Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102664/Gau-15891.inp" -scrdir="/home/scan-user-1/run/102664/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 15892. 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 20-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8311238.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; ------------------------ PCH34 6-31g Optimisation ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.92994 2.28791 1.2574 H -0.85994 2.28773 1.2575 H -2.28643 3.29678 1.25731 H -2.28677 1.78363 2.13106 C -1.92997 0.11002 0. H -2.28659 -0.39436 0.87368 H -2.28668 -0.39439 -0.87362 H -0.85997 0.11001 -0.00006 C -3.98328 1.56197 0. H -4.33993 2.57078 0.00003 H -4.33995 1.0576 -0.87367 H -4.33995 1.05755 0.87364 C -1.92994 2.28791 -1.2574 H -0.85994 2.28959 -1.25643 H -2.28501 1.78238 -2.13105 H -2.28819 3.29615 -1.25838 P -2.44328 1.56195 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) 109.4713 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 59.9889 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 179.9889 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0111 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 179.9889 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.0111 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 59.9889 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -60.0111 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 59.9889 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.9889 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9968 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.0031 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 179.9969 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9969 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 59.9969 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0031 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0031 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 179.9969 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 59.9969 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9984 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9984 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0016 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.9984 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0016 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9984 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0016 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.9984 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9984 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 59.8889 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.1111 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 179.8889 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 179.8889 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 59.8889 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.1111 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.1111 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 179.8889 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.8889 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.929939 2.287911 1.257405 2 1 0 -0.859939 2.287728 1.257502 3 1 0 -2.286434 3.296777 1.257307 4 1 0 -2.286771 1.783625 2.131056 5 6 0 -1.929965 0.110022 0.000000 6 1 0 -2.286593 -0.394360 0.873679 7 1 0 -2.286683 -0.394392 -0.873624 8 1 0 -0.859965 0.110009 -0.000055 9 6 0 -3.983281 1.561974 0.000000 10 1 0 -4.339935 2.570784 0.000028 11 1 0 -4.339954 1.057599 -0.873665 12 1 0 -4.339954 1.057551 0.873637 13 6 0 -1.929939 2.287911 -1.257405 14 1 0 -0.859941 2.289592 -1.256427 15 1 0 -2.285014 1.782384 -2.131055 16 1 0 -2.288189 3.296155 -1.258384 17 15 0 -2.443281 1.561955 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 2.732887 3.444314 2.733067 0.000000 6 H 2.732951 3.062068 3.711019 2.514879 1.070000 7 H 3.444314 3.710939 4.262112 3.711046 1.070000 8 H 2.733003 2.514739 3.710965 3.062418 1.070000 9 C 2.514809 3.444314 2.733067 2.732888 2.514810 10 H 2.732964 3.711029 2.514892 3.062088 3.444314 11 H 3.444314 4.262112 3.711052 3.710933 2.732990 12 H 2.732991 3.710956 3.062398 2.514726 2.732965 13 C 2.514810 2.733068 2.732888 3.444315 2.514809 14 H 2.732078 2.513930 3.060746 3.710376 2.733877 15 H 3.444314 3.710597 3.711386 4.262112 2.732077 16 H 2.733879 3.063741 2.515692 3.711611 3.444313 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 2.733003 2.732952 3.444314 0.000000 10 H 3.711005 3.710980 4.262112 1.070000 0.000000 11 H 3.062301 2.514796 3.710989 1.070000 1.747303 12 H 2.514823 3.062185 3.710997 1.070000 1.747303 13 C 3.444314 2.733002 2.732952 2.514809 2.732990 14 H 3.711642 3.063642 2.515761 3.444313 3.710540 15 H 3.710343 2.513859 3.060843 2.733878 3.063624 16 H 4.262111 3.710549 3.711433 2.732078 2.513847 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 2.732964 3.444314 0.000000 14 H 3.711442 4.262111 1.070000 0.000000 15 H 2.515774 3.711649 1.070000 1.747303 0.000000 16 H 3.060862 3.710337 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 -0.873580 -0.168357 -1.257026 2 1 0 -1.314587 -1.143249 -1.256932 3 1 0 -1.645714 0.572392 -1.256593 4 1 0 -0.267408 -0.051190 -2.130940 5 6 0 1.111127 -1.066300 -0.000483 6 1 0 1.717303 -0.949359 -0.874425 7 1 0 1.718128 -0.949290 0.872878 8 1 0 0.669966 -2.041122 -0.000236 9 6 0 0.634941 1.403014 -0.000276 10 1 0 -0.137076 2.143885 0.000031 11 1 0 1.241887 1.520000 0.873126 12 1 0 1.241173 1.519980 -0.874176 13 6 0 -0.872488 -0.168357 1.257784 14 1 0 -1.315192 -1.142479 1.256998 15 1 0 -0.265150 -0.053303 2.131170 16 1 0 -1.643331 0.573734 1.259098 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 300.4471190563 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) = -500.625343346 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 1.9996 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.26879 -10.34924 -10.34924 -10.34924 -10.34923 Alpha occ. eigenvalues -- -6.76735 -4.92661 -4.92661 -4.92661 -1.09643 Alpha occ. eigenvalues -- -0.93469 -0.93469 -0.93469 -0.73055 -0.68489 Alpha occ. eigenvalues -- -0.68489 -0.68489 -0.63861 -0.63861 -0.58714 Alpha occ. eigenvalues -- -0.58714 -0.58714 -0.55761 -0.55761 -0.55761 Alpha virt. eigenvalues -- -0.11727 -0.07835 -0.07835 -0.07835 -0.04974 Alpha virt. eigenvalues -- -0.04974 -0.03226 -0.03225 -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 0.49731 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 -- 4.37820 4.37820 4.37820 4.39351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121784 0.380910 0.380890 0.380901 -0.075331 -0.007331 2 H 0.380910 0.474712 -0.010419 -0.010419 -0.007334 -0.000401 3 H 0.380890 -0.010419 0.474694 -0.010419 0.005104 0.000108 4 H 0.380901 -0.010419 -0.010419 0.474705 -0.007339 0.000901 5 C -0.075331 -0.007334 0.005104 -0.007339 5.121743 0.380901 6 H -0.007331 -0.000401 0.000108 0.000901 0.380901 0.474714 7 H 0.005104 0.000108 -0.000137 0.000108 0.380912 -0.010421 8 H -0.007338 0.000901 0.000108 -0.000401 0.380892 -0.010420 9 C -0.075334 0.005104 -0.007337 -0.007331 -0.075334 -0.007340 10 H -0.007334 0.000108 0.000901 -0.000401 0.005104 0.000108 11 H 0.005104 -0.000137 0.000108 0.000108 -0.007337 -0.000401 12 H -0.007340 0.000108 -0.000401 0.000901 -0.007331 0.000901 13 C -0.075335 -0.007340 -0.007331 0.005104 -0.075331 0.005104 14 H -0.007341 0.000904 -0.000404 0.000109 -0.007329 0.000107 15 H 0.005104 0.000108 0.000108 -0.000137 -0.007342 0.000109 16 H -0.007330 -0.000398 0.000898 0.000107 0.005104 -0.000137 17 P 0.422697 -0.024401 -0.024368 -0.024388 0.422693 -0.024386 7 8 9 10 11 12 1 C 0.005104 -0.007338 -0.075334 -0.007334 0.005104 -0.007340 2 H 0.000108 0.000901 0.005104 0.000108 -0.000137 0.000108 3 H -0.000137 0.000108 -0.007337 0.000901 0.000108 -0.000401 4 H 0.000108 -0.000401 -0.007331 -0.000401 0.000108 0.000901 5 C 0.380912 0.380892 -0.075334 0.005104 -0.007337 -0.007331 6 H -0.010421 -0.010420 -0.007340 0.000108 -0.000401 0.000901 7 H 0.474721 -0.010420 -0.007334 0.000108 0.000901 -0.000401 8 H -0.010420 0.474703 0.005104 -0.000137 0.000108 0.000108 9 C -0.007334 0.005104 5.121774 0.380910 0.380891 0.380902 10 H 0.000108 -0.000137 0.380910 0.474714 -0.010419 -0.010419 11 H 0.000901 0.000108 0.380891 -0.010419 0.474698 -0.010419 12 H -0.000401 0.000108 0.380902 -0.010419 -0.010419 0.474706 13 C -0.007341 -0.007331 -0.075334 -0.007341 -0.007330 0.005104 14 H -0.000398 0.000897 0.005104 0.000108 0.000108 -0.000137 15 H 0.000904 -0.000403 -0.007329 -0.000398 0.000897 0.000107 16 H 0.000108 0.000108 -0.007342 0.000904 -0.000403 0.000109 17 P -0.024401 -0.024371 0.422698 -0.024399 -0.024372 -0.024387 13 14 15 16 17 1 C -0.075335 -0.007341 0.005104 -0.007330 0.422697 2 H -0.007340 0.000904 0.000108 -0.000398 -0.024401 3 H -0.007331 -0.000404 0.000108 0.000898 -0.024368 4 H 0.005104 0.000109 -0.000137 0.000107 -0.024388 5 C -0.075331 -0.007329 -0.007342 0.005104 0.422693 6 H 0.005104 0.000107 0.000109 -0.000137 -0.024386 7 H -0.007341 -0.000398 0.000904 0.000108 -0.024401 8 H -0.007331 0.000897 -0.000403 0.000108 -0.024371 9 C -0.075334 0.005104 -0.007329 -0.007342 0.422698 10 H -0.007341 0.000108 -0.000398 0.000904 -0.024399 11 H -0.007330 0.000108 0.000897 -0.000403 -0.024372 12 H 0.005104 -0.000137 0.000107 0.000109 -0.024387 13 C 5.121785 0.380899 0.380901 0.380901 0.422696 14 H 0.380899 0.474705 -0.010419 -0.010419 -0.024386 15 H 0.380901 -0.010419 0.474705 -0.010419 -0.024388 16 H 0.380901 -0.010419 -0.010419 0.474702 -0.024383 17 P 0.422696 -0.024386 -0.024388 -0.024383 13.246632 Mulliken charges: 1 1 C -0.432481 2 H 0.197886 3 H 0.197896 4 H 0.197891 5 C -0.432445 6 H 0.197883 7 H 0.197877 