Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4740. 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 10-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jo416\Year 2\3rdyearlab\JOCD_PCH34_FREQ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ul trafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1/1,7; 99/9=1/99; --------------- JOCD_PCH34_FREQ --------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.38449 1.11295 1.2574 H 0.68551 1.11294 1.2574 H -0.74115 2.12176 1.25741 H -0.74116 0.60855 2.13106 C -0.38449 1.11295 -1.2574 H -0.741 0.60844 -2.13106 H -0.7413 2.12171 -1.2575 H 0.68551 1.11311 -1.25731 C -2.43783 0.38702 0. H -2.79451 -0.11736 -0.87366 H -2.79451 -0.1174 0.87364 H -2.79449 1.39583 0.00002 C -0.38452 -1.06494 0. H 0.68548 -1.06495 -0.00002 H -0.74118 -1.56933 0.87366 H -0.7412 -1.56934 -0.87364 P -0.89783 0.387 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4713 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,17,13) -180.0 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -180.0 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 60.0 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -60.0 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 179.9889 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.0111 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 59.9889 estimate D2E/DX2 ! ! D13 D(7,5,17,1) -60.0111 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 59.9889 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 179.9889 estimate D2E/DX2 ! ! D16 D(8,5,17,1) 59.9889 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 179.9889 estimate D2E/DX2 ! ! D18 D(8,5,17,13) -60.0111 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 179.9988 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 59.9988 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0012 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0012 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 179.9988 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9988 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 59.9988 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.0012 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9988 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -60.001 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 59.9991 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 179.9991 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 59.9991 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 179.9991 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0009 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 179.9991 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -60.0009 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.9991 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384491 1.112953 1.257405 2 1 0 0.685509 1.112940 1.257405 3 1 0 -0.741145 2.121763 1.257405 4 1 0 -0.741163 0.608555 2.131056 5 6 0 -0.384491 1.112953 -1.257405 6 1 0 -0.741004 0.608441 -2.131056 7 1 0 -0.741305 2.121707 -1.257503 8 1 0 0.685509 1.113109 -1.257307 9 6 0 -2.437833 0.387016 0.000000 10 1 0 -2.794505 -0.117364 -0.873662 11 1 0 -2.794505 -0.117401 0.873641 12 1 0 -2.794487 1.395826 0.000021 13 6 0 -0.384517 -1.064935 0.000000 14 1 0 0.685483 -1.064948 -0.000017 15 1 0 -0.741177 -1.569329 0.873660 16 1 0 -0.741203 -1.569339 -0.873643 17 15 0 -0.897833 0.386997 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514810 2.732978 2.732978 3.444315 0.000000 6 H 3.444314 3.710947 3.711039 4.262112 1.070000 7 H 2.733068 3.062379 2.514908 3.711059 1.070000 8 H 2.732888 2.514712 3.062108 3.710927 1.070000 9 C 2.514809 3.444314 2.732977 2.732978 2.514809 10 H 3.444314 4.262112 3.710987 3.710998 2.732967 11 H 2.732987 3.710999 3.062257 2.514820 3.444314 12 H 2.732968 3.710986 2.514799 3.062229 2.732988 13 C 2.514809 2.732977 3.444314 2.732977 2.514809 14 H 2.732985 2.514817 3.710998 3.062254 2.732969 15 H 2.732969 3.062231 3.710986 2.514801 3.444314 16 H 3.444314 3.710996 4.262112 3.710989 2.732985 17 P 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.733067 2.732887 3.444314 0.000000 10 H 2.514896 3.062092 3.711031 1.070000 0.000000 11 H 3.711054 3.710931 4.262112 1.070000 1.747303 12 H 3.062394 2.514722 3.710954 1.070000 1.747303 13 C 2.732887 3.444314 2.733067 2.514810 2.732987 14 H 3.062095 3.711032 2.514898 3.444314 3.710996 15 H 3.710930 4.262112 3.711055 2.732985 3.062269 16 H 2.514719 3.710952 3.062391 2.732970 2.514812 17 P 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732968 3.444314 0.000000 14 H 3.710989 4.262112 1.070000 0.000000 15 H 2.514807 3.710993 1.070000 1.747303 0.000000 16 H 3.062217 3.710992 1.070000 1.747303 1.747303 17 P 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 P 2.148263 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852417 -0.172857 1.270868 2 1 0 1.288521 -1.149928 1.277659 3 1 0 1.628127 0.564046 1.283000 4 1 0 0.232865 -0.052792 2.134952 5 6 0 0.891690 -0.172804 -1.243635 6 1 0 0.299388 -0.052894 -2.126641 7 1 0 1.667285 0.564222 -1.231603 8 1 0 1.327948 -1.149806 -1.236744 9 6 0 -0.627664 1.406251 -0.009774 10 1 0 -1.219911 1.526360 -0.892790 11 1 0 -1.247232 1.526309 0.854299 12 1 0 0.148046 2.143154 0.002379 13 6 0 -1.116443 -1.060590 -0.017460 14 1 0 -0.680337 -2.037660 -0.010686 15 1 0 -1.735984 -0.940535 0.846632 16 1 0 -1.708716 -0.940478 -0.900457 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684126 4.4684121 4.4684107 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 300.4471188510 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= 9.51D-04 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. DSYEVD-2 returned Info= 209 IAlg= 4 N= 139 NDim= 139 NE2= 5452276 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.625342996 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 1.9996 ********************************************************************** 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 -- -77.26879 -10.34924 -10.34924 -10.34924 -10.34923 Alpha occ. eigenvalues -- -6.76735 -4.92661 -4.92661 -4.92661 -1.09643 Alpha occ. eigenvalues -- -0.93469 -0.93469 -0.93469 -0.73055 -0.68489 Alpha occ. eigenvalues -- -0.68489 -0.68489 -0.63861 -0.63861 -0.58714 Alpha occ. eigenvalues -- -0.58714 -0.58714 -0.55761 -0.55761 -0.55761 Alpha virt. eigenvalues -- -0.11727 -0.07835 -0.07835 -0.07835 -0.04974 Alpha virt. eigenvalues -- -0.04974 -0.03226 -0.03226 -0.03225 0.03896 Alpha virt. eigenvalues -- 0.03896 0.03896 0.04890 0.04890 0.04890 Alpha virt. eigenvalues -- 0.14086 0.21231 0.21231 0.21231 0.27822 Alpha virt. eigenvalues -- 0.27822 0.34495 0.42845 0.42846 0.42846 Alpha virt. eigenvalues -- 0.49731 0.49731 0.49732 0.52831 0.52831 Alpha virt. eigenvalues -- 0.56858 0.63200 0.63200 0.63200 0.67140 Alpha virt. eigenvalues -- 0.67140 0.67140 0.69104 0.69104 0.69104 Alpha virt. eigenvalues -- 0.72937 0.79137 0.79137 0.79137 0.79611 Alpha virt. eigenvalues -- 0.79611 1.08408 1.08408 1.08408 1.15484 Alpha virt. eigenvalues -- 1.23951 1.23952 1.23952 1.25955 1.25955 Alpha virt. eigenvalues -- 1.25955 1.41670 1.41670 1.64622 1.64622 Alpha virt. eigenvalues -- 1.64622 1.83553 1.83553 1.83553 1.84303 Alpha virt. eigenvalues -- 1.89005 1.89005 1.89005 1.93953 1.93953 Alpha virt. eigenvalues -- 1.94379 1.94379 1.94379 1.99399 2.16300 Alpha virt. eigenvalues -- 2.16300 2.16300 2.19406 2.19406 2.19406 Alpha virt. eigenvalues -- 2.35145 2.35145 2.35145 2.35814 2.35814 Alpha virt. eigenvalues -- 2.50145 2.50145 2.50145 2.52014 2.68217 Alpha virt. eigenvalues -- 2.68217 2.69662 2.69662 2.69662 2.77096 Alpha virt. eigenvalues -- 2.77096 2.77096 3.00676 3.09278 3.09278 Alpha virt. eigenvalues -- 3.09278 3.24574 3.24574 3.24574 3.26425 Alpha virt. eigenvalues -- 3.26425 3.26425 3.36260 3.36260 3.45621 Alpha virt. eigenvalues -- 4.37820 4.37820 4.37820 4.39352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121785 0.380901 0.380899 0.380901 -0.075335 0.005104 2 H 0.380901 0.474705 -0.010419 -0.010419 -0.007336 0.000108 3 H 0.380899 -0.010419 0.474701 -0.010419 -0.007335 0.000108 4 H 0.380901 -0.010419 -0.010419 0.474705 0.005104 -0.000137 5 C -0.075335 -0.007336 -0.007335 0.005104 5.121781 0.380901 6 H 0.005104 0.000108 0.000108 -0.000137 0.380901 0.474705 7 H -0.007335 -0.000401 0.000901 0.000108 0.380900 -0.010419 8 H -0.007336 0.000901 -0.000401 0.000108 0.380900 -0.010419 9 C -0.075334 0.005104 -0.007336 -0.007335 -0.075335 -0.007335 10 H 0.005104 -0.000137 0.000108 0.000108 -0.007335 0.000901 11 H -0.007336 0.000108 -0.000401 0.000901 0.005104 0.000108 12 H -0.007335 0.000108 0.000901 -0.000401 -0.007336 -0.000401 13 C -0.075335 -0.007335 0.005104 -0.007336 -0.075329 -0.007336 14 H -0.007336 0.000901 0.000108 -0.000401 -0.007336 -0.000401 15 H -0.007335 -0.000401 0.000108 0.000901 0.005104 0.000108 16 H 0.005104 0.000108 -0.000137 0.000108 -0.007336 0.000901 17 P 0.422696 -0.024388 -0.024382 -0.024387 0.422697 -0.024388 7 8 9 10 11 12 1 C -0.007335 -0.007336 -0.075334 0.005104 -0.007336 -0.007335 2 H -0.000401 0.000901 0.005104 -0.000137 0.000108 0.000108 3 H 0.000901 -0.000401 -0.007336 0.000108 -0.000401 0.000901 4 H 0.000108 0.000108 -0.007335 0.000108 0.000901 -0.000401 5 C 0.380900 0.380900 -0.075335 -0.007335 0.005104 -0.007336 6 H -0.010419 -0.010419 -0.007335 0.000901 0.000108 -0.000401 7 H 0.474702 -0.010419 -0.007337 -0.000401 0.000108 0.000901 8 H -0.010419 0.474706 0.005104 0.000108 -0.000137 0.000108 9 C -0.007337 0.005104 5.121774 0.380900 0.380901 0.380902 10 H -0.000401 0.000108 0.380900 0.474704 -0.010419 -0.010419 11 H 0.000108 -0.000137 0.380901 -0.010419 0.474705 -0.010419 12 H 0.000901 0.000108 0.380902 -0.010419 -0.010419 0.474708 13 C 0.005104 -0.007335 -0.075334 -0.007336 -0.007335 0.005104 14 H 0.000108 0.000900 0.005104 0.000108 0.000108 -0.000137 15 H -0.000137 0.000108 -0.007336 -0.000401 0.000901 0.000108 16 H 0.000108 -0.000401 -0.007335 0.000901 -0.000401 0.000108 17 P -0.024382 -0.024388 0.422697 -0.024384 -0.024386 -0.024387 13 14 15 16 17 1 C -0.075335 -0.007336 -0.007335 0.005104 0.422696 2 H -0.007335 0.000901 -0.000401 0.000108 -0.024388 3 H 0.005104 0.000108 0.000108 -0.000137 -0.024382 4 H -0.007336 -0.000401 0.000901 0.000108 -0.024387 5 C -0.075329 -0.007336 0.005104 -0.007336 0.422697 6 H -0.007336 -0.000401 0.000108 0.000901 -0.024388 7 H 0.005104 0.000108 -0.000137 0.000108 -0.024382 8 H -0.007335 0.000900 0.000108 -0.000401 -0.024388 9 C -0.075334 0.005104 -0.007336 -0.007335 0.422697 10 H -0.007336 0.000108 -0.000401 0.000901 -0.024384 11 H -0.007335 0.000108 0.000901 -0.000401 -0.024386 12 H 0.005104 -0.000137 0.000108 0.000108 -0.024387 13 C 5.121744 0.380901 0.380902 0.380903 0.422692 14 H 0.380901 0.474709 -0.010420 -0.010420 -0.024383 15 H 0.380902 -0.010420 0.474713 -0.010420 -0.024387 16 H 0.380903 -0.010420 -0.010420 0.474715 -0.024390 17 P 0.422692 -0.024383 -0.024387 -0.024390 13.246644 Mulliken charges: 1 1 C -0.432477 2 H 0.197891 3 H 0.197891 4 H 0.197890 5 C -0.432479 6 H 0.197891 7 H 0.197891 8 H 0.197891 9 C -0.432469 10 H 0.197890 11 H 0.197889 12 H 0.197888 13 C -0.432443 14 H 0.197885 15 H 0.197883 16 H 0.197883 17 P 0.355206 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161195 5 C 0.161195 9 C 0.161198 13 C 0.161207 17 P 0.355206 Electronic spatial extent (au): = 472.0873 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8598 YY= -31.8598 ZZ= -31.8598 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1298 YYY= -0.6589 ZZZ= -0.0540 XYY= 1.0221 XXY= 0.4307 XXZ= 0.0380 XZZ= -1.1516 YZZ= 0.2283 YYZ= 0.0160 XYZ= 0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -192.2551 YYYY= -186.1893 ZZZZ= -186.6541 XXXY= 2.3598 XXXZ= -0.1784 YYYX= -1.1099 YYYZ= -0.0177 ZZZX= 0.0909 ZZZY= -0.0583 XXYY= -60.7469 XXZZ= -60.2820 YYZZ= -66.3480 XXYZ= 0.0759 YYXZ= 0.0874 ZZXY= -1.2501 N-N= 3.004471188510D+02 E-N=-1.770961500954D+03 KE= 5.008178098361D+02 ******************************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: JOCD_PCH34_FREQ 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) 1.99925 -10.19902 2 C 1 S Val( 2S) 1.16553 -0.52280 3 C 1 S Ryd( 3S) 0.00083 1.34366 4 C 1 S Ryd( 4S) 0.00002 3.98479 5 C 1 px Val( 2p) 1.33034 -0.33540 6 C 1 px Ryd( 3p) 0.00238 0.51907 7 C 1 py Val( 2p) 1.33246 -0.31785 8 C 1 py Ryd( 3p) 0.00216 0.54277 9 C 1 pz Val( 2p) 1.32765 -0.35778 10 C 1 pz Ryd( 3p) 0.00266 0.48883 11 C 1 dxy Ryd( 3d) 0.00056 2.32335 12 C 1 dxz Ryd( 3d) 0.00067 2.32651 13 C 1 dyz Ryd( 3d) 0.00025 1.89061 14 C 1 dx2y2 Ryd( 3d) 0.00052 2.06209 15 C 1 dz2 Ryd( 3d) 0.00037 2.22546 16 H 2 S Val( 1S) 0.69084 -0.07799 17 H 2 S Ryd( 2S) 0.00091 0.52089 18 H 2 px Ryd( 2p) 0.00016 2.30564 19 H 2 py Ryd( 2p) 0.00025 2.77165 20 H 2 pz Ryd( 2p) 0.00016 2.18477 21 H 3 S Val( 1S) 0.69084 -0.07799 22 H 3 S Ryd( 2S) 0.00091 0.52089 23 H 3 px Ryd( 2p) 0.00026 2.56348 24 H 3 py Ryd( 2p) 0.00015 2.51364 25 H 3 pz Ryd( 2p) 0.00016 2.18493 26 H 4 S Val( 1S) 0.69084 -0.07799 27 H 4 S Ryd( 2S) 0.00091 0.52089 28 H 4 px Ryd( 2p) 0.00015 2.41085 29 H 4 py Ryd( 2p) 0.00005 2.18990 30 H 4 pz Ryd( 2p) 0.00038 2.66130 31 C 5 S Cor( 1S) 1.99925 -10.19902 32 C 5 S Val( 2S) 1.16552 -0.52280 33 C 5 S Ryd( 3S) 0.00083 1.34366 34 C 5 S Ryd( 4S) 0.00002 3.98479 35 C 5 px Val( 2p) 1.33014 -0.33713 36 C 5 px Ryd( 3p) 0.00240 0.51673 37 C 5 py Val( 2p) 1.33246 -0.31785 38 C 5 py Ryd( 3p) 0.00216 0.54277 39 C 5 pz Val( 2p) 1.32786 -0.35606 40 C 5 pz Ryd( 3p) 0.00263 0.49117 41 C 5 dxy Ryd( 3d) 0.00055 2.32232 42 C 5 dxz Ryd( 3d) 0.00069 2.32623 43 C 5 dyz Ryd( 3d) 0.00026 1.89168 44 C 5 dx2y2 Ryd( 3d) 0.00051 2.06078 45 C 5 dz2 Ryd( 3d) 0.00035 2.22700 46 H 6 S Val( 1S) 0.69084 -0.07799 47 H 6 S Ryd( 2S) 0.00091 0.52089 48 H 6 px Ryd( 2p) 0.00014 2.39066 49 H 6 py Ryd( 2p) 0.00005 2.18988 50 H 6 pz Ryd( 2p) 0.00038 2.68151 51 H 7 S Val( 1S) 0.69084 -0.07799 52 H 7 S Ryd( 2S) 0.00091 0.52089 53 H 7 px Ryd( 2p) 0.00027 2.56397 54 H 7 py Ryd( 2p) 0.00015 2.51375 55 H 7 pz Ryd( 2p) 0.00015 2.18433 56 H 8 S Val( 1S) 0.69084 -0.07799 57 H 8 S Ryd( 2S) 0.00091 0.52089 58 H 8 px Ryd( 2p) 0.00017 2.30614 59 H 8 py Ryd( 2p) 0.00025 2.77156 60 H 8 pz Ryd( 2p) 0.00016 2.18435 61 C 9 S Cor( 1S) 1.99925 -10.19902 62 C 9 S Val( 2S) 1.16552 -0.52279 63 C 9 S Ryd( 3S) 0.00083 1.34366 64 C 9 S Ryd( 4S) 0.00002 3.98480 65 C 9 px Val( 2p) 1.33135 -0.32702 66 C 9 px Ryd( 3p) 0.00227 0.53039 67 C 9 py Val( 2p) 1.32655 -0.36692 68 C 9 py Ryd( 3p) 0.00277 0.47650 69 C 9 pz Val( 2p) 1.33255 -0.31710 70 C 9 pz Ryd( 3p) 0.00215 0.54379 71 C 9 dxy Ryd( 3d) 0.00050 2.29343 72 C 9 dxz Ryd( 3d) 0.00064 2.36402 73 C 9 dyz Ryd( 3d) 0.00016 1.88556 74 C 9 dx2y2 Ryd( 3d) 0.00036 2.03355 75 C 9 dz2 Ryd( 3d) 0.00070 2.25147 76 H 10 S Val( 1S) 0.69084 -0.07799 77 H 10 S Ryd( 2S) 0.00091 0.52089 78 H 10 px Ryd( 2p) 0.00017 2.40379 79 H 10 py Ryd( 2p) 0.00020 2.19686 80 H 10 pz Ryd( 2p) 0.00021 2.66140 81 H 11 S Val( 1S) 0.69084 -0.07799 82 H 11 S Ryd( 2S) 0.00091 0.52089 83 H 11 px Ryd( 2p) 0.00018 2.42444 84 H 11 py Ryd( 2p) 0.00020 2.19685 85 H 11 pz Ryd( 2p) 0.00020 2.64076 86 H 12 S Val( 1S) 0.69084 -0.07799 87 H 12 S Ryd( 2S) 0.00091 0.52089 88 H 12 px Ryd( 2p) 0.00017 2.54493 89 H 12 py Ryd( 2p) 0.00036 2.53574 90 H 12 pz Ryd( 2p) 0.00005 2.18138 91 C 13 S Cor( 1S) 1.99925 -10.19902 92 C 13 S Val( 2S) 1.16552 -0.52279 93 C 13 S Ryd( 3S) 0.00083 1.34365 94 C 13 S Ryd( 4S) 0.00002 3.98481 95 C 13 px Val( 2p) 1.32876 -0.34849 96 C 13 px Ryd( 3p) 0.00254 0.50138 97 C 13 py Val( 2p) 1.32914 -0.34543 98 C 13 py Ryd( 3p) 0.00250 0.50552 99 C 13 pz Val( 2p) 1.33254 -0.31710 100 C 13 pz Ryd( 3p) 0.00215 0.54379 101 C 13 dxy Ryd( 3d) 0.00074 2.29002 102 C 13 dxz Ryd( 3d) 0.00045 2.35040 103 C 13 dyz Ryd( 3d) 0.00034 1.89917 104 C 13 dx2y2 Ryd( 3d) 0.00012 2.03696 105 C 13 dz2 Ryd( 3d) 0.00070 2.25147 106 H 14 S Val( 1S) 0.69084 -0.07799 107 H 14 S Ryd( 2S) 0.00091 0.52089 108 H 14 px Ryd( 2p) 0.00014 2.29335 109 H 14 py Ryd( 2p) 0.00038 2.78739 110 H 14 pz Ryd( 2p) 0.00005 2.18131 111 H 15 S Val( 1S) 0.69084 -0.07799 112 H 15 S Ryd( 2S) 0.00091 0.52089 113 H 15 px Ryd( 2p) 0.00025 2.43088 114 H 15 py Ryd( 2p) 0.00012 2.19049 115 H 15 pz Ryd( 2p) 0.00020 2.64068 116 H 16 S Val( 1S) 0.69084 -0.07799 117 H 16 S Ryd( 2S) 0.00091 0.52090 118 H 16 px Ryd( 2p) 0.00025 2.41007 119 H 16 py Ryd( 2p) 0.00012 2.19050 120 H 16 pz Ryd( 2p) 0.00021 2.66149 121 P 17 S Cor( 1S) 2.00000 -76.14375 122 P 17 S Cor( 2S) 1.99789 -7.55031 123 P 17 S Val( 3S) 0.77179 -0.36301 124 P 17 S Ryd( 4S) 0.00132 0.72301 125 P 17 S Ryd( 5S) 0.00002 2.81535 126 P 17 px Cor( 2p) 1.99969 -4.90476 127 P 17 px Val( 3p) 0.72778 -0.15467 128 P 17 px Ryd( 4p) 0.00056 0.25704 129 P 17 py Cor( 2p) 1.99969 -4.90476 130 P 17 py Val( 3p) 0.72778 -0.15467 131 P 17 py Ryd( 4p) 0.00056 0.25704 132 P 17 pz Cor( 2p) 1.99969 -4.90476 133 P 17 pz Val( 3p) 0.72778 -0.15467 134 P 17 pz Ryd( 4p) 0.00056 0.25704 135 P 17 dxy Ryd( 3d) 0.01762 0.88731 136 P 17 dxz Ryd( 3d) 0.01828 0.90892 137 P 17 dyz Ryd( 3d) 0.00965 0.62722 138 P 17 dx2y2 Ryd( 3d) 0.01265 0.72525 139 P 17 dz2 Ryd( 3d) 0.01631 0.84449 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 -1.16562 1.99925 5.15598 0.01039 7.16562 H 2 0.30768 0.00000 0.69084 0.00149 0.69232 H 3 0.30768 0.00000 0.69084 0.00149 0.69232 H 4 0.30768 0.00000 0.69084 0.00149 0.69232 C 5 -1.16562 1.99925 5.15598 0.01039 7.16562 H 6 0.30768 0.00000 0.69084 0.00149 0.69232 H 7 0.30768 0.00000 0.69084 0.00149 0.69232 H 8 0.30768 0.00000 0.69084 0.00149 0.69232 C 9 -1.16562 1.99925 5.15597 0.01039 7.16562 H 10 0.30768 0.00000 0.69084 0.00149 0.69232 H 11 0.30768 0.00000 0.69084 0.00149 0.69232 H 12 0.30767 0.00000 0.69084 0.00149 0.69233 C 13 -1.16561 1.99925 5.15597 0.01039 7.16561 H 14 0.30768 0.00000 0.69084 0.00149 0.69232 H 15 0.30767 0.00000 0.69084 0.00149 0.69233 H 16 0.30767 0.00000 0.69084 0.00149 0.69233 P 17 1.97036 9.99696 2.95513 0.07754 13.02964 ======================================================================= * Total * 1.00000 17.99397 31.86907 0.13696 50.00000 Natural Population -------------------------------------------------------- Core 17.99397 ( 99.9665% of 18) Valence 31.86907 ( 99.5908% of 32) Natural Minimal Basis 49.86304 ( 99.7261% of 50) Natural Rydberg Basis 0.13696 ( 0.2739% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.17)2p( 3.99)3p( 0.01) H 2 1S( 0.69) H 3 1S( 0.69) H 4 1S( 0.69) C 5 [core]2S( 1.17)2p( 3.99)3p( 0.01) H 6 1S( 0.69) H 7 1S( 0.69) H 8 1S( 0.69) C 9 [core]2S( 1.17)2p( 3.99)3p( 0.01) H 10 1S( 0.69) H 11 1S( 0.69) H 12 1S( 0.69) C 13 [core]2S( 1.17)2p( 3.99)3p( 0.01) H 14 1S( 0.69) H 15 1S( 0.69) H 16 1S( 0.69) P 17 [core]3S( 0.77)3p( 2.18)3d( 0.07) 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 49.54638 0.45362 9 16 0 0 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 17 -------------------------------------------------------- Core 17.99399 ( 99.967% of 18) Valence Lewis 31.55239 ( 98.601% of 32) ================== ============================ Total Lewis 49.54638 ( 99.093% of 50) ----------------------------------------------------- Valence non-Lewis 0.35508 ( 0.710% of 50) Rydberg non-Lewis 0.09854 ( 0.197% of 50) ================== ============================ Total non-Lewis 0.45362 ( 0.907% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97076) BD ( 1) C 1 - H 2 ( 65.27%) 0.8079* C 1 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) 0.0001 -0.4702 0.0040 0.0003 -0.3780 -0.0113 0.7956 -0.0083 -0.0429 -0.0245 0.0086 0.0010 -0.0087 0.0141 0.0073 ( 34.73%) 0.5893* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0022 0.0112 -0.0183 0.0051 2. (1.97076) BD ( 1) C 1 - H 3 ( 65.27%) 0.8079* C 1 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) -0.0001 0.4702 -0.0040 -0.0003 0.6527 0.0072 0.5911 -0.0121 0.0473 0.0244 0.0161 -0.0041 -0.0075 -0.0040 -0.0074 ( 34.73%) 0.5893* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0022 -0.0173 -0.0126 -0.0051 3. (1.97076) BD ( 1) C 1 - H 4 ( 65.27%) 0.8079* C 1 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) 0.0001 -0.4702 0.0040 0.0003 0.4762 -0.0239 -0.0921 0.0048 -0.7366 -0.0143 0.0047 0.0155 -0.0030 -0.0115 -0.0012 ( 34.73%) 0.5893* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0022 -0.0079 0.0015 0.0205 4. (1.97582) BD ( 1) C 1 - P 17 ( 64.30%) 0.8019* C 1 s( 33.56%)p 1.98( 66.41%)d 0.00( 0.03%) 0.0003 0.5793 0.0057 0.0007 -0.4511 -0.0012 0.0915 0.0002 -0.6725 -0.0018 -0.0019 0.0143 -0.0029 0.0046 0.0094 ( 35.70%) 0.5975* P 17 s( 25.00%)p 2.95( 73.77%)d 0.05( 1.23%) 0.0000 -0.0002 0.5000 0.0004 0.0000 0.0001 0.4754 -0.0002 0.0000 -0.0964 0.0000 0.0001 0.7088 -0.0004 -0.0119 0.0877 -0.0178 0.0282 0.0578 5. (1.97076) BD ( 1) C 5 - H 6 ( 65.27%) 0.8079* C 5 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) -0.0001 0.4702 -0.0040 -0.0003 -0.4530 0.0243 0.0919 -0.0048 -0.7511 -0.0135 -0.0046 0.0157 -0.0032 0.0110 0.0020 ( 34.73%) 0.5893* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0022 0.0072 -0.0015 0.0208 6. (1.97076) BD ( 1) C 5 - H 7 ( 65.27%) 0.8079* C 5 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) -0.0001 0.4702 -0.0040 -0.0003 0.6538 0.0080 0.5912 -0.0121 -0.0269 -0.0242 0.0159 0.0044 0.0080 -0.0041 -0.0072 ( 34.73%) 0.5893* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0022 -0.0175 -0.0126 0.0046 7. (1.97076) BD ( 1) C 5 - H 8 ( 65.27%) 0.8079* C 5 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) 0.0001 -0.4702 0.0040 0.0003 -0.3792 -0.0120 0.7956 -0.0083 0.0311 0.0241 0.0084 -0.0010 0.0089 0.0142 0.0073 ( 34.73%) 0.5893* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0022 0.0113 -0.0183 -0.0047 8. (1.97582) BD ( 1) C 5 - P 17 ( 64.30%) 0.8019* C 5 s( 33.56%)p 1.98( 66.41%)d 0.00( 0.03%) 0.0003 0.5793 0.0057 0.0007 -0.4718 -0.0013 0.0914 0.0002 0.6581 0.0018 -0.0020 -0.0147 0.0028 0.0051 0.0087 ( 35.70%) 0.5975* P 17 s( 25.00%)p 2.95( 73.77%)d 0.05( 1.23%) 0.0000 -0.0002 0.5000 0.0004 0.0000 0.0001 0.4973 -0.0003 0.0000 -0.0964 0.0000 -0.0001 -0.6936 0.0003 -0.0125 -0.0897 0.0174 0.0310 0.0530 9. (1.97076) BD ( 1) C 9 - H 10 ( 65.27%) 0.8079* C 9 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) 0.0001 -0.4702 0.0040 0.0003 0.4977 0.0051 -0.1386 -0.0258 0.7147 -0.0104 -0.0018 -0.0143 -0.0057 -0.0021 -0.0126 ( 34.73%) 0.5893* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0022 -0.0131 0.0076 -0.0160 10. (1.97076) BD ( 1) C 9 - H 11 ( 65.27%) 0.8079* C 9 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) 0.0001 -0.4702 0.0040 0.0003 0.5198 0.0047 -0.1386 -0.0258 -0.6988 0.0105 -0.0020 0.0149 0.0057 -0.0026 -0.0118 ( 34.73%) 0.5893* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0022 -0.0136 0.0076 0.0156 11. (1.97076) BD ( 1) C 9 - H 12 ( 65.27%) 0.8079* C 9 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) -0.0001 0.4702 -0.0040 -0.0003 0.6091 -0.0214 0.6376 0.0184 0.0095 -0.0003 0.0129 0.0005 0.0002 0.0104 -0.0113 ( 34.73%) 0.5893* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0022 -0.0116 -0.0188 -0.0002 12. (1.97582) BD ( 1) C 9 - P 17 ( 64.30%) 0.8019* C 9 s( 33.56%)p 1.98( 66.41%)d 0.00( 0.03%) 0.0003 0.5793 0.0057 0.0007 0.3321 0.0009 -0.7441 -0.0020 0.0052 0.0000 -0.0117 0.0001 -0.0002 -0.0105 -0.0091 ( 35.70%) 0.5975* P 17 s( 25.00%)p 2.95( 73.77%)d 0.05( 1.23%) 0.0000 -0.0002 0.5000 0.0004 0.0000 0.0000 -0.3501 0.0002 0.0001 0.7843 -0.0004 0.0000 -0.0055 0.0000 -0.0714 0.0005 -0.0011 -0.0641 -0.0554 13. (1.97076) BD ( 1) C 13 - H 14 ( 65.27%) 0.8079* C 13 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) 0.0001 -0.4702 0.0040 0.0003 -0.3200 0.0268 0.8218 0.0089 -0.0050 0.0004 0.0165 -0.0003 0.0003 0.0017 0.0113 ( 34.73%) 0.5893* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0022 0.0035 -0.0218 0.0001 14. (1.97076) BD ( 1) C 13 - H 15 ( 65.27%) 0.8079* C 13 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) 0.0001 -0.4702 0.0040 0.0003 0.5341 0.0142 -0.0659 0.0220 -0.6986 0.0107 0.0032 0.0117 -0.0108 -0.0005 -0.0119 ( 34.73%) 0.5893* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0022 -0.0155 -0.0019 0.0155 15. (1.97076) BD ( 1) C 13 - H 16 ( 65.27%) 0.8079* C 13 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) 0.0001 -0.4702 0.0040 0.0003 0.5121 0.0145 -0.0659 0.0220 0.7149 -0.0102 0.0028 -0.0110 0.0109 -0.0001 -0.0125 ( 34.73%) 0.5893* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0022 -0.0150 -0.0019 -0.0160 16. (1.97582) BD ( 1) C 13 - P 17 ( 64.30%) 0.8019* C 13 s( 33.56%)p 1.98( 66.41%)d 0.00( 0.03%) 0.0003 0.5793 0.0057 0.0007 0.5908 0.0016 0.5612 0.0015 0.0092 0.0000 0.0157 0.0003 0.0002 0.0008 -0.0091 ( 35.70%) 0.5975* P 17 s( 25.00%)p 2.95( 73.77%)d 0.05( 1.23%) 0.0000 -0.0002 0.5000 0.0004 0.0000 -0.0001 -0.6227 0.0003 -0.0001 -0.5915 0.0003 0.0000 -0.0097 0.0000 0.0958 0.0016 0.0015 0.0049 -0.0554 17. (1.99926) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99926) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99926) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99926) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0003 0.0000 0.0000 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. (1.99789) CR ( 2) P 17 s(100.00%) 0.0000 1.0000 0.0004 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. (1.99969) CR ( 3) P 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 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. (1.99969) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99969) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00206) RY*( 1) C 1 s( 0.00%)p 1.00( 93.34%)d 0.07( 6.66%) 0.0000 0.0000 0.0000 0.0000 0.0141 0.8016 -0.0002 -0.0091 -0.0095 -0.5389 -0.0250 -0.1361 0.0061 -0.0263 0.2161 27. (0.00206) RY*( 2) C 1 s( 0.00%)p 1.00( 93.34%)d 0.07( 6.66%) 0.0000 0.0000 0.0000 0.0000 0.0012 0.0680 0.0169 0.9598 0.0015 0.0850 -0.2049 -0.0054 -0.1290 -0.0825 -0.0335 28. (0.00093) RY*( 3) C 1 s( 62.68%)p 0.56( 35.16%)d 0.03( 2.16%) 0.0000 -0.0191 0.7891 -0.0618 -0.0072 0.3281 0.0015 -0.0666 -0.0107 0.4892 0.0158 -0.1164 0.0236 -0.0374 -0.0767 29. (0.00033) RY*( 4) C 1 s( 37.35%)p 1.65( 61.48%)d 0.03( 1.17%) 0.0000 0.0285 0.5837 0.1790 0.0134 -0.4338 -0.0027 0.0880 0.0199 -0.6467 0.0117 -0.0857 0.0174 -0.0276 -0.0565 30. (0.00002) RY*( 5) C 1 s( 4.77%)p 0.03( 0.15%)d19.93( 95.08%) 31. (0.00001) RY*( 6) C 1 s( 0.03%)p99.99( 4.48%)d99.99( 95.49%) 32. (0.00002) RY*( 7) C 1 s( 0.40%)p 2.78( 1.12%)d99.99( 98.48%) 33. (0.00001) RY*( 8) C 1 s( 0.04%)p37.67( 1.57%)d99.99( 98.39%) 34. (0.00000) RY*( 9) C 1 s( 94.84%)p 0.03( 3.20%)d 0.02( 1.96%) 35. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 6.20%)d15.12( 93.80%) 36. (0.00094) RY*( 1) H 2 s( 96.78%)p 0.03( 3.22%) -0.0030 0.9838 -0.0744 -0.0475 -0.1562 37. (0.00015) RY*( 2) H 2 s( 3.07%)p31.62( 96.93%) 0.0085 0.1749 0.4954 0.0523 0.8492 38. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 39. (0.00001) RY*( 4) H 2 s( 0.20%)p99.99( 99.80%) 40. (0.00094) RY*( 1) H 3 s( 96.78%)p 0.03( 3.22%) -0.0030 0.9838 -0.0505 0.0732 -0.1558 41. (0.00015) RY*( 2) H 3 s( 3.07%)p31.62( 96.93%) 0.0085 0.1749 0.4371 -0.2423 0.8483 42. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 43. (0.00001) RY*( 4) H 3 s( 0.20%)p99.99( 99.80%) 44. (0.00094) RY*( 1) H 4 s( 96.78%)p 0.03( 3.22%) -0.0030 0.9838 -0.1487 0.0298 -0.0959 45. (0.00015) RY*( 2) H 4 s( 3.07%)p31.62( 96.93%) 0.0085 0.1749 0.6769 -0.1363 0.7019 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00001) RY*( 4) H 4 s( 0.20%)p99.99( 99.80%) 48. (0.00206) RY*( 1) C 5 s( 0.00%)p 1.00( 93.34%)d 0.07( 6.66%) 0.0000 0.0000 0.0000 0.0000 0.0138 0.7844 -0.0002 -0.0094 0.0099 0.5637 -0.0248 0.1234 -0.0069 -0.0303 0.2231 49. (0.00206) RY*( 2) C 5 s( 0.00%)p 1.00( 93.34%)d 0.07( 6.66%) 0.0000 0.0000 0.0000 0.0000 0.0012 0.0708 0.0169 0.9598 -0.0015 -0.0826 -0.2089 0.0046 0.1225 -0.0827 -0.0332 50. (0.00093) RY*( 3) C 5 s( 62.68%)p 0.56( 35.16%)d 0.03( 2.16%) 0.0000 -0.0191 0.7891 -0.0618 -0.0075 0.3433 0.0015 -0.0665 0.0105 -0.4787 0.0165 0.1191 -0.0231 -0.0411 -0.0703 51. (0.00033) RY*( 4) C 5 s( 37.35%)p 1.65( 61.47%)d 0.03( 1.17%) 0.0000 0.0285 0.5837 0.1790 0.0140 -0.4538 -0.0027 0.0879 -0.0195 0.6329 0.0122 0.0877 -0.0170 -0.0303 -0.0518 52. (0.00002) RY*( 5) C 5 s( 4.69%)p 0.03( 0.16%)d20.27( 95.15%) 53. (0.00001) RY*( 6) C 5 s( 0.03%)p99.99( 4.63%)d99.99( 95.35%) 54. (0.00002) RY*( 7) C 5 s( 0.48%)p 2.33( 1.12%)d99.99( 98.40%) 55. (0.00001) RY*( 8) C 5 s( 0.04%)p36.40( 1.41%)d99.99( 98.55%) 56. (0.00000) RY*( 9) C 5 s( 94.84%)p 0.03( 3.20%)d 0.02( 1.96%) 57. (0.00000) RY*(10) C 5 s( 0.00%)p 1.00( 6.20%)d15.12( 93.80%) 58. (0.00094) RY*( 1) H 6 s( 96.78%)p 0.03( 3.22%) -0.0030 0.9838 -0.1517 0.0297 0.0912 59. (0.00015) RY*( 2) H 6 s( 3.07%)p31.62( 96.93%) 0.0085 0.1749 0.6984 -0.1363 -0.6804 60. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 61. (0.00001) RY*( 4) H 6 s( 0.20%)p99.99( 99.80%) 62. (0.00094) RY*( 1) H 7 s( 96.78%)p 0.03( 3.22%) -0.0030 0.9838 -0.0553 0.0732 0.1542 63. (0.00015) RY*( 2) H 7 s( 3.07%)p31.63( 96.93%) 0.0085 0.1749 0.4633 -0.2423 -0.8342 64. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 65. (0.00001) RY*( 4) H 7 s( 0.20%)p99.99( 99.80%) 66. (0.00094) RY*( 1) H 8 s( 96.78%)p 0.03( 3.22%) -0.0030 0.9838 -0.0792 -0.0475 0.1538 67. (0.00015) RY*( 2) H 8 s( 3.07%)p31.62( 96.93%) 0.0085 0.1749 0.5217 0.0523 -0.8333 68. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 69. (0.00001) RY*( 4) H 8 s( 0.20%)p99.99( 99.80%) 70. (0.00206) RY*( 1) C 9 s( 0.00%)p 1.00( 93.34%)d 0.07( 6.66%) 0.0000 0.0000 0.0000 0.0000 0.0155 0.8821 0.0069 0.3937 0.0000 0.0005 -0.1969 -0.0032 -0.0008 0.1361 0.0964 71. (0.00206) RY*( 2) C 9 s( 0.00%)p 1.00( 93.34%)d 0.07( 6.66%) 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0030 0.0001 0.0054 0.0170 0.9660 -0.0001 0.1964 -0.1672 -0.0012 0.0066 72. (0.00093) RY*( 3) C 9 s( 62.68%)p 0.56( 35.16%)d 0.03( 2.16%) 0.0000 -0.0191 0.7891 -0.0618 0.0053 -0.2416 -0.0118 0.5413 0.0001 -0.0038 0.0948 -0.0007 0.0015 0.0851 0.0735 73. (0.00033) RY*( 4) C 9 s( 37.35%)p 1.65( 61.47%)d 0.03( 1.17%) 0.0000 0.0285 0.5837 0.1790 -0.0098 0.3194 0.0221 -0.7156 -0.0002 0.0050 0.0698 -0.0005 0.0011 0.0626 0.0542 74. (0.00002) RY*( 5) C 9 s( 3.90%)p 0.06( 0.22%)d24.59( 95.88%) 75. (0.00001) RY*( 6) C 9 s( 0.00%)p 1.00( 4.01%)d23.91( 95.99%) 76. (0.00002) RY*( 7) C 9 s( 1.25%)p 0.36( 0.45%)d78.95( 98.30%) 77. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 2.69%)d36.14( 97.31%) 78. (0.00000) RY*( 9) C 9 s( 0.00%)p 1.00( 6.15%)d15.27( 93.85%) 79. (0.00000) RY*(10) C 9 s( 94.94%)p 0.03( 3.20%)d 0.02( 1.86%) 80. (0.00094) RY*( 1) H 10 s( 96.78%)p 0.03( 3.22%) -0.0030 0.9838 0.0357 -0.1649 -0.0610 81. (0.00015) RY*( 2) H 10 s( 3.07%)p31.62( 96.93%) 0.0085 0.1749 -0.3182 0.9203 0.1452 82. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 83. (0.00001) RY*( 4) H 10 s( 0.20%)p99.99( 99.80%) 84. (0.00094) RY*( 1) H 11 s( 96.78%)p 0.03( 3.22%) -0.0030 0.9838 0.0338 -0.1649 0.0620 85. (0.00015) RY*( 2) H 11 s( 3.07%)p31.62( 96.93%) 0.0085 0.1749 -0.3135 0.9203 -0.1551 86. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 87. (0.00001) RY*( 4) H 11 s( 0.20%)p99.99( 99.80%) 88. (0.00094) RY*( 1) H 12 s( 96.78%)p 0.03( 3.22%) -0.0030 0.9838 0.1320 -0.1215 0.0021 89. (0.00015) RY*( 2) H 12 s( 3.07%)p31.62( 96.93%) 0.0085 0.1749 -0.5533 0.8143 -0.0086 90. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 91. (0.00001) RY*( 4) H 12 s( 0.20%)p99.99( 99.80%) 92. (0.00206) RY*( 1) C 13 s( 0.00%)p 1.00( 93.34%)d 0.07( 6.66%) 0.0000 0.0000 0.0000 0.0000 -0.0117 -0.6653 0.0123 0.7004 0.0000 -0.0004 -0.0436 0.0015 0.0002 -0.2353 -0.0964 93. (0.00206) RY*( 2) C 13 s( 0.00%)p 1.00( 93.34%)d 0.07( 6.66%) 0.0000 0.0000 -0.0001 0.0000 -0.0001 -0.0082 -0.0001 -0.0072 0.0170 0.9659 -0.0008 0.2453 0.0795 -0.0014 0.0076 94. (0.00093) RY*( 3) C 13 s( 62.68%)p 0.56( 35.16%)d 0.03( 2.16%) 0.0000 -0.0191 0.7891 -0.0618 0.0094 -0.4298 0.0089 -0.4082 0.0001 -0.0066 -0.1272 -0.0021 -0.0020 -0.0065 0.0735 95. (0.00033) RY*( 4) C 13 s( 37.35%)p 1.65( 61.47%)d 0.03( 1.17%) 0.0000 0.0285 0.5837 0.1790 -0.0175 0.5681 -0.0166 0.5397 -0.0003 0.0089 -0.0937 -0.0015 -0.0015 -0.0048 0.0541 96. (0.00002) RY*( 5) C 13 s( 3.91%)p 0.06( 0.22%)d24.55( 95.88%) 97. (0.00001) RY*( 6) C 13 s( 0.00%)p 1.00( 0.62%)d99.99( 99.38%) 98. (0.00002) RY*( 7) C 13 s( 1.24%)p 0.36( 0.45%)d79.39( 98.31%) 99. (0.00000) RY*( 8) C 13 s( 94.94%)p 0.03( 3.20%)d 0.02( 1.86%) 100. (0.00000) RY*( 9) C 13 s( 0.00%)p 1.00( 6.15%)d15.27( 93.85%) 101. (0.00001) RY*(10) C 13 s( 0.00%)p 1.00( 6.09%)d15.42( 93.91%) 102. (0.00094) RY*( 1) H 14 s( 96.78%)p 0.03( 3.22%) -0.0030 0.9838 0.1684 0.0620 0.0026 103. (0.00015) RY*( 2) H 14 s( 3.07%)p31.62( 96.93%) 0.0085 0.1749 -0.8220 -0.5418 -0.0129 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00001) RY*( 4) H 14 s( 0.20%)p99.99( 99.80%) 106. (0.00094) RY*( 1) H 15 s( 96.78%)p 0.03( 3.22%) -0.0030 0.9838 0.0941 0.1392 0.0630 107. (0.00015) RY*( 2) H 15 s( 3.07%)p31.62( 96.93%) 0.0085 0.1749 -0.6406 -0.7303 -0.1602 108. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 109. (0.00001) RY*( 4) H 15 s( 0.20%)p99.99( 99.80%) 110. (0.00094) RY*( 1) H 16 s( 96.78%)p 0.03( 3.22%) -0.0030 0.9838 0.0960 0.1392 -0.0600 111. (0.00015) RY*( 2) H 16 s( 3.07%)p31.62( 96.93%) 0.0085 0.1749 -0.6453 -0.7303 0.1401 112. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 113. (0.00001) RY*( 4) H 16 s( 0.20%)p99.99( 99.80%) 114. (0.01377) RY*( 1) P 17 s( 0.00%)p 1.00( 1.65%)d59.54( 98.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0252 -0.0024 0.0000 0.1254 -0.0120 0.0000 0.0008 -0.0001 0.9172 0.0029 0.0149 0.3769 -0.0024 115. (0.01377) RY*( 2) P 17 s( 0.00%)p 1.00( 1.65%)d59.54( 98.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.1279 0.0122 0.0087 0.9725 -0.1926 -0.0211 0.0131 116. (0.01377) RY*( 3) P 17 s( 0.00%)p 1.00( 1.65%)d59.54( 98.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1254 0.0120 0.0000 0.0252 -0.0024 0.0000 -0.0039 0.0004 -0.1864 -0.0012 -0.0059 0.4593 0.8589 117. (0.00929) RY*( 4) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3302 0.0260 -0.0051 0.8004 -0.4996 118. (0.00929) RY*( 5) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0153 0.1943 0.9808 -0.0031 0.0053 119. (0.00132) RY*( 6) P 17 s(100.00%) 0.0000 0.0000 -0.0008 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120. (0.00056) RY*( 7) P 17 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 0.9999 0.0000 -0.0118 0.0024 0.0001 -0.0005 121. (0.00056) RY*( 8) P 17 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0044 0.0004 0.0000 -0.0046 -0.0102 122. (0.00056) RY*( 9) P 17 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 0.9999 0.0000 0.0000 0.0000 0.0105 0.0000 0.0002 0.0056 0.0020 123. (0.00002) RY*(10) P 17 s(100.00%) 124. (0.01040) BD*( 1) C 1 - H 2 ( 34.73%) 0.5893* C 1 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) -0.0001 0.4702 -0.0040 -0.0003 0.3780 0.0113 -0.7956 0.0083 0.0429 0.0245 -0.0086 -0.0010 0.0087 -0.0141 -0.0073 ( 65.27%) -0.8079* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0022 -0.0112 0.0183 -0.0051 125. (0.01040) BD*( 1) C 1 - H 3 ( 34.73%) 0.5893* C 1 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) 0.0001 -0.4702 0.0040 0.0003 -0.6527 -0.0072 -0.5911 0.0121 -0.0473 -0.0244 -0.0161 0.0041 0.0075 0.0040 0.0074 ( 65.27%) -0.8079* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0022 0.0173 0.0126 0.0051 126. (0.01040) BD*( 1) C 1 - H 4 ( 34.73%) 0.5893* C 1 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) -0.0001 0.4702 -0.0040 -0.0003 -0.4762 0.0239 0.0921 -0.0048 0.7366 0.0143 -0.0047 -0.0155 0.0030 0.0115 0.0012 ( 65.27%) -0.8079* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0022 0.0079 -0.0015 -0.0205 127. (0.05756) BD*( 1) C 1 - P 17 ( 35.70%) 0.5975* C 1 s( 33.56%)p 1.98( 66.41%)d 0.00( 0.03%) -0.0003 -0.5793 -0.0057 -0.0007 0.4511 0.0012 -0.0915 -0.0002 0.6725 0.0018 0.0019 -0.0143 0.0029 -0.0046 -0.0094 ( 64.30%) -0.8019* P 17 s( 25.00%)p 2.95( 73.77%)d 0.05( 1.23%) 0.0000 0.0002 -0.5000 -0.0004 0.0000 -0.0001 -0.4754 0.0002 0.0000 0.0964 0.0000 -0.0001 -0.7088 0.0004 0.0119 -0.0877 0.0178 -0.0282 -0.0578 128. (0.01040) BD*( 1) C 5 - H 6 ( 34.73%) 0.5893* C 5 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) 0.0001 -0.4702 0.0040 0.0003 0.4530 -0.0243 -0.0919 0.0048 0.7511 0.0135 0.0046 -0.0157 0.0032 -0.0110 -0.0020 ( 65.27%) -0.8079* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0022 -0.0072 0.0015 -0.0208 129. (0.01040) BD*( 1) C 5 - H 7 ( 34.73%) 0.5893* C 5 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) 0.0001 -0.4702 0.0040 0.0003 -0.6538 -0.0080 -0.5912 0.0121 0.0269 0.0242 -0.0159 -0.0044 -0.0080 0.0041 0.0072 ( 65.27%) -0.8079* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0022 0.0175 0.0126 -0.0046 130. (0.01040) BD*( 1) C 5 - H 8 ( 34.73%) 0.5893* C 5 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) -0.0001 0.4702 -0.0040 -0.0003 0.3792 0.0120 -0.7956 0.0083 -0.0311 -0.0241 -0.0084 0.0010 -0.0089 -0.0142 -0.0073 ( 65.27%) -0.8079* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0022 -0.0113 0.0183 0.0047 131. (0.05756) BD*( 1) C 5 - P 17 ( 35.70%) 0.5975* C 5 s( 33.56%)p 1.98( 66.41%)d 0.00( 0.03%) -0.0003 -0.5793 -0.0057 -0.0007 0.4718 0.0013 -0.0914 -0.0002 -0.6581 -0.0018 0.0020 0.0147 -0.0028 -0.0051 -0.0087 ( 64.30%) -0.8019* P 17 s( 25.00%)p 2.95( 73.77%)d 0.05( 1.23%) 0.0000 0.0002 -0.5000 -0.0004 0.0000 -0.0001 -0.4973 0.0003 0.0000 0.0964 0.0000 0.0001 0.6936 -0.0003 0.0125 0.0897 -0.0174 -0.0310 -0.0530 132. (0.01040) BD*( 1) C 9 - H 10 ( 34.73%) 0.5893* C 9 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) -0.0001 0.4702 -0.0040 -0.0003 -0.4977 -0.0051 0.1386 0.0258 -0.7147 0.0104 0.0018 0.0143 0.0057 0.0021 0.0126 ( 65.27%) -0.8079* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0022 0.0131 -0.0076 0.0160 133. (0.01040) BD*( 1) C 9 - H 11 ( 34.73%) 0.5893* C 9 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) -0.0001 0.4702 -0.0040 -0.0003 -0.5198 -0.0047 0.1386 0.0258 0.6988 -0.0105 0.0020 -0.0149 -0.0057 0.0026 0.0118 ( 65.27%) -0.8079* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0022 0.0136 -0.0076 -0.0156 134. (0.01040) BD*( 1) C 9 - H 12 ( 34.73%) 0.5893* C 9 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) 0.0001 -0.4702 0.0040 0.0003 -0.6091 0.0214 -0.6376 -0.0184 -0.0095 0.0003 -0.0129 -0.0005 -0.0002 -0.0104 0.0113 ( 65.27%) -0.8079* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0022 0.0116 0.0188 0.0002 135. (0.05756) BD*( 1) C 9 - P 17 ( 35.70%) 0.5975* C 9 s( 33.56%)p 1.98( 66.41%)d 0.00( 0.03%) -0.0003 -0.5793 -0.0057 -0.0007 -0.3321 -0.0009 0.7441 0.0020 -0.0052 0.0000 0.0117 -0.0001 0.0002 0.0105 0.0091 ( 64.30%) -0.8019* P 17 s( 25.00%)p 2.95( 73.77%)d 0.05( 1.23%) 0.0000 0.0002 -0.5000 -0.0004 0.0000 0.0000 0.3501 -0.0002 -0.0001 -0.7843 0.0004 0.0000 0.0055 0.0000 0.0714 -0.0005 0.0011 0.0641 0.0554 136. (0.01040) BD*( 1) C 13 - H 14 ( 34.73%) 0.5893* C 13 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) -0.0001 0.4702 -0.0040 -0.0003 0.3200 -0.0268 -0.8218 -0.0089 0.0050 -0.0004 -0.0165 0.0003 -0.0003 -0.0017 -0.0113 ( 65.27%) -0.8079* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0022 -0.0035 0.0218 -0.0001 137. (0.01040) BD*( 1) C 13 - H 15 ( 34.73%) 0.5893* C 13 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) -0.0001 0.4702 -0.0040 -0.0003 -0.5341 -0.0142 0.0659 -0.0220 0.6986 -0.0107 -0.0032 -0.0117 0.0108 0.0005 0.0119 ( 65.27%) -0.8079* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0022 0.0155 0.0019 -0.0155 138. (0.01040) BD*( 1) C 13 - H 16 ( 34.73%) 0.5893* C 13 s( 22.11%)p 3.52( 77.85%)d 0.00( 0.04%) -0.0001 0.4702 -0.0040 -0.0003 -0.5121 -0.0145 0.0659 -0.0220 -0.7149 0.0102 -0.0028 0.0110 -0.0109 0.0001 0.0125 ( 65.27%) -0.8079* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0022 0.0150 0.0019 0.0160 139. (0.05756) BD*( 1) C 13 - P 17 ( 35.70%) 0.5975* C 13 s( 33.56%)p 1.98( 66.41%)d 0.00( 0.03%) -0.0003 -0.5793 -0.0057 -0.0007 -0.5908 -0.0016 -0.5612 -0.0015 -0.0092 0.0000 -0.0157 -0.0003 -0.0002 -0.0008 0.0091 ( 64.30%) -0.8019* P 17 s( 25.00%)p 2.95( 73.77%)d 0.05( 1.23%) 0.0000 0.0002 -0.5000 -0.0004 0.0000 0.0001 0.6227 -0.0003 0.0001 0.5915 -0.0003 0.0000 0.0097 0.0000 -0.0958 -0.0016 -0.0015 -0.0049 0.0554 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 89.6 294.1 85.6 296.3 4.6 -- -- -- 2. BD ( 1) C 1 - H 3 89.4 43.5 85.3 41.3 4.6 -- -- -- 3. BD ( 1) C 1 - H 4 36.1 169.0 31.5 169.1 4.6 -- -- -- 5. BD ( 1) C 5 - H 6 145.6 168.6 150.2 168.5 4.6 -- -- -- 6. BD ( 1) C 5 - H 7 89.4 43.5 93.3 41.2 4.6 -- -- -- 7. BD ( 1) C 5 - H 8 89.6 294.1 93.6 296.4 4.6 -- -- -- 9. BD ( 1) C 9 - H 10 145.6 168.5 143.1 161.9 4.6 -- -- -- 10. BD ( 1) C 9 - H 11 36.1 169.0 38.6 162.6 4.6 -- -- -- 11. BD ( 1) C 9 - H 12 89.3 43.5 89.4 48.1 4.6 -- -- -- 13. BD ( 1) C 13 - H 14 89.6 294.1 89.7 289.4 4.6 -- -- -- 14. BD ( 1) C 13 - H 15 36.1 169.0 38.6 175.4 4.6 -- -- -- 15. BD ( 1) C 13 - H 16 145.6 168.5 143.1 175.2 4.6 -- -- -- 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 /114. RY*( 1) P 17 0.58 1.58 0.027 1. BD ( 1) C 1 - H 2 /118. RY*( 5) P 17 0.64 1.32 0.026 1. BD ( 1) C 1 - H 2 /125. BD*( 1) C 1 - H 3 0.76 0.99 0.025 1. BD ( 1) C 1 - H 2 /126. BD*( 1) C 1 - H 4 0.76 0.99 0.025 1. BD ( 1) C 1 - H 2 /127. BD*( 1) C 1 - P 17 0.95 0.99 0.028 1. BD ( 1) C 1 - H 2 /135. BD*( 1) C 9 - P 17 6.32 0.99 0.071 2. BD ( 1) C 1 - H 3 /114. RY*( 1) P 17 0.59 1.58 0.027 2. BD ( 1) C 1 - H 3 /118. RY*( 5) P 17 0.64 1.32 0.026 2. BD ( 1) C 1 - H 3 /124. BD*( 1) C 1 - H 2 0.76 0.99 0.025 2. BD ( 1) C 1 - H 3 /126. BD*( 1) C 1 - H 4 0.76 0.99 0.025 2. BD ( 1) C 1 - H 3 /127. BD*( 1) C 1 - P 17 0.95 0.99 0.028 2. BD ( 1) C 1 - H 3 /139. BD*( 1) C 13 - P 17 6.32 0.99 0.071 3. BD ( 1) C 1 - H 4 /115. RY*( 2) P 17 0.66 1.58 0.029 3. BD ( 1) C 1 - H 4 /117. RY*( 4) P 17 0.85 1.32 0.030 3. BD ( 1) C 1 - H 4 /124. BD*( 1) C 1 - H 2 0.76 0.99 0.025 3. BD ( 1) C 1 - H 4 /125. BD*( 1) C 1 - H 3 0.76 0.99 0.025 3. BD ( 1) C 1 - H 4 /127. BD*( 1) C 1 - P 17 0.95 0.99 0.028 3. BD ( 1) C 1 - H 4 /131. BD*( 1) C 5 - P 17 6.32 0.99 0.071 4. BD ( 1) C 1 - P 17 / 48. RY*( 1) C 5 0.83 1.59 0.033 4. BD ( 1) C 1 - P 17 / 71. RY*( 2) C 9 0.65 1.59 0.029 4. BD ( 1) C 1 - P 17 / 93. RY*( 2) C 13 0.65 1.59 0.029 4. BD ( 1) C 1 - P 17 /124. BD*( 1) C 1 - H 2 1.87 1.22 0.043 4. BD ( 1) C 1 - P 17 /125. BD*( 1) C 1 - H 3 1.87 1.22 0.043 4. BD ( 1) C 1 - P 17 /126. BD*( 1) C 1 - H 4 1.87 1.22 0.043 4. BD ( 1) C 1 - P 17 /128. BD*( 1) C 5 - H 6 2.81 1.22 0.052 4. BD ( 1) C 1 - P 17 /132. BD*( 1) C 9 - H 10 2.81 1.22 0.052 4. BD ( 1) C 1 - P 17 /138. BD*( 1) C 13 - H 16 2.81 1.22 0.052 5. BD ( 1) C 5 - H 6 /115. RY*( 2) P 17 0.63 1.58 0.028 5. BD ( 1) C 5 - H 6 /117. RY*( 4) P 17 0.85 1.32 0.030 5. BD ( 1) C 5 - H 6 /127. BD*( 1) C 1 - P 17 6.32 0.99 0.071 5. BD ( 1) C 5 - H 6 /129. BD*( 1) C 5 - H 7 0.76 0.99 0.025 5. BD ( 1) C 5 - H 6 /130. BD*( 1) C 5 - H 8 0.76 0.99 0.025 5. BD ( 1) C 5 - H 6 /131. BD*( 1) C 5 - P 17 0.95 0.99 0.028 6. BD ( 1) C 5 - H 7 /114. RY*( 1) P 17 0.59 1.58 0.027 6. BD ( 1) C 5 - H 7 /118. RY*( 5) P 17 0.64 1.32 0.026 6. BD ( 1) C 5 - H 7 /128. BD*( 1) C 5 - H 6 0.76 0.99 0.025 6. BD ( 1) C 5 - H 7 /130. BD*( 1) C 5 - H 8 0.76 0.99 0.025 6. BD ( 1) C 5 - H 7 /131. BD*( 1) C 5 - P 17 0.95 0.99 0.028 6. BD ( 1) C 5 - H 7 /139. BD*( 1) C 13 - P 17 6.32 0.99 0.071 7. BD ( 1) C 5 - H 8 /114. RY*( 1) P 17 0.58 1.58 0.027 7. BD ( 1) C 5 - H 8 /118. RY*( 5) P 17 0.64 1.32 0.026 7. BD ( 1) C 5 - H 8 /128. BD*( 1) C 5 - H 6 0.76 0.99 0.025 7. BD ( 1) C 5 - H 8 /129. BD*( 1) C 5 - H 7 0.76 0.99 0.025 7. BD ( 1) C 5 - H 8 /131. BD*( 1) C 5 - P 17 0.95 0.99 0.028 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 9 - P 17 6.32 0.99 0.071 8. BD ( 1) C 5 - P 17 / 26. RY*( 1) C 1 0.83 1.59 0.033 8. BD ( 1) C 5 - P 17 / 71. RY*( 2) C 9 0.63 1.59 0.028 8. BD ( 1) C 5 - P 17 / 93. RY*( 2) C 13 0.63 1.59 0.028 8. BD ( 1) C 5 - P 17 /126. BD*( 1) C 1 - H 4 2.81 1.22 0.052 8. BD ( 1) C 5 - P 17 /128. BD*( 1) C 5 - H 6 1.87 1.22 0.043 8. BD ( 1) C 5 - P 17 /129. BD*( 1) C 5 - H 7 1.87 1.22 0.043 8. BD ( 1) C 5 - P 17 /130. BD*( 1) C 5 - H 8 1.87 1.22 0.043 8. BD ( 1) C 5 - P 17 /133. BD*( 1) C 9 - H 11 2.81 1.22 0.052 8. BD ( 1) C 5 - P 17 /137. BD*( 1) C 13 - H 15 2.81 1.22 0.052 9. BD ( 1) C 9 - H 10 /115. RY*( 2) P 17 0.57 1.58 0.027 9. BD ( 1) C 9 - H 10 /118. RY*( 5) P 17 0.64 1.32 0.026 9. BD ( 1) C 9 - H 10 /127. BD*( 1) C 1 - P 17 6.32 0.99 0.071 9. BD ( 1) C 9 - H 10 /133. BD*( 1) C 9 - H 11 0.76 0.99 0.025 9. BD ( 1) C 9 - H 10 /134. BD*( 1) C 9 - H 12 0.76 0.99 0.025 9. BD ( 1) C 9 - H 10 /135. BD*( 1) C 9 - P 17 0.95 0.99 0.028 10. BD ( 1) C 9 - H 11 /115. RY*( 2) P 17 0.60 1.58 0.028 10. BD ( 1) C 9 - H 11 /118. RY*( 5) P 17 0.64 1.32 0.026 10. BD ( 1) C 9 - H 11 /131. BD*( 1) C 5 - P 17 6.32 0.99 0.071 10. BD ( 1) C 9 - H 11 /132. BD*( 1) C 9 - H 10 0.76 0.99 0.025 10. BD ( 1) C 9 - H 11 /134. BD*( 1) C 9 - H 12 0.76 0.99 0.025 10. BD ( 1) C 9 - H 11 /135. BD*( 1) C 9 - P 17 0.95 0.99 0.028 11. BD ( 1) C 9 - H 12 /114. RY*( 1) P 17 0.65 1.58 0.029 11. BD ( 1) C 9 - H 12 /117. RY*( 4) P 17 0.85 1.32 0.030 11. BD ( 1) C 9 - H 12 /132. BD*( 1) C 9 - H 10 0.76 0.99 0.025 11. BD ( 1) C 9 - H 12 /133. BD*( 1) C 9 - H 11 0.76 0.99 0.025 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 9 - P 17 0.95 0.99 0.028 11. BD ( 1) C 9 - H 12 /139. BD*( 1) C 13 - P 17 6.32 0.99 0.071 12. BD ( 1) C 9 - P 17 / 27. RY*( 2) C 1 0.74 1.59 0.031 12. BD ( 1) C 9 - P 17 / 49. RY*( 2) C 5 0.74 1.59 0.031 12. BD ( 1) C 9 - P 17 / 92. RY*( 1) C 13 0.85 1.59 0.033 12. BD ( 1) C 9 - P 17 /124. BD*( 1) C 1 - H 2 2.81 1.22 0.052 12. BD ( 1) C 9 - P 17 /130. BD*( 1) C 5 - H 8 2.81 1.22 0.052 12. BD ( 1) C 9 - P 17 /132. BD*( 1) C 9 - H 10 1.87 1.22 0.043 12. BD ( 1) C 9 - P 17 /133. BD*( 1) C 9 - H 11 1.87 1.22 0.043 12. BD ( 1) C 9 - P 17 /134. BD*( 1) C 9 - H 12 1.87 1.22 0.043 12. BD ( 1) C 9 - P 17 /136. BD*( 1) C 13 - H 14 2.81 1.22 0.052 13. BD ( 1) C 13 - H 14 /114. RY*( 1) P 17 0.65 1.58 0.029 13. BD ( 1) C 13 - H 14 /117. RY*( 4) P 17 0.85 1.32 0.030 13. BD ( 1) C 13 - H 14 /135. BD*( 1) C 9 - P 17 6.32 0.99 0.071 13. BD ( 1) C 13 - H 14 /137. BD*( 1) C 13 - H 15 0.76 0.99 0.025 13. BD ( 1) C 13 - H 14 /138. BD*( 1) C 13 - H 16 0.76 0.99 0.025 13. BD ( 1) C 13 - H 14 /139. BD*( 1) C 13 - P 17 0.95 0.99 0.028 14. BD ( 1) C 13 - H 15 /115. RY*( 2) P 17 0.60 1.58 0.028 14. BD ( 1) C 13 - H 15 /118. RY*( 5) P 17 0.64 1.32 0.026 14. BD ( 1) C 13 - H 15 /131. BD*( 1) C 5 - P 17 6.32 0.99 0.071 14. BD ( 1) C 13 - H 15 /136. BD*( 1) C 13 - H 14 0.76 0.99 0.025 14. BD ( 1) C 13 - H 15 /138. BD*( 1) C 13 - H 16 0.76 0.99 0.025 14. BD ( 1) C 13 - H 15 /139. BD*( 1) C 13 - P 17 0.95 0.99 0.028 15. BD ( 1) C 13 - H 16 /115. RY*( 2) P 17 0.57 1.58 0.027 15. BD ( 1) C 13 - H 16 /118. RY*( 5) P 17 0.64 1.32 0.026 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 1 - P 17 6.32 0.99 0.071 15. BD ( 1) C 13 - H 16 /136. BD*( 1) C 13 - H 14 0.76 0.99 0.025 15. BD ( 1) C 13 - H 16 /137. BD*( 1) C 13 - H 15 0.76 0.99 0.025 15. BD ( 1) C 13 - H 16 /139. BD*( 1) C 13 - P 17 0.95 0.99 0.028 16. BD ( 1) C 13 - P 17 / 27. RY*( 2) C 1 0.52 1.59 0.026 16. BD ( 1) C 13 - P 17 / 49. RY*( 2) C 5 0.52 1.59 0.026 16. BD ( 1) C 13 - P 17 / 70. RY*( 1) C 9 0.85 1.59 0.033 16. BD ( 1) C 13 - P 17 /125. BD*( 1) C 1 - H 3 2.81 1.22 0.052 16. BD ( 1) C 13 - P 17 /129. BD*( 1) C 5 - H 7 2.81 1.22 0.052 16. BD ( 1) C 13 - P 17 /134. BD*( 1) C 9 - H 12 2.81 1.22 0.052 16. BD ( 1) C 13 - P 17 /136. BD*( 1) C 13 - H 14 1.87 1.22 0.043 16. BD ( 1) C 13 - P 17 /137. BD*( 1) C 13 - H 15 1.87 1.22 0.043 16. BD ( 1) C 13 - P 17 /138. BD*( 1) C 13 - H 16 1.87 1.22 0.043 17. CR ( 1) C 1 / 36. RY*( 1) H 2 0.54 10.76 0.068 17. CR ( 1) C 1 / 40. RY*( 1) H 3 0.54 10.76 0.068 17. CR ( 1) C 1 / 44. RY*( 1) H 4 0.54 10.76 0.068 17. CR ( 1) C 1 /120. RY*( 7) P 17 1.19 10.46 0.099 17. CR ( 1) C 1 /121. RY*( 8) P 17 0.53 10.46 0.067 17. CR ( 1) C 1 /127. BD*( 1) C 1 - P 17 0.87 10.48 0.086 18. CR ( 1) C 5 / 58. RY*( 1) H 6 0.54 10.76 0.068 18. CR ( 1) C 5 / 62. RY*( 1) H 7 0.54 10.76 0.068 18. CR ( 1) C 5 / 66. RY*( 1) H 8 0.54 10.76 0.068 18. CR ( 1) C 5 /120. RY*( 7) P 17 1.14 10.46 0.097 18. CR ( 1) C 5 /121. RY*( 8) P 17 0.58 10.46 0.070 18. CR ( 1) C 5 /131. BD*( 1) C 5 - P 17 0.87 10.48 0.086 19. CR ( 1) C 9 / 80. RY*( 1) H 10 0.54 10.76 0.068 19. CR ( 1) C 9 / 84. RY*( 1) H 11 0.54 10.76 0.068 19. CR ( 1) C 9 / 88. RY*( 1) H 12 0.54 10.76 0.068 19. CR ( 1) C 9 /122. RY*( 9) P 17 1.45 10.46 0.110 19. CR ( 1) C 9 /135. BD*( 1) C 9 - P 17 0.87 10.48 0.086 20. CR ( 1) C 13 /102. RY*( 1) H 14 0.54 10.76 0.068 20. CR ( 1) C 13 /106. RY*( 1) H 15 0.54 10.76 0.068 20. CR ( 1) C 13 /110. RY*( 1) H 16 0.54 10.76 0.068 20. CR ( 1) C 13 /121. RY*( 8) P 17 0.91 10.46 0.087 20. CR ( 1) C 13 /122. RY*( 9) P 17 0.83 10.46 0.083 20. CR ( 1) C 13 /139. BD*( 1) C 13 - P 17 0.87 10.48 0.086 22. CR ( 2) P 17 / 28. RY*( 3) C 1 1.22 8.61 0.091 22. CR ( 2) P 17 / 29. RY*( 4) C 1 0.76 8.49 0.072 22. CR ( 2) P 17 / 50. RY*( 3) C 5 1.22 8.61 0.091 22. CR ( 2) P 17 / 51. RY*( 4) C 5 0.76 8.49 0.072 22. CR ( 2) P 17 / 72. RY*( 3) C 9 1.22 8.61 0.091 22. CR ( 2) P 17 / 73. RY*( 4) C 9 0.76 8.49 0.072 22. CR ( 2) P 17 / 94. RY*( 3) C 13 1.22 8.61 0.091 22. CR ( 2) P 17 / 95. RY*( 4) C 13 0.76 8.49 0.072 22. CR ( 2) P 17 /124. BD*( 1) C 1 - H 2 0.63 7.83 0.063 22. CR ( 2) P 17 /125. BD*( 1) C 1 - H 3 0.63 7.83 0.063 22. CR ( 2) P 17 /126. BD*( 1) C 1 - H 4 0.63 7.83 0.063 22. CR ( 2) P 17 /128. BD*( 1) C 5 - H 6 0.63 7.83 0.063 22. CR ( 2) P 17 /129. BD*( 1) C 5 - H 7 0.63 7.83 0.063 22. CR ( 2) P 17 /130. BD*( 1) C 5 - H 8 0.63 7.83 0.063 22. CR ( 2) P 17 /132. BD*( 1) C 9 - H 10 0.63 7.83 0.063 22. CR ( 2) P 17 /133. BD*( 1) C 9 - H 11 0.63 7.83 0.063 22. CR ( 2) P 17 /134. BD*( 1) C 9 - H 12 0.63 7.83 0.063 22. CR ( 2) P 17 /136. BD*( 1) C 13 - H 14 0.63 7.83 0.063 22. CR ( 2) P 17 /137. BD*( 1) C 13 - H 15 0.63 7.83 0.063 22. CR ( 2) P 17 /138. BD*( 1) C 13 - H 16 0.63 7.83 0.063 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.97076 -0.70337 135(v),127(g),125(g),126(g) 118(v),114(v) 2. BD ( 1) C 1 - H 3 1.97076 -0.70337 139(v),127(g),124(g),126(g) 118(v),114(v) 3. BD ( 1) C 1 - H 4 1.97076 -0.70337 131(v),127(g),117(v),124(g) 125(g),115(v) 4. BD ( 1) C 1 - P 17 1.97582 -0.93249 128(v),132(v),138(v),124(g) 125(g),126(g),48(v),71(v) 93(v) 5. BD ( 1) C 5 - H 6 1.97076 -0.70337 127(v),131(g),117(v),129(g) 130(g),115(v) 6. BD ( 1) C 5 - H 7 1.97076 -0.70337 139(v),131(g),130(g),128(g) 118(v),114(v) 7. BD ( 1) C 5 - H 8 1.97076 -0.70337 135(v),131(g),128(g),129(g) 118(v),114(v) 8. BD ( 1) C 5 - P 17 1.97582 -0.93249 126(v),133(v),137(v),128(g) 129(g),130(g),26(v),93(v) 71(v) 9. BD ( 1) C 9 - H 10 1.97076 -0.70337 127(v),135(g),133(g),134(g) 118(v),115(v) 10. BD ( 1) C 9 - H 11 1.97076 -0.70337 131(v),135(g),132(g),134(g) 118(v),115(v) 11. BD ( 1) C 9 - H 12 1.97076 -0.70337 139(v),135(g),117(v),132(g) 133(g),114(v) 12. BD ( 1) C 9 - P 17 1.97582 -0.93249 124(v),130(v),136(v),132(g) 133(g),134(g),92(v),27(v) 49(v) 13. BD ( 1) C 13 - H 14 1.97076 -0.70336 135(v),139(g),117(v),137(g) 138(g),114(v) 14. BD ( 1) C 13 - H 15 1.97076 -0.70336 131(v),139(g),136(g),138(g) 118(v),115(v) 15. BD ( 1) C 13 - H 16 1.97076 -0.70336 127(v),139(g),136(g),137(g) 118(v),115(v) 16. BD ( 1) C 13 - P 17 1.97582 -0.93249 125(v),129(v),134(v),136(g) 137(g),138(g),70(v),49(v) 27(v) 17. CR ( 1) C 1 1.99926 -10.19908 120(v),127(g),36(v),40(v) 44(v),121(v) 18. CR ( 1) C 5 1.99926 -10.19908 120(v),131(g),121(v),58(v) 62(v),66(v) 19. CR ( 1) C 9 1.99926 -10.19908 122(v),135(g),80(v),84(v) 88(v) 20. CR ( 1) C 13 1.99926 -10.19908 121(v),139(g),122(v),102(v) 106(v),110(v) 21. CR ( 1) P 17 2.00000 -76.14373 22. CR ( 2) P 17 1.99789 -7.55107 28(v),50(v),72(v),94(v) 29(v),51(v),73(v),95(v) 124(v),125(v),126(v),128(v) 129(v),130(v),132(v),133(v) 134(v),136(v),137(v),138(v) 23. CR ( 3) P 17 1.99969 -4.90472 24. CR ( 4) P 17 1.99969 -4.90472 25. CR ( 5) P 17 1.99969 -4.90472 26. RY*( 1) C 1 0.00206 0.66112 27. RY*( 2) C 1 0.00206 0.66112 28. RY*( 3) C 1 0.00093 1.05527 29. RY*( 4) C 1 0.00033 0.93882 30. RY*( 5) C 1 0.00002 2.29451 31. RY*( 6) C 1 0.00001 2.21598 32. RY*( 7) C 1 0.00002 2.15840 33. RY*( 8) C 1 0.00001 1.87767 34. RY*( 9) C 1 0.00000 3.81161 35. RY*( 10) C 1 0.00000 2.02022 36. RY*( 1) H 2 0.00094 0.56451 37. RY*( 2) H 2 0.00015 2.15622 38. RY*( 3) H 2 0.00005 2.18129 39. RY*( 4) H 2 0.00001 2.87483 40. RY*( 1) H 3 0.00094 0.56450 41. RY*( 2) H 3 0.00015 2.15623 42. RY*( 3) H 3 0.00005 2.18128 43. RY*( 4) H 3 0.00001 2.87483 44. RY*( 1) H 4 0.00094 0.56451 45. RY*( 2) H 4 0.00015 2.15623 46. RY*( 3) H 4 0.00005 2.18129 47. RY*( 4) H 4 0.00001 2.87483 48. RY*( 1) C 5 0.00206 0.66112 49. RY*( 2) C 5 0.00206 0.66113 50. RY*( 3) C 5 0.00093 1.05526 51. RY*( 4) C 5 0.00033 0.93883 52. RY*( 5) C 5 0.00002 2.29190 53. RY*( 6) C 5 0.00001 2.21221 54. RY*( 7) C 5 0.00002 2.16106 55. RY*( 8) C 5 0.00001 1.88137 56. RY*( 9) C 5 0.00000 3.81161 57. RY*( 10) C 5 0.00000 2.02022 58. RY*( 1) H 6 0.00094 0.56451 59. RY*( 2) H 6 0.00015 2.15623 60. RY*( 3) H 6 0.00005 2.18129 61. RY*( 4) H 6 0.00001 2.87483 62. RY*( 1) H 7 0.00094 0.56450 63. RY*( 2) H 7 0.00015 2.15624 64. RY*( 3) H 7 0.00005 2.18129 65. RY*( 4) H 7 0.00001 2.87483 66. RY*( 1) H 8 0.00094 0.56451 67. RY*( 2) H 8 0.00015 2.15623 68. RY*( 3) H 8 0.00005 2.18129 69. RY*( 4) H 8 0.00001 2.87483 70. RY*( 1) C 9 0.00206 0.66112 71. RY*( 2) C 9 0.00206 0.66112 72. RY*( 3) C 9 0.00093 1.05526 73. RY*( 4) C 9 0.00033 0.93882 74. RY*( 5) C 9 0.00002 2.26074 75. RY*( 6) C 9 0.00001 2.26217 76. RY*( 7) C 9 0.00002 2.16202 77. RY*( 8) C 9 0.00001 1.86677 78. RY*( 9) C 9 0.00000 2.01326 79. RY*( 10) C 9 0.00000 3.81345 80. RY*( 1) H 10 0.00094 0.56451 81. RY*( 2) H 10 0.00015 2.15623 82. RY*( 3) H 10 0.00005 2.18128 83. RY*( 4) H 10 0.00001 2.87483 84. RY*( 1) H 11 0.00094 0.56451 85. RY*( 2) H 11 0.00015 2.15623 86. RY*( 3) H 11 0.00005 2.18129 87. RY*( 4) H 11 0.00001 2.87483 88. RY*( 1) H 12 0.00094 0.56452 89. RY*( 2) H 12 0.00015 2.15622 90. RY*( 3) H 12 0.00005 2.18129 91. RY*( 4) H 12 0.00001 2.87483 92. RY*( 1) C 13 0.00206 0.66112 93. RY*( 2) C 13 0.00206 0.66111 94. RY*( 3) C 13 0.00093 1.05526 95. RY*( 4) C 13 0.00033 0.93881 96. RY*( 5) C 13 0.00002 2.26103 97. RY*( 6) C 13 0.00001 1.90753 98. RY*( 7) C 13 0.00002 2.16177 99. RY*( 8) C 13 0.00000 3.81348 100. RY*( 9) C 13 0.00000 2.01322 101. RY*( 10) C 13 0.00001 2.22142 102. RY*( 1) H 14 0.00094 0.56451 103. RY*( 2) H 14 0.00015 2.15624 104. RY*( 3) H 14 0.00005 2.18129 105. RY*( 4) H 14 0.00001 2.87483 106. RY*( 1) H 15 0.00094 0.56452 107. RY*( 2) H 15 0.00015 2.15623 108. RY*( 3) H 15 0.00005 2.18129 109. RY*( 4) H 15 0.00001 2.87483 110. RY*( 1) H 16 0.00094 0.56452 111. RY*( 2) H 16 0.00015 2.15622 112. RY*( 3) H 16 0.00005 2.18129 113. RY*( 4) H 16 0.00001 2.87483 114. RY*( 1) P 17 0.01377 0.87201 115. RY*( 2) P 17 0.01377 0.87201 116. RY*( 3) P 17 0.01377 0.87201 117. RY*( 4) P 17 0.00929 0.61563 118. RY*( 5) P 17 0.00929 0.61563 119. RY*( 6) P 17 0.00132 0.72314 120. RY*( 7) P 17 0.00056 0.25636 121. RY*( 8) P 17 0.00056 0.25636 122. RY*( 9) P 17 0.00056 0.25636 123. RY*( 10) P 17 0.00002 2.81536 124. BD*( 1) C 1 - H 2 0.01040 0.28336 125. BD*( 1) C 1 - H 3 0.01040 0.28336 126. BD*( 1) C 1 - H 4 0.01040 0.28336 127. BD*( 1) C 1 - P 17 0.05756 0.28582 128. BD*( 1) C 5 - H 6 0.01040 0.28336 129. BD*( 1) C 5 - H 7 0.01040 0.28336 130. BD*( 1) C 5 - H 8 0.01040 0.28336 131. BD*( 1) C 5 - P 17 0.05756 0.28582 132. BD*( 1) C 9 - H 10 0.01040 0.28336 133. BD*( 1) C 9 - H 11 0.01040 0.28336 134. BD*( 1) C 9 - H 12 0.01040 0.28336 135. BD*( 1) C 9 - P 17 0.05756 0.28582 136. BD*( 1) C 13 - H 14 0.01040 0.28336 137. BD*( 1) C 13 - H 15 0.01040 0.28336 138. BD*( 1) C 13 - H 16 0.01040 0.28336 139. BD*( 1) C 13 - P 17 0.05756 0.28582 ------------------------------- Total Lewis 49.54638 ( 99.0928%) Valence non-Lewis 0.35508 ( 0.7102%) Rydberg non-Lewis 0.09854 ( 0.1971%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.064749278 0.091587030 0.158613883 2 1 0.017119193 0.004757433 0.008238267 3 1 -0.001224639 0.017723539 0.008238761 4 1 -0.001222448 -0.001728831 0.019466584 5 6 0.064751332 0.091594047 -0.158621611 6 1 -0.001220801 -0.001728789 -0.019468123 7 1 -0.001225726 0.017718599 -0.008235135 8 1 0.017116971 0.004757235 -0.008236528 9 6 -0.194262708 -0.000001492 -0.000000656 10 1 -0.014673033 -0.006485774 -0.011231951 11 1 -0.014672379 -0.006486205 0.011231623 12 1 -0.014666530 0.012972223 0.000000447 13 6 0.064760309 -0.183140792 0.000004624 14 1 0.017112310 -0.009505519 0.000000455 15 1 -0.001226107 -0.015982576 0.011227835 16 1 -0.001224463 -0.015983982 -0.011230202 17 15 0.000009440 -0.000066146 0.000001728 ------------------------------------------------------------------- Cartesian Forces: Max 0.194262708 RMS 0.055227677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.238290740 RMS 0.053285907 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08312 Eigenvalues --- 0.08312 0.08312 0.08568 0.08568 0.08568 Eigenvalues --- 0.08568 0.08568 0.08568 0.08568 0.08568 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16259 