816 95 C 13 px Val( 2p) 1.26168 -0.32538 96 C 13 px Ryd( 3p) 0.00180 0.48242 97 C 13 py Val( 2p) 1.27677 -0.31916 98 C 13 py Ryd( 3p) 0.00155 0.48803 99 C 13 pz Val( 2p) 1.30735 -0.30657 100 C 13 pz Ryd( 3p) 0.00104 0.49947 101 C 13 dxy Ryd( 3d) 0.00114 2.16073 102 C 13 dxz Ryd( 3d) 0.00053 2.01819 103 C 13 dyz Ryd( 3d) 0.00076 2.29959 104 C 13 dx2y2 Ryd( 3d) 0.00009 1.80179 105 C 13 dz2 Ryd( 3d) 0.00050 1.94669 106 H 14 S Val( 1S) 0.70114 -0.07625 107 H 14 S Ryd( 2S) 0.00056 0.49628 108 H 14 px Ryd( 2p) 0.00026 2.55864 109 H 14 py Ryd( 2p) 0.00013 2.31949 110 H 14 pz Ryd( 2p) 0.00009 2.21752 111 H 15 S Val( 1S) 0.70115 -0.07625 112 H 15 S Ryd( 2S) 0.00056 0.49629 113 H 15 px Ryd( 2p) 0.00011 2.19220 114 H 15 py Ryd( 2p) 0.00017 2.36878 115 H 15 pz Ryd( 2p) 0.00020 2.53466 116 H 16 S Val( 1S) 0.70115 -0.07625 117 H 16 S Ryd( 2S) 0.00056 0.49629 118 H 16 px Ryd( 2p) 0.00010 2.20297 119 H 16 py Ryd( 2p) 0.00017 2.37125 120 H 16 pz Ryd( 2p) 0.00021 2.52143 121 P 17 S Cor( 1S) 2.00000 -76.49198 122 P 17 S Cor( 2S) 1.99865 -7.46636 123 P 17 S Val( 3S) 1.03724 -0.56903 124 P 17 S Ryd( 4S) 0.00204 0.50119 125 P 17 S Ryd( 5S) 0.00000 3.25232 126 P 17 px Cor( 2p) 1.99983 -4.96022 127 P 17 px Val( 3p) 0.75046 -0.24750 128 P 17 px Ryd( 4p) 0.00056 0.22892 129 P 17 py Cor( 2p) 1.99983 -4.96022 130 P 17 py Val( 3p) 0.75046 -0.24751 131 P 17 py Ryd( 4p) 0.00056 0.22892 132 P 17 pz Cor( 2p) 1.99983 -4.96022 133 P 17 pz Val( 3p) 0.75047 -0.24751 134 P 17 pz Ryd( 4p) 0.00056 0.22891 135 P 17 dxy Ryd( 3d) 0.01128 0.87664 136 P 17 dxz Ryd( 3d) 0.00807 0.77019 137 P 17 dyz Ryd( 3d) 0.01130 0.87732 138 P 17 dx2y2 Ryd( 3d) 0.00534 0.67988 139 P 17 dz2 Ryd( 3d) 0.00694 0.73275 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 -1.06007 1.99942 5.05183 0.00882 7.06007 H 2 0.29781 0.00000 0.70114 0.00104 0.70219 H 3 0.29781 0.00000 0.70114 0.00104 0.70219 H 4 0.29781 0.00000 0.70115 0.00104 0.70219 C 5 -1.06008 1.99942 5.05184 0.00882 7.06008 H 6 0.29781 0.00000 0.70114 0.00104 0.70219 H 7 0.29781 0.00000 0.70115 0.00104 0.70219 H 8 0.29781 0.00000 0.70114 0.00104 0.70219 C 9 -1.06007 1.99942 5.05183 0.00882 7.06007 H 10 0.29781 0.00000 0.70115 0.00104 0.70219 H 11 0.29781 0.00000 0.70115 0.00104 0.70219 H 12 0.29781 0.00000 0.70115 0.00104 0.70219 C 13 -1.06007 1.99942 5.05183 0.00882 7.06007 H 14 0.29781 0.00000 0.70114 0.00104 0.70219 H 15 0.29781 0.00000 0.70115 0.00104 0.70219 H 16 0.29781 0.00000 0.70115 0.00104 0.70219 P 17 1.66658 9.99814 3.28864 0.04665 13.33342 ======================================================================= * Total * 1.00000 17.99581 31.90972 0.09447 50.00000 Natural Population -------------------------------------------------------- Core 17.99581 ( 99.9767% of 18) Valence 31.90972 ( 99.7179% of 32) Natural Minimal Basis 49.90553 ( 99.8111% of 50) Natural Rydberg Basis 0.09447 ( 0.1889% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.21)2p( 3.85) H 2 1S( 0.70) H 3 1S( 0.70) H 4 1S( 0.70) C 5 [core]2S( 1.21)2p( 3.85) H 6 1S( 0.70) H 7 1S( 0.70) H 8 1S( 0.70) C 9 [core]2S( 1.21)2p( 3.85) H 10 1S( 0.70) H 11 1S( 0.70) H 12 1S( 0.70) C 13 [core]2S( 1.21)2p( 3.85) H 14 1S( 0.70) H 15 1S( 0.70) H 16 1S( 0.70) P 17 [core]3S( 1.04)3p( 2.25)3d( 0.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.72330 0.27670 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 31.72750 ( 99.148% of 32) ================== ============================ Total Lewis 49.72330 ( 99.447% of 50) ----------------------------------------------------- Valence non-Lewis 0.22643 ( 0.453% of 50) Rydberg non-Lewis 0.05027 ( 0.101% of 50) ================== ============================ Total non-Lewis 0.27670 ( 0.553% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98386) BD ( 1) C 1 - H 2 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.3020 -0.0167 0.5009 0.0108 0.6389 -0.0093 -0.0051 -0.0059 0.0151 -0.0034 0.0114 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0098 -0.0138 -0.0141 2. (1.98386) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.2543 -0.0183 0.4988 0.0108 -0.6609 -0.0057 0.0073 -0.0119 -0.0141 -0.0002 0.0061 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0035 -0.0137 0.0169 3. (1.98386) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.6271 -0.0159 -0.5343 0.0136 -0.2675 -0.0068 0.0158 0.0066 0.0067 -0.0033 -0.0091 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0176 0.0109 0.0075 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.56%) 0.7718* C 1 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 0.6707 -0.0123 -0.4626 0.0085 0.2878 -0.0053 -0.0209 0.0130 -0.0090 0.0079 -0.0097 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.6683 0.0010 0.0000 0.4610 -0.0007 0.0000 -0.2868 0.0004 -0.0664 0.0413 -0.0285 0.0252 -0.0308 5. (1.98386) BD ( 1) C 5 - H 6 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.2556 0.0072 0.4973 -0.0144 -0.6615 -0.0149 0.0058 -0.0066 -0.0162 -0.0088 0.0036 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0073 -0.0099 0.0183 6. (1.98386) BD ( 1) C 5 - H 7 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.6724 0.0061 -0.4642 -0.0118 0.2876 -0.0175 -0.0130 0.0130 -0.0070 0.0063 -0.0023 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0172 0.0130 -0.0044 7. (1.98386) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.6258 -0.0096 0.5356 0.0116 0.2678 0.0160 -0.0158 -0.0047 -0.0048 -0.0071 0.0092 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0138 -0.0147 -0.0089 8. (1.98030) BD ( 1) C 5 - P 17 ( 59.56%) 0.7718* C 5 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 -0.3004 0.0055 0.4994 -0.0092 0.6379 -0.0117 -0.0101 -0.0129 0.0215 -0.0054 0.0092 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.2994 -0.0004 0.0000 -0.4977 0.0007 0.0000 -0.6357 0.0009 -0.0321 -0.0410 0.0682 -0.0170 0.0293 9. (1.98386) BD ( 1) C 9 - H 10 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.6713 -0.0085 -0.4652 -0.0118 0.2885 0.0165 -0.0141 0.0058 -0.0046 0.0100 -0.0088 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0150 0.0130 -0.0094 10. (1.98386) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.3001 -0.0059 0.4998 -0.0144 0.6406 0.0155 -0.0077 -0.0077 0.0154 -0.0082 0.0025 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0082 -0.0100 -0.0179 11. (1.98386) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.6275 0.0050 0.5347 0.0116 0.2658 -0.0180 -0.0144 -0.0117 -0.0081 -0.0035 0.0029 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0160 -0.0147 -0.0038 12. (1.98030) BD ( 1) C 9 - P 17 ( 59.56%) 0.7718* C 9 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 0.2547 -0.0047 0.4970 -0.0091 -0.6593 0.0121 0.0085 -0.0113 -0.0221 -0.0061 0.0108 