8 H 0.197890 9 C -0.432471 10 H 0.197883 11 H 0.197894 12 H 0.197889 13 C -0.432481 14 H 0.197892 15 H 0.197891 16 H 0.197890 17 P 0.355215 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161192 5 C 0.161205 9 C 0.161195 13 C 0.161192 17 P 0.355215 Electronic spatial extent (au): = 472.0873 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8598 YY= -31.8598 ZZ= -31.8598 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1228 YYY= -0.6398 ZZZ= -0.0016 XYY= -1.0315 XXY= 0.4188 XXZ= 0.0020 XZZ= 1.1540 YZZ= 0.2212 YYZ= -0.0004 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -192.3150 YYYY= -186.2149 ZZZZ= -186.6569 XXXY= -2.3026 XXXZ= 0.0051 YYYX= 1.0865 YYYZ= 0.0076 ZZZX= -0.0010 ZZZY= -0.0100 XXYY= -60.7056 XXZZ= -60.2634 YYZZ= -66.3637 XXYZ= 0.0024 YYXZ= -0.0041 ZZXY= 1.2163 N-N= 3.004471190563D+02 E-N=-1.770961500614D+03 KE= 5.008178091453D+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 0.064745794 0.091595259 0.158618471 2 1 0.017116289 0.004754017 0.008238719 3 1 -0.001223335 0.017722975 0.008235387 4 1 -0.001225531 -0.001725583 0.019467729 5 6 0.064765368 -0.183141247 0.000002921 6 1 -0.001222637 -0.015980685 0.011230876 7 1 -0.001226910 -0.015981534 -0.011226301 8 1 0.017113932 -0.009506836 -0.000001993 9 6 -0.194262711 -0.000006137 -0.000002909 10 1 -0.014665637 0.012970957 0.000001860 11 1 -0.014673080 -0.006485027 -0.011234439 12 1 -0.014672489 -0.006489079 0.011230076 13 6 0.064750662 0.091591495 -0.158618369 14 1 0.017118175 0.004766606 -0.008231392 15 1 -0.001212023 -0.001735113 -0.019467759 16 1 -0.001234750 0.017717008 -0.008242886 17 15 0.000008883 -0.000067075 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.194262711 RMS 0.055227967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.238289624 RMS 0.053285958 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=-2.60686445D-01 EMin= 4.60355372D-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)= 0.07365084 RMS(Int)= 0.00007497 Iteration 2 RMS(Cart)= 0.00006003 RMS(Int)= 0.00004445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004445 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 0.23829 0.00000 0.14451 0.14451 3.05469 R5 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R6 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R7 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R8 2.91018 0.23824 0.00000 0.14449 0.14449 3.05466 R9 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R10 2.02201 0.01712 0.00000 0.01491 0.01491 2.03692 R11 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R12 2.91018 0.23827 0.00000 0.14451 0.14451 3.05468 R13 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R14 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R15 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R16 2.91018 0.23829 0.00000 0.14451 0.14451 3.05469 A1 1.91063 -0.00961 0.00000 -0.01260 -0.01268 1.89796 A2 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A3 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A4 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A5 1.91063 0.00961 0.00000 0.01260 0.01251 1.92315 A6 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A7 1.91063 -0.00960 0.00000 -0.01258 -0.01266 1.89797 A8 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A9 1.91063 0.00960 0.00000 0.01258 0.01250 1.92313 A10 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A11 1.91063 0.00960 0.00000 0.01258 0.01250 1.92313 A12 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A13 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A14 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A15 1.91063 0.00960 0.00000 0.01258 0.01250 1.92313 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 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A20 1.91063 -0.00961 0.00000 -0.01260 -0.01268 1.89795 A21 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A22 1.91063 -0.00962 0.00000 -0.01260 -0.01268 1.89795 A23 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A24 1.91063 0.00961 0.00000 0.01260 0.01251 1.92315 A25 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A26 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91063 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A29 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 1.04700 0.00000 0.00000 0.00000 0.00000 1.04700 D2 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D3 -1.04739 0.00000 0.00000 -0.00001 -0.00001 -1.04740 D4 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D5 -1.04739 0.00000 0.00000 0.00001 0.00001 -1.04739 D6 1.04700 0.00000 0.00000 -0.00001 -0.00001 1.04700 D7 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D8 1.04700 0.00000 0.00000 0.00000 0.00000 1.04701 D9 3.14140 0.00000 0.00000 -0.00001 -0.00001 3.14139 D10 1.04714 0.00000 0.00000 0.00000 0.00000 1.04714 D11 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 D12 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D13 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 D14 1.04714 0.00000 0.00000 -0.00001 -0.00001 1.04714 D15 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04726 D16 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04726 D17 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D18 1.04714 0.00000 0.00000 0.00000 0.00000 1.04714 D19 1.04717 0.00000 0.00000 -0.00001 -0.00001 1.04716 D20 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D21 -1.04723 0.00000 0.00000 0.00000 0.00000 -1.04722 D22 3.14157 -0.00001 0.00000 -0.00001 -0.00001 3.14156 D23 -1.04723 0.00000 0.00000 0.00000 0.00000 -1.04723 D24 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D25 -1.04723 0.00000 0.00000 -0.00001 -0.00001 -1.04723 D26 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D27 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 D28 1.04526 0.00001 0.00000 0.00002 0.00002 1.04528 D29 -1.04914 0.00001 0.00000 0.00001 0.00001 -1.04912 D30 3.13965 0.00001 0.00000 0.00001 0.00001 3.13966 D31 3.13965 0.00001 0.00000 0.00002 0.00002 3.13967 D32 1.04526 0.00001 0.00000 0.00001 0.00001 1.04527 D33 -1.04914 0.00001 0.00000 0.00001 0.00001 -1.04913 D34 -1.04914 0.00001 0.00000 0.00002 0.00002 -1.04912 D35 3.13965 0.00001 0.00000 0.00001 0.00001 3.13967 D36 1.04526 0.00000 0.00000 0.00001 0.00001 1.04527 Item Value Threshold Converged? Maximum Force 0.238290 0.000450 NO RMS Force 0.053286 0.000300 NO Maximum Displacement 0.173456 0.001800 NO RMS Displacement 0.073658 0.001200 NO Predicted change in Energy=-1.158216D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.904450 2.323958 1.319844 2 1 0 -0.826647 2.330526 1.331629 3 1 0 -2.257194 3.342427 1.331422 4 1 0 -2.257525 1.824991 2.207657 5 6 0 -1.904474 0.037926 0.000001 6 1 0 -2.257353 -0.481357 0.876161 7 1 0 -2.257446 -0.481391 -0.876101 8 1 0 -0.826673 0.024420 -0.000056 9 6 0 -4.059746 1.561965 -0.000001 10 1 0 -4.431700 2.573644 0.000029 11 1 0 -4.431741 1.056165 -0.876146 12 1 0 -4.431743 1.056113 0.876113 13 6 0 -1.904449 2.323957 -1.319844 14 1 0 -0.826646 2.332381 -1.330556 15 1 0 -2.255771 1.823752 -2.207656 16 1 0 -2.258940 3.341805 -1.332496 17 15 0 -2.443277 1.561944 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077888 0.000000 3 H 1.077887 1.752258 0.000000 4 H 1.077888 1.752257 1.752256 0.000000 5 C 2.639683 2.861985 3.580059 2.862166 0.000000 6 H 2.862025 3.187642 3.850791 2.663104 1.077885 7 H 3.580051 3.850732 4.415286 3.850839 1.077884 8 H 2.862100 2.662989 3.850766 3.188007 1.077886 9 C 2.639682 3.580063 2.862154 2.861981 2.639677 10 H 2.862036 3.850802 2.663102 3.187655 3.580047 11 H 3.580066 4.415311 3.850845 3.850734 2.862084 12 H 2.862086 3.850759 3.187978 2.662970 2.862056 13 C 2.639688 2.862168 2.861979 3.580069 2.639683 14 H 2.861180 2.662185 3.186344 3.850170 2.862974 15 H 3.580068 3.850422 3.851162 4.415313 2.861177 16 H 2.862968 3.189312 2.663919 3.851417 3.580058 17 P 1.616474 2.231019 2.231016 2.231019 1.616458 6 7 8 9 10 6 H 0.000000 7 H 1.752263 0.000000 8 H 1.752260 1.752259 0.000000 9 C 2.862070 2.862017 3.580057 0.000000 10 H 3.850770 3.850743 4.415288 1.077889 0.000000 11 H 3.187871 2.663013 3.850786 1.077889 1.752263 12 H 2.663041 3.187748 3.850791 1.077888 1.752262 13 C 3.580052 2.862078 2.862047 2.639682 2.862064 14 H 3.851448 3.189206 2.664004 3.580063 3.850335 15 H 3.850125 2.662090 3.186442 2.862970 3.189181 16 H 4.415285 3.850342 3.851212 2.861167 2.662063 17 P 2.230987 2.230987 2.231006 1.616469 2.231001 11 12 13 14 15 11 H 0.000000 12 H 1.752259 0.000000 13 C 2.862057 3.580066 0.000000 14 H 3.851224 4.415311 1.077889 0.000000 15 H 2.664011 3.851461 1.077888 1.752257 0.000000 16 H 3.186451 3.850119 1.077887 1.752258 1.752256 17 P 2.231017 2.231017 1.616474 2.231019 2.231019 16 17 16 H 0.000000 17 P 2.231016 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 -1.323755 -0.922605 0.097221 2 1 0 -1.332678 -1.645778 -0.702019 3 1 0 -1.343507 -1.446773 1.038868 4 1 0 -2.208958 -0.312202 0.021938 5 6 0 0.012261 0.777111 -1.417360 6 1 0 -0.861145 1.402489 -1.506249 7 1 0 0.891067 1.396464 -1.494395 8 1 0 0.015322 0.068865 -2.229897 9 6 0 -0.004362 1.077305 1.205139 10 1 0 -0.012570 0.570963 2.156661 11 1 0 0.874341 1.699259 1.151294 12 1 0 -0.877867 1.705411 1.139453 13 6 0 1.315857 -0.931813 0.115005 14 1 0 1.329417 -1.656447 -0.682845 15 1 0 2.206242 -0.327849 0.049556 16 1 0 1.320334 -1.454438 1.057705 17 15 0 0.000000 0.000003 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0840147 4.0840055 4.0839945 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 288.4803291653 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= 0.572808 -0.418069 -0.567261 -0.418718 Ang=-110.11 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) = -500.737351111 