Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88657/Gau-699.inp" -scrdir="/home/scan-user-1/run/88657/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 700. 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: ES64L-G09RevD.01 24-Apr-2013 27-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6613884.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(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=-5/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- [P(CH3)4]+ Optimization ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.63836 0.11477 0. H -1.99503 -0.39132 0.87267 H -1.99501 1.12358 0.00196 H -1.99503 -0.38793 -0.87463 C 0.41498 0.84071 1.2574 H 0.058 0.33653 2.13106 H 1.48498 0.84037 1.25759 H 0.05863 1.84963 1.25722 C 0.41496 -1.33718 0. H 0.05807 -1.84165 -0.87352 H 1.48496 -1.33719 -0.00026 H 0.05849 -1.8415 0.87378 C 0.41498 0.84071 -1.2574 H 0.05817 1.84946 -1.2575 H 1.48498 0.84087 -1.25731 H 0.05847 0.3362 -2.13106 P -0.09836 0.11475 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) 109.4712 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) 109.4713 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -60.1111 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 59.8889 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 179.8889 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 59.8889 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 179.8889 estimate D2E/DX2 ! ! D6 D(3,1,17,13) -60.1111 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 179.8889 estimate D2E/DX2 ! ! D8 D(4,1,17,9) -60.1111 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 59.8889 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9786 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.0214 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 179.9786 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9786 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 59.9786 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0214 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0214 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 179.9786 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 59.9786 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9855 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9854 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0145 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.9855 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0145 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9855 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0145 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.9855 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9855 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 59.9888 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.0112 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 179.9888 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 179.9888 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 59.9888 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0112 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.0112 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 179.9888 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.9888 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 -1.638361 0.114773 0.000000 2 1 0 -1.995033 -0.391319 0.872672 3 1 0 -1.995015 1.123581 0.001956 4 1 0 -1.995034 -0.387930 -0.874628 5 6 0 0.414982 0.840710 1.257405 6 1 0 0.058001 0.336529 2.131056 7 1 0 1.484981 0.840371 1.257593 8 1 0 0.058635 1.849629 1.257217 9 6 0 0.414955 -1.337178 0.000000 10 1 0 0.058073 -1.841650 -0.873523 11 1 0 1.484955 -1.337191 -0.000256 12 1 0 0.058491 -1.841503 0.873779 13 6 0 0.414982 0.840710 -1.257405 14 1 0 0.058166 1.849463 -1.257504 15 1 0 1.484982 0.840868 -1.257306 16 1 0 0.058470 0.336198 -2.131056 17 15 0 -0.098361 0.114754 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 2.514809 2.733878 2.732078 3.444313 0.000000 6 H 2.732804 2.515600 3.060619 3.711324 1.070000 7 H 3.444314 3.711567 3.710418 4.262112 1.070000 8 H 2.733151 3.063866 2.514021 3.710659 1.070000 9 C 2.514810 2.732078 3.444313 2.733878 2.514809 10 H 2.732860 3.060703 3.711365 2.515661 3.444314 11 H 3.444314 3.710390 4.262111 3.711596 2.733095 12 H 2.733096 2.513961 3.710618 3.063783 2.732860 13 C 2.514809 3.444313 2.733878 2.732078 2.514810 14 H 2.732886 3.711385 2.515689 3.060744 2.733069 15 H 3.444314 4.262111 3.711609 3.710377 2.732887 16 H 2.733069 3.710598 3.063742 2.513931 3.444315 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 2.733150 2.732804 3.444314 0.000000 10 H 3.711059 3.710925 4.262112 1.070000 0.000000 11 H 3.062683 2.514748 3.710990 1.070000 1.747303 12 H 2.514869 3.061802 3.710994 1.070000 1.747303 13 C 3.444314 2.733151 2.732805 2.514809 2.733095 14 H 3.710971 3.062643 2.514721 3.444314 3.711032 15 H 3.711015 2.514899 3.061844 2.733068 3.062558 16 H 4.262112 3.711074 3.710912 2.732887 2.514838 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 2.732859 3.444314 0.000000 14 H 3.710952 4.262112 1.070000 0.000000 15 H 2.514779 3.710999 1.070000 1.747303 0.000000 16 H 3.061927 3.710986 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 0.610358 1.413875 -0.004619 2 1 0 1.209741 1.540743 -0.881856 3 1 0 -0.174454 2.141167 -0.000629 4 1 0 1.219865 1.542082 0.865417 5 6 0 -0.879464 -0.183555 -1.250780 6 1 0 -0.281720 -0.055647 -2.128983 7 1 0 -1.303246 -1.166052 -1.247761 8 1 0 -1.664483 0.543499 -1.244644 9 6 0 1.129523 -1.046759 -0.008558 10 1 0 1.740729 -0.919061 0.860361 11 1 0 0.705445 -2.029126 -0.005093 12 1 0 1.727193 -0.919382 -0.886890 13 6 0 -0.860416 -0.183561 1.263958 14 1 0 -1.645098 0.543858 1.270002 15 1 0 -1.284653 -1.165861 1.267070 16 1 0 -0.249319 -0.056220 2.133006 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684125 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 300.4471191470 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=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) = -500.625350240 A.U. after 11 cycles NFock= 11 Conv=0.33D-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 -- -77.26878 -10.34924 -10.34924 -10.34924 -10.34923 Alpha occ. eigenvalues -- -6.76735 -4.92660 -4.92660 -4.92660 -1.09643 Alpha occ. eigenvalues -- -0.93470 -0.93470 -0.93469 -0.73056 -0.68490 Alpha occ. eigenvalues -- -0.68490 -0.68489 -0.63862 -0.63861 -0.58714 Alpha occ. eigenvalues -- -0.58714 -0.58714 -0.55762 -0.55761 -0.55761 Alpha virt. eigenvalues -- -0.11727 -0.07836 -0.07835 -0.07835 -0.04977 Alpha virt. eigenvalues -- -0.04975 -0.03225 -0.03225 -0.03225 0.03896 Alpha virt. eigenvalues -- 0.03896 0.03896 0.04891 0.04891 0.04891 Alpha virt. eigenvalues -- 0.14086 0.21230 0.21230 0.21230 0.27820 Alpha virt. eigenvalues -- 0.27821 0.34496 0.42844 0.42845 0.42845 Alpha virt. eigenvalues -- 0.49730 0.49730 0.49731 0.52831 0.52831 Alpha virt. eigenvalues -- 0.56858 0.63199 0.63200 0.63201 0.67140 Alpha virt. eigenvalues -- 0.67140 0.67140 0.69103 0.69104 0.69104 Alpha virt. eigenvalues -- 0.72937 0.79137 0.79137 0.79137 0.79609 Alpha virt. eigenvalues -- 0.79610 1.08407 1.08407 1.08408 1.15482 Alpha virt. eigenvalues -- 1.23949 1.23950 1.23954 1.25955 1.25955 Alpha virt. eigenvalues -- 1.25956 1.41669 1.41670 1.64622 1.64622 Alpha virt. eigenvalues -- 1.64623 1.83553 1.83553 1.83553 1.84303 Alpha virt. eigenvalues -- 1.89004 1.89005 1.89005 1.93952 1.93952 Alpha virt. eigenvalues -- 1.94379 1.94379 1.94379 1.99399 2.16299 Alpha virt. eigenvalues -- 2.16299 2.16300 2.19406 2.19407 2.19407 Alpha virt. eigenvalues -- 2.35145 2.35145 2.35145 2.35813 2.35813 Alpha virt. eigenvalues -- 2.50144 2.50144 2.50145 2.52015 2.68216 Alpha virt. eigenvalues -- 2.68216 2.69661 2.69662 2.69662 2.77095 Alpha virt. eigenvalues -- 2.77095 2.77095 3.00675 3.09278 3.09278 Alpha virt. eigenvalues -- 3.09278 3.24574 3.24574 3.24574 3.26424 Alpha virt. eigenvalues -- 3.26425 3.26425 3.36259 3.36259 3.45618 Alpha virt. eigenvalues -- 4.37817 4.37817 4.37819 4.39349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121836 0.380897 0.380899 0.380893 -0.075324 -0.007328 2 H 0.380897 0.474701 -0.010419 -0.010421 -0.007329 0.000899 3 H 0.380899 -0.010419 0.474692 -0.010419 -0.007340 -0.000404 4 H 0.380893 -0.010421 -0.010419 0.474699 0.005104 0.000108 5 C -0.075324 -0.007329 -0.007340 0.005104 5.121807 0.380897 6 H -0.007328 0.000899 -0.000404 0.000108 0.380897 0.474696 7 H 0.005104 0.000107 0.000109 -0.000137 0.380895 -0.010418 8 H -0.007343 -0.000398 0.000905 0.000108 0.380897 -0.010420 9 C -0.075322 -0.007339 0.005104 -0.007330 -0.075267 -0.007337 10 H -0.007332 -0.000404 0.000108 0.000899 0.005103 0.000108 11 H 0.005104 0.000109 -0.000137 0.000107 -0.007341 -0.000400 12 H -0.007341 0.000905 0.000108 -0.000399 -0.007337 0.000902 13 C -0.075326 0.005104 -0.007329 -0.007340 -0.075328 0.005104 14 H -0.007333 0.000108 0.000899 -0.000404 -0.007339 0.000108 15 H 0.005104 -0.000137 0.000107 0.000109 -0.007328 0.000108 16 H -0.007339 0.000108 -0.000398 0.000905 0.005105 -0.000137 17 P 0.422762 -0.024379 -0.024383 -0.024372 0.422746 -0.024387 7 8 9 10 11 12 1 C 0.005104 -0.007343 -0.075322 -0.007332 0.005104 -0.007341 2 H 0.000107 -0.000398 -0.007339 -0.000404 0.000109 0.000905 3 H 0.000109 0.000905 0.005104 0.000108 -0.000137 0.000108 4 H -0.000137 0.000108 -0.007330 0.000899 0.000107 -0.000399 5 C 0.380895 0.380897 -0.075267 0.005103 -0.007341 -0.007337 6 H -0.010418 -0.010420 -0.007337 0.000108 -0.000400 0.000902 7 H 0.474708 -0.010425 -0.007333 0.000108 0.000901 -0.000402 8 H -0.010425 0.474703 0.005104 -0.000137 0.000108 0.000108 9 C -0.007333 0.005104 5.121681 0.380887 0.380906 0.380906 10 H 0.000108 -0.000137 0.380887 0.474718 -0.010420 -0.010430 11 H 0.000901 0.000108 0.380906 -0.010420 0.474719 -0.010422 12 H -0.000402 0.000108 0.380906 -0.010430 -0.010422 0.474742 13 C -0.007337 -0.007336 -0.075274 -0.007342 -0.007332 0.005104 14 H -0.000401 0.000903 0.005103 0.000108 0.000108 -0.000137 15 