Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/79946/Gau-13924.inp" -scrdir="/home/scan-user-1/run/79946/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 13925. 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 13-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5412447.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- [P(CH3)4]+ ---------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.8084 -0.64865 0. H 0.45173 -1.15305 0.87365 H 0.45172 -1.15305 -0.87365 H 1.8784 -0.64867 0. C 0.80842 1.52923 1.2574 H 1.87842 1.52905 1.2575 H 0.45193 2.5381 1.25731 H 0.45159 1.02495 2.13106 C -1.24492 0.8033 0. H -1.60157 1.81211 0.00002 H -1.60159 0.29892 -0.87366 H -1.60159 0.29888 0.87364 C 0.80842 1.52923 -1.2574 H 1.87842 1.53092 -1.25643 H 0.45335 1.02371 -2.13105 H 0.45017 2.53748 -1.25838 P 0.29508 0.80328 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) 59.9998 estimate D2E/DX2 ! ! D2 D(2,1,17,9) -60.0001 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 179.9999 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 179.9999 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 59.9999 estimate D2E/DX2 ! ! D6 D(3,1,17,13) -60.0001 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -60.0001 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 179.9999 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 59.9999 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9889 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 179.9889 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.0111 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9889 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.0111 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 59.9889 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0111 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 59.9889 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 179.9889 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 179.9988 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 59.9988 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0012 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0012 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 179.9988 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9988 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 59.9988 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.0012 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9988 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -60.1111 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 59.8889 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 179.8889 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 59.8889 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 179.8889 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.1111 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 179.8889 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -60.1111 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.8889 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.808398 -0.648653 0.000000 2 1 0 0.451727 -1.153051 0.873653 3 1 0 0.451723 -1.153052 -0.873650 4 1 0 1.878398 -0.648667 -0.000002 5 6 0 0.808424 1.529235 1.257405 6 1 0 1.878424 1.529052 1.257502 7 1 0 0.451929 2.538101 1.257307 8 1 0 0.451592 1.024949 2.131056 9 6 0 -1.244918 0.803298 0.000000 10 1 0 -1.601572 1.812108 0.000021 11 1 0 -1.601591 0.298917 -0.873662 12 1 0 -1.601591 0.298881 0.873641 13 6 0 0.808424 1.529235 -1.257405 14 1 0 1.878422 1.530916 -1.256427 15 1 0 0.453349 1.023708 -2.131055 16 1 0 0.450174 2.537479 -1.258384 17 15 0 0.295082 0.803279 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 2.732976 3.444314 2.732979 0.000000 6 H 2.732887 3.062105 3.710926 2.514712 1.070000 7 H 3.444314 3.711037 4.262112 3.710947 1.070000 8 H 2.733067 2.514905 3.711058 3.062381 1.070000 9 C 2.514810 2.732979 2.732976 3.444314 2.514809 10 H 3.444314 3.710988 3.710997 4.262112 2.732968 11 H 2.732987 3.062259 2.514818 3.710999 3.444314 12 H 2.732968 2.514800 3.062227 3.710987 2.732987 13 C 2.514809 3.444314 2.732978 2.732976 2.514810 14 H 2.733877 3.711655 3.063605 2.515787 2.732078 15 H 2.732077 3.710330 2.513833 3.060880 3.444314 16 H 3.444313 4.262111 3.710531 3.711451 2.733879 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 3.444314 2.733067 2.732888 0.000000 10 H 3.711031 2.514896 3.062093 1.070000 0.000000 11 H 4.262112 3.711054 3.710931 1.070000 1.747303 12 H 3.710954 3.062393 2.514723 1.070000 1.747303 13 C 2.733068 2.732888 3.444315 2.514809 2.732987 14 H 2.513930 3.060746 3.710376 3.444313 3.710538 15 H 3.710597 3.711386 4.262112 2.733878 3.063619 16 H 3.063741 2.515692 3.711611 2.732078 2.513843 17 P 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732968 3.444314 0.000000 14 H 3.711445 4.262111 1.070000 0.000000 15 H 2.515777 3.711650 1.070000 1.747303 0.000000 16 H 3.060867 3.710335 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 Symmetry turned off by external request. 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 Rotational constants (GHZ): 4.4684125 4.4684121 4.4684107 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 300.4471191338 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 off. 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791738. 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) = -500.625319005 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 1.9996 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.26879 -10.34924 -10.34924 -10.34923 -10.34923 Alpha occ. eigenvalues -- -6.76736 -4.92661 -4.92661 -4.92661 -1.09642 Alpha occ. eigenvalues -- -0.93470 -0.93469 -0.93469 -0.73055 -0.68489 Alpha occ. eigenvalues -- -0.68489 -0.68489 -0.63861 -0.63861 -0.58714 Alpha occ. eigenvalues -- -0.58714 -0.58714 -0.55762 -0.55761 -0.55761 Alpha virt. eigenvalues -- -0.11727 -0.07835 -0.07835 -0.07835 -0.04976 Alpha virt. eigenvalues -- -0.04975 -0.03225 -0.03224 -0.03224 0.03896 Alpha virt. eigenvalues -- 0.03896 0.03896 0.04891 0.04892 0.04892 Alpha virt. eigenvalues -- 0.14086 0.21230 0.21230 0.21231 0.27821 Alpha virt. eigenvalues -- 0.27821 0.34500 0.42845 0.42845 0.42846 Alpha virt. eigenvalues -- 0.49730 0.49731 0.49731 0.52831 0.52831 Alpha virt. eigenvalues -- 0.56858 0.63200 0.63201 0.63201 0.67140 Alpha virt. eigenvalues -- 0.67140 0.67140 0.69104 0.69104 0.69104 Alpha virt. eigenvalues -- 0.72937 0.79137 0.79137 0.79137 0.79610 Alpha virt. eigenvalues -- 0.79611 1.08407 1.08407 1.08408 1.15483 Alpha virt. eigenvalues -- 1.23950 1.23952 1.23952 1.25955 1.25955 Alpha virt. eigenvalues -- 1.25955 1.41670 1.41670 1.64622 1.64623 Alpha virt. eigenvalues -- 1.64623 1.83553 1.83553 1.83553 1.84303 Alpha virt. eigenvalues -- 1.89005 1.89005 1.89005 1.93953 1.93953 Alpha virt. eigenvalues -- 1.94379 1.94379 1.94379 1.99399 2.16299 Alpha virt. eigenvalues -- 2.16300 2.16300 2.19406 2.19406 2.19407 Alpha virt. eigenvalues -- 2.35145 2.35145 2.35145 2.35813 2.35814 Alpha virt. eigenvalues -- 2.50144 2.50145 2.50145 2.52015 2.68216 Alpha virt. eigenvalues -- 2.68217 2.69662 2.69662 2.69662 2.77095 Alpha virt. eigenvalues -- 2.77095 2.77096 3.00675 3.09278 3.09278 Alpha virt. eigenvalues -- 3.09278 3.24574 3.24574 3.24574 3.26425 Alpha virt. eigenvalues -- 3.26425 3.26425 3.36259 3.36259 3.45618 Alpha virt. eigenvalues -- 4.37818 4.37819 4.37819 4.39350 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121930 0.380889 0.380900 0.380884 -0.075309 -0.007334 2 H 0.380889 0.474674 -0.010416 -0.010421 -0.007331 -0.000402 3 H 0.380900 -0.010416 0.474681 -0.010421 0.005104 0.000108 4 H 0.380884 -0.010421 -0.010421 0.474676 -0.007338 0.000902 5 C -0.075309 -0.007331 0.005104 -0.007338 5.121806 0.380907 6 H -0.007334 -0.000402 0.000108 0.000902 0.380907 0.474713 7 H 0.005104 0.000108 -0.000137 0.000108 0.380885 -0.010420 8 H -0.007338 0.000901 0.000108 -0.000401 0.380903 -0.010423 9 C -0.075284 -0.007340 -0.007333 0.005104 -0.075311 0.005105 10 H 0.005103 0.000108 0.000108 -0.000137 -0.007335 0.000108 11 H -0.007338 -0.000401 0.000901 0.000108 0.005104 -0.000137 12 H -0.007332 0.000901 -0.000401 0.000108 -0.007336 0.000108 13 C -0.075308 0.005104 -0.007342 -0.007330 -0.075324 -0.007339 14 H -0.007328 0.000107 -0.000399 0.000898 -0.007341 0.000904 15 H -0.007340 0.000109 0.000905 -0.000404 0.005104 0.000108 16 H 0.005104 -0.000137 0.000108 0.000108 -0.007329 -0.000398 17 P 0.422812 -0.024370 -0.024385 -0.024346 0.422761 -0.024390 7 8 9 10 11 12 1 C 0.005104 -0.007338 -0.075284 0.005103 -0.007338 -0.007332 2 H 0.000108 0.000901 -0.007340 0.000108 -0.000401 0.000901 3 H -0.000137 0.000108 -0.007333 0.000108 0.000901 -0.000401 4 H 0.000108 -0.000401 0.005104 -0.000137 0.000108 0.000108 5 C 0.380885 0.380903 -0.075311 -0.007335 0.005104 -0.007336 6 H -0.010420 -0.010423 0.005105 0.000108 -0.000137 0.000108 7 H 0.474699 -0.010422 -0.007336 0.000902 0.000108 -0.000401 8 H -0.010422 0.474720 -0.007329 -0.000401 0.000108 0.000903 9 C -0.007336 -0.007329 5.121864 0.380895 0.380905 0.380916 10 H 0.000902 -0.000401 0.380895 0.474721 -0.010424 -0.010424 11 H 0.000108 0.000108 0.380905 -0.010424 0.474711 -0.010418 12 H -0.000401 0.000903 0.380916 -0.010424 -0.010418 0.474718 13 C -0.007330 0.005104 -0.075310 -0.007342 -0.007326 0.005104 14 H -0.000404 0.000109 0.005104 0.000108 0.000108 -0.000137 15 H 0.000108 -0.000137 -0.007326 -0.000399 0.000899 0.000107 16 H 0.000899 0.000107 -0.007342 0.000906 -0.000404 0.000109 