Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102275/Gau-15692.inp" -scrdir="/home/scan-user-1/run/102275/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 15693. 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 17-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8294438.cx1b/rwf ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- [P(CH3)4]+ Optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.67115 -0.01637 0. H -2.0278 0.99244 0.00002 H -2.02782 -0.52076 -0.87366 H -2.02782 -0.52079 0.87364 C 0.38219 0.70956 -1.2574 H 0.02394 1.71781 -1.25838 H 1.45219 0.71124 -1.25643 H 0.02712 0.20404 -2.13106 C 0.38219 0.70956 1.2574 H 0.02534 0.20529 2.13106 H 1.45219 0.70936 1.25751 H 0.02572 1.71844 1.2573 C 0.38217 -1.46833 0. H 1.45217 -1.46834 -0.00017 H 0.02563 -1.97268 0.87374 H 0.02536 -1.97277 -0.87357 P -0.13115 -0.01639 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) 109.4713 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -60.0011 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 59.9989 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 179.9989 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 59.9989 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 179.9989 estimate D2E/DX2 ! ! D6 D(3,1,17,13) -60.0011 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 179.9989 estimate D2E/DX2 ! ! D8 D(4,1,17,9) -60.0011 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 59.9989 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.8889 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.1111 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 179.8889 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.8889 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 59.8889 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.1111 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.1111 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 179.8889 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 59.8889 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9877 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9877 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0123 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.9877 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0123 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9877 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0123 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.9877 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9877 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 179.9905 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 59.9905 estimate D2E/DX2 ! ! D30 D(14,13,17,9) -60.0096 estimate D2E/DX2 ! ! D31 D(15,13,17,1) -60.0095 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 179.9905 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 59.9905 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 59.9905 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -60.0095 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 179.9905 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.671148 -0.016374 0.000000 2 1 0 -2.027801 0.992436 0.000020 3 1 0 -2.027820 -0.520756 -0.873661 4 1 0 -2.027821 -0.520790 0.873642 5 6 0 0.382195 0.709563 -1.257405 6 1 0 0.023944 1.717807 -1.258384 7 1 0 1.452193 0.711244 -1.256427 8 1 0 0.027120 0.204036 -2.131055 9 6 0 0.382195 0.709563 1.257405 10 1 0 0.025345 0.205289 2.131056 11 1 0 1.452195 0.709362 1.257513 12 1 0 0.025717 1.718435 1.257297 13 6 0 0.382168 -1.468326 0.000000 14 1 0 1.452168 -1.468338 -0.000168 15 1 0 0.025632 -1.972675 0.873735 16 1 0 0.025358 -1.972773 -0.873567 17 15 0 -0.131148 -0.016393 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 2.732986 2.732968 3.444314 0.000000 6 H 2.732078 2.513842 3.060868 3.710334 1.070000 7 H 3.444313 3.710537 3.711445 4.262111 1.070000 8 H 2.733878 3.063618 2.515779 3.711651 1.070000 9 C 2.514809 2.732968 3.444314 2.732987 2.514810 10 H 2.732878 3.062079 3.710923 2.514711 3.444314 11 H 3.444314 3.711037 4.262112 3.710948 2.733077 12 H 2.733077 2.514908 3.711062 3.062407 2.732879 13 C 2.514810 3.444314 2.732986 2.732969 2.514809 14 H 3.444314 4.262112 3.710959 3.711026 2.732900 15 H 2.733055 3.711045 3.062373 2.514884 3.444314 16 H 2.732901 3.710941 2.514735 3.062113 2.733055 17 P 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.733879 2.732078 3.444314 0.000000 10 H 3.711605 3.710381 4.262112 1.070000 0.000000 11 H 3.063755 2.513941 3.710604 1.070000 1.747303 12 H 2.515682 3.060732 3.711380 1.070000 1.747303 13 C 3.444313 2.733877 2.732078 2.514809 2.733077 14 H 3.711395 2.515704 3.060764 2.733054 3.062510 15 H 4.262111 3.711616 3.710369 2.732900 2.514833 16 H 3.710588 3.063721 2.513916 3.444314 3.711026 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 2.732877 3.444314 0.000000 14 H 2.514784 3.710998 1.070000 0.000000 15 H 3.061975 3.710986 1.070000 1.747303 0.000000 16 H 3.710958 4.262112 1.070000 1.747303 1.747303 17 P 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 P 2.148263 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609786 1.414011 -0.018275 2 1 0 0.174836 2.141129 0.005554 3 1 0 -1.187517 1.541790 -0.909789 4 1 0 -1.240359 1.541575 0.836714 5 6 0 0.907531 -0.183606 -1.230559 6 1 0 1.691031 0.544754 -1.207763 7 1 0 1.332738 -1.165396 -1.216838 8 1 0 0.329381 -0.057748 -2.122076 9 6 0 0.831524 -0.183898 1.283102 10 1 0 0.201010 -0.056115 2.138102 11 1 0 1.255031 -1.166434 1.295902 12 1 0 1.616276 0.543083 1.306807 13 6 0 -1.129269 -1.046507 -0.034268 14 1 0 -0.705581 -2.028969 -0.021739 15 1 0 -1.759730 -0.919043 0.820818 16 1 0 -1.707118 -0.918627 -0.925693 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684125 4.4684121 4.4684107 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 300.4471191984 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 9.51D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. 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) = -500.625342186 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 1.9996 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.26879 -10.34924 -10.34924 -10.34924 -10.34923 Alpha occ. eigenvalues -- -6.76735 -4.92661 -4.92661 -4.92661 -1.09642 Alpha occ. eigenvalues -- -0.93469 -0.93469 -0.93469 -0.73055 -0.68489 Alpha occ. eigenvalues -- -0.68489 -0.68489 -0.63861 -0.63861 -0.58714 Alpha occ. eigenvalues -- -0.58714 -0.58714 -0.55761 -0.55761 -0.55761 Alpha virt. eigenvalues -- -0.11727 -0.07835 -0.07835 -0.07835 -0.04974 Alpha virt. eigenvalues -- -0.04974 -0.03226 -0.03226 -0.03225 0.03896 Alpha virt. eigenvalues -- 0.03896 0.03896 0.04890 0.04890 0.04890 Alpha virt. eigenvalues -- 0.14086 0.21231 0.21231 0.21231 0.27822 Alpha virt. eigenvalues -- 0.27822 0.34495 0.42845 0.42846 0.42846 Alpha virt. eigenvalues -- 0.49731 0.49731 0.49732 0.52831 0.52831 Alpha virt. eigenvalues -- 0.56858 0.63200 0.63200 0.63200 0.67140 Alpha virt. eigenvalues -- 0.67140 0.67140 0.69104 0.69104 0.69104 Alpha virt. eigenvalues -- 0.72937 0.79137 0.79137 0.79137 0.79611 Alpha virt. eigenvalues -- 0.79611 1.08408 1.08408 1.08408 1.15484 Alpha virt. eigenvalues -- 1.23951 1.23951 1.23952 1.25955 1.25955 Alpha virt. eigenvalues -- 1.25955 1.41670 1.41670 1.64622 1.64622 Alpha virt. eigenvalues -- 1.64622 1.83553 1.83553 1.83553 1.84303 Alpha virt. eigenvalues -- 1.89005 1.89005 1.89005 1.93953 1.93953 Alpha virt. eigenvalues -- 1.94379 1.94379 1.94379 1.99399 2.16300 Alpha virt. eigenvalues -- 2.16300 2.16300 2.19406 2.19406 2.19406 Alpha virt. eigenvalues -- 2.35145 2.35145 2.35145 2.35814 2.35814 Alpha virt. eigenvalues -- 2.50144 2.50145 2.50145 2.52014 2.68217 Alpha virt. eigenvalues -- 2.68217 2.69662 2.69662 2.69662 2.77096 Alpha virt. eigenvalues -- 2.77096 2.77096 3.00676 3.09278 3.09278 Alpha virt. eigenvalues -- 3.09278 3.24574 3.24574 3.24574 3.26425 Alpha virt. eigenvalues -- 3.26425 3.26425 3.36260 3.36260 3.45621 Alpha virt. eigenvalues -- 4.37819 4.37820 4.37820 4.39352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121773 0.380910 0.380891 0.380901 -0.075335 -0.007342 2 H 0.380910 0.474713 -0.010419 -0.010419 -0.007341 0.000904 3 H 0.380891 -0.010419 0.474699 -0.010419 -0.007330 -0.000403 4 H 0.380901 -0.010419 -0.010419 0.474706 0.005104 0.000109 5 C -0.075335 -0.007341 -0.007330 0.005104 5.121780 0.380901 6 H -0.007342 0.000904 -0.000403 0.000109 0.380901 0.474702 7 H 0.005104 0.000108 0.000108 -0.000137 0.380900 -0.010419 8 H -0.007329 -0.000398 0.000897 0.000107 0.380900 -0.010419 9 C -0.075334 -0.007333 0.005104 -0.007341 -0.075335 -0.007330 10 H -0.007331 -0.000401 0.000108 0.000901 0.005104 0.000107 11 H 0.005104 0.000108 -0.000137 0.000108 -0.007340 -0.000398 12 H -0.007337 0.000900 0.000108 -0.000401 -0.007331 0.000898 13 C -0.075335 0.005104 -0.007338 -0.007330 -0.075328 0.005104 14 H 0.005104 -0.000137 0.000108 0.000108 -0.007331 0.000108 15 H -0.007340 0.000108 -0.000401 0.000901 0.005104 -0.000137 16 H -0.007334 0.000108 0.000901 -0.000401 -0.007341 0.000108 17 P 0.422696 -0.024398 -0.024373 -0.024387 0.422696 -0.024384 7 8 9 10 11 12 1 C 0.005104 -0.007329 -0.075334 -0.007331 0.005104 -0.007337 2 H 0.000108 -0.000398 -0.007333 -0.000401 0.000108 0.000900 3 H 0.000108 0.000897 0.005104 0.000108 -0.000137 0.000108 4 H -0.000137 0.000107 -0.007341 0.000901 0.000108 -0.000401 5 C 0.380900 0.380900 -0.075335 0.005104 -0.007340 -0.007331 6 H -0.010419 -0.010419 -0.007330 0.000107 -0.000398 0.000898 7 H 0.474706 -0.010419 -0.007341 0.000109 0.000904 -0.000404 8 H -0.010419 0.474704 0.005104 -0.000137 0.000108 0.000108 9 C -0.007341 0.005104 5.121780 0.380902 0.380910 0.380891 10 H 0.000109 -0.000137 0.380902 0.474707 -0.010419 -0.010419 11 H 0.000904 0.000108 0.380910 -0.010419 0.474711 -0.010419 12 H -0.000404 0.000108 0.380891 -0.010419 -0.010419 0.474697 13 C -0.007329 -0.007341 -0.075339 -0.007339 -0.007334 0.005104 14 H 0.000898 -0.000404 -0.007337 -0.000400 