H 0.000902 -0.000402 -0.007341 -0.000401 0.000901 0.000108 16 H 0.000108 0.000108 -0.007333 0.000902 -0.000402 0.000108 17 P -0.024383 -0.024363 0.422736 -0.024352 -0.024400 -0.024389 13 14 15 16 17 1 C -0.075326 -0.007333 0.005104 -0.007339 0.422762 2 H 0.005104 0.000108 -0.000137 0.000108 -0.024379 3 H -0.007329 0.000899 0.000107 -0.000398 -0.024383 4 H -0.007340 -0.000404 0.000109 0.000905 -0.024372 5 C -0.075328 -0.007339 -0.007328 0.005105 0.422746 6 H 0.005104 0.000108 0.000108 -0.000137 -0.024387 7 H -0.007337 -0.000401 0.000902 0.000108 -0.024383 8 H -0.007336 0.000903 -0.000402 0.000108 -0.024363 9 C -0.075274 0.005103 -0.007341 -0.007333 0.422736 10 H -0.007342 0.000108 -0.000401 0.000902 -0.024352 11 H -0.007332 0.000108 0.000901 -0.000402 -0.024400 12 H 0.005104 -0.000137 0.000108 0.000108 -0.024389 13 C 5.121846 0.380879 0.380893 0.380912 0.422749 14 H 0.380879 0.474675 -0.010422 -0.010419 -0.024337 15 H 0.380893 -0.010422 0.474703 -0.010418 -0.024384 16 H 0.380912 -0.010419 -0.010418 0.474703 -0.024412 17 P 0.422749 -0.024337 -0.024384 -0.024412 13.245787 Mulliken charges: 1 1 C -0.432614 2 H 0.197888 3 H 0.197897 4 H 0.197890 5 C -0.432621 6 H 0.197902 7 H 0.197893 8 H 0.197881 9 C -0.432551 10 H 0.197875 11 H 0.197889 12 H 0.197863 13 C -0.432648 14 H 0.197900 15 H 0.197898 16 H 0.197898 17 P 0.355759 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161061 5 C 0.161055 9 C 0.161077 13 C 0.161048 17 P 0.355759 Electronic spatial extent (au): = 472.0873 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0003 Z= 0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8598 YY= -31.8599 ZZ= -31.8598 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= -0.0001 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1474 YYY= -0.6968 ZZZ= -0.0219 XYY= -1.0027 XXY= 0.4546 XXZ= 0.0153 XZZ= 1.1494 YZZ= 0.2431 YYZ= 0.0070 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -192.1394 YYYY= -186.1324 ZZZZ= -186.6557 XXXY= -2.4838 XXXZ= 0.0761 YYYX= 1.1572 YYYZ= -0.0123 ZZZX= -0.0400 ZZZY= -0.0225 XXYY= -60.8346 XXZZ= -60.3108 YYZZ= -66.3169 XXYZ= 0.0347 YYXZ= -0.0363 ZZXY= 1.3269 N-N= 3.004471191470D+02 E-N=-1.770961495730D+03 KE= 5.008178108263D+02 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 -0.194278304 -0.000075433 -0.000006492 2 1 -0.014671164 -0.006446437 0.011239018 3 1 -0.014652476 0.012998850 0.000018577 4 1 -0.014674183 -0.006418341 -0.011247474 5 6 0.064775977 0.091644864 0.158627853 6 1 -0.001239449 -0.001772753 0.019490250 7 1 0.017135757 0.004751263 0.008235284 8 1 -0.001272218 0.017684548 0.008239972 9 6 0.064715790 -0.183365049 -0.000015085 10 1 -0.001216115 -0.015888378 -0.011248258 11 1 0.017117405 -0.009501559 -0.000006452 12 1 -0.001221345 -0.015877870 0.011247183 13 6 0.064775663 0.091643043 -0.158597555 14 1 -0.001268284 0.017702132 -0.008267461 15 1 0.017137919 0.004760209 -0.008236338 16 1 -0.001241640 -0.001769693 -0.019493167 17 15 0.000076668 -0.000069399 0.000020146 ------------------------------------------------------------------- Cartesian Forces: Max 0.194278304 RMS 0.055245732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.238309200 RMS 0.053286935 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=-2.60684382D-01 EMin= 4.60355369D-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)= 0.07363935 RMS(Int)= 0.00007467 Iteration 2 RMS(Cart)= 0.00005989 RMS(Int)= 0.00004426 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01711 0.00000 0.01490 0.01490 2.03690 R2 2.02201 0.01714 0.00000 0.01492 0.01492 2.03693 R3 2.02201 0.01710 0.00000 0.01489 0.01489 2.03690 R4 2.91018 0.23828 0.00000 0.14451 0.14451 3.05469 R5 2.02201 0.01716 0.00000 0.01495 0.01495 2.03695 R6 2.02201 0.01713 0.00000 0.01492 0.01492 2.03693 R7 2.02201 0.01710 0.00000 0.01489 0.01489 2.03690 R8 2.91018 0.23829 0.00000 0.14453 0.14453 3.05470 R9 2.02201 0.01708 0.00000 0.01487 0.01487 2.03688 R10 2.02201 0.01712 0.00000 0.01491 0.01491 2.03692 R11 2.02201 0.01707 0.00000 0.01487 0.01487 2.03688 R12 2.91018 0.23825 0.00000 0.14450 0.14450 3.05468 R13 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R14 2.02201 0.01714 0.00000 0.01492 0.01492 2.03693 R15 2.02201 0.01716 0.00000 0.01495 0.01495 2.03695 R16 2.91018 0.23831 0.00000 0.14453 0.14453 3.05471 A1 1.91063 -0.00962 0.00000 -0.01261 -0.01269 1.89795 A2 1.91063 -0.00959 0.00000 -0.01256 -0.01264 1.89799 A3 1.91063 0.00963 0.00000 0.01262 0.01254 1.92317 A4 1.91063 -0.00962 0.00000 -0.01261 -0.01269 1.89795 A5 1.91063 0.00956 0.00000 0.01252 0.01244 1.92307 A6 1.91063 0.00964 0.00000 0.01263 0.01255 1.92318 A7 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89797 A8 1.91063 -0.00960 0.00000 -0.01259 -0.01267 1.89797 A9 1.91063 0.00958 0.00000 0.01255 0.01247 1.92310 A10 1.91063 -0.00958 0.00000 -0.01255 -0.01264 1.89800 A11 1.91063 0.00963 0.00000 0.01263 0.01254 1.92317 A12 1.91063 0.00958 0.00000 0.01255 0.01247 1.92310 A13 1.91063 -0.00958 0.00000 -0.01255 -0.01263 1.89800 A14 1.91063 -0.00949 0.00000 -0.01244 -0.01252 1.89812 A15 1.91063 0.00952 0.00000 0.01247 0.01239 1.92302 A16 1.91063 -0.00957 0.00000 -0.01254 -0.01262 1.89801 A17 1.91063 0.00963 0.00000 0.01262 0.01254 1.92317 A18 1.91063 0.00950 0.00000 0.01244 0.01236 1.92299 A19 1.91063 -0.00960 0.00000 -0.01258 -0.01266 1.89797 A20 1.91063 -0.00962 0.00000 -0.01261 -0.01269 1.89794 A21 1.91063 0.00962 0.00000 0.01261 0.01252 1.92316 A22 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A23 1.91063 0.00963 0.00000 0.01262 0.01254 1.92317 A24 1.91063 0.00957 0.00000 0.01254 0.01246 1.92309 A25 1.91063 -0.00004 0.00000 -0.00006 -0.00006 1.91057 A26 1.91063 0.00003 0.00000 0.00004 0.00004 1.91067 A27 1.91063 -0.00003 0.00000 -0.00005 -0.00005 1.91058 A28 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A29 1.91063 0.00005 0.00000 0.00007 0.00007 1.91071 A30 1.91063 -0.00001 0.00000 -0.00001 -0.00001 1.91063 D1 -1.04914 0.00004 0.00000 0.00006 0.00006 -1.04908 D2 1.04526 0.00003 0.00000 0.00005 0.00006 1.04531 D3 3.13965 0.00002 0.00000 0.00004 0.00004 3.13969 D4 1.04526 0.00001 0.00000 0.00002 0.00002 1.04528 D5 3.13965 0.00001 0.00000 0.00001 0.00001 3.13967 D6 -1.04914 -0.00001 0.00000 0.00000 0.00000 -1.04914 D7 3.13965 -0.00001 0.00000 -0.00002 -0.00002 3.13964 D8 -1.04914 -0.00001 0.00000 -0.00002 -0.00002 -1.04916 D9 1.04526 -0.00003 0.00000 -0.00004 -0.00004 1.04522 D10 1.04682 0.00002 0.00000 0.00004 0.00004 1.04686 D11 -1.04757 0.00001 0.00000 0.00003 0.00003 -1.04755 D12 3.14122 -0.00001 0.00000 -0.00002 -0.00002 3.14120 D13 3.14122 0.00003 0.00000 0.00004 0.00004 3.14126 D14 1.04682 0.00001 0.00000 0.00003 0.00003 1.04685 D15 -1.04757 -0.00001 0.00000 -0.00001 -0.00001 -1.04759 D16 -1.04757 0.00005 0.00000 0.00008 0.00008 -1.04749 D17 3.14122 0.00004 0.00000 0.00007 0.00007 3.14129 D18 1.04682 0.00001 0.00000 0.00003 0.00003 1.04685 D19 1.04694 0.00001 0.00000 0.00002 0.00002 1.04696 D20 3.14134 -0.00002 0.00000 -0.00003 -0.00003 3.14131 D21 -1.04745 0.00004 0.00000 0.00006 0.00006 -1.04739 D22 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D23 -1.04745 -0.00003 0.00000 -0.00004 -0.00004 -1.04750 D24 1.04694 0.00003 0.00000 0.00005 0.00005 1.04699 D25 -1.04745 0.00000 0.00000 -0.00001 -0.00001 -1.04746 D26 1.04694 -0.00004 0.00000 -0.00006 -0.00006 1.04689 D27 3.14134 0.00002 0.00000 0.00003 0.00003 3.14137 D28 1.04700 -0.00005 0.00000 -0.00008 -0.00008 1.04692 D29 -1.04739 -0.00001 0.00000 -0.00002 -0.00002 -1.04741 D30 3.14140 -0.00004 0.00000 -0.00007 -0.00007 3.14133 D31 3.14140 -0.00002 0.00000 -0.00003 -0.00003 3.14136 D32 1.04700 0.00002 0.00000 0.00003 0.00003 1.04703 D33 -1.04739 -0.00001 0.00000 -0.00002 -0.00002 -1.04741 D34 -1.04739 -0.00003 0.00000 -0.00004 -0.00004 -1.04743 D35 3.14140 0.00002 0.00000 0.00002 0.00002 3.14142 D36 1.04700 -0.00001 0.00000 -0.00003 -0.00003 1.04697 Item Value Threshold Converged? Maximum Force 0.238309 0.000450 NO RMS Force 0.053287 0.000300 NO Maximum Displacement 0.173469 0.001800 NO RMS Displacement 0.073646 0.001200 NO Predicted change in Energy=-1.158241D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714790 0.114793 0.000010 2 1 0 -2.086812 -0.392676 0.875172 3 1 0 -2.086664 1.126508 0.001967 4 1 0 -2.086830 -0.389291 -0.877096 5 6 0 0.440448 0.876724 1.319891 6 1 0 0.087182 0.377778 2.207665 7 1 0 1.518259 0.883183 1.331822 8 1 0 0.087767 1.895208 1.331377 9 6 0 0.440505 -1.409290 -0.000010 10 1 0 0.087336 -1.928553 -0.876047 11 1 0 1.518309 -1.422804 -0.000266 12 1 0 0.087742 -1.928397 0.876283 13 6 0 0.440460 0.876726 -1.319883 14 1 0 0.087342 1.895062 -1.331706 15 1 0 1.518272 0.883670 -1.331524 16 1 0 0.087661 0.377447 -2.207657 17 15 0 -0.098317 0.114728 0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077883 0.000000 3 H 1.077897 1.752258 0.000000 4 H 1.077881 1.752271 1.752256 0.000000 5 C 2.639636 2.862900 2.861051 3.580039 0.000000 6 H 2.861819 2.663717 3.186112 3.851036 1.077909 7 H 3.580049 3.851348 3.850090 4.415333 1.077896 8 H 2.862102 3.189252 2.662025 3.850345 1.077880 9 C 2.639721 2.861255 3.580065 2.863057 2.639697 10 H 2.861887 3.186315 3.851050 2.663893 3.580001 11 H 3.580103 3.850254 4.415295 3.851494 2.862241 12 H 2.862097 2.662166 3.850314 3.189349 2.861799 13 C 2.639652 3.580049 2.862872 2.861128 2.639773 14 H 2.861906 3.851104 2.663768 3.186214 2.862283 15 H 3.580063 4.415337 3.851330 3.850155 2.862124 16 H 2.862099 3.850358 3.189236 2.662084 3.580130 17 P 1.616474 2.231030 2.230971 2.231036 1.616480 6 7 8 9 10 6 H 0.000000 7 H 1.752289 0.000000 8 H 1.752277 1.752285 0.000000 9 C 2.862216 2.861951 3.580045 0.000000 10 H 3.850772 3.850725 4.415186 1.077870 0.000000 11 H 3.188288 2.663087 3.850834 1.077890 1.752273 12 H 2.662897 3.187299 3.850592 1.077869 1.752330 13 C 3.580133 2.862381 2.861970 2.639685 2.862041 14 H 3.850883 3.188386 2.663083 3.580067 3.850669 15 H 3.850949 2.663346 3.187569 2.862199 3.188046 16 H 4.415323 3.851011 3.850760 2.861929 2.662860 17 P 2.231003 2.231048 2.230983 1.616466 2.230904 11 12 13 14 15 11 H 