17 P -0.024349 -0.024378 0.422672 -0.024361 -0.024379 -0.024395 13 14 15 16 17 1 C -0.075308 -0.007328 -0.007340 0.005104 0.422812 2 H 0.005104 0.000107 0.000109 -0.000137 -0.024370 3 H -0.007342 -0.000399 0.000905 0.000108 -0.024385 4 H -0.007330 0.000898 -0.000404 0.000108 -0.024346 5 C -0.075324 -0.007341 0.005104 -0.007329 0.422761 6 H -0.007339 0.000904 0.000108 -0.000398 -0.024390 7 H -0.007330 -0.000404 0.000108 0.000899 -0.024349 8 H 0.005104 0.000109 -0.000137 0.000107 -0.024378 9 C -0.075310 0.005104 -0.007326 -0.007342 0.422672 10 H -0.007342 0.000108 -0.000399 0.000906 -0.024361 11 H -0.007326 0.000108 0.000899 -0.000404 -0.024379 12 H 0.005104 -0.000137 0.000107 0.000109 -0.024395 13 C 5.121808 0.380896 0.380903 0.380896 0.422760 14 H 0.380896 0.474705 -0.010423 -0.010420 -0.024374 15 H 0.380903 -0.010423 0.474720 -0.010422 -0.024379 16 H 0.380896 -0.010420 -0.010422 0.474706 -0.024364 17 P 0.422760 -0.024374 -0.024379 -0.024364 13.245334 Mulliken charges: 1 1 C -0.432816 2 H 0.197915 3 H 0.197909 4 H 0.197901 5 C -0.432621 6 H 0.197879 7 H 0.197879 8 H 0.197866 9 C -0.432654 10 H 0.197864 11 H 0.197875 12 H 0.197869 13 C -0.432623 14 H 0.197886 15 H 0.197866 16 H 0.197874 17 P 0.356131 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.160910 5 C 0.161004 9 C 0.160954 13 C 0.161002 17 P 0.356131 Electronic spatial extent (au): = 602.8474 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4174 Y= 3.8583 Z= 0.0000 Tot= 4.1105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4418 YY= -28.7605 ZZ= -31.8599 XY= 1.1386 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7544 YY= 1.9269 ZZ= -1.1725 XY= 1.1386 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.7229 YYY= -73.3305 ZZZ= 0.0000 XYY= -9.1662 XXY= -25.2534 XXZ= 0.0023 XZZ= -10.0789 YZZ= -26.5529 YYZ= -0.0023 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -199.4754 YYYY= -304.9385 ZZZZ= -186.6579 XXXY= -21.4563 XXXZ= 0.0069 YYYX= -26.3768 YYYZ= -0.0072 ZZZX= -0.0072 ZZZY= 0.0051 XXYY= -87.8616 XXZZ= -67.5873 YYZZ= -84.3149 XXYZ= -0.0011 YYXZ= 0.0030 ZZXY= -5.2853 N-N= 3.004471191338D+02 E-N=-1.770961463485D+03 KE= 5.008178447240D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.064774962 -0.183135662 0.000003164 2 1 -0.001230233 -0.016071460 0.011230975 3 1 -0.001233910 -0.016071988 -0.011226677 4 1 0.017135308 -0.009505738 -0.000001680 5 6 0.064747695 0.091499657 0.158584885 6 1 0.017104977 0.004805657 0.008265120 7 1 -0.001248680 0.017766893 0.008226293 8 1 -0.001245265 -0.001720141 0.019450248 9 6 -0.194410732 0.000038219 -0.000002928 10 1 -0.014547915 0.012995449 0.000001552 11 1 -0.014597626 -0.006523353 -0.011245375 12 1 -0.014596539 -0.006527106 0.011241287 13 6 0.064753112 0.091496867 -0.158584438 14 1 0.017105589 0.004819125 -0.008257962 15 1 -0.001230423 -0.001729897 -0.019450482 16 1 -0.001261106 0.017760177 -0.008233513 17 15 -0.000019212 0.000103300 -0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.194410732 RMS 0.055228774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.238411230 RMS 0.053284111 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=-2.60671103D-01 EMin= 4.60355373D-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)= 0.07364663 RMS(Int)= 0.00007488 Iteration 2 RMS(Cart)= 0.00006001 RMS(Int)= 0.00004439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01716 0.00000 0.01494 0.01494 2.03695 R2 2.02201 0.01716 0.00000 0.01494 0.01494 2.03695 R3 2.02201 0.01713 0.00000 0.01492 0.01492 2.03692 R4 2.91018 0.23841 0.00000 0.14460 0.14460 3.05477 R5 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R6 2.02201 0.01716 0.00000 0.01495 0.01495 2.03695 R7 2.02201 0.01711 0.00000 0.01490 0.01490 2.03690 R8 2.91018 0.23825 0.00000 0.14450 0.14450 3.05467 R9 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R10 2.02201 0.01712 0.00000 0.01491 0.01491 2.03692 R11 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R12 2.91018 0.23815 0.00000 0.14444 0.14444 3.05462 R13 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R14 2.02201 0.01711 0.00000 0.01490 0.01490 2.03690 R15 2.02201 0.01716 0.00000 0.01495 0.01495 2.03695 R16 2.91018 0.23825 0.00000 0.14450 0.14450 3.05467 A1 1.91063 -0.00969 0.00000 -0.01271 -0.01279 1.89785 A2 1.91063 -0.00963 0.00000 -0.01262 -0.01270 1.89793 A3 1.91063 0.00968 0.00000 0.01268 0.01260 1.92323 A4 1.91063 -0.00963 0.00000 -0.01262 -0.01270 1.89793 A5 1.91063 0.00968 0.00000 0.01268 0.01260 1.92323 A6 1.91063 0.00960 0.00000 0.01258 0.01250 1.92313 A7 1.91063 -0.00964 0.00000 -0.01263 -0.01271 1.89792 A8 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A9 1.91063 0.00969 0.00000 0.01270 0.01262 1.92325 A10 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A11 1.91063 0.00959 0.00000 0.01256 0.01248 1.92311 A12 1.91063 0.00959 0.00000 0.01256 0.01248 1.92311 A13 1.91063 -0.00950 0.00000 -0.01245 -0.01253 1.89810 A14 1.91063 -0.00950 0.00000 -0.01245 -0.01253 1.89810 A15 1.91063 0.00946 0.00000 0.01239 0.01231 1.92294 A16 1.91063 -0.00955 0.00000 -0.01251 -0.01259 1.89804 A17 1.91063 0.00955 0.00000 0.01251 0.01243 1.92306 A18 1.91063 0.00955 0.00000 0.01251 0.01243 1.92306 A19 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A20 1.91063 -0.00964 0.00000 -0.01263 -0.01271 1.89792 A21 1.91063 0.00969 0.00000 0.01270 0.01262 1.92325 A22 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A23 1.91063 0.00959 0.00000 0.01256 0.01248 1.92311 A24 1.91063 0.00959 0.00000 0.01256 0.01247 1.92311 A25 1.91063 0.00002 0.00000 0.00003 0.00003 1.91067 A26 1.91063 0.00001 0.00000 0.00001 0.00001 1.91064 A27 1.91063 0.00002 0.00000 0.00003 0.00003 1.91067 A28 1.91063 -0.00003 0.00000 -0.00005 -0.00005 1.91058 A29 1.91063 0.00001 0.00000 0.00002 0.00002 1.91065 A30 1.91063 -0.00003 0.00000 -0.00005 -0.00005 1.91058 D1 1.04719 -0.00001 0.00000 -0.00002 -0.00002 1.04717 D2 -1.04720 0.00001 0.00000 0.00001 0.00001 -1.04719 D3 3.14159 0.00003 0.00000 0.00004 0.00004 -3.14155 D4 3.14159 -0.00003 0.00000 -0.00005 -0.00005 3.14154 D5 1.04720 -0.00001 0.00000 -0.00002 -0.00002 1.04718 D6 -1.04720 0.00001 0.00000 0.00002 0.00002 -1.04718 D7 -1.04720 -0.00002 0.00000 -0.00003 -0.00003 -1.04723 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.04720 0.00002 0.00000 0.00003 0.00003 1.04723 D10 1.04700 0.00002 0.00000 0.00004 0.00004 1.04704 D11 3.14140 0.00003 0.00000 0.00004 0.00004 3.14144 D12 -1.04739 -0.00002 0.00000 -0.00003 -0.00003 -1.04743 D13 3.14140 0.00002 0.00000 0.00004 0.00004 3.14144 D14 -1.04739 0.00003 0.00000 0.00004 0.00004 -1.04735 D15 1.04700 -0.00002 0.00000 -0.00004 -0.00004 1.04697 D16 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D17 1.04700 0.00000 0.00000 0.00000 0.00000 1.04701 D18 3.14140 -0.00005 0.00000 -0.00008 -0.00008 3.14132 D19 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D20 1.04718 -0.00001 0.00000 -0.00002 -0.00002 1.04716 D21 -1.04722 0.00001 0.00000 0.00002 0.00002 -1.04720 D22 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D23 3.14157 -0.00001 0.00000 -0.00002 -0.00002 3.14155 D24 1.04718 0.00001 0.00000 0.00002 0.00002 1.04719 D25 1.04718 0.00000 0.00000 0.00000 0.00000 1.04717 D26 -1.04722 -0.00001 0.00000 -0.00002 -0.00002 -1.04724 D27 3.14157 0.00001 0.00000 0.00001 0.00001 3.14159 D28 -1.04914 -0.00002 0.00000 -0.00003 -0.00003 -1.04916 D29 1.04526 0.00003 0.00000 0.00005 0.00005 1.04531 D30 3.13965 -0.00002 0.00000 -0.00003 -0.00003 3.13962 D31 1.04526 0.00001 0.00000 0.00001 0.00001 1.04527 D32 3.13965 0.00005 0.00000 0.00009 0.00009 3.13974 D33 -1.04914 0.00001 0.00000 0.00001 0.00001 -1.04913 D34 3.13965 -0.00002 0.00000 -0.00002 -0.00002 3.13963 D35 -1.04914 0.00003 0.00000 0.00005 0.00005 -1.04909 D36 1.04526 -0.00002 0.00000 -0.00003 -0.00003 1.04523 Item Value Threshold Converged? Maximum Force 0.238411 0.000450 NO RMS Force 0.053284 0.000300 NO Maximum Displacement 0.173238 0.001800 NO RMS Displacement 0.073653 0.001200 NO Predicted change in Energy=-1.158168D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833879 -0.720817 0.000001 2 1 0 0.480982 -1.240214 0.876115 3 1 0 0.480975 -1.240218 -0.876106 4 1 0 1.911688 -0.734327 -0.000003 5 6 0 0.833871 1.565289 1.319846 6 1 0 1.911669 1.571937 1.331749 7 1 0 0.481080 2.583765 1.331383 8 1 0 0.480740 1.066311 2.207626 9 6 0 -1.321343 0.803338 -0.000001 10 1 0 -1.693076 1.815094 0.000022 11 1 0 -1.693264 0.297524 -0.876170 12 1 0 -1.693265 0.297484 0.876143 13 6 0 0.833872 1.565288 -1.319847 14 1 0 1.911669 1.573795 -1.330677 15 1 0 0.482494 1.065074 -2.207626 16 1 0 0.479331 2.583143 -1.332455 17 15 0 0.295091 0.803268 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077908 0.000000 3 H 1.077907 1.752222 0.000000 4 H 1.077893 1.752262 1.752262 0.000000 5 C 2.639748 2.862215 3.580170 2.862153 0.000000 6 H 2.862150 3.187893 3.850939 2.663159 1.077884 7 H 3.580127 3.850985 4.415411 3.850839 1.077910 8 H 2.862192 2.663265 3.850907 3.188030 1.077884 9 C 2.639703 2.862178 2.862173 3.580070 2.639605 10 H 3.579992 3.850841 3.850848 4.415186 2.861783 11 H 2.862018 3.187866 2.663075 3.850723 3.579962 12 H 2.861996 2.663056 3.187825 3.850708 2.861925 13 C 2.639749 3.580171 2.862221 2.862150 2.639693 14 H 2.863141 3.851680 3.189387 2.664230 2.861292 15 H 2.861205 3.850171 2.662202 3.186540 3.580048 16 H 3.580125 4.415410 3.850500 3.851322 2.862941 17 P 1.616517 2.231132 2.231132 2.231049 1.616464 6 7 8 9 10 6 H 0.000000 7 H 1.752250 0.000000 8 H 1.752250 1.752275 0.000000 9 C 3.580037 2.862032 2.861865 0.000000 10 H 3.850560 2.662768 3.187423 1.077884 0.000000 11 H 4.415266 3.850709 3.850601 1.077889 1.752349 12 H 3.850631 3.187805 2.662750 1.077888 1.752349 13 C 2.862280 2.861953 3.580048 2.639604 2.861804 14 H 2.662426 3.186406 3.850284 3.580037 3.850087 15 H 3.850536 3.851104 4.415253 2.862855 3.188940 16 H 3.189375 2.663838 3.851358 2.861042 2.661718 17 P 2.231083 2.230996 2.230980 1.616434 2.230829 11 12 13 14 15 11 H 0.000000 12 H 1.752313 0.000000 13 C 2.861903 3.579961 0.000000 14 H 3.851102 4.415265 1.077885 0.000000 15 H 2.663800 3.851331 1.077884 1.752249 0.000000 16 H 3.186286 3.849976 1.077909 1.752250 1.752275 17 P 2.230920 2.230920 1.616464 2.231084 2.230981 16 17 16 H 0.000000 17 P 2.230995 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0841784 4.0840261 4.0838099 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 288.4801138216 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 off. 