0.000901 0.000108 15 H 0.000107 0.000109 -0.007331 0.000901 -0.000401 0.000108 16 H -0.000398 0.000904 0.005104 0.000108 0.000108 -0.000137 17 P -0.024388 -0.024387 0.422694 -0.024387 -0.024399 -0.024371 13 14 15 16 17 1 C -0.075335 0.005104 -0.007340 -0.007334 0.422696 2 H 0.005104 -0.000137 0.000108 0.000108 -0.024398 3 H -0.007338 0.000108 -0.000401 0.000901 -0.024373 4 H -0.007330 0.000108 0.000901 -0.000401 -0.024387 5 C -0.075328 -0.007331 0.005104 -0.007341 0.422696 6 H 0.005104 0.000108 -0.000137 0.000108 -0.024384 7 H -0.007329 0.000898 0.000107 -0.000398 -0.024388 8 H -0.007341 -0.000404 0.000109 0.000904 -0.024387 9 C -0.075339 -0.007337 -0.007331 0.005104 0.422694 10 H -0.007339 -0.000400 0.000901 0.000108 -0.024387 11 H -0.007334 0.000901 -0.000401 0.000108 -0.024399 12 H 0.005104 0.000108 0.000108 -0.000137 -0.024371 13 C 5.121749 0.380893 0.380901 0.380913 0.422691 14 H 0.380893 0.474703 -0.010420 -0.010419 -0.024372 15 H 0.380901 -0.010420 0.474711 -0.010420 -0.024385 16 H 0.380913 -0.010419 -0.010420 0.474719 -0.024402 17 P 0.422691 -0.024372 -0.024385 -0.024402 13.246663 Mulliken charges: 1 1 C -0.432466 2 H 0.197884 3 H 0.197895 4 H 0.197889 5 C -0.432477 6 H 0.197891 7 H 0.197892 8 H 0.197892 9 C -0.432468 10 H 0.197888 11 H 0.197885 12 H 0.197895 13 C -0.432444 14 H 0.197889 15 H 0.197884 16 H 0.197879 17 P 0.355192 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161201 5 C 0.161197 9 C 0.161200 13 C 0.161209 17 P 0.355192 Electronic spatial extent (au): = 472.0873 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8598 YY= -31.8598 ZZ= -31.8598 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1426 YYY= -0.6938 ZZZ= -0.1038 XYY= 1.0038 XXY= 0.4523 XXZ= 0.0727 XZZ= -1.1462 YZZ= 0.2416 YYZ= 0.0310 XYZ= 0.0046 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -192.1256 YYYY= -186.1357 ZZZZ= -186.6464 XXXY= 2.4712 XXXZ= -0.3376 YYYX= -1.1543 YYYZ= -0.0409 ZZZX= 0.1734 ZZZY= -0.1132 XXYY= -60.8347 XXZZ= -60.3238 YYZZ= -66.3139 XXYZ= 0.1540 YYXZ= 0.1640 ZZXY= -1.3171 N-N= 3.004471191984D+02 E-N=-1.770961503093D+03 KE= 5.008178114548D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.194262865 -0.000003431 -0.000004789 2 1 -0.014667484 0.012970396 0.000002476 3 1 -0.014674177 -0.006484393 -0.011233250 4 1 -0.014671795 -0.006488124 0.011229612 5 6 0.064753404 0.091594817 -0.158624166 6 1 -0.001234080 0.017714503 -0.008238380 7 1 0.017116943 0.004768023 -0.008231936 8 1 -0.001212653 -0.001735833 -0.019467875 9 6 0.064745330 0.091579721 0.158608381 10 1 -0.001225800 -0.001726910 0.019465126 11 1 0.017117836 0.004755092 0.008239764 12 1 -0.001221625 0.017728885 0.008237863 13 6 0.064759980 -0.183137379 0.000007084 14 1 0.017113705 -0.009503078 -0.000002008 15 1 -0.001223503 -0.015984811 0.011229277 16 1 -0.001223605 -0.015989064 -0.011229386 17 15 0.000010386 -0.000058412 0.000012208 ------------------------------------------------------------------- Cartesian Forces: Max 0.194262865 RMS 0.055227081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.238292334 RMS 0.053285839 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=-2.60685980D-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)= 0.07365124 RMS(Int)= 0.00007498 Iteration 2 RMS(Cart)= 0.00006004 RMS(Int)= 0.00004446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R2 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R3 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R4 2.91018 0.23828 0.00000 0.14451 0.14451 3.05468 R5 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R6 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R7 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R8 2.91018 0.23829 0.00000 0.14452 0.14452 3.05469 R9 2.02201 0.01712 0.00000 0.01490 0.01490 2.03691 R10 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R11 2.02201 0.01712 0.00000 0.01491 0.01491 2.03692 R12 2.91018 0.23828 0.00000 0.14451 0.14451 3.05469 R13 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R14 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R15 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R16 2.91018 0.23824 0.00000 0.14449 0.14449 3.05467 A1 1.91063 -0.00961 0.00000 -0.01260 -0.01268 1.89796 A2 1.91063 -0.00961 0.00000 -0.01259 -0.01268 1.89796 A3 1.91063 0.00961 0.00000 0.01259 0.01250 1.92313 A4 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A5 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A6 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A7 1.91063 -0.00961 0.00000 -0.01260 -0.01268 1.89796 A8 1.91063 -0.00961 0.00000 -0.01260 -0.01268 1.89796 A9 1.91063 0.00961 0.00000 0.01259 0.01251 1.92314 A10 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A11 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A12 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A13 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A14 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A15 1.91063 0.00961 0.00000 0.01260 0.01251 1.92314 A16 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A17 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A18 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A19 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A20 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A21 1.91063 0.00961 0.00000 0.01259 0.01251 1.92314 A22 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A23 1.91063 0.00960 0.00000 0.01258 0.01250 1.92313 A24 1.91063 0.00961 0.00000 0.01259 0.01251 1.92314 A25 1.91063 -0.00001 0.00000 -0.00001 -0.00001 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00001 0.00000 0.00001 0.00001 1.91064 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04721 D2 1.04718 0.00000 0.00000 -0.00001 -0.00001 1.04717 D3 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14157 D4 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D5 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14157 D6 -1.04722 0.00000 0.00000 -0.00001 -0.00001 -1.04722 D7 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D8 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D9 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D10 1.04526 0.00000 0.00000 0.00001 0.00001 1.04527 D11 -1.04914 0.00001 0.00000 0.00002 0.00002 -1.04912 D12 3.13965 0.00001 0.00000 0.00002 0.00002 3.13967 D13 3.13965 0.00000 0.00000 0.00001 0.00001 3.13966 D14 1.04526 0.00001 0.00000 0.00002 0.00002 1.04528 D15 -1.04914 0.00001 0.00000 0.00002 0.00002 -1.04912 D16 -1.04914 0.00001 0.00000 0.00001 0.00001 -1.04913 D17 3.13965 0.00001 0.00000 0.00002 0.00002 3.13967 D18 1.04526 0.00001 0.00000 0.00002 0.00002 1.04528 D19 1.04698 0.00000 0.00000 0.00000 0.00000 1.04699 D20 3.14138 0.00000 0.00000 -0.00001 -0.00001 3.14137 D21 -1.04741 0.00000 0.00000 0.00000 0.00000 -1.04741 D22 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D23 -1.04741 0.00000 0.00000 -0.00001 -0.00001 -1.04742 D24 1.04698 0.00000 0.00000 0.00000 0.00000 1.04698 D25 -1.04741 0.00000 0.00000 0.00001 0.00001 -1.04741 D26 1.04698 0.00000 0.00000 -0.00001 -0.00001 1.04698 D27 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D28 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D29 1.04703 0.00000 0.00000 0.00000 0.00000 1.04703 D30 -1.04736 0.00000 0.00000 0.00000 0.00000 -1.04736 D31 -1.04736 0.00000 0.00000 0.00000 0.00000 -1.04736 D32 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D33 1.04703 0.00000 0.00000 0.00000 0.00000 1.04703 D34 1.04703 0.00000 0.00000 0.00000 0.00000 1.04703 D35 -1.04736 0.00000 0.00000 0.00000 0.00000 -1.04736 D36 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 Item Value Threshold Converged? Maximum Force 0.238292 0.000450 NO RMS Force 0.053286 0.000300 NO Maximum Displacement 0.173461 0.001800 NO RMS Displacement 0.073658 0.001200 NO Predicted change in Energy=-1.158213D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.747614 -0.016378 -0.000004 2 1 0 -2.119571 0.995300 0.000017 3 1 0 -2.119612 -0.522186 -0.876144 4 1 0 -2.119611 -0.522222 0.876114 5 6 0 0.407683 0.745610 -1.319846 6 1 0 0.053188 1.763456 -1.332490 7 1 0 1.485484 0.754037 -1.330563 8 1 0 0.056358 0.245405 -2.207657 9 6 0 0.407685 0.745605 1.319841 10 1 0 0.054591 0.246645 2.207650 11 1 0 1.485489 0.752152 1.331637 12 1 0 0.054965 1.764085 1.331418 13 6 0 0.407660 -1.540421 0.000005 14 1 0 1.485461 -1.553913 -0.000160 15 1 0 0.054874 -2.059675 0.876222 16 1 0 0.054608 -2.059787 -0.876038 17 15 0 -0.131145 -0.016403 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077889 0.000000 3 H 1.077889 1.752261 0.000000 4 H 1.077888 1.752261 1.752258 0.000000 5 C 2.639681 2.862061 2.862061 3.580063 0.000000 6 H 2.861157 2.662052 3.186451 3.850106 1.077885 7 H 3.580063 3.850334 3.851228 4.415311 1.077888 8 H 2.862967 3.189174 2.664013 3.851459 1.077888 9 C 2.639683 2.862046 3.580066 2.862080 2.639687 10 H 2.861967 3.187649 3.850719 2.662949 3.580065 11 H 3.580065 3.850817 4.415313 3.850750 2.862180 12 H 2.862171 2.663131 3.850863 3.187990 2.861975 13 C 2.639681 3.580053 2.862087 2.862061 2.639687 14 H 3.580055 4.415285 3.850761 3.850817 2.861990 15 H 2.862131 3.850820 3.187953 2.663108 3.580057 16 H 2.861986 3.850725 2.662978 3.187691 2.862147 17 P 1.616470 2.231005 2.231019 2.231015 1.616475 6 7 8 9 10 6 H 0.000000 7 H 1.752257 0.000000 8 H 1.752258 1.752257 0.000000 9 C 2.862962 2.861182 3.580066 0.000000 10 H 3.851404 3.850175 4.415307 1.077887 0.000000 11 H 3.189325 2.662200 3.850430 1.077888 1.752257 12 H 2.663909 3.186334 3.851161 1.077890 1.752257 13 C 3.580056 2.862980 2.861182 2.639674 2.862160 14 H 3.851162 2.663945 3.186366 2.862130 3.188075 15 H 4.415285 3.851430 3.850157 2.861969 2.663045 16 H 3.850395 3.189295 2.662166 3.580052 3.850813 17 P 2.231010 2.231023 2.231020 1.616470 2.231011 11 12 13 14 15 11 H 0.000000 12 H 1.752257 0.000000 13 C 2.861967 3.580058 0.000000 14 H 2.663010 3.850783 1.077886 0.000000 15 H 3.187544 3.850758 1.077886 1.752261 0.000000 16 H 3.850748 4.415298 1.077886 1.752259 1.752260 17 P 2.231018 2.231020 1.616459 2.230998 2.230992 16 17 16 H 0.000000 17 P 2.231001 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445864 1.471553 0.498704 2 1 0 0.896344 1.412407 1.476156 3 1 0 1.160939 1.895953 -0.187151 4 1 0 -0.411878 2.122201 0.551405 5 6 0 1.298103 -0.960530 -0.072764 6 1 0 1.757255 -1.039634 0.899223 7 1 0 1.013340 -1.946410 -0.402603 8 1 0 2.019879 -0.558659 -0.765138 9 6 0 -1.071250 -0.619720 1.039875 10 1 0 -1.942332 0.012523 1.097542 11 1 0 -1.376866 -1.601956 0.717922 12 1 0 -0.634109 -0.697561 2.022064 13 6 0 -0.672714 0.108696 -1.465811 14 1 0 -0.974486 -0.867203 -1.809893 15 1 0 -1.540456 0.747141 -1.430430 16 1 0 0.032386 0.521193 -2.169032 17 15 0 -0.000002 0.000001 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0840195 4.0840026 4.0839940 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 288.4803391365 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 1.41D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.767297 -0.167377 0.501305 0.363226 Ang= -79.78 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. 