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.2539 0.0004 0.0000 -0.4953 0.0007 0.0000 0.6570 -0.0009 0.0271 -0.0360 -0.0702 -0.0195 0.0345 13. (1.98386) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.6728 0.0145 -0.4628 0.0152 0.2889 0.0062 -0.0158 0.0078 -0.0068 -0.0001 -0.0086 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0185 0.0090 -0.0079 14. (1.98386) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.2562 0.0157 0.4986 0.0126 -0.6603 0.0088 0.0043 -0.0047 -0.0149 -0.0036 0.0125 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0085 -0.0140 0.0147 15. (1.98386) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.3002 0.0172 0.5013 0.0126 0.6395 0.0052 -0.0078 -0.0128 0.0134 0.0006 0.0051 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0047 -0.0140 -0.0163 16. (1.98030) BD ( 1) C 13 - P 17 ( 59.56%) 0.7718* C 13 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 0.6250 -0.0115 0.5338 -0.0098 0.2665 -0.0049 -0.0225 -0.0112 -0.0096 -0.0036 0.0104 ( 40.44%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.6228 0.0009 0.0000 -0.5320 0.0008 0.0000 -0.2656 0.0004 -0.0714 -0.0357 -0.0305 -0.0113 0.0330 17. (1.99942) CR ( 1) C 1 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 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 -0.0001 0.0000 -0.0001 0.0000 0.0002 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 0.0002 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1) P 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99865) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99983) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99983) CR ( 4) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99983) CR ( 5) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00114) RY*( 1) C 1 s( 61.14%)p 0.59( 36.10%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 -0.0143 -0.4658 0.0099 0.3221 -0.0061 -0.1998 -0.1195 0.0746 -0.0513 0.0456 -0.0555 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0006 0.0000 -0.0040 -0.5446 -0.0058 -0.7875 0.0000 0.0020 -0.1277 -0.1140 -0.1139 -0.1883 0.0732 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0002 0.0000 0.0019 0.2611 -0.0013 -0.1829 -0.0067 -0.9029 -0.1276 -0.1365 0.2024 0.0141 -0.0840 29. (0.00016) RY*( 4) C 1 s( 23.42%)p 2.42( 56.59%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0476 -0.0221 0.5835 0.0152 -0.4024 -0.0095 0.2504 -0.3217 0.2002 -0.1381 0.1223 -0.1491 30. (0.00003) RY*( 5) C 1 s( 28.36%)p 0.21( 5.98%)d 2.32( 65.66%) 31. (0.00000) RY*( 6) C 1 s( 81.54%)p 0.02( 1.74%)d 0.21( 16.72%) 32. (0.00001) RY*( 7) C 1 s( 3.59%)p 1.45( 5.21%)d25.40( 91.20%) 33. (0.00001) RY*( 8) C 1 s( 1.17%)p 4.92( 5.74%)d79.82( 93.10%) 34. (0.00001) RY*( 9) C 1 s( 0.88%)p 4.41( 3.88%)d99.99( 95.24%) 35. (0.00000) RY*(10) C 1 s( 0.02%)p63.04( 1.47%)d99.99( 98.51%) 36. (0.00059) RY*( 1) H 2 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1582 -0.0892 0.1202 37. (0.00007) RY*( 2) H 2 s( 4.56%)p20.91( 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 0.1960 -0.0893 0.0318 41. (0.00007) RY*( 2) H 3 s( 4.56%)p20.91( 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 0.1361 -0.1596 0.0585 45. (0.00007) RY*( 2) H 4 s( 4.56%)p20.91( 95.44%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00000) RY*( 4) H 4 s( 0.23%)p99.99( 99.77%) 48. (0.00114) RY*( 1) C 5 s( 61.14%)p 0.59( 36.10%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 0.0064 0.2083 -0.0106 -0.3470 -0.0136 -0.4436 -0.0580 -0.0739 0.1228 -0.0306 0.0527 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0003 0.0000 0.0060 0.8076 0.0038 0.5140 -0.0002 -0.0223 0.1434 0.1581 0.1628 -0.0908 -0.0530 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0004 0.0000 0.0029 0.3924 -0.0044 -0.5886 0.0048 0.6453 0.1842 -0.0586 -0.0399 -0.0051 0.2100 51. (0.00016) RY*( 4) C 5 s( 23.42%)p 2.42( 56.59%)d 0.85( 19.98%) 0.0000 0.0306 0.4806 0.0477 0.0099 -0.2614 -0.0164 0.4345 -0.0210 0.5550 -0.1556 -0.1987 0.3304 -0.0825 0.1419 52. (0.00003) RY*( 5) C 5 s( 28.36%)p 0.21( 5.98%)d 2.32( 65.66%) 53. (0.00001) RY*( 6) C 5 s( 2.80%)p 2.35( 6.59%)d32.36( 90.61%) 54. (0.00001) RY*( 7) C 5 s( 3.32%)p 1.32( 4.37%)d27.83( 92.31%) 55. (0.00000) RY*( 8) C 5 s( 79.78%)p 0.02( 1.89%)d 0.23( 18.32%) 56. (0.00000) RY*( 9) C 5 s( 0.24%)p 0.36( 0.09%)d99.99( 99.67%) 57. (0.00001) RY*(10) C 5 s( 1.06%)p 4.80( 5.09%)d88.45( 93.84%) 58. (0.00059) RY*( 1) H 6 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0627 0.1669 0.1250 59. (0.00007) RY*( 2) H 6 s( 4.56%)p20.91( 95.44%) 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 6 s( 0.23%)p99.99( 99.77%) 62. (0.00059) RY*( 1) H 7 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.0343 0.1015 0.1896 63. (0.00007) RY*( 2) H 7 s( 4.56%)p20.91( 95.44%) 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 7 s( 0.23%)p99.99( 99.77%) 66. (0.00059) RY*( 1) H 8 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1226 0.0967 0.1518 67. (0.00007) RY*( 2) H 8 s( 4.56%)p20.91( 95.44%) 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00000) RY*( 4) H 8 s( 0.23%)p99.99( 99.77%) 70. (0.00114) RY*( 1) C 9 s( 61.14%)p 0.59( 36.10%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 -0.0054 -0.1771 -0.0106 -0.3451 0.0141 0.4585 0.0488 -0.0647 -0.1264 -0.0351 0.0619 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0004 0.0000 0.0039 0.5225 -0.0054 -0.7248 -0.0025 -0.3442 0.0226 -0.1792 0.1563 0.0623 0.1489 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0001 0.0000 -0.0056 -0.7511 -0.0022 -0.2973 -0.0038 -0.5142 -0.2367 0.0534 -0.0429 -0.0094 0.1493 73. (0.00016) RY*( 4) C 9 s( 23.42%)p 2.42( 56.59%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0476 -0.0084 0.2216 -0.0163 0.4324 0.0217 -0.5736 0.1313 -0.1742 -0.3399 -0.0945 0.1669 74. (0.00003) RY*( 5) C 9 s( 28.36%)p 0.21( 5.98%)d 2.32( 65.66%) 75. (0.00001) RY*( 6) C 9 s( 1.21%)p 5.25( 6.36%)d76.34( 92.43%) 76. (0.00001) RY*( 7) C 9 s( 3.75%)p 1.31( 4.91%)d24.38( 91.34%) 77. (0.00000) RY*( 8) C 9 s( 79.87%)p 0.02( 1.76%)d 0.23( 18.38%) 78. (0.00000) RY*( 9) C 9 s( 0.63%)p 0.45( 0.28%)d99.99( 99.08%) 79. (0.00001) RY*(10) C 9 s( 1.75%)p 2.70( 4.72%)d53.52( 93.53%) 80. (0.00059) RY*( 1) H 10 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1135 0.1007 -0.1561 81. (0.00007) RY*( 2) H 10 s( 4.56%)p20.91( 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 0.0475 0.1665 -0.1321 85. (0.00007) RY*( 2) H 11 s( 4.56%)p20.91( 95.44%) 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 11 s( 0.23%)p99.99( 99.77%) 88. (0.00059) RY*( 1) H 12 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0251 0.0961 -0.1937 89. (0.00007) RY*( 2) H 12 s( 4.56%)p20.91( 95.44%) 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00000) RY*( 