A.U. after 10 cycles NFock= 10 Conv=0.51D-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 0.037252854 0.052700982 0.091270496 2 1 0.011423682 0.002684827 0.004653993 3 1 -0.001274978 0.011668094 0.004655336 4 1 -0.001274236 -0.001800348 0.012433518 5 6 0.037267233 -0.105393798 0.000004316 6 1 -0.001272249 -0.009869097 0.007779873 7 1 -0.001274606 -0.009868215 -0.007777953 8 1 0.011427532 -0.005379133 -0.000001420 9 6 -0.111801499 -0.000009763 -0.000003475 10 1 -0.008883403 0.008978923 0.000001220 11 1 -0.008875979 -0.004486410 -0.007778717 12 1 -0.008874449 -0.004490186 0.007776340 13 6 0.037260645 0.052696073 -0.091271581 14 1 0.011423955 0.002692596 -0.004649690 15 1 -0.001265592 -0.001805485 -0.012434587 16 1 -0.001282840 0.011664714 -0.004659230 17 15 0.000023931 0.000016227 0.000001559 ------------------------------------------------------------------- Cartesian Forces: Max 0.111801499 RMS 0.031900870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.138435330 RMS 0.031017678 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)= 0.10803018 RMS(Int)= 0.01970733 Iteration 2 RMS(Cart)= 0.03938519 RMS(Int)= 0.00024892 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00024892 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 2.06672 R2 2.03691 0.01149 0.02981 0.00000 0.02981 2.06672 R3 2.03691 0.01149 0.02981 0.00000 0.02981 2.06672 R4 3.05469 0.13841 0.28903 0.00000 0.28903 3.34372 R5 2.03691 0.01150 0.02980 0.00000 0.02980 2.06671 R6 2.03691 0.01149 0.02980 0.00000 0.02980 2.06671 R7 2.03691 0.01149 0.02980 0.00000 0.02980 2.06671 R8 3.05466 0.13843 0.28897 0.00000 0.28897 3.34363 R9 2.03691 0.01149 0.02982 0.00000 0.02982 2.06673 R10 2.03692 0.01149 0.02982 0.00000 0.02982 2.06673 R11 2.03691 0.01149 0.02981 0.00000 0.02981 2.06673 R12 3.05468 0.13844 0.28901 0.00000 0.28901 3.34369 R13 2.03691 0.01149 0.02981 0.00000 0.02981 2.06673 R14 2.03691 0.01149 0.02981 0.00000 0.02981 2.06672 R15 2.03691 0.01149 0.02981 0.00000 0.02981 2.06672 R16 3.05469 0.13841 0.28903 0.00000 0.28903 3.34372 A1 1.89796 -0.00532 -0.02536 0.00000 -0.02580 1.87215 A2 1.89795 -0.00533 -0.02536 0.00000 -0.02580 1.87215 A3 1.92315 0.00519 0.02503 0.00000 0.02456 1.94771 A4 1.89795 -0.00533 -0.02536 0.00000 -0.02581 1.87215 A5 1.92315 0.00519 0.02503 0.00000 0.02455 1.94770 A6 1.92315 0.00519 0.02503 0.00000 0.02456 1.94771 A7 1.89797 -0.00533 -0.02533 0.00000 -0.02577 1.87220 A8 1.89796 -0.00533 -0.02534 0.00000 -0.02578 1.87218 A9 1.92313 0.00519 0.02499 0.00000 0.02451 1.94764 A10 1.89796 -0.00533 -0.02534 0.00000 -0.02578 1.87218 A11 1.92313 0.00519 0.02499 0.00000 0.02452 1.94764 A12 1.92315 0.00520 0.02504 0.00000 0.02456 1.94772 A13 1.89796 -0.00533 -0.02535 0.00000 -0.02579 1.87217 A14 1.89796 -0.00533 -0.02535 0.00000 -0.02579 1.87217 A15 1.92313 0.00520 0.02500 0.00000 0.02452 1.94765 A16 1.89795 -0.00532 -0.02536 0.00000 -0.02580 1.87215 A17 1.92315 0.00519 0.02504 0.00000 0.02456 1.94771 A18 1.92315 0.00519 0.02504 0.00000 0.02456 1.94771 A19 1.89795 -0.00533 -0.02536 0.00000 -0.02581 1.87215 A20 1.89795 -0.00532 -0.02536 0.00000 -0.02580 1.87215 A21 1.92315 0.00519 0.02503 0.00000 0.02456 1.94771 A22 1.89795 -0.00533 -0.02536 0.00000 -0.02580 1.87215 A23 1.92315 0.00520 0.02503 0.00000 0.02456 1.94771 A24 1.92315 0.00519 0.02503 0.00000 0.02455 1.94770 A25 1.91064 0.00000 0.00001 0.00000 0.00001 1.91065 A26 1.91063 0.00000 -0.00001 0.00000 -0.00001 1.91062 A27 1.91063 0.00000 -0.00001 0.00000 -0.00001 1.91062 A28 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A29 1.91064 0.00000 0.00001 0.00000 0.00001 1.91065 A30 1.91063 0.00000 -0.00001 0.00000 -0.00001 1.91062 D1 1.04700 0.00000 0.00000 0.00000 0.00000 1.04701 D2 3.14140 0.00000 0.00001 0.00000 0.00001 3.14141 D3 -1.04740 0.00000 -0.00001 0.00000 -0.00001 -1.04741 D4 3.14140 0.00000 0.00000 0.00000 0.00000 3.14141 D5 -1.04739 0.00000 0.00001 0.00000 0.00001 -1.04737 D6 1.04700 0.00000 -0.00001 0.00000 -0.00001 1.04699 D7 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D8 1.04701 0.00000 0.00001 0.00000 0.00001 1.04701 D9 3.14139 0.00000 -0.00002 0.00000 -0.00002 3.14138 D10 1.04714 0.00000 0.00000 0.00000 0.00000 1.04714 D11 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 D12 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D13 3.14153 0.00000 -0.00001 0.00000 -0.00001 3.14152 D14 1.04714 0.00000 -0.00001 0.00000 -0.00001 1.04713 D15 -1.04726 0.00000 -0.00001 0.00000 -0.00001 -1.04726 D16 -1.04726 0.00000 -0.00001 0.00000 -0.00001 -1.04726 D17 3.14154 0.00000 0.00000 0.00000 0.00000 3.14153 D18 1.04714 0.00000 0.00000 0.00000 0.00000 1.04714 D19 1.04716 0.00000 -0.00001 0.00000 -0.00001 1.04715 D20 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D21 -1.04722 0.00000 0.00001 0.00000 0.00001 -1.04722 D22 3.14156 0.00000 -0.00002 0.00000 -0.00002 3.14153 D23 -1.04723 0.00000 -0.00001 0.00000 -0.00001 -1.04724 D24 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D25 -1.04723 0.00000 -0.00001 0.00000 -0.00001 -1.04724 D26 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D27 3.14157 0.00000 0.00001 0.00000 0.00001 3.14158 D28 1.04528 0.00001 0.00004 0.00000 0.00004 1.04532 D29 -1.04912 0.00000 0.00003 0.00000 0.00003 -1.04910 D30 3.13966 0.00001 0.00002 0.00000 0.00002 3.13968 D31 3.13967 0.00001 0.00004 0.00000 0.00004 3.13972 D32 1.04527 0.00000 0.00003 0.00000 0.00003 1.04530 D33 -1.04913 0.00001 0.00002 0.00000 0.00002 -1.04911 D34 -1.04912 0.00001 0.00004 0.00000 0.00004 -1.04908 D35 3.13967 0.00000 0.00002 0.00000 0.00002 3.13969 D36 1.04527 0.00001 0.00002 0.00000 0.00002 1.04528 Item Value Threshold Converged? Maximum Force 0.138435 0.000450 NO RMS Force 0.031018 0.000300 NO Maximum Displacement 0.346708 0.001800 NO RMS Displacement 0.147236 0.001200 NO Predicted change in Energy=-4.724136D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.853473 2.396053 1.444722 2 1 0 -0.760562 2.416154 1.479935 3 1 0 -2.198519 3.433269 1.479706 4 1 0 -2.198838 1.907999 2.360488 5 6 0 -1.853490 -0.106268 0.000002 6 1 0 -2.198677 -0.655172 0.880702 7 1 0 -2.198777 -0.655210 -0.880633 8 1 0 -0.760585 -0.146824 -0.000058 9 6 0 -4.212674 1.561948 -0.000002 10 1 0 -4.615124 2.578875 0.000031 11 1 0 -4.615210 1.053542 -0.880682 12 1 0 -4.615213 1.053482 0.880639 13 6 0 -1.853470 2.396050 -1.444721 14 1 0 -0.760557 2.417990 -1.478869 15 1 0 -2.197093 1.906767 -2.360486 16 1 0 -2.200247 3.432649 -1.480773 17 15 0 -2.443267 1.561920 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093663 0.000000 3 H 1.093663 1.761318 0.000000 4 H 1.093664 1.761315 1.761313 0.000000 5 C 2.889433 3.122068 3.851869 3.122248 0.000000 6 H 3.122060 3.443879 4.132088 2.959664 1.093656 7 H 3.851845 4.132072 4.720895 4.132179 1.093653 8 H 3.122181 2.959601 4.132121 3.444277 1.093657 9 C 2.889426 3.851877 3.122210 3.122051 2.889411 10 H 3.122061 4.132098 2.959629 3.443874 3.851833 11 H 3.851886 4.720967 4.132181 4.132086 3.122157 12 H 3.122161 4.132113 3.444223 2.959564 3.122124 13 C 2.889443 3.122253 3.122043 3.851894 2.889433 14 H 3.121270 2.958804 3.442628 4.131513 3.123050 15 H 3.851893 4.131819 4.132467 4.720975 3.121262 16 H 3.123028 3.445540 2.960479 4.132777 3.851866 17 P 1.769422 2.398212 2.398203 2.398212 1.769375 6 7 8 9 10 6 H 0.000000 7 H 1.761335 0.000000 8 H 1.761325 1.761325 0.000000 9 C 3.122090 3.122032 3.851860 0.000000 10 H 4.132052 4.132022 4.720901 1.093666 0.000000 11 H 3.444098 2.959557 4.132132 1.093668 1.761334 12 H 2.959585 3.443961 4.132132 1.093665 1.761333 13 C 3.851846 3.122118 3.122124 2.889426 3.122093 14 H 4.132807 3.445420 2.960600 3.851878 4.131672 15 H 4.131445 2.958664 3.442734 3.123036 3.445380 16 H 4.720895 4.131678 4.132526 3.121229 2.958605 17 P 2.398115 2.398114 2.398171 1.769407 2.398157 11 12 13 14 15 11 H 0.000000 12 H 1.761321 0.000000 13 C 3.122127 3.851884 0.000000 14 H 4.132540 4.720967 1.093666 0.000000 15 H 2.960591 4.132831 1.093664 1.761316 0.000000 16 H 3.442718 4.131436 1.093660 1.761318 1.761312 17 P 2.398204 2.398204 1.769422 2.398212 2.398211 16 17 16 H 0.000000 17 P 2.398203 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 -1.451438 -1.011981 -0.007171 2 1 0 -1.484128 -1.662679 -0.885592 3 1 0 -1.497549 -1.655857 0.875662 4 1 0 -2.363183 -0.408048 -0.016457 5 6 0 0.017985 1.015729 -1.448704 6 1 0 -0.858093 1.668868 -1.493188 7 1 0 0.903150 1.657302 -1.479433 8 1 0 0.021166 0.414185 -2.362061 9 6 0 -0.004402 1.027342 1.440598 10 1 0 -0.015507 0.433083 2.358660 11 1 0 0.880265 1.669152 1.480012 12 1 0 -0.880964 1.680857 1.466284 13 6 0 1.437855 -1.031100 0.015291 14 1 0 1.474503 -1.683755 -0.861523 15 1 0 2.357562 -0.439297 0.018116 16 1 0 1.462777 -1.673939 0.899729 17 15 0 0.000000 0.000013 -0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4483899 3.4483726 3.4483452 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 267.4194665546 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= 0.998488 -0.054958 0.000796 0.001163 Ang= -6.30 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) = -500.822928129 A.U. after 10 cycles NFock= 10 Conv=0.60D-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 0.008427856 0.011921965 0.020651738 2 1 0.000594442 -0.001254316 -0.002175855 3 1 -0.001380466 0.000143736 -0.002175089 4 1 -0.001383191 -0.001954948 -0.000967678 5 6 0.008435487 -0.023848747 0.000000332 6 1 -0.001381626 0.001804177 0.001211451 7 1 -0.001382312 0.001802980 -0.001211906 8 1 0.000596060 0.002510578 -0.000000014 9 6 -0.025298193 -0.000000279 -0.000002630 10 1 0.002170280 0.001392812 0.000000164 11 1 0.002168927 -0.000697531 -0.001208274 12 1 0.002168787 -0.000699003 0.001208720 13 6 0.008431297 0.011921898 -0.020652515 14 1 0.000593494 -0.001256732 