Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66201/Gau-11802.inp -scrdir=/home/scan-user-1/run/66201/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 11803. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 19-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2955675.cx1b/rwf ----------------------------------------- # opt b3lyp/6-31+g(d,p) geom=connectivity ----------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- [P(CH3)4] OPT ------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.58419 -0.25773 0. H 0.48581 -0.25791 0.0001 H -0.94069 0.75113 -0.0001 H -0.94102 -0.76202 0.87365 C -0.58419 -0.25773 -2.51481 H 0.48581 -0.25605 -2.51383 H -0.93927 -0.76326 -3.38846 H -0.94244 0.75051 -2.51579 C -2.63753 -0.98367 -1.2574 H -2.99421 -1.48786 -2.13117 H -2.99421 -1.48827 -0.38387 H -2.99419 0.02514 -1.25717 C -0.58422 -2.43562 -1.2574 H 0.48578 -2.43563 -1.25759 H -0.94074 -2.93997 -0.38366 H -0.94104 -2.94007 -2.13097 P -1.09753 -0.98369 -1.2574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4713 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -60.0111 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 179.9889 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 59.9889 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 59.9889 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.0111 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 179.9889 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 179.9889 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 59.9889 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -60.0111 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.8889 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 179.8889 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.1111 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.8889 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.1111 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 59.8889 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.1111 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 59.8889 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 179.8889 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 179.9866 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 59.9866 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0134 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0134 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 179.9866 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9866 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 59.9866 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.0134 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9866 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -60.0104 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 59.9897 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 179.9897 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 59.9897 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 179.9897 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0103 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 179.9897 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -60.0103 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.9897 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584192 -0.257732 0.000000 2 1 0 0.485808 -0.257915 0.000097 3 1 0 -0.940688 0.751134 -0.000098 4 1 0 -0.941025 -0.762018 0.873651 5 6 0 -0.584192 -0.257732 -2.514810 6 1 0 0.485806 -0.256051 -2.513832 7 1 0 -0.939267 -0.763259 -3.388460 8 1 0 -0.942443 0.750512 -2.515789 9 6 0 -2.637535 -0.983669 -1.257405 10 1 0 -2.994207 -1.487863 -2.131174 11 1 0 -2.994207 -1.488272 -0.383871 12 1 0 -2.994189 0.025141 -1.257169 13 6 0 -0.584219 -2.435620 -1.257405 14 1 0 0.485781 -2.435633 -1.257587 15 1 0 -0.940743 -2.939966 -0.383663 16 1 0 -0.941040 -2.940072 -2.130965 17 15 0 -1.097535 -0.983688 -1.257405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514810 2.733068 2.732888 3.444315 0.000000 6 H 2.732078 2.513930 3.060746 3.710376 1.070000 7 H 3.444314 3.710597 3.711386 4.262112 1.070000 8 H 2.733879 3.063741 2.515692 3.711611 1.070000 9 C 2.514809 3.444314 2.733067 2.732888 2.514809 10 H 3.444314 4.262112 3.711003 3.710982 2.732869 11 H 2.733086 3.711026 3.062542 2.514829 3.444314 12 H 2.732869 3.710959 2.514789 3.061943 2.733086 13 C 2.514809 2.732887 3.444314 2.733067 2.514809 14 H 2.733061 2.514802 3.711008 3.062506 2.732893 15 H 2.732893 3.061980 3.710976 2.514816 3.444314 16 H 3.444314 3.710969 4.262112 3.711016 2.733061 17 P 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 3.444313 2.733878 2.732078 0.000000 10 H 3.711372 2.515670 3.060717 1.070000 0.000000 11 H 4.262111 3.711600 3.710386 1.070000 1.747303 12 H 3.710611 3.063769 2.513951 1.070000 1.747303 13 C 2.733877 2.732077 3.444313 2.514810 2.733086 14 H 2.515697 3.060754 3.711390 3.444314 3.711030 15 H 3.711612 3.710372 4.262111 2.733061 3.062534 16 H 3.063731 2.513923 3.710593 2.732894 2.514837 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 2.732869 3.444314 0.000000 14 H 3.710955 4.262112 1.070000 0.000000 15 H 2.514782 3.710999 1.070000 1.747303 0.000000 16 H 3.061953 3.710987 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 -0.873700 -0.172788 -1.256341 2 1 0 -1.309750 -1.149906 -1.255907 3 1 0 -1.649584 0.564031 -1.255298 4 1 0 -0.268815 -0.052542 -2.130730 5 6 0 -0.870635 -0.172788 1.258467 6 1 0 -1.308388 -1.149144 1.258022 7 1 0 -0.263205 -0.054653 2.131377 8 1 0 -1.645235 0.565380 1.260390 9 6 0 0.627809 1.406220 -0.000765 10 1 0 1.234674 1.526357 0.872266 11 1 0 1.232918 1.526191 -0.875037 12 1 0 -0.147959 2.143162 -0.000056 13 6 0 1.116526 -1.060645 -0.001361 14 1 0 0.680321 -2.037694 -0.000647 15 1 0 1.721339 -0.940705 -0.875841 16 1 0 1.723686 -0.940477 0.871460 17 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684125 4.4684121 4.4684107 Standard basis: 6-31+G(d,p) (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 268 primitive gaussians, 159 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 300.4471193430 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.48D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=83195567. SCF Done: E(RB3LYP) = -500.627295927 A.U. after 8 cycles Convg = 0.6761D-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) (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 -- -77.27061 -10.35065 -10.35064 -10.35064 -10.35063 Alpha occ. eigenvalues -- -6.76885 -4.92814 -4.92814 -4.92814 -1.09800 Alpha occ. eigenvalues -- -0.93625 -0.93625 -0.93624 -0.73202 -0.68646 Alpha occ. eigenvalues -- -0.68646 -0.68645 -0.64014 -0.64014 -0.58861 Alpha occ. eigenvalues -- -0.58860 -0.58860 -0.55920 -0.55920 -0.55919 Alpha virt. eigenvalues -- -0.16092 -0.12092 -0.12092 -0.12092 -0.09648 Alpha virt. eigenvalues -- -0.09648 -0.09648 -0.07612 -0.07611 -0.07233 Alpha virt. eigenvalues -- -0.03871 -0.03870 -0.02761 -0.02761 -0.02761 Alpha virt. eigenvalues -- -0.02690 -0.02690 -0.02689 -0.01485 -0.01485 Alpha virt. eigenvalues -- -0.01485 0.01905 0.04089 0.04089 0.04090 Alpha virt. eigenvalues -- 0.06226 0.06226 0.06226 0.10574 0.10574 Alpha virt. eigenvalues -- 0.10574 0.18140 0.18141 0.18142 0.21923 Alpha virt. eigenvalues -- 0.24747 0.30292 0.30292 0.30293 0.38051 Alpha virt. eigenvalues -- 0.39807 0.39808 0.50388 0.50389 0.50389 Alpha virt. eigenvalues -- 0.52897 0.52897 0.59982 0.59983 0.59983 Alpha virt. eigenvalues -- 0.63292 0.63306 0.63306 0.63307 0.78035 Alpha virt. eigenvalues -- 0.78035 0.78035 0.82189 0.82190 0.82190 Alpha virt. eigenvalues -- 0.86265 0.86266 0.91997 0.91998 0.91998 Alpha virt. eigenvalues -- 0.97265 1.13688 1.13688 1.13688 1.18684 Alpha virt. eigenvalues -- 1.25173 1.25173 1.25177 1.26272 1.26272 Alpha virt. eigenvalues -- 1.26273 1.42307 1.42308 1.65269 1.65269 Alpha virt. eigenvalues -- 1.65269 1.83502 1.83502 1.83502 1.84163 Alpha virt. eigenvalues -- 1.91088 1.91088 1.91089 1.96671 1.96672 Alpha virt. eigenvalues -- 1.96672 1.96874 1.96874 2.07397 2.19539 Alpha virt. eigenvalues -- 2.19539 2.19540 2.22601 2.22601 2.22601 Alpha virt. eigenvalues -- 2.36940 2.36940 2.40246 2.40246 2.40247 Alpha virt. eigenvalues -- 2.51092 2.51093 2.51094 2.52571 2.68191 Alpha virt. eigenvalues -- 2.68191 2.70302 2.70303 2.70303 2.78821 Alpha virt. eigenvalues -- 2.78821 2.78822 3.06314 3.13312 3.13312 Alpha virt. eigenvalues -- 3.13312 3.25733 3.25733 3.25733 3.28444 Alpha virt. eigenvalues -- 3.28444 3.28445 3.36198 3.36198 3.48111 Alpha virt. eigenvalues -- 4.40844 4.40844 4.40846 4.41227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.532312 0.386582 0.386606 0.386623 -0.161178 -0.019651 2 H 0.386582 0.455495 -0.014426 -0.014418 -0.019743 0.001367 3 H 0.386606 -0.014426 0.455467 -0.014424 -0.019616 -0.000418 4 H 0.386623 -0.014418 -0.014424 0.455470 0.021358 0.000109 5 C -0.161178 -0.019743 -0.019616 0.021358 5.532321 0.386599 6 H -0.019651 0.001367 -0.000418 0.000109 0.386599 0.455480 7 H 0.021358 0.000109 0.000108 -0.000143 0.386621 -0.014419 8 H -0.019708 -0.000410 0.001360 0.000108 0.386588 -0.014425 9 C -0.161241 0.021355 -0.019700 -0.019661 -0.161240 0.021356 10 H 0.021360 -0.000143 0.000108 0.000108 -0.019618 0.000108 11 H -0.019699 0.000109 -0.000413 0.001363 0.021360 -0.000143 12 H -0.019663 0.000109 0.001364 -0.000414 -0.019744 0.000109 13 C -0.161144 -0.019662 0.021355 -0.019697 -0.161142 -0.019706 14 H -0.019699 0.001363 0.000109 -0.000413 -0.019618 0.001359 15 H -0.019668 -0.000414 0.000109 0.001364 0.021357 0.000108 16 H 0.021356 0.000109 -0.000143 0.000109 -0.019750 -0.000409 17 P 0.296938 -0.014759 -0.014836 -0.014843 0.296933 -0.014816 7 8 9 10 11 12 1 C 0.021358 -0.019708 -0.161241 0.021360 -0.019699 -0.019663 2 H 0.000109 -0.000410 0.021355 -0.000143 0.000109 0.000109 3 H 0.000108 0.001360 -0.019700 0.000108 -0.000413 0.001364 4 H -0.000143 0.000108 -0.019661 0.000108 0.001363 -0.000414 5 C 0.386621 0.386588 -0.161240 -0.019618 0.021360 -0.019744 6 H -0.014419 -0.014425 0.021356 0.000108 -0.000143 0.000109 7 H 0.455471 -0.014422 -0.019707 0.001360 0.000108 -0.000409 8 H -0.014422 0.455478 -0.019653 -0.000418 0.000109 0.001367 9 C -0.019707 -0.019653 5.532343 0.386609 0.386593 0.386605 10 H 0.001360 -0.000418 0.386609 0.455465 -0.014426 -0.014420 11 H 0.000108 0.000109 0.386593 -0.014426 0.455479 -0.014419 12 H -0.000409 0.001367 0.386605 -0.014420 -0.014419 0.455476 13 C -0.019654 0.021355 -0.161182 -0.019700 -0.019667 0.021363 14 H -0.000418 0.000108 