4) H 12 s( 0.23%)p99.99( 99.77%) 92. (0.00114) RY*( 1) C 13 s( 61.14%)p 0.59( 36.10%)d 0.05( 2.76%) 0.0000 -0.0233 0.7795 0.0565 0.0133 0.4342 0.0114 0.3711 0.0057 0.1854 0.1286 0.0642 0.0548 0.0204 -0.0594 93. (0.00094) RY*( 2) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0001 0.0000 0.0046 0.6250 -0.0054 -0.7253 -0.0001 -0.0125 0.0797 -0.1225 0.1095 -0.2123 0.0685 94. (0.00094) RY*( 3) C 13 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0002 0.0000 0.0016 0.2160 0.0015 0.2019 -0.0067 -0.9107 -0.1271 0.1285 0.2147 0.0099 0.0652 95. (0.00016) RY*( 4) C 13 s( 23.42%)p 2.42( 56.59%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0476 0.0206 -0.5437 0.0176 -0.4645 0.0088 -0.2318 0.3460 0.1727 0.1476 0.0547 -0.1597 96. (0.00003) RY*( 5) C 13 s( 28.36%)p 0.21( 5.98%)d 2.32( 65.66%) 97. (0.00000) RY*( 6) C 13 s( 83.30%)p 0.02( 1.61%)d 0.18( 15.10%) 98. (0.00001) RY*( 7) C 13 s( 2.32%)p 1.97( 4.57%)d40.22( 93.11%) 99. (0.00001) RY*( 8) C 13 s( 1.38%)p 4.68( 6.44%)d66.93( 92.18%) 100. (0.00001) RY*( 9) C 13 s( 0.17%)p26.04( 4.54%)d99.99( 95.29%) 101. (0.00000) RY*(10) C 13 s( 0.04%)p23.61( 0.87%)d99.99( 99.09%) 102. (0.00059) RY*( 1) H 14 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.1208 -0.1737 -0.0513 103. (0.00007) RY*( 2) H 14 s( 4.56%)p20.91( 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 -0.1491 -0.1084 -0.1159 107. (0.00007) RY*( 2) H 15 s( 4.56%)p20.91( 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 -0.1870 -0.1082 -0.0275 111. (0.00007) RY*( 2) H 16 s( 4.56%)p20.91( 95.44%) 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00000) RY*( 4) H 16 s( 0.23%)p99.99( 99.77%) 114. (0.00545) RY*( 1) P 17 s( 0.00%)p 1.00( 2.61%)d37.26( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0726 -0.0838 0.0000 -0.0098 -0.0112 0.0000 -0.0765 -0.0882 0.9836 0.0117 -0.0020 -0.0743 -0.0268 115. (0.00545) RY*( 2) P 17 s( 0.00%)p 1.00( 2.61%)d37.25( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0096 0.0109 0.0000 -0.1054 -0.1215 0.0000 0.0045 0.0051 0.0014 0.7136 0.0006 0.3426 -0.5892 116. (0.00545) RY*( 3) P 17 s( 0.00%)p 1.00( 2.61%)d37.25( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0765 -0.0882 0.0000 -0.0038 -0.0044 0.0000 0.0732 0.0844 -0.0001 -0.0323 0.9851 -0.0150 -0.0469 117. (0.00448) RY*( 4) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0730 -0.4321 -0.0005 0.8989 -0.0006 118. (0.00448) RY*( 5) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0349 0.5377 0.0597 0.2562 0.8003 119. (0.00204) RY*( 6) P 17 s(100.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 120. (0.00048) RY*( 7) P 17 s( 0.00%)p 1.00( 98.52%)d 0.02( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0006 0.0000 -0.0116 0.9925 0.0875 0.0002 -0.0841 -0.0072 0.0046 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.52%)d 0.02( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0014 0.0000 0.0000 0.0001 0.0831 -0.0096 0.0875 -0.0115 -0.0002 122. (0.00048) RY*( 9) P 17 s( 0.00%)p 1.00( 98.52%)d 0.02( 1.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.0000 -0.0116 0.9925 0.0000 0.0000 -0.0006 0.0111 0.0876 0.0043 0.0410 -0.0727 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.3020 0.0167 -0.5009 -0.0108 -0.6389 0.0093 0.0051 0.0059 -0.0151 0.0034 -0.0114 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0098 0.0138 0.0141 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.2543 0.0183 -0.4988 -0.0108 0.6609 0.0057 -0.0073 0.0119 0.0141 0.0002 -0.0061 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0035 0.0137 -0.0169 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.6271 0.0159 0.5343 -0.0136 0.2675 0.0068 -0.0158 -0.0066 -0.0067 0.0033 0.0091 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0176 -0.0109 -0.0075 127. (0.04344) BD*( 1) C 1 - P 17 ( 40.44%) 0.6359* C 1 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 -0.6707 0.0123 0.4626 -0.0085 -0.2878 0.0053 0.0209 -0.0130 0.0090 -0.0079 0.0097 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.6683 -0.0010 0.0000 -0.4610 0.0007 0.0000 0.2868 -0.0004 0.0664 -0.0413 0.0285 -0.0252 0.0308 128. (0.00439) BD*( 1) C 5 - H 6 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.2556 -0.0072 -0.4973 0.0144 0.6615 0.0149 -0.0058 0.0066 0.0162 0.0088 -0.0036 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0073 0.0099 -0.0183 129. (0.00439) BD*( 1) C 5 - H 7 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.6724 -0.0061 0.4642 0.0118 -0.2876 0.0175 0.0130 -0.0130 0.0070 -0.0063 0.0023 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0172 -0.0130 0.0044 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.6258 0.0096 -0.5356 -0.0116 -0.2678 -0.0160 0.0158 0.0047 0.0048 0.0071 -0.0092 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0138 0.0147 0.0089 131. (0.04344) BD*( 1) C 5 - P 17 ( 40.44%) 0.6359* C 5 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 0.3004 -0.0055 -0.4994 0.0092 -0.6379 0.0117 0.0101 0.0129 -0.0215 0.0054 -0.0092 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.2994 0.0004 0.0000 0.4977 -0.0007 0.0000 0.6357 -0.0009 0.0321 0.0410 -0.0682 0.0170 -0.0293 132. (0.00439) BD*( 1) C 9 - H 10 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.6713 0.0085 0.4652 0.0118 -0.2885 -0.0165 0.0141 -0.0058 0.0046 -0.0100 0.0088 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0150 -0.0130 0.0094 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.3001 0.0059 -0.4998 0.0144 -0.6406 -0.0155 0.0077 0.0077 -0.0154 0.0082 -0.0025 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0082 0.0100 0.0179 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.6275 -0.0050 -0.5347 -0.0116 -0.2658 0.0180 0.0144 0.0117 0.0081 0.0035 -0.0029 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0160 0.0147 0.0038 135. (0.04344) BD*( 1) C 9 - P 17 ( 40.44%) 0.6359* C 9 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) -0.0002 -0.5020 -0.0171 0.0020 -0.2547 0.0047 -0.4970 0.0091 0.6593 -0.0121 -0.0085 0.0113 0.0221 0.0061 -0.0108 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.2539 -0.0004 0.0000 0.4953 -0.0007 0.0000 -0.6570 0.0009 -0.0271 0.0360 0.0702 0.0195 -0.0345 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.6728 -0.0145 0.4628 -0.0152 -0.2889 -0.0062 0.0158 -0.0078 0.0068 0.0001 0.0086 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0185 -0.0090 0.0079 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.2562 -0.0157 -0.4986 -0.0126 0.6603 -0.0088 -0.0043 0.0047 0.0149 0.0036 -0.0125 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0085 0.0140 -0.0147 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.07%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.3002 -0.0172 -0.5013 -0.0126 -0.6395 -0.0052 0.0078 0.0128 -0.0134 -0.0006 -0.0051 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0047 0.0140 0.0163 139. (0.04344) BD*( 1) C 13 - P 17 ( 40.44%) 0.6359* C 13 s( 25.23%)p 2.96( 74.68%)d 0.00( 0.08%) 0.0002 0.5020 0.0171 -0.0020 -0.6250 0.0115 -0.5338 0.0098 -0.2665 0.0049 0.0225 0.0112 0.0096 0.0036 -0.0104 ( 59.56%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.6228 -0.0009 0.0000 0.5320 -0.0008 0.0000 0.2656 -0.0004 0.0714 0.0357 0.0305 0.0113 -0.0330 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 42.8 121.3 43.8 121.9 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 139.8 63.6 139.9 65.1 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 108.1 220.0 108.3 219.0 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 140.1 62.4 140.9 61.4 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 71.0 325.3 71.9 324.9 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 108.3 220.8 109.0 221.6 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 70.3 325.0 69.5 324.3 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 42.0 121.3 41.2 122.2 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 107.5 220.5 106.5 220.8 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 70.4 325.9 70.2 326.9 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 139.3 62.6 138.4 62.0 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 42.4 120.3 42.3 118.8 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /129. BD*( 1) C 5 - H 7 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 4. BD ( 1) C 1 - P 17 /132. BD*( 1) C 9 - H 10 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 4. BD ( 1) C 1 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 4. BD ( 1) C 1 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 5. BD ( 1) C 5 - H 6 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /133. BD*( 1) C 9 - H 11 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 8. BD ( 1) C 5 - P 17 /138. BD*( 1) C 13 - H 16 1.20 1.06 0.032 8. BD ( 1) C 5 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 10. BD ( 1) C 9 - H 11 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 12. BD ( 1) C 9 - P 17 /125. BD*( 1) C 1 - H 3 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /128. BD*( 1) C 5 - H 6 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /137. BD*( 1) C 13 - H 15 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 13. BD ( 1) C 13 - H 14 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /126. BD*( 1) C 1 - H 4 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 16. BD ( 1) C 13 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 1.20 1.06 0.032 16. BD ( 1) C 13 - P 17 /135. BD*( 1) C 9 - P 17 1.59 0.82 0.032 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.56 10.82 0.069 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.56 10.82 0.069 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.56 10.82 0.069 17. CR ( 1) C 1 /121. RY*( 8) P 17 0.73 10.49 0.078 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 0.66 10.49 0.074 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 /120. RY*( 7) P 17 0.70 10.49 0.077 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 /121. RY*( 8) P 17 0.64 10.49 0.073 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.71 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98386 -0.69146 131(v) 2. BD ( 1) C 1 - H 3 1.98386 -0.69145 135(v) 3. BD ( 1) C 1 - H 4 1.98386 -0.69146 139(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78598 131(g),135(g),139(g),132(v) 136(v),129(v) 5. BD ( 1) C 5 - H 6 1.98386 -0.69146 135(v) 6. BD ( 1) C 5 - H 7 1.98386 -0.69145 127(v) 7. BD ( 1) C 5 - H 8 1.98386 -0.69145 139(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78598 139(g),127(g),135(g),124(v) 133(v),138(v) 9. BD ( 1) C 9 - H 10 1.98386 -0.69146 127(v) 10. BD ( 1) C 9 - H 11 1.98386 -0.69145 131(v) 11. BD ( 1) C 9 - H 12 1.98386 -0.69145 139(v) 12. BD ( 1) C 9 - P 17 1.98030 -0.78597 139(g),127(g),131(g),125(v) 128(v),137(v) 13. BD ( 1) C 13 - H 14 1.98386 -0.69145 127(v) 14. BD ( 1) C 13 - H 15 1.98386 -0.69146 135(v) 15. BD ( 1) C 13 - H 16 1.98386 -0.69146 131(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78598 127(g),135(g),131(g),130(v) 134(v),126(v) 17. CR ( 1) C 1 1.99942 -10.25530 121(v),36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25530 120(v),58(v),62(v),66(v) 19. CR ( 1) C 9 1.99942 -10.25530 120(v),80(v),84(v),88(v) 20. CR ( 1) C 13 1.99942 -10.25530 121(v),102(v),106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.49197 22. CR ( 2) P 17 1.99865 -7.46611 127(g),131(g),135(g),139(g) 23. CR ( 3) P 17 1.99983 -4.96022 24. CR ( 4) P 17 1.99983 -4.96022 25. CR ( 5) P 17 1.99983 -4.96022 26. RY*( 1) C 1 0.00114 0.96547 27. RY*( 2) C 1 0.00094 0.65367 28. RY*( 3) C 1 0.00094 0.65370 29. RY*( 4) C 1 0.00016 0.83852 30. RY*( 5) C 1 0.00003 2.13124 31. RY*( 6) C 1 0.00000 3.57461 32. RY*( 7) C 1 0.00001 1.98887 33. RY*( 8) C 1 0.00001 2.22040 34. RY*( 9) C 1 0.00001 1.75210 35. RY*( 10) C 1 0.00000 2.02445 36. RY*( 1) H 2 0.00059 0.56850 37. RY*( 2) H 2 0.00007 2.06279 38. RY*( 3) H 2 0.00005 2.14035 39. RY*( 4) H 2 0.00000 2.81556 40. RY*( 1) H 3 0.00059 0.56850 41. RY*( 2) H 3 0.00007 2.06280 42. RY*( 3) H 3 0.00005 2.14035 43. RY*( 4) H 3 0.00000 2.81554 44. RY*( 1) H 4 0.00059 0.56852 45. RY*( 2) H 4 0.00007 2.06279 46. RY*( 3) H 4 0.00005 2.14035 47. RY*( 4) H 4 0.00000 2.81554 48. RY*( 1) C 5 0.00114 0.96546 49. RY*( 2) C 5 0.00094 0.65369 50. RY*( 3) C 5 0.00094 0.65368 51. RY*( 4) C 5 0.00016 0.83853 52. RY*( 5) C 5 0.00003 2.13123 53. RY*( 6) C 5 0.00001 2.22518 54. RY*( 7) C 5 0.00001 2.01599 55. RY*( 8) C 5 0.00000 3.54354 56. RY*( 9) C 5 0.00000 1.92223 57. RY*( 10) C 5 0.00001 1.85352 58. RY*( 1) H 6 0.00059 0.56849 59. RY*( 2) H 6 0.00007 2.06281 60. RY*( 3) H 6 0.00005 2.14036 61. RY*( 4) H 6 0.00000 2.81556 62. RY*( 1) H 7 0.00059 0.56853 63. RY*( 2) H 7 0.00007 2.06280 64. RY*( 3) H 7 0.00005 2.14035 65. RY*( 4) H 7 0.00000 2.81554 66. RY*( 1) H 8 0.00059 0.56849 67. RY*( 2) H 8 0.00007 2.06280 68. RY*( 3) H 8 0.00005 2.14035 69. RY*( 4) H 8 0.00000 2.81554 70. RY*( 1) C 9 0.00114 0.96546 71. RY*( 2) C 9 0.00094 0.65369 72. RY*( 3) C 9 0.00094 0.65369 73. RY*( 4) C 9 0.00016 0.83853 74. RY*( 5) C 9 0.00003 2.13120 75. RY*( 6) C 9 0.00001 2.20479 76. RY*( 7) C 9 0.00001 2.08133 77. RY*( 8) C 9 0.00000 3.56311 78. RY*( 9) C 9 0.00000 1.86589 79. RY*( 10) C 9 0.00001 1.84534 80. RY*( 1) H 10 0.00059 0.56849 81. RY*( 2) H 10 0.00007 2.06281 82. RY*( 3) H 10 0.00005 2.14036 83. RY*( 4) H 10 0.00000 2.81556 84. RY*( 1) H 11 0.00059 0.56850 85. RY*( 2) H 11 0.00007 2.06280 86. RY*( 3) H 11 0.00005 2.14035 87. RY*( 