0.002174483 15 1 -0.001384848 -0.001954306 0.000968350 16 1 -0.001379024 0.000145630 0.002175797 17 15 0.000003030 0.000022085 0.000002927 ------------------------------------------------------------------- Cartesian Forces: Max 0.025298193 RMS 0.007193647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018806162 RMS 0.004372144 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=-1.75472849D-03 EMin= 4.60355374D-02 Quartic linear search produced a step of 0.22338. Iteration 1 RMS(Cart)= 0.02495767 RMS(Int)= 0.00013980 Iteration 2 RMS(Cart)= 0.00013254 RMS(Int)= 0.00008740 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06672 0.00050 0.00666 -0.00192 0.00474 2.07147 R2 2.06672 0.00050 0.00666 -0.00191 0.00475 2.07147 R3 2.06672 0.00050 0.00666 -0.00192 0.00473 2.07146 R4 3.34372 0.01878 0.06456 0.00851 0.07308 3.41680 R5 2.06671 0.00051 0.00666 -0.00190 0.00475 2.07146 R6 2.06671 0.00051 0.00666 -0.00190 0.00476 2.07146 R7 2.06671 0.00050 0.00666 -0.00191 0.00474 2.07146 R8 3.34363 0.01881 0.06455 0.00855 0.07310 3.41674 R9 2.06673 0.00050 0.00666 -0.00193 0.00473 2.07146 R10 2.06673 0.00050 0.00666 -0.00192 0.00474 2.07147 R11 2.06673 0.00050 0.00666 -0.00192 0.00474 2.07147 R12 3.34369 0.01879 0.06456 0.00852 0.07308 3.41678 R13 2.06673 0.00050 0.00666 -0.00192 0.00474 2.07147 R14 2.06672 0.00050 0.00666 -0.00193 0.00473 2.07146 R15 2.06672 0.00050 0.00666 -0.00191 0.00475 2.07147 R16 3.34372 0.01878 0.06456 0.00852 0.07308 3.41680 A1 1.87215 0.00261 -0.00576 0.02119 0.01526 1.88742 A2 1.87215 0.00261 -0.00576 0.02122 0.01530 1.88745 A3 1.94771 -0.00243 0.00549 -0.01971 -0.01439 1.93332 A4 1.87215 0.00261 -0.00576 0.02121 0.01529 1.88744 A5 1.94770 -0.00243 0.00548 -0.01971 -0.01440 1.93330 A6 1.94771 -0.00243 0.00549 -0.01975 -0.01443 1.93328 A7 1.87220 0.00260 -0.00576 0.02115 0.01523 1.88744 A8 1.87218 0.00261 -0.00576 0.02119 0.01527 1.88745 A9 1.94764 -0.00242 0.00548 -0.01968 -0.01437 1.93327 A10 1.87218 0.00261 -0.00576 0.02119 0.01527 1.88746 A11 1.94764 -0.00242 0.00548 -0.01967 -0.01435 1.93329 A12 1.94772 -0.00243 0.00549 -0.01974 -0.01442 1.93330 A13 1.87217 0.00261 -0.00576 0.02120 0.01528 1.88745 A14 1.87217 0.00261 -0.00576 0.02120 0.01528 1.88745 A15 1.94765 -0.00243 0.00548 -0.01974 -0.01442 1.93323 A16 1.87215 0.00261 -0.00576 0.02119 0.01527 1.88742 A17 1.94771 -0.00243 0.00549 -0.01971 -0.01439 1.93332 A18 1.94771 -0.00243 0.00549 -0.01971 -0.01438 1.93333 A19 1.87215 0.00261 -0.00576 0.02122 0.01530 1.88744 A20 1.87215 0.00261 -0.00576 0.02119 0.01527 1.88742 A21 1.94771 -0.00243 0.00549 -0.01971 -0.01439 1.93331 A22 1.87215 0.00261 -0.00576 0.02122 0.01529 1.88744 A23 1.94771 -0.00243 0.00549 -0.01977 -0.01445 1.93326 A24 1.94770 -0.00242 0.00548 -0.01970 -0.01438 1.93332 A25 1.91065 0.00000 0.00000 0.00001 0.00001 1.91066 A26 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A27 1.91062 0.00000 0.00000 -0.00001 -0.00001 1.91061 A28 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A29 1.91065 0.00000 0.00000 0.00000 0.00001 1.91066 A30 1.91062 0.00000 0.00000 0.00000 -0.00001 1.91061 D1 1.04701 0.00000 0.00000 0.00000 0.00000 1.04701 D2 3.14141 0.00000 0.00000 0.00001 0.00001 3.14142 D3 -1.04741 0.00000 0.00000 0.00000 0.00000 -1.04742 D4 3.14141 0.00000 0.00000 -0.00001 -0.00001 3.14140 D5 -1.04737 0.00000 0.00000 0.00000 0.00000 -1.04737 D6 1.04699 0.00000 0.00000 -0.00001 -0.00001 1.04697 D7 -1.04739 0.00000 0.00000 -0.00001 -0.00001 -1.04740 D8 1.04701 0.00000 0.00000 0.00000 0.00000 1.04701 D9 3.14138 0.00000 0.00000 -0.00001 -0.00002 3.14136 D10 1.04714 0.00000 0.00000 0.00000 0.00000 1.04714 D11 -1.04725 0.00000 0.00000 -0.00001 -0.00001 -1.04726 D12 3.14154 0.00000 0.00000 -0.00001 0.00000 3.14154 D13 3.14152 0.00000 0.00000 0.00000 0.00000 3.14151 D14 1.04713 0.00000 0.00000 -0.00001 -0.00001 1.04711 D15 -1.04726 0.00000 0.00000 -0.00001 -0.00001 -1.04727 D16 -1.04726 0.00000 0.00000 0.00001 0.00001 -1.04726 D17 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D18 1.04714 0.00000 0.00000 0.00000 0.00000 1.04714 D19 1.04715 0.00000 0.00000 -0.00001 -0.00001 1.04713 D20 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D21 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04721 D22 3.14153 0.00000 0.00000 -0.00001 -0.00002 3.14152 D23 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D24 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D25 -1.04724 0.00000 0.00000 -0.00001 -0.00002 -1.04726 D26 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D27 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D28 1.04532 0.00000 0.00001 0.00008 0.00009 1.04542 D29 -1.04910 0.00000 0.00001 0.00008 0.00008 -1.04901 D30 3.13968 0.00000 0.00000 0.00008 0.00009 3.13977 D31 3.13972 0.00000 0.00001 0.00008 0.00009 3.13981 D32 1.04530 0.00000 0.00001 0.00007 0.00008 1.04538 D33 -1.04911 0.00000 0.00000 0.00008 0.00008 -1.04903 D34 -1.04908 0.00000 0.00001 0.00008 0.00009 -1.04898 D35 3.13969 0.00000 0.00001 0.00007 0.00008 3.13977 D36 1.04528 0.00000 0.00000 0.00008 0.00008 1.04537 Item Value Threshold Converged? Maximum Force 0.018806 0.000450 NO RMS Force 0.004372 0.000300 NO Maximum Displacement 0.073078 0.001800 NO RMS Displacement 0.024857 0.001200 NO Predicted change in Energy=-1.883451D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.840588 2.414298 1.476294 2 1 0 -0.744697 2.426569 1.497932 3 1 0 -2.194018 3.451711 1.497686 4 1 0 -2.194359 1.914374 2.385419 5 6 0 -1.840593 -0.142741 0.000002 6 1 0 -2.194151 -0.680008 0.887657 7 1 0 -2.194252 -0.680061 -0.887580 8 1 0 -0.744708 -0.167589 -0.000056 9 6 0 -4.251345 1.561947 -0.000007 10 1 0 -4.639974 2.586911 0.000027 11 1 0 -4.640092 1.049531 -0.887648 12 1 0 -4.640109 1.049460 0.887583 13 6 0 -1.840582 2.414293 -1.476287 14 1 0 -0.744691 2.428337 -1.496893 15 1 0 -2.192667 1.913161 -2.385401 16 1 0 -2.195684 3.451112 -1.498732 17 15 0 -2.443265 1.561920 0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096173 0.000000 3 H 1.096174 1.775232 0.000000 4 H 1.096169 1.775246 1.775239 0.000000 5 C 2.952606 3.169564 3.909994 3.169714 0.000000 6 H 3.169578 3.481978 4.176510 2.995681 1.096171 7 H 3.909992 4.176485 4.770853 4.176556 1.096170 8 H 3.169654 2.995601 4.176490 3.482320 1.096167 9 C 2.952579 3.909984 3.169683 3.169489 2.952572 10 H 3.169499 4.176435 2.995591 3.481872 3.909927 11 H 3.909992 4.770883 4.176549 4.176426 3.169642 12 H 3.169651 4.176505 3.482298 2.995544 3.169610 13 C 2.952581 3.169715 3.169491 3.909969 2.952601 14 H 3.168758 2.994825 3.480711 4.175888 3.170510 15 H 3.909960 4.176180 4.176781 4.770820 3.168727 16 H 3.170466 3.483540 2.996419 4.177104 3.909996 17 P 1.808093 2.424157 2.424147 2.424125 1.808060 6 7 8 9 10 6 H 0.000000 7 H 1.775238 0.000000 8 H 1.775244 1.775247 0.000000 9 C 3.169599 3.169545 3.909961 0.000000 10 H 4.176445 4.176422 4.770782 1.096168 0.000000 11 H 3.482189 2.995601 4.176508 1.096175 1.775247 12 H 2.995625 3.482048 4.176513 1.096173 1.775249 13 C 3.909980 3.169651 3.169592 2.952571 3.169526 14 H 4.177178 3.483479 2.996557 3.909977 4.176020 15 H 4.175815 2.994706 3.480801 3.170427 3.483319 16 H 4.770850 4.176134 4.176884 3.168732 2.994608 17 P 2.424092 2.424106 2.424107 1.808080 2.424074 11 12 13 14 15 11 H 0.000000 12 H 1.775230 0.000000 13 C 3.169595 3.909988 0.000000 14 H 4.176893 4.770881 1.096174 0.000000 15 H 2.996499 4.177124 1.096169 1.775243 0.000000 16 H 3.480825 4.175841 1.096173 1.775234 1.775242 17 P 2.424153 2.424156 1.808094 2.424156 2.424113 16 17 16 H 0.000000 17 P 2.424161 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 -1.139137 1.385694 -0.226721 2 1 0 -1.395910 1.508655 -1.285278 3 1 0 -2.067340 1.221384 0.332778 4 1 0 -0.688880 2.320759 0.126138 5 6 0 1.516066 0.306678 -0.936302 6 1 0 2.005042 1.226094 -0.594003 7 1 0 2.223077 -0.521970 -0.813553 8 1 0 1.297872 0.413714 -2.005188 9 6 0 0.399667 -0.170692 1.755064 10 1 0 -0.506089 -0.357531 2.343521 11 1 0 1.090345 -1.006359 1.916998 12 1 0 0.872457 0.741705 2.136635 13 6 0 -0.776619 -1.521688 -0.592028 14 1 0 -1.029920 -1.440583 -1.655447 15 1 0 -0.102324 -2.376692 -0.466012 16 1 0 -1.698495 -1.729234 -0.036452 17 15 0 0.000020 0.000007 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3250627 3.3250287 3.3250072 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 263.1390449952 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= 0.726599 -0.194821 0.086914 0.653104 Ang= -86.80 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) = -500.826599514 A.U. after 9 cycles NFock= 9 Conv=0.67D-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 0.002773690 0.003921959 0.006796831 2 1 -0.001549257 -0.000845552 -0.001467152 3 1 -0.000284798 -0.001746581 -0.001468304 4 1 -0.000277394 -0.000399959 -0.002243530 5 6 0.002776666 -0.007866531 0.000003154 6 1 -0.000281556 0.002142521 -0.000776442 7 1 -0.000281249 0.002139512 0.000776984 8 1 -0.001547004 0.001692411 0.000000996 9 6 -0.008328535 -0.000003768 -0.000003217 10 1 0.002110542 -0.000895094 0.000002336 11 1 0.002114335 0.000451256 0.000775615 12 1 0.002114368 0.000449740 -0.000777033 13 6 0.002778741 0.003914882 -0.006796659 14 1 -0.001551931 -0.000854484 0.001465361 15 1 -0.000285692 -0.000395829 0.002242243 16 1 -0.000278899 -0.001743378 0.001470616 17 15 -0.000002029 0.000038894 -0.000001800 ------------------------------------------------------------------- Cartesian Forces: Max 0.008328535 RMS 0.002584752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002006162 RMS 0.001177178 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.67D-03 DEPred=-1.88D-03 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 8.4853D-01 4.9226D-01 Trust test= 1.95D+00 RLast= 1.