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) = -500.737348274 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.111785922 0.000000181 -0.000007674 2 1 -0.008878767 0.008980916 -0.000002767 3 1 -0.008878063 -0.004488514 -0.007778526 4 1 -0.008877963 -0.004491971 0.007777028 5 6 0.037267330 0.052691227 -0.091263734 6 1 -0.001284672 0.011665832 -0.004659731 7 1 0.011425712 0.002693897 -0.004651218 8 1 -0.001267184 -0.001803906 -0.012434917 9 6 0.037257451 0.052698889 0.091272260 10 1 -0.001275216 -0.001800051 0.012437364 11 1 0.011424610 0.002685511 0.004658047 12 1 -0.001272178 0.011667614 0.004654376 13 6 0.037264320 -0.105403409 0.000007379 14 1 0.011432142 -0.005381140 -0.000002132 15 1 -0.001276717 -0.009864910 0.007777771 16 1 -0.001276458 -0.009867250 -0.007775918 17 15 0.000001574 0.000017085 -0.000007607 ------------------------------------------------------------------- Cartesian Forces: Max 0.111785922 RMS 0.031900142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.138433429 RMS 0.031017503 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)= 0.10803155 RMS(Int)= 0.01970705 Iteration 2 RMS(Cart)= 0.03938462 RMS(Int)= 0.00024896 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00024896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03691 0.01149 0.02981 0.00000 0.02981 2.06673 R2 2.03691 0.01149 0.02982 0.00000 0.02982 2.06673 R3 2.03691 0.01149 0.02981 0.00000 0.02981 2.06673 R4 3.05468 0.13842 0.28901 0.00000 0.28901 3.34370 R5 2.03691 0.01149 0.02980 0.00000 0.02980 2.06671 R6 2.03691 0.01149 0.02981 0.00000 0.02981 2.06673 R7 2.03691 0.01149 0.02981 0.00000 0.02981 2.06673 R8 3.05469 0.13841 0.28903 0.00000 0.28903 3.34373 R9 2.03691 0.01149 0.02981 0.00000 0.02981 2.06672 R10 2.03691 0.01149 0.02981 0.00000 0.02981 2.06673 R11 2.03692 0.01149 0.02982 0.00000 0.02982 2.06674 R12 3.05469 0.13842 0.28902 0.00000 0.28902 3.34370 R13 2.03691 0.01150 0.02980 0.00000 0.02980 2.06671 R14 2.03691 0.01149 0.02980 0.00000 0.02980 2.06671 R15 2.03691 0.01149 0.02981 0.00000 0.02981 2.06672 R16 3.05467 0.13843 0.28897 0.00000 0.28897 3.34364 A1 1.89796 -0.00533 -0.02535 0.00000 -0.02580 1.87216 A2 1.89796 -0.00533 -0.02535 0.00000 -0.02579 1.87217 A3 1.92313 0.00520 0.02500 0.00000 0.02453 1.94766 A4 1.89795 -0.00533 -0.02536 0.00000 -0.02580 1.87215 A5 1.92315 0.00519 0.02504 0.00000 0.02456 1.94772 A6 1.92315 0.00519 0.02503 0.00000 0.02456 1.94771 A7 1.89796 -0.00532 -0.02536 0.00000 -0.02580 1.87216 A8 1.89796 -0.00533 -0.02535 0.00000 -0.02580 1.87216 A9 1.92314 0.00519 0.02501 0.00000 0.02454 1.94768 A10 1.89795 -0.00533 -0.02536 0.00000 -0.02581 1.87215 A11 1.92315 0.00519 0.02504 0.00000 0.02456 1.94772 A12 1.92315 0.00520 0.02503 0.00000 0.02455 1.94770 A13 1.89795 -0.00533 -0.02536 0.00000 -0.02580 1.87215 A14 1.89795 -0.00533 -0.02536 0.00000 -0.02581 1.87215 A15 1.92314 0.00520 0.02502 0.00000 0.02455 1.94769 A16 1.89795 -0.00533 -0.02537 0.00000 -0.02581 1.87214 A17 1.92315 0.00519 0.02504 0.00000 0.02456 1.94771 A18 1.92315 0.00519 0.02504 0.00000 0.02456 1.94772 A19 1.89796 -0.00533 -0.02534 0.00000 -0.02578 1.87218 A20 1.89796 -0.00533 -0.02534 0.00000 -0.02579 1.87217 A21 1.92314 0.00520 0.02502 0.00000 0.02454 1.94768 A22 1.89796 -0.00533 -0.02534 0.00000 -0.02578 1.87218 A23 1.92313 0.00519 0.02500 0.00000 0.02452 1.94766 A24 1.92314 0.00519 0.02502 0.00000 0.02455 1.94769 A25 1.91063 0.00000 -0.00002 0.00000 -0.00002 1.91061 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91064 0.00000 0.00001 0.00000 0.00001 1.91065 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91064 0.00000 0.00002 0.00000 0.00002 1.91066 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -1.04721 0.00000 0.00001 0.00000 0.00001 -1.04721 D2 1.04717 0.00000 -0.00001 0.00000 -0.00001 1.04716 D3 3.14157 0.00000 -0.00001 0.00000 -0.00001 3.14156 D4 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D5 3.14157 0.00000 -0.00001 0.00000 -0.00001 3.14155 D6 -1.04722 0.00000 -0.00001 0.00000 -0.00001 -1.04723 D7 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D8 -1.04722 0.00000 -0.00001 0.00000 -0.00001 -1.04723 D9 1.04718 0.00000 -0.00001 0.00000 -0.00001 1.04717 D10 1.04527 0.00001 0.00002 0.00000 0.00002 1.04528 D11 -1.04912 0.00000 0.00004 0.00000 0.00004 -1.04908 D12 3.13967 0.00000 0.00003 0.00000 0.00003 3.13970 D13 3.13966 0.00001 0.00002 0.00000 0.00002 3.13968 D14 1.04528 0.00000 0.00004 0.00000 0.00004 1.04531 D15 -1.04912 0.00000 0.00003 0.00000 0.00003 -1.04909 D16 -1.04913 0.00001 0.00002 0.00000 0.00002 -1.04910 D17 3.13967 0.00001 0.00004 0.00000 0.00004 3.13971 D18 1.04528 0.00001 0.00003 0.00000 0.00003 1.04531 D19 1.04699 0.00000 0.00001 0.00000 0.00001 1.04700 D20 3.14137 0.00000 -0.00002 0.00000 -0.00002 3.14136 D21 -1.04741 0.00000 0.00000 0.00000 0.00000 -1.04741 D22 3.14138 0.00000 0.00001 0.00000 0.00001 3.14139 D23 -1.04742 0.00000 -0.00001 0.00000 -0.00001 -1.04743 D24 1.04698 0.00000 0.00000 0.00000 0.00000 1.04698 D25 -1.04741 0.00000 0.00001 0.00000 0.00001 -1.04739 D26 1.04698 0.00000 -0.00001 0.00000 -0.00001 1.04696 D27 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D28 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D29 1.04703 0.00000 0.00001 0.00000 0.00001 1.04704 D30 -1.04736 0.00000 0.00000 0.00000 0.00000 -1.04736 D31 -1.04736 0.00000 0.00000 0.00000 0.00000 -1.04736 D32 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D33 1.04703 0.00000 0.00000 0.00000 0.00000 1.04703 D34 1.04703 0.00000 0.00000 0.00000 0.00000 1.04703 D35 -1.04736 0.00000 0.00000 0.00000 0.00000 -1.04736 D36 3.14143 0.00000 0.00000 0.00000 0.00000 3.14142 Item Value Threshold Converged? Maximum Force 0.138433 0.000450 NO RMS Force 0.031018 0.000300 NO Maximum Displacement 0.346720 0.001800 NO RMS Displacement 0.147237 0.001200 NO Predicted change in Energy=-4.724007D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.900547 -0.016385 -0.000013 2 1 0 -2.303002 1.000540 0.000010 3 1 0 -2.303088 -0.524798 -0.880685 4 1 0 -2.303085 -0.524840 0.880633 5 6 0 0.458657 0.817706 -1.444728 6 1 0 0.111872 1.854299 -1.480757 7 1 0 1.551568 0.839653 -1.478888 8 1 0 0.115026 0.328422 -2.360491 9 6 0 0.458666 0.817688 1.444713 10 1 0 0.113278 0.329632 2.360466 11 1 0 1.551579 0.837763 1.479939 12 1 0 0.113656 1.854923 1.479713 13 6 0 0.458644 -1.684614 0.000016 14 1 0 1.551550 -1.725128 -0.000142 15 1 0 0.113553 -2.233493 0.880772 16 1 0 0.113303 -2.233636 -0.880555 17 15 0 -0.131138 -0.016425 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093666 0.000000 3 H 1.093667 1.761329 0.000000 4 H 1.093664 1.761329 1.761318 0.000000 5 C 2.889421 3.122093 3.122130 3.851877 0.000000 6 H 3.121200 2.958580 3.442705 4.131402 1.093656 7 H 3.851878 4.131675 4.132547 4.720967 1.093664 8 H 3.123025 3.445370 2.960589 4.132820 1.093665 9 C 2.889428 3.122085 3.851886 3.122152 2.889441 10 H 3.122031 3.443875 4.132062 2.959533 3.851883 11 H 3.851883 4.132129 4.720972 4.132105 3.122268 12 H 3.122242 2.959684 4.132216 3.444243 3.122050 13 C 2.889424 3.851849 3.122174 3.122132 2.889444 14 H 3.851854 4.720894 4.132116 4.132151 3.122058 15 H 3.122171 4.132124 3.444202 2.959668 3.851864 16 H 3.122043 4.132048 2.959573 3.443936 3.122218 17 P 1.769409 2.398168 2.398210 2.398199 1.769424 6 7 8 9 10 6 H 0.000000 7 H 1.761315 0.000000 8 H 1.761318 1.761316 0.000000 9 C 3.123012 3.121275 3.851889 0.000000 10 H 4.132748 4.131518 4.720958 1.093661 0.000000 11 H 3.445551 2.958828 4.131830 1.093665 1.761316 12 H 2.960470 3.442627 4.132478 1.093670 1.761317 13 C 3.851862 3.123069 3.121279 2.889405 3.122209 14 H 4.132456 2.960539 3.442662 3.122165 3.444291 15 H 4.720896 4.132809 4.131489 3.121992 2.959579 16 H 4.131762 3.445535 2.958776 3.851846 4.132137 17 P 2.398185 2.398222 2.398212 1.769411 2.398188 11 12 13 14 15 11 H 0.000000 12 H 1.761317 0.000000 13 C 3.122029 3.851862 0.000000 14 H 2.959570 4.132103 1.093657 0.000000 15 H 3.443768 4.132055 1.093658 1.761329 0.000000 16 H 4.132077 4.720930 1.093659 1.761324 1.761327 17 P 2.398208 2.398213 1.769378 2.398147 2.398131 16 17 16 H 0.000000 17 P 2.398155 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535125 1.574738 0.603846 2 1 0 1.051610 1.483443 1.563541 3 1 0 1.226138 2.059016 -0.091916 4 1 0 -0.307161 2.256421 0.752044 5 6 0 1.403130 -1.055500 -0.219060 6 1 0 1.941799 -1.209074 0.720266 7 1 0 1.110867 -2.041706 -0.590653 8 1 0 2.114301 -0.636038 -0.936271 9 6 0 -1.112227 -0.731683 1.165495 10 1 0 -1.994439 -0.105945 1.327510 11 1 0 -1.465620 -1.709289 0.825637 12 1 0 -0.635678 -0.879162 2.138771 13 6 0 -0.826017 0.212441 -1.550269 14 1 0 -1.172128 -0.742343 -1.956077 15 1 0 -1.701466 0.860877 -1.454311 16 1 0 -0.168157 0.663772 -2.298340 17 15 0 -0.000009 0.000003 -0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4484052 3.4483621 3.4483439 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 267.4194886254 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 2.81D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999197 -0.027447 -0.028851 0.004352 Ang= -4.59 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. 