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= -0.000008 -0.000007 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791738. 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) = -500.737325108 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037270798 -0.105348134 0.000003022 2 1 -0.001264436 -0.009920640 0.007779436 3 1 -0.001267195 -0.009921312 -0.007777325 4 1 0.011441498 -0.005400071 -0.000001012 5 6 0.037249953 0.052638384 0.091221894 6 1 0.011409587 0.002747316 0.004658486 7 1 -0.001267020 0.011670779 0.004689882 8 1 -0.001276473 -0.001790619 0.012417027 9 6 -0.111848552 0.000022601 -0.000002879 10 1 -0.008850100 0.008954726 0.000000841 11 1 -0.008846877 -0.004506250 -0.007778540 12 1 -0.008845953 -0.004509003 0.007776573 13 6 0.037255005 0.052635692 -0.091221474 14 1 0.011409699 0.002755477 -0.004654293 15 1 -0.001266961 -0.001796497 -0.012416762 16 1 -0.001275732 0.011667160 -0.004694348 17 15 -0.000027240 0.000100391 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.111848552 RMS 0.031891765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.138515135 RMS 0.031018296 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)= 0.10802126 RMS(Int)= 0.01970780 Iteration 2 RMS(Cart)= 0.03938650 RMS(Int)= 0.00024857 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00024857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03695 0.01152 0.02989 0.00000 0.02989 2.06684 R2 2.03695 0.01152 0.02988 0.00000 0.02988 2.06683 R3 2.03692 0.01150 0.02983 0.00000 0.02983 2.06676 R4 3.05477 0.13852 0.28919 0.00000 0.28919 3.34397 R5 2.03691 0.01148 0.02980 0.00000 0.02980 2.06670 R6 2.03695 0.01149 0.02989 0.00000 0.02989 2.06685 R7 2.03690 0.01147 0.02980 0.00000 0.02980 2.06670 R8 3.05467 0.13839 0.28899 0.00000 0.28899 3.34367 R9 2.03691 0.01147 0.02980 0.00000 0.02980 2.06671 R10 2.03692 0.01149 0.02982 0.00000 0.02982 2.06673 R11 2.03691 0.01149 0.02981 0.00000 0.02981 2.06673 R12 3.05462 0.13839 0.28888 0.00000 0.28888 3.34349 R13 2.03691 0.01148 0.02980 0.00000 0.02980 2.06671 R14 2.03690 0.01147 0.02980 0.00000 0.02980 2.06670 R15 2.03695 0.01149 0.02989 0.00000 0.02989 2.06684 R16 3.05467 0.13839 0.28899 0.00000 0.28899 3.34367 A1 1.89785 -0.00538 -0.02558 0.00000 -0.02602 1.87182 A2 1.89793 -0.00536 -0.02541 0.00000 -0.02586 1.87207 A3 1.92323 0.00523 0.02520 0.00000 0.02472 1.94795 A4 1.89793 -0.00536 -0.02541 0.00000 -0.02585 1.87208 A5 1.92323 0.00523 0.02520 0.00000 0.02472 1.94795 A6 1.92313 0.00522 0.02500 0.00000 0.02452 1.94766 A7 1.89792 -0.00537 -0.02543 0.00000 -0.02588 1.87204 A8 1.89795 -0.00533 -0.02536 0.00000 -0.02581 1.87214 A9 1.92325 0.00522 0.02524 0.00000 0.02476 1.94801 A10 1.89796 -0.00535 -0.02535 0.00000 -0.02579 1.87217 A11 1.92311 0.00524 0.02495 0.00000 0.02448 1.94759 A12 1.92311 0.00518 0.02496 0.00000 0.02448 1.94760 A13 1.89810 -0.00530 -0.02506 0.00000 -0.02550 1.87261 A14 1.89810 -0.00530 -0.02506 0.00000 -0.02549 1.87261 A15 1.92294 0.00517 0.02462 0.00000 0.02416 1.94710 A16 1.89804 -0.00530 -0.02519 0.00000 -0.02562 1.87242 A17 1.92306 0.00517 0.02486 0.00000 0.02439 1.94745 A18 1.92306 0.00516 0.02486 0.00000 0.02439 1.94745 A19 1.89795 -0.00533 -0.02537 0.00000 -0.02581 1.87214 A20 1.89792 -0.00537 -0.02543 0.00000 -0.02587 1.87204 A21 1.92325 0.00522 0.02524 0.00000 0.02476 1.94802 A22 1.89796 -0.00535 -0.02535 0.00000 -0.02578 1.87218 A23 1.92311 0.00518 0.02496 0.00000 0.02449 1.94760 A24 1.92311 0.00524 0.02495 0.00000 0.02447 1.94758 A25 1.91067 0.00001 0.00007 0.00000 0.00007 1.91073 A26 1.91064 -0.00002 0.00002 0.00000 0.00002 1.91066 A27 1.91067 0.00001 0.00007 0.00000 0.00007 1.91074 A28 1.91058 0.00001 -0.00010 0.00000 -0.00010 1.91049 A29 1.91065 -0.00001 0.00004 0.00000 0.00004 1.91069 A30 1.91058 0.00001 -0.00010 0.00000 -0.00010 1.91049 D1 1.04717 0.00001 -0.00004 0.00000 -0.00004 1.04713 D2 -1.04719 0.00000 0.00002 0.00000 0.00002 -1.04717 D3 -3.14155 0.00000 0.00009 0.00000 0.00009 -3.14147 D4 3.14154 -0.00001 -0.00010 0.00000 -0.00010 3.14144 D5 1.04718 -0.00001 -0.00003 0.00000 -0.00003 1.04715 D6 -1.04718 -0.00001 0.00003 0.00000 0.00003 -1.04715 D7 -1.04723 0.00000 -0.00007 0.00000 -0.00007 -1.04730 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D9 1.04723 0.00000 0.00006 0.00000 0.00006 1.04729 D10 1.04704 0.00002 0.00008 0.00000 0.00008 1.04712 D11 3.14144 0.00001 0.00009 0.00000 0.00009 3.14153 D12 -1.04743 0.00001 -0.00007 0.00000 -0.00007 -1.04749 D13 3.14144 0.00002 0.00008 0.00000 0.00008 3.14152 D14 -1.04735 0.00000 0.00008 0.00000 0.00008 -1.04726 D15 1.04697 0.00001 -0.00007 0.00000 -0.00007 1.04690 D16 -1.04739 0.00001 0.00000 0.00000 -0.00001 -1.04740 D17 1.04701 0.00000 0.00000 0.00000 0.00000 1.04701 D18 3.14132 0.00000 -0.00015 0.00000 -0.00015 3.14117 D19 3.14157 0.00000 0.00000 0.00000 0.00000 3.14156 D20 1.04716 0.00000 -0.00004 0.00000 -0.00004 1.04712 D21 -1.04720 0.00000 0.00003 0.00000 0.00003 -1.04717 D22 -1.04722 0.00000 0.00000 0.00000 -0.00001 -1.04723 D23 3.14155 0.00000 -0.00004 0.00000 -0.00004 3.14151 D24 1.04719 0.00000 0.00003 0.00000 0.00003 1.04722 D25 1.04717 0.00000 -0.00001 0.00000 -0.00001 1.04717 D26 -1.04724 -0.00001 -0.00004 0.00000 -0.00004 -1.04728 D27 3.14159 0.00000 0.00003 0.00000 0.00003 -3.14157 D28 -1.04916 -0.00002 -0.00005 0.00000 -0.00005 -1.04922 D29 1.04531 -0.00001 0.00009 0.00000 0.00009 1.04540 D30 3.13962 0.00000 -0.00006 0.00000 -0.00006 3.13956 D31 1.04527 0.00000 0.00003 0.00000 0.00003 1.04530 D32 3.13974 0.00000 0.00018 0.00000 0.00018 3.13992 D33 -1.04913 0.00001 0.00002 0.00000 0.00002 -1.04910 D34 3.13963 -0.00001 -0.00005 0.00000 -0.00005 3.13958 D35 -1.04909 0.00000 0.00010 0.00000 0.00010 -1.04899 D36 1.04523 0.00000 -0.00006 0.00000 -0.00006 1.04517 Item Value Threshold Converged? Maximum Force 0.138515 0.000450 NO RMS Force 0.031018 0.000300 NO Maximum Displacement 0.346264 0.001800 NO RMS Displacement 0.147228 0.001200 NO Predicted change in Energy=-4.726938D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.884847 -0.865154 0.000004 2 1 0 0.539695 -1.414367 0.880610 3 1 0 0.539681 -1.414376 -0.880588 4 1 0 1.977774 -0.905717 -0.000003 5 6 0 0.884763 1.637394 1.444732 6 1 0 1.977649 1.657739 1.480299 7 1 0 0.539570 2.674635 1.479592 8 1 0 0.539222 1.149311 2.360400 9 6 0 -1.474179 0.803425 -0.000004 10 1 0 -1.875972 1.820598 0.000022 11 1 0 -1.876499 0.294991 -0.880766 12 1 0 -1.876500 0.294944 0.880728 13 6 0 0.884766 1.637393 -1.444733 14 1 0 1.977650 1.659583 -1.479236 15 1 0 0.540970 1.148082 -2.360402 16 1 0 0.537834 2.674015 -1.480655 17 15 0 0.295122 0.803238 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093724 0.000000 3 H 1.093721 1.761198 0.000000 4 H 1.093680 1.761328 1.761328 0.000000 5 C 2.889635 3.122587 3.852207 3.122395 0.000000 6 H 3.122576 3.444586 4.132727 2.960170 1.093653 7 H 3.852078 4.132640 4.721278 4.132379 1.093729 8 H 3.122338 2.960105 4.132372 3.444427 1.093651 9 C 2.889492 3.122462 3.122452 3.851902 2.889182 10 H 3.851673 4.132297 4.132301 4.720609 3.121283 11 H 3.121974 3.444175 2.959706 4.131932 3.851565 12 H 3.121944 2.959685 3.444116 4.131913 3.121674 13 C 2.889638 3.852212 3.122602 3.122390 2.889465 14 H 3.123567 4.133492 3.446065 2.961232 3.121615 15 H 3.121360 4.131623 2.959062 3.442961 3.851839 16 H 3.852076 4.721276 4.132194 4.132825 3.122952 17 P 1.769550 2.398554 2.398553 2.398300 1.769391 6 7 8 9 10 6 H 0.000000 7 H 1.761292 0.000000 8 H 1.761291 1.761374 0.000000 9 C 3.851787 3.121829 3.121687 0.000000 10 H 4.131360 2.958606 3.443134 1.093653 0.000000 11 H 4.720822 4.131753 4.131674 1.093668 1.761609 12 H 4.131726 3.443684 2.958899 1.093665 1.761608 13 C 3.122598 3.121971 3.851839 2.889181 3.121306 14 H 2.959536 3.442828 4.131859 3.851786 4.130923 15 H 4.132165 4.132302 4.720803 3.122674 3.444631 16 H 3.445741 2.960248 4.132606 3.120838 2.957564 17 P 2.398407 2.398140 2.398091 1.769301 2.397638 11 12 13 14 15 11 H 0.000000 12 H 1.761494 0.000000 13 C 3.121648 3.851561 0.000000 14 H 4.132159 4.720820 1.093654 0.000000 15 H 2.959940 4.132424 1.093651 1.761289 0.000000 16 H 3.442183 4.130995 1.093726 1.761290 1.761373 17 P 2.397916 2.397913 1.769391 2.398409 2.398094 16 17 16 H 0.000000 17 P 2.398135 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4487914 3.4484247 3.4478910 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 267.4188263569 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 off. 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= -0.000006 -0.000020 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791738. 