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08312 Eigenvalues --- 0.08312 0.08312 0.08394 0.08394 0.08394 Eigenvalues --- 0.08394 0.08394 0.08394 0.08394 0.08394 Eigenvalues --- 0.14004 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 0.27851 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 0.38337 0.64821 0.64821 0.64821 RFO step: Lambda=-4.76598529D-04 EMin= 4.60354937D-02 Quartic linear search produced a step of 0.22981. Iteration 1 RMS(Cart)= 0.00542452 RMS(Int)= 0.00008598 Iteration 2 RMS(Cart)= 0.00007370 RMS(Int)= 0.00005374 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07147 -0.00159 0.00109 -0.00514 -0.00405 2.06742 R2 2.07147 -0.00159 0.00109 -0.00515 -0.00406 2.06741 R3 2.07146 -0.00159 0.00109 -0.00514 -0.00405 2.06741 R4 3.41680 0.00198 0.01679 -0.00088 0.01591 3.43271 R5 2.07146 -0.00159 0.00109 -0.00515 -0.00405 2.06741 R6 2.07146 -0.00159 0.00109 -0.00514 -0.00405 2.06741 R7 2.07146 -0.00158 0.00109 -0.00513 -0.00404 2.06742 R8 3.41674 0.00201 0.01680 -0.00084 0.01596 3.43270 R9 2.07146 -0.00159 0.00109 -0.00513 -0.00404 2.06741 R10 2.07147 -0.00159 0.00109 -0.00514 -0.00405 2.06742 R11 2.07147 -0.00159 0.00109 -0.00514 -0.00405 2.06741 R12 3.41678 0.00199 0.01679 -0.00087 0.01593 3.43270 R13 2.07147 -0.00159 0.00109 -0.00515 -0.00406 2.06741 R14 2.07146 -0.00159 0.00109 -0.00514 -0.00405 2.06741 R15 2.07147 -0.00159 0.00109 -0.00514 -0.00405 2.06742 R16 3.41680 0.00198 0.01679 -0.00089 0.01590 3.43271 A1 1.88742 0.00172 0.00351 0.00945 0.01286 1.90028 A2 1.88745 0.00171 0.00352 0.00941 0.01283 1.90028 A3 1.93332 -0.00164 -0.00331 -0.00900 -0.01240 1.92091 A4 1.88744 0.00172 0.00351 0.00944 0.01285 1.90029 A5 1.93330 -0.00164 -0.00331 -0.00905 -0.01245 1.92085 A6 1.93328 -0.00164 -0.00332 -0.00899 -0.01241 1.92087 A7 1.88744 0.00171 0.00350 0.00943 0.01284 1.90027 A8 1.88745 0.00171 0.00351 0.00942 0.01283 1.90028 A9 1.93327 -0.00164 -0.00330 -0.00902 -0.01242 1.92085 A10 1.88746 0.00171 0.00351 0.00942 0.01283 1.90029 A11 1.93329 -0.00164 -0.00330 -0.00899 -0.01239 1.92090 A12 1.93330 -0.00164 -0.00331 -0.00901 -0.01242 1.92087 A13 1.88745 0.00171 0.00351 0.00942 0.01284 1.90029 A14 1.88745 0.00171 0.00351 0.00941 0.01283 1.90028 A15 1.93323 -0.00163 -0.00331 -0.00898 -0.01239 1.92084 A16 1.88742 0.00172 0.00351 0.00944 0.01285 1.90027 A17 1.93332 -0.00164 -0.00331 -0.00902 -0.01243 1.92090 A18 1.93333 -0.00164 -0.00331 -0.00902 -0.01243 1.92090 A19 1.88744 0.00172 0.00352 0.00943 0.01285 1.90029 A20 1.88742 0.00172 0.00351 0.00945 0.01286 1.90029 A21 1.93331 -0.00164 -0.00331 -0.00903 -0.01244 1.92087 A22 1.88744 0.00172 0.00351 0.00943 0.01285 1.90029 A23 1.93326 -0.00164 -0.00332 -0.00898 -0.01240 1.92086 A24 1.93332 -0.00164 -0.00330 -0.00904 -0.01244 1.92087 A25 1.91066 0.00000 0.00000 -0.00003 -0.00003 1.91063 A26 1.91062 0.00000 0.00000 0.00001 0.00001 1.91063 A27 1.91061 0.00000 0.00000 0.00004 0.00003 1.91065 A28 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A29 1.91066 0.00000 0.00000 -0.00002 -0.00002 1.91063 A30 1.91061 0.00000 0.00000 0.00001 0.00001 1.91062 D1 1.04701 0.00000 0.00000 0.00004 0.00005 1.04706 D2 3.14142 0.00000 0.00000 0.00003 0.00003 3.14145 D3 -1.04742 0.00000 0.00000 0.00007 0.00007 -1.04735 D4 3.14140 0.00000 0.00000 0.00005 0.00005 3.14145 D5 -1.04737 0.00000 0.00000 0.00004 0.00004 -1.04734 D6 1.04697 0.00000 0.00000 0.00008 0.00007 1.04705 D7 -1.04740 0.00000 0.00000 0.00005 0.00005 -1.04735 D8 1.04701 0.00000 0.00000 0.00003 0.00003 1.04705 D9 3.14136 0.00000 0.00000 0.00007 0.00007 3.14143 D10 1.04714 0.00000 0.00000 -0.00001 -0.00001 1.04713 D11 -1.04726 0.00000 0.00000 -0.00001 -0.00001 -1.04727 D12 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D13 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D14 1.04711 0.00000 0.00000 0.00000 0.00000 1.04712 D15 -1.04727 0.00000 0.00000 0.00001 0.00001 -1.04727 D16 -1.04726 0.00000 0.00000 0.00000 0.00000 -1.04725 D17 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D18 1.04714 0.00000 0.00000 0.00001 0.00001 1.04716 D19 1.04713 0.00000 0.00000 0.00000 -0.00001 1.04713 D20 3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14152 D21 -1.04721 0.00000 0.00000 -0.00006 -0.00006 -1.04727 D22 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D23 -1.04724 0.00000 0.00000 -0.00003 -0.00003 -1.04727 D24 1.04717 0.00000 0.00000 -0.00006 -0.00006 1.04712 D25 -1.04726 0.00000 0.00000 0.00000 0.00000 -1.04726 D26 1.04717 0.00000 0.00000 -0.00003 -0.00003 1.04714 D27 3.14158 0.00000 0.00000 -0.00005 -0.00005 3.14153 D28 1.04542 0.00000 0.00002 0.00003 0.00005 1.04547 D29 -1.04901 0.00000 0.00002 0.00006 0.00008 -1.04893 D30 3.13977 0.00000 0.00002 0.00007 0.00009 3.13986 D31 3.13981 0.00000 0.00002 0.00003 0.00005 3.13986 D32 1.04538 0.00000 0.00002 0.00007 0.00008 1.04546 D33 -1.04903 0.00000 0.00002 0.00008 0.00009 -1.04893 D34 -1.04898 0.00000 0.00002 0.00003 0.00005 -1.04893 D35 3.13977 0.00000 0.00002 0.00006 0.00008 3.13985 D36 1.04537 0.00000 0.00002 0.00007 0.00009 1.04546 Item Value Threshold Converged? Maximum Force 0.002006 0.000450 NO RMS Force 0.001177 0.000300 NO Maximum Displacement 0.015942 0.001800 NO RMS Displacement 0.005449 0.001200 NO Predicted change in Energy=-3.343921D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.837779 2.418261 1.483182 2 1 0 -0.743808 2.423754 1.493004 3 1 0 -2.197046 3.451572 1.492781 4 1 0 -2.197299 1.910117 2.382862 5 6 0 -1.837775 -0.150668 0.000009 6 1 0 -2.197112 -0.675659 0.890039 7 1 0 -2.197197 -0.675758 -0.889931 8 1 0 -0.743803 -0.161874 -0.000037 9 6 0 -4.259781 1.561964 -0.000018 10 1 0 -4.634953 2.589652 0.000049 11 1 0 -4.635020 1.048201 -0.890044 12 1 0 -4.635040 1.048083 0.889928 13 6 0 -1.837774 2.418252 -1.483183 14 1 0 -0.743806 2.425396 -1.492000 15 1 0 -2.195704 1.908972 -2.382857 16 1 0 -2.198607 3.451009 -1.493785 17 15 0 -2.443272 1.561951 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094030 0.000000 3 H 1.094027 1.779975 0.000000 4 H 1.094025 1.779973 1.779979 0.000000 5 C 2.966344 3.170717 3.915811 3.170817 0.000000 6 H 3.170692 3.475921 4.171012 2.985760 1.094026 7 H 3.915840 4.171055 4.765729 4.171082 1.094028 8 H 3.170776 2.985740 4.171021 3.476206 1.094029 9 C 2.966348 3.915848 3.170796 3.170673 2.966348 10 H 3.170684 4.171025 2.985724 3.475878 3.915808 11 H 3.915842 4.765774 4.171063 4.171007 3.170814 12 H 3.170805 4.171074 3.476206 2.985723 3.170750 13 C 2.966364 3.170880 3.170676 3.915835 2.966346 14 H 3.169943 2.985005 3.474747 4.170457 3.171587 15 H 3.915832 4.170767 4.171353 4.765719 3.169902 16 H 3.171608 3.477442 2.986567 4.171660 3.915826 17 P 1.816513 2.420733 2.420681 2.420694 1.816505 6 7 8 9 10 6 H 0.000000 7 H 1.779970 0.000000 8 H 1.779977 1.779984 0.000000 9 C 3.170767 3.170741 3.915829 0.000000 10 H 4.171020 4.171045 4.765705 1.094027 0.000000 11 H 3.476174 2.985803 4.171087 1.094030 1.779982 12 H 2.985763 3.476004 4.171062 1.094028 1.779977 13 C 3.915814 3.170810 3.170732 2.966332 3.170736 14 H 4.171661 3.477354 2.986623 3.915815 4.170637 15 H 4.170392 2.984906 3.474802 3.171553 3.477284 16 H 4.765712 4.170713 4.171410 3.169900 2.984838 17 P 2.420674 2.420717 2.420696 1.816509 2.420668 11 12 13 14 15 11 H 0.000000 12 H 1.779972 0.000000 13 C 3.170716 3.915829 0.000000 14 H 4.171399 4.765740 1.094027 0.000000 15 H 2.986584 4.171644 1.094026 1.779979 0.000000 16 H 3.474780 4.170413 1.094029 1.779981 1.779981 17 P 2.420718 2.420719 1.816510 2.420700 2.420685 16 17 16 H 0.000000 17 P 2.420701 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 1.414358 0.950724 -0.628841 2 1 0 1.891816 0.412357 -1.452913 3 1 0 1.078911 1.927020 -0.991079 4 1 0 2.148782 1.101972 0.167799 5 6 0 0.574368 -1.616746 0.596603 6 1 0 1.303429 -1.482396 1.401160 7 1 0 -0.270534 -2.197805 0.977929 8 1 0 1.046165 -2.171894 -0.219558 9 6 0 -0.780074 0.907496 1.366610 10 1 0 -1.129748 1.883592 1.017525 11 1 0 -1.633922 0.342998 1.752856 12 1 0 -0.059963 1.058293 2.176300 13 6 0 -1.208656 -0.241476 -1.334372 14 1 0 -0.747985 -0.786066 -2.163889 15 1 0 -2.064426 -0.815060 -0.966197 16 1 0 -1.562539 0.727058 -1.699896 17 15 0 0.000003 -0.000004 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3067034 3.3066819 3.3066617 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 262.5764457121 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= 0.678848 0.161892 0.396533 0.596421 Ang= 94.49 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) = -500.826998174 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 0.000343947 0.000475855 0.000815561 2 1 -0.000446779 -0.000151013 -0.000262015 3 1 0.000009779 -0.000461943 -0.000249441 4 1 0.000010489 0.000008988 -0.000532447 5 6 0.000337397 -0.000942407 0.000000449 6 1 0.000008624 0.000450865 -0.000276040 7 1 0.000008712 0.000459168 0.000278949 8 1 -0.000445255 0.000297227 -0.000002495 9 6 -0.000990778 0.000003033 0.000009459 10 1 0.000430383 -0.000320103 -0.000000694 11 1 0.000425186 0.000160764 0.000277274 12 1 0.000434226 0.000163229 -0.000274665 13 6 0.000327313 0.000470593 -0.000812132 14 1 -0.000442169 -0.000154932 0.000256111 15 1 0.000004051 0.000017290 0.000529801 16 1 0.000009419 -0.000467038 0.000261217 17 15 -0.000024546 -0.000009576 -0.000018894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990778 RMS 0.000380983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452135 RMS 0.000243595 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -3.99D-04 DEPred=-3.34D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.10D-02 DXNew= 8.4853D-01 2.1302D-01 Trust test= 1.19D+00 RLast= 7.