0.16259 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.64821 0.64821 0.64821 0.64821 RFO step: Lambda=-2.60686196D-01 EMin= 4.60355379D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.07365096 RMS(Int)= 0.00007497 Iteration 2 RMS(Cart)= 0.00006003 RMS(Int)= 0.00004446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01712 0.00000 0.01491 0.01491 2.03692 R2 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R3 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R4 2.91018 0.23829 0.00000 0.14451 0.14451 3.05469 R5 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R6 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R7 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R8 2.91018 0.23829 0.00000 0.14452 0.14452 3.05469 R9 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R10 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R11 2.02201 0.01712 0.00000 0.01491 0.01491 2.03692 R12 2.91018 0.23827 0.00000 0.14451 0.14451 3.05468 R13 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R14 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R15 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R16 2.91018 0.23824 0.00000 0.14449 0.14449 3.05466 A1 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A2 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A3 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A4 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A5 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A6 1.91063 0.00961 0.00000 0.01260 0.01251 1.92315 A7 1.91063 -0.00961 0.00000 -0.01260 -0.01268 1.89795 A8 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A9 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A10 1.91063 -0.00961 0.00000 -0.01260 -0.01268 1.89796 A11 1.91063 0.00961 0.00000 0.01259 0.01251 1.92314 A12 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A13 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A14 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A15 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A16 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A17 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A18 1.91063 0.00960 0.00000 0.01258 0.01250 1.92313 A19 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89797 A20 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A21 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A22 1.91063 -0.00960 0.00000 -0.01259 -0.01267 1.89797 A23 1.91063 0.00960 0.00000 0.01258 0.01250 1.92313 A24 1.91063 0.00960 0.00000 0.01258 0.01250 1.92313 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A28 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91063 A29 1.91063 0.00001 0.00000 0.00001 0.00001 1.91064 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 D1 -1.04720 0.00000 0.00000 -0.00001 -0.00001 -1.04720 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 1.04720 0.00000 0.00000 -0.00001 -0.00001 1.04719 D5 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D8 1.04720 0.00000 0.00000 0.00001 0.00001 1.04720 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D10 3.14140 0.00000 0.00000 0.00001 0.00001 3.14141 D11 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04740 D12 1.04700 0.00000 0.00000 0.00000 0.00000 1.04701 D13 -1.04739 0.00000 0.00000 0.00001 0.00001 -1.04739 D14 1.04700 0.00000 0.00000 0.00000 0.00000 1.04700 D15 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D16 1.04700 0.00000 0.00000 0.00001 0.00001 1.04701 D17 3.14140 0.00000 0.00000 0.00000 0.00000 3.14139 D18 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D19 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14157 D20 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D21 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D22 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D23 3.14157 0.00001 0.00000 0.00001 0.00001 3.14158 D24 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D25 1.04718 0.00000 0.00000 0.00000 0.00000 1.04717 D26 -1.04722 0.00000 0.00000 0.00001 0.00001 -1.04721 D27 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D28 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D29 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D30 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D31 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D32 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D33 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D34 3.14158 0.00000 0.00000 0.00000 0.00000 3.14157 D35 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D36 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 Item Value Threshold Converged? Maximum Force 0.238291 0.000450 NO RMS Force 0.053286 0.000300 NO Maximum Displacement 0.173459 0.001800 NO RMS Displacement 0.073658 0.001200 NO Predicted change in Energy=-1.158215D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.359000 1.148998 1.319842 2 1 0 0.718805 1.155735 1.331530 3 1 0 -0.711900 2.167412 1.331525 4 1 0 -0.711915 0.649913 2.207653 5 6 0 -0.359002 1.149000 -1.319846 6 1 0 -0.711756 0.649807 -2.207659 7 1 0 -0.712065 2.167355 -1.331616 8 1 0 0.718802 1.155907 -1.331435 9 6 0 -2.514298 0.387010 -0.000002 10 1 0 -2.886296 -0.118797 -0.876141 11 1 0 -2.886294 -0.118833 0.876118 12 1 0 -2.886253 1.398689 0.000019 13 6 0 -0.359026 -1.137032 0.000002 14 1 0 0.718774 -1.150534 -0.000013 15 1 0 -0.711940 -1.656327 0.876142 16 1 0 -0.711963 -1.656343 -0.876120 17 15 0 -0.897829 0.386986 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077889 0.000000 3 H 1.077888 1.752258 0.000000 4 H 1.077888 1.752257 1.752256 0.000000 5 C 2.639688 2.862080 2.862074 3.580067 0.000000 6 H 3.580069 3.850756 3.850837 4.415312 1.077888 7 H 2.862156 3.187962 2.663141 3.850851 1.077886 8 H 2.861988 2.662964 3.187696 3.850730 1.077888 9 C 2.639682 3.580065 2.862068 2.862070 2.639682 10 H 3.580066 4.415313 3.850784 3.850797 2.862062 11 H 2.862080 3.850800 3.187836 2.663059 3.580065 12 H 2.862042 3.850764 2.663015 3.187798 2.862060 13 C 2.639679 2.862073 3.580058 2.862066 2.639685 14 H 2.862073 2.663058 3.850790 3.187831 2.862065 15 H 2.862041 3.187804 3.850760 2.663018 3.580054 16 H 3.580051 3.850791 4.415291 3.850775 2.862066 17 P 1.616473 2.231021 2.231019 2.231016 1.616474 6 7 8 9 10 6 H 0.000000 7 H 1.752257 0.000000 8 H 1.752257 1.752257 0.000000 9 C 2.862162 2.861969 3.580063 0.000000 10 H 2.663140 3.187668 3.850830 1.077888 0.000000 11 H 3.850857 3.850716 4.415311 1.077888 1.752259 12 H 3.187962 2.662929 3.850731 1.077889 1.752262 13 C 2.861989 3.580057 2.862168 2.639678 2.862083 14 H 3.187687 3.850825 2.663148 3.580055 3.850793 15 H 3.850725 4.415284 3.850854 2.862053 3.187839 16 H 2.662954 3.850732 3.187969 2.862042 2.663038 17 P 2.231020 2.231013 2.231020 1.616469 2.231017 11 12 13 14 15 11 H 0.000000 12 H 1.752262 0.000000 13 C 2.862060 3.580049 0.000000 14 H 3.850783 4.415287 1.077885 0.000000 15 H 2.663025 3.850760 1.077885 1.752260 0.000000 16 H 3.187788 3.850763 1.077886 1.752260 1.752262 17 P 2.231016 2.231003 1.616458 2.231003 2.230988 16 17 16 H 0.000000 17 P 2.230991 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 -1.188092 -0.980830 0.489271 2 1 0 -1.296026 -1.805300 -0.196618 3 1 0 -0.967698 -1.372037 1.469182 4 1 0 -2.120775 -0.442286 0.533031 5 6 0 1.389200 -0.824365 -0.059396 6 1 0 2.190134 -0.180624 -0.384889 7 1 0 1.632496 -1.214020 0.915701 8 1 0 1.304026 -1.647564 -0.749998 9 6 0 0.146749 1.228935 1.039783 10 1 0 0.936734 1.890892 0.724220 11 1 0 -0.774112 1.787051 1.088407 12 1 0 0.378938 0.857261 2.024564 13 6 0 -0.347856 0.576258 -1.469654 14 1 0 -0.448334 -0.234422 -2.172888 15 1 0 -1.273109 1.128566 -1.443214 16 1 0 0.437732 1.232458 -1.807426 17 15 0 -0.000001 0.000003 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0840162 4.0840039 4.0839951 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 288.4803316983 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= 1.41D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jo416\Year 2\3rdyearlab\JOCD_PCH34_FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.671219 -0.357960 0.514523 0.395723 Ang= -95.68 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.737351660 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037259158 0.052697072 0.091275843 2 1 0.011424137 0.002686118 0.004653442 3 1 -0.001272560 0.011667575 0.004654538 4 1 -0.001276547 -0.001802827 0.012428998 5 6 0.037255151 0.052691553 -0.091264986 6 1 -0.001275135 -0.001801090 -0.012434040 7 1 -0.001278954 0.011667520 -0.004652695 8 1 0.011424058 0.002690070 -0.004657459 9 6 -0.111804101 -0.000007291 -0.000001096 10 1 -0.008872096 -0.004488156 -0.007777710 11 1 -0.008881653 -0.004492851 0.007774676 12 1 -0.008882832 0.008980009 0.000003607 13 6 0.037266545 -0.105397884 -0.000001224 14 1 0.011427667 -0.005379336 0.000002188 15 1 -0.001276652 -0.009869545 0.007778483 16 1 -0.001273145 -0.009867511 -0.007776961 17 15 0.000036959 0.000026574 -0.000005604 ------------------------------------------------------------------- Cartesian Forces: Max 0.111804101 RMS 0.031900966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.138440681 RMS 0.031017601 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.12D-01 DEPred=-1.16D-01 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.67D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10803060 RMS(Int)= 0.01970724 Iteration 2 RMS(Cart)= 0.03938501 RMS(Int)= 0.00024893 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00024893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03692 0.01149 0.02982 0.00000 0.02982 2.06673 R2 2.03691 0.01149 0.02981 0.00000 0.02981 2.06673 R3 2.03691 0.01149 0.02981 0.00000 0.02981 2.06672 R4 3.05469 0.13841 0.28903 0.00000 0.28903 3.34372 R5 2.03691 0.01149 0.02981 0.00000 0.02981 2.06673 R6 2.03691 0.01149 0.02980 0.00000 0.02980 2.06671 R7 2.03691 0.01149 0.02981 0.00000 0.02981 2.06673 R8 3.05469 0.13840 0.28903 0.00000 0.28903 3.34373 R9 2.03691 0.01149 0.02981 0.00000 0.02981 2.06673 R10 2.03691 0.01149 0.02981 0.00000 0.02981 2.06673 R11 2.03692 0.01149 0.02982 0.00000 0.02982 2.06673 R12 3.05468 0.13844 0.28901 0.00000 0.28901 3.34370 R13 2.03691 0.01149 0.02980 0.00000 0.02980 2.06671 R14 2.03691 0.01150 0.02980 0.00000 0.02980 2.06671 R15 2.03691 0.01149 0.02980 0.00000 0.02980 2.06671 R16 3.05466 0.13843 0.28897 0.00000 0.28897 3.34363 A1 1.89795 -0.00533 -0.02536 0.00000 -0.02581 1.87215 A2 1.89795 -0.00532 -0.02536 0.00000 -0.02581 1.87215 A3 1.92315 0.00519 0.02504 0.00000 0.02456 1.94771 A4 1.89795 -0.00533 -0.02536 0.00000 -0.02581 1.87215 A5 1.92315 0.00519 0.02504 0.00000 0.02456 1.94771 A6 1.92315 0.00519 0.02503 0.00000 0.02455 1.94770 A7 1.89795 -0.00533 -0.02536 0.00000 -0.02580 1.87215 A8 1.89795 -0.00533 -0.02536 0.00000 -0.02581 1.87215 A9 1.92315 0.00519 0.02504 0.00000 0.02456 1.94771 A10 1.89796 -0.00533 -0.02535 0.00000 -0.02580 1.87216 A11 1.92314 0.00519 0.02502 0.00000 0.02454 1.94769 A12 1.92315 0.00520 0.02503 0.00000 0.02456 1.94771 A13 1.89795 -0.00533 -0.02536 0.00000 -0.02580 1.87215 A14 1.89796 -0.00533 -0.02535 0.00000 -0.02579 1.87217 A15 1.92315 0.00518 0.02504 0.00000 0.02456 1.94772 A16 1.89796 -0.00533 -0.02535 0.00000 -0.02579 1.87217 A17 1.92315 0.00520 0.02504 0.00000 0.02456 1.94771 A18 1.92313 0.00520 0.02500 0.00000 0.02452 1.94765 A19 1.89797 -0.00533 -0.02534 0.00000 -0.02578 1.87219 A20 1.89796 -0.00533 -0.02534 0.00000 -0.02578 1.87218 A21 1.92315 0.00520 0.02503 0.00000 0.02456 1.94771 A22 1.89797 -0.00533 -0.02533 0.00000 -0.02577 1.87219 A23 1.92313 0.00519 0.02499 0.00000 0.02452 1.94765 A24 1.92313 0.00519 0.02500 0.00000 0.02452 1.94766 A25 1.91063 0.00000 -0.00001 0.00000 -0.00001 1.91062 A26 1.91063 0.00001 -0.00001 0.00000 -0.00001 1.91062 A27 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A28 1.91063 -0.00001 -0.00001 0.00000 -0.00001 1.91062 A29 1.91064 0.00001 0.00002 0.00000 0.00002 1.91066 A30 1.91064 -0.00001 0.00001 0.00000 0.00001 1.91064 D1 -1.04720 0.00000 -0.00001 0.00000 -0.00001 -1.04722 D2 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 1.04719 -0.00001 -0.00001 0.00000 -0.00001 1.04718 D5 -1.04719 0.00000 0.00001 0.00000 0.00001 -1.04718 D6 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D7 3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14157 D8 1.04720 0.00000 0.00001 0.00000 0.00001 1.04721 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04719 D10 3.14141 0.00000 0.00001 0.00000 0.00001 3.14142 D11 -1.04740 0.00001 -0.00001 0.00000 -0.00001 -1.04740 D12 1.04701 0.00000 0.00000 0.00000 0.00000 1.04701 D13 -1.04739 0.00000 0.00001 0.00000 0.00001 -1.04737 D14 1.04700 0.00000 -0.00001 0.00000 -0.00001 1.04699 D15 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D16 1.04701 0.00000 0.00001 0.00000 0.00001 1.04702 D17 3.14139 0.00000 -0.00001 0.00000 -0.00001 3.14139 D18 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D19 3.14157 0.00000 -0.00001 0.00000 -0.00001 3.14155 D20 1.04718 0.00000 0.00001 0.00000 0.00001 1.04719 D21 -1.04722 0.00000 -0.00001 0.00000 -0.00001 -1.04723 D22 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D23 3.14158 0.00000 0.00002 0.00000 0.00002 -3.14159 D24 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D25 1.04717 0.00000 -0.00001 0.00000 -0.00001 1.04716 D26 -1.04721 0.00000 0.00001 0.00000 0.00001 -1.04720 D27 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D28 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D29 1.04718 0.00000 0.00000 0.00000 0.00000 1.04719 D30 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D31 1.04718 0.00000 0.00001 0.00000 0.00001 1.04719 D32 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D33 -1.04721 0.00000 0.00001 0.00000 0.00001 -1.04720 D34 3.14157 0.00000 -0.00001 0.00000 -0.00001 3.14157 D35 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04722 D36 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 Item Value Threshold Converged? Maximum Force 0.138441 0.000450 NO RMS Force 0.031018 0.000300 NO Maximum Displacement 0.346715 0.001800 NO RMS Displacement 0.147236 0.001200 NO Predicted change in Energy=-4.724051D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.308019 1.221086 1.444716 2 1 0 0.784896 1.241356 1.479833 3 1 0 -0.653216 2.258250 1.479818 4 1 0 -0.653223 0.732907 2.360475 5 6 0 -0.308025 1.221094 -1.444727 6 1 0 -0.653068 0.732816 -2.360495 7 1 0 -0.653391 2.258193 -1.479895 8 1 0 0.784887 1.241534 -1.479744 9 6 0 -2.667228 0.386998 -0.000005 10 1 0 -3.069769 -0.121418 -0.880674 11 1 0 -3.069765 -0.121452 0.880646 12 1 0 -3.069676 1.403927 0.000016 13 6 0 -0.308044 -1.281226 0.000008 14 1 0 0.784859 -1.321771 -0.000003 15 1 0 -0.653271 -1.830142 0.880684 16 1 0 -0.653285 -1.830171 -0.880649 17 15 0 -0.897820 0.386963 -0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093667 0.000000 3 H 1.093664 1.761317 0.000000 4 H 1.093663 1.761317 1.761314 0.000000 5 C 2.889443 3.122168 3.122148 3.851889 0.000000 6 H 3.851895 4.132126 4.132185 4.720970 1.093664 7 H 3.122214 3.444215 2.959713 4.132183 1.093658 8 H 3.122071 2.959576 3.443960 4.132087 1.093664 9 C 2.889427 3.851884 3.122132 3.122137 2.889425 10 H 3.851886 4.720974 4.132127 4.132145 3.122135 11 H 3.122151 4.132153 3.444082 2.959646 3.851882 12 H 3.122073 4.132072 2.959555 3.444021 3.122086 13 C 2.889420 3.122150 3.851866 3.122129 2.889440 14 H 3.122134 2.959651 4.132128 3.444073 3.122144 15 H 3.122071 3.444039 4.132059 2.959562 3.851853 16 H 3.851844 4.132132 4.720910 4.132100 3.122116 17 P 1.769419 2.398216 2.398212 2.398201 1.769423 6 7 8 9 10 6 H 0.000000 7 H 1.761315 0.000000 8 H 1.761315 1.761318 0.000000 9 C 3.122234 3.122016 3.851877 0.000000 10 H 2.959735 3.443907 4.132178 1.093665 0.000000 11 H 4.132214 4.132037 4.720965 1.093665 1.761320 12 H 3.444183 2.959449 4.132035 1.093668 1.761332 13 C 3.122079 3.851865 3.122255 2.889415 3.122160 14 H 3.443963 4.132165 2.959757 3.851856 4.132141 15 H 4.132070 4.720892 4.132204 3.122074 3.444066 16 H 2.959535 4.132047 3.444216 3.122072 2.959600 17 P 2.398215 2.398192 2.398213 1.769408 2.398206 11 12 13 14 15 11 H 0.000000 12 H 1.761333 0.000000 13 C 3.122131 3.851838 0.000000 14 H 4.132122 4.720897 1.093655 0.000000 15 H 2.959572 4.132045 1.093655 1.761326 0.000000 16 H 3.444016 4.132058 1.093658 1.761325 1.761333 17 P 2.398202 2.398161 1.769375 2.398162 2.398118 16 17 16 H 0.000000 17 P 2.398127 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 -1.237851 -1.172906 0.472048 2 1 0 -1.371709 -1.945666 -0.290207 3 1 0 -0.977191 -1.679504 1.405597 4 1 0 -2.209447 -0.694015 0.622921 5 6 0 1.544575 -0.832365 -0.228681 6 1 0 2.336628 -0.137656 -0.522164 7 1 0 1.872903 -1.330518 0.687906 8 1 0 1.478295 -1.596979 -1.007831 9 6 0 0.170239 1.220933 1.269298 10 1 0 0.928953 1.965562 1.012422 11 1 0 -0.767140 1.757999 1.439546 12 1 0 0.465092 0.772425 2.222194 13 6 0 -0.476957 0.784329 -1.512650 14 1 0 -0.592306 0.059146 -2.323135 15 1 0 -1.430068 1.310743 -1.409938 16 1 0 0.266023 1.518360 -1.837098 17 15 0 -0.000004 0.000010 -0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4483947 3.4483672 3.4483470 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 267.4194721495 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= 2.81D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jo416\Year 2\3rdyearlab\JOCD_PCH34_FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998129 -0.053945 -0.022767 -0.017624 Ang= -7.01 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.822926447 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008429012 0.011922582 0.020649284 2 1 0.000593379 -0.001253094 -0.002172925 3 1 -0.001382547 0.000141325 -0.002177125 4 1 -0.001382170 -0.001956836 -0.000965969 5 6 0.008431259 0.011920545 -0.020653475 6 1 -0.001383407 -0.001953052 0.000965665 7 1 -0.001381165 0.000147868 0.002174427 8 1 0.000593928 -0.001256741 0.002177168 9 6 -0.025292939 0.000002538 0.000000735 10 1 0.002167336 -0.000697514 -0.001209397 11 1 0.002170358 -0.000695845 0.001209680 12 1 0.002169911 0.001391449 -0.000000654 13 6 0.008431927 -0.023852441 -0.000002573 14 1 0.000597234 0.002509721 0.000001046 15 1 -0.001380213 0.001802881 0.001210985 16 1 -0.001381324 0.001805167 -0.001210020 17 15 -0.000000579 0.000021446 0.000003147 ------------------------------------------------------------------- Cartesian Forces: Max 0.025292939 RMS 0.007193333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018809618 RMS 0.004372090 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08284 Eigenvalues --- 0.08284 0.08284 0.08284 0.08284 0.08284 Eigenvalues --- 0.08284 0.08284 0.08312 0.08312 0.08312 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16259 0.16259 0.16449 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37566 0.41176 0.64821 0.64821 0.64821 RFO step: Lambda=-1.75414989D-03 EMin= 4.60355378D-02 Quartic linear search produced a step of 0.22342. Iteration 1 RMS(Cart)= 0.02496366 RMS(Int)= 0.00013974 Iteration 2 RMS(Cart)= 0.00013247 RMS(Int)= 0.00008738 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06673 0.00050 0.00666 -0.00192 0.00474 2.07147 R2 2.06673 0.00050 0.00666 -0.00192 0.00474 2.07147 R3 2.06672 0.00050 0.00666 -0.00192 0.00474 2.07147 R4 3.34372 0.01878 0.06457 0.00851 0.07308 3.41680 R5 2.06673 0.00050 0.00666 -0.00192 0.00474 2.07146 R6 2.06671 0.00051 0.00666 -0.00190 0.00476 2.07147 R7 2.06673 0.00050 0.00666 -0.00192 0.00474 2.07147 R8 3.34373 0.01878 0.06458 0.00852 0.07310 3.41682 R9 2.06673 0.00050 0.00666 -0.00192 0.00474 2.07147 R10 2.06673 0.00050 0.00666 -0.00193 0.00474 2.07146 R11 2.06673 0.00050 0.00666 -0.00194 0.00472 2.07146 R12 3.34370 0.01879 0.06457 0.00851 0.07308 3.41678 R13 2.06671 0.00050 0.00666 -0.00191 0.00475 2.07146 R14 2.06671 0.00051 0.00666 -0.00191 0.00475 2.07146 R15 2.06671 0.00050 0.00666 -0.00191 0.00475 2.07146 R16 3.34363 0.01881 0.06456 0.00855 0.07312 3.41675 A1 1.87215 0.00261 -0.00577 0.02119 0.01527 1.88742 A2 1.87215 0.00261 -0.00577 0.02120 0.01527 1.88742 A3 1.94771 -0.00242 0.00549 -0.01967 -0.01435 1.93336 A4 1.87215 0.00261 -0.00577 0.02122 0.01529 1.88744 A5 1.94771 -0.00243 0.00549 -0.01975 -0.01443 1.93328 A6 1.94770 -0.00243 0.00548 -0.01974 -0.01442 1.93327 A7 1.87215 0.00261 -0.00576 0.02120 0.01528 1.88743 A8 1.87215 0.00261 -0.00577 0.02122 0.01529 1.88744 A9 1.94771 -0.00243 0.00549 -0.01972 -0.01440 1.93331 A10 1.87216 0.00261 -0.00576 0.02120 0.01527 1.88743 A11 1.94769 -0.00242 0.00548 -0.01969 -0.01437 1.93331 A12 1.94771 -0.00243 0.00549 -0.01976 -0.01444 1.93327 A13 1.87215 0.00261 -0.00576 0.02121 0.01528 1.88744 A14 1.87217 0.00261 -0.00576 0.02118 0.01526 1.88743 A15 1.94772 -0.00242 0.00549 -0.01967 -0.01435 1.93336 A16 1.87217 0.00261 -0.00576 0.02119 0.01527 1.88744 A17 1.94771 -0.00243 0.00549 -0.01974 -0.01442 1.93329 A18 1.94765 -0.00243 0.00548 -0.01973 -0.01442 1.93323 A19 1.87219 0.00260 -0.00576 0.02117 0.01525 1.88744 A20 1.87218 0.00261 -0.00576 0.02119 0.01527 1.88745 A21 1.94771 -0.00243 0.00549 -0.01974 -0.01442 1.93329 A22 1.87219 0.00260 -0.00576 0.02115 0.01523 1.88742 A23 1.94765 -0.00242 0.00548 -0.01965 -0.01434 1.93331 A24 1.94766 -0.00242 0.00548 -0.01968 -0.01436 1.93329 A25 1.91062 0.00000 0.00000 -0.00001 -0.00001 1.91061 A26 1.91062 0.00000 0.00000 -0.00004 -0.00005 1.91058 A27 1.91064 0.00000 0.00000 0.00003 0.00003 1.91067 A28 1.91062 0.00000 0.00000 0.00002 0.00001 1.91063 A29 1.91066 0.00000 0.00000 0.00000 0.00000 1.91065 A30 1.91064 0.00000 0.00000 0.00002 0.00002 1.91066 D1 -1.04722 0.00000 0.00000 0.00002 0.00001 -1.04721 D2 -3.14158 0.00000 0.00000 0.00003 0.00003 -3.14155 D3 1.04720 0.00000 0.00000 0.00002 0.00002 1.04722 D4 1.04718 0.00000 0.00000 0.00002 0.00001 1.04720 D5 -1.04718 0.00000 0.00000 0.00003 0.00003 -1.04714 D6 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14156 D7 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D8 1.04721 0.00000 0.00000 0.00002 0.00002 1.04723 D9 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D10 3.14142 0.00000 0.00000 0.00004 0.00004 3.14146 D11 -1.04740 0.00000 0.00000 -0.00001 -0.00001 -1.04742 D12 1.04701 0.00000 0.00000 0.00002 0.00002 1.04703 D13 -1.04737 0.00000 0.00000 0.00006 0.00006 -1.04731 D14 1.04699 0.00000 0.00000 0.00001 0.00001 1.04700 D15 3.14140 0.00000 0.00000 0.00004 0.00004 3.14144 D16 1.04702 0.00000 0.00000 0.00005 0.00005 1.04707 D17 3.14139 0.00000 0.00000 -0.00001 -0.00001 3.14138 D18 -1.04739 0.00000 0.00000 0.00003 0.00003 -1.04736 D19 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D20 1.04719 0.00000 0.00000 0.00003 0.00003 1.04722 D21 -1.04723 0.00000 0.00000 0.00002 0.00001 -1.04722 D22 -1.04722 0.00000 0.00000 0.00002 0.00002 -1.04720 D23 -3.14159 0.00000 0.00000 0.00006 0.00006 -3.14153 D24 1.04718 0.00000 0.00000 0.00004 0.00004 1.04722 D25 1.04716 0.00000 0.00000 -0.00001 -0.00001 1.04716 D26 -1.04720 0.00000 0.00000 0.00003 0.00003 -1.04717 D27 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D28 -1.04721 0.00000 0.00000 -0.00001 -0.00001 -1.04722 D29 1.04719 0.00000 0.00000 -0.00001 -0.00001 1.04718 D30 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D31 1.04719 0.00000 0.00000 -0.00002 -0.00001 1.04718 D32 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D33 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 D34 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D35 -1.04722 0.00000 0.00000 -0.00001 -0.00001 -1.04723 D36 1.04718 0.00000 0.00000 0.00002 0.00002 1.04720 Item Value Threshold Converged? Maximum Force 0.018810 0.000450 NO RMS Force 0.004372 0.000300 NO Maximum Displacement 0.073079 0.001800 NO RMS Displacement 0.024863 0.001200 NO Predicted change in Energy=-1.882810D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295159 1.239330 1.476279 2 1 0 0.800734 1.251818 1.497864 3 1 0 -0.648791 2.276672 1.497761 4 1 0 -0.648761 0.739276 2.385403 5 6 0 -0.295122 1.239327 -1.476308 6 1 0 -0.648558 0.739207 -2.385459 7 1 0 -0.648833 2.276643 -1.497895 8 1 0 0.800771 1.251883 -1.497709 9 6 0 -2.705900 0.387015 0.000020 10 1 0 -3.094723 -0.125414 -0.887579 11 1 0 -3.094614 -0.125413 0.887662 12 1 0 -3.094512 1.411986 0.000038 13 6 0 -0.295142 -1.317719 -0.000015 14 1 0 0.800743 -1.342556 -0.000030 15 1 0 -0.648718 -1.855029 0.887606 16 1 0 -0.648753 -1.855028 -0.887625 17 15 0 -0.897820 0.386947 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096177 0.000000 3 H 1.096173 1.775232 0.000000 4 H 1.096173 1.775235 1.775245 0.000000 5 C 2.952588 3.169662 3.169583 3.909978 0.000000 6 H 3.909992 4.176532 4.176506 4.770862 1.096172 7 H 3.169671 3.482252 2.995656 4.176541 1.096175 8 H 3.169515 2.995573 3.481991 4.176418 1.096173 9 C 2.952533 3.909974 3.169499 3.169536 2.952598 10 H 3.909975 4.770921 4.176416 4.176462 3.169683 11 H 3.169533 4.176464 3.481995 2.995515 3.909992 12 H 3.169459 4.176371 2.995397 3.481982 3.169542 13 C 2.952617 3.169717 3.909994 3.169621 2.952614 14 H 3.169642 2.995741 4.176523 3.482152 3.169612 15 H 3.169637 3.482215 4.176511 2.995633 3.910009 16 H 3.910003 4.176609 4.770851 4.176497 3.169643 17 P 1.808093 2.424196 2.424131 2.424125 1.808104 6 7 8 9 10 6 H 0.000000 7 H 1.775241 0.000000 8 H 1.775244 1.775241 0.000000 9 C 3.169733 3.169537 3.909977 0.000000 10 H 2.995820 3.482060 4.176611 1.096175 0.000000 11 H 4.176612 4.176434 4.770845 1.096171 1.775242 12 H 3.482229 2.995460 4.176374 1.096168 1.775236 13 C 3.169573 3.910010 3.169695 2.952604 3.169703 14 H 3.482023 4.176538 2.995690 3.909982 4.176582 15 H 4.176484 4.770883 4.176560 3.169632 3.482211 16 H 2.995591 4.176498 3.482272 3.169625 2.995719 17 P 2.424163 2.424168 2.424131 1.808080 2.424184 11 12 13 14 15 11 H 0.000000 12 H 1.775239 0.000000 13 C 3.169639 3.909957 0.000000 14 H 4.176511 4.770798 1.096167 0.000000 15 H 2.995660 4.176491 1.096171 1.775237 0.000000 16 H 3.482162 4.176490 1.096172 1.775244 1.775232 17 P 2.424127 2.424080 1.808067 2.424107 2.424124 16 17 16 H 0.000000 17 P 2.424116 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 -1.015570 0.353576 -1.453524 2 1 0 -0.560776 -0.067940 -2.357454 3 1 0 -2.017053 -0.077990 -1.342267 4 1 0 -1.123953 1.434725 -1.598318 5 6 0 0.155656 -1.789613 0.205616 6 1 0 0.768655 -2.028311 1.082456 7 1 0 -0.828756 -2.252394 0.341144 8 1 0 0.627445 -2.242369 -0.674169 9 6 0 -0.781200 0.709655 1.468073 10 1 0 -0.182069 0.507442 2.363479 11 1 0 -0.886210 1.795982 1.365815 12 1 0 -1.779262 0.283226 1.621748 13 6 0 1.641082 0.726366 -0.220164 14 1 0 2.134671 0.310257 -1.106056 15 1 0 1.571414 1.812942 -0.347013 16 1 0 2.275581 0.524379 0.650585 17 15 0 0.000034 0.000009 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3250615 3.3250304 3.3249517 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 263.1383865092 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= 3.29D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jo416\Year 2\3rdyearlab\JOCD_PCH34_FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.719047 -0.226209 0.526596 0.393061 Ang= -88.05 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791934. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.826596936 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002775233 0.003925764 0.006799045 2 1 -0.001553611 -0.000847818 -0.001469517 3 1 -0.000282811 -0.001744722 -0.001466017 4 1 -0.000282127 -0.000393487 -0.002243449 5 6 0.002775005 0.003920621 -0.006795376 6 1 -0.000282292 -0.000396812 0.002242882 7 1 -0.000282280 -0.001746682 0.001470155 8 1 -0.001549055 -0.000847477 0.001464033 9 6 -0.008331990 0.000001613 -0.000001906 10 1 0.002120632 0.000446624 0.000777983 11 1 0.002112135 0.000448410 -0.000774635 12 1 0.002109930 -0.000896302 0.000000327 13 6 0.002773067 -0.007849978 -0.000000263 14 1 -0.001547624 0.001694148 0.000001997 15 1 -0.000284745 0.002140116 -0.000777942 16 1 -0.000277991 0.002139827 0.000775210 17 15 0.000008523 0.000006156 -0.000002528 ------------------------------------------------------------------- Cartesian Forces: Max 0.008331990 RMS 0.002584210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001989506 RMS 0.001176995 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.67D-03 DEPred=-1.88D-03 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 8.4853D-01 4.9228D-01 Trust test= 1.95D+00 RLast= 1.