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) = -500.822930221 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008443094 -0.023852011 0.000003065 2 1 -0.001355855 0.001823314 0.001203433 3 1 -0.001357518 0.001822460 -0.001204103 4 1 0.000577915 0.002509523 -0.000000423 5 6 0.008411978 0.011931344 0.020624461 6 1 0.000600893 -0.001234399 -0.002200914 7 1 -0.001348696 0.000102412 -0.002144853 8 1 -0.001372219 -0.001961167 -0.000968879 9 6 -0.025242275 -0.000017842 -0.000003025 10 1 0.002097827 0.001334669 0.000000400 11 1 0.002148297 -0.000675428 -0.001192891 12 1 0.002148139 -0.000677025 0.001193471 13 6 0.008416564 0.011928032 -0.020624385 14 1 0.000600986 -0.001236687 0.002199327 15 1 -0.001374606 -0.001959837 0.000969030 16 1 -0.001347425 0.000104536 0.002146282 17 15 -0.000047098 0.000058105 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.025242275 RMS 0.007185277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018848008 RMS 0.004369479 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 0.08282 Eigenvalues --- 0.08282 0.08283 0.08283 0.08284 0.08284 Eigenvalues --- 0.08286 0.08287 0.08310 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 0.16258 0.16259 0.16449 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37568 0.41175 0.64821 0.64821 0.64821 RFO step: Lambda=-1.74173447D-03 EMin= 4.60355373D-02 Quartic linear search produced a step of 0.22311. Iteration 1 RMS(Cart)= 0.02494448 RMS(Int)= 0.00013869 Iteration 2 RMS(Cart)= 0.00013124 RMS(Int)= 0.00008679 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06684 0.00048 0.00667 -0.00199 0.00468 2.07152 R2 2.06683 0.00049 0.00667 -0.00198 0.00468 2.07152 R3 2.06676 0.00048 0.00666 -0.00199 0.00466 2.07142 R4 3.34397 0.01879 0.06452 0.00848 0.07300 3.41697 R5 2.06670 0.00051 0.00665 -0.00189 0.00476 2.07146 R6 2.06685 0.00045 0.00667 -0.00207 0.00460 2.07145 R7 2.06670 0.00050 0.00665 -0.00192 0.00472 2.07142 R8 3.34367 0.01876 0.06448 0.00846 0.07294 3.41661 R9 2.06671 0.00048 0.00665 -0.00199 0.00466 2.07136 R10 2.06673 0.00048 0.00665 -0.00198 0.00467 2.07141 R11 2.06673 0.00048 0.00665 -0.00198 0.00468 2.07140 R12 3.34349 0.01885 0.06445 0.00861 0.07307 3.41656 R13 2.06671 0.00051 0.00665 -0.00189 0.00476 2.07146 R14 2.06670 0.00050 0.00665 -0.00192 0.00472 2.07142 R15 2.06684 0.00045 0.00667 -0.00207 0.00460 2.07145 R16 3.34367 0.01876 0.06448 0.00846 0.07294 3.41661 A1 1.87182 0.00261 -0.00581 0.02133 0.01536 1.88718 A2 1.87207 0.00260 -0.00577 0.02115 0.01522 1.88729 A3 1.94795 -0.00242 0.00551 -0.01970 -0.01435 1.93360 A4 1.87208 0.00260 -0.00577 0.02115 0.01522 1.88730 A5 1.94795 -0.00242 0.00552 -0.01970 -0.01435 1.93360 A6 1.94766 -0.00242 0.00547 -0.01976 -0.01446 1.93320 A7 1.87204 0.00259 -0.00577 0.02106 0.01513 1.88717 A8 1.87214 0.00262 -0.00576 0.02129 0.01537 1.88751 A9 1.94801 -0.00246 0.00552 -0.02002 -0.01466 1.93335 A10 1.87217 0.00259 -0.00575 0.02119 0.01528 1.88746 A11 1.94759 -0.00237 0.00546 -0.01933 -0.01403 1.93355 A12 1.94760 -0.00243 0.00546 -0.01975 -0.01445 1.93315 A13 1.87261 0.00254 -0.00569 0.02075 0.01491 1.88751 A14 1.87261 0.00254 -0.00569 0.02075 0.01491 1.88752 A15 1.94710 -0.00232 0.00539 -0.01902 -0.01379 1.93331 A16 1.87242 0.00259 -0.00572 0.02106 0.01518 1.88760 A17 1.94745 -0.00241 0.00544 -0.01960 -0.01432 1.93313 A18 1.94745 -0.00241 0.00544 -0.01960 -0.01432 1.93313 A19 1.87214 0.00262 -0.00576 0.02129 0.01537 1.88750 A20 1.87204 0.00259 -0.00577 0.02106 0.01513 1.88717 A21 1.94802 -0.00246 0.00552 -0.02002 -0.01466 1.93336 A22 1.87218 0.00259 -0.00575 0.02119 0.01528 1.88746 A23 1.94760 -0.00243 0.00546 -0.01975 -0.01445 1.93315 A24 1.94758 -0.00237 0.00546 -0.01933 -0.01404 1.93355 A25 1.91073 -0.00002 0.00001 -0.00031 -0.00029 1.91044 A26 1.91066 -0.00001 0.00000 -0.00003 -0.00002 1.91064 A27 1.91074 -0.00002 0.00002 -0.00031 -0.00029 1.91044 A28 1.91049 0.00003 -0.00002 0.00039 0.00037 1.91086 A29 1.91069 -0.00002 0.00001 -0.00014 -0.00013 1.91056 A30 1.91049 0.00003 -0.00002 0.00039 0.00037 1.91086 D1 1.04713 0.00002 -0.00001 0.00018 0.00017 1.04730 D2 -1.04717 -0.00001 0.00000 -0.00010 -0.00009 -1.04726 D3 -3.14147 -0.00003 0.00002 -0.00037 -0.00035 3.14137 D4 3.14144 0.00003 -0.00002 0.00035 0.00033 -3.14141 D5 1.04715 0.00001 -0.00001 0.00008 0.00007 1.04722 D6 -1.04715 -0.00002 0.00001 -0.00020 -0.00019 -1.04734 D7 -1.04730 0.00002 -0.00002 0.00027 0.00025 -1.04705 D8 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D9 1.04729 -0.00002 0.00001 -0.00028 -0.00027 1.04702 D10 1.04712 -0.00001 0.00002 -0.00006 -0.00005 1.04708 D11 3.14153 -0.00001 0.00002 -0.00005 -0.00003 3.14150 D12 -1.04749 0.00004 -0.00002 0.00059 0.00057 -1.04692 D13 3.14152 -0.00002 0.00002 -0.00019 -0.00017 3.14135 D14 -1.04726 -0.00002 0.00002 -0.00017 -0.00015 -1.04741 D15 1.04690 0.00003 -0.00002 0.00046 0.00045 1.04735 D16 -1.04740 0.00000 0.00000 0.00005 0.00005 -1.04735 D17 1.04701 0.00000 0.00000 0.00007 0.00007 1.04708 D18 3.14117 0.00005 -0.00003 0.00071 0.00067 -3.14135 D19 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14156 D20 1.04712 0.00001 -0.00001 0.00015 0.00014 1.04726 D21 -1.04717 -0.00001 0.00001 -0.00016 -0.00015 -1.04732 D22 -1.04723 0.00000 0.00000 0.00000 0.00000 -1.04723 D23 3.14151 0.00001 -0.00001 0.00015 0.00014 -3.14153 D24 1.04722 -0.00001 0.00001 -0.00016 -0.00015 1.04707 D25 1.04717 0.00000 0.00000 -0.00001 -0.00001 1.04715 D26 -1.04728 0.00001 -0.00001 0.00014 0.00013 -1.04715 D27 -3.14157 -0.00001 0.00001 -0.00017 -0.00016 3.14146 D28 -1.04922 0.00001 -0.00001 0.00015 0.00014 -1.04908 D29 1.04540 -0.00004 0.00002 -0.00050 -0.00048 1.04492 D30 3.13956 0.00001 -0.00001 0.00013 0.00012 3.13968 D31 1.04530 0.00000 0.00001 0.00003 0.00004 1.04534 D32 3.13992 -0.00005 0.00004 -0.00062 -0.00058 3.13934 D33 -1.04910 0.00001 0.00001 0.00001 0.00002 -1.04908 D34 3.13958 0.00002 -0.00001 0.00027 0.00025 3.13983 D35 -1.04899 -0.00003 0.00002 -0.00038 -0.00036 -1.04935 D36 1.04517 0.00002 -0.00001 0.00025 0.00024 1.04541 Item Value Threshold Converged? Maximum Force 0.018848 0.000450 NO RMS Force 0.004369 0.000300 NO Maximum Displacement 0.073693 0.001800 NO RMS Displacement 0.024845 0.001200 NO Predicted change in Energy=-1.880385D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.897640 -0.901265 0.000009 2 1 0 0.544288 -1.438864 0.887583 3 1 0 0.544261 -1.438881 -0.887542 4 1 0 1.993510 -0.925918 -0.000004 5 6 0 0.897776 1.655595 1.476180 6 1 0 1.993667 1.667910 1.497585 7 1 0 0.544562 2.693061 1.497985 8 1 0 0.544165 1.155453 2.385226 9 6 0 -1.513176 0.803344 -0.000010 10 1 0 -1.901957 1.828197 0.000021 11 1 0 -1.901677 0.290859 -0.887675 12 1 0 -1.901682 0.290799 0.887618 13 6 0 0.897789 1.655587 -1.476181 14 1 0 1.993680 1.669684 -1.496555 15 1 0 0.545865 1.154255 -2.385225 16 1 0 0.542894 2.692457 -1.499016 17 15 0 0.294791 0.803462 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096201 0.000000 3 H 1.096200 1.775124 0.000000 4 H 1.096147 1.775153 1.775155 0.000000 5 C 2.952391 3.169712 3.909979 3.169221 0.000000 6 H 3.169332 3.482075 4.176333 2.995115 1.096170 7 H 3.909959 4.176769 4.771131 4.176174 1.096163 8 H 3.169273 2.995566 4.176312 3.481670 1.096151 9 C 2.952580 3.169933 3.169911 3.909884 2.952652 10 H 3.909950 4.176789 4.176787 4.770724 3.169754 11 H 3.169436 3.482273 2.995767 4.176241 3.909892 12 H 3.169396 2.995747 3.482187 4.176218 3.169549 13 C 2.952394 3.909983 3.169734 3.169207 2.952361 14 H 3.170298 4.177071 3.483517 2.996134 3.168337 15 H 3.168320 4.175588 2.994563 3.480241 3.909684 16 H 3.909957 4.771129 4.176345 4.176597 3.170618 17 P 1.808182 2.424474 2.424472 2.424129 1.807991 6 7 8 9 10 6 H 0.000000 7 H 1.775061 0.000000 8 H 1.775268 1.775228 0.000000 9 C 3.910014 3.170063 3.169539 0.000000 10 H 4.176635 2.996221 3.482140 1.096118 0.000000 11 H 4.770686 4.176845 4.176308 1.096141 1.775222 12 H 4.176391 3.482459 2.995434 1.096140 1.775224 13 C 3.169288 3.169666 3.909686 2.952651 3.169785 14 H 2.994141 3.480591 4.175375 3.910017 4.176224 15 H 4.175666 4.176990 4.770451 3.170495 3.483594 16 H 3.483398 2.997002 4.177287 3.169100 2.995222 17 P 2.424090 2.424239 2.423920 1.807967 2.424002 11 12 13 14 15 11 H 0.000000 12 H 1.775293 0.000000 13 C 3.169516 3.909888 0.000000 14 H 4.176805 4.770686 1.096171 0.000000 15 H 2.996426 4.177025 1.096151 1.775266 0.000000 16 H 3.480997 4.176115 1.096162 1.775063 1.775230 17 P 2.423881 2.423878 1.807991 2.424096 2.423920 16 17 16 H 0.000000 17 P 2.424234 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3254027 3.3250946 3.3250201 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.1442292231 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 off. 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= -0.000207 0.000155 0.000001 Rot= 1.000000 0.000000 0.000001 0.000001 Ang= 0.00 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791738. 