4) H 11 0.00000 2.81553 88. RY*( 1) H 12 0.00059 0.56849 89. RY*( 2) H 12 0.00007 2.06281 90. RY*( 3) H 12 0.00005 2.14035 91. RY*( 4) H 12 0.00000 2.81555 92. RY*( 1) C 13 0.00114 0.96546 93. RY*( 2) C 13 0.00094 0.65367 94. RY*( 3) C 13 0.00094 0.65369 95. RY*( 4) C 13 0.00016 0.83853 96. RY*( 5) C 13 0.00003 2.13123 97. RY*( 6) C 13 0.00000 3.61064 98. RY*( 7) C 13 0.00001 1.97969 99. RY*( 8) C 13 0.00001 2.20562 100. RY*( 9) C 13 0.00001 1.75056 101. RY*( 10) C 13 0.00000 2.01394 102. RY*( 1) H 14 0.00059 0.56848 103. RY*( 2) H 14 0.00007 2.06281 104. RY*( 3) H 14 0.00005 2.14035 105. RY*( 4) H 14 0.00000 2.81555 106. RY*( 1) H 15 0.00059 0.56850 107. RY*( 2) H 15 0.00007 2.06280 108. RY*( 3) H 15 0.00005 2.14035 109. RY*( 4) H 15 0.00000 2.81555 110. RY*( 1) H 16 0.00059 0.56850 111. RY*( 2) H 16 0.00007 2.06281 112. RY*( 3) H 16 0.00005 2.14035 113. RY*( 4) H 16 0.00000 2.81555 114. RY*( 1) P 17 0.00545 0.85481 115. RY*( 2) P 17 0.00545 0.85481 116. RY*( 3) P 17 0.00545 0.85481 117. RY*( 4) P 17 0.00448 0.65120 118. RY*( 5) P 17 0.00448 0.65119 119. RY*( 6) P 17 0.00204 0.50092 120. RY*( 7) P 17 0.00048 0.22992 121. RY*( 8) P 17 0.00048 0.22993 122. RY*( 9) P 17 0.00048 0.22993 123. RY*( 10) P 17 0.00000 3.25232 124. BD*( 1) C 1 - H 2 0.00439 0.27758 125. BD*( 1) C 1 - H 3 0.00439 0.27757 126. BD*( 1) C 1 - H 4 0.00439 0.27758 127. BD*( 1) C 1 - P 17 0.04344 0.03204 128. BD*( 1) C 5 - H 6 0.00439 0.27759 129. BD*( 1) C 5 - H 7 0.00439 0.27757 130. BD*( 1) C 5 - H 8 0.00439 0.27757 131. BD*( 1) C 5 - P 17 0.04344 0.03205 132. BD*( 1) C 9 - H 10 0.00439 0.27759 133. BD*( 1) C 9 - H 11 0.00439 0.27757 134. BD*( 1) C 9 - H 12 0.00439 0.27758 135. BD*( 1) C 9 - P 17 0.04344 0.03204 136. BD*( 1) C 13 - H 14 0.00439 0.27758 137. BD*( 1) C 13 - H 15 0.00439 0.27758 138. BD*( 1) C 13 - H 16 0.00439 0.27758 139. BD*( 1) C 13 - P 17 0.04344 0.03204 ------------------------------- Total Lewis 49.72330 ( 99.4466%) Valence non-Lewis 0.22643 ( 0.4529%) Rydberg non-Lewis 0.05027 ( 0.1005%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.8625 -0.0025 -0.0020 -0.0017 5.8742 13.5041 Low frequencies --- 156.7646 191.9007 193.0045 Diagonal vibrational polarizability: 3.5349491 3.5351559 3.5347215 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 -- 156.7629 191.9002 193.0021 Red. masses -- 1.0079 1.0256 1.0256 Frc consts -- 0.0146 0.0223 0.0225 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.01 -0.02 -0.01 2 1 -0.18 -0.21 0.08 -0.09 -0.10 0.01 0.12 0.15 -0.07 3 1 0.07 0.21 0.19 0.05 0.09 0.07 -0.07 -0.18 -0.15 4 1 0.11 0.00 -0.27 0.07 0.00 -0.16 -0.09 -0.03 0.20 5 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.02 0.01 0.00 6 1 -0.26 -0.02 -0.11 -0.09 -0.04 -0.04 0.28 0.03 0.12 7 1 0.18 0.21 -0.08 0.08 0.08 0.00 -0.16 -0.19 0.09 8 1 0.08 -0.20 0.19 0.05 -0.10 0.10 -0.06 0.20 -0.20 9 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 10 1 -0.06 -0.21 -0.18 -0.08 -0.16 -0.13 -0.08 -0.32 -0.29 11 1 0.26 0.01 0.11 0.20 0.04 0.09 0.42 0.01 0.18 12 1 -0.19 0.19 0.07 -0.18 0.18 0.07 -0.29 0.29 0.11 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 14 1 -0.12 0.00 0.27 0.19 0.01 -0.45 -0.04 0.03 0.08 15 1 0.20 -0.20 -0.07 -0.34 0.34 0.12 0.03 -0.03 -0.01 16 1 -0.09 0.20 -0.20 0.14 -0.33 0.33 -0.06 0.06 -0.05 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 -- 193.1164 221.2436 221.3647 Red. masses -- 1.0255 2.3356 2.3354 Frc consts -- 0.0225 0.0674 0.0674 IR Inten -- 0.0001 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.09 0.15 0.02 -0.06 0.02 0.16 2 1 -0.27 -0.32 0.12 0.19 0.17 0.05 0.04 -0.06 0.27 3 1 0.08 0.30 0.27 0.21 0.15 0.06 -0.19 0.09 0.18 4 1 0.16 -0.02 -0.38 -0.01 0.29 -0.03 -0.10 0.03 0.23 5 6 -0.01 -0.01 0.00 -0.05 -0.14 0.09 0.16 -0.01 0.08 6 1 0.35 0.00 0.15 -0.01 -0.29 -0.01 0.23 -0.02 0.10 7 1 -0.26 -0.30 0.11 -0.10 -0.16 0.17 0.15 0.08 0.22 8 1 -0.13 0.26 -0.25 -0.10 -0.14 0.20 0.26 -0.08 0.00 9 6 0.02 0.01 0.02 0.06 -0.14 -0.08 -0.15 -0.02 -0.08 10 1 0.03 0.05 0.04 0.12 -0.13 -0.19 -0.25 -0.12 -0.01 11 1 -0.02 0.02 -0.01 0.03 -0.29 0.02 -0.22 -0.04 -0.09 12 1 0.04 -0.02 0.02 0.12 -0.16 -0.17 -0.17 0.06 -0.22 13 6 0.00 0.01 -0.02 -0.11 0.14 -0.03 0.06 0.01 -0.16 14 1 0.01 0.02 -0.02 -0.02 0.29 0.02 0.09 0.03 -0.22 15 1 -0.01 0.00 -0.04 -0.20 0.14 -0.06 -0.03 -0.08 -0.28 16 1 0.01 0.02 -0.03 -0.22 0.13 -0.07 0.18 0.11 -0.19 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 -- 268.9514 269.2834 269.4851 Red. masses -- 2.4724 2.4732 2.4736 Frc consts -- 0.1054 0.1057 0.1058 IR Inten -- 1.7662 1.7638 1.7677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.05 -0.09 0.10 0.03 -0.10 0.03 0.14 0.06 2 1 -0.16 0.09 -0.14 0.03 0.15 -0.24 0.22 0.11 0.17 3 1 -0.05 0.01 -0.10 0.36 -0.09 -0.10 0.11 0.19 0.13 4 1 -0.06 0.02 -0.11 0.09 0.11 -0.22 -0.14 0.35 0.03 5 6 0.05 0.01 0.14 0.00 0.15 -0.02 0.14 0.00 -0.05 6 1 0.16 -0.08 0.11 -0.06 0.35 0.11 0.18 0.09 0.03 7 1 0.03 0.10 0.34 0.06 0.16 -0.15 0.17 0.11 0.05 8 1 0.15 -0.08 0.10 0.06 0.15 -0.16 0.29 -0.10 -0.20 9 6 0.13 -0.07 -0.03 -0.03 -0.10 0.09 0.07 0.08 0.11 10 1 0.29 0.03 -0.24 -0.01 -0.10 0.06 0.14 0.19 0.12 11 1 0.16 -0.24 0.11 -0.04 -0.14 0.12 0.17 0.25 0.03 12 1 0.20 -0.17 0.01 -0.02 -0.11 0.06 0.04 -0.01 0.37 13 6 0.08 -0.13 -0.01 0.00 0.02 -0.15 -0.12 -0.07 0.00 14 1 -0.04 -0.36 -0.10 0.08 0.10 -0.22 -0.12 -0.05 0.03 15 1 0.19 -0.17 0.00 -0.17 -0.12 -0.32 -0.10 -0.03 0.04 16 1 0.29 -0.08 0.05 0.14 0.15 -0.19 -0.20 -0.11 -0.01 17 15 -0.10 0.08 0.00 -0.05 -0.05 0.11 -0.07 -0.09 -0.07 10 11 12 A A A Frequencies -- 613.8907 754.1526 754.3398 Red. masses -- 3.9133 3.5854 3.5844 Frc consts -- 0.8689 1.2015 1.2017 IR Inten -- 0.0000 4.2171 4.2150 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.14 0.09 -0.07 0.02 -0.07 0.24 -0.18 0.10 2 1 0.19 -0.13 0.08 0.15 -0.05 0.10 0.31 -0.19 0.13 3 1 0.19 -0.13 0.09 -0.10 0.14 0.01 0.27 -0.16 0.13 4 1 0.19 -0.13 0.08 -0.23 0.19 -0.04 0.19 -0.11 0.09 5 6 -0.09 0.15 0.19 -0.12 0.17 0.23 -0.03 -0.01 -0.06 6 1 -0.09 0.14 0.19 -0.12 0.24 0.29 0.12 -0.09 -0.05 7 1 -0.09 0.14 0.18 -0.09 0.21 0.24 -0.04 0.13 0.21 8 1 -0.08 0.15 0.18 -0.07 0.15 0.16 0.13 -0.16 -0.12 9 6 0.08 0.15 -0.20 0.00 -0.06 -0.01 -0.07 -0.04 0.05 10 1 0.07 0.14 -0.19 -0.03 0.00 0.15 0.10 0.10 -0.11 11 1 0.07 0.14 -0.19 0.08 0.19 -0.16 0.04 -0.09 0.14 12 1 0.08 0.14 -0.19 -0.09 -0.06 0.20 -0.02 -0.19 0.23 13 6 -0.19 -0.16 -0.08 0.17 0.10 0.03 0.11 0.15 0.04 14 1 -0.18 -0.15 -0.08 0.21 0.23 0.15 -0.01 -0.06 0.01 15 1 -0.18 -0.15 -0.07 0.16 0.22 0.12 0.28 0.15 0.11 16 1 -0.18 -0.15 -0.08 -0.06 0.00 0.01 0.24 0.12 0.12 17 15 0.00 0.00 0.00 0.02 -0.13 -0.11 -0.15 0.05 -0.08 13 14 15 A A A Frequencies -- 754.4821 821.5163 821.7536 Red. masses -- 3.5832 1.1709 