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08312 Eigenvalues --- 0.08312 0.08313 0.08393 0.08393 0.08394 Eigenvalues --- 0.08394 0.08394 0.08394 0.08394 0.08394 Eigenvalues --- 0.14005 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16258 0.16259 0.27848 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38336 0.64821 0.64821 0.64821 RFO step: Lambda=-4.76796835D-04 EMin= 4.60355285D-02 Quartic linear search produced a step of 0.22979. Iteration 1 RMS(Cart)= 0.00542496 RMS(Int)= 0.00008599 Iteration 2 RMS(Cart)= 0.00007372 RMS(Int)= 0.00005373 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07147 -0.00159 0.00109 -0.00515 -0.00406 2.06741 R2 2.07147 -0.00159 0.00109 -0.00514 -0.00405 2.06741 R3 2.07147 -0.00159 0.00109 -0.00515 -0.00406 2.06741 R4 3.41680 0.00198 0.01679 -0.00087 0.01593 3.43273 R5 2.07146 -0.00159 0.00109 -0.00514 -0.00405 2.06741 R6 2.07147 -0.00159 0.00109 -0.00515 -0.00406 2.06741 R7 2.07147 -0.00159 0.00109 -0.00514 -0.00405 2.06742 R8 3.41682 0.00198 0.01680 -0.00088 0.01592 3.43274 R9 2.07147 -0.00159 0.00109 -0.00515 -0.00406 2.06741 R10 2.07146 -0.00159 0.00109 -0.00513 -0.00404 2.06742 R11 2.07146 -0.00159 0.00109 -0.00513 -0.00404 2.06741 R12 3.41678 0.00199 0.01679 -0.00086 0.01593 3.43271 R13 2.07146 -0.00159 0.00109 -0.00513 -0.00404 2.06741 R14 2.07146 -0.00159 0.00109 -0.00514 -0.00405 2.06741 R15 2.07146 -0.00159 0.00109 -0.00514 -0.00404 2.06742 R16 3.41675 0.00199 0.01680 -0.00087 0.01593 3.43268 A1 1.88742 0.00172 0.00351 0.00944 0.01285 1.90027 A2 1.88742 0.00172 0.00351 0.00944 0.01285 1.90028 A3 1.93336 -0.00164 -0.00330 -0.00906 -0.01245 1.92091 A4 1.88744 0.00171 0.00351 0.00940 0.01282 1.90026 A5 1.93328 -0.00164 -0.00332 -0.00900 -0.01242 1.92086 A6 1.93327 -0.00163 -0.00331 -0.00897 -0.01238 1.92089 A7 1.88743 0.00172 0.00351 0.00943 0.01285 1.90028 A8 1.88744 0.00171 0.00351 0.00942 0.01284 1.90028 A9 1.93331 -0.00164 -0.00331 -0.00899 -0.01240 1.92091 A10 1.88743 0.00172 0.00351 0.00944 0.01285 1.90029 A11 1.93331 -0.00165 -0.00330 -0.00907 -0.01247 1.92084 A12 1.93327 -0.00163 -0.00332 -0.00897 -0.01239 1.92088 A13 1.88744 0.00172 0.00351 0.00945 0.01286 1.90030 A14 1.88743 0.00172 0.00351 0.00946 0.01287 1.90030 A15 1.93336 -0.00165 -0.00330 -0.00909 -0.01249 1.92087 A16 1.88744 0.00171 0.00351 0.00942 0.01283 1.90027 A17 1.93329 -0.00164 -0.00331 -0.00900 -0.01241 1.92088 A18 1.93323 -0.00163 -0.00331 -0.00897 -0.01238 1.92085 A19 1.88744 0.00172 0.00351 0.00944 0.01285 1.90029 A20 1.88745 0.00171 0.00351 0.00942 0.01283 1.90028 A21 1.93329 -0.00164 -0.00331 -0.00902 -0.01243 1.92086 A22 1.88742 0.00171 0.00350 0.00943 0.01283 1.90025 A23 1.93331 -0.00164 -0.00330 -0.00901 -0.01241 1.92089 A24 1.93329 -0.00164 -0.00330 -0.00899 -0.01240 1.92090 A25 1.91061 0.00000 0.00000 -0.00001 -0.00001 1.91060 A26 1.91058 0.00000 -0.00001 0.00000 -0.00001 1.91057 A27 1.91067 0.00000 0.00001 0.00003 0.00003 1.91070 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91065 0.00000 0.00000 -0.00001 -0.00001 1.91065 A30 1.91066 0.00000 0.00000 -0.00001 -0.00001 1.91066 D1 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D2 -3.14155 0.00000 0.00001 0.00000 0.00001 -3.14154 D3 1.04722 0.00000 0.00000 0.00000 0.00001 1.04723 D4 1.04720 0.00000 0.00000 -0.00001 -0.00001 1.04719 D5 -1.04714 0.00000 0.00001 -0.00001 0.00000 -1.04714 D6 -3.14156 0.00000 0.00000 -0.00001 0.00000 -3.14157 D7 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D8 1.04723 0.00000 0.00000 -0.00001 0.00000 1.04723 D9 -1.04719 0.00000 0.00000 -0.00001 -0.00001 -1.04719 D10 3.14146 0.00000 0.00001 0.00005 0.00006 3.14152 D11 -1.04742 0.00000 0.00000 0.00005 0.00004 -1.04737 D12 1.04703 0.00000 0.00000 0.00002 0.00003 1.04706 D13 -1.04731 0.00000 0.00001 0.00002 0.00004 -1.04727 D14 1.04700 0.00000 0.00000 0.00002 0.00002 1.04702 D15 3.14144 0.00000 0.00001 0.00000 0.00001 3.14145 D16 1.04707 0.00000 0.00001 0.00002 0.00003 1.04711 D17 3.14138 0.00000 0.00000 0.00002 0.00002 3.14140 D18 -1.04736 0.00000 0.00001 0.00000 0.00000 -1.04736 D19 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D20 1.04722 0.00000 0.00001 0.00002 0.00003 1.04725 D21 -1.04722 0.00000 0.00000 0.00004 0.00004 -1.04718 D22 -1.04720 0.00000 0.00001 -0.00002 -0.00001 -1.04721 D23 -3.14153 0.00000 0.00001 -0.00001 0.00001 -3.14152 D24 1.04722 0.00000 0.00001 0.00001 0.00002 1.04724 D25 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D26 -1.04717 0.00000 0.00001 0.00001 0.00002 -1.04715 D27 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D28 -1.04722 0.00000 0.00000 0.00004 0.00004 -1.04718 D29 1.04718 0.00000 0.00000 0.00005 0.00005 1.04722 D30 -3.14159 0.00000 0.00000 0.00003 0.00004 -3.14155 D31 1.04718 0.00000 0.00000 0.00005 0.00005 1.04723 D32 3.14157 0.00000 0.00000 0.00006 0.00005 -3.14156 D33 -1.04719 0.00000 0.00000 0.00004 0.00005 -1.04714 D34 3.14156 0.00000 0.00000 0.00005 0.00005 -3.14157 D35 -1.04723 0.00000 0.00000 0.00006 0.00005 -1.04717 D36 1.04720 0.00000 0.00000 0.00004 0.00005 1.04724 Item Value Threshold Converged? Maximum Force 0.001990 0.000450 NO RMS Force 0.001177 0.000300 NO Maximum Displacement 0.015919 0.001800 NO RMS Displacement 0.005450 0.001200 NO Predicted change in Energy=-3.341731D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292352 1.243323 1.483159 2 1 0 0.801617 1.248985 1.492905 3 1 0 -0.651772 2.276581 1.492814 4 1 0 -0.651728 0.735132 2.382872 5 6 0 -0.292304 1.243292 -1.483177 6 1 0 -0.651557 0.735026 -2.382899 7 1 0 -0.651808 2.276520 -1.492892 8 1 0 0.801670 1.249027 -1.492809 9 6 0 -2.714323 0.387019 0.000031 10 1 0 -3.089582 -0.126812 -0.889941 11 1 0 -3.089552 -0.126771 0.890047 12 1 0 -3.089479 1.414714 0.000030 13 6 0 -0.292346 -1.325680 -0.000028 14 1 0 0.801623 -1.336885 -0.000007 15 1 0 -0.651749 -1.850753 0.889930 16 1 0 -0.651702 -1.850716 -0.890032 17 15 0 -0.897812 0.386943 -0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094028 0.000000 3 H 1.094028 1.779970 0.000000 4 H 1.094026 1.779972 1.779963 0.000000 5 C 2.966336 3.170766 3.170713 3.915833 0.000000 6 H 3.915840 4.171058 4.171036 4.765771 1.094028 7 H 3.170739 3.476098 2.985706 4.171022 1.094028 8 H 3.170695 2.985715 3.475961 4.171015 1.094031 9 C 2.966289 3.915801 3.170640 3.170711 2.966359 10 H 3.915785 4.765732 4.170939 4.171017 3.170786 11 H 3.170688 4.171012 3.475946 2.985697 3.915847 12 H 3.170641 4.170944 2.985571 3.475974 3.170722 13 C 2.966416 3.170885 3.915872 3.170855 2.966369 14 H 3.170811 2.985886 4.171092 3.476147 3.170770 15 H 3.170866 3.476237 4.171133 2.985913 3.915859 16 H 3.915897 4.171172 4.765767 4.171152 3.170784 17 P 1.816520 2.420735 2.420698 2.420722 1.816528 6 7 8 9 10 6 H 0.000000 7 H 1.779976 0.000000 8 H 1.779979 1.779983 0.000000 9 C 3.170879 3.170647 3.915845 0.000000 10 H 2.985910 3.475960 4.171118 1.094026 0.000000 11 H 4.171174 4.170948 4.765756 1.094032 1.779988 12 H 3.476175 2.985593 4.170979 1.094029 1.779986 13 C 3.170744 3.915827 3.170865 2.966363 3.170766 14 H 3.476021 4.171075 2.985867 3.915830 4.171060 15 H 4.171051 4.765734 4.171152 3.170766 3.476053 16 H 2.985752 4.171033 3.476210 3.170816 2.985817 17 P 2.420741 2.420689 2.420722 1.816511 2.420699 11 12 13 14 15 11 H 0.000000 12 H 1.779974 0.000000 13 C 3.170801 3.915828 0.000000 14 H 4.171069 4.765708 1.094027 0.000000 15 H 2.985799 4.171058 1.094028 1.779983 0.000000 16 H 3.476173 4.171091 1.094031 1.779978 1.779962 17 P 2.420706 2.420685 1.816498 2.420674 2.420705 16 17 16 H 0.000000 17 P 2.420709 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 -1.182780 0.159182 -1.369448 2 1 0 -0.873323 -0.471864 -2.207847 3 1 0 -2.179625 -0.150803 -1.042177 4 1 0 -1.228416 1.198852 -1.706932 5 6 0 0.063085 -1.730909 0.547458 6 1 0 0.773290 -1.837829 1.372730 7 1 0 -0.925624 -2.053172 0.887309 8 1 0 0.380619 -2.374342 -0.278418 9 6 0 -0.528769 1.053369 1.382200 10 1 0 0.177467 0.964768 2.213028 11 1 0 -0.570133 2.098895 1.062720 12 1 0 -1.521357 0.749181 1.727362 13 6 0 1.648426 0.518347 -0.560191 14 1 0 1.976466 -0.110332 -1.393286 15 1 0 1.621391 1.560388 -0.892333 16 1 0 2.368934 0.426193 0.257904 17 15 0 0.000036 0.000009 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3067429 3.3066684 3.3065760 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 262.5757364538 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 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jo416\Year 2\3rdyearlab\JOCD_PCH34_FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992125 0.099835 -0.064222 0.039953 Ang= 14.39 deg. 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. SCF Done: E(RB3LYP) = -500.826998503 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000334697 0.000471522 0.000813505 2 1 -0.000445023 -0.000148611 -0.000258111 3 1 0.000007227 -0.000465681 -0.000259701 4 1 0.000007236 0.000008158 -0.000533197 5 6 0.000330893 0.000468667 -0.000811760 6 1 0.000006532 0.000009184 0.000537022 7 1 0.000010857 -0.000468286 0.000260730 8 1 -0.000445657 -0.000148943 0.000257601 9 6 -0.000994985 -0.000008855 0.000000405 10 1 0.000424351 0.000161120 0.000277181 11 1 0.000429841 0.000159736 -0.000279746 12 1 0.000426121 -0.000319842 -0.000002390 13 6 0.000340104 -0.000945758 0.000001062 14 1 -0.000442457 0.000295050 0.000001344 15 1 0.000010630 0.000456824 -0.000275973 16 1 0.000006857 0.000460634 0.000276791 17 15 -0.000007225 0.000015081 -0.000004764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994985 RMS 0.000381310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000450311 RMS 0.000244131 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -4.02D-04 DEPred=-3.34D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 7.10D-02 DXNew= 8.4853D-01 2.1303D-01 Trust test= 1.20D+00 RLast= 7.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08312 Eigenvalues --- 0.08312 0.08313 0.08489 0.08489 0.08489 Eigenvalues --- 0.08489 0.08489 0.08489 0.08489 0.08489 Eigenvalues --- 0.11713 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16258 0.16259 0.28806 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37478 0.64821 0.64821 0.64821 RFO step: Lambda=-8.32076964D-06 EMin= 4.60354588D-02 Quartic linear search produced a step of 0.15558. Iteration 1 RMS(Cart)= 0.00171949 RMS(Int)= 0.00000825 Iteration 2 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000798 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06741 -0.00045 -0.00063 -0.00068 -0.00131 2.06610 R2 2.06741 -0.00045 -0.00063 -0.00067 -0.00131 2.06611 R3 2.06741 -0.00044 -0.00063 -0.00067 -0.00130 2.06611 R4 3.43273 -0.00029 0.00248 -0.00214 0.00034 3.43306 R5 2.06741 -0.00045 -0.00063 -0.00068 -0.00131 2.06610 R6 2.06741 -0.00045 -0.00063 -0.00068 -0.00132 2.06610 R7 2.06742 -0.00045 -0.00063 -0.00069 -0.00132 2.06610 R8 3.43274 -0.00030 0.00248 -0.00215 0.00032 3.43306 R9 2.06741 -0.00045 -0.00063 -0.00068 -0.00131 2.06610 R10 2.06742 -0.00045 -0.00063 -0.00069 -0.00132 2.06610 R11 2.06741 -0.00045 -0.00063 -0.00068 -0.00131 2.06611 R12 3.43271 -0.00029 0.00248 -0.00213 0.00034 3.43305 R13 2.06741 -0.00045 -0.00063 -0.00068 -0.00131 2.06610 R14 2.06741 -0.00045 -0.00063 -0.00068 -0.00131 2.06610 R15 2.06742 -0.00045 -0.00063 -0.00068 -0.00131 2.06611 R16 3.43268 -0.00028 0.00248 -0.00213 0.00035 3.43304 A1 1.90027 0.00030 0.00200 0.00031 0.00229 1.90256 A2 1.90028 0.00030 0.00200 0.00031 0.00229 1.90257 A3 1.92091 -0.00030 -0.00194 -0.00031 -0.00226 1.91865 A4 1.90026 0.00031 0.00199 0.00033 0.00231 1.90258 A5 1.92086 -0.00030 -0.00193 -0.00031 -0.00225 1.91861 A6 1.92089 -0.00030 -0.00193 -0.00032 -0.00226 1.91863 A7 1.90028 0.00031 0.00200 0.00034 0.00232 1.90260 A8 1.90028 0.00030 0.00200 0.00032 0.00230 1.90258 A9 1.92091 -0.00030 -0.00193 -0.00033 -0.00228 1.91863 A10 1.90029 0.00030 0.00200 0.00030 0.00229 1.90257 A11 1.92084 -0.00030 -0.00194 -0.00030 -0.00225 1.91859 A12 1.92088 -0.00030 -0.00193 -0.00031 -0.00225 1.91863 A13 1.90030 0.00030 0.00200 0.00029 0.00228 1.90258 A14 1.90030 0.00030 0.00200 0.00027 0.00226 1.90256 A15 1.92087 -0.00029 -0.00194 -0.00025 -0.00220 1.91867 A16 1.90027 0.00030 0.00200 0.00031 0.00229 1.90256 A17 1.92088 -0.00030 -0.00193 -0.00031 -0.00226 1.91862 A18 1.92085 -0.00030 -0.00193 -0.00030 -0.00224 1.91861 A19 1.90029 0.00030 0.00200 0.00029 0.00227 1.90256 A20 1.90028 0.00030 0.00200 0.00032 0.00230 1.90258 A21 1.92086 -0.00029 -0.00193 -0.00026 -0.00221 1.91865 A22 1.90025 0.00030 0.00200 0.00032 0.00230 1.90255 A23 1.92089 -0.00029 -0.00193 -0.00029 -0.00224 1.91866 A24 1.92090 -0.00030 -0.00193 -0.00035 -0.00230 1.91860 A25 1.91060 0.00000 0.00000 -0.00001 -0.00001 1.91059 A26 1.91057 0.00000 0.00000 0.00003 0.00003 1.91060 A27 1.91070 0.00000 0.00001 -0.00002 -0.00001 1.91069 A28 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A29 1.91065 0.00000 0.00000 -0.00001 -0.00001 1.91064 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91065 D1 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04719 D2 -3.14154 0.00000 0.00000 -0.00001 -0.00001 -3.14155 D3 1.04723 0.00000 0.00000 -0.00002 -0.00002 1.04721 D4 1.04719 0.00000 0.00000 0.00001 0.00001 1.04719 D5 -1.04714 0.00000 0.00000 -0.00002 -0.00002 -1.04716 D6 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D7 3.14156 0.00000 0.00000 0.00003 0.00002 3.14158 D8 1.04723 0.00000 0.00000 0.00000 0.00000 1.04723 D9 -1.04719 0.00000 0.00000 0.00000 -0.00001 -1.04720 D10 3.14152 0.00000 0.00001 -0.00001 0.00000 3.14152 D11 -1.04737 0.00000 0.00001 0.00003 0.00003 -1.04734 D12 1.04706 0.00000 0.00000 0.00002 0.00003 1.04709 D13 -1.04727 0.00000 0.00001 0.00001 0.00002 -1.04726 D14 1.04702 0.00000 0.00000 0.00005 0.00005 1.04707 D15 3.14145 0.00000 0.00000 0.00005 0.00005 3.14150 D16 1.04711 0.00000 0.00001 0.00000 0.00001 1.04711 D17 3.14140 0.00000 0.00000 0.00004 0.00004 3.14144 D18 -1.04736 0.00000 0.00000 0.00004 0.00004 -1.04732 D19 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D20 1.04725 0.00000 0.00000 -0.00002 -0.00001 1.04724 D21 -1.04718 0.00000 0.00001 -0.00001 0.00000 -1.04718 D22 -1.04721 0.00000 0.00000 0.00001 0.00000 -1.04721 D23 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14153 D24 1.04724 0.00000 0.00000 0.00000 0.00001 1.04724 D25 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D26 -1.04715 0.00000 0.00000 -0.00001 0.00000 -1.04716 D27 -3.14158 0.00000 0.00000 0.00000 0.00001 -3.14157 D28 -1.04718 0.00000 0.00001 0.00001 0.00001 -1.04717 D29 1.04722 0.00000 0.00001 -0.00003 -0.00002 1.04720 D30 -3.14155 0.00000 0.00001 -0.00002 -0.00001 -3.14156 D31 1.04723 0.00000 0.00001 0.00001 0.00002 1.04725 D32 -3.14156 0.00000 0.00001 -0.00002 -0.00001 -3.14157 D33 -1.04714 0.00000 0.00001 -0.00001 -0.00001 -1.04715 D34 -3.14157 0.00000 0.00001 0.00000 0.00001 -3.14157 D35 -1.04717 0.00000 0.00001 -0.00003 -0.00002 -1.04719 D36 1.04724 0.00000 0.00001 -0.00002 -0.00002 1.04722 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.004465 0.001800 NO RMS Displacement 0.001721 0.001200 NO Predicted change in Energy=-1.134910D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292282 1.243419 1.483299 2 1 0 0.801015 1.247833 1.490888 3 1 0 -0.652630 2.275640 1.490810 4 1 0 -0.652589 0.733890 2.381042 5 6 0 -0.292239 1.243380 -1.483307 6 1 0 -0.652450 0.733777 -2.381042 7 1 0 -0.652648 2.275573 -1.490871 8 1 0 0.801062 1.247853 -1.490801 9 6 0 -2.714518 0.387004 0.000018 10 1 0 -3.087258 -0.126914 -0.890110 11 1 0 -3.087189 -0.126882 0.890194 12 1 0 -3.087147 1.414881 0.000009 13 6 0 -0.292277 -1.325838 -0.000022 14 1 0 0.801022 -1.334607 -0.000004 15 1 0 -0.652610 -1.848554 0.890096 16 1 0 -0.652595 -1.848466 -0.890198 17 15 0 -0.897825 0.386955 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093333 0.000000 3 H 1.093337 1.780301 0.000000 4 H 1.093336 1.780303 1.780311 0.000000 5 C 2.966606 3.168763 3.168725 3.914413 0.000000 6 H 3.914408 4.167572 4.167563 4.762084 1.093332 7 H 3.168737 3.472790 2.981681 4.167553 1.093332 8 H 3.168705 2.981688 3.472689 4.167544 1.093335 9 C 2.966614 3.914421 3.168721 3.168779 2.966660 10 H 3.914431 4.762116 4.167548 4.167617 3.168867 11 H 3.168754 4.167590 3.472741 2.981750 3.914444 12 H 3.168725 4.167545 2.981655 3.472771 3.168777 13 C 2.966702 3.168893 3.914470 3.168875 2.966650 14 H 3.168868 2.981905 4.167676 3.472902 3.168821 15 H 3.168915 3.472980 4.167713 2.981936 3.914455 16 H 3.914469 4.167688 4.762085 4.167682 3.168776 17 P 1.816699 2.418660 2.418630 2.418651 1.816699 6 7 8 9 10 6 H 0.000000 7 H 1.780320 0.000000 8 H 1.780309 1.780303 0.000000 9 C 3.168883 3.168715 3.914448 0.000000 10 H 2.981938 3.472778 4.167714 1.093332 0.000000 11 H 4.167694 4.167523 4.762093 1.093333 1.780304 12 H 3.472903 2.981660 4.167562 1.093337 1.780294 13 C 3.168753 3.914416 3.168864 2.966661 3.168847 14 H 3.472771 4.167642 2.981875 3.914456 4.167677 15 H 4.167586 4.762082 4.167681 3.168820 3.472850 16 H 2.981710 4.167554 3.472900 3.168806 2.981832 17 P 2.418646 2.418612 2.418645 1.816693 2.418671 11 12 13 14 15 11 H 0.000000 12 H 1.780299 0.000000 13 C 3.168835 3.914440 0.000000 14 H 4.167642 4.762095 1.093334 0.000000 15 H 2.981833 4.167642 1.093334 1.780299 0.000000 16 H 3.472879 4.167607 1.093336 1.780309 1.780294 17 P 2.418634 2.418629 1.816686 2.418648 2.418657 16 17 16 H 0.000000 17 P 2.418614 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 -1.159529 -0.242001 -1.377418 2 1 0 -0.945801 -1.187699 -1.882741 3 1 0 -2.185866 -0.263288 -1.001167 4 1 0 -1.060552 0.576055 -2.096007 5 6 0 -0.174849 -1.365270 1.185672 6 1 0 0.520146 -1.227092 2.018297 7 1 0 -1.196170 -1.392202 1.574969 8 1 0 0.043830 -2.316700 0.693390 9 6 0 -0.366112 1.573814 0.830319 10 1 0 0.327810 1.727131 1.661187 11 1 0 -0.263100 2.401136 0.122998 12 1 0 -1.388426 1.561734 1.217763 13 6 0 1.700461 0.033443 -0.638562 14 1 0 1.928851 -0.910827 -1.140130 15 1 0 1.814117 0.852931 -1.353336 16 1 0 2.404929 0.178819 0.184831 17 15 0 0.000027 0.000006 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3080220 3.3079649 3.3078775 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 262.6425616422 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 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jo416\Year 2\3rdyearlab\JOCD_PCH34_FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976935 0.201728 0.010397 0.069253 Ang= 24.66 deg. 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. SCF Done: E(RB3LYP) = -500.827011089 A.U. after 7 cycles NFock= 7 Conv=0.14D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033864 -0.000039027 -0.000046523 2 1 -0.000027611 -0.000006008 -0.000011075 3 1 0.000002144 -0.000030900 -0.000003676 4 1 0.000002507 0.000006430 -0.000035627 5 6 -0.000025064 -0.000033438 0.000070836 6 1 0.000003195 0.000008547 0.000027513 7 1 0.000004013 -0.000029306 0.000011885 8 1 -0.000031983 -0.000006614 0.000013172 9 6 0.000058147 -0.000000532 -0.000005653 10 1 0.000023859 0.000009722 0.000018819 11 1 0.000019735 0.000009901 -0.000019848 12 1 0.000021425 -0.000023743 -0.000001947 13 6 -0.000022699 0.000059199 -0.000002393 14 1 -0.000029451 0.000012319 -0.000000062 15 1 0.000003281 0.000025653 -0.000020113 16 1 0.000005476 0.000023599 0.000021628 17 15 0.000026889 0.000014199 -0.000016937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070836 RMS 0.000025294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146041 RMS 0.000032144 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.26D-05 DEPred=-1.13D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 8.4853D-01 3.6126D-02 Trust test= 1.11D+00 RLast= 1.20D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04603 0.04604 0.04604 0.04604 0.08311 Eigenvalues --- 0.08312 0.08312 0.08506 0.08506 0.08506 Eigenvalues --- 0.08506 0.08506 0.08506 0.08506 0.08506 Eigenvalues --- 0.12044 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16259 0.16260 0.26399 Eigenvalues --- 0.36382 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.64820 0.64821 0.64821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.63357421D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04358 -0.04358 Iteration 1 RMS(Cart)= 0.00026322 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06610 -0.00003 -0.00006 -0.00002 -0.00007 2.06602 R2 2.06611 -0.00003 -0.00006 -0.00003 -0.00008 2.06602 R3 2.06611 -0.00004 -0.00006 -0.00004 -0.00010 2.06601 R4 3.43306 -0.00013 0.00001 -0.00053 -0.00051 3.43255 R5 2.06610 -0.00003 -0.00006 -0.00002 -0.00007 2.06603 R6 2.06610 -0.00003 -0.00006 -0.00003 -0.00009 2.06601 R7 2.06610 -0.00003 -0.00006 -0.00004 -0.00009 2.06601 R8 3.43306 -0.00015 0.00001 -0.00055 -0.00054 3.43252 R9 2.06610 -0.00003 -0.00006 -0.00003 -0.00009 2.06601 R10 2.06610 -0.00003 -0.00006 -0.00002 -0.00008 2.06602 R11 2.06611 -0.00003 -0.00006 -0.00003 -0.00008 2.06602 R12 3.43305 -0.00012 0.00001 -0.00052 -0.00050 3.43255 R13 2.06610 -0.00003 -0.00006 -0.00003 -0.00009 2.06602 R14 2.06610 -0.00003 -0.00006 -0.00003 -0.00008 2.06602 R15 2.06611 -0.00003 -0.00006 -0.00003 -0.00009 2.06602 R16 3.43304 -0.00013 0.00002 -0.00053 -0.00051 3.43253 A1 1.90256 0.00001 0.00010 -0.00007 0.00003 1.90259 A2 1.90257 0.00001 0.00010 -0.00005 0.00004 1.90261 A3 1.91865 -0.00002 -0.00010 0.00004 -0.00005 1.91859 A4 1.90258 0.00001 0.00010 -0.00009 0.00001 1.90259 A5 1.91861 -0.00001 -0.00010 0.00011 0.00002 1.91862 A6 1.91863 -0.00001 -0.00010 0.00005 -0.00004 1.91859 A7 1.90260 0.00001 0.00010 -0.00009 0.00002 1.90262 A8 1.90258 0.00001 0.00010 -0.00007 0.00003 1.90262 A9 1.91863 -0.00001 -0.00010 0.00008 -0.00002 1.91861 A10 1.90257 0.00001 0.00010 -0.00006 0.00004 1.90262 A11 1.91859 -0.00001 -0.00010 0.00007 -0.00003 1.91855 A12 1.91863 -0.00001 -0.00010 0.00006 -0.00004 1.91858 A13 1.90258 0.00001 0.00010 -0.00007 0.00003 1.90261 A14 1.90256 0.00001 0.00010 -0.00006 0.00004 1.90260 A15 1.91867 -0.00001 -0.00010 0.00005 -0.00004 1.91863 A16 1.90256 0.00001 0.00010 -0.00007 0.00003 1.90260 A17 1.91862 -0.00001 -0.00010 0.00007 -0.00003 1.91859 A18 1.91861 -0.00001 -0.00010 0.00006 -0.00003 1.91858 A19 1.90256 0.00001 0.00010 -0.00007 0.00003 1.90260 A20 1.90258 0.00001 0.00010 -0.00007 0.00003 1.90261 A21 1.91865 -0.00001 -0.00010 0.00008 -0.00002 1.91863 A22 1.90255 0.00001 0.00010 -0.00007 0.00003 1.90258 A23 1.91866 -0.00002 -0.00010 0.00003 -0.00007 1.91859 A24 1.91860 -0.00001 -0.00010 0.00009 -0.00001 1.91859 A25 1.91059 0.00000 0.00000 0.00004 0.00004 1.91063 A26 1.91060 0.00000 0.00000 -0.00001 -0.00001 1.91059 A27 1.91069 0.00000 0.00000 -0.00003 -0.00003 1.91066 A28 1.91064 0.00000 0.00000 -0.00003 -0.00003 1.91061 A29 1.91064 0.00000 0.00000 0.00004 0.00004 1.91068 A30 1.91065 0.00000 0.00000 -0.00002 -0.00002 1.91063 D1 -1.04719 0.00000 0.00000 -0.00001 -0.00001 -1.04721 D2 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D3 1.04721 0.00000 0.00000 0.00005 0.00005 1.04726 D4 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D5 -1.04716 0.00000 0.00000 0.00001 0.00001 -1.04715 D6 -3.14159 0.00000 0.00000 0.00006 0.00006 -3.14153 D7 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14158 D8 1.04723 0.00000 0.00000 0.00000 0.00000 1.04723 D9 -1.04720 0.00000 0.00000 0.00006 0.00005 -1.04714 D10 3.14152 0.00000 0.00000 0.00003 0.00003 3.14155 D11 -1.04734 0.00000 0.00000 0.00003 0.00003 -1.04731 D12 1.04709 0.00000 0.00000 0.00001 0.00001 1.04710 D13 -1.04726 0.00000 0.00000 0.00001 0.00002 -1.04724 D14 1.04707 0.00000 0.00000 0.00002 0.00002 1.04709 D15 3.14150 0.00000 0.00000 0.00000 0.00000 3.14149 D16 1.04711 0.00000 0.00000 0.00002 0.00002 1.04714 D17 3.14144 0.00000 0.00000 0.00002 0.00003 3.14146 D18 -1.04732 0.00000 0.00000 0.00001 0.00001 -1.04731 D19 3.14155 0.00000 0.00000 0.00005 0.00005 -3.14158 D20 1.04724 0.00000 0.00000 0.00002 0.00002 1.04726 D21 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D22 -1.04721 0.00000 0.00000 0.00005 0.00005 -1.04716 D23 -3.14153 0.00000 0.00000 0.00002 0.00002 -3.14151 D24 1.04724 0.00000 0.00000 -0.00001 -0.00001 1.04724 D25 1.04716 0.00000 0.00000 0.00005 0.00005 1.04721 D26 -1.04716 0.00000 0.00000 0.00002 0.00002 -1.04714 D27 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D28 -1.04717 0.00000 0.00000 -0.00004 -0.00003 -1.04720 D29 1.04720 0.00000 0.00000 0.00002 0.00002 1.04723 D30 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D31 1.04725 0.00000 0.00000 -0.00005 -0.00005 1.04720 D32 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D33 -1.04715 0.00000 0.00000 -0.00001 -0.00001 -1.04716 D34 -3.14157 0.00000 0.00000 -0.00006 -0.00006 3.14156 D35 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D36 1.04722 0.00000 0.00000 -0.00002 -0.00002 1.04720 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000709 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-1.583047D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8167 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8167 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8167 -DE/DX = -0.0001 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8167 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 109.0089 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0092 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9305 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0096 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.928 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9296 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0111 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0099 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9294 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0093 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9269 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9292 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0096 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0084 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9317 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0088 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9289 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9283 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0088 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0097 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9303 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0082 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.931 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9277 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4685 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4691 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4743 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4716 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4715 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4723 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -59.9998 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -179.9973 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 60.0007 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 59.9997 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -59.9979 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -179.9998 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 179.9994 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.0018 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -60.0001 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 179.9959 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0081 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 59.9936 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -60.0033 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 59.9927 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 179.9944 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) 59.9951 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 179.9912 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) -60.0071 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) -180.0022 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 60.0022 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -59.999 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0005 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -179.9961 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0027 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 59.998 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -59.9976 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -179.9988 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -59.9984 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 60.0003 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -179.9984 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 60.0028 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -179.9985 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -59.9972 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 180.0015 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -59.9998 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 