0.000000 12 H 1.752280 0.000000 13 C 2.861990 3.579982 0.000000 14 H 3.850796 4.415207 1.077886 0.000000 15 H 2.663094 3.850785 1.077897 1.752277 0.000000 16 H 3.187512 3.850663 1.077910 1.752268 1.752290 17 P 2.231028 2.230884 1.616484 2.231033 2.231053 16 17 16 H 0.000000 17 P 2.231003 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238862 1.201711 -1.054391 2 1 0 -1.112086 1.002397 -1.654047 3 1 0 -0.383408 2.132704 -0.530729 4 1 0 0.613987 1.299729 -1.706211 5 6 0 -1.286796 -0.129624 0.969729 6 1 0 -2.170413 -0.339488 0.389155 7 1 0 -1.139850 -0.928704 1.678063 8 1 0 -1.438480 0.789878 1.511333 9 6 0 0.211695 -1.387064 -0.802662 10 1 0 1.067595 -1.313079 -1.453634 11 1 0 0.372377 -2.197015 -0.109837 12 1 0 -0.658788 -1.608419 -1.398533 13 6 0 1.313962 0.314976 0.887310 14 1 0 1.185191 1.238632 1.427789 15 1 0 1.484090 -0.479822 1.595276 16 1 0 2.179749 0.403598 0.251346 17 15 0 0.000003 -0.000027 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0841289 4.0840314 4.0838264 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 288.4799427732 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.697052 0.168358 -0.695453 0.046024 Ang= 91.62 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) = -500.737359774 A.U. after 11 cycles NFock= 11 Conv=0.32D-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 -0.111790622 0.000058334 -0.000011804 2 1 -0.008873804 -0.004530817 0.007768556 3 1 -0.008878693 0.008946942 0.000013934 4 1 -0.008817230 -0.004504652 -0.007769593 5 6 0.037334339 0.052663219 0.091272205 6 1 -0.001272033 -0.001794650 0.012425566 7 1 0.011420104 0.002693643 0.004682916 8 1 -0.001263634 0.011698661 0.004634434 9 6 0.037233736 -0.105375382 0.000021057 10 1 -0.001270692 -0.009860876 -0.007788939 11 1 0.011441364 -0.005376325 -0.000017301 12 1 -0.001269859 -0.009896521 0.007773495 13 6 0.037253394 0.052608675 -0.091204988 14 1 -0.001268065 0.011692992 -0.004652082 15 1 0.011437285 0.002699476 -0.004712854 16 1 -0.001290914 -0.001784593 -0.012437495 17 15 -0.000124676 0.000061871 0.000002894 ------------------------------------------------------------------- Cartesian Forces: Max 0.111790622 RMS 0.031892596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.138446986 RMS 0.031014390 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)= 0.10799645 RMS(Int)= 0.01971292 Iteration 2 RMS(Cart)= 0.03939698 RMS(Int)= 0.00024789 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00024789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03690 0.01150 0.02980 0.00000 0.02980 2.06670 R2 2.03693 0.01146 0.02985 0.00000 0.02985 2.06678 R3 2.03690 0.01148 0.02979 0.00000 0.02979 2.06669 R4 3.05469 0.13836 0.28903 0.00000 0.28903 3.34372 R5 2.03695 0.01148 0.02989 0.00000 0.02989 2.06685 R6 2.03693 0.01148 0.02984 0.00000 0.02984 2.06677 R7 2.03690 0.01152 0.02978 0.00000 0.02978 2.06668 R8 3.05470 0.13845 0.28905 0.00000 0.28905 3.34375 R9 2.03688 0.01150 0.02974 0.00000 0.02974 2.06662 R10 2.03692 0.01151 0.02982 0.00000 0.02982 2.06673 R11 2.03688 0.01150 0.02974 0.00000 0.02974 2.06662 R12 3.05468 0.13842 0.28900 0.00000 0.28900 3.34368 R13 2.03691 0.01151 0.02981 0.00000 0.02981 2.06672 R14 2.03693 0.01151 0.02985 0.00000 0.02985 2.06678 R15 2.03695 0.01149 0.02990 0.00000 0.02990 2.06685 R16 3.05471 0.13839 0.28907 0.00000 0.28907 3.34378 A1 1.89795 -0.00532 -0.02537 0.00000 -0.02581 1.87213 A2 1.89799 -0.00531 -0.02529 0.00000 -0.02574 1.87225 A3 1.92317 0.00519 0.02507 0.00000 0.02459 1.94776 A4 1.89795 -0.00530 -0.02537 0.00000 -0.02581 1.87213 A5 1.92307 0.00524 0.02488 0.00000 0.02441 1.94748 A6 1.92318 0.00509 0.02509 0.00000 0.02462 1.94780 A7 1.89797 -0.00534 -0.02534 0.00000 -0.02578 1.87219 A8 1.89797 -0.00532 -0.02533 0.00000 -0.02577 1.87220 A9 1.92310 0.00519 0.02493 0.00000 0.02446 1.94756 A10 1.89800 -0.00534 -0.02527 0.00000 -0.02572 1.87228 A11 1.92317 0.00523 0.02508 0.00000 0.02461 1.94778 A12 1.92310 0.00517 0.02494 0.00000 0.02446 1.94757 A13 1.89800 -0.00533 -0.02527 0.00000 -0.02571 1.87229 A14 1.89812 -0.00534 -0.02503 0.00000 -0.02547 1.87265 A15 1.92302 0.00518 0.02477 0.00000 0.02430 1.94732 A16 1.89801 -0.00534 -0.02524 0.00000 -0.02568 1.87233 A17 1.92317 0.00519 0.02507 0.00000 0.02460 1.94777 A18 1.92299 0.00524 0.02472 0.00000 0.02425 1.94725 A19 1.89797 -0.00536 -0.02532 0.00000 -0.02576 1.87221 A20 1.89794 -0.00533 -0.02538 0.00000 -0.02582 1.87212 A21 1.92316 0.00518 0.02505 0.00000 0.02457 1.94773 A22 1.89796 -0.00536 -0.02534 0.00000 -0.02578 1.87218 A23 1.92317 0.00526 0.02508 0.00000 0.02460 1.94778 A24 1.92309 0.00519 0.02492 0.00000 0.02445 1.94754 A25 1.91057 0.00005 -0.00013 0.00000 -0.00013 1.91044 A26 1.91067 -0.00004 0.00008 0.00000 0.00008 1.91075 A27 1.91058 0.00000 -0.00010 0.00000 -0.00010 1.91048 A28 1.91064 0.00000 0.00002 0.00000 0.00002 1.91066 A29 1.91071 -0.00002 0.00015 0.00000 0.00015 1.91086 A30 1.91063 0.00000 -0.00002 0.00000 -0.00002 1.91061 D1 -1.04908 -0.00002 0.00012 0.00000 0.00012 -1.04896 D2 1.04531 -0.00001 0.00011 0.00000 0.00011 1.04543 D3 3.13969 -0.00003 0.00008 0.00000 0.00008 3.13977 D4 1.04528 0.00001 0.00003 0.00000 0.00003 1.04531 D5 3.13967 0.00002 0.00003 0.00000 0.00003 3.13969 D6 -1.04914 0.00001 -0.00001 0.00000 -0.00001 -1.04915 D7 3.13964 0.00001 -0.00004 0.00000 -0.00004 3.13960 D8 -1.04916 0.00003 -0.00004 0.00000 -0.00005 -1.04921 D9 1.04522 0.00001 -0.00008 0.00000 -0.00008 1.04514 D10 1.04686 -0.00002 0.00008 0.00000 0.00008 1.04694 D11 -1.04755 -0.00001 0.00005 0.00000 0.00005 -1.04750 D12 3.14120 0.00000 -0.00003 0.00000 -0.00003 3.14117 D13 3.14126 -0.00001 0.00008 0.00000 0.00008 3.14134 D14 1.04685 0.00000 0.00005 0.00000 0.00005 1.04690 D15 -1.04759 0.00000 -0.00003 0.00000 -0.00003 -1.04762 D16 -1.04749 -0.00002 0.00016 0.00000 0.00017 -1.04732 D17 3.14129 -0.00001 0.00014 0.00000 0.00014 3.14142 D18 1.04685 0.00000 0.00005 0.00000 0.00005 1.04691 D19 1.04696 -0.00001 0.00003 0.00000 0.00003 1.04699 D20 3.14131 0.00003 -0.00007 0.00000 -0.00007 3.14124 D21 -1.04739 0.00001 0.00012 0.00000 0.00012 -1.04728 D22 3.14134 -0.00003 0.00001 0.00000 0.00001 3.14135 D23 -1.04750 0.00001 -0.00009 0.00000 -0.00009 -1.04758 D24 1.04699 -0.00001 0.00009 0.00000 0.00009 1.04708 D25 -1.04746 -0.00001 -0.00002 0.00000 -0.00001 -1.04747 D26 1.04689 0.00003 -0.00011 0.00000 -0.00011 1.04678 D27 3.14137 0.00001 0.00007 0.00000 0.00007 3.14144 D28 1.04692 0.00004 -0.00016 0.00000 -0.00016 1.04676 D29 -1.04741 -0.00001 -0.00004 0.00000 -0.00004 -1.04745 D30 3.14133 -0.00001 -0.00014 0.00000 -0.00014 3.14119 D31 3.14136 0.00004 -0.00007 0.00000 -0.00007 3.14130 D32 1.04703 -0.00001 0.00006 0.00000 0.00006 1.04709 D33 -1.04741 0.00000 -0.00004 0.00000 -0.00004 -1.04746 D34 -1.04743 0.00005 -0.00008 0.00000 -0.00008 -1.04751 D35 3.14142 0.00000 0.00005 0.00000 0.00005 3.14147 D36 1.04697 0.00001 -0.00005 0.00000 -0.00005 1.04692 Item Value Threshold Converged? Maximum Force 0.138447 0.000450 NO RMS Force 0.031014 0.000300 NO Maximum Displacement 0.346716 0.001800 NO RMS Displacement 0.147214 0.001200 NO Predicted change in Energy=-4.721444D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.867640 0.114844 0.000031 2 1 0 -2.270253 -0.395127 0.879750 3 1 0 -2.269849 1.131892 0.001991 4 1 0 -2.270304 -0.391750 -0.881605 5 6 0 0.491372 0.948746 1.444872 6 1 0 0.145725 0.460546 2.360530 7 1 0 1.584300 0.968832 1.480348 8 1 0 0.146209 1.985902 1.479763 9 6 0 0.491618 -1.553515 -0.000032 10 1 0 0.146068 -2.102181 -0.880682 11 1 0 1.584533 -1.594098 -0.000290 12 1 0 0.146449 -2.102008 0.880870 13 6 0 0.491411 0.948752 -1.444848 14 1 0 0.145878 1.985791 -1.480179 15 1 0 1.584344 0.969299 -1.480028 16 1 0 0.146228 0.460215 -2.360504 17 15 0 -0.098218 0.114675 0.000011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093650 0.000000 3 H 1.093692 1.761319 0.000000 4 H 1.093644 1.761358 1.761314 0.000000 5 C 2.889272 3.122808 3.120863 3.851789 0.000000 6 H 3.121715 2.960040 3.442152 4.132196 1.093727 7 H 3.851820 4.132636 4.131172 4.721014 1.093688 8 H 3.121866 3.445083 2.958120 4.131443 1.093640 9 C 2.889554 3.121508 3.851898 3.123313 2.889474 10 H 3.121838 3.442639 4.132190 2.960478 3.851700 11 H 3.852011 4.131753 4.720942 4.133053 3.122427 12 H 3.121997 2.958698 4.131468 3.445576 3.121565 13 C 2.889325 3.851824 3.122729 3.121099 2.889720 14 H 3.121814 4.132278 2.960018 3.442227 3.122620 15 H 3.851865 4.721030 4.132508 4.131449 3.122508 16 H 3.122030 4.131613 3.445281 2.958481 3.852100 17 P 1.769421 2.398243 2.398064 2.398264 1.769439 6 7 8 9 10 6 H 0.000000 7 H 1.761412 0.000000 8 H 1.761381 1.761402 0.000000 9 C 3.122234 3.122133 3.851828 0.000000 10 H 4.131952 4.132081 4.720606 1.093610 0.000000 11 H 3.444591 2.959882 4.132280 1.093669 1.761369 12 H 2.959067 3.443377 4.131547 1.093606 1.761552 13 C 3.852109 3.122751 3.122209 2.889435 3.121817 14 H 4.132483 3.444993 2.959942 3.851890 4.131696 15 H 4.132595 2.960376 3.444137 3.122343 3.444102 16 H 4.721034 4.132660 4.132235 3.121895 2.959011 17 P 2.398163 2.398301 2.398103 1.769397 2.397863 11 12 13 14 15 11 H 0.000000 12 H 1.761391 0.000000 13 C 3.122139 3.851636 0.000000 14 H 4.132240 4.720662 1.093659 0.000000 15 H 2.959836 4.132106 1.093692 1.761375 0.000000 16 H 3.443768 4.131766 1.093730 1.761350 1.761415 17 P 2.398241 2.397803 1.769453 2.398254 2.398315 16 17 16 H 0.000000 17 P 2.398162 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270723 1.286118 -1.184554 2 1 0 -1.147505 1.083102 -1.805930 3 1 0 -0.433703 2.252464 -0.698986 4 1 0 0.584223 1.400758 -1.856851 5 6 0 -1.412242 -0.134310 1.057591 6 1 0 -2.317781 -0.370731 0.491604 7 1 0 -1.281889 -0.921733 1.805338 8 1 0 -1.600845 0.798009 1.597275 9 6 0 0.253527 -1.534892 -0.843105 10 1 0 1.120357 -1.489837 -1.508355 11 1 0 0.424952 -2.356135 -0.141475 12 1 0 -0.611862 -1.805415 -1.454572 13 6 0 1.429433 0.383087 0.970024 14 1 0 1.309838 1.328170 1.507245 15 1 0 1.629222 -0.391384 1.715974 16 1 0 2.324860 0.474012 0.348583 17 15 0 0.000011 -0.000087 0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4486824 