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) = -500.826589538 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002790743 -0.007891608 0.000001928 2 1 -0.000264265 0.002138050 -0.000769781 3 1 -0.000264974 0.002137765 0.000769925 4 1 -0.001545594 0.001708321 -0.000000515 5 6 0.002778544 0.003919062 0.006802853 6 1 -0.001545984 -0.000837101 -0.001477704 7 1 -0.000283716 -0.001740952 -0.001447758 8 1 -0.000264439 -0.000401435 -0.002235072 9 6 -0.008289730 -0.000029627 -0.000002058 10 1 0.002067405 -0.000903025 0.000000422 11 1 0.002099741 0.000443015 0.000768225 12 1 0.002099748 0.000442398 -0.000768267 13 6 0.002782314 0.003917002 -0.006802840 14 1 -0.001546378 -0.000842623 0.001474464 15 1 -0.000270043 -0.000397563 0.002235186 16 1 -0.000278814 -0.001738956 0.001450816 17 15 -0.000064558 0.000077277 0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.008289730 RMS 0.002582704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002037018 RMS 0.001174851 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= -3.66D-03 DEPred=-1.88D-03 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 8.4853D-01 4.9122D-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 0.08309 Eigenvalues --- 0.08312 0.08314 0.08392 0.08393 0.08393 Eigenvalues --- 0.08393 0.08394 0.08394 0.08394 0.08395 Eigenvalues --- 0.14011 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16258 0.16259 0.27821 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 0.38328 0.64821 0.64821 0.64821 RFO step: Lambda=-4.73591583D-04 EMin= 4.60353798D-02 Quartic linear search produced a step of 0.23355. Iteration 1 RMS(Cart)= 0.00541285 RMS(Int)= 0.00008621 Iteration 2 RMS(Cart)= 0.00007387 RMS(Int)= 0.00005383 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07152 -0.00158 0.00109 -0.00513 -0.00404 2.06748 R2 2.07152 -0.00158 0.00109 -0.00513 -0.00404 2.06748 R3 2.07142 -0.00159 0.00109 -0.00515 -0.00407 2.06735 R4 3.41697 0.00204 0.01705 -0.00083 0.01622 3.43318 R5 2.07146 -0.00158 0.00111 -0.00514 -0.00403 2.06743 R6 2.07145 -0.00159 0.00107 -0.00513 -0.00406 2.06739 R7 2.07142 -0.00159 0.00110 -0.00515 -0.00404 2.06738 R8 3.41661 0.00201 0.01704 -0.00087 0.01616 3.43277 R9 2.07136 -0.00157 0.00109 -0.00509 -0.00400 2.06736 R10 2.07141 -0.00158 0.00109 -0.00511 -0.00402 2.06739 R11 2.07140 -0.00158 0.00109 -0.00511 -0.00402 2.06739 R12 3.41656 0.00202 0.01707 -0.00088 0.01618 3.43274 R13 2.07146 -0.00158 0.00111 -0.00514 -0.00403 2.06743 R14 2.07142 -0.00159 0.00110 -0.00515 -0.00404 2.06738 R15 2.07145 -0.00159 0.00108 -0.00513 -0.00406 2.06739 R16 3.41661 0.00201 0.01704 -0.00087 0.01616 3.43277 A1 1.88718 0.00171 0.00359 0.00947 0.01296 1.90014 A2 1.88729 0.00171 0.00356 0.00943 0.01288 1.90017 A3 1.93360 -0.00163 -0.00335 -0.00893 -0.01238 1.92122 A4 1.88730 0.00171 0.00356 0.00942 0.01288 1.90018 A5 1.93360 -0.00163 -0.00335 -0.00893 -0.01238 1.92122 A6 1.93320 -0.00166 -0.00338 -0.00919 -0.01267 1.92053 A7 1.88717 0.00171 0.00353 0.00941 0.01284 1.90002 A8 1.88751 0.00171 0.00359 0.00937 0.01285 1.90036 A9 1.93335 -0.00166 -0.00342 -0.00918 -0.01271 1.92064 A10 1.88746 0.00170 0.00357 0.00942 0.01289 1.90035 A11 1.93355 -0.00161 -0.00328 -0.00884 -0.01222 1.92134 A12 1.93315 -0.00162 -0.00337 -0.00891 -0.01239 1.92076 A13 1.88751 0.00169 0.00348 0.00932 0.01270 1.90022 A14 1.88752 0.00169 0.00348 0.00932 0.01270 1.90022 A15 1.93331 -0.00159 -0.00322 -0.00878 -0.01210 1.92122 A16 1.88760 0.00171 0.00355 0.00941 0.01285 1.90045 A17 1.93313 -0.00163 -0.00334 -0.00901 -0.01245 1.92068 A18 1.93313 -0.00163 -0.00335 -0.00901 -0.01245 1.92068 A19 1.88750 0.00171 0.00359 0.00937 0.01286 1.90036 A20 1.88717 0.00171 0.00353 0.00941 0.01285 1.90002 A21 1.93336 -0.00166 -0.00342 -0.00918 -0.01271 1.92065 A22 1.88746 0.00170 0.00357 0.00942 0.01289 1.90035 A23 1.93315 -0.00163 -0.00338 -0.00891 -0.01239 1.92076 A24 1.93355 -0.00161 -0.00328 -0.00884 -0.01222 1.92133 A25 1.91044 -0.00002 -0.00007 -0.00020 -0.00027 1.91017 A26 1.91064 -0.00001 -0.00001 -0.00004 -0.00004 1.91060 A27 1.91044 -0.00002 -0.00007 -0.00020 -0.00027 1.91018 A28 1.91086 0.00002 0.00009 0.00023 0.00031 1.91117 A29 1.91056 -0.00001 -0.00003 -0.00002 -0.00005 1.91051 A30 1.91086 0.00002 0.00009 0.00023 0.00031 1.91117 D1 1.04730 0.00001 0.00004 0.00006 0.00010 1.04739 D2 -1.04726 -0.00001 -0.00002 -0.00008 -0.00010 -1.04736 D3 3.14137 -0.00002 -0.00008 -0.00021 -0.00030 3.14107 D4 -3.14141 0.00002 0.00008 0.00020 0.00028 -3.14113 D5 1.04722 0.00001 0.00002 0.00007 0.00008 1.04730 D6 -1.04734 -0.00001 -0.00004 -0.00007 -0.00011 -1.04745 D7 -1.04705 0.00001 0.00006 0.00013 0.00019 -1.04687 D8 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D9 1.04702 -0.00001 -0.00006 -0.00014 -0.00021 1.04681 D10 1.04708 -0.00001 -0.00001 0.00000 -0.00001 1.04707 D11 3.14150 -0.00001 -0.00001 -0.00002 -0.00003 3.14147 D12 -1.04692 0.00003 0.00013 0.00038 0.00052 -1.04641 D13 3.14135 -0.00001 -0.00004 -0.00003 -0.00007 3.14128 D14 -1.04741 -0.00001 -0.00004 -0.00005 -0.00009 -1.04750 D15 1.04735 0.00002 0.00011 0.00035 0.00046 1.04781 D16 -1.04735 0.00000 0.00001 0.00013 0.00014 -1.04721 D17 1.04708 0.00000 0.00002 0.00010 0.00012 1.04719 D18 -3.14135 0.00004 0.00016 0.00051 0.00066 -3.14068 D19 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D20 1.04726 0.00001 0.00003 0.00012 0.00015 1.04741 D21 -1.04732 -0.00001 -0.00004 -0.00013 -0.00017 -1.04749 D22 -1.04723 0.00000 0.00000 0.00001 0.00001 -1.04722 D23 -3.14153 0.00001 0.00003 0.00013 0.00017 -3.14136 D24 1.04707 -0.00001 -0.00003 -0.00012 -0.00016 1.04692 D25 1.04715 0.00000 0.00000 -0.00002 -0.00002 1.04713 D26 -1.04715 0.00001 0.00003 0.00011 0.00014 -1.04701 D27 3.14146 -0.00001 -0.00004 -0.00014 -0.00018 3.14128 D28 -1.04908 0.00001 0.00003 0.00007 0.00010 -1.04898 D29 1.04492 -0.00002 -0.00011 -0.00031 -0.00042 1.04450 D30 3.13968 0.00001 0.00003 0.00010 0.00013 3.13981 D31 1.04534 0.00000 0.00001 -0.00006 -0.00004 1.04530 D32 3.13934 -0.00003 -0.00014 -0.00043 -0.00057 3.13877 D33 -1.04908 0.00000 0.00000 -0.00003 -0.00002 -1.04910 D34 3.13983 0.00001 0.00006 0.00010 0.00016 3.13999 D35 -1.04935 -0.00002 -0.00008 -0.00028 -0.00037 -1.04972 D36 1.04541 0.00001 0.00006 0.00013 0.00018 1.04559 Item Value Threshold Converged? Maximum Force 0.002037 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.016755 0.001800 NO RMS Displacement 0.005437 0.001200 NO Predicted change in Energy=-3.328195D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.900385 -0.909081 0.000015 2 1 0 0.541400 -1.434463 0.890004 3 1 0 0.541364 -1.434488 -0.889943 4 1 0 1.994329 -0.919707 -0.000004 5 6 0 0.900730 1.659595 1.483136 6 1 0 1.994718 1.664898 1.492180 7 1 0 0.541916 2.693043 1.493543 8 1 0 0.541684 1.151084 2.382781 9 6 0 -1.522042 0.803279 -0.000016 10 1 0 -1.897827 1.830715 0.000020 11 1 0 -1.896942 0.289352 -0.890070 12 1 0 -1.896952 0.289282 0.889992 13 6 0 0.900752 1.659581 -1.483135 14 1 0 1.994740 1.666588 -1.491190 15 1 0 0.543321 1.149927 -2.382777 16 1 0 0.540331 2.692459 -1.494535 17 15 0 0.294488 0.803671 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094064 0.000000 3 H 1.094064 1.779947 0.000000 4 H 1.093996 1.779913 1.779916 0.000000 5 C 2.966099 3.170823 3.915865 3.169931 0.000000 6 H 3.170093 3.475743 4.170485 2.984426 1.094039 7 H 3.915918 4.171398 4.766290 4.170389 1.094015 8 H 3.170255 2.985538 4.170840 3.475057 1.094011 9 C 2.966535 3.171343 3.171312 3.915808 2.966958 10 H 3.916181 4.171725 4.171719 4.765890 3.171883 11 H 3.170730 3.476451 2.986128 4.170855 3.916202 12 H 3.170682 2.986110 3.476339 4.170829 3.171215 13 C 2.966102 3.915869 3.170852 3.169908 2.966271 14 H 3.171021 4.171186 3.477136 2.985391 3.169152 15 H 3.169339 4.170153 2.984587 3.473675 3.915710 16 H 3.915917 4.766289 4.170998 4.170788 3.172258 17 P 1.816763 2.421222 2.421219 2.420639 1.816543 6 7 8 9 10 6 H 0.000000 7 H 1.779808 0.000000 8 H 1.780024 1.779995 0.000000 9 C 3.916202 3.172042 3.171381 0.000000 10 H 4.172044 2.987736 3.477164 1.094001 0.000000 11 H 4.765738 4.172213 4.171454 1.094014 1.779904 12 H 4.171336 3.477128 2.986314 1.094013 1.779907 13 C 3.170062 3.171343 3.915714 2.966956 3.171921 14 H 2.983370 3.474613 4.169505 3.916205 4.171657 15 H 4.169777 4.172177 4.765559 3.172293 3.478563 16 H 3.477296 2.988078 4.172460 3.171115 2.986790 17 P 2.420557 2.421078 2.420630 1.816530 2.420964 11 12 13 14 15 11 H 0.000000 12 H 1.780062 0.000000 13 C 3.171174 3.916198 0.000000 14 H 4.171727 4.765738 1.094039 0.000000 15 H 2.987248 4.172129 1.094011 1.780022 0.000000 16 H 3.475716 4.171520 1.094015 1.779811 1.779996 17 P 2.420560 2.420556 1.816543 2.420564 2.420628 16 17 16 H 0.000000 17 P 2.421073 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3071099 3.3061440 3.3058718 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.5660474921 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 off. 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= -0.000206 0.000133 0.000001 Rot= 1.000000 0.000000 0.000001 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791738. 