60.0015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292282 1.243419 1.483299 2 1 0 0.801015 1.247833 1.490888 3 1 0 -0.652630 2.275640 1.490810 4 1 0 -0.652589 0.733890 2.381042 5 6 0 -0.292239 1.243380 -1.483307 6 1 0 -0.652450 0.733777 -2.381042 7 1 0 -0.652648 2.275573 -1.490871 8 1 0 0.801062 1.247853 -1.490801 9 6 0 -2.714518 0.387004 0.000018 10 1 0 -3.087258 -0.126914 -0.890110 11 1 0 -3.087189 -0.126882 0.890194 12 1 0 -3.087147 1.414881 0.000009 13 6 0 -0.292277 -1.325838 -0.000022 14 1 0 0.801022 -1.334607 -0.000004 15 1 0 -0.652610 -1.848554 0.890096 16 1 0 -0.652595 -1.848466 -0.890198 17 15 0 -0.897825 0.386955 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093333 0.000000 3 H 1.093337 1.780301 0.000000 4 H 1.093336 1.780303 1.780311 0.000000 5 C 2.966606 3.168763 3.168725 3.914413 0.000000 6 H 3.914408 4.167572 4.167563 4.762084 1.093332 7 H 3.168737 3.472790 2.981681 4.167553 1.093332 8 H 3.168705 2.981688 3.472689 4.167544 1.093335 9 C 2.966614 3.914421 3.168721 3.168779 2.966660 10 H 3.914431 4.762116 4.167548 4.167617 3.168867 11 H 3.168754 4.167590 3.472741 2.981750 3.914444 12 H 3.168725 4.167545 2.981655 3.472771 3.168777 13 C 2.966702 3.168893 3.914470 3.168875 2.966650 14 H 3.168868 2.981905 4.167676 3.472902 3.168821 15 H 3.168915 3.472980 4.167713 2.981936 3.914455 16 H 3.914469 4.167688 4.762085 4.167682 3.168776 17 P 1.816699 2.418660 2.418630 2.418651 1.816699 6 7 8 9 10 6 H 0.000000 7 H 1.780320 0.000000 8 H 1.780309 1.780303 0.000000 9 C 3.168883 3.168715 3.914448 0.000000 10 H 2.981938 3.472778 4.167714 1.093332 0.000000 11 H 4.167694 4.167523 4.762093 1.093333 1.780304 12 H 3.472903 2.981660 4.167562 1.093337 1.780294 13 C 3.168753 3.914416 3.168864 2.966661 3.168847 14 H 3.472771 4.167642 2.981875 3.914456 4.167677 15 H 4.167586 4.762082 4.167681 3.168820 3.472850 16 H 2.981710 4.167554 3.472900 3.168806 2.981832 17 P 2.418646 2.418612 2.418645 1.816693 2.418671 11 12 13 14 15 11 H 0.000000 12 H 1.780299 0.000000 13 C 3.168835 3.914440 0.000000 14 H 4.167642 4.762095 1.093334 0.000000 15 H 2.981833 4.167642 1.093334 1.780299 0.000000 16 H 3.472879 4.167607 1.093336 1.780309 1.780294 17 P 2.418634 2.418629 1.816686 2.418648 2.418657 16 17 16 H 0.000000 17 P 2.418614 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 -1.159529 -0.242001 -1.377418 2 1 0 -0.945801 -1.187699 -1.882741 3 1 0 -2.185866 -0.263288 -1.001167 4 1 0 -1.060552 0.576055 -2.096007 5 6 0 -0.174849 -1.365270 1.185672 6 1 0 0.520146 -1.227092 2.018297 7 1 0 -1.196170 -1.392202 1.574969 8 1 0 0.043830 -2.316700 0.693390 9 6 0 -0.366112 1.573814 0.830319 10 1 0 0.327810 1.727131 1.661187 11 1 0 -0.263100 2.401136 0.122998 12 1 0 -1.388426 1.561734 1.217763 13 6 0 1.700461 0.033443 -0.638562 14 1 0 1.928851 -0.910827 -1.140130 15 1 0 1.814117 0.852931 -1.353336 16 1 0 2.404929 0.178819 0.184831 17 15 0 0.000027 0.000006 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3080220 3.3079649 3.3078775 ********************************************************************** 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 -10.37614 -10.37614 -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 -0.63370 Alpha occ. eigenvalues -- -0.63369 -0.63369 -0.60223 -0.60223 -0.57875 Alpha occ. eigenvalues -- -0.57875 -0.57875 -0.53926 -0.53926 -0.53925 Alpha virt. eigenvalues -- -0.11011 -0.11010 -0.11010 -0.10152 -0.05119 Alpha virt. eigenvalues -- -0.04127 -0.04127 -0.03822 -0.03822 -0.03822 Alpha virt. eigenvalues -- 0.00635 0.00635 0.00635 0.02555 0.02555 Alpha virt. eigenvalues -- 0.02555 0.19719 0.19719 0.19719 0.24758 Alpha virt. eigenvalues -- 0.24758 0.29674 0.43578 0.43578 0.43580 Alpha virt. eigenvalues -- 0.46742 0.46742 0.46743 0.47398 0.56972 Alpha virt. eigenvalues -- 0.56972 0.57681 0.57681 0.57683 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68546 0.69738 0.69739 0.69739 Alpha virt. eigenvalues -- 0.71106 0.71604 0.71604 0.71604 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 1.50565 Alpha virt. eigenvalues -- 1.50569 1.75088 1.85232 1.85233 1.85233 Alpha virt. eigenvalues -- 1.85330 1.87427 1.87427 1.88004 1.88005 Alpha virt. eigenvalues -- 1.88005 1.93268 1.93268 1.93268 1.96514 Alpha virt. eigenvalues -- 1.96514 1.96515 2.14675 2.14675 2.14676 Alpha virt. eigenvalues -- 2.19090 2.19091 2.19091 2.19393 2.19393 Alpha virt. eigenvalues -- 2.41961 2.47505 2.47506 2.47507 2.61128 Alpha virt. eigenvalues -- 2.61128 2.65358 2.65358 2.65359 2.67376 Alpha virt. eigenvalues -- 2.67377 2.67377 2.95810 3.00639 3.00640 Alpha virt. eigenvalues -- 3.00641 3.22453 3.22453 3.22453 3.24323 Alpha virt. eigenvalues -- 3.24323 3.25155 3.25155 3.25155 3.34964 Alpha virt. eigenvalues -- 4.26247 4.27334 4.27334 4.27335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135755 0.377506 0.377504 0.377508 -0.032236 0.001666 2 H 0.377506 0.484076 -0.016369 -0.016367 -0.001792 0.000006 3 H 0.377504 -0.016369 0.484075 -0.016366 -0.001792 0.000006 4 H 0.377508 -0.016367 -0.016366 0.484073 0.001666 -0.000029 5 C -0.032236 -0.001792 -0.001792 0.001666 5.135751 0.377507 6 H 0.001666 0.000006 0.000006 -0.000029 0.377507 0.484076 7 H -0.001792 -0.000137 0.000784 0.000006 0.377507 -0.016366 8 H -0.001792 0.000785 -0.000137 0.000006 0.377508 -0.016367 9 C -0.032234 0.001666 -0.001792 -0.001792 -0.032232 -0.001791 10 H 0.001666 -0.000029 0.000006 0.000006 -0.001791 0.000784 11 H -0.001792 0.000006 -0.000137 0.000785 0.001666 0.000006 12 H -0.001792 0.000006 0.000785 -0.000137 -0.001792 -0.000137 13 C -0.032229 -0.001791 0.001666 -0.001792 -0.032232 -0.001792 14 H -0.001792 0.000784 0.000006 -0.000137 -0.001792 -0.000137 15 H -0.001791 -0.000137 0.000006 0.000784 0.001666 0.000006 16 H 0.001666 0.000006 -0.000029 0.000006 -0.001792 0.000785 17 P 0.345220 -0.021431 -0.021428 -0.021431 0.345213 -0.021432 7 8 9 10 11 12 1 C -0.001792 -0.001792 -0.032234 0.001666 -0.001792 -0.001792 2 H -0.000137 0.000785 0.001666 -0.000029 0.000006 0.000006 3 H 0.000784 -0.000137 -0.001792 0.000006 -0.000137 0.000785 4 H 0.000006 0.000006 -0.001792 0.000006 0.000785 -0.000137 5 C 0.377507 0.377508 -0.032232 -0.001791 0.001666 -0.001792 6 H -0.016366 -0.016367 -0.001791 0.000784 0.000006 -0.000137 7 H 0.484077 -0.016368 -0.001792 -0.000137 0.000006 0.000785 8 H -0.016368 0.484075 0.001666 0.000006 -0.000029 0.000006 9 C -0.001792 0.001666 5.135764 0.377508 0.377505 0.377503 10 H -0.000137 0.000006 0.377508 0.484066 -0.016366 -0.016367 11 H 0.000006 -0.000029 0.377505 -0.016366 0.484072 -0.016368 12 H 0.000785 0.000006 0.377503 -0.016367 -0.016368 0.484075 13 C 0.001666 -0.001791 -0.032232 -0.001792 -0.001792 0.001666 14 H 0.000006 0.000784 0.001666 0.000006 0.000006 -0.000029 15 H -0.000029 0.000006 -0.001792 -0.000137 0.000784 0.000006 16 H 0.000006 -0.000137 -0.001792 0.000784 -0.000137 0.000006 17 P -0.021430 -0.021430 0.345221 -0.021430 -0.021431 -0.021429 13 14 15 16 17 1 C -0.032229 -0.001792 -0.001791 0.001666 0.345220 2 H -0.001791 0.000784 -0.000137 0.000006 -0.021431 3 H 0.001666 0.000006 0.000006 -0.000029 -0.021428 4 H -0.001792 -0.000137 0.000784 0.000006 -0.021431 5 C -0.032232 -0.001792 0.001666 -0.001792 0.345213 6 H -0.001792 -0.000137 0.000006 0.000785 -0.021432 7 H 0.001666 0.000006 -0.000029 0.000006 -0.021430 8 H -0.001791 0.000784 0.000006 -0.000137 -0.021430 9 C -0.032232 0.001666 -0.001792 -0.001792 0.345221 10 H -0.001792 0.000006 -0.000137 0.000784 -0.021430 11 H -0.001792 0.000006 0.000784 -0.000137 -0.021431 12 H 0.001666 -0.000029 0.000006 0.000006 -0.021429 13 C 5.135755 0.377507 0.377506 0.377505 0.345218 14 H 0.377507 0.484069 -0.016367 -0.016367 -0.021430 15 H 0.377506 -0.016367 0.484071 -0.016368 -0.021429 16 H 0.377505 -0.016367 -0.016368 0.484074 -0.021431 17 P 0.345218 -0.021430 -0.021429 -0.021431 13.150705 Mulliken charges: 1 1 C -0.511040 2 H 0.193215 3 H 0.193215 4 H 0.193214 5 C -0.511032 6 H 0.193212 7 H 0.193211 8 H 0.193212 9 C -0.511051 10 H 0.193219 11 H 0.193218 12 H 0.193217 13 C -0.511046 14 H 0.193218 15 H 0.193218 16 H 0.193217 17 P 0.725584 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068603 5 C 0.068603 9 C 0.068603 13 C 0.068607 17 P 0.725584 Electronic spatial extent (au): = 603.2710 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2623 YY= -31.2626 ZZ= -31.2630 XY= 0.0000 XZ= -0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0004 YY= 0.0000 ZZ= -0.0004 XY= 0.0000 XZ= -0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4245 YYY= 0.5773 ZZZ= -0.2737 XYY= -0.5598 XXY= -0.0255 XXZ= -1.5303 XZZ= -0.8636 YZZ= -0.5511 YYZ= 1.8033 XYZ= -0.2666 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -233.8525 YYYY= -235.2500 ZZZZ= -243.5420 XXXY= 1.1535 XXXZ= -2.5434 YYYX= -2.3607 YYYZ= 0.5856 ZZZX= 5.1025 ZZZY= -1.8355 XXYY= -85.1023 XXZZ= -76.7986 YYZZ= -75.3935 XXYZ= 1.2521 YYXZ= -2.5597 ZZXY= 1.2075 N-N= 2.626425616422D+02 E-N=-1.693500912805D+03 KE= 4.978518647884D+02 ******************************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: JOCD_PCH34_FREQ Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25531 2 C 1 S Val( 2S) 1.20604 -0.52901 3 C 1 S Ryd( 3S) 0.00142 1.00827 4 C 1 S Ryd( 4S) 0.00001 4.10816 5 C 1 px Val( 2p) 1.27403 -0.32029 6 C 1 px Ryd( 3p) 0.00159 0.48702 7 C 1 py Val( 2p) 1.31561 -0.30318 8 C 1 py Ryd( 3p) 0.00090 0.50256 9 C 1 pz Val( 2p) 1.25617 -0.32765 10 C 1 pz Ryd( 3p) 0.00189 0.48036 11 C 1 dxy Ryd( 3d) 0.00026 1.82384 12 C 1 dxz Ryd( 3d) 0.00113 2.02486 13 C 1 dyz Ryd( 3d) 0.00060 2.26241 14 C 1 dx2y2 Ryd( 3d) 0.00078 2.29032 15 C 1 dz2 Ryd( 3d) 0.00025 1.82555 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) 0.00008 2.15386 19 H 2 py Ryd( 2p) 0.00026 2.66289 20 H 2 pz Ryd( 2p) 0.00015 2.27891 21 H 3 S Val( 1S) 0.70114 -0.07626 22 H 3 S Ryd( 2S) 0.00056 0.49629 23 H 3 px Ryd( 2p) 0.00033 2.75244 24 H 3 py Ryd( 2p) 0.00005 2.14017 25 H 3 pz Ryd( 2p) 0.00010 2.20304 26 H 4 S Val( 1S) 0.70114 -0.07625 27 H 4 S Ryd( 2S) 0.00056 0.49629 28 H 4 px Ryd( 2p) 0.00007 2.13400 29 H 4 py Ryd( 2p) 0.00020 2.52832 30 H 4 pz Ryd( 2p) 0.00021 2.43333 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 1.00827 34 C 5 S Ryd( 4S) 0.00001 4.10816 35 C 5 px Val( 2p) 1.31651 -0.30280 36 C 5 px Ryd( 3p) 0.00089 0.50289 37 C 5 py Val( 2p) 1.25724 -0.32720 38 C 5 py Ryd( 3p) 0.00187 0.48076 39 C 5 pz Val( 2p) 1.27205 -0.32110 40 C 5 pz Ryd( 3p) 0.00162 0.48629 41 C 5 dxy Ryd( 3d) 0.00020 1.81279 42 C 5 dxz Ryd( 3d) 0.00058 2.21359 43 C 5 dyz Ryd( 3d) 0.00120 2.08589 44 C 5 dx2y2 Ryd( 3d) 0.00085 2.25365 45 C 5 dz2 Ryd( 3d) 0.00019 1.86108 46 H 6 S Val( 1S) 0.70115 -0.07625 47 H 6 S Ryd( 2S) 0.00056 0.49629 48 H 6 px Ryd( 2p) 0.00016 2.42064 49 H 6 py Ryd( 2p) 0.00008 2.13454 50 H 6 pz Ryd( 2p) 0.00025 2.54049 51 H 7 S Val( 1S) 0.70115 -0.07625 52 H 7 S Ryd( 2S) 0.00056 0.49629 53 H 7 px Ryd( 2p) 0.00029 2.74941 54 H 7 py Ryd( 2p) 0.00008 2.12560 55 H 7 pz Ryd( 2p) 0.00011 2.22065 56 H 8 S Val( 1S) 0.70114 -0.07625 57 H 8 S Ryd( 2S) 0.00056 0.49629 58 H 8 px Ryd( 2p) 0.00006 2.16767 59 H 8 py Ryd( 2p) 0.00031 2.66265 60 H 8 pz Ryd( 2p) 0.00012 2.26533 61 C 9 S Cor( 1S) 1.99942 -10.25531 62 C 9 S Val( 2S) 1.20604 -0.52901 63 C 9 S Ryd( 3S) 0.00142 1.00827 64 C 9 S Ryd( 4S) 0.00001 4.10816 65 C 9 px Val( 2p) 1.31317 -0.30418 66 C 9 px Ryd( 3p) 0.00094 0.50164 67 C 9 py Val( 2p) 1.23743 -0.33536 68 C 9 py Ryd( 3p) 0.00220 0.47335 69 C 9 pz Val( 2p) 1.29522 -0.31157 70 C 9 pz Ryd( 3p) 0.00124 0.49494 71 C 9 dxy Ryd( 3d) 0.00020 1.77921 72 C 9 dxz Ryd( 3d) 0.00066 2.22599 73 C 9 dyz Ryd( 3d) 0.00094 2.14075 74 C 9 dx2y2 Ryd( 3d) 0.00093 2.20523 75 C 9 dz2 Ryd( 3d) 0.00028 1.87580 76 H 10 S Val( 1S) 0.70114 -0.07625 77 H 10 S Ryd( 2S) 0.00056 0.49628 78 H 10 px Ryd( 2p) 0.00016 2.41787 79 H 10 py Ryd( 2p) 0.00010 2.13540 80 H 10 pz Ryd( 2p) 0.00023 2.54239 81 H 11 S Val( 1S) 0.70114 -0.07625 82 H 11 S Ryd( 2S) 0.00056 0.49629 83 H 11 px Ryd( 2p) 0.00005 2.14513 84 H 11 py Ryd( 2p) 0.00027 2.52895 85 H 11 pz Ryd( 2p) 0.00016 2.42159 86 H 12 S Val( 1S) 0.70114 -0.07626 87 H 12 S Ryd( 2S) 0.00056 0.49629 88 H 12 px Ryd( 2p) 0.00030 2.75126 89 H 12 py Ryd( 2p) 0.00009 2.11974 90 H 12 pz Ryd( 2p) 0.00010 2.22465 91 C 13 S Cor( 1S) 1.99942 -10.25531 92 C 13 S Val( 2S) 1.20604 -0.52902 93 C 13 S Ryd( 3S) 0.00142 1.00827 94 C 13 S Ryd( 4S) 0.00001 4.10816 95 C 13 px Val( 2p) 1.22402 -0.34088 96 C 13 px Ryd( 3p) 0.00242 0.46834 97 C 13 py Val( 2p) 1.31748 -0.30242 98 C 13 py Ryd( 3p) 0.00087 0.50325 99 C 13 pz Val( 2p) 1.30433 -0.30783 100 C 13 pz Ryd( 3p) 0.00109 0.49833 101 C 13 dxy Ryd( 3d) 0.00007 1.79100 102 C 13 dxz Ryd( 3d) 0.00071 2.10195 103 C 13 dyz Ryd( 3d) 0.00074 2.30736 104 C 13 dx2y2 Ryd( 3d) 0.00111 2.15718 105 C 13 dz2 Ryd( 3d) 0.00038 1.86949 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) 0.00011 2.14981 109 H 14 py Ryd( 2p) 0.00025 2.65974 110 H 14 pz Ryd( 2p) 0.00012 2.28610 111 H 15 S Val( 1S) 0.70114 -0.07625 112 H 15 S Ryd( 2S) 0.00056 0.49628 113 H 15 px Ryd( 2p) 0.00010 2.12540 114 H 15 py Ryd( 2p) 0.00020 2.53194 115 H 15 pz Ryd( 2p) 0.00018 2.43831 116 H 16 S Val( 1S) 0.70114 -0.07626 117 H 16 S Ryd( 2S) 0.00056 0.49629 118 H 16 px Ryd( 2p) 0.00023 2.41501 119 H 16 py Ryd( 2p) 0.00005 2.15269 120 H 16 pz Ryd( 2p) 0.00020 2.52794 121 P 17 S Cor( 1S) 2.00000 -76.49196 122 P 17 S Cor( 2S) 1.99865 -7.46638 123 P 17 S Val( 3S) 1.03721 -0.56902 124 P 17 S Ryd( 4S) 0.00204 0.50118 125 P 17 S Ryd( 5S) 0.00000 3.25233 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 -0.24750 131 P 17 py Ryd( 4p) 0.00056 0.22891 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 0.22890 135 P 17 dxy Ryd( 3d) 0.00515 0.67328 136 P 17 dxz Ryd( 3d) 0.00995 0.83240 137 P 17 dyz Ryd( 3d) 0.01076 0.85932 138 P 17 dx2y2 Ryd( 3d) 0.01115 0.87221 139 P 17 dz2 Ryd( 3d) 0.00594 0.69961 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 -1.06009 1.99942 5.05185 0.00882 7.06009 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 0.70114 0.00104 0.70219 C 5 -1.06008 1.99942 5.05184 0.00882 7.06008 H 6 0.29781 0.00000 0.70115 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 -1.06010 1.99942 5.05186 0.00882 7.06010 H 10 0.29782 0.00000 0.70114 0.00104 0.70218 H 11 0.29781 0.00000 0.70114 0.00104 0.70219 H 12 0.29781 0.00000 0.70114 0.00104 0.70219 C 13 -1.06010 1.99942 5.05186 0.00882 7.06010 H 14 0.29782 0.00000 0.70114 0.00104 0.70218 H 15 0.29782 0.00000 0.70114 0.00104 0.70218 H 16 0.29782 0.00000 0.70114 0.00104 0.70218 P 17 1.66661 9.99814 3.28860 0.04665 13.33339 ======================================================================= * 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 31.72749 ( 99.148% of 32) ================== ============================ Total Lewis 49.72330 ( 99.447% of 50) ----------------------------------------------------- Valence non-Lewis 0.22643 ( 0.453% of 50) Rydberg non-Lewis 0.05028 ( 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( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.1737 0.0149 0.7502 0.0010 0.3966 0.0161 0.0108 0.0027 -0.0111 0.0118 0.0066 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0020 -0.0183 -0.0120 2. (1.98386) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.8111 0.0122 0.0161 0.0030 -0.3035 0.0180 0.0000 0.0151 -0.0004 -0.0142 0.0015 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0215 -0.0008 0.0047 3. (1.98386) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.0825 -0.0147 0.6505 -0.0048 -0.5660 -0.0156 0.0071 -0.0031 -0.0159 -0.0108 -0.0009 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0002 -0.0151 0.0161 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.57%) 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 0.5515 -0.0101 0.1151 -0.0021 0.6551 -0.0120 0.0043 0.0243 0.0051 0.0098 0.0105 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.5496 0.0008 0.0000 -0.1147 0.0002 0.0000 -0.6529 0.0009 0.0136 0.0774 0.0161 0.0311 0.0334 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 0.5525 -0.0037 0.1144 -0.0173 0.6572 0.0130 0.0075 0.0169 0.0057 0.0065 0.0038 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0129 -0.0002 -0.0179 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 0.8105 0.0000 0.0168 0.0170 -0.3051 -0.0139 0.0044 0.0088 0.0003 -0.0161 0.0086 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0197 -0.0029 0.0095 7. (1.98386) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.1743 0.0026 0.7509 0.0150 0.3950 -0.0158 0.0063 0.0054 -0.0158 0.0106 -0.0014 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0038 -0.0204 -0.0072 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 0.0832 -0.0015 0.6493 -0.0119 -0.5639 0.0104 0.0036 -0.0032 -0.0247 -0.0140 0.0040 ( 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 -0.0829 0.0001 0.0000 -0.6471 0.0009 0.0000 0.5620 -0.0008 0.0116 -0.0100 -0.0784 -0.0444 0.0128 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 0.5523 -0.0061 0.1164 0.0193 0.6570 0.0086 -0.0013 0.0183 0.0003 0.0083 0.0050 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0125 -0.0057 -0.0172 10. (1.98386) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.0831 -0.0048 0.6517 0.0178 -0.5645 0.0119 0.0027 -0.0043 -0.0166 -0.0077 0.0082 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0013 -0.0185 0.0119 11. (1.98386) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.8106 0.0024 0.0149 -0.0196 -0.3049 -0.0095 -0.0061 0.0100 0.0008 -0.0148 0.0085 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0200 0.0026 0.0088 12. (1.98030) BD ( 1) C 9 - P 17 ( 59.57%) 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 0.1742 -0.0032 -0.7485 0.0137 -0.3949 0.0073 -0.0088 -0.0046 0.0199 -0.0179 -0.0054 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.1735 0.0003 0.0000 0.7460 -0.0011 0.0000 0.3936 -0.0006 -0.0279 -0.0147 0.0633 -0.0567 -0.0172 13. (1.98386) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.1756 -0.0207 0.7500 -0.0024 0.3961 0.0069 0.0009 0.0014 -0.0139 0.0142 0.0058 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0073 -0.0178 -0.0106 14. (1.98386) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.0845 0.0210 0.6507 -0.0013 -0.5655 -0.0064 -0.0024 0.0009 -0.0179 -0.0100 0.0009 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0052 -0.0156 0.0147 15. (1.98386) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5537 0.0197 0.1153 0.0001 0.6561 -0.0097 0.0025 0.0146 0.0043 0.0053 0.0128 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0164 -0.0028 -0.0145 16. (1.98030) BD ( 1) C 13 - P 17 ( 59.57%) 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 0.8088 -0.0148 0.0159 -0.0003 -0.3037 0.0056 -0.0009 0.0165 0.0003 -0.0220 0.0091 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.8060 0.0012 0.0000 -0.0159 0.0000 0.0000 0.3027 -0.0004 -0.0028 0.0526 0.0010 -0.0700 0.0290 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0002 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 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 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 -0.0117 -0.3828 -0.0025 -0.0798 -0.0140 -0.4558 0.0245 0.1393 0.0291 0.0562 0.0601 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0002 0.0000 0.0006 0.0760 -0.0070 -0.9490 0.0008 0.1026 -0.0702 0.0264 -0.2690 0.0470 0.0538 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0006 0.0000 -0.0054 -0.7335 0.0001 0.0078 0.0046 0.6155 -0.0287 0.0160 0.0060 -0.2230 0.1796 29. (0.00016) RY*( 4) C 1 s( 23.42%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0476 -0.0181 0.4798 -0.0038 0.1002 -0.0215 0.5700 0.0658 0.3747 0.0782 0.1509 0.1620 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( 0.20%)p 2.76( 0.56%)d99.99( 99.24%) 32. (0.00000) RY*( 7) C 1 s( 82.58%)p 0.02( 1.26%)d 0.20( 16.17%) 33. (0.00001) RY*( 8) C 1 s( 0.55%)p13.48( 7.38%)d99.99( 92.08%) 34. (0.00001) RY*( 9) C 1 s( 2.19%)p 2.26( 4.93%)d42.50( 92.88%) 35. (0.00001) RY*(10) C 1 s( 1.69%)p 2.31( 3.91%)d55.86( 94.40%) 36. (0.00059) RY*( 1) H 2 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1588 -0.0204 0.1476 37. (0.00006) RY*( 2) H 2 s( 2.75%)p35.30( 97.25%) 38. (0.00006) RY*( 3) H 2 s( 1.81%)p54.32( 98.19%) 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 0.0918 0.0296 0.1952 41. (0.00007) RY*( 2) H 3 s( 4.56%)p20.92( 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 0.1526 0.0749 0.1361 45. (0.00006) RY*( 2) H 4 s( 2.40%)p40.67( 97.60%) 46. (0.00006) RY*( 3) H 4 s( 2.16%)p45.23( 97.84%) 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 -0.0018 -0.0573 -0.0138 -0.4511 0.0120 0.3922 0.0209 -0.0182 -0.1412 -0.0800 0.0230 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0004 0.0000 -0.0071 -0.9531 0.0005 0.0699 -0.0004 -0.0596 -0.1301 0.2294 0.0155 -0.0941 0.0665 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0009 -0.0047 -0.6280 -0.0053 -0.7229 0.0312 0.0492 -0.0818 0.1952 0.1868 51. (0.00016) RY*( 4) C 5 s( 23.42%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0477 -0.0027 0.0724 -0.0214 0.5650 0.0185 -0.4906 0.0560 -0.0486 -0.3798 -0.2151 0.0621 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( 0.26%)p 6.82( 1.81%)d99.99( 97.93%) 54. (0.00001) RY*( 7) C 5 s( 0.21%)p25.67( 5.33%)d99.99( 94.46%) 55. (0.00000) RY*( 8) C 5 s( 83.07%)p 0.02( 1.37%)d 0.19( 15.57%) 56. (0.00001) RY*( 9) C 5 s( 3.42%)p 1.64( 5.59%)d26.62( 90.99%) 57. (0.00001) RY*(10) C 5 s( 0.25%)p16.04( 3.94%)d99.99( 95.82%) 58. (0.00059) RY*( 1) H 6 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0598 0.1808 -0.1056 59. (0.00005) RY*( 2) H 6 s( 1.19%)p82.84( 98.81%) 60. (0.00006) RY*( 3) H 6 s( 3.37%)p28.67( 96.63%) 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 -0.0330 0.1719 -0.1295 63. (0.00006) RY*( 2) H 7 s( 2.87%)p33.79( 97.13%) 64. (0.00006) RY*( 3) H 7 s( 1.69%)p58.17( 98.31%) 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 0.0340 0.1220 -0.1771 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 -0.0037 -0.1208 0.0160 0.5203 0.0084 0.2745 -0.0503 -0.0266 0.1140 -0.1021 -0.0310 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0002 0.0000 -0.0069 -0.9348 -0.0015 -0.2061 -0.0002 -0.0213 0.1523 0.1949 0.0121 -0.1321 0.0657 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0006 0.0758 -0.0032 -0.4316 0.0063 0.8514 -0.0270 -0.0323 -0.1981 -0.1605 -0.1278 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 -0.0057 0.1515 0.0246 -0.6512 0.0130 -0.3436 -0.1352 -0.0713 0.3066 -0.2748 -0.0834 74. (0.00002) RY*( 5) C 9 s( 19.86%)p 0.34( 6.68%)d 3.70( 73.46%) 75. (0.00001) RY*( 6) C 9 s( 3.79%)p 0.77( 2.91%)d24.64( 93.30%) 76. (0.00002) RY*( 7) C 9 s( 7.72%)p 0.94( 7.24%)d11.02( 85.05%) 77. (0.00000) RY*( 8) C 9 s( 83.31%)p 0.02( 1.56%)d 0.18( 15.13%) 78. (0.00000) RY*( 9) C 9 s( 0.59%)p 5.73( 3.40%)d99.99( 96.00%) 79. (0.00001) RY*(10) C 9 s( 0.30%)p 7.53( 2.23%)d99.99( 97.47%) 80. (0.00059) RY*( 1) H 10 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0840 -0.1915 -0.0605 81. (0.00005) RY*( 2) H 10 s( 1.10%)p90.20( 98.90%) 82. (0.00006) RY*( 3) H 10 s( 3.47%)p27.86( 96.53%) 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 0.0521 -0.1551 -0.1436 85. (0.00007) RY*( 2) H 11 s( 4.56%)p20.92( 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 -0.0087 -0.2005 -0.0845 89. (0.00007) RY*( 2) H 12 s( 4.56%)p20.92( 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 0.0172 0.5620 0.0003 0.0111 -0.0065 -0.2113 0.0049 -0.0946 -0.0018 0.1261 -0.0523 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 -0.0001 -0.0190 0.0071 0.9573 0.0000 -0.0004 -0.2062 -0.0187 0.1968 -0.0174 -0.0346 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 0.0025 0.3367 0.0001 0.0071 0.0066 0.8964 -0.0220 -0.2330 -0.0471 -0.1484 0.0637 95. (0.00016) RY*( 4) C 13 s( 23.42%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0477 0.0266 -0.7037 0.0005 -0.0138 -0.0100 0.2642 0.0133 -0.2548 -0.0050 0.3391 -0.1407 96. (0.00002) RY*( 5) C 13 s( 5.84%)p 1.26( 7.37%)d14.86( 86.79%) 97. (0.00003) RY*( 6) C 13 s( 22.52%)p 0.28( 6.34%)d 3.16( 71.13%) 98. (0.00000) RY*( 7) C 13 s( 84.51%)p 0.02( 1.29%)d 0.17( 14.21%) 99. (0.00000) RY*( 8) C 13 s( 0.00%)p 1.00( 3.83%)d25.13( 96.17%) 100. (0.00001) RY*( 9) C 13 s( 0.01%)p99.99( 4.46%)d99.99( 95.53%) 101. (0.00000) RY*(10) C 13 s( 2.68%)p 0.27( 0.73%)d35.99( 96.58%) 102. (0.00059) RY*( 1) H 14 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.2036 -0.0552 0.0540 103. (0.00007) RY*( 2) H 14 s( 4.56%)p20.92( 95.44%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.2097 0.0400 0.0425 107. (0.00007) RY*( 2) H 15 s( 4.56%)p20.92( 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 -0.1779 0.0036 0.1256 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%)d37.25( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0917 0.1056 0.0000 0.0238 0.0275 0.0000 0.0475 0.0548 0.1328 0.8788 0.0357 -0.0211 0.4270 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 0.0129 0.0149 0.0000 -0.1018 -0.1174 0.0000 0.0262 0.0302 -0.2328 0.0714 0.9439 0.0008 -0.1535 116. (0.00546) 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 -0.0516 -0.0594 0.0000 0.0169 0.0195 0.0000 0.0910 0.1049 0.1515 0.0198 0.0282 0.9736 -0.0420 117. (0.00448) RY*( 4) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9495 -0.1270 0.2339 -0.1546 -0.0610 118. (0.00448) RY*( 5) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0344 -0.4305 0.1680 0.0474 0.8849 119. (0.00204) RY*( 6) P 17 s(100.