3.4484435 3.4479134 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 267.4184559875 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.011222 0.002445 -0.005751 Ang= 1.47 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) = -500.822936876 A.U. after 11 cycles NFock= 11 Conv=0.53D-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 -0.025247387 0.000064004 -0.000010497 2 1 0.002154755 -0.000724808 0.001219911 3 1 0.002174608 0.001384337 0.000007898 4 1 0.002199063 -0.000725637 -0.001201470 5 6 0.008485687 0.011880417 0.020667580 6 1 -0.001358302 -0.001943256 -0.000990980 7 1 0.000566839 -0.001251164 -0.002162895 8 1 -0.001365235 0.000169047 -0.002177757 9 6 0.008403614 -0.023781584 0.000015803 10 1 -0.001401568 0.001770333 -0.001224826 11 1 0.000595552 0.002522639 -0.000000575 12 1 -0.001396413 0.001743610 0.001214887 13 6 0.008417664 0.011846664 -0.020628102 14 1 -0.001377783 0.000150903 0.002187784 15 1 0.000598647 -0.001240397 0.002132075 16 1 -0.001375191 -0.001940562 0.000997276 17 15 -0.000074550 0.000075454 -0.000046112 ------------------------------------------------------------------- Cartesian Forces: Max 0.025247387 RMS 0.007181332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018805713 RMS 0.004366354 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 0.08283 Eigenvalues --- 0.08283 0.08284 0.08284 0.08285 0.08285 Eigenvalues --- 0.08285 0.08286 0.08311 0.08312 0.08313 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 0.16257 0.16260 0.16448 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=-1.74953239D-03 EMin= 4.60355298D-02 Quartic linear search produced a step of 0.22296. Iteration 1 RMS(Cart)= 0.02490404 RMS(Int)= 0.00013966 Iteration 2 RMS(Cart)= 0.00013252 RMS(Int)= 0.00008719 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06670 0.00052 0.00664 -0.00184 0.00480 2.07150 R2 2.06678 0.00048 0.00665 -0.00195 0.00470 2.07148 R3 2.06669 0.00050 0.00664 -0.00191 0.00473 2.07142 R4 3.34372 0.01872 0.06444 0.00843 0.07288 3.41660 R5 2.06685 0.00047 0.00666 -0.00200 0.00466 2.07151 R6 2.06677 0.00047 0.00665 -0.00202 0.00464 2.07141 R7 2.06668 0.00052 0.00664 -0.00186 0.00478 2.07146 R8 3.34375 0.01881 0.06445 0.00857 0.07302 3.41677 R9 2.06662 0.00054 0.00663 -0.00180 0.00483 2.07145 R10 2.06673 0.00051 0.00665 -0.00191 0.00474 2.07148 R11 2.06662 0.00054 0.00663 -0.00179 0.00484 2.07145 R12 3.34368 0.01880 0.06443 0.00856 0.07299 3.41667 R13 2.06672 0.00051 0.00665 -0.00190 0.00474 2.07146 R14 2.06678 0.00051 0.00665 -0.00190 0.00476 2.07153 R15 2.06685 0.00046 0.00667 -0.00203 0.00464 2.07149 R16 3.34378 0.01875 0.06445 0.00848 0.07293 3.41671 A1 1.87213 0.00261 -0.00576 0.02124 0.01533 1.88746 A2 1.87225 0.00261 -0.00574 0.02112 0.01522 1.88748 A3 1.94776 -0.00241 0.00548 -0.01962 -0.01430 1.93346 A4 1.87213 0.00263 -0.00576 0.02137 0.01545 1.88759 A5 1.94748 -0.00241 0.00544 -0.01961 -0.01433 1.93315 A6 1.94780 -0.00249 0.00549 -0.02005 -0.01473 1.93306 A7 1.87219 0.00260 -0.00575 0.02112 0.01521 1.88740 A8 1.87220 0.00261 -0.00575 0.02122 0.01532 1.88752 A9 1.94756 -0.00243 0.00545 -0.01976 -0.01447 1.93309 A10 1.87228 0.00259 -0.00573 0.02111 0.01522 1.88750 A11 1.94778 -0.00240 0.00549 -0.01960 -0.01427 1.93351 A12 1.94757 -0.00242 0.00545 -0.01968 -0.01439 1.93318 A13 1.87229 0.00261 -0.00573 0.02124 0.01535 1.88764 A14 1.87265 0.00256 -0.00568 0.02091 0.01507 1.88772 A15 1.94732 -0.00240 0.00542 -0.01960 -0.01435 1.93298 A16 1.87233 0.00260 -0.00573 0.02118 0.01530 1.88763 A17 1.94777 -0.00247 0.00549 -0.02000 -0.01468 1.93310 A18 1.94725 -0.00236 0.00541 -0.01933 -0.01409 1.93316 A19 1.87221 0.00259 -0.00574 0.02111 0.01521 1.88742 A20 1.87212 0.00262 -0.00576 0.02125 0.01534 1.88746 A21 1.94773 -0.00245 0.00548 -0.01990 -0.01459 1.93314 A22 1.87218 0.00259 -0.00575 0.02110 0.01520 1.88738 A23 1.94778 -0.00236 0.00549 -0.01929 -0.01397 1.93381 A24 1.94754 -0.00244 0.00545 -0.01984 -0.01456 1.93298 A25 1.91044 0.00004 -0.00003 0.00023 0.00020 1.91064 A26 1.91075 -0.00004 0.00002 -0.00025 -0.00024 1.91051 A27 1.91048 0.00000 -0.00002 -0.00004 -0.00006 1.91042 A28 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A29 1.91086 -0.00002 0.00003 -0.00001 0.00002 1.91087 A30 1.91061 0.00002 0.00000 0.00008 0.00007 1.91068 D1 -1.04896 -0.00002 0.00003 -0.00006 -0.00003 -1.04899 D2 1.04543 -0.00001 0.00003 -0.00008 -0.00005 1.04537 D3 3.13977 -0.00002 0.00002 -0.00016 -0.00014 3.13963 D4 1.04531 0.00001 0.00001 0.00014 0.00014 1.04545 D5 3.13969 0.00001 0.00001 0.00012 0.00012 3.13982 D6 -1.04915 0.00001 0.00000 0.00004 0.00003 -1.04912 D7 3.13960 0.00001 -0.00001 0.00020 0.00019 3.13979 D8 -1.04921 0.00002 -0.00001 0.00019 0.00018 -1.04903 D9 1.04514 0.00001 -0.00002 0.00010 0.00008 1.04522 D10 1.04694 -0.00001 0.00002 -0.00002 0.00000 1.04694 D11 -1.04750 0.00001 0.00001 0.00015 0.00016 -1.04733 D12 3.14117 0.00000 -0.00001 0.00007 0.00006 3.14123 D13 3.14134 -0.00001 0.00002 -0.00006 -0.00005 3.14130 D14 1.04690 0.00001 0.00001 0.00011 0.00012 1.04702 D15 -1.04762 0.00000 -0.00001 0.00002 0.00002 -1.04760 D16 -1.04732 -0.00001 0.00004 -0.00006 -0.00003 -1.04735 D17 3.14142 0.00001 0.00003 0.00011 0.00014 3.14156 D18 1.04691 0.00000 0.00001 0.00003 0.00004 1.04694 D19 1.04699 -0.00001 0.00001 0.00000 0.00000 1.04700 D20 3.14124 0.00002 -0.00001 0.00012 0.00011 3.14135 D21 -1.04728 0.00001 0.00003 0.00015 0.00018 -1.04710 D22 3.14135 -0.00001 0.00000 -0.00005 -0.00005 3.14130 D23 -1.04758 0.00001 -0.00002 0.00007 0.00005 -1.04753 D24 1.04708 0.00000 0.00002 0.00010 0.00012 1.04721 D25 -1.04747 -0.00001 0.00000 0.00001 0.00001 -1.04746 D26 1.04678 0.00002 -0.00002 0.00013 0.00011 1.04689 D27 3.14144 0.00001 0.00002 0.00016 0.00018 -3.14156 D28 1.04676 0.00002 -0.00004 0.00010 0.00006 1.04682 D29 -1.04745 -0.00001 -0.00001 -0.00015 -0.00016 -1.04761 D30 3.14119 -0.00001 -0.00003 -0.00019 -0.00022 3.14097 D31 3.14130 0.00002 -0.00001 0.00015 0.00013 3.14143 D32 1.04709 -0.00001 0.00001 -0.00010 -0.00009 1.04700 D33 -1.04746 -0.00001 -0.00001 -0.00014 -0.00015 -1.04761 D34 -1.04751 0.00003 -0.00002 0.00023 0.00021 -1.04730 D35 3.14147 0.00000 0.00001 -0.00001 -0.00001 3.14146 D36 1.04692 0.00000 -0.00001 -0.00005 -0.00007 1.04685 Item Value Threshold Converged? Maximum Force 0.018806 0.000450 NO RMS Force 0.004366 0.000300 NO Maximum Displacement 0.072811 0.001800 NO RMS Displacement 0.024803 0.001200 NO Predicted change in Energy=-1.880705D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.906170 0.114818 -0.000062 2 1 0 -2.295141 -0.399267 0.886533 3 1 0 -2.294725 1.139823 0.001764 4 1 0 -2.294581 -0.396019 -0.888726 5 6 0 0.504423 0.967010 1.476465 6 1 0 0.150429 0.466900 2.385431 7 1 0 1.600277 0.979255 1.498408 8 1 0 0.150924 2.004397 1.497833 9 6 0 0.504256 -1.589919 0.000068 10 1 0 0.150331 -2.126918 -0.887595 11 1 0 1.600154 -1.614689 -0.000146 12 1 0 0.150681 -2.127004 0.887821 13 6 0 0.504272 0.966998 -1.476337 14 1 0 0.150193 2.004181 -1.497968 15 1 0 1.600182 0.979939 -1.498369 16 1 0 0.150549 0.466527 -2.385197 17 15 0 -0.098185 0.114784 0.000078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096190 0.000000 3 H 1.096181 1.775279 0.000000 4 H 1.096148 1.775262 1.775326 0.000000 5 C 2.952511 3.170535 3.168571 3.909783 0.000000 6 H 3.169248 2.996290 3.480441 4.176458 1.096194 7 H 3.909966 4.177200 4.175735 4.770713 1.096142 8 H 3.169517 3.483465 2.994480 4.175902 1.096171 9 C 2.952335 3.168611 3.909704 3.169991 2.952564 10 H 3.168957 3.480322 4.176225 2.995598 3.909802 11 H 3.909668 4.175736 4.770474 4.176564 3.169570 12 H 3.169343 2.994515 4.175795 3.483064 3.169315 13 C 2.952258 3.909801 3.170021 3.168071 2.952802 14 H 3.168918 4.176370 2.995652 3.479806 3.169930 15 H 3.909970 4.771112 4.176872 4.175416 3.170251 16 H 3.169016 4.175550 3.482855 2.993672 3.910006 17 P 1.807986 2.424184 2.423942 2.423850 1.808077 6 7 8 9 10 6 H 0.000000 7 H 1.775212 0.000000 8 H 1.775311 1.775258 0.000000 9 C 3.169488 3.169690 3.909892 0.000000 10 H 4.176193 4.176561 4.770538 1.096164 0.000000 11 H 3.482196 2.995698 4.176362 1.096177 1.775368 12 H 2.995191 3.481808 4.176193 1.096167 1.775416 13 C 3.910058 3.170250 3.169659 2.952558 3.169260 14 H 4.176604 3.483028 2.995800 3.909863 4.175948 15 H 4.177187 2.996776 3.482397 3.170258 3.482481 16 H 4.770628 4.176959 4.176478 3.169158 2.994790 17 P 2.423984 2.424267 2.424038 1.808023 2.423830 11 12 13 14 15 11 H 0.000000 12 H 1.775366 0.000000 13 C 3.169418 3.909874 0.000000 14 H 4.176372 4.770606 1.096170 0.000000 15 H 2.996126 4.177086 1.096209 1.775258 0.000000 16 H 3.481563 4.176008 1.096184 1.775263 1.775245 17 P 2.423929 2.423971 1.808044 2.423975 2.424518 16 17 16 H 0.000000 17 P 2.423867 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.386180 0.042602 -1.765638 2 1 0 -0.404695 -0.443559 -2.348558 3 1 0 0.483143 1.076280 -2.117378 4 1 0 1.329325 -0.477402 -1.969633 5 6 0 -1.557794 0.868490 0.297417 6 1 0 -2.377776 0.395941 -0.255726 7 1 0 -1.813066 0.855403 1.363340 8 1 0 -1.487215 1.914128 -0.023910 9 6 0 -0.154934 -1.718003 0.541686 10 1 0 0.779465 -2.264948 0.370439 11 1 0 -0.389143 -1.768552 1.611357 12 1 0 -0.954853 -2.227962 -0.007543 13 6 0 1.326563 0.806813 0.926478 14 1 0 1.439264 1.851362 0.613741 15 1 0 1.114244 0.793501 2.001846 16 1 0 2.282188 0.295930 0.760949 17 15 0 -0.000065 0.000031 0.000095 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3256264 3.3251817 3.3249192 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 263.1460818110 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.904201 0.381595 0.143069 0.127814 Ang= 50.57 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) = -500.826603113 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 -0.008410546 0.000015579 -0.000008578 2 1 0.002107548 0.000457314 -0.000777908 3 1 0.002140754 -0.000880654 0.000018235 4 1 0.002111566 0.000438207 0.000775964 5 6 0.002761999 0.003933062 0.006806914 6 1 -0.000260770 -0.000392656 -0.002248187 7 1 -0.001524676 -0.000898198 -0.001504750 