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) = -500.826991488 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000326737 -0.000937090 0.000001569 2 1 0.000028004 0.000452871 -0.000277595 3 1 0.000027454 0.000452653 0.000277911 4 1 -0.000435859 0.000306407 -0.000000477 5 6 0.000322339 0.000449645 0.000783155 6 1 -0.000448381 -0.000134595 -0.000260611 7 1 -0.000000712 -0.000468851 -0.000243074 8 1 0.000024274 0.000009701 -0.000532179 9 6 -0.000931532 -0.000016887 -0.000001668 10 1 0.000402560 -0.000331176 0.000000380 11 1 0.000426393 0.000149392 0.000275668 12 1 0.000426394 0.000148926 -0.000275870 13 6 0.000325283 0.000447907 -0.000783128 14 1 -0.000448596 -0.000138801 0.000258178 15 1 0.000020070 0.000012675 0.000532207 16 1 0.000003095 -0.000467464 0.000245389 17 15 -0.000067524 0.000064687 0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000937090 RMS 0.000372644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000450107 RMS 0.000242535 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -4.02D-04 DEPred=-3.33D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 7.13D-02 DXNew= 8.4853D-01 2.1377D-01 Trust test= 1.21D+00 RLast= 7.13D-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 0.08304 Eigenvalues --- 0.08312 0.08316 0.08486 0.08487 0.08487 Eigenvalues --- 0.08488 0.08490 0.08490 0.08490 0.08490 Eigenvalues --- 0.11730 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16258 0.16259 0.28774 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 0.37490 0.64821 0.64821 0.64821 RFO step: Lambda=-8.69207064D-06 EMin= 4.60325809D-02 Quartic linear search produced a step of 0.14568. Iteration 1 RMS(Cart)= 0.00169453 RMS(Int)= 0.00000767 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000742 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06748 -0.00045 -0.00059 -0.00071 -0.00130 2.06618 R2 2.06748 -0.00045 -0.00059 -0.00071 -0.00130 2.06618 R3 2.06735 -0.00045 -0.00059 -0.00071 -0.00130 2.06605 R4 3.43318 -0.00028 0.00236 -0.00212 0.00025 3.43343 R5 2.06743 -0.00045 -0.00059 -0.00071 -0.00130 2.06614 R6 2.06739 -0.00045 -0.00059 -0.00071 -0.00130 2.06609 R7 2.06738 -0.00045 -0.00059 -0.00072 -0.00131 2.06607 R8 3.43277 -0.00031 0.00235 -0.00216 0.00019 3.43296 R9 2.06736 -0.00044 -0.00058 -0.00069 -0.00128 2.06609 R10 2.06739 -0.00045 -0.00059 -0.00070 -0.00129 2.06610 R11 2.06739 -0.00044 -0.00059 -0.00070 -0.00129 2.06609 R12 3.43274 -0.00032 0.00236 -0.00219 0.00017 3.43291 R13 2.06743 -0.00045 -0.00059 -0.00071 -0.00130 2.06614 R14 2.06738 -0.00045 -0.00059 -0.00072 -0.00131 2.06607 R15 2.06739 -0.00045 -0.00059 -0.00071 -0.00130 2.06608 R16 3.43277 -0.00031 0.00235 -0.00216 0.00019 3.43296 A1 1.90014 0.00030 0.00189 0.00033 0.00221 1.90235 A2 1.90017 0.00030 0.00188 0.00031 0.00218 1.90235 A3 1.92122 -0.00028 -0.00180 -0.00027 -0.00209 1.91913 A4 1.90018 0.00030 0.00188 0.00031 0.00217 1.90235 A5 1.92122 -0.00028 -0.00180 -0.00027 -0.00209 1.91913 A6 1.92053 -0.00030 -0.00185 -0.00039 -0.00225 1.91828 A7 1.90002 0.00030 0.00187 0.00032 0.00218 1.90220 A8 1.90036 0.00030 0.00187 0.00029 0.00215 1.90252 A9 1.92064 -0.00030 -0.00185 -0.00039 -0.00226 1.91838 A10 1.90035 0.00029 0.00188 0.00034 0.00220 1.90255 A11 1.92134 -0.00028 -0.00178 -0.00024 -0.00203 1.91931 A12 1.92076 -0.00029 -0.00180 -0.00031 -0.00212 1.91864 A13 1.90022 0.00029 0.00185 0.00031 0.00215 1.90236 A14 1.90022 0.00029 0.00185 0.00031 0.00214 1.90237 A15 1.92122 -0.00027 -0.00176 -0.00020 -0.00198 1.91924 A16 1.90045 0.00030 0.00187 0.00033 0.00219 1.90264 A17 1.92068 -0.00030 -0.00181 -0.00036 -0.00219 1.91849 A18 1.92068 -0.00030 -0.00181 -0.00036 -0.00219 1.91849 A19 1.90036 0.00030 0.00187 0.00030 0.00215 1.90251 A20 1.90002 0.00030 0.00187 0.00032 0.00218 1.90220 A21 1.92065 -0.00030 -0.00185 -0.00039 -0.00226 1.91839 A22 1.90035 0.00029 0.00188 0.00034 0.00220 1.90255 A23 1.92076 -0.00029 -0.00180 -0.00031 -0.00212 1.91863 A24 1.92133 -0.00028 -0.00178 -0.00024 -0.00203 1.91930 A25 1.91017 -0.00001 -0.00004 -0.00010 -0.00014 1.91003 A26 1.91060 -0.00001 -0.00001 -0.00004 -0.00005 1.91055 A27 1.91018 -0.00001 -0.00004 -0.00010 -0.00014 1.91004 A28 1.91117 0.00001 0.00005 0.00013 0.00017 1.91135 A29 1.91051 0.00000 -0.00001 -0.00002 -0.00002 1.91048 A30 1.91117 0.00001 0.00005 0.00013 0.00017 1.91135 D1 1.04739 0.00000 0.00001 0.00003 0.00005 1.04744 D2 -1.04736 0.00000 -0.00001 -0.00004 -0.00005 -1.04741 D3 3.14107 -0.00001 -0.00004 -0.00011 -0.00015 3.14092 D4 -3.14113 0.00001 0.00004 0.00010 0.00014 -3.14099 D5 1.04730 0.00000 0.00001 0.00003 0.00004 1.04734 D6 -1.04745 0.00000 -0.00002 -0.00004 -0.00006 -1.04751 D7 -1.04687 0.00001 0.00003 0.00007 0.00009 -1.04677 D8 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14156 D9 1.04681 -0.00001 -0.00003 -0.00008 -0.00011 1.04671 D10 1.04707 0.00000 0.00000 0.00005 0.00005 1.04712 D11 3.14147 0.00000 0.00000 0.00002 0.00002 3.14149 D12 -1.04641 0.00002 0.00008 0.00025 0.00032 -1.04609 D13 3.14128 0.00000 -0.00001 0.00005 0.00004 3.14133 D14 -1.04750 -0.00001 -0.00001 0.00002 0.00001 -1.04749 D15 1.04781 0.00002 0.00007 0.00025 0.00032 1.04812 D16 -1.04721 0.00001 0.00002 0.00013 0.00015 -1.04706 D17 1.04719 0.00000 0.00002 0.00010 0.00011 1.04731 D18 -3.14068 0.00002 0.00010 0.00032 0.00042 -3.14026 D19 3.14155 0.00000 0.00000 0.00000 -0.00001 3.14154 D20 1.04741 0.00001 0.00002 0.00006 0.00009 1.04750 D21 -1.04749 -0.00001 -0.00002 -0.00007 -0.00010 -1.04759 D22 -1.04722 0.00000 0.00000 0.00002 0.00002 -1.04720 D23 -3.14136 0.00001 0.00002 0.00009 0.00011 -3.14125 D24 1.04692 0.00000 -0.00002 -0.00005 -0.00007 1.04685 D25 1.04713 0.00000 0.00000 -0.00003 -0.00003 1.04710 D26 -1.04701 0.00000 0.00002 0.00004 0.00006 -1.04694 D27 3.14128 -0.00001 -0.00003 -0.00010 -0.00012 3.14115 D28 -1.04898 0.00000 0.00002 0.00001 0.00002 -1.04896 D29 1.04450 -0.00001 -0.00006 -0.00019 -0.00025 1.04425 D30 3.13981 0.00001 0.00002 0.00004 0.00006 3.13986 D31 1.04530 0.00000 -0.00001 -0.00007 -0.00008 1.04522 D32 3.13877 -0.00002 -0.00008 -0.00027 -0.00035 3.13842 D33 -1.04910 0.00000 0.00000 -0.00004 -0.00004 -1.04914 D34 3.13999 0.00000 0.00002 0.00000 0.00002 3.14002 D35 -1.04972 -0.00001 -0.00005 -0.00019 -0.00025 -1.04997 D36 1.04559 0.00001 0.00003 0.00003 0.00006 1.04565 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.004802 0.001800 NO RMS Displacement 0.001696 0.001200 NO Predicted change in Energy=-1.094002D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.900328 -0.909049 0.000019 2 1 0 0.540546 -1.432203 0.890154 3 1 0 0.540503 -1.432235 -0.890079 4 1 0 1.993606 -0.917166 -0.000004 5 6 0 0.900818 1.659638 1.483206 6 1 0 1.994143 1.663714 1.489934 7 1 0 0.541173 2.692082 1.491838 8 1 0 0.541125 1.149742 2.380967 9 6 0 -1.522298 0.803254 -0.000020 10 1 0 -1.895905 1.830766 0.000018 11 1 0 -1.894667 0.289189 -0.890217 12 1 0 -1.894682 0.289112 0.890125 13 6 0 0.900847 1.659620 -1.483205 14 1 0 1.994171 1.665337 -1.488976 15 1 0 0.542713 1.148620 -2.380962 16 1 0 0.539652 2.691514 -1.492799 17 15 0 0.294320 0.803801 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093377 0.000000 3 H 1.093376 1.780233 0.000000 4 H 1.093309 1.780177 1.780179 0.000000 5 C 2.966142 3.168752 3.914331 3.167652 0.000000 6 H 3.167868 3.472375 4.166825 2.980077 1.093353 7 H 3.914417 4.167943 4.762722 4.166753 1.093325 8 H 3.168053 2.981437 4.167295 3.471431 1.093320 9 C 2.966665 3.169386 3.169348 3.914260 2.967296 10 H 3.914780 4.168405 4.168397 4.762292 3.170298 11 H 3.168642 3.473208 2.982173 4.167306 3.914844 12 H 3.168589 2.982157 3.473081 4.167280 3.169370 13 C 2.966145 3.914335 3.168788 3.167623 2.966411 14 H 3.168764 4.167498 3.473727 2.981000 3.166910 15 H 3.167170 4.166636 2.980529 3.470090 3.914227 16 H 3.914416 4.762721 4.167563 4.167132 3.170460 17 P 1.816894 2.419239 2.419237 2.418533 1.816644 6 7 8 9 10 6 H 0.000000 7 H 1.780075 0.000000 8 H 1.780272 1.780271 0.000000 9 C 3.914807 3.170366 3.169680 0.000000 10 H 4.168960 2.984416 3.474453 1.093326 0.000000 11 H 4.762067 4.169100 4.168247 1.093331 1.780163 12 H 4.168004 3.474148 2.982691 1.093330 1.780165 13 C 3.167786 3.169578 3.914231 2.967293 3.170341 14 H 2.978910 3.471406 4.165770 3.914808 4.168592 15 H 4.166030 4.169035 4.761929 3.170556 3.475808 16 H 3.473991 2.984638 4.169308 3.169472 2.983509 17 P 2.418419 2.419116 2.418593 1.816618 2.419037 11 12 13 14 15 11 H 0.000000 12 H 1.780343 0.000000 13 C 3.169324 3.914840 0.000000 14 H 4.168376 4.762068 1.093354 0.000000 15 H 2.983582 4.168891 1.093320 1.780271 0.000000 16 H 3.472777 4.168434 1.093325 1.780078 1.780270 17 P 2.418466 2.418461 1.816645 2.418426 2.418590 16 17 16 H 0.000000 17 P 2.419111 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3088108 3.3075672 3.3071181 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6382640315 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 off. 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= -0.000122 0.000088 0.000001 Rot= 1.000000 0.000000 0.000001 0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791738. 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) = -500.827003135 A.U. after 7 cycles NFock= 7 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008901 0.000021412 0.000001450 2 1 0.000017689 0.000031684 -0.000020076 3 1 0.000017132 0.000031467 0.000020389 4 1 -0.000021701 0.000029865 -0.000000415 5 6 -0.000015243 -0.000023651 -0.000040183 6 1 -0.000035695 0.000004420 -0.000022689 7 1 -0.000012069 -0.000034162 -0.000008959 8 1 0.000011977 -0.000003284 -0.000036407 9 6 0.000066688 -0.000006988 -0.000001509 10 1 0.000017168 -0.000037143 0.000000337 11 1 0.000032139 -0.000001410 0.000019946 12 1 0.000032117 -0.000001872 -0.000020161 13 6 -0.000012703 -0.000025280 0.000040207 14 1 -0.000035796 0.000000859 0.000020611 15 1 0.000008475 -0.000000816 0.000036405 16 1 -0.000008775 -0.000032973 0.000010969 17 15 -0.000052502 0.000047874 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066688 RMS 0.000025557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148108 RMS 0.000033212 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.16D-05 DEPred=-1.09D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 8.4853D-01 3.4581D-02 Trust test= 1.06D+00 RLast= 1.