1.1708 Frc consts -- 1.2018 0.4656 0.4658 IR Inten -- 4.2155 0.0002 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.02 -0.01 -0.03 -0.02 -0.02 0.01 0.07 2 1 0.05 -0.13 0.09 0.18 -0.04 0.08 -0.28 0.22 -0.23 3 1 -0.23 0.10 -0.06 0.05 0.05 0.06 0.25 -0.22 -0.02 4 1 0.12 -0.15 0.13 -0.17 0.16 -0.03 0.13 -0.07 -0.12 5 6 -0.01 0.09 0.05 0.06 0.04 0.00 -0.03 0.05 -0.05 6 1 0.02 -0.14 -0.11 -0.05 -0.20 -0.22 0.21 -0.27 -0.19 7 1 -0.10 0.02 0.15 -0.06 -0.21 -0.12 -0.13 0.15 0.38 8 1 -0.12 0.12 0.26 -0.24 0.21 0.34 0.07 -0.14 0.09 9 6 -0.08 -0.18 0.24 -0.01 -0.04 -0.03 0.04 -0.05 -0.02 10 1 -0.13 -0.23 0.28 0.01 0.06 0.10 -0.13 -0.08 0.29 11 1 -0.12 -0.19 0.24 0.11 0.20 -0.15 0.03 0.27 -0.26 12 1 -0.09 -0.14 0.18 -0.08 -0.06 0.22 -0.11 0.08 0.09 13 6 -0.13 -0.10 -0.10 -0.05 0.03 0.05 0.01 -0.01 0.01 14 1 -0.22 -0.18 -0.02 -0.07 -0.18 -0.20 0.06 0.08 0.03 15 1 0.03 0.02 0.06 -0.05 -0.23 -0.15 -0.06 -0.01 -0.02 16 1 -0.24 -0.24 -0.04 0.39 0.24 0.07 -0.05 0.00 -0.03 17 15 0.09 0.11 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 822.0135 971.8003 971.8358 Red. masses -- 1.1709 1.3000 1.3001 Frc consts -- 0.4661 0.7234 0.7234 IR Inten -- 0.0000 0.0007 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.01 0.04 0.02 -0.07 0.03 0.07 0.03 2 1 -0.14 -0.09 0.02 0.15 -0.20 0.15 -0.26 0.05 -0.09 3 1 -0.32 0.07 -0.13 -0.30 0.20 -0.06 -0.12 -0.05 -0.11 4 1 0.23 -0.27 0.17 0.01 -0.06 0.15 0.27 -0.24 0.08 5 6 0.00 0.01 -0.01 -0.08 -0.02 -0.02 0.00 -0.06 0.05 6 1 0.02 -0.04 -0.04 0.10 0.07 0.11 -0.15 0.25 0.22 7 1 -0.02 0.02 0.05 0.00 0.21 0.20 0.12 -0.06 -0.24 8 1 0.00 -0.02 0.03 0.19 -0.21 -0.24 0.01 0.04 -0.17 9 6 -0.06 -0.01 -0.03 0.08 -0.01 0.02 0.00 -0.07 -0.05 10 1 0.19 0.24 -0.18 -0.17 -0.21 0.24 -0.02 0.04 0.16 11 1 0.16 0.05 0.02 -0.10 0.05 -0.11 0.12 0.26 -0.23 12 1 -0.02 -0.23 0.33 -0.01 0.20 -0.21 -0.12 -0.06 0.25 13 6 0.02 -0.05 0.05 -0.04 0.02 0.07 -0.04 0.06 -0.04 14 1 0.27 0.30 0.01 0.00 -0.07 -0.15 -0.24 -0.27 -0.07 15 1 -0.34 -0.15 -0.18 -0.13 -0.22 -0.15 0.25 0.07 0.09 16 1 -0.04 0.12 -0.12 0.28 0.23 0.05 0.13 -0.03 0.11 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 -- 1012.8257 1012.9660 1013.0079 Red. masses -- 1.5945 1.5942 1.5943 Frc consts -- 0.9637 0.9638 0.9639 IR Inten -- 77.6592 77.6454 77.6610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.08 0.03 0.03 0.06 0.05 0.08 -0.01 2 1 -0.25 0.23 -0.20 -0.18 0.07 -0.09 -0.19 -0.09 0.01 3 1 0.22 -0.21 0.00 0.05 -0.13 -0.06 -0.31 0.07 -0.15 4 1 0.08 -0.01 -0.15 0.21 -0.16 0.00 0.23 -0.24 0.17 5 6 -0.05 0.00 0.02 0.08 -0.01 0.06 0.03 0.08 -0.04 6 1 0.02 0.10 0.12 -0.21 0.09 0.02 0.09 -0.28 -0.28 7 1 0.01 0.12 0.09 0.07 -0.24 -0.32 -0.15 -0.06 0.17 8 1 0.06 -0.06 -0.09 -0.19 0.25 0.12 -0.10 0.06 0.31 9 6 -0.06 0.06 0.04 0.08 0.01 0.05 0.01 0.06 0.02 10 1 0.10 0.07 -0.28 -0.17 -0.26 0.17 0.01 -0.04 -0.15 11 1 -0.03 -0.26 0.29 -0.19 -0.07 -0.01 -0.09 -0.15 0.13 12 1 0.12 -0.11 -0.06 0.03 0.23 -0.30 0.10 0.07 -0.23 13 6 -0.06 0.04 0.07 0.04 -0.03 0.06 -0.01 0.07 -0.04 14 1 -0.07 -0.16 -0.22 0.22 0.22 0.01 -0.18 -0.18 -0.01 15 1 -0.04 -0.24 -0.14 -0.22 -0.09 -0.09 0.27 0.11 0.11 16 1 0.36 0.24 0.09 0.00 0.13 -0.08 0.09 -0.06 0.11 17 15 0.06 -0.03 -0.06 -0.07 0.00 -0.07 -0.03 -0.09 0.02 22 23 24 A A A Frequencies -- 1360.1868 1360.3578 1360.5482 Red. masses -- 1.2063 1.2062 1.2062 Frc consts -- 1.3149 1.3151 1.3155 IR Inten -- 20.9821 20.9517 20.9309 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.09 0.06 -0.04 -0.02 0.02 -0.01 2 1 0.02 0.00 0.00 0.32 -0.15 0.31 0.08 -0.06 0.09 3 1 0.02 0.01 0.02 0.45 -0.16 0.01 0.13 -0.04 0.00 4 1 0.00 -0.02 0.01 0.25 -0.39 0.10 0.06 -0.11 0.05 5 6 0.03 -0.05 -0.06 -0.02 0.03 0.04 0.02 -0.03 -0.04 6 1 -0.08 0.31 0.18 0.08 -0.21 -0.11 -0.05 0.20 0.10 7 1 -0.01 0.15 0.33 0.01 -0.09 -0.23 -0.02 0.07 0.21 8 1 -0.25 0.13 0.24 0.17 -0.10 -0.15 -0.14 0.07 0.16 9 6 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.03 0.07 -0.09 10 1 0.04 0.04 -0.02 -0.03 -0.01 0.02 -0.31 -0.19 0.33 11 1 0.02 0.04 -0.02 0.01 -0.02 0.03 -0.08 -0.42 0.24 12 1 -0.01 0.02 -0.05 0.01 -0.03 0.02 -0.01 -0.17 0.46 13 6 -0.07 -0.06 -0.03 -0.04 -0.03 -0.01 0.02 0.02 0.01 14 1 0.19 0.38 0.09 0.09 0.18 0.03 -0.07 -0.11 -0.01 15 1 0.27 0.19 0.28 0.14 0.07 0.12 -0.09 -0.05 -0.09 16 1 0.40 0.18 0.00 0.18 0.07 0.02 -0.11 -0.07 0.01 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 -- 1387.9959 1453.5532 1453.7101 Red. masses -- 1.1842 1.0491 1.0491 Frc consts -- 1.3442 1.3060 1.3063 IR Inten -- 0.0006 0.0001 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.02 -0.01 -0.03 -0.02 -0.02 -0.01 0.03 2 1 -0.19 0.09 -0.19 0.05 0.23 -0.19 0.28 0.17 0.02 3 1 -0.27 0.09 -0.01 0.07 0.31 0.27 -0.22 -0.02 -0.07 4 1 -0.15 0.24 -0.06 0.03 -0.17 0.19 0.18 -0.05 -0.35 5 6 -0.02 0.04 0.05 0.02 -0.01 0.02 -0.02 0.01 -0.01 6 1 0.07 -0.24 -0.13 -0.22 -0.11 -0.15 0.25 0.06 0.13 7 1 0.01 -0.11 -0.26 0.03 0.10 0.15 0.04 -0.01 -0.16 8 1 0.19 -0.10 -0.19 -0.05 0.20 -0.25 -0.01 -0.12 0.21 9 6 0.02 0.04 -0.05 0.01 0.02 0.01 0.03 0.00 0.01 10 1 -0.18 -0.11 0.19 -0.04 -0.19 -0.19 0.11 -0.02 -0.21 11 1 -0.05 -0.25 0.14 -0.15 0.08 -0.12 -0.38 -0.06 -0.14 12 1 0.00 -0.10 0.27 0.06 -0.10 0.11 -0.19 0.14 0.22 13 6 -0.05 -0.04 -0.02 -0.02 0.03 -0.01 0.01 0.01 -0.02 14 1 0.13 0.25 0.05 0.05 0.18 0.11 -0.10 0.05 0.28 15 1 0.18 0.12 0.18 0.12 -0.26 -0.17 -0.14 -0.02 -0.09 16 1 0.26 0.12 0.00 0.05 -0.28 0.26 0.17 -0.12 0.16 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 -- 1453.7991 1461.1088 1461.1990 Red. masses -- 1.0491 1.0433 1.0433 Frc consts -- 1.3064 1.3123 1.3125 IR Inten -- 0.0009 0.0003 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.01 -0.02 -0.02 -0.02 -0.01 0.02 2 1 -0.14 -0.16 0.06 0.01 0.19 -0.17 0.26 0.20 -0.02 3 1 0.07 -0.11 -0.07 0.08 0.27 0.23 -0.18 0.05 0.00 4 1 -0.09 0.08 0.09 0.01 -0.14 0.20 0.17 -0.08 -0.27 5 6 -0.02 -0.03 0.01 -0.01 0.02 -0.02 0.03 0.01 0.00 6 1 0.24 -0.16 0.00 0.12 0.15 0.14 -0.31 0.06 -0.09 7 1 0.27 0.32 -0.12 -0.11 -0.19 -0.10 -0.19 -0.19 0.18 8 1 -0.20 0.21 -0.03 0.11 -0.24 0.24 0.13 -0.05 -0.13 9 6 -0.01 0.03 0.02 0.01 0.02 0.02 -0.03 0.01 0.00 10 1 -0.14 -0.27 -0.15 -0.09 -0.27 -0.23 -0.12 -0.06 0.13 11 1 0.03 0.17 -0.09 -0.13 0.14 -0.15 0.31 0.10 0.08 12 1 0.23 -0.25 0.01 0.13 -0.18 0.11 0.21 -0.18 -0.17 13 6 0.02 -0.01 -0.02 0.01 -0.02 0.02 0.02 -0.01 -0.02 14 1 -0.17 -0.09 0.28 0.00 -0.15 -0.19 -0.16 -0.08 0.28 15 1 -0.28 0.19 0.02 -0.03 0.19 0.15 -0.27 0.17 0.01 16 1 0.18 0.07 -0.01 -0.10 0.25 -0.24 0.18 0.07 0.00 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 -- 1480.7360 1480.7843 1480.8573 Red. masses -- 1.0411 1.0411 1.0411 Frc consts -- 1.3449 1.3450 1.3451 IR Inten -- 25.6181 25.5968 25.6429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 -0.02 -0.03 -0.02 -0.02 0.01 2 1 0.04 0.02 0.00 -0.14 0.10 -0.18 0.28 0.31 -0.11 3 1 0.00 0.01 0.01 0.19 0.26 0.25 -0.17 0.20 0.11 4 1 0.03 -0.03 -0.02 -0.07 -0.12 0.36 0.20 -0.17 -0.19 5 6 0.02 -0.01 0.02 -0.01 0.00 0.00 -0.02 -0.02 0.01 6 1 -0.27 -0.14 -0.19 0.13 0.01 0.06 0.27 -0.16 0.01 7 1 0.02 0.11 0.20 0.03 -0.01 -0.10 0.27 0.31 -0.13 8 1 -0.04 0.22 -0.32 0.00 -0.06 0.09 -0.21 0.20 0.01 9 6 0.03 -0.01 0.00 0.00 -0.02 -0.02 -0.01 0.00 -0.01 10 1 0.14 0.09 -0.13 0.12 0.31 0.23 -0.03 0.09 0.19 11 1 -0.33 -0.13 -0.07 0.10 -0.17 0.15 0.21 -0.04 0.12 12 1 -0.24 0.20 0.19 -0.18 0.23 -0.11 0.04 0.00 -0.13 13 6 0.02 -0.02 0.01 0.02 0.00 -0.02 0.00 0.00 0.02 14 1 -0.08 -0.20 -0.07 -0.16 -0.05 0.32 0.07 -0.05 -0.24 15 1 -0.15 0.29 0.18 -0.27 0.11 -0.04 0.12 0.01 0.07 16 1 -0.01 0.30 -0.25 0.20 0.00 0.07 -0.16 0.08 -0.13 17 15 0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 3063.2372 3063.3070 3063.3274 Red. masses -- 1.0330 1.0330 1.0330 Frc consts -- 5.7113 5.7115 5.7116 IR Inten -- 4.8693 4.8720 4.8701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.03 -0.02 0.01 -0.01 0.01 -0.01 2 1 0.05 -0.08 -0.11 -0.15 0.26 0.33 0.06 -0.10 -0.13 3 1 -0.04 -0.08 0.11 0.13 0.25 -0.34 -0.05 -0.10 0.14 4 1 0.10 0.08 0.04 -0.32 -0.28 -0.14 0.13 0.11 0.05 5 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 0.03 6 1 -0.05 -0.10 0.13 -0.02 -0.04 0.05 0.13 0.27 -0.35 7 1 -0.14 0.09 -0.06 -0.04 0.03 -0.02 0.36 -0.25 0.16 8 1 0.12 0.10 0.05 0.05 0.04 0.02 -0.34 -0.29 -0.14 9 6 0.00 -0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 10 1 -0.14 0.10 -0.06 -0.28 0.19 -0.12 -0.24 0.16 -0.10 11 1 0.06 -0.11 -0.13 0.13 -0.21 -0.27 0.10 -0.17 -0.21 12 1 0.12 0.11 0.05 0.26 0.22 0.11 0.22 0.18 0.09 13 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.39 -0.27 0.17 -0.01 0.01 -0.01 0.00 0.00 0.00 15 1 0.14 0.29 -0.38 -0.01 -0.02 0.02 0.00 0.00 0.00 16 1 -0.18 0.29 0.37 0.01 -0.01 -0.02 0.00 0.01 0.01 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 -- 3065.3704 3156.5991 3156.6518 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7204 6.4916 6.4919 IR Inten -- 0.0004 0.0008 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 0.03 0.03 -0.01 0.01 -0.01 -0.05 2 1 -0.10 0.17 0.22 0.01 -0.01 -0.02 -0.15 0.24 0.30 3 1 0.09 0.17 -0.22 -0.08 -0.17 0.23 -0.09 -0.17 0.22 4 1 -0.21 -0.18 -0.09 -0.23 -0.19 -0.10 0.09 0.08 0.03 5 6 -0.01 0.01 0.02 -0.02 -0.03 0.01 -0.04 0.01 -0.03 6 1 0.09 0.17 -0.22 0.09 0.18 -0.25 -0.05 -0.08 0.11 7 1 0.23 -0.16 0.10 -0.04 0.02 -0.01 0.30 -0.21 0.13 8 1 -0.21 -0.18 -0.09 0.20 0.17 0.09 0.17 0.16 0.07 9 6 0.01 0.01 -0.02 0.03 -0.04 -0.02 0.03 0.02 0.03 10 1 0.22 -0.15 0.09 -0.28 0.19 -0.13 -0.14 0.10 -0.06 11 1 -0.10 0.17 0.21 -0.14 0.24 0.31 0.07 -0.10 -0.13 12 1 -0.21 -0.18 -0.09 0.05 0.03 0.01 -0.26 -0.23 -0.11 13 6 -0.02 -0.01 -0.01 -0.04 0.04 0.01 0.00 -0.02 0.05 14 1 0.22 -0.15 0.09 0.32 -0.22 0.14 -0.16 0.11 -0.06 15 1 0.08 0.16 -0.22 -0.02 -0.01 0.03 0.13 0.25 -0.33 16 1 -0.10 0.16 0.21 0.13 -0.22 -0.29 0.08 -0.14 -0.16 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 -- 3157.0959 3157.1165 3157.1585 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4822 6.4822 6.4823 IR Inten -- 0.0019 0.0029 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.02 -0.02 0.00 0.04 0.03 0.03 -0.01 2 1 0.12 -0.19 -0.24 0.12 -0.21 -0.26 0.00 0.01 0.01 3 1 -0.03 -0.06 0.09 0.11 0.22 -0.28 -0.09 -0.18 0.24 4 1 -0.33 -0.27 -0.14 0.01 0.01 0.01 -0.22 -0.18 -0.10 5 6 -0.05 -0.02 -0.01 -0.01 0.04 -0.04 0.02 0.01 0.00 6 1 0.05 0.11 -0.15 -0.14 -0.27 0.36 -0.04 -0.08 0.11 7 1 0.22 -0.16 0.10 0.32 -0.21 0.13 -0.06 0.05 -0.03 8 1 0.35 0.30 0.15 -0.05 -0.04 -0.03 -0.16 -0.14 -0.07 9 6 0.00 0.01 0.00 0.03 -0.04 -0.02 -0.05 -0.02 -0.03 10 1 0.04 -0.03 0.02 -0.28 0.19 -0.13 0.26 -0.19 0.11 11 1 0.02 -0.04 -0.05 -0.15 0.24 0.32 -0.07 0.10 0.13 12 1 -0.01 -0.01 0.00 0.06 0.04 0.02 0.38 0.32 0.16 13 6 0.04 -0.03 -0.02 0.00 -0.01 0.01 0.00 -0.02 0.05 14 1 -0.28 0.19 -0.12 -0.05 0.04 -0.02 -0.22 0.14 -0.09 15 1 -0.01 -0.04 0.05 0.04 0.07 -0.09 0.14 0.26 -0.34 16 1 -0.14 0.24 0.31 0.02 -0.03 -0.04 0.06 -0.11 -0.12 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 -- 3158.9832 3159.0525 3159.0603 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4944 6.4947 6.4948 IR Inten -- 3.7132 3.7156 3.7150 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.04 -0.02 -0.05 -0.02 -0.03 -0.01 0.04 2 1 -0.12 0.20 0.25 -0.10 0.15 0.20 0.09 -0.15 -0.18 3 1 -0.06 -0.12 0.14 0.05 0.11 -0.15 0.11 0.24 -0.31 4 1 0.10 0.08 0.04 0.35 0.29 0.15 0.10 0.09 0.05 5 6 0.02 -0.01 0.02 -0.05 -0.02 -0.01 0.00 -0.04 0.04 6 1 0.03 0.05 -0.06 0.05 0.11 -0.15 0.14 0.26 -0.35 7 1 -0.20 0.14 -0.08 0.19 -0.14 0.08 -0.27 0.18 -0.11 8 1 -0.11 -0.10 -0.05 0.32 0.28 0.14 0.08 0.06 0.04 9 6 0.04 -0.04 -0.01 -0.04 -0.02 -0.03 0.01 0.00 0.01 10 1 -0.32 0.22 -0.15 0.19 -0.14 0.08 -0.09 0.07 -0.04 11 1 -0.14 0.24 0.32 -0.09 0.13 0.17 0.01 -0.01 -0.01 12 1 0.01 0.00 0.00 0.35 0.30 0.14 -0.08 -0.07 -0.04 13 6 0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.03 0.05 14 1 -0.30 0.20 -0.13 0.03 -0.02 0.01 -0.23 0.16 -0.09 15 1 -0.02 -0.05 0.05 -0.01 -0.02 0.03 0.15 0.28 -0.37 16 1 -0.15 0.27 0.34 -0.01 0.02 0.02 0.07 -0.12 -0.14 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 -- 545.57434 545.58518 545.59312 X 0.99995 0.00919 -0.00307 Y -0.00915 0.99985 0.01473 Z 0.00321 -0.01470 0.99989 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15876 0.15875 0.15875 Rotational constants (GHZ): 3.30797 3.30790 3.30785 Zero-point vibrational energy 400877.5 (Joules/Mol) 95.81203 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 225.55 276.10 277.69 277.85 318.32 (Kelvin) 318.49 386.96 387.44 387.73 883.25 1085.06 1085.33 1085.53 1181.98 1182.32 1182.69 1398.20 1398.25 1457.23 1457.43 1457.49 1957.00 1957.25 1957.52 1997.01 2091.34 2091.56 2091.69 2102.21 2102.34 2130.45 2130.52 2130.62 4407.31 4407.41 4407.44 4410.38 4541.64 4541.71 4542.35 4542.38 4542.44 4545.07 4545.17 4545.18 Zero-point correction= 0.152686 (Hartree/Particle) Thermal correction to Energy= 0.161218 Thermal correction to Enthalpy= 0.162162 Thermal correction to Gibbs Free Energy= 0.121144 Sum of electronic and zero-point Energies= -500.674324 Sum of electronic and thermal Energies= -500.665792 Sum of electronic and thermal Enthalpies= -500.664848 Sum of electronic and thermal Free Energies= -500.705866 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.166 30.308 86.330 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.588 Vibrational 99.388 24.346 20.303 Vibration 1 0.620 1.895 2.588 Vibration 2 0.634 1.851 2.209 Vibration 3 0.635 1.850 2.199 Vibration 4 0.635 1.849 2.198 Vibration 5 0.648 1.809 1.949 