8 1 -0.000321526 -0.001733351 -0.001442285 9 6 0.002835088 -0.007836685 0.000010950 10 1 -0.000290733 0.002106978 0.000783094 11 1 -0.001555198 0.001703731 0.000019030 12 1 -0.000285990 0.002132813 -0.000791428 13 6 0.002786930 0.003936895 -0.006839101 14 1 -0.000279633 -0.001747317 0.001469389 15 1 -0.001561016 -0.000868033 0.001485896 16 1 -0.000268322 -0.000379669 0.002228441 17 15 0.000014524 0.000011985 0.000014324 ------------------------------------------------------------------- Cartesian Forces: Max 0.008410546 RMS 0.002593261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002050678 RMS 0.001180559 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 4.9151D-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 0.08310 Eigenvalues --- 0.08312 0.08314 0.08392 0.08393 0.08394 Eigenvalues --- 0.08395 0.08395 0.08395 0.08395 0.08396 Eigenvalues --- 0.13968 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16258 0.16260 0.27873 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 0.38342 0.64821 0.64821 0.64821 RFO step: Lambda=-4.79424270D-04 EMin= 4.60353398D-02 Quartic linear search produced a step of 0.23259. Iteration 1 RMS(Cart)= 0.00546512 RMS(Int)= 0.00008723 Iteration 2 RMS(Cart)= 0.00007482 RMS(Int)= 0.00005440 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07150 -0.00159 0.00112 -0.00517 -0.00406 2.06744 R2 2.07148 -0.00158 0.00109 -0.00513 -0.00404 2.06744 R3 2.07142 -0.00158 0.00110 -0.00513 -0.00403 2.06739 R4 3.41660 0.00205 0.01695 -0.00076 0.01620 3.43279 R5 2.07151 -0.00160 0.00108 -0.00518 -0.00409 2.06741 R6 2.07141 -0.00157 0.00108 -0.00506 -0.00398 2.06743 R7 2.07146 -0.00156 0.00111 -0.00508 -0.00397 2.06749 R8 3.41677 0.00196 0.01698 -0.00095 0.01603 3.43280 R9 2.07145 -0.00157 0.00112 -0.00513 -0.00400 2.06745 R10 2.07148 -0.00159 0.00110 -0.00517 -0.00406 2.06741 R11 2.07145 -0.00159 0.00113 -0.00520 -0.00407 2.06738 R12 3.41667 0.00202 0.01698 -0.00084 0.01614 3.43281 R13 2.07146 -0.00159 0.00110 -0.00517 -0.00406 2.06740 R14 2.07153 -0.00160 0.00111 -0.00520 -0.00409 2.06744 R15 2.07149 -0.00159 0.00108 -0.00513 -0.00405 2.06744 R16 3.41671 0.00202 0.01696 -0.00082 0.01614 3.43285 A1 1.88746 0.00172 0.00356 0.00941 0.01287 1.90033 A2 1.88748 0.00171 0.00354 0.00943 0.01287 1.90035 A3 1.93346 -0.00162 -0.00333 -0.00892 -0.01235 1.92112 A4 1.88759 0.00174 0.00359 0.00960 0.01310 1.90068 A5 1.93315 -0.00168 -0.00333 -0.00940 -0.01283 1.92032 A6 1.93306 -0.00163 -0.00343 -0.00886 -0.01239 1.92068 A7 1.88740 0.00173 0.00354 0.00946 0.01289 1.90029 A8 1.88752 0.00170 0.00356 0.00931 0.01278 1.90030 A9 1.93309 -0.00162 -0.00337 -0.00888 -0.01235 1.92074 A10 1.88750 0.00176 0.00354 0.00989 0.01333 1.90084 A11 1.93351 -0.00172 -0.00332 -0.00970 -0.01312 1.92038 A12 1.93318 -0.00162 -0.00335 -0.00880 -0.01225 1.92093 A13 1.88764 0.00172 0.00357 0.00951 0.01298 1.90062 A14 1.88772 0.00169 0.00351 0.00925 0.01266 1.90039 A15 1.93298 -0.00160 -0.00334 -0.00868 -0.01212 1.92086 A16 1.88763 0.00172 0.00356 0.00938 0.01284 1.90047 A17 1.93310 -0.00166 -0.00341 -0.00914 -0.01266 1.92044 A18 1.93316 -0.00163 -0.00328 -0.00908 -0.01246 1.92070 A19 1.88742 0.00173 0.00354 0.00955 0.01299 1.90041 A20 1.88746 0.00170 0.00357 0.00935 0.01282 1.90028 A21 1.93314 -0.00164 -0.00339 -0.00900 -0.01249 1.92065 A22 1.88738 0.00171 0.00354 0.00942 0.01285 1.90024 A23 1.93381 -0.00168 -0.00325 -0.00944 -0.01279 1.92102 A24 1.93298 -0.00159 -0.00339 -0.00862 -0.01210 1.92088 A25 1.91064 0.00000 0.00005 -0.00004 0.00000 1.91064 A26 1.91051 0.00004 -0.00005 0.00049 0.00044 1.91095 A27 1.91042 -0.00001 -0.00001 0.00003 0.00002 1.91044 A28 1.91066 -0.00004 0.00000 -0.00043 -0.00043 1.91023 A29 1.91087 0.00001 0.00000 -0.00002 -0.00001 1.91086 A30 1.91068 0.00000 0.00002 -0.00003 -0.00001 1.91067 D1 -1.04899 0.00002 -0.00001 0.00016 0.00015 -1.04884 D2 1.04537 -0.00001 -0.00001 -0.00009 -0.00011 1.04527 D3 3.13963 0.00001 -0.00003 0.00019 0.00016 3.13978 D4 1.04545 0.00000 0.00003 -0.00006 -0.00003 1.04543 D5 3.13982 -0.00002 0.00003 -0.00032 -0.00029 3.13953 D6 -1.04912 0.00000 0.00001 -0.00003 -0.00002 -1.04914 D7 3.13979 0.00001 0.00004 0.00000 0.00005 3.13984 D8 -1.04903 -0.00002 0.00004 -0.00025 -0.00021 -1.04924 D9 1.04522 0.00000 0.00002 0.00003 0.00005 1.04528 D10 1.04694 0.00003 0.00000 0.00043 0.00043 1.04737 D11 -1.04733 0.00000 0.00004 0.00012 0.00016 -1.04717 D12 3.14123 0.00002 0.00001 0.00043 0.00045 -3.14151 D13 3.14130 0.00000 -0.00001 0.00010 0.00009 3.14138 D14 1.04702 -0.00002 0.00003 -0.00021 -0.00018 1.04684 D15 -1.04760 0.00000 0.00000 0.00010 0.00010 -1.04749 D16 -1.04735 0.00002 -0.00001 0.00036 0.00035 -1.04699 D17 3.14156 -0.00001 0.00003 0.00005 0.00008 -3.14154 D18 1.04694 0.00002 0.00001 0.00036 0.00037 1.04731 D19 1.04700 0.00000 0.00000 0.00008 0.00008 1.04707 D20 3.14135 0.00000 0.00002 0.00006 0.00008 3.14143 D21 -1.04710 -0.00001 0.00004 -0.00024 -0.00020 -1.04730 D22 3.14130 0.00002 -0.00001 0.00031 0.00030 -3.14158 D23 -1.04753 0.00002 0.00001 0.00030 0.00031 -1.04723 D24 1.04721 0.00000 0.00003 -0.00001 0.00002 1.04723 D25 -1.04746 0.00000 0.00000 0.00012 0.00012 -1.04734 D26 1.04689 0.00000 0.00003 0.00010 0.00013 1.04702 D27 -3.14156 -0.00001 0.00004 -0.00020 -0.00016 3.14147 D28 1.04682 -0.00001 0.00001 -0.00009 -0.00008 1.04674 D29 -1.04761 -0.00001 -0.00004 -0.00005 -0.00009 -1.04769 D30 3.14097 0.00004 -0.00005 0.00051 0.00046 3.14143 D31 3.14143 -0.00002 0.00003 -0.00022 -0.00019 3.14124 D32 1.04700 -0.00002 -0.00002 -0.00018 -0.00020 1.04681 D33 -1.04761 0.00003 -0.00003 0.00038 0.00035 -1.04726 D34 -1.04730 -0.00002 0.00005 -0.00027 -0.00022 -1.04751 D35 3.14146 -0.00002 0.00000 -0.00022 -0.00022 3.14124 D36 1.04685 0.00003 -0.00002 0.00034 0.00032 1.04718 Item Value Threshold Converged? Maximum Force 0.002051 0.000450 NO RMS Force 0.001181 0.000300 NO Maximum Displacement 0.016670 0.001800 NO RMS Displacement 0.005490 0.001200 NO Predicted change in Energy=-3.376670D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.914992 0.115010 -0.000139 2 1 0 -2.290584 -0.400309 0.888852 3 1 0 -2.289490 1.142959 0.001805 4 1 0 -2.290040 -0.397119 -0.891170 5 6 0 0.507163 0.970771 1.483301 6 1 0 0.147750 0.462273 2.382826 7 1 0 1.601147 0.975745 1.492686 8 1 0 0.147795 2.004088 1.493288 9 6 0 0.507368 -1.597839 0.000243 10 1 0 0.148005 -2.123112 -0.889634 11 1 0 1.601345 -1.608385 0.000307 12 1 0 0.148074 -2.122594 0.890413 13 6 0 0.506963 0.970996 -1.483393 14 1 0 0.147142 2.004105 -1.493109 15 1 0 1.600945 0.976932 -1.493185 16 1 0 0.147715 0.462563 -2.383037 17 15 0 -0.098436 0.114733 -0.000054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094042 0.000000 3 H 1.094044 1.780037 0.000000 4 H 1.094018 1.780026 1.780238 0.000000 5 C 2.966438 3.171848 3.169503 3.915812 0.000000 6 H 3.170807 2.986884 3.474584 4.171382 1.094027 7 H 3.915690 4.171775 4.169861 4.765382 1.094035 8 H 3.170809 3.477378 2.984363 4.170669 1.094070 9 C 2.966762 3.170527 3.915915 3.172040 2.966010 10 H 3.171174 3.475310 4.171722 2.987159 3.915601 11 H 3.915956 4.170859 4.765343 4.171903 3.169945 12 H 3.171150 2.985518 4.170752 3.477888 3.170074 13 C 2.966247 3.915903 3.171046 3.169494 2.966694 14 H 3.170179 4.171025 2.985551 3.473912 3.171184 15 H 3.915853 4.766014 4.171096 4.170156 3.171098 16 H 3.170766 4.170744 3.477122 2.984522 3.916127 17 P 1.816556 2.420937 2.420324 2.420581 1.816561 6 7 8 9 10 6 H 0.000000 7 H 1.779990 0.000000 8 H 1.780021 1.780371 0.000000 9 C 3.170187 3.169712 3.915655 0.000000 10 H 4.170517 4.170130 4.765721 1.094045 0.000000 11 H 3.475192 2.984112 4.170343 1.094028 1.780207 12 H 2.984766 3.474746 4.170487 1.094012 1.780047 13 C 3.916055 3.170853 3.171263 2.966494 3.170947 14 H 4.171345 3.476582 2.986396 3.915847 4.171103 15 H 4.171344 2.985871 3.476450 3.171069 3.476432 16 H 4.765864 4.170978 4.171594 3.170904 2.985962 17 P 2.420643 2.420372 2.420818 1.816563 2.420751 11 12 13 14 15 11 H 0.000000 12 H 1.780082 0.000000 13 C 3.170528 3.915872 0.000000 14 H 4.170741 4.765586 1.094019 0.000000 15 H 2.985697 4.171262 1.094042 1.780063 0.000000 16 H 3.475945 4.171152 1.094040 1.779979 1.779969 17 P 2.420411 2.420605 1.816587 2.420588 2.420892 16 17 16 H 0.000000 17 P 2.420782 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 1.013149 1.272493 -0.808914 2 1 0 0.370183 2.039111 -1.251431 3 1 0 1.675491 1.744964 -0.077472 4 1 0 1.621443 0.821598 -1.598564 5 6 0 -1.000613 0.764490 1.309209 6 1 0 -1.656981 1.528366 0.881929 7 1 0 -1.615011 0.005590 1.802666 8 1 0 -0.349982 1.232954 2.053661 9 6 0 -1.095797 -0.772026 -1.225998 10 1 0 -0.502877 -1.235790 -2.019914 11 1 0 -1.710513 -1.540451 -0.747934 12 1 0 -1.752855 -0.017937 -1.669265 13 6 0 1.083176 -1.264951 0.725717 14 1 0 1.747805 -0.809691 1.465909 15 1 0 0.482674 -2.036774 1.216240 16 1 0 1.690344 -1.732057 -0.055362 17 15 0 0.000053 0.000005 -0.000037 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3072420 3.3065774 3.3059385 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 262.5728773851 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.784663 -0.538761 0.034706 0.304690 Ang= -76.62 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) = -500.826978739 A.U. after 8 cycles NFock= 8 Conv=0.19D-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 -0.000840146 0.000021090 0.000021590 2 1 0.000405541 0.000216857 -0.000269525 3 1 0.000331126 -0.000363465 -0.000000689 4 1 0.000344607 0.000207979 0.000272462 5 6 0.000342710 0.000448586 0.000786423 6 1 0.000026477 0.000021506 -0.000535500 7 1 -0.000449553 -0.000046529 -0.000269483 8 1 0.000108157 -0.000473385 -0.000248393 9 6 0.000209587 -0.000788034 0.000004424 10 1 0.000053879 0.000386651 0.000294765 11 1 -0.000445232 0.000160634 -0.000009770 12 1 0.000028293 0.000492254 -0.000264073 13 6 0.000298158 0.000413567 -0.000801215 14 1 0.000068888 -0.000464325 0.000219134 15 1 -0.000443048 -0.000110520 0.000216506 16 1 -0.000024432 -0.000061144 0.000613354 17 15 -0.000015014 -0.000061721 -0.000030010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000840146 RMS 0.000357569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000489593 RMS 0.000233681 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= -3.76D-04 DEPred=-3.38D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 7.15D-02 DXNew= 8.4853D-01 2.1455D-01 Trust test= 1.11D+00 RLast= 7.