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) = -500.822927900 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025298762 -0.000001878 -0.000005821 2 1 0.002169115 0.001396128 -0.000003084 3 1 0.002171907 -0.000697049 -0.001208528 4 1 0.002172575 -0.000699692 0.001210391 5 6 0.008430792 0.011922405 -0.020652827 6 1 -0.001379514 0.000147485 0.002176104 7 1 0.000597235 -0.001260248 0.002173560 8 1 -0.001384548 -0.001952642 0.000965328 9 6 0.008428560 0.011932920 0.020659296 10 1 -0.001381388 -0.001955113 -0.000962713 11 1 0.000592431 -0.001257993 -0.002179811 12 1 -0.001384024 0.000137133 -0.002175759 13 6 0.008438091 -0.023849858 -0.000003251 14 1 0.000598538 0.002515021 -0.000002278 15 1 -0.001378529 0.001805522 0.001212441 16 1 -0.001380153 0.001809914 -0.001208046 17 15 -0.000012326 0.000007945 0.000004996 ------------------------------------------------------------------- Cartesian Forces: Max 0.025298762 RMS 0.007194764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018798660 RMS 0.004372274 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08284 Eigenvalues --- 0.08284 0.08284 0.08284 0.08284 0.08284 Eigenvalues --- 0.08284 0.08284 0.08312 0.08312 0.08312 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16259 0.16259 0.16449 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37566 0.41176 0.64821 0.64821 0.64821 RFO step: Lambda=-1.75669129D-03 EMin= 4.60355374D-02 Quartic linear search produced a step of 0.22329. Iteration 1 RMS(Cart)= 0.02494297 RMS(Int)= 0.00014000 Iteration 2 RMS(Cart)= 0.00013275 RMS(Int)= 0.00008749 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06673 0.00050 0.00666 -0.00192 0.00474 2.07147 R2 2.06673 0.00050 0.00666 -0.00193 0.00473 2.07146 R3 2.06673 0.00050 0.00666 -0.00192 0.00473 2.07146 R4 3.34370 0.01879 0.06453 0.00852 0.07306 3.41676 R5 2.06671 0.00050 0.00665 -0.00191 0.00475 2.07146 R6 2.06673 0.00050 0.00666 -0.00191 0.00475 2.07148 R7 2.06673 0.00050 0.00666 -0.00192 0.00474 2.07147 R8 3.34373 0.01879 0.06454 0.00853 0.07307 3.41680 R9 2.06672 0.00050 0.00666 -0.00191 0.00474 2.07146 R10 2.06673 0.00050 0.00666 -0.00192 0.00474 2.07146 R11 2.06674 0.00050 0.00666 -0.00193 0.00473 2.07147 R12 3.34370 0.01879 0.06454 0.00853 0.07306 3.41676 R13 2.06671 0.00050 0.00665 -0.00191 0.00474 2.07145 R14 2.06671 0.00051 0.00666 -0.00190 0.00475 2.07147 R15 2.06672 0.00050 0.00666 -0.00192 0.00473 2.07145 R16 3.34364 0.01880 0.06453 0.00854 0.07307 3.41671 A1 1.87216 0.00261 -0.00576 0.02120 0.01528 1.88744 A2 1.87217 0.00261 -0.00576 0.02122 0.01530 1.88747 A3 1.94766 -0.00243 0.00548 -0.01973 -0.01442 1.93324 A4 1.87215 0.00261 -0.00576 0.02122 0.01530 1.88745 A5 1.94772 -0.00243 0.00548 -0.01973 -0.01441 1.93331 A6 1.94771 -0.00243 0.00548 -0.01974 -0.01442 1.93328 A7 1.87216 0.00261 -0.00576 0.02120 0.01529 1.88744 A8 1.87216 0.00261 -0.00576 0.02121 0.01530 1.88746 A9 1.94768 -0.00242 0.00548 -0.01969 -0.01437 1.93330 A10 1.87215 0.00261 -0.00576 0.02120 0.01528 1.88742 A11 1.94772 -0.00243 0.00549 -0.01975 -0.01443 1.93329 A12 1.94770 -0.00243 0.00548 -0.01974 -0.01442 1.93328 A13 1.87215 0.00261 -0.00576 0.02122 0.01530 1.88745 A14 1.87215 0.00261 -0.00576 0.02121 0.01529 1.88744 A15 1.94769 -0.00242 0.00548 -0.01970 -0.01439 1.93331 A16 1.87214 0.00261 -0.00576 0.02123 0.01531 1.88745 A17 1.94771 -0.00244 0.00548 -0.01979 -0.01447 1.93325 A18 1.94772 -0.00243 0.00548 -0.01973 -0.01441 1.93331 A19 1.87218 0.00261 -0.00576 0.02120 0.01528 1.88747 A20 1.87217 0.00261 -0.00576 0.02120 0.01528 1.88746 A21 1.94768 -0.00243 0.00548 -0.01979 -0.01448 1.93320 A22 1.87218 0.00260 -0.00576 0.02118 0.01526 1.88744 A23 1.94766 -0.00242 0.00548 -0.01965 -0.01434 1.93332 A24 1.94769 -0.00242 0.00548 -0.01969 -0.01438 1.93331 A25 1.91061 0.00000 0.00000 0.00000 -0.00001 1.91060 A26 1.91063 0.00000 0.00000 0.00001 0.00001 1.91063 A27 1.91065 0.00001 0.00000 0.00007 0.00007 1.91072 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91066 -0.00001 0.00000 -0.00006 -0.00006 1.91060 A30 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 D1 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04720 D2 1.04716 0.00000 0.00000 0.00001 0.00001 1.04717 D3 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14159 D4 1.04718 0.00000 0.00000 -0.00001 -0.00001 1.04717 D5 3.14155 0.00000 0.00000 -0.00001 -0.00001 3.14154 D6 -1.04723 0.00000 0.00000 0.00002 0.00002 -1.04722 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04723 0.00000 0.00000 0.00000 0.00000 -1.04723 D9 1.04717 0.00000 0.00000 0.00003 0.00003 1.04720 D10 1.04528 0.00000 0.00000 0.00011 0.00011 1.04539 D11 -1.04908 0.00000 0.00001 0.00010 0.00011 -1.04898 D12 3.13970 0.00001 0.00001 0.00015 0.00016 3.13986 D13 3.13968 0.00000 0.00000 0.00011 0.00012 3.13980 D14 1.04531 0.00000 0.00001 0.00011 0.00011 1.04543 D15 -1.04909 0.00001 0.00001 0.00016 0.00017 -1.04892 D16 -1.04910 0.00000 0.00000 0.00008 0.00008 -1.04902 D17 3.13971 0.00000 0.00001 0.00007 0.00008 3.13979 D18 1.04531 0.00001 0.00001 0.00013 0.00013 1.04544 D19 1.04700 0.00000 0.00000 0.00005 0.00006 1.04705 D20 3.14136 0.00000 0.00000 0.00006 0.00005 3.14141 D21 -1.04741 0.00000 0.00000 -0.00003 -0.00003 -1.04744 D22 3.14139 0.00000 0.00000 0.00005 0.00005 3.14144 D23 -1.04743 0.00000 0.00000 0.00005 0.00004 -1.04739 D24 1.04698 0.00000 0.00000 -0.00004 -0.00004 1.04695 D25 -1.04739 0.00000 0.00000 0.00004 0.00004 -1.04736 D26 1.04696 0.00000 0.00000 0.00004 0.00003 1.04700 D27 3.14138 0.00000 0.00000 -0.00005 -0.00005 3.14134 D28 3.14143 0.00000 0.00000 -0.00004 -0.00004 3.14139 D29 1.04704 0.00000 0.00000 -0.00004 -0.00004 1.04700 D30 -1.04736 0.00000 0.00000 0.00000 0.00000 -1.04736 D31 -1.04736 0.00000 0.00000 -0.00005 -0.00005 -1.04741 D32 3.14143 0.00000 0.00000 -0.00005 -0.00005 3.14138 D33 1.04703 0.00000 0.00000 0.00000 0.00000 1.04703 D34 1.04703 0.00000 0.00000 -0.00001 -0.00002 1.04701 D35 -1.04736 0.00000 0.00000 -0.00002 -0.00002 -1.04738 D36 3.14142 0.00000 0.00000 0.00003 0.00003 3.14145 Item Value Threshold Converged? Maximum Force 0.018799 0.000450 NO RMS Force 0.004372 0.000300 NO Maximum Displacement 0.073145 0.001800 NO RMS Displacement 0.024842 0.001200 NO Predicted change in Energy=-1.885079D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.939254 -0.016350 -0.000018 2 1 0 -2.327868 1.008627 -0.000018 3 1 0 -2.327990 -0.528769 -0.887653 4 1 0 -2.327999 -0.528807 0.887593 5 6 0 0.471532 0.835897 -1.476281 6 1 0 0.116473 1.872726 -1.498715 7 1 0 1.567427 0.849873 -1.496875 8 1 0 0.119443 0.334777 -2.385405 9 6 0 0.471519 0.835904 1.476298 10 1 0 0.117776 0.335986 2.385439 11 1 0 1.567410 0.848110 1.497861 12 1 0 0.118118 1.873325 1.497709 13 6 0 0.471571 -1.721049 0.000013 14 1 0 1.567459 -1.745741 -0.000175 15 1 0 0.118177 -2.258338 0.887722 16 1 0 0.117882 -2.258429 -0.887515 17 15 0 -0.131184 -0.016435 0.000019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096174 0.000000 3 H 1.096169 1.775241 0.000000 4 H 1.096170 1.775262 1.775246 0.000000 5 C 2.952552 3.169515 3.169561 3.909947 0.000000 6 H 3.168709 2.994589 3.480801 4.175796 1.096168 7 H 3.909953 4.176015 4.176850 4.770826 1.096178 8 H 3.170425 3.483314 2.996481 4.177111 1.096173 9 C 2.952570 3.169528 3.909968 3.169591 2.952578 10 H 3.169529 3.481956 4.176446 2.995533 3.909978 11 H 3.909939 4.176434 4.770809 4.176426 3.169640 12 H 3.169674 2.995619 4.176536 3.482236 3.169507 13 C 2.952639 3.909986 3.169704 3.169673 2.952527 14 H 3.909965 4.770756 4.176501 4.176560 3.169353 15 H 3.169797 4.176634 3.482399 2.995839 3.909944 16 H 3.169602 4.176482 2.995666 3.482088 3.169632 17 P 1.808070 2.424082 2.424130 2.424110 1.808092 6 7 8 9 10 6 H 0.000000 7 H 1.775246 0.000000 8 H 1.775251 1.775237 0.000000 9 C 3.170451 3.168748 3.909966 0.000000 10 H 4.177107 4.175874 4.770844 1.096170 0.000000 11 H 3.483465 2.994736 4.176108 1.096171 1.775248 12 H 2.996424 3.480730 4.176806 1.096173 1.775240 13 C 3.909924 3.170365 3.168696 2.952529 3.169672 14 H 4.176636 2.996218 3.480607 3.169534 3.482286 15 H 4.770826 4.177033 4.175836 3.169480 2.995609 16 H 4.176124 3.483395 2.994728 3.909932 4.176507 17 P 2.424143 2.424141 2.424131 1.808074 2.424130 11 12 13 14 15 11 H 0.000000 12 H 1.775251 0.000000 13 C 3.169384 3.909930 0.000000 14 H 2.995358 4.176348 1.096167 0.000000 15 H 3.481747 4.176449 1.096173 1.775256 0.000000 16 H 4.176330 4.770816 1.096165 1.775245 1.775237 17 P 2.424085 2.424133 1.808044 2.424023 2.424114 16 17 16 H 0.000000 17 P 2.424106 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.605809 0.161485 -0.815168 2 1 0 2.404955 0.294155 -0.076682 3 1 0 1.832998 -0.732772 -1.407008 4 1 0 1.615138 1.027216 -1.487485 5 6 0 0.023437 -1.435980 1.098407 6 1 0 0.800785 -1.327416 1.863605 7 1 0 -0.941118 -1.552950 1.605908 8 1 0 0.225722 -2.353735 0.534136 9 6 0 -0.338877 1.491229 0.964621 10 1 0 -0.357720 2.376377 0.318288 11 1 0 -1.309385 1.415885 1.468633 12 1 0 0.431881 1.643170 1.729108 13 6 0 -1.290365 -0.216746 -1.247826 14 1 0 -2.274546 -0.317179 -0.775721 15 1 0 -1.323443 0.643553 -1.926344 16 1 0 -1.105372 -1.116412 -1.846119 17 15 0 0.000006 0.000012 -0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3251585 3.3250921 3.3249851 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.1406236271 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.29D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.748501 0.461988 -0.118004 0.460856 Ang= 83.08 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. 