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04597 0.04604 0.04604 0.04604 0.08274 Eigenvalues --- 0.08312 0.08314 0.08499 0.08503 0.08503 Eigenvalues --- 0.08504 0.08506 0.08506 0.08507 0.08507 Eigenvalues --- 0.12099 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16258 0.16260 0.26250 Eigenvalues --- 0.36415 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.64819 0.64821 0.64821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.77530134D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06735 -0.06735 Iteration 1 RMS(Cart)= 0.00030499 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06618 -0.00003 -0.00009 -0.00001 -0.00010 2.06608 R2 2.06618 -0.00003 -0.00009 -0.00001 -0.00010 2.06608 R3 2.06605 -0.00003 -0.00009 -0.00001 -0.00009 2.06596 R4 3.43343 -0.00011 0.00002 -0.00047 -0.00045 3.43298 R5 2.06614 -0.00003 -0.00009 -0.00001 -0.00009 2.06604 R6 2.06609 -0.00003 -0.00009 -0.00001 -0.00010 2.06599 R7 2.06607 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R8 3.43296 -0.00013 0.00001 -0.00050 -0.00049 3.43247 R9 2.06609 -0.00003 -0.00009 -0.00001 -0.00010 2.06599 R10 2.06610 -0.00003 -0.00009 -0.00001 -0.00009 2.06600 R11 2.06609 -0.00003 -0.00009 -0.00001 -0.00009 2.06600 R12 3.43291 -0.00015 0.00001 -0.00053 -0.00052 3.43239 R13 2.06614 -0.00003 -0.00009 -0.00001 -0.00010 2.06604 R14 2.06607 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R15 2.06608 -0.00003 -0.00009 -0.00001 -0.00010 2.06598 R16 3.43296 -0.00013 0.00001 -0.00050 -0.00049 3.43247 A1 1.90235 0.00002 0.00015 -0.00005 0.00010 1.90245 A2 1.90235 0.00002 0.00015 -0.00007 0.00008 1.90243 A3 1.91913 -0.00002 -0.00014 0.00008 -0.00006 1.91907 A4 1.90235 0.00002 0.00015 -0.00007 0.00008 1.90243 A5 1.91913 -0.00002 -0.00014 0.00008 -0.00006 1.91906 A6 1.91828 -0.00002 -0.00015 0.00003 -0.00013 1.91815 A7 1.90220 0.00002 0.00015 -0.00006 0.00009 1.90228 A8 1.90252 0.00002 0.00014 -0.00008 0.00007 1.90258 A9 1.91838 -0.00003 -0.00015 0.00001 -0.00014 1.91824 A10 1.90255 0.00002 0.00015 -0.00005 0.00010 1.90265 A11 1.91931 -0.00001 -0.00014 0.00011 -0.00003 1.91928 A12 1.91864 -0.00002 -0.00014 0.00007 -0.00008 1.91856 A13 1.90236 0.00002 0.00014 -0.00006 0.00008 1.90245 A14 1.90237 0.00002 0.00014 -0.00006 0.00008 1.90245 A15 1.91924 -0.00001 -0.00013 0.00012 -0.00002 1.91922 A16 1.90264 0.00002 0.00015 -0.00006 0.00008 1.90273 A17 1.91849 -0.00002 -0.00015 0.00003 -0.00011 1.91838 A18 1.91849 -0.00002 -0.00015 0.00003 -0.00011 1.91837 A19 1.90251 0.00002 0.00015 -0.00008 0.00007 1.90258 A20 1.90220 0.00002 0.00015 -0.00006 0.00009 1.90229 A21 1.91839 -0.00003 -0.00015 0.00001 -0.00014 1.91824 A22 1.90255 0.00002 0.00015 -0.00005 0.00010 1.90265 A23 1.91863 -0.00002 -0.00014 0.00007 -0.00008 1.91856 A24 1.91930 -0.00001 -0.00014 0.00011 -0.00003 1.91928 A25 1.91003 -0.00001 -0.00001 -0.00007 -0.00008 1.90995 A26 1.91055 0.00000 0.00000 -0.00002 -0.00003 1.91052 A27 1.91004 -0.00001 -0.00001 -0.00007 -0.00008 1.90996 A28 1.91135 0.00001 0.00001 0.00009 0.00010 1.91145 A29 1.91048 0.00000 0.00000 -0.00001 -0.00001 1.91047 A30 1.91135 0.00001 0.00001 0.00009 0.00010 1.91144 D1 1.04744 0.00000 0.00000 0.00002 0.00003 1.04747 D2 -1.04741 0.00000 0.00000 -0.00002 -0.00003 -1.04744 D3 3.14092 -0.00001 -0.00001 -0.00007 -0.00008 3.14084 D4 -3.14099 0.00001 0.00001 0.00006 0.00007 -3.14092 D5 1.04734 0.00000 0.00000 0.00001 0.00002 1.04736 D6 -1.04751 0.00000 0.00000 -0.00003 -0.00004 -1.04755 D7 -1.04677 0.00000 0.00001 0.00004 0.00005 -1.04672 D8 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D9 1.04671 0.00000 -0.00001 -0.00005 -0.00006 1.04665 D10 1.04712 0.00000 0.00000 0.00008 0.00008 1.04720 D11 3.14149 0.00000 0.00000 0.00006 0.00006 3.14154 D12 -1.04609 0.00001 0.00002 0.00021 0.00023 -1.04585 D13 3.14133 0.00000 0.00000 0.00008 0.00008 3.14141 D14 -1.04749 0.00000 0.00000 0.00005 0.00006 -1.04744 D15 1.04812 0.00001 0.00002 0.00021 0.00023 1.04835 D16 -1.04706 0.00001 0.00001 0.00013 0.00014 -1.04692 D17 1.04731 0.00000 0.00001 0.00011 0.00011 1.04742 D18 -3.14026 0.00002 0.00003 0.00026 0.00029 -3.13997 D19 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D20 1.04750 0.00000 0.00001 0.00004 0.00005 1.04755 D21 -1.04759 0.00000 -0.00001 -0.00005 -0.00006 -1.04765 D22 -1.04720 0.00000 0.00000 0.00001 0.00002 -1.04719 D23 -3.14125 0.00001 0.00001 0.00006 0.00007 -3.14118 D24 1.04685 0.00000 0.00000 -0.00003 -0.00004 1.04681 D25 1.04710 0.00000 0.00000 -0.00002 -0.00002 1.04708 D26 -1.04694 0.00000 0.00000 0.00003 0.00003 -1.04691 D27 3.14115 -0.00001 -0.00001 -0.00007 -0.00008 3.14108 D28 -1.04896 0.00000 0.00000 -0.00002 -0.00002 -1.04898 D29 1.04425 -0.00001 -0.00002 -0.00016 -0.00017 1.04408 D30 3.13986 0.00000 0.00000 0.00000 0.00000 3.13987 D31 1.04522 0.00000 -0.00001 -0.00007 -0.00007 1.04515 D32 3.13842 -0.00002 -0.00002 -0.00020 -0.00023 3.13820 D33 -1.04914 0.00000 0.00000 -0.00005 -0.00005 -1.04920 D34 3.14002 0.00000 0.00000 -0.00002 -0.00002 3.14000 D35 -1.04997 -0.00001 -0.00002 -0.00015 -0.00017 -1.05014 D36 1.04565 0.00000 0.00000 0.00000 0.00001 1.04566 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000899 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-1.785060D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0934 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8169 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0934 -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) 1.8166 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8166 -DE/DX = -0.0001 ! ! R13 R(13,14) 1.0934 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8166 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 108.9967 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.9966 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.958 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.9968 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9578 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9092 -DE/DX = 0.0 ! ! A7 A(6,5,7) 108.9879 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0061 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9151 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.008 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9683 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9298 -DE/DX = 0.0 ! ! A13 A(10,9,11) 108.9974 -DE/DX = 0.0 ! ! A14 A(10,9,12) 108.9977 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9642 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0133 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9215 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9213 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.006 -DE/DX = 0.0 ! ! A20 A(14,13,16) 108.9882 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9156 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.008 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9296 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9679 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4368 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4666 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.437 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.5122 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4626 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.512 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 60.014 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -60.0123 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 179.9615 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -179.9656 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 60.0081 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -60.0181 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -59.9757 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 179.998 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 59.9718 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9955 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 179.9939 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -59.9363 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9848 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.0169 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 60.0529 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.992 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 60.0064 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) -179.9238 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 179.9972 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 60.0171 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0226 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0004 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -179.9805 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9798 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 59.9947 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -59.9854 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9749 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -60.1007 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 59.831 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 179.9009 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 59.8867 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 179.8185 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.1116 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 179.9097 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -60.1586 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 59.9113 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.900328 -0.909049 0.000019 2 1 0 0.540546 -1.432203 0.890154 3 1 0 0.540503 -1.432235 -0.890079 4 1 0 1.993606 -0.917166 -0.000004 5 6 0 0.900818 1.659638 1.483206 6 1 0 1.994143 1.663714 1.489934 7 1 0 0.541173 2.692082 