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04603 0.04604 0.04604 0.04604 0.08311 Eigenvalues --- 0.08312 0.08314 0.08488 0.08489 0.08489 Eigenvalues --- 0.08490 0.08490 0.08491 0.08492 0.08492 Eigenvalues --- 0.11939 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16066 0.16257 0.16262 0.28628 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37480 0.64821 0.64821 0.64823 RFO step: Lambda=-8.63709467D-06 EMin= 4.60310100D-02 Quartic linear search produced a step of 0.17270. Iteration 1 RMS(Cart)= 0.00176123 RMS(Int)= 0.00000950 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000905 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06744 -0.00046 -0.00070 -0.00074 -0.00144 2.06600 R2 2.06744 -0.00047 -0.00070 -0.00076 -0.00146 2.06599 R3 2.06739 -0.00042 -0.00070 -0.00061 -0.00131 2.06609 R4 3.43279 -0.00024 0.00280 -0.00189 0.00091 3.43370 R5 2.06741 -0.00044 -0.00071 -0.00065 -0.00136 2.06605 R6 2.06743 -0.00047 -0.00069 -0.00077 -0.00146 2.06597 R7 2.06749 -0.00049 -0.00069 -0.00083 -0.00152 2.06597 R8 3.43280 -0.00023 0.00277 -0.00185 0.00092 3.43372 R9 2.06745 -0.00044 -0.00069 -0.00067 -0.00136 2.06608 R10 2.06741 -0.00043 -0.00070 -0.00065 -0.00135 2.06606 R11 2.06738 -0.00048 -0.00070 -0.00078 -0.00149 2.06590 R12 3.43281 -0.00029 0.00279 -0.00196 0.00082 3.43363 R13 2.06740 -0.00045 -0.00070 -0.00068 -0.00139 2.06601 R14 2.06744 -0.00044 -0.00071 -0.00067 -0.00137 2.06606 R15 2.06744 -0.00049 -0.00070 -0.00082 -0.00152 2.06591 R16 3.43285 -0.00034 0.00279 -0.00206 0.00073 3.43358 A1 1.90033 0.00022 0.00222 0.00000 0.00220 1.90254 A2 1.90035 0.00027 0.00222 0.00041 0.00262 1.90297 A3 1.92112 -0.00029 -0.00213 -0.00053 -0.00268 1.91844 A4 1.90068 0.00019 0.00226 -0.00025 0.00200 1.90268 A5 1.92032 -0.00015 -0.00222 0.00049 -0.00174 1.91858 A6 1.92068 -0.00023 -0.00214 -0.00012 -0.00228 1.91840 A7 1.90029 0.00030 0.00223 0.00066 0.00287 1.90316 A8 1.90030 0.00029 0.00221 0.00057 0.00276 1.90306 A9 1.92074 -0.00032 -0.00213 -0.00072 -0.00287 1.91787 A10 1.90084 0.00021 0.00230 -0.00026 0.00203 1.90286 A11 1.92038 -0.00023 -0.00227 -0.00004 -0.00233 1.91806 A12 1.92093 -0.00023 -0.00212 -0.00019 -0.00232 1.91861 A13 1.90062 0.00018 0.00224 -0.00026 0.00197 1.90259 A14 1.90039 0.00028 0.00219 0.00053 0.00270 1.90309 A15 1.92086 -0.00020 -0.00209 0.00008 -0.00203 1.91884 A16 1.90047 0.00024 0.00222 0.00010 0.00230 1.90277 A17 1.92044 -0.00014 -0.00219 0.00055 -0.00165 1.91879 A18 1.92070 -0.00035 -0.00215 -0.00100 -0.00317 1.91754 A19 1.90041 0.00022 0.00224 0.00004 0.00226 1.90267 A20 1.90028 0.00034 0.00221 0.00091 0.00311 1.90339 A21 1.92065 -0.00022 -0.00216 -0.00006 -0.00224 1.91841 A22 1.90024 0.00033 0.00222 0.00082 0.00302 1.90326 A23 1.92102 -0.00022 -0.00221 0.00002 -0.00221 1.91882 A24 1.92088 -0.00044 -0.00209 -0.00169 -0.00380 1.91708 A25 1.91064 0.00002 0.00000 0.00019 0.00019 1.91083 A26 1.91095 -0.00002 0.00008 -0.00026 -0.00018 1.91077 A27 1.91044 0.00000 0.00000 -0.00005 -0.00005 1.91039 A28 1.91023 0.00000 -0.00007 0.00008 0.00000 1.91023 A29 1.91086 -0.00001 0.00000 -0.00001 -0.00001 1.91085 A30 1.91067 0.00001 0.00000 0.00005 0.00005 1.91072 D1 -1.04884 0.00000 0.00003 -0.00008 -0.00005 -1.04889 D2 1.04527 0.00000 -0.00002 -0.00003 -0.00004 1.04522 D3 3.13978 0.00000 0.00003 -0.00016 -0.00013 3.13966 D4 1.04543 0.00000 0.00000 -0.00011 -0.00011 1.04531 D5 3.13953 0.00000 -0.00005 -0.00005 -0.00010 3.13943 D6 -1.04914 -0.00001 0.00000 -0.00018 -0.00019 -1.04932 D7 3.13984 -0.00001 0.00001 -0.00018 -0.00017 3.13967 D8 -1.04924 -0.00001 -0.00004 -0.00012 -0.00016 -1.04940 D9 1.04528 -0.00001 0.00001 -0.00025 -0.00024 1.04503 D10 1.04737 0.00000 0.00007 0.00012 0.00019 1.04756 D11 -1.04717 0.00001 0.00003 0.00027 0.00030 -1.04688 D12 -3.14151 0.00000 0.00008 0.00017 0.00024 -3.14127 D13 3.14138 0.00002 0.00002 0.00045 0.00047 -3.14133 D14 1.04684 0.00004 -0.00003 0.00060 0.00057 1.04741 D15 -1.04749 0.00003 0.00002 0.00050 0.00052 -1.04698 D16 -1.04699 -0.00001 0.00006 -0.00001 0.00005 -1.04695 D17 -3.14154 0.00000 0.00001 0.00014 0.00015 -3.14139 D18 1.04731 -0.00001 0.00006 0.00003 0.00010 1.04741 D19 1.04707 -0.00001 0.00001 -0.00012 -0.00011 1.04696 D20 3.14143 0.00000 0.00001 0.00000 0.00001 3.14144 D21 -1.04730 0.00000 -0.00003 0.00007 0.00003 -1.04727 D22 -3.14158 0.00000 0.00005 -0.00004 0.00001 -3.14157 D23 -1.04723 0.00001 0.00005 0.00008 0.00013 -1.04709 D24 1.04723 0.00001 0.00000 0.00015 0.00015 1.04738 D25 -1.04734 -0.00002 0.00002 -0.00020 -0.00018 -1.04752 D26 1.04702 0.00000 0.00002 -0.00008 -0.00005 1.04696 D27 3.14147 0.00000 -0.00003 -0.00001 -0.00004 3.14143 D28 1.04674 0.00001 -0.00001 0.00008 0.00007 1.04681 D29 -1.04769 -0.00001 -0.00001 -0.00011 -0.00013 -1.04782 D30 3.14143 -0.00001 0.00008 -0.00023 -0.00015 3.14127 D31 3.14124 0.00001 -0.00003 0.00010 0.00007 3.14131 D32 1.04681 -0.00001 -0.00003 -0.00009 -0.00013 1.04668 D33 -1.04726 -0.00001 0.00006 -0.00021 -0.00015 -1.04741 D34 -1.04751 0.00001 -0.00004 0.00006 0.00002 -1.04749 D35 3.14124 -0.00001 -0.00004 -0.00013 -0.00017 3.14107 D36 1.04718 -0.00001 0.00006 -0.00025 -0.00020 1.04698 Item Value Threshold Converged? Maximum Force 0.000490 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.005570 0.001800 NO RMS Displacement 0.001763 0.001200 NO Predicted change in Energy=-8.918131D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.915367 0.115011 -0.000349 2 1 0 -2.287997 -0.400607 0.888777 3 1 0 -2.287906 1.142852 0.001754 4 1 0 -2.287692 -0.397027 -0.891727 5 6 0 0.507517 0.971039 1.483728 6 1 0 0.147062 0.460585 2.380850 7 1 0 1.600751 0.975149 1.490605 8 1 0 0.147173 2.003183 1.491641 9 6 0 0.507463 -1.598141 0.000140 10 1 0 0.147244 -2.121148 -0.889839 11 1 0 1.600742 -1.606976 0.000334 12 1 0 0.146791 -2.119646 0.890696 13 6 0 0.507198 0.971426 -1.483669 14 1 0 0.146399 2.003435 -1.491239 15 1 0 1.600476 0.976217 -1.491327 16 1 0 0.146346 0.460567 -2.380312 17 15 0 -0.098331 0.114897 -0.000063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093278 0.000000 3 H 1.093274 1.780189 0.000000 4 H 1.093327 1.780507 1.780319 0.000000 5 C 2.967429 3.170216 3.168620 3.915045 0.000000 6 H 3.169092 2.982858 3.471981 4.168127 1.093306 7 H 3.914826 4.168604 4.167307 4.762180 1.093264 8 H 3.169432 3.474435 2.981534 4.167735 1.093267 9 C 2.967321 3.168337 3.914988 3.170330 2.966769 10 H 3.169537 3.471906 4.168764 2.983540 3.914746 11 H 3.915133 4.167367 4.762682 4.168893 3.168874 12 H 3.168619 2.980485 4.166757 3.474356 3.167672 13 C 2.966903 3.914599 3.169933 3.167723 2.967397 14 H 3.168561 4.167754 2.982528 3.470797 3.169650 15 H 3.914824 4.762431 4.168521 4.166913 3.169470 16 H 3.167696 4.165884 3.473520 2.979244 3.914312 17 P 1.817037 2.418764 2.418871 2.418767 1.817049 6 7 8 9 10 6 H 0.000000 7 H 1.780597 0.000000 8 H 1.780534 1.780377 0.000000 9 C 3.167968 3.168372 3.914578 0.000000 10 H 4.166864 4.167284 4.762516 1.093324 0.000000 11 H 3.472010 2.981322 4.167747 1.093314 1.780291 12 H 2.979623 3.471548 4.166396 1.093226 1.780535 13 C 3.914737 3.168939 3.169639 2.967215 3.169577 14 H 4.168149 3.473313 2.982881 3.914834 4.168197 15 H 4.167978 2.981932 3.473449 3.169616 3.473808 16 H 4.761163 4.167024 4.167936 3.167844 2.981067 17 P 2.418360 2.418471 2.418900 1.816999 2.419072 11 12 13 14 15 11 H 0.000000 12 H 1.780322 0.000000 13 C 3.169584 3.914362 0.000000 14 H 4.168329 4.761660 1.093286 0.000000 15 H 2.982941 4.167925 1.093314 1.780313 0.000000 16 H 3.472388 4.166172 1.093234 1.780700 1.780641 17 P 2.419028 2.417999 1.816974 2.418692 2.419025 16 17 16 H 0.000000 17 P 2.417631 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 1.232055 1.273222 -0.403210 2 1 0 0.730705 2.176772 -0.760284 3 1 0 1.818466 1.519208 0.486094 4 1 0 1.904712 0.906758 -1.183338 5 6 0 -1.108980 0.619695 1.299167 6 1 0 -1.622168 1.520332 0.951591 7 1 0 -1.853282 -0.141648 1.547354 8 1 0 -0.533261 0.861207 2.196637 9 6 0 -0.969498 -0.396768 -1.484547 10 1 0 -0.309548 -0.770541 -2.272022 11 1 0 -1.713650 -1.162698 -1.250188 12 1 0 -1.481817 0.499518 -1.844190 13 6 0 0.846367 -1.496250 0.588647 14 1 0 1.432552 -1.265458 1.482178 15 1 0 0.111834 -2.267999 0.834004 16 1 0 1.515100 -1.874529 -0.189083 17 15 0 0.000046 -0.000021 0.000061 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3078633 3.3068898 3.3067164 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 262.6167954180 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991480 -0.097413 0.068826 0.052350 Ang= -14.97 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) = -500.827013909 A.U. after 7 cycles NFock= 7 Conv=0.28D-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 0.000184818 -0.000032300 -0.000022817 2 1 -0.000040151 -0.000015922 -0.000007063 3 1 0.000006396 0.000016804 -0.000038065 4 1 0.000006916 -0.000004257 0.000053066 5 6 -0.000208188 -0.000215123 -0.000272946 6 1 0.000047715 0.000037465 0.000022862 7 1 0.000017202 0.000030904 0.000055814 8 1 -0.000018788 -0.000016970 0.000000136 9 6 -0.000088193 0.000193110 -0.000015535 10 1 -0.000019790 0.000025437 0.000047330 11 1 -0.000026539 0.000018032 -0.000006598 12 1 -0.000029415 -0.000061731 0.000021196 13 6 -0.000115979 -0.000158180 0.000270621 14 1 -0.000018977 -0.000038631 -0.000021593 15 1 -0.000013196 -0.000012839 -0.000029038 16 1 0.000051599 0.000076619 -0.000090525 17 15 0.000264570 0.000157583 0.000033154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272946 RMS 0.000098844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289706 RMS 0.000061043 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= -3.52D-05 DEPred=-8.92D-06 R= 3.94D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-02 DXNew= 8.4853D-01 