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) = -500.826594592 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008324160 -0.000001079 -0.000003489 2 1 0.002110616 -0.000899984 0.000002505 3 1 0.002110822 0.000445560 0.000776020 4 1 0.002109028 0.000447955 -0.000775731 5 6 0.002780331 0.003926810 -0.006797639 6 1 -0.000278772 -0.001741158 0.001468309 7 1 -0.001551605 -0.000846819 0.001461144 8 1 -0.000286560 -0.000393368 0.002243767 9 6 0.002773723 0.003917521 0.006792265 10 1 -0.000280392 -0.000399279 -0.002241979 11 1 -0.001549222 -0.000845109 -0.001462976 12 1 -0.000279503 -0.001742251 -0.001464471 13 6 0.002775876 -0.007852491 -0.000005903 14 1 -0.001547304 0.001689018 -0.000001655 15 1 -0.000278692 0.002135455 -0.000776534 16 1 -0.000282384 0.002140661 0.000772570 17 15 -0.000001801 0.000018559 0.000013797 ------------------------------------------------------------------- Cartesian Forces: Max 0.008324160 RMS 0.002583068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002001916 RMS 0.001176137 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.67D-03 DEPred=-1.89D-03 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 8.4853D-01 4.9223D-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 0.08311 Eigenvalues --- 0.08312 0.08312 0.08394 0.08394 0.08394 Eigenvalues --- 0.08394 0.08394 0.08394 0.08394 0.08394 Eigenvalues --- 0.14009 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 0.27846 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38336 0.64821 0.64821 0.64821 RFO step: Lambda=-4.76564786D-04 EMin= 4.60355062D-02 Quartic linear search produced a step of 0.23186. Iteration 1 RMS(Cart)= 0.00542697 RMS(Int)= 0.00008644 Iteration 2 RMS(Cart)= 0.00007408 RMS(Int)= 0.00005406 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07147 -0.00159 0.00110 -0.00515 -0.00405 2.06741 R2 2.07146 -0.00158 0.00110 -0.00514 -0.00404 2.06742 R3 2.07146 -0.00159 0.00110 -0.00514 -0.00404 2.06742 R4 3.41676 0.00199 0.01694 -0.00088 0.01606 3.43282 R5 2.07146 -0.00159 0.00110 -0.00515 -0.00405 2.06741 R6 2.07148 -0.00159 0.00110 -0.00515 -0.00405 2.06742 R7 2.07147 -0.00159 0.00110 -0.00515 -0.00405 2.06742 R8 3.41680 0.00199 0.01694 -0.00088 0.01606 3.43286 R9 2.07146 -0.00159 0.00110 -0.00515 -0.00405 2.06741 R10 2.07146 -0.00159 0.00110 -0.00515 -0.00405 2.06742 R11 2.07147 -0.00159 0.00110 -0.00514 -0.00404 2.06742 R12 3.41676 0.00199 0.01694 -0.00090 0.01604 3.43281 R13 2.07145 -0.00159 0.00110 -0.00514 -0.00404 2.06741 R14 2.07147 -0.00158 0.00110 -0.00514 -0.00404 2.06743 R15 2.07145 -0.00159 0.00110 -0.00514 -0.00404 2.06741 R16 3.41671 0.00200 0.01694 -0.00087 0.01607 3.43278 A1 1.88744 0.00171 0.00354 0.00944 0.01288 1.90032 A2 1.88747 0.00171 0.00355 0.00941 0.01286 1.90033 A3 1.93324 -0.00164 -0.00334 -0.00900 -0.01244 1.92080 A4 1.88745 0.00171 0.00355 0.00942 0.01287 1.90032 A5 1.93331 -0.00164 -0.00334 -0.00902 -0.01246 1.92085 A6 1.93328 -0.00163 -0.00334 -0.00899 -0.01243 1.92085 A7 1.88744 0.00171 0.00354 0.00943 0.01288 1.90032 A8 1.88746 0.00171 0.00355 0.00943 0.01288 1.90033 A9 1.93330 -0.00164 -0.00333 -0.00902 -0.01245 1.92085 A10 1.88742 0.00171 0.00354 0.00943 0.01288 1.90030 A11 1.93329 -0.00163 -0.00335 -0.00897 -0.01242 1.92087 A12 1.93328 -0.00164 -0.00334 -0.00904 -0.01249 1.92079 A13 1.88745 0.00171 0.00355 0.00943 0.01288 1.90033 A14 1.88744 0.00171 0.00355 0.00944 0.01288 1.90032 A15 1.93331 -0.00164 -0.00334 -0.00902 -0.01245 1.92085 A16 1.88745 0.00171 0.00355 0.00941 0.01286 1.90031 A17 1.93325 -0.00163 -0.00335 -0.00898 -0.01243 1.92081 A18 1.93331 -0.00164 -0.00334 -0.00902 -0.01246 1.92084 A19 1.88747 0.00171 0.00354 0.00941 0.01285 1.90032 A20 1.88746 0.00171 0.00354 0.00943 0.01287 1.90033 A21 1.93320 -0.00163 -0.00336 -0.00898 -0.01244 1.92077 A22 1.88744 0.00171 0.00354 0.00943 0.01287 1.90031 A23 1.93332 -0.00163 -0.00333 -0.00899 -0.01242 1.92090 A24 1.93331 -0.00164 -0.00333 -0.00904 -0.01247 1.92084 A25 1.91060 0.00000 0.00000 0.00000 0.00000 1.91060 A26 1.91063 0.00000 0.00000 0.00003 0.00003 1.91067 A27 1.91072 0.00000 0.00002 -0.00005 -0.00003 1.91069 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91062 A29 1.91060 0.00000 -0.00001 -0.00001 -0.00003 1.91057 A30 1.91062 0.00000 0.00000 0.00003 0.00003 1.91065 D1 -1.04720 0.00000 0.00000 -0.00001 -0.00001 -1.04721 D2 1.04717 0.00000 0.00000 0.00000 0.00001 1.04717 D3 -3.14159 0.00000 0.00001 0.00004 0.00004 -3.14154 D4 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D5 3.14154 0.00000 0.00000 0.00002 0.00001 3.14155 D6 -1.04722 0.00000 0.00000 0.00005 0.00005 -1.04716 D7 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D8 -1.04723 0.00000 0.00000 0.00001 0.00001 -1.04722 D9 1.04720 0.00000 0.00001 0.00004 0.00005 1.04725 D10 1.04539 0.00000 0.00003 0.00006 0.00008 1.04548 D11 -1.04898 0.00000 0.00002 0.00002 0.00005 -1.04893 D12 3.13986 0.00000 0.00004 -0.00001 0.00002 3.13988 D13 3.13980 0.00000 0.00003 0.00008 0.00011 3.13990 D14 1.04543 0.00000 0.00003 0.00004 0.00007 1.04549 D15 -1.04892 0.00000 0.00004 0.00001 0.00005 -1.04888 D16 -1.04902 0.00000 0.00002 0.00008 0.00010 -1.04892 D17 3.13979 0.00000 0.00002 0.00005 0.00006 3.13986 D18 1.04544 0.00000 0.00003 0.00001 0.00004 1.04549 D19 1.04705 0.00000 0.00001 -0.00003 -0.00002 1.04703 D20 3.14141 0.00000 0.00001 -0.00002 0.00000 3.14140 D21 -1.04744 0.00000 -0.00001 -0.00001 -0.00002 -1.04746 D22 3.14144 0.00000 0.00001 -0.00002 -0.00001 3.14143 D23 -1.04739 0.00000 0.00001 0.00000 0.00001 -1.04738 D24 1.04695 0.00000 -0.00001 0.00000 -0.00001 1.04694 D25 -1.04736 0.00000 0.00001 -0.00003 -0.00002 -1.04738 D26 1.04700 0.00000 0.00001 -0.00001 -0.00001 1.04699 D27 3.14134 0.00000 -0.00001 -0.00001 -0.00002 3.14131 D28 3.14139 0.00000 -0.00001 -0.00003 -0.00004 3.14135 D29 1.04700 0.00000 -0.00001 0.00001 0.00000 1.04700 D30 -1.04736 0.00000 0.00000 0.00000 0.00000 -1.04736 D31 -1.04741 0.00000 -0.00001 -0.00003 -0.00004 -1.04745 D32 3.14138 0.00000 -0.00001 0.00001 0.00000 3.14138 D33 1.04703 0.00000 0.00000 0.00000 0.00000 1.04703 D34 1.04701 0.00000 0.00000 -0.00003 -0.00004 1.04698 D35 -1.04738 0.00000 0.00000 0.00001 0.00001 -1.04737 D36 3.14145 0.00000 0.00001 0.00000 0.00001 3.14146 Item Value Threshold Converged? Maximum Force 0.002002 0.000450 NO RMS Force 0.001176 0.000300 NO Maximum Displacement 0.016051 0.001800 NO RMS Displacement 0.005451 0.001200 NO Predicted change in Energy=-3.333893D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.947747 -0.016368 -0.000025 2 1 0 -2.322864 1.011341 -0.000045 3 1 0 -2.322915 -0.530192 -0.890046 4 1 0 -2.322996 -0.530194 0.889959 5 6 0 0.474376 0.839902 -1.483196 6 1 0 0.113556 1.872659 -1.493784 7 1 0 1.568351 0.846996 -1.492015 8 1 0 0.116408 0.330576 -2.382833 9 6 0 0.474362 0.839938 1.483251 10 1 0 0.114806 0.331827 2.382938 11 1 0 1.568334 0.845318 1.492991 12 1 0 0.115164 1.873280 1.492799 13 6 0 0.474390 -1.729055 0.000002 14 1 0 1.568363 -1.740106 -0.000206 15 1 0 0.115217 -2.254097 0.890082 16 1 0 0.114868 -2.254100 -0.889922 17 15 0 -0.131180 -0.016415 0.000051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094029 0.000000 3 H 1.094031 1.780008 0.000000 4 H 1.094030 1.780010 1.780006 0.000000 5 C 2.966425 3.170754 3.170776 3.915906 0.000000 6 H 3.169971 2.984840 3.474851 4.170459 1.094025 7 H 3.915913 4.170676 4.171446 4.765819 1.094034 8 H 3.171574 3.477236 2.986575 4.171665 1.094030 9 C 2.966476 3.170807 3.915936 3.170878 2.966447 10 H 3.170785 3.476001 4.171090 2.985790 3.915920 11 H 3.915920 4.171108 4.765786 4.171106 3.170878 12 H 3.170946 2.985884 4.171194 3.476309 3.170718 13 C 2.966487 3.915917 3.170863 3.170909 2.966381 14 H 3.915904 4.765722 4.171061 4.171206 3.170569 15 H 3.171048 4.171289 3.476377 2.986089 3.915900 16 H 3.170764 4.171034 2.985740 3.476063 3.170815 17 P 1.816568 2.420695 2.420732 2.420736 1.816590 6 7 8 9 10 6 H 0.000000 7 H 1.780004 0.000000 8 H 1.780011 1.779996 0.000000 9 C 3.171661 3.170026 3.915889 0.000000 10 H 4.171708 4.170546 4.765772 1.094027 0.000000 11 H 3.477447 2.985006 4.170739 1.094029 1.780007 12 H 2.986584 3.474784 4.171387 1.094033 1.780007 13 C 3.915858 3.171577 3.169879 2.966437 3.170950 14 H 4.171248 2.986401 3.474594 3.170822 3.476365 15 H 4.765809 4.171662 4.170433 3.170787 2.985904 16 H 4.170707 3.477345 2.984851 3.915898 4.171167 17 P 2.420753 2.420773 2.420711 1.816563 2.420730 11 12 13 14 15 11 H 0.000000 12 H 1.780002 0.000000 13 C 3.170666 3.915904 0.000000 14 H 2.985642 4.171020 1.094028 0.000000 15 H 3.475834 4.171152 1.094037 1.780009 0.000000 16 H 4.170999 4.765776 1.094026 1.780008 1.780004 17 P 2.420702 2.420729 1.816549 2.420652 2.420762 16 17 16 H 0.000000 17 P 2.420708 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.714631 0.063187 -0.596690 2 1 0 2.352838 0.549954 0.146713 3 1 0 2.087559 -0.949827 -0.774541 4 1 0 1.765876 0.628575 -1.531896 5 6 0 -0.066681 -0.941572 1.552045 6 1 0 0.561338 -0.462346 2.308898 7 1 0 -1.095690 -0.984187 1.921142 8 1 0 0.292994 -1.961638 1.387728 9 6 0 -0.602882 1.688908 0.289956 10 1 0 -0.566624 2.264989 -0.639405 11 1 0 -1.635718 1.661960 0.649710 12 1 0 0.020127 2.186203 1.039267 13 6 0 -1.045074 -0.810549 -1.245274 14 1 0 -2.080654 -0.853893 -0.895143 15 1 0 -1.012121 -0.250806 -2.184699 16 1 0 -0.690033 -1.829194 -1.427489 17 15 0 0.000009 0.000024 -0.000034 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3065712 3.3065371 3.3064369 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.5706294710 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978299 0.185426 0.077916 -0.049766 Ang= 23.92 deg. Keep R1 ints in memory in canonical form, NReq=48791656. 