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 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 0.0004 0.0000 0.0000 0.0028 0.0000 -0.0116 0.9925 -0.0164 -0.0529 -0.0334 -0.1019 -0.0146 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0018 0.0000 0.0000 -0.0004 -0.0016 -0.0935 -0.0161 0.0606 -0.0458 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 -0.0018 0.0000 -0.0116 0.9925 0.0000 0.0000 -0.0028 -0.0342 -0.0160 0.1104 -0.0183 -0.0291 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.1737 -0.0149 -0.7502 -0.0010 -0.3966 -0.0161 -0.0108 -0.0027 0.0111 -0.0118 -0.0066 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0020 0.0183 0.0120 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.8111 -0.0122 -0.0161 -0.0030 0.3035 -0.0180 0.0000 -0.0151 0.0004 0.0142 -0.0015 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0215 0.0008 -0.0047 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.0825 0.0147 -0.6505 0.0048 0.5660 0.0156 -0.0071 0.0031 0.0159 0.0108 0.0009 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0002 0.0151 -0.0161 127. (0.04344) BD*( 1) C 1 - P 17 ( 40.43%) 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 -0.5515 0.0101 -0.1151 0.0021 -0.6551 0.0120 -0.0043 -0.0243 -0.0051 -0.0098 -0.0105 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.5496 -0.0008 0.0000 0.1147 -0.0002 0.0000 0.6529 -0.0009 -0.0136 -0.0774 -0.0161 -0.0311 -0.0334 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 -0.5525 0.0037 -0.1144 0.0173 -0.6572 -0.0130 -0.0075 -0.0169 -0.0057 -0.0065 -0.0038 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0129 0.0002 0.0179 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 -0.8105 0.0000 -0.0168 -0.0170 0.3051 0.0139 -0.0044 -0.0088 -0.0003 0.0161 -0.0086 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0197 0.0029 -0.0095 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.1743 -0.0026 -0.7509 -0.0150 -0.3950 0.0158 -0.0063 -0.0054 0.0158 -0.0106 0.0014 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0038 0.0204 0.0072 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 -0.0832 0.0015 -0.6493 0.0119 0.5639 -0.0104 -0.0036 0.0032 0.0247 0.0140 -0.0040 ( 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 0.0829 -0.0001 0.0000 0.6471 -0.0009 0.0000 -0.5620 0.0008 -0.0116 0.0100 0.0784 0.0444 -0.0128 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 -0.5523 0.0061 -0.1164 -0.0193 -0.6570 -0.0086 0.0013 -0.0183 -0.0003 -0.0083 -0.0050 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0125 0.0057 0.0172 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.0831 0.0048 -0.6517 -0.0178 0.5645 -0.0119 -0.0027 0.0043 0.0166 0.0077 -0.0082 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0013 0.0185 -0.0119 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.8106 -0.0024 -0.0149 0.0196 0.3049 0.0095 0.0061 -0.0100 -0.0008 0.0148 -0.0085 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0200 -0.0026 -0.0088 135. (0.04344) BD*( 1) C 9 - P 17 ( 40.43%) 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 -0.1742 0.0032 0.7485 -0.0137 0.3949 -0.0073 0.0088 0.0046 -0.0199 0.0179 0.0054 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.1735 -0.0003 0.0000 -0.7460 0.0011 0.0000 -0.3936 0.0006 0.0279 0.0147 -0.0633 0.0567 0.0172 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.1756 0.0207 -0.7500 0.0024 -0.3961 -0.0069 -0.0009 -0.0014 0.0139 -0.0142 -0.0058 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0073 0.0178 0.0106 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.0845 -0.0210 -0.6507 0.0013 0.5655 0.0064 0.0024 -0.0009 0.0179 0.0100 -0.0009 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0052 0.0156 -0.0147 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5537 -0.0197 -0.1153 -0.0001 -0.6561 0.0097 -0.0025 -0.0146 -0.0043 -0.0053 -0.0128 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0164 0.0028 0.0145 139. (0.04344) BD*( 1) C 13 - P 17 ( 40.43%) 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 -0.8088 0.0148 -0.0159 0.0003 0.3037 -0.0056 0.0009 -0.0165 -0.0003 0.0220 -0.0091 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.8060 -0.0012 0.0000 0.0159 0.0000 0.0000 -0.3027 0.0004 0.0028 -0.0526 -0.0010 0.0700 -0.0290 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 2 117.5 282.7 118.3 281.9 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 69.9 181.2 70.9 181.3 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 131.1 83.1 131.9 84.0 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 40.4 11.2 39.7 10.0 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 69.1 181.5 68.5 182.4 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 116.8 282.9 115.8 282.6 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 40.5 12.5 40.2 13.9 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 130.3 82.9 129.3 83.3 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 69.2 180.7 68.9 179.7 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 117.3 283.6 117.5 284.7 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 130.8 82.1 131.0 80.8 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 41.1 11.7 42.1 11.4 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /128. BD*( 1) C 5 - H 6 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 /138. BD*( 1) C 13 - H 16 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 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /126. BD*( 1) C 1 - H 4 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 /137. BD*( 1) C 13 - H 15 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 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 13. BD ( 1) C 13 - H 14 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /125. BD*( 1) C 1 - H 3 1.20 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 /129. BD*( 1) C 5 - H 7 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 /120. RY*( 7) P 17 0.70 10.49 0.076 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 0.51 10.49 0.065 18. CR ( 1) C 5 /122. RY*( 9) P 17 0.69 10.49 0.076 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 /122. RY*( 9) P 17 0.91 10.49 0.087 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 1.06 10.49 0.094 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.71 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98386 -0.69145 135(v) 2. BD ( 1) C 1 - H 3 1.98386 -0.69145 139(v) 3. BD ( 1) C 1 - H 4 1.98386 -0.69145 131(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78599 139(g),131(g),135(g),132(v) 128(v),138(v) 5. BD ( 1) C 5 - H 6 1.98386 -0.69145 127(v) 6. BD ( 1) C 5 - H 7 1.98386 -0.69145 139(v) 7. BD ( 1) C 5 - H 8 1.98386 -0.69145 135(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78599 127(g),135(g),139(g),137(v) 126(v),133(v) 9. BD ( 1) C 9 - H 10 1.98386 -0.69145 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 -0.78599 127(g),131(g),139(g),124(v) 136(v),130(v) 13. BD ( 1) C 13 - H 14 1.98386 -0.69145 135(v) 14. BD ( 1) C 13 - H 15 1.98386 -0.69145 131(v) 15. BD ( 1) C 13 - H 16 1.98386 -0.69145 127(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78600 127(g),131(g),135(g),125(v) 129(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25530 120(v),36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25530 122(v),58(v),62(v),66(v) 120(v) 19. CR ( 1) C 9 1.99942 -10.25530 122(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 -76.49195 22. CR ( 2) P 17 1.99865 -7.46613 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 0.65370 28. RY*( 3) C 1 0.00094 0.65367 29. RY*( 4) C 1 0.00016 0.83854 30. RY*( 5) C 1 0.00003 2.13123 31. RY*( 6) C 1 0.00000 1.82846 32. RY*( 7) C 1 0.00000 3.59940 33. RY*( 8) C 1 0.00001 2.10876 34. RY*( 9) C 1 0.00001 2.23709 35. RY*( 10) C 1 0.00001 1.78675 36. RY*( 1) H 2 0.00059 0.56847 37. RY*( 2) H 2 0.00006 2.09354 38. RY*( 3) H 2 0.00006 2.10964 39. RY*( 4) H 2 0.00000 2.81556 40. RY*( 1) H 3 0.00059 0.56849 41. RY*( 2) H 3 0.00007 2.06282 42. RY*( 3) H 3 0.00005 2.14035 43. RY*( 4) H 3 0.00000 2.81555 44. RY*( 1) H 4 0.00059 0.56849 45. RY*( 2) H 4 0.00006 2.09956 46. RY*( 3) H 4 0.00006 2.10360 47. RY*( 4) H 4 0.00000 2.81555 48. RY*( 1) C 5 0.00114 0.96547 49. RY*( 2) C 5 0.00094 0.65367 50. RY*( 3) C 5 0.00094 0.65369 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 1.78684 54. RY*( 7) C 5 0.00001 2.10059 55. RY*( 8) C 5 0.00000 3.61581 56. RY*( 9) C 5 0.00001 2.24422 57. RY*( 10) C 5 0.00001 1.81304 58. RY*( 1) H 6 0.00059 0.56850 59. RY*( 2) H 6 0.00005 2.12009 60. RY*( 3) H 6 0.00006 2.08308 61. RY*( 4) H 6 0.00000 2.81555 62. RY*( 1) H 7 0.00059 0.56851 63. RY*( 2) H 7 0.00006 2.09152 64. RY*( 3) H 7 0.00006 2.11164 65. RY*( 4) H 7 0.00000 2.81556 66. RY*( 1) H 8 0.00059 0.56849 67. RY*( 2) H 8 0.00007 2.06281 68. RY*( 3) H 8 0.00005 2.14036 69. RY*( 4) H 8 0.00000 2.81555 70. RY*( 1) C 9 0.00114 0.96547 71. RY*( 2) C 9 0.00094 0.65367 72. RY*( 3) C 9 0.00094 0.65370 73. RY*( 4) C 9 0.00016 0.83855 74. RY*( 5) C 9 0.00002 2.10342 75. RY*( 6) C 9 0.00001 1.83941 76. RY*( 7) C 9 0.00002 2.10352 77. RY*( 8) C 9 0.00000 3.60846 78. RY*( 9) C 9 0.00000 2.20062 79. RY*( 10) C 9 0.00001 1.83626 80. RY*( 1) H 10 0.00059 0.56846 81. RY*( 2) H 10 0.00005 2.12171 82. RY*( 3) H 10 0.00006 2.08146 83. RY*( 4) H 10 0.00000 2.81556 84. RY*( 1) H 11 0.00059 0.56848 85. RY*( 2) H 11 0.00007 2.06282 86. RY*( 3) H 11 0.00005 2.14035 87. RY*( 4) H 11 0.00000 2.81556 88. RY*( 1) H 12 0.00059 0.56848 89. RY*( 2) H 12 0.00007 2.06282 90. RY*( 3) H 12 0.00005 2.14035 91. RY*( 4) H 12 0.00000 2.81555 92. RY*( 1) C 13 0.00114 0.96547 93. RY*( 2) C 13 0.00094 0.65369 94. RY*( 3) C 13 0.00094 0.65368 95. RY*( 4) C 13 0.00016 0.83854 96. RY*( 5) C 13 0.00002 1.93001 97. RY*( 6) C 13 0.00003 2.07909 98. RY*( 7) C 13 0.00000 3.63960 99. RY*( 8) C 13 0.00000 2.18526 100. RY*( 9) C 13 0.00001 1.74348 101. RY*( 10) C 13 0.00000 2.11423 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 0.56847 107. RY*( 2) H 15 0.00007 2.06282 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 0.00546 0.85482 117. RY*( 4) P 17 0.00448 0.65120 118. RY*( 5) P 17 0.00448 0.65120 119. RY*( 6) P 17 0.00204 0.50091 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 3.25233 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 0.27757 127. BD*( 1) C 1 - P 17 0.04344 0.03206 128. BD*( 1) C 5 - H 6 0.00439 0.27758 129. BD*( 1) C 5 - H 7 0.00439 0.27758 130. BD*( 1) C 5 - H 8 0.00439 0.27757 131. BD*( 1) C 5 - P 17 0.04344 0.03206 132. BD*( 1) C 9 - H 10 0.00439 0.27758 133. BD*( 1) C 9 - H 11 0.00439 0.27758 134. BD*( 1) C 9 - H 12 0.00439 0.27757 135. BD*( 1) C 9 - P 17 0.04344 0.03206 136. BD*( 1) C 13 - H 14 0.00439 0.27757 137. BD*( 1) C 13 - H 15 0.00439 0.27757 138. BD*( 1) C 13 - H 16 0.00439 0.27757 139. BD*( 1) C 13 - P 17 0.04344 0.03206 ------------------------------- Total Lewis 49.72330 ( 99.4466%) Valence non-Lewis 0.22643 ( 0.4529%) Rydberg non-Lewis 0.05028 ( 0.1006%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RB3LYP|6-31G(d,p)|C4H12P1(1+)|JO41 6|10-May-2018|0||# opt freq b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ultrafine||JOCD_PCH34_FREQ||1,1|C,-0.2922824796,1.24341 94455,1.4832992392|H,0.8010150859,1.2478333257,1.4908876234|H,-0.65263 01235,2.2756402874,1.4908099024|H,-0.6525892444,0.7338904166,2.3810422 303|C,-0.2922386784,1.2433795396,-1.4833070712|H,-0.6524500924,0.73377 66824,-2.3810422194|H,-0.6526475166,2.2755727278,-1.4908710285|H,0.801 0616382,1.2478534582,-1.4908005685|C,-2.7145178598,0.3870036974,0.0000 17771|H,-3.0872577199,-0.1269144742,-0.8901097501|H,-3.0871889734,-0.1 268821921,0.8901939246|H,-3.0871468992,1.4148814612,0.000008783|C,-0.2 922767573,-1.3258376971,-0.0000215345|H,0.80102245,-1.3346074151,-0.00 0003684|H,-0.6526095428,-1.8485537061,0.890095545|H,-0.6525954414,-1.8 484660215,-0.8901979818|P,-0.8978249054,0.3869547843,-0.0000011827||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-500.8270111|RMSD=1.404e-009|RMSF= 2.529e-005|Dipole=-0.0000059,-0.0000401,0.0000106|Quadrupole=0.0000635 ,0.0002333,-0.0002968,-0.0000283,-0.0000422,0.0001393|PG=C01 [X(C4H12P 1)]||@ WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 0 hours 6 minutes 52.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 12:17:46 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,8=2,9=2,10=2,18=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; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jo416\Year 2\3rdyearlab\JOCD_PCH34_FREQ.chk" --------------- JOCD_PCH34_FREQ --------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2922824796,1.2434194455,1.4832992392 H,0,0.8010150859,1.2478333257,1.4908876234 H,0,-0.6526301235,2.2756402874,1.4908099024 H,0,-0.6525892444,0.7338904166,2.3810422303 C,0,-0.2922386784,1.2433795396,-1.4833070712 H,0,-0.6524500924,0.7337766824,-2.3810422194 H,0,-0.6526475166,2.2755727278,-1.4908710285 H,0,0.8010616382,1.2478534582,-1.4908005685 C,0,-2.7145178598,0.3870036974,0.000017771 H,0,-3.0872577199,-0.1269144742,-0.8901097501 H,0,-3.0871889734,-0.1268821921,0.8901939246 H,0,-3.0871468992,1.4148814612,0.000008783 C,0,-0.2922767573,-1.3258376971,-0.0000215345 H,0,0.80102245,-1.3346074151,-0.000003684 H,0,-0.6526095428,-1.8485537061,0.890095545 H,0,-0.6525954414,-1.8484660215,-0.8901979818 P,0,-0.8978249054,0.3869547843,-0.0000011827 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0933 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0933 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.8167 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0933 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0933 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0933 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.8167 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0933 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0933 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0933 calculate D2E/DX2 analytically ! ! R12 R(9,17) 1.8167 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.0933 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0933 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0933 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.8167 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.0089 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.0092 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 109.9305 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.0096 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 109.928 calculate D2E/DX2 analytically ! ! A6 A(4,1,17) 109.9296 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 109.0111 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 109.0099 calculate D2E/DX2 analytically ! ! A9 A(6,5,17) 109.9294 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 109.0093 calculate D2E/DX2 analytically ! ! A11 A(7,5,17) 109.9269 calculate D2E/DX2 analytically ! ! A12 A(8,5,17) 109.9292 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 109.0096 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 109.0084 calculate D2E/DX2 analytically ! ! A15 A(10,9,17) 109.9317 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 109.0088 calculate D2E/DX2 analytically ! ! A17 A(11,9,17) 109.9289 calculate D2E/DX2 analytically ! ! A18 A(12,9,17) 109.9283 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 109.0088 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 109.0097 calculate D2E/DX2 analytically ! ! A21 A(14,13,17) 109.9303 calculate D2E/DX2 analytically ! ! A22 A(15,13,16) 109.0082 calculate D2E/DX2 analytically ! ! A23 A(15,13,17) 109.931 calculate D2E/DX2 analytically ! ! A24 A(16,13,17) 109.9277 calculate D2E/DX2 analytically ! ! A25 A(1,17,5) 109.4685 calculate D2E/DX2 analytically ! ! A26 A(1,17,9) 109.4691 calculate D2E/DX2 analytically ! ! A27 A(1,17,13) 109.4743 calculate D2E/DX2 analytically ! ! A28 A(5,17,9) 109.4716 calculate D2E/DX2 analytically ! ! A29 A(5,17,13) 109.4715 calculate D2E/DX2 analytically ! ! A30 A(9,17,13) 109.4723 calculate D2E/DX2 analytically ! ! D1 D(2,1,17,5) -59.9998 calculate D2E/DX2 analytically ! ! D2 D(2,1,17,9) -179.9973 calculate D2E/DX2 analytically ! ! D3 D(2,1,17,13) 60.0007 calculate D2E/DX2 analytically ! ! D4 D(3,1,17,5) 59.9997 calculate D2E/DX2 analytically ! ! D5 D(3,1,17,9) -59.9979 calculate D2E/DX2 analytically ! ! D6 D(3,1,17,13) -179.9998 calculate D2E/DX2 analytically ! ! D7 D(4,1,17,5) 179.9994 calculate D2E/DX2 analytically ! ! D8 D(4,1,17,9) 60.0018 calculate D2E/DX2 analytically ! ! D9 D(4,1,17,13) -60.0001 calculate D2E/DX2 analytically ! ! D10 D(6,5,17,1) 179.9959 calculate D2E/DX2 analytically ! ! D11 D(6,5,17,9) -60.0081 calculate D2E/DX2 analytically ! ! D12 D(6,5,17,13) 59.9936 calculate D2E/DX2 analytically ! ! D13 D(7,5,17,1) -60.0033 calculate D2E/DX2 analytically ! ! D14 D(7,5,17,9) 59.9927 calculate D2E/DX2 analytically ! ! D15 D(7,5,17,13) 179.9944 calculate D2E/DX2 analytically ! ! D16 D(8,5,17,1) 59.9951 calculate D2E/DX2 analytically ! ! D17 D(8,5,17,9) 179.9912 calculate D2E/DX2 analytically ! ! D18 D(8,5,17,13) -60.0071 calculate D2E/DX2 analytically ! ! D19 D(10,9,17,1) 179.9978 calculate D2E/DX2 analytically ! ! D20 D(10,9,17,5) 60.0022 calculate D2E/DX2 analytically ! ! D21 D(10,9,17,13) -59.999 calculate D2E/DX2 analytically ! ! D22 D(11,9,17,1) -60.0005 calculate D2E/DX2 analytically ! ! D23 D(11,9,17,5) -179.9961 calculate D2E/DX2 analytically ! ! D24 D(11,9,17,13) 60.0027 calculate D2E/DX2 analytically ! ! D25 D(12,9,17,1) 59.998 calculate D2E/DX2 analytically ! ! D26 D(12,9,17,5) -59.9976 calculate D2E/DX2 analytically ! ! D27 D(12,9,17,13) -179.9988 calculate D2E/DX2 analytically ! ! D28 D(14,13,17,1) -59.9984 calculate D2E/DX2 analytically ! ! D29 D(14,13,17,5) 60.0003 calculate D2E/DX2 analytically ! ! D30 D(14,13,17,9) -179.9984 calculate D2E/DX2 analytically ! ! D31 D(15,13,17,1) 60.0028 calculate D2E/DX2 analytically ! ! D32 D(15,13,17,5) -179.9985 calculate D2E/DX2 analytically ! ! D33 D(15,13,17,9) -59.9972 calculate D2E/DX2 analytically ! ! D34 D(16,13,17,1) -179.9985 calculate D2E/DX2 analytically ! ! D35 D(16,13,17,5) -59.9998 calculate D2E/DX2 analytically ! ! D36 D(16,13,17,9) 60.0015 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292282 1.243419 1.483299 2 1 0 0.801015 1.247833 1.490888 3 1 0 -0.652630 2.275640 1.490810 4 1 0 -0.652589 0.733890 2.381042 5 6 0 -0.292239 1.243380 -1.483307 6 1 0 -0.652450 0.733777 -2.381042 7 1 0 -0.652648 2.275573 -1.490871 8 1 0 0.801062 1.247853 -1.490801 9 6 0 -2.714518 0.387004 0.000018 10 1 0 -3.087258 -0.126914 -0.890110 11 1 0 -3.087189 -0.126882 0.890194 12 1 0 -3.087147 1.414881 0.000009 13 6 0 -0.292277 -1.325838 -0.000022 14 1 0 0.801022 -1.334607 -0.000004 15 1 0 -0.652610 -1.848554 0.890096 16 1 0 -0.652595 -1.848466 -0.890198 17 15 0 -0.897825 0.386955 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093333 0.000000 3 H 1.093337 1.780301 0.000000 4 H 1.093336 1.780303 1.780311 0.000000 5 C 2.966606 3.168763 3.168725 3.914413 0.000000 6 H 3.914408 4.167572 4.167563 4.762084 1.093332 7 H 3.168737 3.472790 2.981681 4.167553 1.093332 8 H 3.168705 2.981688 3.472689 4.167544 1.093335 9 C 2.966614 3.914421 3.168721 3.168779 2.966660 10 H 3.914431 4.762116 4.167548 4.167617 3.168867 11 H 3.168754 4.167590 3.472741 2.981750 3.914444 12 H 3.168725 4.167545 2.981655 3.472771 3.168777 13 C 2.966702 3.168893 3.914470 3.168875 2.966650 14 H 3.168868 2.981905 4.167676 3.472902 3.168821 15 H 3.168915 3.472980 4.167713 2.981936 3.914455 16 H 3.914469 4.167688 4.762085 4.167682 3.168776 17 P 1.816699 2.418660 2.418630 2.418651 1.816699 6 7 8 9 10 6 H 0.000000 7 H 1.780320 0.000000 8 H 1.780309 1.780303 0.000000 9 C 3.168883 3.168715 3.914448 0.000000 10 H 2.981938 3.472778 4.167714 1.093332 0.000000 11 H 4.167694 4.167523 4.762093 1.093333 1.780304 12 H 3.472903 2.981660 4.167562 1.093337 1.780294 13 C 3.168753 3.914416 3.168864 2.966661 3.168847 14 H 3.472771 4.167642 2.981875 3.914456 4.167677 15 H 4.167586 4.762082 4.167681 3.168820 3.472850 16 H 2.981710 4.167554 3.472900 3.168806 2.981832 17 P 2.418646 2.418612 2.418645 1.816693 2.418671 11 12 13 14 15 11 H 0.000000 12 H 1.780299 0.000000 13 C 3.168835 3.914440 0.000000 14 H 4.167642 4.762095 1.093334 0.000000 15 H 2.981833 4.167642 1.093334 1.780299 0.000000 16 H 3.472879 4.167607 1.093336 1.780309 1.780294 17 P 2.418634 2.418629 1.816686 2.418648 2.418657 16 17 16 H 0.000000 17 P 2.418614 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 -1.159529 -0.242001 -1.377418 2 1 0 -0.945801 -1.187699 -1.882741 3 1 0 -2.185866 -0.263288 -1.001167 4 1 0 -1.060552 0.576055 -2.096007 5 6 0 -0.174849 -1.365270 1.185672 6 1 0 0.520146 -1.227092 2.018297 7 1 0 -1.196170 -1.392202 1.574969 8 1 0 0.043830 -2.316700 0.693390 9 6 0 -0.366112 1.573814 0.830319 10 1 0 0.327810 1.727131 1.661187 11 1 0 -0.263100 2.401136 0.122998 12 1 0 -1.388426 1.561734 1.217763 13 6 0 1.700461 0.033443 -0.638562 14 1 0 1.928851 -0.910827 -1.140130 15 1 0 1.814117 0.852931 -1.353336 16 1 0 2.404929 0.178819 0.184831 17 15 0 0.000027 0.000006 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3080220 3.3079649 3.3078775 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 262.6425616422 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 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jo416\Year 2\3rdyearlab\JOCD_PCH34_FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -500.827011089 A.U. after 1 cycles NFock= 1 Conv=0.10D-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 0.10537923D+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 2.40D+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 3.45D-01. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 6.07D-03 1.94D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.78D-06 5.40D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.28D-09 1.21D-05. 11 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.95D-12 4.33D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.48D-15 5.64D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-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 -10.37614 -10.37614 -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 -0.63370 Alpha occ. eigenvalues -- -0.63369 -0.63369 -0.60223 -0.60223 -0.57875 Alpha occ. eigenvalues -- -0.57875 -0.57875 -0.53926 -0.53926 -0.53925 Alpha virt. eigenvalues -- -0.11011 -0.11010 -0.11010 -0.10152 -0.05119 Alpha virt. eigenvalues -- -0.04127 -0.04127 -0.03822 -0.03822 -0.03822 Alpha virt. eigenvalues -- 0.00635 0.00635 0.00635 0.02555 0.02555 Alpha virt. eigenvalues -- 0.02555 0.19719 0.19719 0.19719 0.24758 Alpha virt. eigenvalues -- 0.24758 0.29674 0.43578 0.43578 0.43580 Alpha virt. eigenvalues -- 0.46742 0.46742 0.46743 0.47398 0.56972 Alpha virt. eigenvalues -- 0.56972 0.57681 0.57681 0.57683 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68546 0.69738 0.69739 0.69739 Alpha virt. eigenvalues -- 0.71106 0.71604 0.71604 0.71604 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 1.50565 Alpha virt. eigenvalues -- 1.50569 1.75088 1.85232 1.85233 1.85233 Alpha virt. eigenvalues -- 1.85330 1.87427 1.87427 1.88004 1.88005 Alpha virt. eigenvalues -- 1.88005 1.93268 1.93268 1.93268 1.96514 Alpha virt. eigenvalues -- 1.96514 1.96515 2.14675 2.14675 2.14676 Alpha virt. eigenvalues -- 2.19090 2.19091 2.19091 2.19393 2.19393 Alpha virt. eigenvalues -- 2.41961 2.47505 2.47506 2.47507 2.61128 Alpha virt. eigenvalues -- 2.61128 2.65358 2.65358 2.65359 2.67376 Alpha virt. eigenvalues -- 2.67377 2.67377 2.95810 3.00639 3.00640 Alpha virt. eigenvalues -- 3.00641 3.22453 3.22453 3.22453 3.24323 Alpha virt. eigenvalues -- 3.24323 3.25155 3.25155 3.25155 3.34964 Alpha virt. eigenvalues -- 4.26247 4.27334 4.27334 4.27335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135755 0.377506 0.377504 0.377507 -0.032236 0.001666 2 H 0.377506 0.484076 -0.016369 -0.016367 -0.001792 0.000006 3 H 0.377504 -0.016369 0.484075 -0.016366 -0.001792 0.000006 4 H 0.377507 -0.016367 -0.016366 0.484073 0.001666 -0.000029 5 C -0.032236 -0.001792 -0.001792 0.001666 5.135750 0.377507 6 H 0.001666 0.000006 0.000006 -0.000029 0.377507 0.484076 7 H -0.001792 -0.000137 0.000784 0.000006 0.377507 -0.016366 8 H -0.001792 0.000785 -0.000137 0.000006 0.377508 -0.016367 9 C -0.032234 0.001666 -0.001792 -0.001792 -0.032232 -0.001791 10 H 0.001666 -0.000029 0.000006 0.000006 -0.001791 0.000784 11 H -0.001792 0.000006 -0.000137 0.000785 0.001666 0.000006 12 H -0.001792 0.000006 0.000785 -0.000137 -0.001792 -0.000137 13 C -0.032229 -0.001791 0.001666 -0.001792 -0.032232 -0.001792 14 H -0.001792 0.000784 0.000006 -0.000137 -0.001792 -0.000137 15 H -0.001791 -0.000137 0.000006 0.000784 0.001666 0.000006 16 H 0.001666 0.000006 -0.000029 0.000006 -0.001792 0.000785 17 P 0.345220 -0.021431 -0.021428 -0.021431 0.345213 -0.021432 7 8 9 10 11 12 1 C -0.001792 -0.001792 -0.032234 0.001666 -0.001792 -0.001792 2 H -0.000137 0.000785 0.001666 -0.000029 0.000006 0.000006 3 H 0.000784 -0.000137 -0.001792 0.000006 -0.000137 0.000785 4 H 0.000006 0.000006 -0.001792 0.000006 0.000785 -0.000137 5 C 0.377507 0.377508 -0.032232 -0.001791 0.001666 -0.001792 6 H -0.016366 -0.016367 -0.001791 0.000784 0.000006 -0.000137 7 H 0.484077 -0.016368 -0.001792 -0.000137 0.000006 0.000785 8 H -0.016368 0.484075 0.001666 0.000006 -0.000029 0.000006 9 C -0.001792 0.001666 5.135764 0.377508 0.377505 0.377503 10 H -0.000137 0.000006 0.377508 0.484066 -0.016366 -0.016367 11 H 0.000006 -0.000029 0.377505 -0.016366 0.484072 -0.016368 12 H 0.000785 0.000006 0.377503 -0.016367 -0.016368 0.484075 13 C 0.001666 -0.001791 -0.032232 -0.001792 -0.001792 0.001666 14 H 0.000006 0.000784 0.001666 0.000006 0.000006 -0.000029 15 H -0.000029 0.000006 -0.001792 -0.000137 0.000784 0.000006 16 H 0.000006 -0.000137 -0.001792 0.000784 -0.000137 0.000006 17 P -0.021430 -0.021430 0.345221 -0.021430 -0.021431 -0.021429 13 14 15 16 17 1 C -0.032229 -0.001792 -0.001791 0.001666 0.345220 2 H -0.001791 0.000784 -0.000137 0.000006 -0.021431 3 H 0.001666 0.000006 0.000006 -0.000029 -0.021428 4 H -0.001792 -0.000137 0.000784 0.000006 -0.021431 5 C -0.032232 -0.001792 0.001666 -0.001792 0.345213 6 H -0.001792 -0.000137 0.000006 0.000785 -0.021432 7 H 0.001666 0.000006 -0.000029 0.000006 -0.021430 8 H -0.001791 0.000784 0.000006 -0.000137 -0.021430 9 C -0.032232 0.001666 -0.001792 -0.001792 0.345221 10 H -0.001792 0.000006 -0.000137 0.000784 -0.021430 11 H -0.001792 0.000006 0.000784 -0.000137 -0.021431 12 H 0.001666 -0.000029 0.000006 0.000006 -0.021429 13 C 5.135755 0.377507 0.377506 0.377505 0.345218 14 H 0.377507 0.484069 -0.016367 -0.016367 -0.021430 15 H 0.377506 -0.016367 0.484071 -0.016368 -0.021429 16 H 0.377505 -0.016367 -0.016368 0.484074 -0.021431 17 P 0.345218 -0.021430 -0.021429 -0.021431 13.150705 Mulliken charges: 1 1 C -0.511040 2 H 0.193215 3 H 0.193215 4 H 0.193214 5 C -0.511032 6 H 0.193212 7 H 0.193211 8 H 0.193212 9 C -0.511051 10 H 0.193219 11 H 0.193218 12 H 0.193217 13 C -0.511046 14 H 0.193218 15 H 0.193218 16 H 0.193217 17 P 0.725584 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068603 5 C 0.068603 9 C 0.068603 13 C 0.068607 17 P 0.725584 APT charges: 1 1 C -0.269436 2 H 0.068792 3 H 0.068783 4 H 0.068793 5 C -0.269411 6 H 0.068786 7 H 0.068782 8 H 0.068794 9 C -0.269445 10 H 0.068798 11 H 0.068788 12 H 0.068782 13 C -0.269451 14 H 0.068796 15 H 0.068792 16 H 0.068788 17 P 1.252269 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063068 5 C -0.063049 9 C -0.063077 13 C -0.063075 17 P 1.252269 Electronic spatial extent (au): = 603.2710 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2623 YY= -31.2626 ZZ= -31.2630 XY= 0.0000 XZ= -0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0004 YY= 0.0000 ZZ= -0.0004 XY= 0.0000 XZ= -0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4245 YYY= 0.5773 ZZZ= -0.2737 XYY= -0.5598 XXY= -0.0255 XXZ= -1.5303 XZZ= -0.8636 YZZ= -0.5511 YYZ= 1.8033 XYZ= -0.2666 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -233.8525 YYYY= -235.2500 ZZZZ= -243.5420 XXXY= 1.1535 XXXZ= -2.5434 YYYX= -2.3607 YYYZ= 0.5856 ZZZX= 5.1025 ZZZY= -1.8355 XXYY= -85.1023 XXZZ= -76.7986 YYZZ= -75.3935 XXYZ= 1.2521 YYXZ= -2.5597 ZZXY= 1.2075 N-N= 2.626425616422D+02 E-N=-1.693500912488D+03 KE= 4.978518647233D+02 Exact polarizability: 60.535 0.000 60.534 0.000 0.000 60.534 Approx polarizability: 83.313 0.000 83.312 0.000 0.000 83.311 ******************************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: JOCD_PCH34_FREQ Storage needed: 58986 in NPA, 78009 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99942 -10.25531 2 C 1 S Val( 2S) 1.20604 -0.52901 3 C 1 S Ryd( 3S) 0.00142 1.00827 4 C 1 S Ryd( 4S) 0.00001 4.10816 5 C 1 px Val( 2p) 1.27403 -0.32029 6 C 1 px Ryd( 3p) 0.00159 0.48702 7 C 1 py Val( 2p) 1.31561 -0.30318 8 C 1 py Ryd( 3p) 0.00090 0.50256 9 C 1 pz Val( 2p) 1.25617 -0.32765 10 C 1 pz Ryd( 3p) 0.00189 0.48036 11 C 1 dxy Ryd( 3d) 0.00026 1.82384 12 C 1 dxz Ryd( 3d) 0.00113 2.02486 13 C 1 dyz Ryd( 3d) 0.00060 2.26241 14 C 1 dx2y2 Ryd( 3d) 0.00078 2.29032 15 C 1 dz2 Ryd( 3d) 0.00025 1.82555 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) 0.00008 2.15386 19 H 2 py Ryd( 2p) 0.00026 2.66289 20 H 2 pz Ryd( 2p) 0.00015 2.27891 21 H 3 S Val( 1S) 0.70114 -0.07626 22 H 3 S Ryd( 2S) 0.00056 0.49629 23 H 3 px Ryd( 2p) 0.00033 2.75244 24 H 3 py Ryd( 2p) 0.00005 2.14017 25 H 3 pz Ryd( 2p) 0.00010 2.20304 26 H 4 S Val( 1S) 0.70114 -0.07625 27 H 4 S Ryd( 2S) 0.00056 0.49629 28 H 4 px Ryd( 2p) 0.00007 2.13400 29 H 4 py Ryd( 2p) 0.00020 2.52832 30 H 4 pz Ryd( 2p) 0.00021 2.43333 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 1.00827 34 C 5 S Ryd( 4S) 0.00001 4.10816 35 C 5 px Val( 2p) 1.31651 -0.30280 36 C 5 px Ryd( 3p) 0.00089 0.50289 37 C 5 py Val( 2p) 1.25724 -0.32720 38 C 5 py Ryd( 3p) 0.00187 0.48076 39 C 5 pz Val( 2p) 1.27205 -0.32110 40 C 5 pz Ryd( 3p) 0.00162 0.48629 41 C 5 dxy Ryd( 3d) 0.00020 1.81279 42 C 5 dxz Ryd( 3d) 0.00058 2.21359 43 C 5 dyz Ryd( 3d) 0.00120 2.08589 44 C 5 dx2y2 Ryd( 3d) 0.00085 2.25365 45 C 5 dz2 Ryd( 3d) 0.00019 1.86108 46 H 6 S Val( 1S) 0.70115 -0.07625 47 H 6 S Ryd( 2S) 0.00056 0.49629 48 H 6 px Ryd( 2p) 0.00016 2.42064 49 H 6 py Ryd( 2p) 0.00008 2.13454 50 H 6 pz Ryd( 2p) 0.00025 2.54049 51 H 7 S Val( 1S) 0.70115 -0.07625 52 H 7 S Ryd( 2S) 0.00056 0.49629 53 H 7 px Ryd( 2p) 0.00029 2.74941 54 H 7 py Ryd( 2p) 0.00008 2.12560 55 H 7 pz Ryd( 2p) 0.00011 2.22065 56 H 8 S Val( 1S) 0.70114 -0.07625 57 H 8 S Ryd( 2S) 0.00056 0.49629 58 H 8 px Ryd( 2p) 0.00006 2.16767 59 H 8 py Ryd( 2p) 0.00031 2.66265 60 H 8 pz Ryd( 2p) 0.00012 2.26533 61 C 9 S Cor( 1S) 1.99942 -10.25531 62 C 9 S Val( 2S) 1.20604 -0.52901 63 C 9 S Ryd( 3S) 0.00142 1.00827 64 C 9 S Ryd( 4S) 0.00001 4.10816 65 C 9 px Val( 2p) 1.31317 -0.30418 66 C 9 px Ryd( 3p) 0.00094 0.50164 67 C 9 py Val( 2p) 1.23743 -0.33536 68 C 9 py Ryd( 3p) 0.00220 0.47335 69 C 9 pz Val( 2p) 1.29522 -0.31157 70 C 9 pz Ryd( 3p) 0.00124 0.49494 71 C 9 dxy Ryd( 3d) 0.00020 1.77921 72 C 9 dxz Ryd( 3d) 0.00066 2.22599 73 C 9 dyz Ryd( 3d) 0.00094 2.14075 74 C 9 dx2y2 Ryd( 3d) 0.00093 2.20523 75 C 9 dz2 Ryd( 3d) 0.00028 1.87580 76 H 10 S Val( 1S) 0.70114 -0.07625 77 H 10 S Ryd( 2S) 0.00056 0.49628 78 H 10 px Ryd( 2p) 0.00016 2.41787 79 H 10 py Ryd( 2p) 0.00010 2.13540 80 H 10 pz Ryd( 2p) 0.00023 2.54239 81 H 11 S Val( 1S) 0.70114 -0.07625 82 H 11 S Ryd( 2S) 0.00056 0.49629 83 H 11 px Ryd( 2p) 0.00005 2.14513 84 H 11 py Ryd( 2p) 0.00027 2.52895 85 H 11 pz Ryd( 2p) 0.00016 2.42159 86 H 12 S Val( 1S) 0.70114 -0.07626 87 H 12 S Ryd( 2S) 0.00056 0.49629 88 H 12 px Ryd( 2p) 0.00030 2.75126 89 H 12 py Ryd( 2p) 0.00009 2.11974 90 H 12 pz Ryd( 2p) 0.00010 2.22465 91 C 13 S Cor( 1S) 1.99942 -10.25531 92 C 13 S Val( 2S) 1.20604 -0.52902 93 C 13 S Ryd( 3S) 0.00142 1.00827 94 C 13 S Ryd( 4S) 0.00001 4.10816 95 C 13 px Val( 2p) 