4.0272D-02 Trust test= 3.94D+00 RLast= 1.34D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04589 0.04604 0.04604 0.04608 0.08175 Eigenvalues --- 0.08311 0.08314 0.08494 0.08506 0.08507 Eigenvalues --- 0.08507 0.08508 0.08510 0.08513 0.08519 Eigenvalues --- 0.11025 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16255 0.16260 0.16953 0.26784 Eigenvalues --- 0.36549 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37233 0.37703 0.64814 0.64821 0.64899 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-6.88999561D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89563 0.10437 Iteration 1 RMS(Cart)= 0.00048525 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06600 0.00002 0.00015 -0.00010 0.00005 2.06604 R2 2.06599 0.00001 0.00015 -0.00012 0.00003 2.06602 R3 2.06609 -0.00005 0.00014 -0.00025 -0.00012 2.06597 R4 3.43370 -0.00016 -0.00009 -0.00080 -0.00090 3.43280 R5 2.06605 -0.00002 0.00014 -0.00018 -0.00004 2.06601 R6 2.06597 0.00002 0.00015 -0.00010 0.00005 2.06602 R7 2.06597 -0.00001 0.00016 -0.00019 -0.00003 2.06594 R8 3.43372 -0.00029 -0.00010 -0.00098 -0.00107 3.43265 R9 2.06608 -0.00004 0.00014 -0.00024 -0.00010 2.06598 R10 2.06606 -0.00003 0.00014 -0.00020 -0.00006 2.06600 R11 2.06590 0.00005 0.00016 -0.00003 0.00012 2.06602 R12 3.43363 -0.00022 -0.00009 -0.00090 -0.00098 3.43265 R13 2.06601 -0.00003 0.00014 -0.00021 -0.00006 2.06595 R14 2.06606 -0.00002 0.00014 -0.00019 -0.00004 2.06602 R15 2.06591 0.00002 0.00016 -0.00011 0.00005 2.06597 R16 3.43358 -0.00020 -0.00008 -0.00088 -0.00096 3.43263 A1 1.90254 0.00000 -0.00023 0.00013 -0.00009 1.90245 A2 1.90297 -0.00004 -0.00027 -0.00012 -0.00039 1.90258 A3 1.91844 0.00005 0.00028 0.00015 0.00043 1.91886 A4 1.90268 0.00000 -0.00021 0.00002 -0.00018 1.90250 A5 1.91858 -0.00002 0.00018 -0.00013 0.00005 1.91863 A6 1.91840 0.00001 0.00024 -0.00006 0.00018 1.91858 A7 1.90316 -0.00007 -0.00030 -0.00022 -0.00051 1.90264 A8 1.90306 -0.00003 -0.00029 -0.00002 -0.00031 1.90275 A9 1.91787 0.00008 0.00030 0.00030 0.00060 1.91848 A10 1.90286 -0.00002 -0.00021 -0.00008 -0.00029 1.90257 A11 1.91806 0.00007 0.00024 0.00034 0.00058 1.91864 A12 1.91861 -0.00004 0.00024 -0.00033 -0.00008 1.91852 A13 1.90259 0.00003 -0.00021 0.00016 -0.00005 1.90254 A14 1.90309 -0.00003 -0.00028 -0.00007 -0.00036 1.90273 A15 1.91884 -0.00004 0.00021 -0.00032 -0.00011 1.91873 A16 1.90277 0.00000 -0.00024 0.00018 -0.00006 1.90271 A17 1.91879 -0.00002 0.00017 -0.00010 0.00007 1.91886 A18 1.91754 0.00006 0.00033 0.00016 0.00049 1.91803 A19 1.90267 0.00001 -0.00024 0.00011 -0.00013 1.90254 A20 1.90339 -0.00008 -0.00032 -0.00030 -0.00062 1.90276 A21 1.91841 -0.00004 0.00023 -0.00029 -0.00006 1.91835 A22 1.90326 -0.00008 -0.00032 -0.00025 -0.00057 1.90269 A23 1.91882 0.00001 0.00023 0.00001 0.00024 1.91905 A24 1.91708 0.00018 0.00040 0.00072 0.00112 1.91820 A25 1.91083 -0.00001 -0.00002 -0.00014 -0.00016 1.91067 A26 1.91077 -0.00005 0.00002 -0.00042 -0.00040 1.91037 A27 1.91039 0.00000 0.00001 -0.00010 -0.00010 1.91029 A28 1.91023 0.00003 0.00000 0.00023 0.00023 1.91046 A29 1.91085 0.00001 0.00000 0.00018 0.00018 1.91103 A30 1.91072 0.00003 0.00000 0.00025 0.00025 1.91096 D1 -1.04889 0.00000 0.00001 0.00014 0.00014 -1.04875 D2 1.04522 0.00000 0.00000 0.00008 0.00008 1.04530 D3 3.13966 0.00000 0.00001 0.00007 0.00008 3.13973 D4 1.04531 0.00002 0.00001 0.00032 0.00033 1.04564 D5 3.13943 0.00002 0.00001 0.00025 0.00026 3.13969 D6 -1.04932 0.00002 0.00002 0.00024 0.00026 -1.04906 D7 3.13967 0.00001 0.00002 0.00023 0.00025 3.13992 D8 -1.04940 0.00001 0.00002 0.00017 0.00018 -1.04922 D9 1.04503 0.00001 0.00003 0.00016 0.00018 1.04521 D10 1.04756 -0.00001 -0.00002 0.00002 0.00000 1.04757 D11 -1.04688 0.00004 -0.00003 0.00048 0.00045 -1.04643 D12 -3.14127 -0.00002 -0.00003 -0.00008 -0.00010 -3.14137 D13 -3.14133 0.00000 -0.00005 0.00016 0.00011 -3.14122 D14 1.04741 0.00005 -0.00006 0.00061 0.00055 1.04797 D15 -1.04698 -0.00001 -0.00005 0.00006 0.00000 -1.04697 D16 -1.04695 0.00000 -0.00001 0.00006 0.00006 -1.04689 D17 -3.14139 0.00004 -0.00002 0.00052 0.00050 -3.14088 D18 1.04741 -0.00001 -0.00001 -0.00004 -0.00005 1.04736 D19 1.04696 0.00000 0.00001 -0.00009 -0.00008 1.04688 D20 3.14144 -0.00003 0.00000 -0.00038 -0.00038 3.14106 D21 -1.04727 0.00001 0.00000 0.00013 0.00013 -1.04714 D22 -3.14157 -0.00001 0.00000 -0.00016 -0.00016 3.14145 D23 -1.04709 -0.00004 -0.00001 -0.00045 -0.00046 -1.04755 D24 1.04738 0.00000 -0.00002 0.00006 0.00005 1.04743 D25 -1.04752 0.00002 0.00002 0.00010 0.00012 -1.04740 D26 1.04696 -0.00001 0.00001 -0.00019 -0.00018 1.04678 D27 3.14143 0.00003 0.00000 0.00033 0.00033 -3.14142 D28 1.04681 0.00001 -0.00001 0.00006 0.00005 1.04686 D29 -1.04782 0.00002 0.00001 0.00018 0.00019 -1.04763 D30 3.14127 -0.00003 0.00002 -0.00036 -0.00034 3.14093 D31 3.14131 0.00000 -0.00001 0.00001 0.00000 3.14131 D32 1.04668 0.00001 0.00001 0.00013 0.00015 1.04683 D33 -1.04741 -0.00004 0.00002 -0.00041 -0.00039 -1.04780 D34 -1.04749 0.00002 0.00000 0.00016 0.00015 -1.04733 D35 3.14107 0.00003 0.00002 0.00028 0.00030 3.14137 D36 1.04698 -0.00002 0.00002 -0.00026 -0.00024 1.04674 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.001497 0.001800 YES RMS Displacement 0.000485 0.001200 YES Predicted change in Energy=-8.136618D-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) 1.817 -DE/DX = -0.0002 ! ! 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) 1.817 -DE/DX = -0.0003 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0932 -DE/DX = 0.0001 ! ! R12 R(9,17) 1.817 -DE/DX = -0.0002 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0932 -DE/DX = 0.0 ! ! R16 R(13,17) 1.817 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 109.0075 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0323 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9183 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0157 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9265 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.916 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.043 -DE/DX = -0.0001 ! ! A8 A(6,5,8) 109.0371 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.8861 -DE/DX = 0.0001 ! ! A10 A(7,5,8) 109.0261 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.8965 -DE/DX = 0.0001 ! ! A12 A(8,5,17) 109.9282 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0104 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0389 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9413 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0204 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9385 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.8669 -DE/DX = 0.0001 ! ! A19 A(14,13,15) 109.0151 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0559 -DE/DX = -0.0001 ! ! A21 A(14,13,17) 109.9168 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0485 -DE/DX = -0.0001 ! ! A23 A(15,13,17) 109.94 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.8408 -DE/DX = 0.0002 ! ! A25 A(1,17,5) 109.4827 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4791 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4573 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4484 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4838 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.476 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -60.097 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 59.8868 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 179.889 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 59.8921 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 179.8759 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -60.1219 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 179.8898 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -60.1263 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 59.8759 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.021 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -59.9817 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -179.9813 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -179.985 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 60.0123 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -59.9873 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.9856 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) -179.9882 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.0122 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9865 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 179.9914 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0042 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 180.0012 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -59.9939 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0105 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0184 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 59.9865 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -180.0092 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 59.9776 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0357 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 179.9816 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 179.9837 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 59.9704 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.0123 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -60.0167 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 179.97 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 59.9874 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.915367 0.115011 -0.000349 2 1 0 -2.287997 -0.400607 0.888777 3 1 0 -2.287906 1.142852 0.001754 4 1 0 -2.287692 -0.397027 -0.891727 5 6 0 0.507517 0.971039 1.483728 6 1 0 0.147062 0.460585 2.380850 7 1 0 1.600751 0.975149 1.490605 8 1 0 0.147173 2.003183 1.491641 9 6 0 0.507463 -1.598141 0.000140 10 1 0 0.147244 -2.121148 -0.889839 11 1 0 1.600742 -1.606976 0.000334 12 1 0 0.146791 -2.119646 0.890696 13 6 0 0.507198 0.971426 -1.483669 14 1 