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) = -500.826998683 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000971889 -0.000001680 0.000000484 2 1 0.000423831 -0.000324296 0.000000064 3 1 0.000431017 0.000162400 0.000279873 4 1 0.000420314 0.000159233 -0.000279773 5 6 0.000323644 0.000449278 -0.000794876 6 1 0.000014128 -0.000464477 0.000255295 7 1 -0.000447877 -0.000152299 0.000258368 8 1 0.000008076 0.000019817 0.000529501 9 6 0.000319136 0.000464292 0.000787980 10 1 0.000008446 0.000012986 -0.000536107 11 1 -0.000444448 -0.000147009 -0.000254832 12 1 0.000010398 -0.000472990 -0.000254565 13 6 0.000325646 -0.000920249 0.000010802 14 1 -0.000443753 0.000288485 -0.000001387 15 1 0.000011116 0.000458616 -0.000282981 16 1 0.000010892 0.000455797 0.000277880 17 15 0.000001325 0.000012096 0.000004274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971889 RMS 0.000375700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000454377 RMS 0.000244253 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= -4.04D-04 DEPred=-3.33D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 7.12D-02 DXNew= 8.4853D-01 2.1373D-01 Trust test= 1.21D+00 RLast= 7.12D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08311 Eigenvalues --- 0.08312 0.08312 0.08489 0.08489 0.08489 Eigenvalues --- 0.08489 0.08489 0.08489 0.08489 0.08489 Eigenvalues --- 0.11711 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 0.28804 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=-8.67763439D-06 EMin= 4.60351148D-02 Quartic linear search produced a step of 0.14620. Iteration 1 RMS(Cart)= 0.00169522 RMS(Int)= 0.00000771 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000747 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06741 -0.00045 -0.00059 -0.00071 -0.00130 2.06611 R2 2.06742 -0.00045 -0.00059 -0.00072 -0.00131 2.06611 R3 2.06742 -0.00045 -0.00059 -0.00070 -0.00129 2.06613 R4 3.43282 -0.00030 0.00235 -0.00216 0.00018 3.43300 R5 2.06741 -0.00045 -0.00059 -0.00070 -0.00129 2.06612 R6 2.06742 -0.00045 -0.00059 -0.00072 -0.00131 2.06612 R7 2.06742 -0.00045 -0.00059 -0.00070 -0.00129 2.06612 R8 3.43286 -0.00031 0.00235 -0.00217 0.00018 3.43304 R9 2.06741 -0.00045 -0.00059 -0.00071 -0.00130 2.06611 R10 2.06742 -0.00045 -0.00059 -0.00070 -0.00129 2.06612 R11 2.06742 -0.00045 -0.00059 -0.00072 -0.00131 2.06611 R12 3.43281 -0.00031 0.00235 -0.00218 0.00017 3.43297 R13 2.06741 -0.00045 -0.00059 -0.00070 -0.00129 2.06612 R14 2.06743 -0.00045 -0.00059 -0.00073 -0.00132 2.06611 R15 2.06741 -0.00045 -0.00059 -0.00071 -0.00130 2.06611 R16 3.43278 -0.00030 0.00235 -0.00216 0.00019 3.43297 A1 1.90032 0.00030 0.00188 0.00032 0.00219 1.90251 A2 1.90033 0.00030 0.00188 0.00030 0.00217 1.90250 A3 1.92080 -0.00029 -0.00182 -0.00028 -0.00211 1.91869 A4 1.90032 0.00030 0.00188 0.00031 0.00218 1.90250 A5 1.92085 -0.00030 -0.00182 -0.00037 -0.00221 1.91864 A6 1.92085 -0.00029 -0.00182 -0.00026 -0.00209 1.91876 A7 1.90032 0.00030 0.00188 0.00031 0.00218 1.90250 A8 1.90033 0.00030 0.00188 0.00030 0.00217 1.90250 A9 1.92085 -0.00029 -0.00182 -0.00029 -0.00213 1.91872 A10 1.90030 0.00030 0.00188 0.00033 0.00219 1.90249 A11 1.92087 -0.00030 -0.00182 -0.00039 -0.00222 1.91865 A12 1.92079 -0.00028 -0.00183 -0.00023 -0.00207 1.91872 A13 1.90033 0.00030 0.00188 0.00033 0.00219 1.90252 A14 1.90032 0.00030 0.00188 0.00032 0.00219 1.90251 A15 1.92085 -0.00030 -0.00182 -0.00034 -0.00217 1.91868 A16 1.90031 0.00030 0.00188 0.00032 0.00219 1.90250 A17 1.92081 -0.00029 -0.00182 -0.00031 -0.00215 1.91867 A18 1.92084 -0.00029 -0.00182 -0.00030 -0.00214 1.91871 A19 1.90032 0.00030 0.00188 0.00031 0.00218 1.90250 A20 1.90033 0.00030 0.00188 0.00029 0.00216 1.90249 A21 1.92077 -0.00028 -0.00182 -0.00025 -0.00208 1.91869 A22 1.90031 0.00030 0.00188 0.00032 0.00219 1.90250 A23 1.92090 -0.00029 -0.00182 -0.00032 -0.00215 1.91875 A24 1.92084 -0.00030 -0.00182 -0.00033 -0.00217 1.91867 A25 1.91060 0.00000 0.00000 0.00002 0.00002 1.91062 A26 1.91067 0.00000 0.00001 0.00001 0.00002 1.91068 A27 1.91069 0.00000 0.00000 -0.00002 -0.00003 1.91066 A28 1.91062 0.00000 0.00000 -0.00001 -0.00002 1.91061 A29 1.91057 0.00000 0.00000 0.00000 0.00000 1.91057 A30 1.91065 0.00000 0.00000 0.00000 0.00001 1.91065 D1 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D2 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D3 -3.14154 0.00000 0.00001 0.00000 0.00000 -3.14154 D4 1.04717 0.00000 0.00000 -0.00002 -0.00002 1.04715 D5 3.14155 0.00000 0.00000 -0.00002 -0.00002 3.14154 D6 -1.04716 0.00000 0.00001 -0.00002 -0.00002 -1.04718 D7 3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14154 D8 -1.04722 0.00000 0.00000 -0.00003 -0.00003 -1.04725 D9 1.04725 0.00000 0.00001 -0.00004 -0.00003 1.04722 D10 1.04548 0.00001 0.00001 0.00009 0.00010 1.04558 D11 -1.04893 0.00000 0.00001 0.00007 0.00008 -1.04885 D12 3.13988 0.00000 0.00000 0.00008 0.00008 3.13997 D13 3.13990 0.00000 0.00002 0.00005 0.00006 3.13997 D14 1.04549 0.00000 0.00001 0.00003 0.00004 1.04553 D15 -1.04888 0.00000 0.00001 0.00004 0.00004 -1.04883 D16 -1.04892 0.00000 0.00002 0.00006 0.00007 -1.04885 D17 3.13986 0.00000 0.00001 0.00004 0.00005 3.13991 D18 1.04549 0.00000 0.00001 0.00005 0.00005 1.04554 D19 1.04703 0.00000 0.00000 -0.00001 -0.00001 1.04703 D20 3.14140 0.00000 0.00000 0.00002 0.00002 3.14142 D21 -1.04746 0.00000 0.00000 0.00001 0.00001 -1.04745 D22 3.14143 0.00000 0.00000 -0.00002 -0.00002 3.14142 D23 -1.04738 0.00000 0.00000 0.00001 0.00001 -1.04737 D24 1.04694 0.00000 0.00000 0.00000 0.00000 1.04694 D25 -1.04738 0.00000 0.00000 0.00000 -0.00001 -1.04738 D26 1.04699 0.00000 0.00000 0.00002 0.00002 1.04701 D27 3.14131 0.00000 0.00000 0.00001 0.00001 3.14133 D28 3.14135 0.00000 -0.00001 -0.00001 -0.00002 3.14133 D29 1.04700 0.00000 0.00000 -0.00002 -0.00003 1.04697 D30 -1.04736 0.00000 0.00000 -0.00001 -0.00001 -1.04737 D31 -1.04745 0.00000 -0.00001 0.00002 0.00001 -1.04744 D32 3.14138 0.00000 0.00000 0.00000 0.00000 3.14139 D33 1.04703 0.00000 0.00000 0.00002 0.00002 1.04705 D34 1.04698 0.00000 -0.00001 0.00000 -0.00001 1.04697 D35 -1.04737 0.00000 0.00000 -0.00002 -0.00001 -1.04739 D36 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.004547 0.001800 NO RMS Displacement 0.001696 0.001200 NO Predicted change in Energy=-1.114325D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.947850 -0.016395 -0.000005 2 1 0 -2.320582 1.011448 -0.000030 3 1 0 -2.320509 -0.530305 -0.890178 4 1 0 -2.320699 -0.530322 0.890090 5 6 0 0.474407 0.839952 -1.483270 6 1 0 0.112780 1.871724 -1.491800 7 1 0 1.567712 0.845789 -1.490003 8 1 0 0.115545 0.329451 -2.381050 9 6 0 0.474405 0.840014 1.483310 10 1 0 0.113967 0.330635 2.381088 11 1 0 1.567714 0.844219 1.490998 12 1 0 0.114317 1.872328 1.490829 13 6 0 0.474415 -1.729137 0.000012 14 1 0 1.567724 -1.737909 -0.000222 15 1 0 0.114351 -2.251891 0.890223 16 1 0 0.113980 -2.251893 -0.890048 17 15 0 -0.131185 -0.016400 0.000058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093339 0.000000 3 H 1.093338 1.780272 0.000000 4 H 1.093346 1.780272 1.780269 0.000000 5 C 2.966603 3.168813 3.168741 3.914474 0.000000 6 H 3.168066 2.981057 3.471683 4.167139 1.093343 7 H 3.914414 4.167288 4.167936 4.762170 1.093342 8 H 3.169635 3.474060 2.982656 4.168316 1.093345 9 C 2.966644 3.168854 3.914430 3.168965 2.966580 10 H 3.168772 3.472788 4.167622 2.981932 3.914407 11 H 3.914452 4.167730 4.762100 4.167758 3.168850 12 H 3.168973 2.982030 4.167759 3.473171 3.168711 13 C 2.966623 3.914436 3.168791 3.168920 2.966537 14 H 3.914443 4.762130 4.167575 4.167823 3.168618 15 H 3.169009 4.167833 3.473072 2.982158 3.914409 16 H 3.168717 4.167567 2.981711 3.472802 3.168805 17 P 1.816665 2.418663 2.418627 2.418728 1.816684 6 7 8 9 10 6 H 0.000000 7 H 1.780273 0.000000 8 H 1.780275 1.780270 0.000000 9 C 3.169617 3.167955 3.914426 0.000000 10 H 4.168239 4.167025 4.762138 1.093338 0.000000 11 H 3.474145 2.981001 4.167318 1.093344 1.780283 12 H 2.982629 3.471526 4.167963 1.093339 1.780275 13 C 3.914394 3.169493 3.167969 2.966599 3.168928 14 H 4.167866 2.982438 3.471476 3.168896 3.473171 15 H 4.762166 4.168135 4.167080 3.168796 2.981965 16 H 4.167292 3.474035 2.981012 3.914412 4.167706 17 P 2.418712 2.418657 2.418711 1.816651 2.418643 11 12 13 14 15 11 H 0.000000 12 H 1.780273 0.000000 13 C 3.168675 3.914429 0.000000 14 H 2.981798 4.167665 1.093344 0.000000 15 H 3.472620 4.167722 1.093340 1.780270 0.000000 16 H 4.167568 4.762118 1.093340 1.780264 1.780270 17 P 2.418641 2.418669 1.816651 2.418653 2.418698 16 17 16 H 0.000000 17 P 2.418640 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.797730 0.218439 -0.144252 2 1 0 2.146504 0.939442 0.599994 3 1 0 2.303631 -0.736648 0.020856 4 1 0 2.049638 0.586918 -1.142336 5 6 0 -0.404190 -0.612208 1.661934 6 1 0 -0.065268 0.103721 2.415576 7 1 0 -1.485237 -0.744844 1.757549 8 1 0 0.089077 -1.572366 1.835675 9 6 0 -0.827748 1.593360 -0.276277 10 1 0 -0.589307 1.969051 -1.274972 11 1 0 -1.910825 1.470371 -0.191313 12 1 0 -0.492650 2.321393 0.467409 13 6 0 -0.565808 -1.199611 -1.241371 14 1 0 -1.647501 -1.337027 -1.161000 15 1 0 -0.326396 -0.838390 -2.245161 16 1 0 -0.071847 -2.161903 -1.082027 17 15 0 0.000018 0.000027 -0.000030 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3080650 3.3080183 3.3079445 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6441952667 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982350 0.110456 0.135410 -0.066722 Ang= 21.56 deg. Keep R1 ints in memory in canonical form, NReq=48791656. 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) = -500.827012760 A.U. after 7 cycles NFock= 7 Conv=0.12D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032751 -0.000007179 0.000000694 2 1 0.000029074 -0.000022975 -0.000001734 3 1 0.000028015 0.000011812 0.000019593 4 1 0.000037757 0.000012726 -0.000024270 5 6 -0.000013169 -0.000019064 0.000030112 6 1 0.000003439 -0.000034160 0.000020312 7 1 -0.000033641 -0.000013589 0.000013762 8 1 -0.000002987 0.000003767 0.000040953 9 6 -0.000012956 -0.000015616 -0.000031520 10 1 0.000002057 0.000002744 -0.000034092 11 1 -0.000035409 -0.000009400 -0.000011248 12 1 0.000000751 -0.000034859 -0.000021150 13 6 -0.000008566 0.000028507 0.000000779 14 1 -0.000035240 0.000019782 0.000001264 15 1 -0.000002747 0.000033761 -0.000019124 16 1 0.000000677 0.000032069 0.000019858 17 15 0.000010194 0.000011674 -0.000004190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040953 RMS 0.000021536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131018 RMS 0.000032749 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= -1.41D-05 DEPred=-1.11D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 8.4853D-01 3.4546D-02 Trust test= 1.26D+00 RLast= 1.