1.22402 -0.34088 96 C 13 px Ryd( 3p) 0.00242 0.46834 97 C 13 py Val( 2p) 1.31748 -0.30242 98 C 13 py Ryd( 3p) 0.00087 0.50325 99 C 13 pz Val( 2p) 1.30433 -0.30783 100 C 13 pz Ryd( 3p) 0.00109 0.49833 101 C 13 dxy Ryd( 3d) 0.00007 1.79100 102 C 13 dxz Ryd( 3d) 0.00071 2.10195 103 C 13 dyz Ryd( 3d) 0.00074 2.30736 104 C 13 dx2y2 Ryd( 3d) 0.00111 2.15718 105 C 13 dz2 Ryd( 3d) 0.00038 1.86949 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) 0.00011 2.14981 109 H 14 py Ryd( 2p) 0.00025 2.65974 110 H 14 pz Ryd( 2p) 0.00012 2.28610 111 H 15 S Val( 1S) 0.70114 -0.07625 112 H 15 S Ryd( 2S) 0.00056 0.49628 113 H 15 px Ryd( 2p) 0.00010 2.12540 114 H 15 py Ryd( 2p) 0.00020 2.53194 115 H 15 pz Ryd( 2p) 0.00018 2.43831 116 H 16 S Val( 1S) 0.70114 -0.07626 117 H 16 S Ryd( 2S) 0.00056 0.49629 118 H 16 px Ryd( 2p) 0.00023 2.41501 119 H 16 py Ryd( 2p) 0.00005 2.15269 120 H 16 pz Ryd( 2p) 0.00020 2.52794 121 P 17 S Cor( 1S) 2.00000 -76.49196 122 P 17 S Cor( 2S) 1.99865 -7.46638 123 P 17 S Val( 3S) 1.03721 -0.56902 124 P 17 S Ryd( 4S) 0.00204 0.50118 125 P 17 S Ryd( 5S) 0.00000 3.25233 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 -0.24750 131 P 17 py Ryd( 4p) 0.00056 0.22891 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 0.22890 135 P 17 dxy Ryd( 3d) 0.00515 0.67328 136 P 17 dxz Ryd( 3d) 0.00995 0.83240 137 P 17 dyz Ryd( 3d) 0.01076 0.85932 138 P 17 dx2y2 Ryd( 3d) 0.01115 0.87221 139 P 17 dz2 Ryd( 3d) 0.00594 0.69961 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 -1.06009 1.99942 5.05185 0.00882 7.06009 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 0.70114 0.00104 0.70219 C 5 -1.06008 1.99942 5.05184 0.00882 7.06008 H 6 0.29781 0.00000 0.70115 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 -1.06010 1.99942 5.05186 0.00882 7.06010 H 10 0.29782 0.00000 0.70114 0.00104 0.70218 H 11 0.29781 0.00000 0.70114 0.00104 0.70219 H 12 0.29781 0.00000 0.70114 0.00104 0.70219 C 13 -1.06010 1.99942 5.05186 0.00882 7.06010 H 14 0.29782 0.00000 0.70114 0.00104 0.70218 H 15 0.29782 0.00000 0.70114 0.00104 0.70218 H 16 0.29782 0.00000 0.70114 0.00104 0.70218 P 17 1.66661 9.99814 3.28860 0.04665 13.33339 ======================================================================= * 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 31.72749 ( 99.148% of 32) ================== ============================ Total Lewis 49.72330 ( 99.447% of 50) ----------------------------------------------------- Valence non-Lewis 0.22643 ( 0.453% of 50) Rydberg non-Lewis 0.05028 ( 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( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.1737 0.0149 0.7502 0.0010 0.3966 0.0161 0.0108 0.0027 -0.0111 0.0118 0.0066 ( 35.22%) 0.5934* H 2 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0020 -0.0183 -0.0120 2. (1.98386) BD ( 1) C 1 - H 3 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.8111 0.0122 0.0161 0.0030 -0.3035 0.0180 0.0000 0.0151 -0.0004 -0.0142 0.0015 ( 35.22%) 0.5934* H 3 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0215 -0.0008 0.0047 3. (1.98386) BD ( 1) C 1 - H 4 ( 64.78%) 0.8049* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.0825 -0.0147 0.6505 -0.0048 -0.5660 -0.0156 0.0071 -0.0031 -0.0159 -0.0108 -0.0009 ( 35.22%) 0.5934* H 4 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0002 -0.0151 0.0161 4. (1.98030) BD ( 1) C 1 - P 17 ( 59.57%) 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 0.5515 -0.0101 0.1151 -0.0021 0.6551 -0.0120 0.0043 0.0243 0.0051 0.0098 0.0105 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.5496 0.0008 0.0000 -0.1147 0.0002 0.0000 -0.6529 0.0009 0.0136 0.0774 0.0161 0.0311 0.0334 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 0.5525 -0.0037 0.1144 -0.0173 0.6572 0.0130 0.0075 0.0169 0.0057 0.0065 0.0038 ( 35.22%) 0.5934* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0129 -0.0002 -0.0179 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 0.8105 0.0000 0.0168 0.0170 -0.3051 -0.0139 0.0044 0.0088 0.0003 -0.0161 0.0086 ( 35.22%) 0.5934* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0197 -0.0029 0.0095 7. (1.98386) BD ( 1) C 5 - H 8 ( 64.78%) 0.8049* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.1743 0.0026 0.7509 0.0150 0.3950 -0.0158 0.0063 0.0054 -0.0158 0.0106 -0.0014 ( 35.22%) 0.5934* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0038 -0.0204 -0.0072 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 0.0832 -0.0015 0.6493 -0.0119 -0.5639 0.0104 0.0036 -0.0032 -0.0247 -0.0140 0.0040 ( 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 -0.0829 0.0001 0.0000 -0.6471 0.0009 0.0000 0.5620 -0.0008 0.0116 -0.0100 -0.0784 -0.0444 0.0128 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 0.5523 -0.0061 0.1164 0.0193 0.6570 0.0086 -0.0013 0.0183 0.0003 0.0083 0.0050 ( 35.22%) 0.5934* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0125 -0.0057 -0.0172 10. (1.98386) BD ( 1) C 9 - H 11 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.0831 -0.0048 0.6517 0.0178 -0.5645 0.0119 0.0027 -0.0043 -0.0166 -0.0077 0.0082 ( 35.22%) 0.5934* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0013 -0.0185 0.0119 11. (1.98386) BD ( 1) C 9 - H 12 ( 64.78%) 0.8049* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 0.8106 0.0024 0.0149 -0.0196 -0.3049 -0.0095 -0.0061 0.0100 0.0008 -0.0148 0.0085 ( 35.22%) 0.5934* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0200 0.0026 0.0088 12. (1.98030) BD ( 1) C 9 - P 17 ( 59.57%) 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 0.1742 -0.0032 -0.7485 0.0137 -0.3949 0.0073 -0.0088 -0.0046 0.0199 -0.0179 -0.0054 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 -0.1735 0.0003 0.0000 0.7460 -0.0011 0.0000 0.3936 -0.0006 -0.0279 -0.0147 0.0633 -0.0567 -0.0172 13. (1.98386) BD ( 1) C 13 - H 14 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.1756 -0.0207 0.7500 -0.0024 0.3961 0.0069 0.0009 0.0014 -0.0139 0.0142 0.0058 ( 35.22%) 0.5934* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0073 -0.0178 -0.0106 14. (1.98386) BD ( 1) C 13 - H 15 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.0845 0.0210 0.6507 -0.0013 -0.5655 -0.0064 -0.0024 0.0009 -0.0179 -0.0100 0.0009 ( 35.22%) 0.5934* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0052 -0.0156 0.0147 15. (1.98386) BD ( 1) C 13 - H 16 ( 64.78%) 0.8049* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.5537 0.0197 0.1153 0.0001 0.6561 -0.0097 0.0025 0.0146 0.0043 0.0053 0.0128 ( 35.22%) 0.5934* H 16 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0164 -0.0028 -0.0145 16. (1.98030) BD ( 1) C 13 - P 17 ( 59.57%) 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 0.8088 -0.0148 0.0159 -0.0003 -0.3037 0.0056 -0.0009 0.0165 0.0003 -0.0220 0.0091 ( 40.43%) 0.6359* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 -0.8060 0.0012 0.0000 -0.0159 0.0000 0.0000 0.3027 -0.0004 -0.0028 0.0526 0.0010 -0.0700 0.0290 17. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0002 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 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99942) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99942) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 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 -0.0117 -0.3828 -0.0025 -0.0798 -0.0140 -0.4558 0.0245 0.1393 0.0291 0.0562 0.0601 27. (0.00094) RY*( 2) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0002 0.0000 0.0006 0.0760 -0.0070 -0.9490 0.0008 0.1026 -0.0702 0.0264 -0.2690 0.0470 0.0538 28. (0.00094) RY*( 3) C 1 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0006 0.0000 -0.0054 -0.7335 0.0001 0.0078 0.0046 0.6155 -0.0287 0.0160 0.0060 -0.2230 0.1796 29. (0.00016) RY*( 4) C 1 s( 23.42%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0476 -0.0181 0.4798 -0.0038 0.1002 -0.0215 0.5700 0.0658 0.3747 0.0782 0.1509 0.1620 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( 0.20%)p 2.76( 0.56%)d99.99( 99.24%) 32. (0.00000) RY*( 7) C 1 s( 82.58%)p 0.02( 1.26%)d 0.20( 16.17%) 33. (0.00001) RY*( 8) C 1 s( 0.55%)p13.48( 7.38%)d99.99( 92.08%) 34. (0.00001) RY*( 9) C 1 s( 2.19%)p 2.26( 4.93%)d42.50( 92.88%) 35. (0.00001) RY*(10) C 1 s( 1.69%)p 2.31( 3.91%)d55.86( 94.40%) 36. (0.00059) RY*( 1) H 2 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.1588 -0.0204 0.1476 37. (0.00006) RY*( 2) H 2 s( 2.75%)p35.30( 97.25%) 38. (0.00006) RY*( 3) H 2 s( 1.81%)p54.32( 98.19%) 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 0.0918 0.0296 0.1952 41. (0.00007) RY*( 2) H 3 s( 4.56%)p20.92( 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 0.1526 0.0749 0.1361 45. (0.00006) RY*( 2) H 4 s( 2.40%)p40.67( 97.60%) 46. (0.00006) RY*( 3) H 4 s( 2.16%)p45.23( 97.84%) 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 -0.0018 -0.0573 -0.0138 -0.4511 0.0120 0.3922 0.0209 -0.0182 -0.1412 -0.0800 0.0230 49. (0.00094) RY*( 2) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0004 0.0000 -0.0071 -0.9531 0.0005 0.0699 -0.0004 -0.0596 -0.1301 0.2294 0.0155 -0.0941 0.0665 50. (0.00094) RY*( 3) C 5 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0009 -0.0047 -0.6280 -0.0053 -0.7229 0.0312 0.0492 -0.0818 0.1952 0.1868 51. (0.00016) RY*( 4) C 5 s( 23.42%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0477 -0.0027 0.0724 -0.0214 0.5650 0.0185 -0.4906 0.0560 -0.0486 -0.3798 -0.2151 0.0621 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( 0.26%)p 6.82( 1.81%)d99.99( 97.93%) 54. (0.00001) RY*( 7) C 5 s( 0.21%)p25.67( 5.33%)d99.99( 94.46%) 55. (0.00000) RY*( 8) C 5 s( 83.07%)p 0.02( 1.37%)d 0.19( 15.57%) 56. (0.00001) RY*( 9) C 5 s( 3.42%)p 1.64( 5.59%)d26.62( 90.99%) 57. (0.00001) RY*(10) C 5 s( 0.25%)p16.04( 3.94%)d99.99( 95.82%) 58. (0.00059) RY*( 1) H 6 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0598 0.1808 -0.1056 59. (0.00005) RY*( 2) H 6 s( 1.19%)p82.84( 98.81%) 60. (0.00006) RY*( 3) H 6 s( 3.37%)p28.67( 96.63%) 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 -0.0330 0.1719 -0.1295 63. (0.00006) RY*( 2) H 7 s( 2.87%)p33.79( 97.13%) 64. (0.00006) RY*( 3) H 7 s( 1.69%)p58.17( 98.31%) 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 0.0340 0.1220 -0.1771 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 -0.0037 -0.1208 0.0160 0.5203 0.0084 0.2745 -0.0503 -0.0266 0.1140 -0.1021 -0.0310 71. (0.00094) RY*( 2) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0002 0.0000 -0.0069 -0.9348 -0.0015 -0.2061 -0.0002 -0.0213 0.1523 0.1949 0.0121 -0.1321 0.0657 72. (0.00094) RY*( 3) C 9 s( 0.00%)p 1.00( 91.69%)d 0.09( 8.31%) 0.0000 0.0000 0.0000 0.0000 0.0006 0.0758 -0.0032 -0.4316 0.0063 0.8514 -0.0270 -0.0323 -0.1981 -0.1605 -0.1278 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 -0.0057 0.1515 0.0246 -0.6512 0.0130 -0.3436 -0.1352 -0.0713 0.3066 -0.2748 -0.0834 74. (0.00002) RY*( 5) C 9 s( 19.86%)p 0.34( 6.68%)d 3.70( 73.46%) 75. (0.00001) RY*( 6) C 9 s( 3.79%)p 0.77( 2.91%)d24.64( 93.30%) 76. (0.00002) RY*( 7) C 9 s( 7.72%)p 0.94( 7.24%)d11.02( 85.05%) 77. (0.00000) RY*( 8) C 9 s( 83.31%)p 0.02( 1.56%)d 0.18( 15.13%) 78. (0.00000) RY*( 9) C 9 s( 0.59%)p 5.73( 3.40%)d99.99( 96.00%) 79. (0.00001) RY*(10) C 9 s( 0.30%)p 7.53( 2.23%)d99.99( 97.47%) 80. (0.00059) RY*( 1) H 10 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 0.0840 -0.1915 -0.0605 81. (0.00005) RY*( 2) H 10 s( 1.10%)p90.20( 98.90%) 82. (0.00006) RY*( 3) H 10 s( 3.47%)p27.86( 96.53%) 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 0.0521 -0.1551 -0.1436 85. (0.00007) RY*( 2) H 11 s( 4.56%)p20.92( 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 -0.0087 -0.2005 -0.0845 89. (0.00007) RY*( 2) H 12 s( 4.56%)p20.92( 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 0.0172 0.5620 0.0003 0.0111 -0.0065 -0.2113 0.0049 -0.0946 -0.0018 0.1261 -0.0523 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 -0.0001 -0.0190 0.0071 0.9573 0.0000 -0.0004 -0.2062 -0.0187 0.1968 -0.0174 -0.0346 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 0.0025 0.3367 0.0001 0.0071 0.0066 0.8964 -0.0220 -0.2330 -0.0471 -0.1484 0.0637 95. (0.00016) RY*( 4) C 13 s( 23.42%)p 2.42( 56.60%)d 0.85( 19.99%) 0.0000 0.0306 0.4806 0.0477 0.0266 -0.7037 0.0005 -0.0138 -0.0100 0.2642 0.0133 -0.2548 -0.0050 0.3391 -0.1407 96. (0.00002) RY*( 5) C 13 s( 5.84%)p 1.26( 7.37%)d14.86( 86.79%) 97. (0.00003) RY*( 6) C 13 s( 22.52%)p 0.28( 6.34%)d 3.16( 71.13%) 98. (0.00000) RY*( 7) C 13 s( 84.51%)p 0.02( 1.29%)d 0.17( 14.21%) 99. (0.00000) RY*( 8) C 13 s( 0.00%)p 1.00( 3.83%)d25.13( 96.17%) 100. (0.00001) RY*( 9) C 13 s( 0.01%)p99.99( 4.46%)d99.99( 95.53%) 101. (0.00000) RY*(10) C 13 s( 2.68%)p 0.27( 0.73%)d35.99( 96.58%) 102. (0.00059) RY*( 1) H 14 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.2036 -0.0552 0.0540 103. (0.00007) RY*( 2) H 14 s( 4.56%)p20.92( 95.44%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 106. (0.00059) RY*( 1) H 15 s( 95.26%)p 0.05( 4.74%) -0.0018 0.9760 -0.2097 0.0400 0.0425 107. (0.00007) RY*( 2) H 15 s( 4.56%)p20.92( 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 -0.1779 0.0036 0.1256 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%)d37.25( 97.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0917 0.1056 0.0000 0.0238 0.0275 0.0000 0.0475 0.0548 0.1328 0.8788 0.0357 -0.0211 0.4270 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 0.0129 0.0149 0.0000 -0.1018 -0.1174 0.0000 0.0262 0.0302 -0.2328 0.0714 0.9439 0.0008 -0.1535 116. (0.00546) 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 -0.0516 -0.0594 0.0000 0.0169 0.0195 0.0000 0.0910 0.1049 0.1515 0.0198 0.0282 0.9736 -0.0420 117. (0.00448) RY*( 4) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9495 -0.1270 0.2339 -0.1546 -0.0610 118. (0.00448) RY*( 5) P 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0344 -0.4305 0.1680 0.0474 0.8849 119. (0.00204) RY*( 6) P 17 s(100.00%) 0.0000 0.0000 0.0017 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 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 0.0004 0.0000 0.0000 0.0028 0.0000 -0.0116 0.9925 -0.0164 -0.0529 -0.0334 -0.1019 -0.0146 121. (0.00048) RY*( 8) P 17 s( 0.00%)p 1.00( 98.52%)d 0.01( 1.48%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0116 0.9925 0.0000 0.0000 0.0018 0.0000 0.0000 -0.0004 -0.0016 -0.0935 -0.0161 0.0606 -0.0458 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 -0.0018 0.0000 -0.0116 0.9925 0.0000 0.0000 -0.0028 -0.0342 -0.0160 0.1104 -0.0183 -0.0291 123. (0.00000) RY*(10) P 17 s(100.00%) 124. (0.00439) BD*( 1) C 1 - H 2 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.1737 -0.0149 -0.7502 -0.0010 -0.3966 -0.0161 -0.0108 -0.0027 0.0111 -0.0118 -0.0066 ( 64.78%) -0.8049* H 2 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0020 0.0183 0.0120 125. (0.00439) BD*( 1) C 1 - H 3 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.8111 -0.0122 -0.0161 -0.0030 0.3035 -0.0180 0.0000 -0.0151 0.0004 0.0142 -0.0015 ( 64.78%) -0.8049* H 3 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0215 0.0008 -0.0047 126. (0.00439) BD*( 1) C 1 - H 4 ( 35.22%) 0.5934* C 1 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.0825 0.0147 -0.6505 0.0048 0.5660 0.0156 -0.0071 0.0031 0.0159 0.0108 0.0009 ( 64.78%) -0.8049* H 4 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 -0.0002 0.0151 -0.0161 127. (0.04344) BD*( 1) C 1 - P 17 ( 40.43%) 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 -0.5515 0.0101 -0.1151 0.0021 -0.6551 0.0120 -0.0043 -0.0243 -0.0051 -0.0098 -0.0105 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.5496 -0.0008 0.0000 0.1147 -0.0002 0.0000 0.6529 -0.0009 -0.0136 -0.0774 -0.0161 -0.0311 -0.0334 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 -0.5525 0.0037 -0.1144 0.0173 -0.6572 -0.0130 -0.0075 -0.0169 -0.0057 -0.0065 -0.0038 ( 64.78%) -0.8049* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0129 0.0002 0.0179 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 -0.8105 0.0000 -0.0168 -0.0170 0.3051 0.0139 -0.0044 -0.0088 -0.0003 0.0161 -0.0086 ( 64.78%) -0.8049* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0197 0.0029 -0.0095 130. (0.00439) BD*( 1) C 5 - H 8 ( 35.22%) 0.5934* C 5 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.1743 -0.0026 -0.7509 -0.0150 -0.3950 0.0158 -0.0063 -0.0054 0.0158 -0.0106 0.0014 ( 64.78%) -0.8049* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0038 0.0204 0.0072 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 -0.0832 0.0015 -0.6493 0.0119 0.5639 -0.0104 -0.0036 0.0032 0.0247 0.0140 -0.0040 ( 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 0.0829 -0.0001 0.0000 0.6471 -0.0009 0.0000 -0.5620 0.0008 -0.0116 0.0100 0.0784 0.0444 -0.0128 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 -0.5523 0.0061 -0.1164 -0.0193 -0.6570 -0.0086 0.0013 -0.0183 -0.0003 -0.0083 -0.0050 ( 64.78%) -0.8049* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0125 0.0057 0.0172 133. (0.00439) BD*( 1) C 9 - H 11 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.0831 0.0048 -0.6517 -0.0178 0.5645 -0.0119 -0.0027 0.0043 0.0166 0.0077 -0.0082 ( 64.78%) -0.8049* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0013 0.0185 -0.0119 134. (0.00439) BD*( 1) C 9 - H 12 ( 35.22%) 0.5934* C 9 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 -0.8106 -0.0024 -0.0149 0.0196 0.3049 0.0095 0.0061 -0.0100 -0.0008 0.0148 -0.0085 ( 64.78%) -0.8049* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 0.0200 -0.0026 -0.0088 135. (0.04344) BD*( 1) C 9 - P 17 ( 40.43%) 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 -0.1742 0.0032 0.7485 -0.0137 0.3949 -0.0073 0.0088 0.0046 -0.0199 0.0179 0.0054 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 -0.0001 -0.5000 0.0008 0.0000 0.0000 0.1735 -0.0003 0.0000 -0.7460 0.0011 0.0000 -0.3936 0.0006 0.0279 0.0147 -0.0633 0.0567 0.0172 136. (0.00439) BD*( 1) C 13 - H 14 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) -0.0001 0.4988 -0.0070 0.0005 0.1756 0.0207 -0.7500 0.0024 -0.3961 -0.0069 -0.0009 -0.0014 0.0139 -0.0142 -0.0058 ( 64.78%) -0.8049* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0008 -0.0073 0.0178 0.0106 137. (0.00439) BD*( 1) C 13 - H 15 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.0845 -0.0210 -0.6507 0.0013 0.5655 0.0064 0.0024 -0.0009 0.0179 0.0100 -0.0009 ( 64.78%) -0.8049* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0052 0.0156 -0.0147 138. (0.00439) BD*( 1) C 13 - H 16 ( 35.22%) 0.5934* C 13 s( 24.88%)p 3.02( 75.08%)d 0.00( 0.04%) 0.0001 -0.4988 0.0070 -0.0005 -0.5537 -0.0197 -0.1153 -0.0001 -0.6561 0.0097 -0.0025 -0.0146 -0.0043 -0.0053 -0.0128 ( 64.78%) -0.8049* H 16 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0008 0.0164 0.0028 0.0145 139. (0.04344) BD*( 1) C 13 - P 17 ( 40.43%) 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 -0.8088 0.0148 -0.0159 0.0003 0.3037 -0.0056 0.0009 -0.0165 -0.0003 0.0220 -0.0091 ( 59.57%) -0.7718* P 17 s( 25.00%)p 2.97( 74.15%)d 0.03( 0.85%) 0.0000 0.0001 0.5000 -0.0008 0.0000 0.0000 0.8060 -0.0012 0.0000 0.0159 0.0000 0.0000 -0.3027 0.0004 0.0028 -0.0526 -0.0010 0.0700 -0.0290 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 2 117.5 282.7 118.3 281.9 1.0 -- -- -- 2. BD ( 1) C 1 - H 3 69.9 181.2 70.9 181.3 1.0 -- -- -- 3. BD ( 1) C 1 - H 4 131.1 83.1 131.9 84.0 1.0 -- -- -- 5. BD ( 1) C 5 - H 6 40.4 11.2 39.7 10.0 1.0 -- -- -- 6. BD ( 1) C 5 - H 7 69.1 181.5 68.5 182.4 1.0 -- -- -- 7. BD ( 1) C 5 - H 8 116.8 282.9 115.8 282.6 1.0 -- -- -- 9. BD ( 1) C 9 - H 10 40.5 12.5 40.2 13.9 1.0 -- -- -- 10. BD ( 1) C 9 - H 11 130.3 82.9 129.3 83.3 1.0 -- -- -- 11. BD ( 1) C 9 - H 12 69.2 180.7 68.9 179.7 1.0 -- -- -- 13. BD ( 1) C 13 - H 14 117.3 283.6 117.5 284.7 1.0 -- -- -- 14. BD ( 1) C 13 - H 15 130.8 82.1 131.0 80.8 1.0 -- -- -- 15. BD ( 1) C 13 - H 16 41.1 11.7 42.1 11.4 1.0 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 2. BD ( 1) C 1 - H 3 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 3. BD ( 1) C 1 - H 4 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 4. BD ( 1) C 1 - P 17 /128. BD*( 1) C 5 - H 6 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 /138. BD*( 1) C 13 - H 16 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 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 6. BD ( 1) C 5 - H 7 /139. BD*( 1) C 13 - P 17 2.88 0.72 0.041 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 8. BD ( 1) C 5 - P 17 /126. BD*( 1) C 1 - H 4 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 /137. BD*( 1) C 13 - H 15 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 /124. BD*( 1) C 1 - H 2 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /127. BD*( 1) C 1 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /130. BD*( 1) C 5 - H 8 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /131. BD*( 1) C 5 - P 17 1.59 0.82 0.032 12. BD ( 1) C 9 - P 17 /136. BD*( 1) C 13 - H 14 1.20 1.06 0.032 12. BD ( 1) C 9 - P 17 /139. BD*( 1) C 13 - P 17 1.59 0.82 0.032 13. BD ( 1) C 13 - H 14 /135. BD*( 1) C 9 - P 17 2.88 0.72 0.041 14. BD ( 1) C 13 - H 15 /131. BD*( 1) C 5 - P 17 2.88 0.72 0.041 15. BD ( 1) C 13 - H 16 /127. BD*( 1) C 1 - P 17 2.88 0.72 0.041 16. BD ( 1) C 13 - P 17 /125. BD*( 1) C 1 - H 3 1.20 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 /129. BD*( 1) C 5 - H 7 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 /120. RY*( 7) P 17 0.70 10.49 0.076 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 0.51 10.49 0.065 18. CR ( 1) C 5 /122. RY*( 9) P 17 0.69 10.49 0.076 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 /122. RY*( 9) P 17 0.91 10.49 0.087 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 1.06 10.49 0.094 22. CR ( 2) P 17 /127. BD*( 1) C 1 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /131. BD*( 1) C 5 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /135. BD*( 1) C 9 - P 17 0.71 7.50 0.066 22. CR ( 2) P 17 /139. BD*( 1) C 13 - P 17 0.71 7.50 0.066 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12P) 1. BD ( 1) C 1 - H 2 1.98386 -0.69145 135(v) 2. BD ( 1) C 1 - H 3 1.98386 -0.69145 139(v) 3. BD ( 1) C 1 - H 4 1.98386 -0.69145 131(v) 4. BD ( 1) C 1 - P 17 1.98030 -0.78599 139(g),131(g),135(g),132(v) 128(v),138(v) 5. BD ( 1) C 5 - H 6 1.98386 -0.69145 127(v) 6. BD ( 1) C 5 - H 7 1.98386 -0.69145 139(v) 7. BD ( 1) C 5 - H 8 1.98386 -0.69145 135(v) 8. BD ( 1) C 5 - P 17 1.98030 -0.78599 127(g),135(g),139(g),137(v) 126(v),133(v) 9. BD ( 1) C 9 - H 10 1.98386 -0.69145 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 -0.78599 127(g),131(g),139(g),124(v) 136(v),130(v) 13. BD ( 1) C 13 - H 14 1.98386 -0.69145 135(v) 14. BD ( 1) C 13 - H 15 1.98386 -0.69145 131(v) 15. BD ( 1) C 13 - H 16 1.98386 -0.69145 127(v) 16. BD ( 1) C 13 - P 17 1.98030 -0.78600 127(g),131(g),135(g),125(v) 129(v),134(v) 17. CR ( 1) C 1 1.99942 -10.25530 120(v),36(v),40(v),44(v) 18. CR ( 1) C 5 1.99942 -10.25530 122(v),58(v),62(v),66(v) 120(v) 19. CR ( 1) C 9 1.99942 -10.25530 122(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 -76.49195 22. CR ( 2) P 17 1.99865 -7.46613 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 0.65370 28. RY*( 3) C 1 0.00094 0.65367 29. RY*( 4) C 1 0.00016 0.83854 30. RY*( 5) C 1 0.00003 2.13123 31. RY*( 6) C 1 0.00000 1.82846 32. RY*( 7) C 1 0.00000 3.59940 33. RY*( 8) C 1 0.00001 2.10876 34. RY*( 9) C 1 0.00001 2.23709 35. RY*( 10) C 1 0.00001 1.78675 36. RY*( 1) H 2 0.00059 0.56847 37. RY*( 2) H 2 0.00006 2.09354 38. RY*( 3) H 2 0.00006 2.10964 39. RY*( 4) H 2 0.00000 2.81556 40. RY*( 1) H 3 0.00059 0.56849 41. RY*( 2) H 3 0.00007 2.06282 42. RY*( 3) H 3 0.00005 2.14035 43. RY*( 4) H 3 0.00000 2.81555 44. RY*( 1) H 4 0.00059 0.56849 45. RY*( 2) H 4 0.00006 2.09956 46. RY*( 3) H 4 0.00006 2.10360 47. RY*( 4) H 4 0.00000 2.81555 48. RY*( 1) C 5 0.00114 0.96547 49. RY*( 2) C 5 0.00094 0.65367 50. RY*( 3) C 5 0.00094 0.65369 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 1.78684 54. RY*( 7) C 5 0.00001 2.10059 55. RY*( 8) C 5 0.00000 3.61581 56. RY*( 9) C 5 0.00001 2.24422 57. RY*( 10) C 5 0.00001 1.81304 58. RY*( 1) H 6 0.00059 0.56850 59. RY*( 2) H 6 0.00005 2.12009 60. RY*( 3) H 6 0.00006 2.08308 61. RY*( 4) H 6 0.00000 2.81555 62. RY*( 1) H 7 0.00059 0.56851 63. RY*( 2) H 7 0.00006 2.09152 64. RY*( 3) H 7 0.00006 2.11164 65. RY*( 4) H 7 0.00000 2.81556 66. RY*( 1) H 8 0.00059 0.56849 67. RY*( 2) H 8 0.00007 2.06281 68. RY*( 3) H 8 0.00005 2.14036 69. RY*( 4) H 8 0.00000 2.81555 70. RY*( 1) C 9 0.00114 0.96547 71. RY*( 2) C 9 0.00094 0.65367 72. RY*( 3) C 9 0.00094 0.65370 73. RY*( 4) C 9 0.00016 0.83855 74. RY*( 5) C 9 0.00002 2.10342 75. RY*( 6) C 9 0.00001 1.83941 76. RY*( 7) C 9 0.00002 2.10352 77. RY*( 8) C 9 0.00000 3.60846 78. RY*( 9) C 9 0.00000 2.20062 79. RY*( 10) C 9 0.00001 1.83626 80. RY*( 1) H 10 0.00059 0.56846 81. RY*( 2) H 10 0.00005 2.12172 82. RY*( 3) H 10 0.00006 2.08146 83. RY*( 4) H 10 0.00000 2.81556 84. RY*( 1) H 11 0.00059 0.56848 85. RY*( 2) H 11 0.00007 2.06282 86. RY*( 3) H 11 0.00005 2.14035 87. RY*( 4) H 11 0.00000 2.81556 88. RY*( 1) H 12 0.00059 0.56848 89. RY*( 2) H 12 0.00007 2.06282 90. RY*( 3) H 12 0.00005 2.14035 91. RY*( 4) H 12 0.00000 2.81555 92. RY*( 1) C 13 0.00114 0.96547 93. RY*( 2) C 13 0.00094 0.65369 94. RY*( 3) C 13 0.00094 0.65368 95. RY*( 4) C 13 0.00016 0.83854 96. RY*( 5) C 13 0.00002 1.93001 97. RY*( 6) C 13 0.00003 2.07909 98. RY*( 7) C 13 0.00000 3.63960 99. RY*( 8) C 13 0.00000 2.18526 100. RY*( 9) C 13 0.00001 1.74348 101. RY*( 10) C 13 0.00000 2.11423 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 0.56847 107. RY*( 2) H 15 0.00007 2.06282 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 0.00546 0.85482 117. RY*( 4) P 17 0.00448 0.65120 118. RY*( 5) P 17 0.00448 0.65120 119. RY*( 6) P 17 0.00204 0.50091 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 3.25233 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 0.27757 127. BD*( 1) C 1 - P 17 0.04344 0.03206 128. BD*( 1) C 5 - H 6 0.00439 0.27758 129. BD*( 1) C 5 - H 7 0.00439 0.27758 130. BD*( 1) C 5 - H 8 0.00439 0.27757 131. BD*( 1) C 5 - P 17 0.04344 0.03206 132. BD*( 1) C 9 - H 10 0.00439 0.27758 133. BD*( 1) C 9 - H 11 0.00439 0.27758 134. BD*( 1) C 9 - H 12 0.00439 0.27757 135. BD*( 1) C 9 - P 17 0.04344 0.03206 136. BD*( 1) C 13 - H 14 0.00439 0.27757 137. BD*( 1) C 13 - H 15 0.00439 0.27757 138. BD*( 1) C 13 - H 16 0.00439 0.27757 139. BD*( 1) C 13 - P 17 0.04344 0.03206 ------------------------------- Total Lewis 49.72330 ( 99.4466%) Valence non-Lewis 0.22643 ( 0.4529%) Rydberg non-Lewis 0.05028 ( 0.1006%) ------------------------------- 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 --- -4.5064 0.0014 0.0029 0.0029 10.2391 13.4026 Low frequencies --- 157.0126 192.4654 192.6170 Diagonal vibrational polarizability: 3.5353296 3.5354733 3.5356881 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 -- 157.0099 192.4648 192.6166 Red. masses -- 1.0078 1.0255 1.0255 Frc consts -- 0.0146 0.0224 0.0224 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 -0.02 0.01 0.01 0.00 0.02 -0.01 2 1 0.18 0.14 -0.18 -0.05 -0.01 0.03 0.07 0.08 -0.09 3 1 0.02 -0.28 0.03 -0.01 0.04 0.03 0.01 -0.09 0.00 4 1 -0.20 0.15 0.14 -0.01 -0.01 0.00 -0.06 0.09 0.06 5 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 -0.01 6 1 0.20 -0.15 -0.14 -0.30 0.23 0.22 -0.13 0.05 0.07 7 1 0.08 0.18 0.22 -0.11 -0.28 -0.33 -0.06 -0.09 -0.13 8 1 -0.28 -0.03 -0.07 0.44 0.04 0.11 0.12 0.01 0.02 9 6 0.00 0.00 0.00 0.02 0.00 0.01 0.01 0.00 0.01 10 1 -0.18 -0.14 0.18 -0.18 -0.17 0.21 0.25 0.16 -0.22 11 1 0.28 0.03 0.07 0.34 0.03 0.10 -0.34 -0.03 -0.08 12 1 -0.09 0.11 -0.25 -0.09 0.13 -0.27 0.14 -0.14 0.34 13 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.01 14 1 0.10 -0.11 0.25 0.03 -0.06 0.10 0.13 -0.17 0.36 15 1 -0.08 -0.18 -0.22 -0.06 -0.10 -0.14 -0.09 -0.26 -0.29 16 1 -0.02 0.29 -0.03 0.00 0.14 -0.05 -0.03 0.38 -0.04 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 192.7348 221.3048 221.4397 Red. masses -- 1.0255 2.3362 2.3366 Frc consts -- 0.0224 0.0674 0.0675 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 0.08 0.12 -0.09 -0.10 0.12 0.07 2 1 -0.30 -0.22 0.29 0.08 0.16 -0.16 -0.25 0.14 -0.03 3 1 -0.03 0.48 -0.06 0.04 0.16 -0.22 -0.06 0.19 0.19 4 1 0.34 -0.25 -0.24 0.22 0.19 0.00 -0.12 0.18 0.12 5 6 0.01 -0.01 -0.02 0.09 0.09 0.12 0.15 -0.07 -0.06 6 1 0.13 -0.11 -0.10 0.14 0.25 0.05 0.21 -0.07 -0.11 7 1 0.06 0.07 0.11 0.12 0.09 0.20 0.18 -0.23 0.02 8 1 -0.14 -0.02 -0.07 0.12 0.03 0.24 0.22 0.00 -0.16 9 6 -0.01 -0.01 0.02 -0.14 -0.07 0.07 -0.09 0.05 -0.14 10 1 -0.05 -0.05 0.06 -0.21 -0.06 0.13 -0.16 0.21 -0.11 11 1 0.04 0.01 0.04 -0.22 0.01 0.15 -0.10 -0.04 -0.25 12 1 -0.03 -0.01 -0.04 -0.16 -0.24 0.02 -0.12 0.04 -0.22 13 6 0.00 0.02 0.00 -0.03 -0.14 -0.10 0.05 -0.10 0.13 14 1 0.10 -0.07 0.22 -0.20 -0.20 -0.07 0.04 -0.14 0.20 15 1 -0.08 -0.13 -0.19 0.00 -0.20 -0.15 0.22 -0.14 0.12 16 1 -0.02 0.28 -0.03 0.07 -0.19 -0.17 -0.05 -0.14 0.22 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 -- 269.1315 269.2602 269.4770 Red. masses -- 2.4732 2.4733 2.4740 Frc consts -- 0.1055 0.1057 0.1059 IR Inten -- 1.7663 1.7651 1.7697 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.11 0.00 -0.09 0.08 -0.09 0.07 -0.06 -0.12 2 1 -0.07 -0.17 0.12 -0.20 0.13 -0.21 0.27 -0.07 -0.03 3 1 -0.05 -0.17 0.15 -0.08 0.16 -0.07 -0.01 -0.13 -0.35 4 1 -0.28 -0.20 -0.13 0.00 0.17 0.02 0.17 -0.09 -0.14 5 6 0.03 0.13 -0.07 0.05 0.06 0.13 0.14 -0.05 -0.03 6 1 0.04 0.18 -0.09 0.11 0.30 0.04 0.25 0.00 -0.13 7 1 0.04 0.13 -0.04 0.08 0.10 0.22 0.21 -0.28 0.12 8 1 0.03 0.10 -0.01 0.07 -0.04 0.34 0.25 0.04 -0.16 9 6 -0.01 -0.05 0.14 0.10 -0.10 -0.03 0.11 0.09 0.04 10 1 0.02 -0.25 0.15 0.19 -0.21 -0.08 0.23 -0.03 -0.04 11 1 -0.06 0.13 0.35 0.16 -0.08 0.00 0.21 0.06 0.02 12 1 0.01 -0.19 0.19 0.14 0.02 0.05 0.15 0.30 0.14 13 6 0.08 -0.09 0.09 0.01 0.11 0.10 -0.12 -0.05 0.06 14 1 0.04 -0.15 0.19 0.27 0.19 0.07 -0.17 -0.08 0.10 15 1 0.34 -0.14 0.08 -0.01 0.19 0.19 -0.03 -0.08 0.04 16 1 -0.06 -0.16 0.23 -0.16 0.19 0.23 -0.13 -0.08 0.08 17 15 0.00 0.08 -0.10 -0.05 -0.10 -0.07 -0.12 0.04 0.03 10 11 12 A A A Frequencies -- 613.9183 754.3320 754.5280 Red. masses -- 3.9128 3.5866 3.5863 Frc consts -- 0.8689 1.2024 1.2029 IR Inten -- 0.0000 4.2268 4.2336 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.03 0.19 -0.13 -0.06 -0.13 0.02 0.03 0.10 2 1 0.16 0.04 0.19 -0.17 0.01 -0.28 0.24 0.04 0.18 3 1 0.16 0.03 0.18 -0.18 0.03 -0.25 -0.07 -0.05 -0.16 4 1 0.16 0.03 0.19 0.04 0.04 0.01 0.17 -0.01 0.08 5 6 0.02 0.19 -0.17 0.04 0.24 -0.20 -0.04 0.05 -0.02 6 1 0.02 0.18 -0.16 0.01 0.17 -0.16 0.09 0.08 -0.13 7 1 0.03 0.18 -0.16 0.02 0.26 -0.25 0.02 -0.20 0.14 8 1 0.02 0.19 -0.16 0.01 0.26 -0.24 0.10 0.15 -0.15 9 6 0.05 -0.22 -0.12 -0.01 0.04 0.08 -0.01 -0.16 -0.08 10 1 0.05 -0.21 -0.12 -0.04 0.27 0.06 0.12 -0.26 -0.17 11 1 0.05 -0.22 -0.11 0.03 -0.15 -0.14 0.13 -0.22 -0.12 12 1 0.05 -0.21 -0.11 -0.05 0.16 -0.01 0.03 0.07 0.03 13 6 -0.24 0.00 0.09 0.06 -0.03 0.02 0.30 0.02 -0.11 14 1 -0.23 0.00 0.09 0.10 0.05 -0.12 0.24 -0.01 -0.09 15 1 -0.23 -0.01 0.09 -0.23 0.02 0.03 0.35 -0.01 -0.14 16 1 -0.23 -0.01 0.08 0.22 0.07 -0.13 0.31 -0.02 -0.11 17 15 0.00 0.00 0.00 0.02 -0.11 0.14 -0.16 0.04 0.06 13 14 15 A A A Frequencies -- 754.5543 821.7687 822.0836 Red. masses -- 3.5849 1.1709 1.1709 Frc consts -- 1.2026 0.4659 0.4662 IR Inten -- 4.2230 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.19 0.01 0.07 -0.02 -0.01 -0.03 0.01 2 1 0.05 0.05 0.05 0.16 -0.07 0.29 -0.05 0.03 -0.11 3 1 0.17 0.10 0.20 0.05 -0.15 0.09 -0.03 0.06 -0.06 4 1 0.24 0.10 0.31 -0.24 -0.15 -0.29 0.11 0.06 0.11 5 6 -0.01 0.03 -0.09 -0.02 -0.04 -0.05 0.06 -0.02 -0.02 6 1 0.04 0.29 -0.18 0.04 0.38 -0.17 -0.15 -0.06 0.16 7 1 0.03 0.09 0.03 0.05 0.09 0.14 -0.04 0.35 -0.24 8 1 0.03 -0.07 0.14 0.04 -0.22 0.33 -0.17 -0.17 0.17 9 6 -0.08 0.23 0.11 0.01 -0.03 0.06 -0.05 -0.02 0.02 10 1 0.01 0.11 0.06 -0.05 0.33 0.04 0.13 -0.03 -0.12 11 1 -0.01 0.25 0.14 0.03 -0.29 -0.26 0.17 -0.18 -0.13 12 1 -0.05 0.35 0.21 -0.05 0.11 -0.11 -0.01 0.35 0.12 13 6 0.05 -0.04 -0.05 0.00 0.00 0.01 -0.01 0.07 -0.02 14 1 0.33 0.04 -0.07 -0.06 -0.01 0.00 -0.31 -0.12 0.19 15 1 0.03 0.06 0.06 -0.03 -0.02 -0.02 0.39 -0.11 -0.15 16 1 -0.13 0.06 0.08 0.07 0.00 -0.04 -0.04 -0.18 0.05 17 15 -0.07 -0.13 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 822.1307 971.9233 972.0223 Red. masses -- 1.1709 1.3000 1.2999 Frc consts -- 0.4663 0.7235 0.7236 IR Inten -- 0.0001 0.0002 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.04 -0.04 -0.06 0.04 0.05 -0.05 -0.03 2 1 -0.31 -0.05 -0.13 -0.01 0.06 -0.18 -0.28 -0.02 -0.22 3 1 0.21 0.10 0.39 -0.13 0.08 -0.21 0.15 0.13 0.24 4 1 -0.22 0.04 -0.01 0.27 0.09 0.25 -0.06 0.09 0.11 5 6 -0.03 0.00 0.00 -0.05 -0.04 -0.05 -0.06 0.04 0.03 6 1 0.07 0.09 -0.10 0.06 0.31 -0.20 0.11 -0.03 -0.10 7 1 0.03 -0.12 0.13 0.04 -0.03 0.18 0.01 -0.31 0.18 8 1 0.07 0.03 -0.01 0.07 -0.14 0.21 0.12 0.20 -0.20 9 6 -0.05 0.00 -0.02 0.07 0.03 -0.03 0.04 -0.03 0.07 10 1 0.15 -0.25 -0.13 -0.13 0.06 0.13 -0.08 0.33 0.09 11 1 0.11 0.04 0.05 -0.16 0.17 0.11 -0.02 -0.24 -0.19 12 1 0.03 0.22 0.18 0.03 -0.35 -0.14 -0.04 0.00 -0.14 13 6 0.02 0.02 0.07 0.01 0.07 0.04 -0.03 0.04 -0.07 14 1 -0.30 0.00 -0.05 -0.36 -0.05 0.09 -0.01 -0.06 0.14 15 1 -0.22 -0.07 -0.08 0.10 -0.09 -0.13 0.35 -0.01 -0.05 16 1 0.38 -0.03 -0.24 0.21 -0.11 -0.10 -0.25 -0.09 0.16 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 -- 1012.9221 1012.9414 1013.0035 Red. masses -- 1.5944 1.5941 1.5938 Frc consts -- 0.9638 0.9637 0.9636 IR Inten -- 77.6777 77.6570 77.6480 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 -0.01 -0.04 -0.01 0.07 0.07 -0.02 -0.03 2 1 0.20 -0.05 0.33 0.18 0.07 0.00 -0.21 -0.04 -0.09 3 1 0.03 -0.18 0.05 -0.15 0.00 -0.24 0.18 0.10 0.29 4 1 -0.18 -0.14 -0.29 0.26 0.01 0.13 -0.12 0.07 0.06 5 6 0.01 0.06 0.04 -0.01 0.03 0.07 0.10 -0.01 0.01 6 1 0.02 -0.22 0.08 0.02 -0.25 0.08 -0.16 -0.17 0.24 7 1 -0.04 -0.09 -0.10 -0.03 -0.19 -0.01 -0.03 0.30 -0.30 8 1 -0.01 0.21 -0.27 0.01 0.17 -0.21 -0.20 -0.10 0.05 9 6 0.03 0.05 -0.02 -0.01 -0.03 0.09 0.10 0.00 0.02 10 1 -0.08 0.00 0.08 0.00 0.31 0.01 -0.17 0.26 0.18 11 1 -0.11 0.18 0.12 0.06 -0.30 -0.23 -0.18 -0.03 -0.06 12 1 0.02 -0.16 -0.02 -0.07 0.22 -0.07 -0.01 -0.31 -0.24 13 6 0.01 0.10 0.01 0.02 -0.01 0.09 0.04 -0.02 0.03 14 1 -0.38 -0.08 0.16 -0.19 0.04 -0.10 0.02 0.04 -0.10 15 1 0.26 -0.12 -0.19 -0.32 -0.05 -0.02 -0.14 -0.01 0.00 16 1 0.13 -0.19 -0.04 0.31 0.04 -0.18 0.20 0.05 -0.12 17 15 -0.02 -0.09 -0.01 0.01 0.01 -0.09 -0.09 0.02 -0.01 22 23 24 A A A Frequencies -- 1360.4814 1360.5503 1360.6011 Red. masses -- 1.2061 1.2061 1.2061 Frc consts -- 1.3153 1.3154 1.3155 IR Inten -- 20.9557 20.9539 20.9440 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.06 -0.01 -0.07 -0.04 -0.01 -0.05 2 1 -0.05 0.03 -0.07 0.31 -0.08 0.24 0.21 -0.07 0.17 3 1 -0.03 0.01 -0.08 0.11 0.05 0.38 0.08 0.05 0.26 4 1 -0.06 -0.05 -0.05 0.29 0.17 0.20 0.19 0.14 0.16 5 6 -0.01 -0.08 0.07 0.00 0.02 -0.02 0.00 -0.01 0.00 6 1 0.18 0.40 -0.18 -0.04 -0.12 0.04 0.00 0.04 -0.01 7 1 -0.14 0.38 -0.26 0.03 -0.09 0.08 0.00 0.04 0.00 8 1 0.09 0.21 -0.42 0.00 -0.05 0.12 0.01 0.01 -0.04 9 6 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.02 -0.10 -0.05 10 1 -0.04 0.10 0.00 0.05 -0.08 -0.02 -0.23 0.41 0.08 11 1 -0.02 0.06 0.09 0.05 -0.06 -0.07 -0.12 0.29 0.36 12 1 0.01 0.10 0.02 -0.02 -0.10 -0.02 0.09 0.43 0.16 13 6 -0.06 0.00 0.03 -0.08 0.00 0.03 0.03 0.00 -0.02 14 1 0.25 0.11 -0.07 0.35 0.14 -0.05 -0.14 -0.07 0.03 15 1 0.27 -0.09 -0.02 0.36 -0.10 -0.03 -0.14 0.06 0.03 16 1 0.20 0.01 -0.20 0.27 -0.02 -0.26 -0.11 0.02 0.10 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1388.1163 1453.6356 1453.7067 Red. masses -- 1.1842 1.0491 1.0491 Frc consts -- 1.3444 1.3061 1.3062 IR Inten -- 0.0001 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.05 -0.02 -0.02 0.02 0.02 -0.01 -0.02 2 1 -0.22 0.06 -0.18 0.23 0.15 -0.19 -0.05 -0.16 0.23 3 1 -0.08 -0.04 -0.27 0.02 0.22 0.11 -0.05 0.08 -0.19 4 1 -0.20 -0.13 -0.15 -0.03 -0.15 -0.14 -0.22 0.21 0.20 5 6 0.01 0.05 -0.04 0.04 0.00 0.00 0.00 -0.01 -0.01 6 1 -0.11 -0.24 0.11 -0.15 0.30 0.10 -0.10 0.02 0.07 7 1 0.08 -0.22 0.16 0.04 -0.24 0.03 0.04 0.05 0.11 8 1 -0.05 -0.12 0.25 -0.40 -0.02 -0.16 0.03 0.03 -0.06 9 6 0.01 -0.05 -0.03 -0.01 -0.01 0.01 -0.03 -0.01 0.00 10 1 -0.14 0.25 0.05 0.09 0.10 -0.09 0.13 0.27 -0.18 11 1 -0.07 0.17 0.22 0.10 0.04 0.08 0.36 0.08 0.15 12 1 0.05 0.26 0.10 -0.03 -0.06 -0.06 -0.02 -0.22 0.00 13 6 -0.06 0.00 0.02 -0.01 0.03 -0.02 0.01 0.03 0.02 14 1 0.26 0.11 -0.05 0.21 -0.12 0.33 0.13 0.15 -0.18 15 1 0.27 -0.08 -0.03 -0.19 0.11 0.06 -0.15 -0.26 -0.32 16 1 0.21 -0.01 -0.20 0.11 -0.34 -0.06 -0.10 -0.26 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 -- 1453.8221 1461.2189 1461.2341 Red. masses -- 1.0491 1.0433 1.0433 Frc consts -- 1.3064 1.3125 1.3125 IR Inten -- 0.0000 0.0002 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.01 -0.03 0.00 0.02 0.00 -0.02 2 1 0.23 0.02 0.01 0.21 0.01 0.04 -0.17 -0.18 0.24 3 1 -0.03 0.37 -0.07 -0.03 0.35 -0.08 -0.04 -0.10 -0.17 4 1 -0.27 0.04 0.04 -0.27 0.06 0.05 -0.10 0.20 0.20 5 6 0.00 0.02 0.03 -0.03 0.00 0.00 0.00 0.02 0.02 6 1 0.27 -0.02 -0.20 0.11 -0.25 -0.07 0.24 -0.03 -0.18 7 1 -0.13 -0.21 -0.33 -0.03 0.21 -0.01 -0.11 -0.16 -0.29 8 1 -0.15 -0.09 0.16 0.33 0.02 0.12 -0.11 -0.08 0.15 9 6 -0.01 0.02 -0.03 0.03 0.00 0.01 -0.01 -0.01 0.02 10 1 -0.26 0.03 0.19 0.02 -0.21 0.05 0.25 0.11 -0.22 11 1 0.22 -0.10 -0.12 -0.35 -0.01 -0.06 0.02 0.11 0.16 12 1 0.15 -0.14 0.39 -0.05 0.22 -0.16 -0.12 -0.01 -0.27 13 6 0.00 -0.01 0.00 0.00 0.03 -0.01 -0.01 -0.01 -0.03 14 1 -0.06 0.02 -0.07 0.21 -0.03 0.18 -0.02 -0.16 0.26 15 1 0.05 -0.01 0.00 -0.20 -0.01 -0.07 0.03 0.23 0.26 16 1 -0.02 0.09 0.01 0.05 -0.35 0.02 0.13 0.06 -0.14 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 -- 1480.7338 1480.7838 1480.8545 Red. masses -- 1.0411 1.0411 1.0411 Frc consts -- 1.3449 1.3450 1.3451 IR Inten -- 25.6487 25.5992 25.6106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.02 0.01 0.02 0.00 0.01 -0.02 0.00 2 1 0.18 0.19 -0.26 -0.23 -0.08 0.08 0.15 -0.06 0.13 3 1 0.04 0.12 0.18 0.00 -0.27 -0.04 -0.05 0.31 -0.16 4 1 0.07 -0.22 -0.21 0.13 0.05 0.06 -0.32 0.12 0.11 5 6 -0.03 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.02 -0.02 6 1 0.12 -0.28 -0.07 -0.02 -0.10 0.02 -0.29 0.05 0.22 7 1 -0.03 0.23 -0.02 0.02 0.17 0.08 0.13 0.16 0.34 8 1 0.36 0.01 0.15 0.20 0.04 0.00 0.09 0.10 -0.19 9 6 -0.03 -0.01 0.01 -0.01 0.01 -0.03 0.00 0.01 0.00 10 1 0.17 0.29 -0.21 -0.25 0.07 0.17 -0.01 0.01 0.01 11 1 0.34 0.10 0.18 0.25 -0.10 -0.12 0.05 -0.02 -0.02 12 1 -0.04 -0.23 -0.07 0.15 -0.15 0.38 0.01 -0.05 0.04 13 6 0.00 -0.01 -0.01 -0.01 0.02 -0.03 -0.01 -0.03 -0.01 14 1 -0.07 -0.04 0.03 0.17 -0.15 0.37 -0.18 -0.11 0.09 15 1 0.04 0.07 0.09 -0.17 0.17 0.14 0.19 0.21 0.28 16 1 0.01 0.10 -0.03 0.15 -0.27 -0.11 0.08 0.32 -0.14 17 15 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 34 35 36 A A A Frequencies -- 3063.2893 3063.2929 3063.3091 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7115 5.7115 5.7116 IR Inten -- 4.8724 4.8726 4.8714 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.02 -0.01 -0.03 0.00 0.00 0.00 2 1 0.04 -0.18 -0.09 -0.10 0.40 0.20 0.00 -0.01 0.00 3 1 -0.20 0.00 0.08 0.42 0.01 -0.16 -0.01 0.00 0.01 4 1 0.02 0.16 -0.14 -0.05 -0.34 0.29 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.03 0.02 6 1 0.09 0.02 0.10 0.15 0.03 0.17 -0.27 -0.06 -0.32 7 1 -0.13 0.00 0.05 -0.23 0.00 0.08 0.39 0.00 -0.14 8 1 0.03 -0.11 -0.06 0.05 -0.20 -0.11 -0.09 0.36 0.20 9 6 -0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.32 -0.06 -0.38 -0.03 -0.01 -0.04 0.01 0.00 0.01 11 1 -0.05 -0.37 0.33 0.00 -0.03 0.03 0.00 0.01 -0.01 12 1 0.47 0.01 -0.17 0.04 0.00 -0.01 -0.02 0.00 0.01 13 6 -0.01 0.00 0.00 -0.02 0.00 0.01 -0.03 0.00 0.01 14 1 0.03 -0.13 -0.07 0.05 -0.23 -0.12 0.08 -0.35 -0.18 15 1 0.01 0.12 -0.10 0.02 0.20 -0.17 0.03 0.29 -0.25 16 1 0.10 0.02 0.12 0.16 0.03 0.20 0.25 0.05 0.30 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 -- 3065.3824 3156.6272 3156.6330 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7205 6.4919 6.4920 IR Inten -- 0.0001 0.0002 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.03 0.03 -0.03 0.02 -0.04 -0.01 2 1 0.06 -0.25 -0.13 0.02 -0.04 -0.03 -0.08 0.35 0.19 3 1 -0.27 -0.01 0.10 -0.31 0.00 0.11 -0.24 -0.01 0.09 4 1 0.03 0.22 -0.19 -0.03 -0.29 0.25 0.02 0.11 -0.10 5 6 0.00 0.02 -0.02 0.02 0.03 0.03 -0.04 0.02 0.01 6 1 0.19 0.04 0.22 -0.23 -0.04 -0.27 0.09 0.02 0.11 7 1 -0.27 0.00 0.10 -0.05 0.00 0.03 0.38 0.01 -0.14 8 1 0.06 -0.25 -0.13 0.07 -0.27 -0.14 0.04 -0.23 -0.12 9 6 0.00 -0.02 -0.01 -0.04 -0.02 0.02 0.03 -0.01 0.03 10 1 0.18 0.04 0.22 0.04 0.01 0.06 -0.25 -0.06 -0.30 11 1 0.03 0.21 -0.19 0.03 0.25 -0.21 0.03 0.18 -0.16 12 1 -0.27 -0.01 0.10 0.37 0.00 -0.14 -0.14 0.00 0.06 13 6 -0.02 0.00 0.01 -0.01 -0.03 -0.03 -0.01 0.03 -0.03 14 1 0.06 -0.25 -0.13 -0.08 0.32 0.16 0.03 -0.13 -0.08 15 1 0.03 0.22 -0.19 0.00 0.04 -0.05 -0.04 -0.30 0.26 16 1 0.18 0.04 0.22 0.19 0.03 0.23 0.16 0.04 0.19 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 -- 3157.1001 3157.1183 3157.1311 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4820 6.4821 6.4822 IR Inten -- 0.0002 0.0001 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 0.03 -0.04 -0.02 0.03 0.04 -0.03 2 1 -0.04 0.17 0.09 -0.08 0.38 0.20 0.03 -0.10 -0.06 3 1 -0.20 -0.01 0.07 -0.26 -0.01 0.09 -0.32 0.00 0.12 4 1 0.00 -0.01 0.01 0.02 0.12 -0.11 -0.04 -0.35 0.30 5 6 0.02 -0.02 -0.02 -0.01 0.03 0.03 -0.05 -0.01 -0.02 6 1 0.03 0.00 0.03 -0.11 -0.02 -0.12 0.30 0.06 0.37 7 1 -0.25 -0.01 0.09 0.21 0.01 -0.07 0.33 0.01 -0.13 8 1 -0.06 0.26 0.14 0.07 -0.33 -0.17 -0.03 0.11 0.05 9 6 -0.05 -0.02 0.02 -0.02 0.02 -0.05 0.01 -0.01 0.01 10 1 0.12 0.02 0.15 0.28 0.06 0.33 -0.08 -0.02 -0.10 11 1 0.02 0.22 -0.19 -0.04 -0.29 0.25 0.01 0.08 -0.07 12 1 0.45 0.00 -0.17 0.05 0.00 -0.03 -0.02 0.00 0.01 13 6 0.01 0.06 0.02 0.01 -0.01 0.03 0.02 -0.02 0.04 14 1 0.11 -0.44 -0.23 0.02 -0.06 -0.02 0.00 -0.01 0.01 15 1 -0.03 -0.20 0.19 0.03 0.17 -0.14 0.04 0.26 -0.23 16 1 -0.15 -0.02 -0.17 -0.19 -0.04 -0.22 -0.23 -0.05 -0.26 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3159.0231 3159.0348 3159.0522 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4946 6.4947 6.4947 IR Inten -- 3.7151 3.7181 3.7162 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.04 0.02 -0.03 -0.01 0.00 -0.05 0.01 2 1 0.03 -0.16 -0.08 -0.06 0.26 0.14 -0.07 0.31 0.17 3 1 0.45 0.01 -0.16 -0.14 -0.01 0.05 0.02 -0.01 0.00 4 1 0.02 0.22 -0.19 0.02 0.10 -0.09 0.04 0.29 -0.26 5 6 -0.05 0.01 0.01 -0.01 -0.04 -0.04 0.03 -0.01 0.00 6 1 0.14 0.03 0.18 0.27 0.05 0.32 -0.07 -0.02 -0.09 7 1 0.42 0.01 -0.16 -0.01 -0.01 0.00 -0.21 -0.01 0.08 8 1 0.03 -0.18 -0.10 -0.09 0.38 0.19 -0.02 0.11 0.05 9 6 -0.05 -0.02 0.02 -0.02 0.01 -0.02 0.01 -0.02 0.04 10 1 0.11 0.02 0.15 0.18 0.04 0.22 -0.23 -0.05 -0.27 11 1 0.02 0.21 -0.18 -0.02 -0.11 0.09 0.04 0.29 -0.25 12 1 0.44 0.00 -0.17 0.12 0.00 -0.05 0.02 0.00 0.00 13 6 0.00 -0.01 0.00 -0.02 -0.03 -0.04 0.01 -0.04 0.03 14 1 -0.01 0.03 0.02 -0.09 0.37 0.19 -0.05 0.21 0.12 15 1 0.01 0.06 -0.05 0.00 -0.01 -0.01 0.05 0.37 -0.32 16 1 -0.01 0.00 -0.01 0.28 0.05 0.32 -0.16 -0.04 -0.18 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 -- 545.56506 545.57447 545.58888 X 1.00000 -0.00021 -0.00278 Y 0.00026 0.99983 0.01859 Z 0.00278 -0.01859 0.99982 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 0.15876 0.15875 Rotational constants (GHZ): 3.30802 3.30796 3.30788 Zero-point vibrational energy 400894.3 (Joules/Mol) 95.81605 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 225.90 276.91 277.13 277.30 318.41 (Kelvin) 318.60 387.22 387.40 387.72 883.29 1085.31 1085.60 1085.63 1182.34 1182.79 1182.86 1398.38 1398.52 1457.37 1457.39 1457.48 1957.43 1957.53 1957.60 1997.19 2091.45 2091.56 2091.72 2102.37 2102.39 2130.44 2130.51 2130.62 4407.38 4407.39 4407.41 4410.40 4541.68 4541.69 4542.36 4542.38 4542.40 4545.12 4545.14 4545.17 Zero-point correction= 0.152693 (Hartree/Particle) Thermal correction to Energy= 0.161223 Thermal correction to Enthalpy= 0.162168 Thermal correction to Gibbs Free Energy= 0.121152 Sum of electronic and zero-point Energies= -500.674318 Sum of electronic and thermal Energies= -500.665788 Sum of electronic and thermal Enthalpies= -500.664844 Sum of electronic and thermal Free Energies= -500.705859 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.169 30.305 86.325 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.588 Vibrational 99.392 24.343 20.299 Vibration 1 0.621 1.895 2.586 Vibration 2 0.634 1.850 2.204 Vibration 3 0.635 1.850 2.203 Vibration 4 0.635 1.850 2.201 Vibration 5 0.648 1.809 1.948 Vibration 6 0.648 1.808 1.947 Vibration 7 0.674 1.730 1.602 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 0.188041D-55 -55.725747 -128.313274 Total V=0 0.321973D+15 14.507819 33.405487 Vib (Bot) 0.381612D-68 -68.418378 -157.539137 Vib (Bot) 1 0.128877D+01 0.110176 0.253689 Vib (Bot) 2 0.103894D+01 0.016592 0.038204 Vib (Bot) 3 0.103807D+01 0.016225 0.037360 Vib (Bot) 4 0.103738D+01 0.015940 0.036703 Vib (Bot) 5 0.893317D+00 -0.048994 -0.112814 Vib (Bot) 6 0.892722D+00 -0.049284 -0.113480 Vib (Bot) 7 0.718411D+00 -0.143627 -0.330714 Vib (Bot) 8 0.718020D+00 -0.143863 -0.331257 Vib (Bot) 9 0.717364D+00 -0.144261 -0.332172 Vib (Bot) 10 0.239736D+00 -0.620266 -1.428216 Vib (V=0) 0.653413D+02 1.815188 4.179624 Vib (V=0) 1 0.188236D+01 0.274704 0.632528 Vib (V=0) 2 0.165300D+01 0.218272 0.502590 Vib (V=0) 3 0.165221D+01 0.218065 0.502112 Vib (V=0) 4 0.165159D+01 0.217903 0.501740 Vib (V=0) 5 0.152373D+01 0.182907 0.421159 Vib (V=0) 6 0.152321D+01 0.182759 0.420818 Vib (V=0) 7 0.137528D+01 0.138391 0.318657 Vib (V=0) 8 0.137496D+01 0.138290 0.318424 Vib (V=0) 9 0.137442D+01 0.138120 0.318032 Vib (V=0) 10 0.105450D+01 0.023048 0.053069 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144255D+06 5.159129 11.879335 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033864 -0.000039028 -0.000046529 2 1 -0.000027606 -0.000006008 -0.000011073 3 1 0.000002143 -0.000030898 -0.000003675 4 1 0.000002505 0.000006427 -0.000035617 5 6 -0.000025063 -0.000033438 0.000070835 6 1 0.000003199 0.000008552 0.000027523 7 1 0.000004016 -0.000029317 0.000011886 8 1 -0.000031992 -0.000006614 0.000013173 9 6 0.000058149 -0.000000532 -0.000005654 10 1 0.000023861 0.000009723 0.000018823 11 1 0.000019732 0.000009900 -0.000019846 12 1 0.000021427 -0.000023747 -0.000001946 13 6 -0.000022701 0.000059205 -0.000002395 14 1 -0.000029443 0.000012316 -0.000000062 15 1 0.000003279 0.000025644 -0.000020104 16 1 0.000005475 0.000023595 0.000021625 17 15 0.000026884 0.000014219 -0.000016965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070835 RMS 0.000025295 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000146053 RMS 0.000032144 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 --- 0.00117 0.00171 0.00172 0.00172 0.02967 Eigenvalues --- 0.02971 0.02976 0.03894 0.03894 0.03894 Eigenvalues --- 0.03954 0.03956 0.04407 0.04407 0.04408 Eigenvalues --- 0.07243 0.07249 0.11488 0.11489 0.11490 Eigenvalues --- 0.11699 0.11702 0.11703 0.11732 0.14099 Eigenvalues --- 0.14101 0.14101 0.15768 0.15768 0.22338 Eigenvalues --- 0.22345 0.22348 0.23039 0.34494 0.34494 Eigenvalues --- 0.34497 0.34498 0.34498 0.34579 0.34579 Eigenvalues --- 0.34579 0.34964 0.34965 0.34965 0.34993 Angle between quadratic step and forces= 67.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049826 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06610 -0.00003 0.00000 -0.00007 -0.00007 2.06603 R2 2.06611 -0.00003 0.00000 -0.00008 -0.00008 2.06603 R3 2.06611 -0.00004 0.00000 -0.00010 -0.00010 2.06601 R4 3.43306 -0.00013 0.00000 -0.00060 -0.00060 3.43247 R5 2.06610 -0.00003 0.00000 -0.00007 -0.00007 2.06603 R6 2.06610 -0.00003 0.00000 -0.00008 -0.00008 2.06602 R7 2.06610 -0.00003 0.00000 -0.00009 -0.00009 2.06601 R8 3.43306 -0.00015 0.00000 -0.00068 -0.00068 3.43238 R9 2.06610 -0.00003 0.00000 -0.00008 -0.00008 2.06602 R10 2.06610 -0.00003 0.00000 -0.00007 -0.00007 2.06603 R11 2.06611 -0.00003 0.00000 -0.00008 -0.00008 2.06603 R12 3.43305 -0.00012 0.00000 -0.00055 -0.00055 3.43251 R13 2.06610 -0.00003 0.00000 -0.00008 -0.00008 2.06602 R14 2.06610 -0.00003 0.00000 -0.00008 -0.00008 2.06603 R15 2.06611 -0.00003 0.00000 -0.00009 -0.00009 2.06602 R16 3.43304 -0.00013 0.00000 -0.00058 -0.00058 3.43246 A1 1.90256 0.00001 0.00000 0.00002 0.00002 1.90258 A2 1.90257 0.00001 0.00000 0.00004 0.00004 1.90261 A3 1.91865 -0.00002 0.00000 -0.00004 -0.00004 1.91861 A4 1.90258 0.00001 0.00000 0.00001 0.00001 1.90258 A5 1.91861 -0.00001 0.00000 0.00006 0.00006 1.91866 A6 1.91863 -0.00001 0.00000 -0.00008 -0.00008 1.91855 A7 1.90260 0.00001 0.00000 -0.00001 -0.00001 1.90260 A8 1.90258 0.00001 0.00000 0.00002 0.00002 1.90261 A9 1.91863 -0.00001 0.00000 -0.00002 -0.00002 1.91861 A10 1.90257 0.00001 0.00000 0.00004 0.00004 1.90261 A11 1.91859 -0.00001 0.00000 -0.00004 -0.00004 1.91855 A12 1.91863 -0.00001 0.00000 0.00000 0.00000 1.91862 A13 1.90258 0.00001 0.00000 0.00003 0.00003 1.90261 A14 1.90256 0.00001 0.00000 0.00004 0.00004 1.90260 A15 1.91867 -0.00001 0.00000 -0.00005 -0.00005 1.91862 A16 1.90256 0.00001 0.00000 0.00003 0.00003 1.90259 A17 1.91862 -0.00001 0.00000 -0.00002 -0.00002 1.91860 A18 1.91861 -0.00001 0.00000 -0.00002 -0.00002 1.91859 A19 1.90256 0.00001 0.00000 0.00002 0.00002 1.90258 A20 1.90258 0.00001 0.00000 0.00004 0.00004 1.90262 A21 1.91865 -0.00001 0.00000 0.00001 0.00001 1.91866 A22 1.90255 0.00001 0.00000 0.00002 0.00002 1.90258 A23 1.91866 -0.00002 0.00000 -0.00012 -0.00012 1.91854 A24 1.91860 -0.00001 0.00000 0.00002 0.00002 1.91862 A25 1.91059 0.00000 0.00000 0.00010 0.00010 1.91069 A26 1.91060 0.00000 0.00000 -0.00002 -0.00002 1.91058 A27 1.91069 0.00000 0.00000 -0.00008 -0.00008 1.91060 A28 1.91064 0.00000 0.00000 -0.00005 -0.00005 1.91059 A29 1.91064 0.00000 0.00000 0.00012 0.00012 1.91075 A30 1.91065 0.00000 0.00000 -0.00007 -0.00007 1.91058 D1 -1.04719 0.00000 0.00000 0.00048 0.00048 -1.04671 D2 -3.14155 0.00000 0.00000 0.00049 0.00049 -3.14106 D3 1.04721 0.00000 0.00000 0.00064 0.00064 1.04785 D4 1.04719 0.00000 0.00000 0.00052 0.00052 1.04771 D5 -1.04716 0.00000 0.00000 0.00052 0.00052 -1.04664 D6 -3.14159 0.00000 0.00000 0.00067 0.00067 -3.14092 D7 3.14158 0.00000 0.00000 0.00051 0.00051 -3.14109 D8 1.04723 0.00000 0.00000 0.00052 0.00052 1.04775 D9 -1.04720 0.00000 0.00000 0.00067 0.00067 -1.04653 D10 3.14152 0.00000 0.00000 0.00060 0.00060 -3.14107 D11 -1.04734 0.00000 0.00000 0.00061 0.00061 -1.04673 D12 1.04709 0.00000 0.00000 0.00056 0.00056 1.04765 D13 -1.04726 0.00000 0.00000 0.00055 0.00055 -1.04670 D14 1.04707 0.00000 0.00000 0.00057 0.00057 1.04764 D15 3.14150 0.00000 0.00000 0.00052 0.00052 -3.14117 D16 1.04711 0.00000 0.00000 0.00058 0.00058 1.04769 D17 3.14144 0.00000 0.00000 0.00059 0.00059 -3.14115 D18 -1.04732 0.00000 0.00000 0.00055 0.00055 -1.04677 D19 3.14155 0.00000 0.00000 0.00074 0.00074 -3.14089 D20 1.04724 0.00000 0.00000 0.00065 0.00065 1.04788 D21 -1.04718 0.00000 0.00000 0.00058 0.00058 -1.04660 D22 -1.04721 0.00000 0.00000 0.00072 0.00072 -1.04648 D23 -3.14153 0.00000 0.00000 0.00063 0.00063 -3.14089 D24 1.04724 0.00000 0.00000 0.00057 0.00057 1.04781 D25 1.04716 0.00000 0.00000 0.00073 0.00073 1.04789 D26 -1.04716 0.00000 0.00000 0.00064 0.00064 -1.04651 D27 -3.14157 0.00000 0.00000 0.00057 0.00057 -3.14100 D28 -1.04717 0.00000 0.00000 -0.00032 -0.00032 -1.04749 D29 1.04720 0.00000 0.00000 -0.00018 -0.00018 1.04703 D30 -3.14156 0.00000 0.00000 -0.00021 -0.00021 3.14141 D31 1.04725 0.00000 0.00000 -0.00037 -0.00037 1.04688 D32 -3.14157 0.00000 0.00000 -0.00022 -0.00022 3.14140 D33 -1.04715 0.00000 0.00000 -0.00025 -0.00025 -1.04740 D34 -3.14157 0.00000 0.00000 -0.00040 -0.00040 3.14122 D35 -1.04719 0.00000 0.00000 -0.00025 -0.00025 -1.04744 D36 1.04722 0.00000 0.00000 -0.00028 -0.00028 1.04694 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001509 0.001800 YES RMS Displacement 0.000498 0.001200 YES Predicted change in Energy=-1.890290D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8167 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8167 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8167 -DE/DX = -0.0001 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8167 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 109.0089 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0092 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9305 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0096 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.928 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9296 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0111 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0099 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9294 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0093 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9269 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9292 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0096 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0084 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9317 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0088 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9289 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9283 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0088 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0097 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9303 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0082 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.931 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9277 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4685 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4691 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4743 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4716 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4715 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4723 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -59.9998 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -179.9973 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 60.0007 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 59.9997 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -59.9979 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -179.9998 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -180.0006 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.0018 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -60.0001 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) -180.0041 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0081 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 59.9936 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -60.0033 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 59.9927 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -180.0056 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) 59.9951 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) -180.0088 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) -60.0071 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) -180.0022 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 60.0022 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -59.999 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0005 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -179.9961 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0027 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 59.998 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -59.9976 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -179.9988 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -59.9984 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 60.0003 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 180.0016 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 60.0028 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 180.0015 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -59.9972 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 180.0015 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -59.9998 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 60.0015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RB3LYP|6-31G(d,p)|C4H12P1(1+)|JO41 6|10-May-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LY P/6-31G(d,p) Freq||JOCD_PCH34_FREQ||1,1|C,-0.2922824796,1.2434194455,1 .4832992392|H,0.8010150859,1.2478333257,1.4908876234|H,-0.6526301235,2 .2756402874,1.4908099024|H,-0.6525892444,0.7338904166,2.3810422303|C,- 0.2922386784,1.2433795396,-1.4833070712|H,-0.6524500924,0.7337766824,- 2.3810422194|H,-0.6526475166,2.2755727278,-1.4908710285|H,0.8010616382 ,1.2478534582,-1.4908005685|C,-2.7145178598,0.3870036974,0.000017771|H ,-3.0872577199,-0.1269144742,-0.8901097501|H,-3.0871889734,-0.12688219 21,0.8901939246|H,-3.0871468992,1.4148814612,0.000008783|C,-0.29227675 73,-1.3258376971,-0.0000215345|H,0.80102245,-1.3346074151,-0.000003684 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EINSTEIN Job cpu time: 0 days 0 hours 4 minutes 3.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 12:21:49 2018.