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08312 Eigenvalues --- 0.08312 0.08312 0.08489 0.08489 0.08489 Eigenvalues --- 0.08489 0.08489 0.08489 0.08489 0.08489 Eigenvalues --- 0.11720 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 0.28805 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37478 0.64821 0.64821 0.64821 RFO step: Lambda=-8.25099234D-06 EMin= 4.60350752D-02 Quartic linear search produced a step of 0.16062. Iteration 1 RMS(Cart)= 0.00173961 RMS(Int)= 0.00000857 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000827 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06742 -0.00045 -0.00065 -0.00069 -0.00134 2.06608 R2 2.06741 -0.00044 -0.00065 -0.00065 -0.00130 2.06611 R3 2.06741 -0.00044 -0.00065 -0.00067 -0.00132 2.06609 R4 3.43271 -0.00027 0.00256 -0.00211 0.00044 3.43316 R5 2.06741 -0.00044 -0.00065 -0.00066 -0.00131 2.06610 R6 2.06741 -0.00045 -0.00065 -0.00069 -0.00134 2.06608 R7 2.06742 -0.00045 -0.00065 -0.00068 -0.00132 2.06609 R8 3.43270 -0.00028 0.00256 -0.00213 0.00044 3.43313 R9 2.06741 -0.00045 -0.00065 -0.00068 -0.00133 2.06608 R10 2.06742 -0.00044 -0.00065 -0.00067 -0.00132 2.06610 R11 2.06741 -0.00045 -0.00065 -0.00068 -0.00133 2.06608 R12 3.43270 -0.00030 0.00256 -0.00216 0.00040 3.43310 R13 2.06741 -0.00044 -0.00065 -0.00066 -0.00131 2.06610 R14 2.06741 -0.00045 -0.00065 -0.00067 -0.00132 2.06609 R15 2.06742 -0.00045 -0.00065 -0.00067 -0.00132 2.06609 R16 3.43271 -0.00029 0.00255 -0.00214 0.00042 3.43313 A1 1.90028 0.00030 0.00207 0.00031 0.00236 1.90263 A2 1.90028 0.00030 0.00206 0.00032 0.00236 1.90264 A3 1.92091 -0.00030 -0.00199 -0.00035 -0.00236 1.91855 A4 1.90029 0.00030 0.00206 0.00029 0.00233 1.90262 A5 1.92085 -0.00028 -0.00200 -0.00021 -0.00223 1.91862 A6 1.92087 -0.00030 -0.00199 -0.00032 -0.00233 1.91853 A7 1.90027 0.00030 0.00206 0.00030 0.00235 1.90262 A8 1.90028 0.00030 0.00206 0.00030 0.00235 1.90263 A9 1.92085 -0.00029 -0.00200 -0.00025 -0.00226 1.91859 A10 1.90029 0.00030 0.00206 0.00031 0.00235 1.90264 A11 1.92090 -0.00030 -0.00199 -0.00031 -0.00232 1.91858 A12 1.92087 -0.00030 -0.00200 -0.00033 -0.00234 1.91853 A13 1.90029 0.00030 0.00206 0.00030 0.00235 1.90264 A14 1.90028 0.00031 0.00206 0.00034 0.00238 1.90267 A15 1.92084 -0.00030 -0.00199 -0.00032 -0.00233 1.91851 A16 1.90027 0.00030 0.00206 0.00034 0.00239 1.90265 A17 1.92090 -0.00029 -0.00200 -0.00029 -0.00230 1.91860 A18 1.92090 -0.00030 -0.00200 -0.00035 -0.00236 1.91854 A19 1.90029 0.00030 0.00206 0.00031 0.00235 1.90264 A20 1.90029 0.00031 0.00207 0.00033 0.00238 1.90266 A21 1.92087 -0.00030 -0.00200 -0.00036 -0.00237 1.91851 A22 1.90029 0.00030 0.00206 0.00031 0.00235 1.90264 A23 1.92086 -0.00029 -0.00199 -0.00024 -0.00224 1.91861 A24 1.92087 -0.00030 -0.00200 -0.00033 -0.00234 1.91853 A25 1.91063 0.00000 0.00000 -0.00003 -0.00004 1.91059 A26 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A27 1.91065 0.00000 0.00001 -0.00004 -0.00004 1.91061 A28 1.91064 0.00000 0.00000 0.00005 0.00005 1.91069 A29 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A30 1.91062 0.00000 0.00000 0.00002 0.00003 1.91064 D1 1.04706 0.00000 0.00001 -0.00003 -0.00003 1.04703 D2 3.14145 0.00000 0.00001 0.00001 0.00001 3.14146 D3 -1.04735 0.00000 0.00001 0.00000 0.00001 -1.04734 D4 3.14145 0.00000 0.00001 -0.00001 0.00000 3.14145 D5 -1.04734 0.00000 0.00001 0.00003 0.00003 -1.04730 D6 1.04705 0.00000 0.00001 0.00002 0.00003 1.04708 D7 -1.04735 0.00000 0.00001 0.00000 0.00001 -1.04734 D8 1.04705 0.00000 0.00001 0.00004 0.00004 1.04709 D9 3.14143 0.00000 0.00001 0.00004 0.00005 3.14148 D10 1.04713 0.00000 0.00000 0.00003 0.00003 1.04715 D11 -1.04727 0.00000 0.00000 0.00003 0.00003 -1.04724 D12 3.14154 0.00000 0.00000 -0.00004 -0.00004 3.14150 D13 3.14151 0.00000 0.00000 0.00005 0.00005 3.14156 D14 1.04712 0.00000 0.00000 0.00005 0.00005 1.04716 D15 -1.04727 0.00000 0.00000 -0.00002 -0.00002 -1.04729 D16 -1.04725 0.00000 0.00000 0.00002 0.00002 -1.04723 D17 3.14154 0.00000 0.00000 0.00002 0.00002 3.14156 D18 1.04716 0.00000 0.00000 -0.00005 -0.00004 1.04711 D19 1.04713 0.00000 0.00000 0.00002 0.00002 1.04715 D20 3.14152 0.00000 -0.00001 0.00001 0.00000 3.14152 D21 -1.04727 0.00000 -0.00001 0.00007 0.00006 -1.04721 D22 3.14152 0.00000 0.00000 0.00001 0.00001 3.14153 D23 -1.04727 0.00000 -0.00001 0.00000 -0.00001 -1.04728 D24 1.04712 0.00000 -0.00001 0.00006 0.00005 1.04716 D25 -1.04726 0.00000 0.00000 0.00003 0.00003 -1.04723 D26 1.04714 0.00000 0.00000 0.00001 0.00001 1.04714 D27 3.14153 0.00000 -0.00001 0.00007 0.00006 3.14159 D28 1.04547 0.00000 0.00001 0.00003 0.00004 1.04551 D29 -1.04893 0.00001 0.00001 0.00009 0.00010 -1.04883 D30 3.13986 0.00000 0.00001 0.00000 0.00002 3.13988 D31 3.13986 0.00000 0.00001 0.00003 0.00004 3.13991 D32 1.04546 0.00001 0.00001 0.00010 0.00011 1.04557 D33 -1.04893 0.00000 0.00002 0.00001 0.00002 -1.04891 D34 -1.04893 0.00000 0.00001 0.00006 0.00007 -1.04887 D35 3.13985 0.00001 0.00001 0.00012 0.00013 3.13998 D36 1.04546 0.00000 0.00001 0.00003 0.00005 1.04551 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.004554 0.001800 NO RMS Displacement 0.001741 0.001200 NO Predicted change in Energy=-1.128063D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.837727 2.418365 1.483328 2 1 0 -0.744441 2.422558 1.490896 3 1 0 -2.197938 3.450634 1.490815 4 1 0 -2.198191 1.908824 2.380991 5 6 0 -1.837683 -0.150884 0.000030 6 1 0 -2.197959 -0.673481 0.890237 7 1 0 -2.198028 -0.673563 -0.890086 8 1 0 -0.744388 -0.159485 -0.000007 9 6 0 -4.260039 1.561975 -0.000022 10 1 0 -4.632559 2.589878 0.000013 11 1 0 -4.632697 1.048092 -0.890207 12 1 0 -4.632630 1.048028 0.890139 13 6 0 -1.837709 2.418350 -1.483370 14 1 0 -0.744412 2.424146 -1.489939 15 1 0 -2.196602 1.907793 -2.381084 16 1 0 -2.199456 3.450065 -1.491705 17 15 0 -2.443318 1.561930 -0.000030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093321 0.000000 3 H 1.093338 1.780335 0.000000 4 H 1.093328 1.780333 1.780335 0.000000 5 C 2.966684 3.168669 3.914480 3.168807 0.000000 6 H 3.168759 3.472602 4.167616 2.981718 1.093332 7 H 3.914452 4.167488 4.762110 4.167573 1.093320 8 H 3.168751 2.981567 4.167531 3.472837 1.093328 9 C 2.966703 3.914444 3.168895 3.168714 2.966765 10 H 3.168710 4.167516 2.981740 3.472613 3.914474 11 H 3.914483 4.762074 4.167677 4.167543 3.168938 12 H 3.168782 4.167525 3.472904 2.981628 3.168819 13 C 2.966698 3.168834 3.168778 3.914441 2.966722 14 H 3.167916 2.980836 3.471500 4.166910 3.169547 15 H 3.914481 4.167252 4.167969 4.762076 3.168072 16 H 3.169555 3.474011 2.982521 4.168118 3.914459 17 P 1.816748 2.418621 2.418685 2.418612 1.816735 6 7 8 9 10 6 H 0.000000 7 H 1.780323 0.000000 8 H 1.780336 1.780333 0.000000 9 C 3.168911 3.168869 3.914489 0.000000 10 H 4.167648 4.167645 4.762023 1.093324 0.000000 11 H 3.473002 2.981897 4.167690 1.093334 1.780336 12 H 2.981815 3.472803 4.167598 1.093322 1.780345 13 C 3.914487 3.168871 3.168745 2.966712 3.168759 14 H 4.168133 3.473993 2.982456 3.914438 4.167146 15 H 4.167076 2.981020 3.471612 3.169672 3.474010 16 H 4.762067 4.167285 4.167881 3.167966 2.980794 17 P 2.418644 2.418635 2.418601 1.816721 2.418564 11 12 13 14 15 11 H 0.000000 12 H 1.780346 0.000000 13 C 3.168818 3.914449 0.000000 14 H 4.167969 4.762007 1.093331 0.000000 15 H 2.982677 4.168253 1.093327 1.780341 0.000000 16 H 3.471591 4.166930 1.093328 1.780355 1.780339 17 P 2.418641 2.418591 1.816732 2.418580 2.418659 16 17 16 H 0.000000 17 P 2.418599 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 0.271223 0.746335 -1.633978 2 1 0 1.115005 0.259637 -2.130473 3 1 0 -0.622951 0.626292 -2.251576 4 1 0 0.488530 1.812320 -1.525257 5 6 0 1.492463 0.206195 1.015180 6 1 0 1.716138 1.269420 1.137239 7 1 0 1.337300 -0.240581 2.000910 8 1 0 2.342285 -0.283382 0.531979 9 6 0 -1.403646 0.817463 0.813691 10 1 0 -2.306305 0.697858 0.208499 11 1 0 -1.573598 0.373710 1.798362 12 1 0 -1.194670 1.883773 0.934791 13 6 0 -0.360034 -1.769998 -0.194924 14 1 0 0.479788 -2.269140 -0.685770 15 1 0 -0.522944 -2.227261 0.784738 16 1 0 -1.258432 -1.902616 -0.803743 17 15 0 -0.000012 0.000000 0.000032 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3079298 3.3078622 3.3078274 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 262.6399685442 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= 0.816083 0.385838 -0.098104 -0.418944 Ang= 70.61 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) = -500.827009803 A.U. after 7 cycles NFock= 7 Conv=0.14D-08 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047836 -0.000049335 -0.000088453 2 1 -0.000021895 -0.000002287 -0.000004717 3 1 0.000008719 -0.000033607 -0.000010781 4 1 0.000008985 0.000008234 -0.000021822 5 6 -0.000032623 0.000091589 0.000004387 6 1 0.000007219 0.000022344 -0.000019473 7 1 0.000004872 0.000016403 0.000015342 8 1 -0.000024757 0.000002673 -0.000001971 9 6 0.000099843 -0.000006992 -0.000011202 10 1 0.000009294 -0.000020702 0.000001969 11 1 0.000014292 0.000011820 0.000023830 12 1 0.000011651 0.000011843 -0.000017688 13 6 -0.000029608 -0.000051389 0.000080620 14 1 -0.000029678 -0.000003540 -0.000000632 15 1 0.000003199 0.000011515 0.000026132 16 1 0.000010974 -0.000023005 0.000002335 17 15 0.000007351 0.000014436 0.000022126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099843 RMS 0.000031888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156332 RMS 0.000033145 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.16D-05 DEPred=-1.13D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-02 DXNew= 8.4853D-01 3.7107D-02 Trust test= 1.03D+00 RLast= 1.24D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04603 0.04604 0.04604 0.04604 0.08312 Eigenvalues --- 0.08312 0.08313 0.08506 0.08507 0.08507 Eigenvalues --- 0.08507 0.08507 0.08507 0.08507 0.08507 Eigenvalues --- 0.12019 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 