Vibration 6 0.648 1.809 1.948 Vibration 7 0.673 1.730 1.603 Vibration 8 0.674 1.730 1.601 Vibration 9 0.674 1.729 1.600 Vibration 10 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.189550D-55 -55.722276 -128.305281 Total V=0 0.322364D+15 14.508346 33.406702 Vib (Bot) 0.384666D-68 -68.414916 -157.531166 Vib (Bot) 1 0.129090D+01 0.110892 0.255338 Vib (Bot) 2 0.104222D+01 0.017958 0.041349 Vib (Bot) 3 0.103585D+01 0.015295 0.035218 Vib (Bot) 4 0.103519D+01 0.015019 0.034583 Vib (Bot) 5 0.893587D+00 -0.048863 -0.112511 Vib (Bot) 6 0.893053D+00 -0.049123 -0.113110 Vib (Bot) 7 0.718958D+00 -0.143297 -0.329953 Vib (Bot) 8 0.717950D+00 -0.143906 -0.331355 Vib (Bot) 9 0.717339D+00 -0.144275 -0.332206 Vib (Bot) 10 0.239754D+00 -0.620234 -1.428142 Vib (V=0) 0.654193D+02 1.815706 4.180817 Vib (V=0) 1 0.188435D+01 0.275161 0.633582 Vib (V=0) 2 0.165595D+01 0.219047 0.504373 Vib (V=0) 3 0.165021D+01 0.217538 0.500901 Vib (V=0) 4 0.164962D+01 0.217383 0.500542 Vib (V=0) 5 0.152396D+01 0.182974 0.421314 Vib (V=0) 6 0.152350D+01 0.182841 0.421007 Vib (V=0) 7 0.137573D+01 0.138533 0.318983 Vib (V=0) 8 0.137490D+01 0.138272 0.318382 Vib (V=0) 9 0.137440D+01 0.138113 0.318017 Vib (V=0) 10 0.105451D+01 0.023051 0.053077 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144258D+06 5.159139 11.879357 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069331 -0.000042383 0.000028725 2 1 0.000012449 -0.000021591 -0.000013312 3 1 0.000001151 -0.000019676 0.000025614 4 1 0.000028947 0.000009845 0.000010899 5 6 -0.000034788 0.000036543 0.000056086 6 1 -0.000010258 -0.000002758 0.000025394 7 1 -0.000023457 0.000020397 -0.000001058 8 1 0.000016012 0.000022743 0.000016696 9 6 0.000022528 0.000050206 -0.000060225 10 1 -0.000011280 0.000024404 -0.000019133 11 1 0.000008127 -0.000008918 -0.000028604 12 1 0.000021079 0.000015204 0.000000788 13 6 -0.000056832 -0.000051689 -0.000028816 14 1 -0.000021829 0.000009963 -0.000012053 15 1 -0.000017008 -0.000022409 0.000014795 16 1 0.000002339 -0.000022460 -0.000021827 17 15 -0.000006512 0.000002580 0.000006031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069331 RMS 0.000027193 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 --- 0.00094 0.00147 0.00148 0.00149 0.00416 Eigenvalues --- 0.00416 0.00713 0.00715 0.00716 0.03869 Eigenvalues --- 0.03869 0.03871 0.03916 0.05228 0.05228 Eigenvalues --- 0.05229 0.06184 0.06184 0.09887 0.09888 Eigenvalues --- 0.09889 0.10171 0.10171 0.10173 0.11144 Eigenvalues --- 0.11145 0.15982 0.15983 0.15987 0.20323 Eigenvalues --- 0.35721 0.35729 0.35736 0.56626 0.64899 Eigenvalues --- 0.64909 0.64919 0.72701 0.72703 0.72705 Eigenvalues --- 0.83485 0.83494 0.83500 0.86489 0.86490 Angle between quadratic step and forces= 70.01 degrees. Linear search not attempted -- first point. TrRot= -0.000010 -0.000008 0.000015 -0.000009 0.000012 -0.000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.66299 0.00007 0.00000 0.00063 0.00064 -2.66235 Y1 1.83594 -0.00004 0.00000 -0.00016 -0.00012 1.83582 Z1 -1.15071 0.00003 0.00000 0.00029 0.00033 -1.15038 X2 -3.39548 0.00001 0.00000 -0.00041 -0.00036 -3.39584 Y2 3.03806 -0.00002 0.00000 -0.00139 -0.00134 3.03672 Z2 0.36160 -0.00001 0.00000 0.00066 0.00072 0.36232 X3 -2.06682 0.00000 0.00000 0.00115 0.00116 -2.06566 Y3 3.02828 -0.00002 0.00000 0.00097 0.00100 3.02929 Z3 -2.72921 0.00003 0.00000 0.00144 0.00148 -2.72773 X4 -4.16539 0.00003 0.00000 0.00130 0.00128 -4.16410 Y4 0.57118 0.00001 0.00000 -0.00002 0.00004 0.57123 Z4 -1.79256 0.00001 0.00000 -0.00130 -0.00124 -1.79379 X5 1.19768 -0.00003 0.00000 -0.00053 -0.00060 1.19708 Y5 -1.98823 0.00004 0.00000 0.00024 0.00021 -1.98802 Z5 -2.52952 0.00006 0.00000 0.00048 0.00048 -2.52904 X6 1.81348 -0.00001 0.00000 -0.00033 -0.00040 1.81307 Y6 -0.81579 0.00000 0.00000 0.00027 0.00023 -0.81556 Z6 -4.11536 0.00003 0.00000 0.00066 0.00066 -4.11471 X7 2.80184 -0.00002 0.00000 -0.00075 -0.00084 2.80101 Y7 -3.09999 0.00002 0.00000 0.00003 -0.00003 -3.10002 Z7 -1.85171 0.00000 0.00000 0.00043 0.00041 -1.85130 X8 -0.28520 0.00002 0.00000 -0.00064 -0.00074 -0.28595 Y8 -3.27250 0.00002 0.00000 0.00055 0.00055 -3.27195 Z8 -3.17798 0.00002 0.00000 0.00040 0.00041 -3.17757 X9 -1.01605 0.00002 0.00000 0.00014 0.00012 -1.01593 Y9 -1.97076 0.00005 0.00000 0.00045 0.00047 -1.97029 Z9 2.62102 -0.00006 0.00000 -0.00033 -0.00030 2.62071 X10 0.57609 -0.00001 0.00000 0.00084 0.00082 0.57690 Y10 -3.08486 0.00002 0.00000 0.00266 0.00264 -3.08222 Z10 3.32288 -0.00002 0.00000 0.00134 0.00135 3.32423 X11 -1.73707 0.00001 0.00000 -0.00236 -0.00234 -1.73940 Y11 -0.78751 -0.00001 0.00000 0.00032 0.00035 -0.78716 Z11 4.15362 -0.00003 0.00000 -0.00151 -0.00148 4.15215 X12 -2.51241 0.00002 0.00000 0.00213 0.00208 -2.51033 Y12 -3.25267 0.00002 0.00000 -0.00151 -0.00147 -3.25414 Z12 1.99944 0.00000 0.00000 -0.00085 -0.00081 1.99863 X13 2.48136 -0.00006 0.00000 -0.00026 -0.00022 2.48114 Y13 2.12301 -0.00005 0.00000 -0.00056 -0.00061 2.12240 Z13 1.05922 -0.00003 0.00000 -0.00042 -0.00044 1.05879 X14 4.09185 -0.00002 0.00000 0.00009 0.00012 4.09197 Y14 1.03202 0.00001 0.00000 -0.00048 -0.00056 1.03146 Z14 1.75550 -0.00001 0.00000 -0.00132 -0.00135 1.75415 X15 3.10398 -0.00002 0.00000 -0.00103 -0.00098 3.10300 Y15 3.31619 -0.00002 0.00000 -0.00020 -0.00027 3.31592 Z15 -0.50839 0.00001 0.00000 -0.00036 -0.00038 -0.50877 X16 1.77522 0.00000 0.00000 0.00025 0.00033 1.77555 Y16 3.32722 -0.00002 0.00000 -0.00100 -0.00104 3.32618 Z16 2.58238 -0.00002 0.00000 0.00006 0.00005 2.58243 X17 0.00000 -0.00001 0.00000 -0.00005 -0.00006 -0.00007 Y17 0.00004 0.00000 0.00000 -0.00003 -0.00004 0.00000 Z17 -0.00002 0.00001 0.00000 0.00008 0.00010 0.00008 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002637 0.001800 NO RMS Displacement 0.000926 0.001200 YES Predicted change in Energy=-2.199786D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-106|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)|MS72 15|03-May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connecti vity integral=grid=ultrafine||[P[CH3]4]+||1,1|C,-1.409196,0.971535,-0. 608928|H,-1.796811,1.607673,0.191353|H,-1.093713,1.602499,-1.444237|H, -2.204227,0.302256,-0.948581|C,0.633784,-1.052124,-1.338563|H,0.95965, -0.431695,-2.177756|H,1.482672,-1.640445,-0.979885|H,-0.150923,-1.7317 33,-1.681714|C,-0.537669,-1.04288,1.386983|H,0.304852,-1.632438,1.7583 94|H,-0.919217,-0.416733,2.198002|H,-1.32951,-1.721238,1.058058|C,1.31 3077,1.123448,0.560517|H,2.165315,0.546121,0.928972|H,1.642556,1.75485 1,-0.26903|H,0.939407,1.760688,1.366536|P,-0.000002,0.000021,-0.000011 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File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 18:16:02 2018.