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04603 0.04604 0.04604 0.04604 0.08311 Eigenvalues --- 0.08312 0.08312 0.08505 0.08505 0.08506 Eigenvalues --- 0.08506 0.08506 0.08506 0.08506 0.08506 Eigenvalues --- 0.12052 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16259 0.16259 0.26254 Eigenvalues --- 0.36383 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.64821 0.64821 0.64821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.70458579D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07324 -0.07324 Iteration 1 RMS(Cart)= 0.00029197 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06611 -0.00003 -0.00010 0.00000 -0.00010 2.06602 R2 2.06611 -0.00003 -0.00010 0.00000 -0.00010 2.06601 R3 2.06613 -0.00004 -0.00009 -0.00002 -0.00012 2.06601 R4 3.43300 -0.00013 0.00001 -0.00048 -0.00047 3.43253 R5 2.06612 -0.00003 -0.00009 -0.00001 -0.00010 2.06602 R6 2.06612 -0.00003 -0.00010 -0.00001 -0.00010 2.06601 R7 2.06612 -0.00003 -0.00009 -0.00001 -0.00010 2.06602 R8 3.43304 -0.00013 0.00001 -0.00049 -0.00047 3.43256 R9 2.06611 -0.00003 -0.00010 0.00000 -0.00009 2.06602 R10 2.06612 -0.00004 -0.00009 -0.00001 -0.00011 2.06601 R11 2.06611 -0.00003 -0.00010 -0.00001 -0.00010 2.06601 R12 3.43297 -0.00012 0.00001 -0.00047 -0.00046 3.43251 R13 2.06612 -0.00004 -0.00009 -0.00001 -0.00011 2.06601 R14 2.06611 -0.00003 -0.00010 0.00000 -0.00010 2.06602 R15 2.06611 -0.00003 -0.00009 0.00000 -0.00010 2.06602 R16 3.43297 -0.00012 0.00001 -0.00047 -0.00046 3.43251 A1 1.90251 0.00002 0.00016 -0.00006 0.00010 1.90261 A2 1.90250 0.00002 0.00016 -0.00003 0.00013 1.90263 A3 1.91869 -0.00002 -0.00015 0.00007 -0.00008 1.91860 A4 1.90250 0.00002 0.00016 -0.00005 0.00011 1.90261 A5 1.91864 -0.00002 -0.00016 0.00009 -0.00007 1.91857 A6 1.91876 -0.00003 -0.00015 -0.00002 -0.00017 1.91859 A7 1.90250 0.00002 0.00016 -0.00005 0.00011 1.90261 A8 1.90250 0.00002 0.00016 -0.00005 0.00010 1.90260 A9 1.91872 -0.00002 -0.00016 0.00004 -0.00012 1.91860 A10 1.90249 0.00002 0.00016 -0.00005 0.00011 1.90260 A11 1.91865 -0.00002 -0.00016 0.00009 -0.00007 1.91858 A12 1.91872 -0.00002 -0.00015 0.00003 -0.00012 1.91860 A13 1.90252 0.00001 0.00016 -0.00009 0.00007 1.90259 A14 1.90251 0.00002 0.00016 -0.00006 0.00010 1.90262 A15 1.91868 -0.00002 -0.00016 0.00009 -0.00007 1.91860 A16 1.90250 0.00002 0.00016 -0.00006 0.00010 1.90260 A17 1.91867 -0.00001 -0.00016 0.00011 -0.00004 1.91863 A18 1.91871 -0.00003 -0.00016 0.00001 -0.00014 1.91857 A19 1.90250 0.00002 0.00016 -0.00004 0.00012 1.90261 A20 1.90249 0.00002 0.00016 -0.00005 0.00011 1.90260 A21 1.91869 -0.00002 -0.00015 0.00007 -0.00008 1.91860 A22 1.90250 0.00002 0.00016 -0.00005 0.00011 1.90261 A23 1.91875 -0.00003 -0.00016 0.00002 -0.00014 1.91861 A24 1.91867 -0.00002 -0.00016 0.00005 -0.00011 1.91857 A25 1.91062 0.00000 0.00000 -0.00001 -0.00001 1.91061 A26 1.91068 0.00000 0.00000 -0.00001 -0.00001 1.91067 A27 1.91066 -0.00001 0.00000 -0.00006 -0.00006 1.91061 A28 1.91061 0.00000 0.00000 0.00003 0.00003 1.91063 A29 1.91057 0.00000 0.00000 0.00003 0.00003 1.91060 A30 1.91065 0.00000 0.00000 0.00002 0.00003 1.91068 D1 -1.04721 0.00000 0.00000 -0.00002 -0.00002 -1.04723 D2 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D3 -3.14154 0.00000 0.00000 -0.00001 -0.00001 -3.14155 D4 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D5 3.14154 0.00000 0.00000 0.00002 0.00002 3.14155 D6 -1.04718 0.00000 0.00000 0.00001 0.00001 -1.04717 D7 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 D8 -1.04725 0.00000 0.00000 0.00001 0.00000 -1.04725 D9 1.04722 0.00000 0.00000 -0.00001 -0.00001 1.04721 D10 1.04558 0.00000 0.00001 0.00006 0.00007 1.04565 D11 -1.04885 0.00000 0.00001 0.00007 0.00008 -1.04878 D12 3.13997 0.00000 0.00001 0.00000 0.00001 3.13998 D13 3.13997 0.00000 0.00000 0.00008 0.00009 3.14005 D14 1.04553 0.00000 0.00000 0.00009 0.00009 1.04562 D15 -1.04883 0.00000 0.00000 0.00002 0.00002 -1.04881 D16 -1.04885 0.00001 0.00001 0.00009 0.00010 -1.04875 D17 3.13991 0.00001 0.00000 0.00010 0.00010 3.14000 D18 1.04554 0.00000 0.00000 0.00003 0.00003 1.04557 D19 1.04703 0.00000 0.00000 -0.00004 -0.00004 1.04698 D20 3.14142 0.00000 0.00000 -0.00005 -0.00005 3.14137 D21 -1.04745 0.00000 0.00000 0.00002 0.00002 -1.04743 D22 3.14142 0.00000 0.00000 -0.00003 -0.00003 3.14138 D23 -1.04737 0.00000 0.00000 -0.00004 -0.00004 -1.04741 D24 1.04694 0.00000 0.00000 0.00003 0.00003 1.04697 D25 -1.04738 0.00000 0.00000 -0.00003 -0.00003 -1.04741 D26 1.04701 0.00000 0.00000 -0.00004 -0.00004 1.04698 D27 3.14133 0.00000 0.00000 0.00003 0.00003 3.14136 D28 3.14133 0.00000 0.00000 0.00002 0.00002 3.14135 D29 1.04697 0.00000 0.00000 0.00005 0.00005 1.04702 D30 -1.04737 0.00000 0.00000 -0.00002 -0.00002 -1.04738 D31 -1.04744 0.00000 0.00000 0.00002 0.00002 -1.04742 D32 3.14139 0.00000 0.00000 0.00006 0.00006 3.14144 D33 1.04705 0.00000 0.00000 -0.00001 -0.00001 1.04704 D34 1.04697 0.00000 0.00000 0.00000 0.00000 1.04698 D35 -1.04739 0.00000 0.00000 0.00004 0.00004 -1.04735 D36 3.14146 0.00000 0.00000 -0.00003 -0.00003 3.14143 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000931 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-1.665325D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8167 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8167 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8167 -DE/DX = -0.0001 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8167 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 109.0058 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0052 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9326 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.005 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.93 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.937 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0054 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0053 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9347 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0049 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9307 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9346 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0064 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.006 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9321 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0054 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9316 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.934 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0051 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0045 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9326 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0054 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9361 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9318 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4705 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4742 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.473 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4698 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4675 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4724 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -60.001 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 59.9986 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -179.9971 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 59.9972 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 179.9968 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -59.9989 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 179.9971 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -60.0033 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 60.0011 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9073 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0949 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 179.9068 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9068 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 59.9045 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0937 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0944 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 179.9033 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 59.9051 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9901 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 179.9902 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0146 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 179.9898 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0101 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9851 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0105 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 59.9895 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9847 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 179.9849 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 59.987 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -60.0097 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -60.014 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 179.9881 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 59.9915 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 59.9871 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -60.0108 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 179.9925 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.947850 -0.016395 -0.000005 2 1 0 -2.320582 1.011448 -0.000030 3 1 0 -2.320509 -0.530305 -0.890178 4 1 0 -2.320699 -0.530322 0.890090 5 6 0 0.474407 0.839952 -1.483270 6 1 0 0.112780 1.871724 -1.491800 7 1 0 1.567712 0.845789 -1.490003 8 1 0 0.115545 0.329451 -2.381050 9 6 0 0.474405 0.840014 1.483310 10 1 0 0.113967 0.330635 2.381088 11 1 0 1.567714 