0.26471 Eigenvalues --- 0.36402 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.64821 0.64821 0.64825 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.77197595D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01884 -0.01884 Iteration 1 RMS(Cart)= 0.00024736 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06608 -0.00002 -0.00003 -0.00003 -0.00006 2.06602 R2 2.06611 -0.00003 -0.00002 -0.00007 -0.00009 2.06602 R3 2.06609 -0.00002 -0.00002 -0.00004 -0.00007 2.06603 R4 3.43316 -0.00016 0.00001 -0.00061 -0.00060 3.43255 R5 2.06610 -0.00003 -0.00002 -0.00005 -0.00008 2.06602 R6 2.06608 -0.00002 -0.00003 -0.00003 -0.00006 2.06602 R7 2.06609 -0.00002 -0.00002 -0.00004 -0.00007 2.06602 R8 3.43313 -0.00014 0.00001 -0.00059 -0.00058 3.43255 R9 2.06608 -0.00002 -0.00003 -0.00004 -0.00006 2.06602 R10 2.06610 -0.00003 -0.00002 -0.00005 -0.00008 2.06602 R11 2.06608 -0.00002 -0.00003 -0.00004 -0.00006 2.06601 R12 3.43310 -0.00014 0.00001 -0.00058 -0.00057 3.43253 R13 2.06610 -0.00003 -0.00002 -0.00005 -0.00008 2.06602 R14 2.06609 -0.00003 -0.00002 -0.00005 -0.00008 2.06601 R15 2.06609 -0.00003 -0.00002 -0.00004 -0.00007 2.06602 R16 3.43313 -0.00013 0.00001 -0.00058 -0.00057 3.43255 A1 1.90263 0.00001 0.00004 -0.00007 -0.00003 1.90261 A2 1.90264 0.00000 0.00004 -0.00009 -0.00004 1.90260 A3 1.91855 0.00000 -0.00004 0.00008 0.00003 1.91858 A4 1.90262 0.00001 0.00004 -0.00005 -0.00001 1.90262 A5 1.91862 -0.00001 -0.00004 0.00002 -0.00002 1.91859 A6 1.91853 0.00000 -0.00004 0.00011 0.00007 1.91860 A7 1.90262 0.00001 0.00004 -0.00005 -0.00001 1.90262 A8 1.90263 0.00001 0.00004 -0.00007 -0.00003 1.90260 A9 1.91859 -0.00001 -0.00004 0.00004 -0.00001 1.91858 A10 1.90264 0.00000 0.00004 -0.00009 -0.00004 1.90260 A11 1.91858 -0.00001 -0.00004 0.00006 0.00002 1.91860 A12 1.91853 0.00000 -0.00004 0.00011 0.00006 1.91860 A13 1.90264 0.00000 0.00004 -0.00008 -0.00003 1.90260 A14 1.90267 0.00000 0.00004 -0.00010 -0.00006 1.90261 A15 1.91851 0.00000 -0.00004 0.00011 0.00006 1.91857 A16 1.90265 0.00000 0.00004 -0.00009 -0.00004 1.90261 A17 1.91860 -0.00001 -0.00004 0.00007 0.00003 1.91863 A18 1.91854 0.00000 -0.00004 0.00008 0.00003 1.91858 A19 1.90264 0.00000 0.00004 -0.00009 -0.00004 1.90260 A20 1.90266 0.00000 0.00004 -0.00010 -0.00006 1.90261 A21 1.91851 0.00000 -0.00004 0.00011 0.00006 1.91857 A22 1.90264 0.00000 0.00004 -0.00009 -0.00005 1.90260 A23 1.91861 -0.00001 -0.00004 0.00006 0.00002 1.91863 A24 1.91853 0.00000 -0.00004 0.00011 0.00007 1.91860 A25 1.91059 0.00000 0.00000 0.00001 0.00001 1.91060 A26 1.91062 0.00000 0.00000 0.00002 0.00002 1.91064 A27 1.91061 0.00000 0.00000 0.00002 0.00002 1.91063 A28 1.91069 0.00000 0.00000 -0.00003 -0.00002 1.91067 A29 1.91064 0.00000 0.00000 -0.00002 -0.00002 1.91063 A30 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 D1 1.04703 0.00000 0.00000 0.00002 0.00002 1.04705 D2 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D3 -1.04734 0.00000 0.00000 0.00002 0.00002 -1.04731 D4 3.14145 0.00000 0.00000 -0.00001 -0.00001 3.14144 D5 -1.04730 0.00000 0.00000 -0.00003 -0.00003 -1.04733 D6 1.04708 0.00000 0.00000 -0.00001 -0.00001 1.04708 D7 -1.04734 0.00000 0.00000 0.00001 0.00001 -1.04734 D8 1.04709 0.00000 0.00000 -0.00001 -0.00001 1.04708 D9 3.14148 0.00000 0.00000 0.00001 0.00001 3.14149 D10 1.04715 0.00000 0.00000 -0.00002 -0.00002 1.04714 D11 -1.04724 0.00000 0.00000 -0.00003 -0.00003 -1.04727 D12 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D13 3.14156 0.00000 0.00000 -0.00002 -0.00002 3.14154 D14 1.04716 0.00000 0.00000 -0.00003 -0.00003 1.04714 D15 -1.04729 0.00000 0.00000 0.00000 0.00000 -1.04728 D16 -1.04723 0.00000 0.00000 -0.00002 -0.00002 -1.04725 D17 3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14153 D18 1.04711 0.00000 0.00000 0.00000 0.00000 1.04711 D19 1.04715 0.00000 0.00000 0.00001 0.00001 1.04715 D20 3.14152 0.00000 0.00000 0.00001 0.00001 3.14153 D21 -1.04721 0.00000 0.00000 -0.00003 -0.00003 -1.04724 D22 3.14153 0.00000 0.00000 0.00002 0.00002 3.14155 D23 -1.04728 0.00000 0.00000 0.00003 0.00003 -1.04726 D24 1.04716 0.00000 0.00000 -0.00001 -0.00001 1.04715 D25 -1.04723 0.00000 0.00000 0.00001 0.00001 -1.04722 D26 1.04714 0.00000 0.00000 0.00002 0.00002 1.04716 D27 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D28 1.04551 0.00000 0.00000 0.00005 0.00005 1.04555 D29 -1.04883 0.00000 0.00000 0.00004 0.00004 -1.04879 D30 3.13988 0.00000 0.00000 0.00008 0.00008 3.13996 D31 3.13991 0.00000 0.00000 0.00004 0.00004 3.13995 D32 1.04557 0.00000 0.00000 0.00003 0.00003 1.04560 D33 -1.04891 0.00000 0.00000 0.00008 0.00008 -1.04883 D34 -1.04887 0.00000 0.00000 0.00003 0.00004 -1.04883 D35 3.13998 0.00000 0.00000 0.00002 0.00003 3.14001 D36 1.04551 0.00000 0.00000 0.00007 0.00007 1.04558 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000612 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-1.766382D-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 = -0.0002 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8167 -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) 109.0129 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0133 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9248 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0124 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9287 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9238 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0122 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0128 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9268 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0134 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9268 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9239 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.013 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0147 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9223 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.014 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9275 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9244 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0134 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0146 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9223 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0134 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9284 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9239 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4689 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4706 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4698 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4745 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4717 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4718 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 59.9904 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 179.9927 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.0079 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 179.9916 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -60.0061 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 59.9934 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -60.0084 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 59.9939 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 179.9933 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9973 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0025 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 179.9945 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9979 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 59.998 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.005 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.002 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 179.9981 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 59.9951 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9972 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 179.996 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.001 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 179.9963 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0049 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9981 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.002 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 59.9968 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9998 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 59.9032 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0934 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 179.9019 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 179.9033 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 59.9067 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.098 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -60.0956 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 179.9078 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 59.9031 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.837727 2.418365 1.483328 2 1 0 -0.744441 2.422558 1.490896 3 1 0 -2.197938 3.450634 1.490815 4 1 0 -2.198191 1.908824 2.380991 5 6 0 -1.837683 -0.150884 0.000030 6 1 0 -2.197959 -0.673481 0.890237 7 1 0 -2.198028 -0.673563 -0.890086 8 1 0 -0.744388 -0.159485 -0.000007 9 6 0 -4.260039 1.561975 -0.000022 10 1 0 -4.632559 2.589878 0.000013 11 1 0 -4.632697 1.048092 -0.890207 12 1 0 -4.632630 1.048028 0.890139 13 6 0 -1.837709 2.418350 -1.483370 14 1 0 -0.744412 2.424146 -1.489939 15 1 0 -2.196602 1.907793 -2.381084 16 1 0 -2.199456 3.450065 -1.491705 17 15 0 -2.443318 1.561930 -0.000030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093321 0.000000 3 H 1.093338 1.780335 