0 0.146399 2.003435 -1.491239 15 1 0 1.600476 0.976217 -1.491327 16 1 0 0.146346 0.460567 -2.380312 17 15 0 -0.098331 0.114897 -0.000063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093278 0.000000 3 H 1.093274 1.780189 0.000000 4 H 1.093327 1.780507 1.780319 0.000000 5 C 2.967429 3.170216 3.168620 3.915045 0.000000 6 H 3.169092 2.982858 3.471981 4.168127 1.093306 7 H 3.914826 4.168604 4.167307 4.762180 1.093264 8 H 3.169432 3.474435 2.981534 4.167735 1.093267 9 C 2.967321 3.168337 3.914988 3.170330 2.966769 10 H 3.169537 3.471906 4.168764 2.983540 3.914746 11 H 3.915133 4.167367 4.762682 4.168893 3.168874 12 H 3.168619 2.980485 4.166757 3.474356 3.167672 13 C 2.966903 3.914599 3.169933 3.167723 2.967397 14 H 3.168561 4.167754 2.982528 3.470797 3.169650 15 H 3.914824 4.762431 4.168521 4.166913 3.169470 16 H 3.167696 4.165884 3.473520 2.979244 3.914312 17 P 1.817037 2.418764 2.418871 2.418767 1.817049 6 7 8 9 10 6 H 0.000000 7 H 1.780597 0.000000 8 H 1.780534 1.780377 0.000000 9 C 3.167968 3.168372 3.914578 0.000000 10 H 4.166864 4.167284 4.762516 1.093324 0.000000 11 H 3.472010 2.981322 4.167747 1.093314 1.780291 12 H 2.979623 3.471548 4.166396 1.093226 1.780535 13 C 3.914737 3.168939 3.169639 2.967215 3.169577 14 H 4.168149 3.473313 2.982881 3.914834 4.168197 15 H 4.167978 2.981932 3.473449 3.169616 3.473808 16 H 4.761163 4.167024 4.167936 3.167844 2.981067 17 P 2.418360 2.418471 2.418900 1.816999 2.419072 11 12 13 14 15 11 H 0.000000 12 H 1.780322 0.000000 13 C 3.169584 3.914362 0.000000 14 H 4.168329 4.761660 1.093286 0.000000 15 H 2.982941 4.167925 1.093314 1.780313 0.000000 16 H 3.472388 4.166172 1.093234 1.780700 1.780641 17 P 2.419028 2.417999 1.816974 2.418692 2.419025 16 17 16 H 0.000000 17 P 2.417631 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 1.232055 1.273222 -0.403210 2 1 0 0.730705 2.176772 -0.760284 3 1 0 1.818466 1.519208 0.486094 4 1 0 1.904712 0.906758 -1.183338 5 6 0 -1.108980 0.619695 1.299167 6 1 0 -1.622168 1.520332 0.951591 7 1 0 -1.853282 -0.141648 1.547354 8 1 0 -0.533261 0.861207 2.196637 9 6 0 -0.969498 -0.396768 -1.484547 10 1 0 -0.309548 -0.770541 -2.272022 11 1 0 -1.713650 -1.162698 -1.250188 12 1 0 -1.481817 0.499518 -1.844190 13 6 0 0.846367 -1.496250 0.588647 14 1 0 1.432552 -1.265458 1.482178 15 1 0 0.111834 -2.267999 0.834004 16 1 0 1.515100 -1.874529 -0.189083 17 15 0 0.000046 -0.000021 0.000061 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3078633 3.3068898 3.3067164 ********************************************************************** 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 -- -77.34288 -10.37618 -10.37616 -10.37616 -10.37615 Alpha occ. eigenvalues -- -6.80827 -4.96982 -4.96982 -4.96982 -0.99257 Alpha occ. eigenvalues -- -0.89082 -0.89079 -0.89078 -0.73296 -0.63372 Alpha occ. eigenvalues -- -0.63368 -0.63365 -0.60226 -0.60226 -0.57883 Alpha occ. eigenvalues -- -0.57879 -0.57876 -0.53925 -0.53921 -0.53915 Alpha virt. eigenvalues -- -0.11014 -0.11012 -0.11011 -0.10154 -0.05141 Alpha virt. eigenvalues -- -0.04124 -0.04116 -0.03828 -0.03823 -0.03821 Alpha virt. eigenvalues -- 0.00629 0.00631 0.00632 0.02555 0.02556 Alpha virt. eigenvalues -- 0.02561 0.19716 0.19717 0.19731 0.24749 Alpha virt. eigenvalues -- 0.24752 0.29685 0.43566 0.43570 0.43576 Alpha virt. eigenvalues -- 0.46719 0.46736 0.46741 0.47382 0.56971 Alpha virt. eigenvalues -- 0.56976 0.57658 0.57672 0.57678 0.68544 Alpha virt. eigenvalues -- 0.68547 0.68548 0.69742 0.69743 0.69754 Alpha virt. eigenvalues -- 0.71107 0.71583 0.71585 0.71587 0.74103 Alpha virt. eigenvalues -- 0.74108 0.81593 0.81603 0.81603 1.09527 Alpha virt. eigenvalues -- 1.09571 1.09578 1.22824 1.22827 1.22829 Alpha virt. eigenvalues -- 1.23849 1.30712 1.30718 1.50555 1.50568 Alpha virt. eigenvalues -- 1.50576 1.75075 1.85223 1.85225 1.85227 Alpha virt. eigenvalues -- 1.85323 1.87401 1.87409 1.87987 1.87990 Alpha virt. eigenvalues -- 1.87994 1.93261 1.93262 1.93265 1.96497 Alpha virt. eigenvalues -- 1.96504 1.96516 2.14686 2.14696 2.14705 Alpha virt. eigenvalues -- 2.19100 2.19112 2.19116 2.19418 2.19419 Alpha virt. eigenvalues -- 2.41922 2.47451 2.47470 2.47486 2.61138 Alpha virt. eigenvalues -- 2.61142 2.65361 2.65372 2.65378 2.67366 Alpha virt. eigenvalues -- 2.67384 2.67392 2.95824 3.00652 3.00663 Alpha virt. eigenvalues -- 3.00668 3.22451 3.22454 3.22461 3.24320 Alpha virt. eigenvalues -- 3.24323 3.25150 3.25152 3.25159 3.34961 Alpha virt. eigenvalues -- 4.26248 4.27319 4.27336 4.27338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135759 0.377514 0.377520 0.377513 -0.032194 -0.001788 2 H 0.377514 0.484063 -0.016376 -0.016352 -0.001783 0.000783 3 H 0.377520 -0.016376 0.484030 -0.016369 -0.001792 -0.000137 4 H 0.377513 -0.016352 -0.016369 0.484045 0.001663 0.000005 5 C -0.032194 -0.001783 -0.001792 0.001663 5.135544 0.377519 6 H -0.001788 0.000783 -0.000137 0.000005 0.377519 0.484131 7 H 0.001664 0.000005 0.000006 -0.000029 0.377525 -0.016356 8 H -0.001788 -0.000137 0.000786 0.000006 0.377550 -0.016355 9 C -0.032177 -0.001795 0.001663 -0.001783 -0.032218 -0.001796 10 H -0.001787 -0.000138 0.000006 0.000781 0.001664 0.000006 11 H 0.001663 0.000006 -0.000029 0.000005 -0.001790 -0.000137 12 H -0.001794 0.000787 0.000006 -0.000136 -0.001796 0.000789 13 C -0.032207 0.001665 -0.001785 -0.001796 -0.032184 0.001666 14 H -0.001789 0.000006 0.000783 -0.000138 -0.001786 0.000005 15 H 0.001664 -0.000029 0.000005 0.000006 -0.001788 0.000006 16 H -0.001798 0.000006 -0.000137 0.000789 0.001667 -0.000029 17 P 0.345127 -0.021451 -0.021432 -0.021437 0.345066 -0.021467 7 8 9 10 11 12 1 C 0.001664 -0.001788 -0.032177 -0.001787 0.001663 -0.001794 2 H 0.000005 -0.000137 -0.001795 -0.000138 0.000006 0.000787 3 H 0.000006 0.000786 0.001663 0.000006 -0.000029 0.000006 4 H -0.000029 0.000006 -0.001783 0.000781 0.000005 -0.000136 5 C 0.377525 0.377550 -0.032218 0.001664 -0.001790 -0.001796 6 H -0.016356 -0.016355 -0.001796 0.000006 -0.000137 0.000789 7 H 0.484103 -0.016369 -0.001789 0.000006 0.000785 -0.000137 8 H -0.016369 0.484050 0.001665 -0.000029 0.000006 0.000006 9 C -0.001789 0.001665 5.135670 0.377528 0.377521 0.377518 10 H 0.000006 -0.000029 0.377528 0.484040 -0.016375 -0.016348 11 H 0.000785 0.000006 0.377521 -0.016375 0.484036 -0.016371 12 H -0.000137 0.000006 0.377518 -0.016348 -0.016371 0.484148 13 C -0.001792 -0.001788 -0.032206 -0.001787 -0.001785 0.001666 14 H -0.000137 0.000783 0.001665 0.000005 0.000006 -0.000029 15 H 0.000784 -0.000137 -0.001787 -0.000137 0.000783 0.000006 16 H 0.000006 0.000006 -0.001797 0.000786 -0.000137 0.000006 17 P -0.021464 -0.021450 0.345107 -0.021438 -0.021425 -0.021489 13 14 15 16 17 1 C -0.032207 -0.001789 0.001664 -0.001798 0.345127 2 H 0.001665 0.000006 -0.000029 0.000006 -0.021451 3 H -0.001785 0.000783 0.000005 -0.000137 -0.021432 4 H -0.001796 -0.000138 0.000006 0.000789 -0.021437 5 C -0.032184 -0.001786 -0.001788 0.001667 0.345066 6 H 0.001666 0.000005 0.000006 -0.000029 -0.021467 7 H -0.001792 -0.000137 0.000784 0.000006 -0.021464 8 H -0.001788 0.000783 -0.000137 0.000006 -0.021450 9 C -0.032206 0.001665 -0.001787 -0.001797 0.345107 10 H -0.001787 0.000005 -0.000137 0.000786 -0.021438 11 H -0.001785 0.000006 0.000783 -0.000137 -0.021425 12 H 0.001666 -0.000029 0.000006 0.000006 -0.021489 13 C 5.135537 0.377532 0.377541 0.377518 0.345092 14 H 0.377532 0.484066 -0.016377 -0.016341 -0.021456 15 H 0.377541 -0.016377 0.484024 -0.016344 -0.021447 16 H 0.377518 -0.016341 -0.016344 0.484146 -0.021490 17 P 0.345092 -0.021456 -0.021447 -0.021490 13.151652 Mulliken charges: 1 1 C -0.511102 2 H 0.193228 3 H 0.193252 4 H 0.193228 5 C -0.510869 6 H 0.193155 7 H 0.193189 8 H 0.193196 9 C -0.510988 10 H 0.193216 11 H 0.193239 12 H 0.193169 13 C -0.510886 14 H 0.193202 15 H 0.193227 16 H 0.193143 17 P 0.725402 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068605 5 C 0.068671 9 C 0.068636 13 C 0.068685 17 P 0.725402 Electronic spatial extent (au): = 603.3731 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0005 Z= -0.0004 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2632 YY= -31.2650 ZZ= -31.2656 XY= 0.0038 XZ= 0.0003 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0014 YY= -0.0004 ZZ= -0.0010 XY= 0.0038 XZ= 0.0003 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0901 YYY= -0.4719 ZZZ= -0.3964 XYY= 1.4208 XXY= 0.5413 XXZ= -0.0013 XZZ= -1.5077 YZZ= -0.0669 YYZ= 0.3988 XYZ= -1.2182 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.1717 YYYY= -239.7017 ZZZZ= -239.5650 XXXY= 2.4405 XXXZ= -1.9973 YYYX= -1.1739 YYYZ= -5.8803 ZZZX= 2.0353 ZZZY= 5.5580 XXYY= -74.8476 XXZZ= -74.9503 YYZZ= -81.2620 XXYZ= 0.3290 YYXZ= -0.0316 ZZXY= -1.2040 N-N= 2.626167954180D+02 E-N=-1.693449113957D+03 KE= 4.978512815397D+02 1\1\GINC-CX1-15-34-1\FOpt\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\27 -Feb-2014\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\[P(CH3)4]+ Opti mization\\1,1\C,-1.9153672002,0.115010884,-0.0003485102\H,-2.287996534 6,-0.4006065893,0.8887765113\H,-2.287906041,1.1428521526,0.0017544398\ H,-2.2876918467,-0.3970269658,-0.891726551\C,0.5075165778,0.9710387403 ,1.483728289\H,0.1470618315,0.4605847489,2.3808501938\H,1.600750728,0. 9751492821,1.4906048069\H,0.1471729286,2.0031832426,1.4916413024\C,0.5 074632388,-1.5981405244,0.0001397253\H,0.1472442223,-2.1211482564,-0.8 898390401\H,1.6007418304,-1.6069763262,0.0003335288\H,0.1467910465,-2. 1196460299,0.8906955316\C,0.5071984798,0.9714263922,-1.4836687858\H,0. 1463990956,2.0034347422,-1.4912391204\H,1.6004755404,0.976217031,-1.49 13270427\H,0.1463462524,0.4605667026,-2.3803122601\P,-0.0983306495,0.1 148974433,-0.0000630686\\Version=ES64L-G09RevD.01\State=1-A\HF=-500.82 70139\RMSD=2.837e-09\RMSF=9.884e-05\Dipole=-0.0002893,-0.0001075,0.000 0064\Quadrupole=0.0027971,-0.0004764,-0.0023207,-0.0014404,0.0004393,0 .000505\PG=C01 [X(C4H12P1)]\\@ Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 6 minutes 36.8 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 27 14:28:23 2014.