1.491838 8 1 0 0.541125 1.149742 2.380967 9 6 0 -1.522298 0.803254 -0.000020 10 1 0 -1.895905 1.830766 0.000018 11 1 0 -1.894667 0.289189 -0.890217 12 1 0 -1.894682 0.289112 0.890125 13 6 0 0.900847 1.659620 -1.483205 14 1 0 1.994171 1.665337 -1.488976 15 1 0 0.542713 1.148620 -2.380962 16 1 0 0.539652 2.691514 -1.492799 17 15 0 0.294320 0.803801 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093377 0.000000 3 H 1.093376 1.780233 0.000000 4 H 1.093309 1.780177 1.780179 0.000000 5 C 2.966142 3.168752 3.914331 3.167652 0.000000 6 H 3.167868 3.472375 4.166825 2.980077 1.093353 7 H 3.914417 4.167943 4.762722 4.166753 1.093325 8 H 3.168053 2.981437 4.167295 3.471431 1.093320 9 C 2.966665 3.169386 3.169348 3.914260 2.967296 10 H 3.914780 4.168405 4.168397 4.762292 3.170298 11 H 3.168642 3.473208 2.982173 4.167306 3.914844 12 H 3.168589 2.982157 3.473081 4.167280 3.169370 13 C 2.966145 3.914335 3.168788 3.167623 2.966411 14 H 3.168764 4.167498 3.473727 2.981000 3.166910 15 H 3.167170 4.166636 2.980529 3.470090 3.914227 16 H 3.914416 4.762721 4.167563 4.167132 3.170460 17 P 1.816894 2.419239 2.419237 2.418533 1.816644 6 7 8 9 10 6 H 0.000000 7 H 1.780075 0.000000 8 H 1.780272 1.780271 0.000000 9 C 3.914807 3.170366 3.169680 0.000000 10 H 4.168960 2.984416 3.474453 1.093326 0.000000 11 H 4.762067 4.169100 4.168247 1.093331 1.780163 12 H 4.168004 3.474148 2.982691 1.093330 1.780165 13 C 3.167786 3.169578 3.914231 2.967293 3.170341 14 H 2.978910 3.471406 4.165770 3.914808 4.168592 15 H 4.166030 4.169035 4.761929 3.170556 3.475808 16 H 3.473991 2.984638 4.169308 3.169472 2.983509 17 P 2.418419 2.419116 2.418593 1.816618 2.419037 11 12 13 14 15 11 H 0.000000 12 H 1.780343 0.000000 13 C 3.169324 3.914840 0.000000 14 H 4.168376 4.762068 1.093354 0.000000 15 H 2.983582 4.168891 1.093320 1.780271 0.000000 16 H 3.472777 4.168434 1.093325 1.780078 1.780270 17 P 2.418466 2.418461 1.816645 2.418426 2.418590 16 17 16 H 0.000000 17 P 2.419111 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3088108 3.3075672 3.3071181 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.34291 -10.37616 -10.37614 -10.37613 -10.37612 Alpha occ. eigenvalues -- -6.80831 -4.96985 -4.96985 -4.96985 -0.99263 Alpha occ. eigenvalues -- -0.89085 -0.89081 -0.89075 -0.73303 -0.63371 Alpha occ. eigenvalues -- -0.63369 -0.63364 -0.60222 -0.60219 -0.57876 Alpha occ. eigenvalues -- -0.57871 -0.57870 -0.53932 -0.53926 -0.53924 Alpha virt. eigenvalues -- -0.11021 -0.11013 -0.11000 -0.10149 -0.05120 Alpha virt. eigenvalues -- -0.04131 -0.04129 -0.03824 -0.03819 -0.03815 Alpha virt. eigenvalues -- 0.00634 0.00636 0.00639 0.02554 0.02554 Alpha virt. eigenvalues -- 0.02557 0.19709 0.19718 0.19722 0.24757 Alpha virt. eigenvalues -- 0.24759 0.29671 0.43572 0.43583 0.43593 Alpha virt. eigenvalues -- 0.46742 0.46750 0.46751 0.47404 0.56972 Alpha virt. eigenvalues -- 0.56972 0.57662 0.57680 0.57706 0.68538 Alpha virt. eigenvalues -- 0.68548 0.68555 0.69736 0.69738 0.69742 Alpha virt. eigenvalues -- 0.71109 0.71596 0.71609 0.71609 0.74101 Alpha virt. eigenvalues -- 0.74103 0.81593 0.81599 0.81601 1.09527 Alpha virt. eigenvalues -- 1.09555 1.09584 1.22820 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23855 1.30710 1.30711 1.50507 1.50560 Alpha virt. eigenvalues -- 1.50615 1.75084 1.85235 1.85239 1.85239 Alpha virt. eigenvalues -- 1.85335 1.87437 1.87438 1.88012 1.88013 Alpha virt. eigenvalues -- 1.88020 1.93271 1.93275 1.93276 1.96503 Alpha virt. eigenvalues -- 1.96511 1.96513 2.14661 2.14664 2.14674 Alpha virt. eigenvalues -- 2.19069 2.19078 2.19084 2.19377 2.19381 Alpha virt. eigenvalues -- 2.41981 2.47519 2.47524 2.47532 2.61125 Alpha virt. eigenvalues -- 2.61128 2.65352 2.65354 2.65365 2.67365 Alpha virt. eigenvalues -- 2.67381 2.67385 2.95807 3.00632 3.00634 Alpha virt. eigenvalues -- 3.00638 3.22453 3.22457 3.22459 3.24324 Alpha virt. eigenvalues -- 3.24327 3.25158 3.25161 3.25163 3.34960 Alpha virt. eigenvalues -- 4.26245 4.27328 4.27332 4.27336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135911 0.377497 0.377496 0.377487 -0.032245 -0.001799 2 H 0.377497 0.484081 -0.016374 -0.016379 -0.001789 -0.000137 3 H 0.377496 -0.016374 0.484082 -0.016379 0.001666 0.000006 4 H 0.377487 -0.016379 -0.016379 0.484147 -0.001797 0.000786 5 C -0.032245 -0.001789 0.001666 -0.001797 5.135820 0.377476 6 H -0.001799 -0.000137 0.000006 0.000786 0.377476 0.484107 7 H 0.001666 0.000006 -0.000029 0.000006 0.377523 -0.016385 8 H -0.001794 0.000786 0.000006 -0.000137 0.377507 -0.016371 9 C -0.032229 -0.001788 -0.001787 0.001666 -0.032191 0.001665 10 H 0.001664 0.000006 0.000006 -0.000029 -0.001785 0.000006 11 H -0.001794 -0.000137 0.000783 0.000006 0.001664 -0.000029 12 H -0.001794 0.000783 -0.000137 0.000006 -0.001792 0.000006 13 C -0.032245 0.001666 -0.001791 -0.001796 -0.032250 -0.001802 14 H -0.001794 0.000006 -0.000137 0.000784 -0.001806 0.000789 15 H -0.001798 0.000006 0.000788 -0.000138 0.001667 0.000006 16 H 0.001666 -0.000029 0.000006 0.000006 -0.001777 -0.000137 17 P 0.345317 -0.021416 -0.021414 -0.021413 0.345259 -0.021391 7 8 9 10 11 12 1 C 0.001666 -0.001794 -0.032229 0.001664 -0.001794 -0.001794 2 H 0.000006 0.000786 -0.001788 0.000006 -0.000137 0.000783 3 H -0.000029 0.000006 -0.001787 0.000006 0.000783 -0.000137 4 H 0.000006 -0.000137 0.001666 -0.000029 0.000006 0.000006 5 C 0.377523 0.377507 -0.032191 -0.001785 0.001664 -0.001792 6 H -0.016385 -0.016371 0.001665 0.000006 -0.000029 0.000006 7 H 0.484017 -0.016361 -0.001785 0.000781 0.000005 -0.000137 8 H -0.016361 0.484080 -0.001788 -0.000137 0.000005 0.000782 9 C -0.001785 -0.001788 5.135753 0.377502 0.377507 0.377505 10 H 0.000781 -0.000137 0.377502 0.484018 -0.016377 -0.016377 11 H 0.000005 0.000005 0.377507 -0.016377 0.484058 -0.016363 12 H -0.000137 0.000782 0.377505 -0.016377 -0.016363 0.484059 13 C -0.001781 0.001667 -0.032191 -0.001787 -0.001790 0.001664 14 H -0.000138 0.000006 0.001665 0.000006 0.000006 -0.000029 15 H 0.000006 -0.000029 -0.001784 -0.000136 0.000780 0.000005 16 H 0.000781 0.000005 -0.001791 0.000783 -0.000137 0.000006 17 P -0.021425 -0.021437 0.345203 -0.021404 -0.021423 -0.021421 13 14 15 16 17 1 C -0.032245 -0.001794 -0.001798 0.001666 0.345317 2 H 0.001666 0.000006 0.000006 -0.000029 -0.021416 3 H -0.001791 -0.000137 0.000788 0.000006 -0.021414 4 H -0.001796 0.000784 -0.000138 0.000006 -0.021413 5 C -0.032250 -0.001806 0.001667 -0.001777 0.345259 6 H -0.001802 0.000789 0.000006 -0.000137 -0.021391 7 H -0.001781 -0.000138 0.000006 0.000781 -0.021425 8 H 0.001667 0.000006 -0.000029 0.000005 -0.021437 9 C -0.032191 0.001665 -0.001784 -0.001791 0.345203 10 H -0.001787 0.000006 -0.000136 0.000783 -0.021404 11 H -0.001790 0.000006 0.000780 -0.000137 -0.021423 12 H 0.001664 -0.000029 0.000005 0.000006 -0.021421 13 C 5.135820 0.377477 0.377507 0.377522 0.345259 14 H 0.377477 0.484106 -0.016371 -0.016385 -0.021392 15 H 0.377507 -0.016371 0.484080 -0.016362 -0.021437 16 H 0.377522 -0.016385 -0.016362 0.484018 -0.021424 17 P 0.345259 -0.021392 -0.021437 -0.021424 13.149993 Mulliken charges: 1 1 C -0.511211 2 H 0.193213 3 H 0.193212 4 H 0.193176 5 C -0.511149 6 H 0.193207 7 H 0.193252 8 H 0.193211 9 C -0.511132 10 H 0.193263 11 H 0.193237 12 H 0.193235 13 C -0.511150 14 H 0.193209 15 H 0.193211 16 H 0.193251 17 P 0.725966 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068390 5 C 0.068521 9 C 0.068603 13 C 0.068521 17 P 0.725966 Electronic spatial extent (au): = 734.0774 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4150 Y= 3.8602 Z= 0.0000 Tot= 4.1114 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.8406 YY= -28.1609 ZZ= -31.2628 XY= 1.1397 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7525 YY= 1.9272 ZZ= -1.1747 XY= 1.1397 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.8388 YYY= -74.4861 ZZZ= 0.0000 XYY= -7.1490 XXY= -24.7667 XXZ= 0.0019 XZZ= -8.0642 YZZ= -23.4924 YYZ= -0.0019 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -250.2099 YYYY= -359.3033 ZZZZ= -235.0565 XXXY= -23.9867 XXXZ= 0.0065 YYYX= -24.7831 YYYZ= -0.0061 ZZZX= -0.0075 ZZZY= 0.0053 XXYY= -104.2418 XXZZ= -84.3740 YYZZ= -95.8883 XXYZ= -0.0016 YYXZ= 0.0029 ZZXY= -0.4287 N-N= 2.626382640315D+02 E-N=-1.693492103186D+03 KE= 4.978516010913D+02 1\1\GINC-CX1-29-10-1\FOpt\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\13 -Oct-2013\0\\# opt b3lyp/6-31g(d,p) geom=connectivity nosymm\\[P(CH3)4 ]+\\1,1\C,0.9003276738,-0.9090494808,0.0000194006\H,0.540545853,-1.432 2034393,0.8901538868\H,0.5405032572,-1.432235411,-0.8900786268\H,1.993 6061067,-0.9171664691,-0.0000042792\C,0.9008184045,1.6596378352,1.4832 061172\H,1.9941432083,1.6637139194,1.4899340207\H,0.5411727665,2.69208 18113,1.4918380145\H,0.5411253847,1.1497417149,2.3809670982\C,-1.52229 77743,0.803254452,-0.0000204155\H,-1.8959047417,1.8307658259,0.0000182 516\H,-1.8946671263,0.2891890995,-0.8902172017\H,-1.8946816468,0.28911 24237,0.8901253522\C,0.9008471429,1.6596198566,-1.4832049597\H,1.99417 06598,1.665337032,-1.4889758413\H,0.5427129025,1.148620237,-2.38096152 02\H,0.5396521323,2.6915139104,-1.4927993141\P,0.2943199669,0.80380122 23,0.0000000967\\Version=ES64L-G09RevD.01\HF=-500.8270031\RMSD=1.856e- 09\RMSF=2.556e-05\Dipole=-0.0004088,0.000403,-0.0000003\Quadrupole=-0. 5594604,1.4328182,-0.8733577,0.847355,0.0000129,-0.000008\PG=C01 [X(C4 H12P1)]\\@ A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 5 minutes 33.4 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 12:01:07 2013.