0.000000 4 H 1.093328 1.780333 1.780335 0.000000 5 C 2.966684 3.168669 3.914480 3.168807 0.000000 6 H 3.168759 3.472602 4.167616 2.981718 1.093332 7 H 3.914452 4.167488 4.762110 4.167573 1.093320 8 H 3.168751 2.981567 4.167531 3.472837 1.093328 9 C 2.966703 3.914444 3.168895 3.168714 2.966765 10 H 3.168710 4.167516 2.981740 3.472613 3.914474 11 H 3.914483 4.762074 4.167677 4.167543 3.168938 12 H 3.168782 4.167525 3.472904 2.981628 3.168819 13 C 2.966698 3.168834 3.168778 3.914441 2.966722 14 H 3.167916 2.980836 3.471500 4.166910 3.169547 15 H 3.914481 4.167252 4.167969 4.762076 3.168072 16 H 3.169555 3.474011 2.982521 4.168118 3.914459 17 P 1.816748 2.418621 2.418685 2.418612 1.816735 6 7 8 9 10 6 H 0.000000 7 H 1.780323 0.000000 8 H 1.780336 1.780333 0.000000 9 C 3.168911 3.168869 3.914489 0.000000 10 H 4.167648 4.167645 4.762023 1.093324 0.000000 11 H 3.473002 2.981897 4.167690 1.093334 1.780336 12 H 2.981815 3.472803 4.167598 1.093322 1.780345 13 C 3.914487 3.168871 3.168745 2.966712 3.168759 14 H 4.168133 3.473993 2.982456 3.914438 4.167146 15 H 4.167076 2.981020 3.471612 3.169672 3.474010 16 H 4.762067 4.167285 4.167881 3.167966 2.980794 17 P 2.418644 2.418635 2.418601 1.816721 2.418564 11 12 13 14 15 11 H 0.000000 12 H 1.780346 0.000000 13 C 3.168818 3.914449 0.000000 14 H 4.167969 4.762007 1.093331 0.000000 15 H 2.982677 4.168253 1.093327 1.780341 0.000000 16 H 3.471591 4.166930 1.093328 1.780355 1.780339 17 P 2.418641 2.418591 1.816732 2.418580 2.418659 16 17 16 H 0.000000 17 P 2.418599 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 0.271223 0.746335 -1.633978 2 1 0 1.115005 0.259637 -2.130473 3 1 0 -0.622951 0.626292 -2.251576 4 1 0 0.488530 1.812320 -1.525257 5 6 0 1.492463 0.206195 1.015180 6 1 0 1.716138 1.269420 1.137239 7 1 0 1.337300 -0.240581 2.000910 8 1 0 2.342285 -0.283382 0.531979 9 6 0 -1.403646 0.817463 0.813691 10 1 0 -2.306305 0.697858 0.208499 11 1 0 -1.573598 0.373710 1.798362 12 1 0 -1.194670 1.883773 0.934791 13 6 0 -0.360034 -1.769998 -0.194924 14 1 0 0.479788 -2.269140 -0.685770 15 1 0 -0.522944 -2.227261 0.784738 16 1 0 -1.258432 -1.902616 -0.803743 17 15 0 -0.000012 0.000000 0.000032 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3079298 3.3078622 3.3078274 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.34289 -10.37615 -10.37615 -10.37615 -10.37614 Alpha occ. eigenvalues -- -6.80828 -4.96983 -4.96983 -4.96983 -0.99264 Alpha occ. eigenvalues -- -0.89081 -0.89081 -0.89080 -0.73299 -0.63370 Alpha occ. eigenvalues -- -0.63369 -0.63369 -0.60224 -0.60223 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57875 -0.53925 -0.53925 -0.53925 Alpha virt. eigenvalues -- -0.11011 -0.11010 -0.11010 -0.10152 -0.05122 Alpha virt. eigenvalues -- -0.04126 -0.04126 -0.03823 -0.03823 -0.03822 Alpha virt. eigenvalues -- 0.00634 0.00634 0.00634 0.02555 0.02556 Alpha virt. eigenvalues -- 0.02556 0.19719 0.19720 0.19720 0.24757 Alpha virt. eigenvalues -- 0.24757 0.29676 0.43576 0.43577 0.43578 Alpha virt. eigenvalues -- 0.46739 0.46740 0.46741 0.47395 0.56971 Alpha virt. eigenvalues -- 0.56972 0.57679 0.57680 0.57681 0.68546 Alpha virt. eigenvalues -- 0.68546 0.68546 0.69739 0.69740 0.69740 Alpha virt. eigenvalues -- 0.71106 0.71601 0.71602 0.71602 0.74104 Alpha virt. eigenvalues -- 0.74104 0.81601 0.81602 0.81602 1.09557 Alpha virt. eigenvalues -- 1.09559 1.09562 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23849 1.30716 1.30716 1.50564 1.50568 Alpha virt. eigenvalues -- 1.50570 1.75088 1.85230 1.85231 1.85231 Alpha virt. eigenvalues -- 1.85329 1.87422 1.87422 1.88001 1.88001 Alpha virt. eigenvalues -- 1.88002 1.93266 1.93266 1.93266 1.96513 Alpha virt. eigenvalues -- 1.96514 1.96515 2.14679 2.14679 2.14680 Alpha virt. eigenvalues -- 2.19095 2.19095 2.19096 2.19398 2.19399 Alpha virt. eigenvalues -- 2.41953 2.47497 2.47498 2.47499 2.61130 Alpha virt. eigenvalues -- 2.61130 2.65360 2.65360 2.65360 2.67376 Alpha virt. eigenvalues -- 2.67377 2.67378 2.95812 3.00643 3.00643 Alpha virt. eigenvalues -- 3.00644 3.22452 3.22453 3.22453 3.24322 Alpha virt. eigenvalues -- 3.24323 3.25153 3.25154 3.25154 3.34964 Alpha virt. eigenvalues -- 4.26247 4.27334 4.27334 4.27335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135734 0.377509 0.377510 0.377509 -0.032230 -0.001791 2 H 0.377509 0.484078 -0.016366 -0.016366 -0.001792 -0.000137 3 H 0.377510 -0.016366 0.484075 -0.016366 0.001666 0.000006 4 H 0.377509 -0.016366 -0.016366 0.484081 -0.001792 0.000785 5 C -0.032230 -0.001792 0.001666 -0.001792 5.135740 0.377508 6 H -0.001791 -0.000137 0.000006 0.000785 0.377508 0.484072 7 H 0.001666 0.000006 -0.000029 0.000006 0.377511 -0.016366 8 H -0.001792 0.000785 0.000006 -0.000137 0.377508 -0.016366 9 C -0.032229 0.001666 -0.001791 -0.001792 -0.032225 -0.001792 10 H -0.001792 0.000006 0.000784 -0.000137 0.001666 0.000006 11 H 0.001666 -0.000029 0.000006 0.000006 -0.001791 -0.000137 12 H -0.001792 0.000006 -0.000137 0.000785 -0.001791 0.000784 13 C -0.032229 -0.001793 -0.001790 0.001666 -0.032228 0.001666 14 H -0.001797 0.000786 -0.000138 0.000006 -0.001787 0.000005 15 H 0.001666 0.000006 0.000006 -0.000029 -0.001796 0.000006 16 H -0.001787 -0.000137 0.000783 0.000005 0.001666 -0.000029 17 P 0.345196 -0.021433 -0.021434 -0.021435 0.345199 -0.021434 7 8 9 10 11 12 1 C 0.001666 -0.001792 -0.032229 -0.001792 0.001666 -0.001792 2 H 0.000006 0.000785 0.001666 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001791 0.000784 0.000006 -0.000137 4 H 0.000006 -0.000137 -0.001792 -0.000137 0.000006 0.000785 5 C 0.377511 0.377508 -0.032225 0.001666 -0.001791 -0.001791 6 H -0.016366 -0.016366 -0.001792 0.000006 -0.000137 0.000784 7 H 0.484069 -0.016365 -0.001791 0.000006 0.000784 -0.000137 8 H -0.016365 0.484074 0.001666 -0.000029 0.000006 0.000006 9 C -0.001791 0.001666 5.135731 0.377508 0.377511 0.377510 10 H 0.000006 -0.000029 0.377508 0.484074 -0.016365 -0.016365 11 H 0.000784 0.000006 0.377511 -0.016365 0.484066 -0.016364 12 H -0.000137 0.000006 0.377510 -0.016365 -0.016364 0.484070 13 C -0.001793 -0.001791 -0.032229 -0.001794 -0.001790 0.001666 14 H -0.000137 0.000783 0.001666 0.000006 0.000006 -0.000029 15 H 0.000786 -0.000138 -0.001786 -0.000137 0.000783 0.000005 16 H 0.000006 0.000006 -0.001797 0.000786 -0.000138 0.000006 17 P -0.021434 -0.021435 0.345198 -0.021434 -0.021436 -0.021436 13 14 15 16 17 1 C -0.032229 -0.001797 0.001666 -0.001787 0.345196 2 H -0.001793 0.000786 0.000006 -0.000137 -0.021433 3 H -0.001790 -0.000138 0.000006 0.000783 -0.021434 4 H 0.001666 0.000006 -0.000029 0.000005 -0.021435 5 C -0.032228 -0.001787 -0.001796 0.001666 0.345199 6 H 0.001666 0.000005 0.000006 -0.000029 -0.021434 7 H -0.001793 -0.000137 0.000786 0.000006 -0.021434 8 H -0.001791 0.000783 -0.000138 0.000006 -0.021435 9 C -0.032229 0.001666 -0.001786 -0.001797 0.345198 10 H -0.001794 0.000006 -0.000137 0.000786 -0.021434 11 H -0.001790 0.000006 0.000783 -0.000138 -0.021436 12 H 0.001666 -0.000029 0.000005 0.000006 -0.021436 13 C 5.135736 0.377507 0.377511 0.377509 0.345199 14 H 0.377507 0.484078 -0.016365 -0.016364 -0.021435 15 H 0.377511 -0.016365 0.484067 -0.016365 -0.021434 16 H 0.377509 -0.016364 -0.016365 0.484074 -0.021435 17 P 0.345199 -0.021435 -0.021434 -0.021435 13.150879 Mulliken charges: 1 1 C -0.511017 2 H 0.193208 3 H 0.193211 4 H 0.193207 5 C -0.511032 6 H 0.193215 7 H 0.193214 8 H 0.193215 9 C -0.511025 10 H 0.193212 11 H 0.193218 12 H 0.193214 13 C -0.511024 14 H 0.193210 15 H 0.193215 16 H 0.193212 17 P 0.725545 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068609 5 C 0.068612 9 C 0.068619 13 C 0.068614 17 P 0.725545 Electronic spatial extent (au): = 603.2800 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= -31.2629 YY= -31.2633 ZZ= -31.2632 XY= 0.0001 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0003 YY= -0.0002 ZZ= -0.0001 XY= 0.0001 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2257 YYY= -1.9688 ZZZ= -1.1976 XYY= -0.7972 XXY= 0.8165 XXZ= 1.6003 XZZ= 0.5714 YZZ= 1.1524 YYZ= -0.4013 XYZ= -0.4633 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -237.0896 YYYY= -232.9110 ZZZZ= -237.6554 XXXY= -3.6039 XXXZ= 2.6936 YYYX= 3.3151 YYYZ= 2.0876 ZZZX= -0.9195 ZZZY= -6.3250 XXYY= -81.7158 XXZZ= -76.9625 YYZZ= -81.1335 XXYZ= 4.2363 YYXZ= -1.7731 ZZXY= 0.2900 N-N= 2.626399685442D+02 E-N=-1.693495719003D+03 KE= 4.978518293787D+02 1\1\GINC-CX1-29-15-1\FOpt\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\20 -Nov-2014\0\\# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine\\PCH34 6-31g Optimisation\\1,1\C,-1.8377273226,2.4183652737,1. 4833282554\H,-0.744440588,2.4225584012,1.4908960826\H,-2.1979375177,3. 4506343807,1.4908153298\H,-2.1981914141,1.9088237293,2.3809914788\C,-1 .8376825026,-0.1508838316,0.0000302389\H,-2.1979585668,-0.6734808563,0 .890237404\H,-2.1980280266,-0.6735632518,-0.8900856396\H,-0.7443879835 ,-0.1594846453,-0.0000074355\C,-4.2600388791,1.5619745855,-0.000022196 9\H,-4.6325587684,2.5898779793,0.0000127246\H,-4.6326969757,1.04809158 73,-0.8902067953\H,-4.6326302843,1.048027598,0.8901390253\C,-1.8377086 468,2.4183499805,-1.4833695025\H,-0.7444122628,2.4241460641,-1.4899392 408\H,-2.1966020773,1.9077929726,-2.3810844177\H,-2.1994558605,3.45006 53318,-1.4917052876\P,-2.4433180834,1.561929961,-0.0000299417\\Version =ES64L-G09RevD.01\State=1-A\HF=-500.8270098\RMSD=1.448e-09\RMSF=3.189e -05\Dipole=-0.0000251,-0.0000261,-0.0000175\Quadrupole=0.0000091,0.000 076,-0.0000851,-0.0001557,0.0000729,-0.0000224\PG=C01 [X(C4H12P1)]\\@ THE LENGTH OF A MEETING IS PROPORTIONAL TO THE SQUARE OF THE PARTICIPANTS. Job cpu time: 0 days 0 hours 9 minutes 14.4 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 20 17:06:57 2014.