0.844219 1.490998 12 1 0 0.114317 1.872328 1.490829 13 6 0 0.474415 -1.729137 0.000012 14 1 0 1.567724 -1.737909 -0.000222 15 1 0 0.114351 -2.251891 0.890223 16 1 0 0.113980 -2.251893 -0.890048 17 15 0 -0.131185 -0.016400 0.000058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093339 0.000000 3 H 1.093338 1.780272 0.000000 4 H 1.093346 1.780272 1.780269 0.000000 5 C 2.966603 3.168813 3.168741 3.914474 0.000000 6 H 3.168066 2.981057 3.471683 4.167139 1.093343 7 H 3.914414 4.167288 4.167936 4.762170 1.093342 8 H 3.169635 3.474060 2.982656 4.168316 1.093345 9 C 2.966644 3.168854 3.914430 3.168965 2.966580 10 H 3.168772 3.472788 4.167622 2.981932 3.914407 11 H 3.914452 4.167730 4.762100 4.167758 3.168850 12 H 3.168973 2.982030 4.167759 3.473171 3.168711 13 C 2.966623 3.914436 3.168791 3.168920 2.966537 14 H 3.914443 4.762130 4.167575 4.167823 3.168618 15 H 3.169009 4.167833 3.473072 2.982158 3.914409 16 H 3.168717 4.167567 2.981711 3.472802 3.168805 17 P 1.816665 2.418663 2.418627 2.418728 1.816684 6 7 8 9 10 6 H 0.000000 7 H 1.780273 0.000000 8 H 1.780275 1.780270 0.000000 9 C 3.169617 3.167955 3.914426 0.000000 10 H 4.168239 4.167025 4.762138 1.093338 0.000000 11 H 3.474145 2.981001 4.167318 1.093344 1.780283 12 H 2.982629 3.471526 4.167963 1.093339 1.780275 13 C 3.914394 3.169493 3.167969 2.966599 3.168928 14 H 4.167866 2.982438 3.471476 3.168896 3.473171 15 H 4.762166 4.168135 4.167080 3.168796 2.981965 16 H 4.167292 3.474035 2.981012 3.914412 4.167706 17 P 2.418712 2.418657 2.418711 1.816651 2.418643 11 12 13 14 15 11 H 0.000000 12 H 1.780273 0.000000 13 C 3.168675 3.914429 0.000000 14 H 2.981798 4.167665 1.093344 0.000000 15 H 3.472620 4.167722 1.093340 1.780270 0.000000 16 H 4.167568 4.762118 1.093340 1.780264 1.780270 17 P 2.418641 2.418669 1.816651 2.418653 2.418698 16 17 16 H 0.000000 17 P 2.418640 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.797730 0.218439 -0.144252 2 1 0 2.146504 0.939442 0.599994 3 1 0 2.303631 -0.736648 0.020856 4 1 0 2.049638 0.586918 -1.142336 5 6 0 -0.404190 -0.612208 1.661934 6 1 0 -0.065268 0.103721 2.415576 7 1 0 -1.485237 -0.744844 1.757549 8 1 0 0.089077 -1.572366 1.835675 9 6 0 -0.827748 1.593360 -0.276277 10 1 0 -0.589307 1.969051 -1.274972 11 1 0 -1.910825 1.470371 -0.191313 12 1 0 -0.492650 2.321393 0.467409 13 6 0 -0.565808 -1.199611 -1.241371 14 1 0 -1.647501 -1.337027 -1.161000 15 1 0 -0.326396 -0.838390 -2.245161 16 1 0 -0.071847 -2.161903 -1.082027 17 15 0 0.000018 0.000027 -0.000030 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3080650 3.3080183 3.3079445 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.34289 -10.37614 -10.37614 -10.37614 -10.37614 Alpha occ. eigenvalues -- -6.80829 -4.96984 -4.96984 -4.96984 -0.99265 Alpha occ. eigenvalues -- -0.89081 -0.89081 -0.89080 -0.73301 -0.63369 Alpha occ. eigenvalues -- -0.63369 -0.63369 -0.60222 -0.60222 -0.57874 Alpha occ. eigenvalues -- -0.57874 -0.57873 -0.53927 -0.53927 -0.53926 Alpha virt. eigenvalues -- -0.11011 -0.11010 -0.11010 -0.10151 -0.05117 Alpha virt. eigenvalues -- -0.04129 -0.04129 -0.03822 -0.03821 -0.03821 Alpha virt. eigenvalues -- 0.00635 0.00636 0.00636 0.02555 0.02555 Alpha virt. eigenvalues -- 0.02555 0.19718 0.19719 0.19719 0.24759 Alpha virt. eigenvalues -- 0.24759 0.29672 0.43579 0.43580 0.43581 Alpha virt. eigenvalues -- 0.46744 0.46744 0.46745 0.47401 0.56972 Alpha virt. eigenvalues -- 0.56972 0.57682 0.57683 0.57685 0.68545 Alpha virt. eigenvalues -- 0.68546 0.68547 0.69738 0.69738 0.69738 Alpha virt. eigenvalues -- 0.71107 0.71605 0.71606 0.71607 0.74103 Alpha virt. eigenvalues -- 0.74103 0.81600 0.81601 0.81601 1.09556 Alpha virt. eigenvalues -- 1.09558 1.09560 1.22824 1.22824 1.22824 Alpha virt. eigenvalues -- 1.23850 1.30714 1.30714 1.50561 1.50565 Alpha virt. eigenvalues -- 1.50569 1.75089 1.85234 1.85234 1.85235 Alpha virt. eigenvalues -- 1.85332 1.87431 1.87431 1.88008 1.88008 Alpha virt. eigenvalues -- 1.88009 1.93269 1.93269 1.93270 1.96513 Alpha virt. eigenvalues -- 1.96514 1.96515 2.14671 2.14671 2.14672 Alpha virt. eigenvalues -- 2.19085 2.19086 2.19086 2.19387 2.19388 Alpha virt. eigenvalues -- 2.41969 2.47513 2.47514 2.47514 2.61126 Alpha virt. eigenvalues -- 2.61126 2.65356 2.65357 2.65357 2.67375 Alpha virt. eigenvalues -- 2.67376 2.67377 2.95807 3.00636 3.00636 Alpha virt. eigenvalues -- 3.00637 3.22453 3.22453 3.22453 3.24323 Alpha virt. eigenvalues -- 3.24324 3.25156 3.25156 3.25156 3.34964 Alpha virt. eigenvalues -- 4.26246 4.27334 4.27334 4.27334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135778 0.377502 0.377503 0.377503 -0.032235 -0.001796 2 H 0.377502 0.484072 -0.016369 -0.016369 -0.001793 0.000786 3 H 0.377503 -0.016369 0.484075 -0.016369 -0.001791 -0.000138 4 H 0.377503 -0.016369 -0.016369 0.484068 0.001666 0.000006 5 C -0.032235 -0.001793 -0.001791 0.001666 5.135786 0.377503 6 H -0.001796 0.000786 -0.000138 0.000006 0.377503 0.484074 7 H 0.001666 0.000006 0.000006 -0.000029 0.377500 -0.016369 8 H -0.001787 -0.000137 0.000783 0.000005 0.377502 -0.016369 9 C -0.032233 -0.001792 0.001666 -0.001792 -0.032234 -0.001787 10 H -0.001792 -0.000137 0.000006 0.000784 0.001666 0.000005 11 H 0.001666 0.000006 -0.000029 0.000006 -0.001793 -0.000137 12 H -0.001791 0.000784 0.000006 -0.000137 -0.001791 0.000783 13 C -0.032234 0.001666 -0.001792 -0.001790 -0.032238 0.001666 14 H 0.001666 -0.000029 0.000006 0.000006 -0.001791 0.000006 15 H -0.001791 0.000006 -0.000137 0.000784 0.001666 -0.000029 16 H -0.001793 0.000006 0.000784 -0.000137 -0.001793 0.000006 17 P 0.345234 -0.021424 -0.021427 -0.021425 0.345240 -0.021426 7 8 9 10 11 12 1 C 0.001666 -0.001787 -0.032233 -0.001792 0.001666 -0.001791 2 H 0.000006 -0.000137 -0.001792 -0.000137 0.000006 0.000784 3 H 0.000006 0.000783 0.001666 0.000006 -0.000029 0.000006 4 H -0.000029 0.000005 -0.001792 0.000784 0.000006 -0.000137 5 C 0.377500 0.377502 -0.032234 0.001666 -0.001793 -0.001791 6 H -0.016369 -0.016369 -0.001787 0.000005 -0.000137 0.000783 7 H 0.484081 -0.016370 -0.001797 0.000006 0.000786 -0.000138 8 H -0.016370 0.484073 0.001666 -0.000029 0.000006 0.000006 9 C -0.001797 0.001666 5.135766 0.377504 0.377499 0.377505 10 H 0.000006 -0.000029 0.377504 0.484073 -0.016368 -0.016368 11 H 0.000786 0.000006 0.377499 -0.016368 0.484075 -0.016369 12 H -0.000138 0.000006 0.377505 -0.016368 -0.016369 0.484070 13 C -0.001788 -0.001796 -0.032235 -0.001792 -0.001793 0.001666 14 H 0.000783 -0.000138 -0.001792 -0.000137 0.000784 0.000006 15 H 0.000005 0.000006 -0.001791 0.000784 -0.000137 0.000006 16 H -0.000137 0.000786 0.001666 0.000006 0.000006 -0.000029 17 P -0.021425 -0.021424 0.345237 -0.021429 -0.021422 -0.021427 13 14 15 16 17 1 C -0.032234 0.001666 -0.001791 -0.001793 0.345234 2 H 0.001666 -0.000029 0.000006 0.000006 -0.021424 3 H -0.001792 0.000006 -0.000137 0.000784 -0.021427 4 H -0.001790 0.000006 0.000784 -0.000137 -0.021425 5 C -0.032238 -0.001791 0.001666 -0.001793 0.345240 6 H 0.001666 0.000006 -0.000029 0.000006 -0.021426 7 H -0.001788 0.000783 0.000005 -0.000137 -0.021425 8 H -0.001796 -0.000138 0.000006 0.000786 -0.021424 9 C -0.032235 -0.001792 -0.001791 0.001666 0.345237 10 H -0.001792 -0.000137 0.000784 0.000006 -0.021429 11 H -0.001793 0.000784 -0.000137 0.000006 -0.021422 12 H 0.001666 0.000006 0.000006 -0.000029 -0.021427 13 C 5.135785 0.377502 0.377505 0.377501 0.345235 14 H 0.377502 0.484075 -0.016369 -0.016370 -0.021425 15 H 0.377505 -0.016369 0.484069 -0.016369 -0.021427 16 H 0.377501 -0.016370 -0.016369 0.484075 -0.021423 17 P 0.345235 -0.021425 -0.021427 -0.021423 13.150522 Mulliken charges: 1 1 C -0.511066 2 H 0.193219 3 H 0.193219 4 H 0.193222 5 C -0.511068 6 H 0.193217 7 H 0.193215 8 H 0.193218 9 C -0.511058 10 H 0.193219 11 H 0.193217 12 H 0.193221 13 C -0.511067 14 H 0.193219 15 H 0.193220 16 H 0.193216 17 P 0.725639 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068592 5 C 0.068582 9 C 0.068600 13 C 0.068587 17 P 0.725639 Electronic spatial extent (au): = 603.2660 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2619 YY= -31.2621 ZZ= -31.2624 XY= 0.0001 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0002 YY= 0.0001 ZZ= -0.0003 XY= 0.0001 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1548 YYY= 0.9027 ZZZ= 1.1445 XYY= -1.2860 XXY= 0.5703 XXZ= -0.3366 XZZ= -0.8680 YZZ= -1.4724 YYZ= -0.8087 XYZ= -0.0526 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -231.7460 YYYY= -237.5632 ZZZZ= -234.2570 XXXY= 1.5215 XXXZ= -1.3900 YYYX= -5.5284 YYYZ= 1.5669 ZZZX= -1.8558 ZZZY= -1.3446 XXYY= -80.3496 XXZZ= -83.6445 YYZZ= -77.8205 XXYZ= -0.2218 YYXZ= 3.2454 ZZXY= 4.0081 N-N= 2.626441952667D+02 E-N=-1.693504151681D+03 KE= 4.978518401514D+02 1\1\GINC-CX1-29-15-3\FOpt\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\17 -Nov-2014\0\\# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine\\[P(CH3)4]+ Optimisation\\1,1\C,-1.9478498145,-0.0163950479,-0 .000004525\H,-2.3205817795,1.0114480072,-0.0000299439\H,-2.3205089667, -0.5303050692,-0.8901783004\H,-2.3206987328,-0.5303221898,0.8900903263 \C,0.4744068655,0.8399521653,-1.4832700522\H,0.1127800348,1.8717236001 ,-1.4917998441\H,1.5677122964,0.845788908,-1.4900028693\H,0.1155449337 ,0.3294514884,-2.3810504074\C,0.4744049407,0.8400144073,1.4833097036\H ,0.1139671197,0.3306347646,2.3810875154\H,1.5677141364,0.8442185794,1. 4909976418\H,0.1143168805,1.8723276622,1.4908285681\C,0.4744148779,-1. 7291368497,0.000011766\H,1.5677236592,-1.7379086846,-0.000222418\H,0.1 143511909,-2.2518906884,0.8902226878\H,0.1139797641,-2.2518926908,-0.8 900475461\P,-0.1311849562,-0.0163998823,0.0000576537\\Version=ES64L-G0 9RevD.01\State=1-A\HF=-500.8270128\RMSD=1.184e-09\RMSF=2.154e-05\Dipol e=-0.0000215,-0.0000205,0.0000351\Quadrupole=0.0001724,-0.0000614,-0.0 00111,-0.0000417,-0.0000049,0.0001197\PG=C01 [X(C4H12P1)]\\@ SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 15 minutes 54.7 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 17 16:33:14 2014.