0.021362 0.000108 0.000108 -0.000143 15 H 0.000109 -0.000143 -0.019708 -0.000413 0.001365 0.000109 16 H 0.001367 0.000109 -0.019674 0.001364 -0.000414 0.000109 17 P -0.014839 -0.014782 0.297047 -0.014851 -0.014797 -0.014781 13 14 15 16 17 1 C -0.161144 -0.019699 -0.019668 0.021356 0.296938 2 H -0.019662 0.001363 -0.000414 0.000109 -0.014759 3 H 0.021355 0.000109 0.000109 -0.000143 -0.014836 4 H -0.019697 -0.000413 0.001364 0.000109 -0.014843 5 C -0.161142 -0.019618 0.021357 -0.019750 0.296933 6 H -0.019706 0.001359 0.000108 -0.000409 -0.014816 7 H -0.019654 -0.000418 0.000109 0.001367 -0.014839 8 H 0.021355 0.000108 -0.000143 0.000109 -0.014782 9 C -0.161182 0.021362 -0.019708 -0.019674 0.297047 10 H -0.019700 0.000108 -0.000413 0.001364 -0.014851 11 H -0.019667 0.000108 0.001365 -0.000414 -0.014797 12 H 0.021363 -0.000143 0.000109 0.000109 -0.014781 13 C 5.532082 0.386636 0.386594 0.386574 0.296957 14 H 0.386636 0.455472 -0.014423 -0.014421 -0.014897 15 H 0.386594 -0.014423 0.455502 -0.014427 -0.014785 16 H 0.386574 -0.014421 -0.014427 0.455515 -0.014726 17 P 0.296957 -0.014897 -0.014785 -0.014726 13.792618 Mulliken atomic charges: 1 1 C -0.451485 2 H 0.217377 3 H 0.217391 4 H 0.217399 5 C -0.451488 6 H 0.217392 7 H 0.217399 8 H 0.217379 9 C -0.451506 10 H 0.217396 11 H 0.217383 12 H 0.217383 13 C -0.451361 14 H 0.217405 15 H 0.217365 16 H 0.217352 17 P 0.197218 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.200682 5 C 0.200682 9 C 0.200656 13 C 0.200762 17 P 0.197218 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 472.6928 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1312 YY= -32.1314 ZZ= -32.1313 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= -0.0001 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1644 YYY= -0.8337 ZZZ= -0.0052 XYY= -1.3008 XXY= 0.5453 XXZ= 0.0045 XZZ= 1.4652 YZZ= 0.2891 YYZ= 0.0008 XYZ= -0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -195.8216 YYYY= -190.1018 ZZZZ= -190.5387 XXXY= -2.2153 XXXZ= 0.0128 YYYX= 1.0416 YYYZ= 0.0058 ZZZX= -0.0051 ZZZY= -0.0115 XXYY= -62.1207 XXZZ= -61.6837 YYZZ= -67.4030 XXYZ= 0.0057 YYXZ= -0.0077 ZZXY= 1.1736 N-N= 3.004471193430D+02 E-N=-1.770890169140D+03 KE= 5.008157442753D+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 0.064736623 0.091574310 0.158491423 2 1 0.017307814 0.004682923 0.008134058 3 1 -0.001395623 0.017830787 0.008131084 4 1 -0.001365570 -0.001927849 0.019570771 5 6 0.064742361 0.091569538 -0.158488560 6 1 0.017309585 0.004696884 -0.008127127 7 1 -0.001353165 -0.001935721 -0.019571817 8 1 -0.001405940 0.017826855 -0.008141487 9 6 -0.194095037 -0.000093125 -0.000004316 10 1 -0.014632910 -0.006529330 -0.011427557 11 1 -0.014631123 -0.006536735 0.011423155 12 1 -0.014600944 0.013222301 0.000004575 13 6 0.064649732 -0.183176013 0.000001020 14 1 0.017314272 -0.009393422 -0.000002905 15 1 -0.001318808 -0.015892484 0.011437857 16 1 -0.001322559 -0.015894944 -0.011433348 17 15 0.000061294 -0.000023974 0.000003174 ------------------------------------------------------------------- Cartesian Forces: Max 0.194095037 RMS 0.055207794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.237971482 RMS 0.053220449 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=-2.60166033D-01 EMin= 4.60355380D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.552 Iteration 1 RMS(Cart)= 0.07358376 RMS(Int)= 0.00007325 Iteration 2 RMS(Cart)= 0.00005932 RMS(Int)= 0.00004337 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01731 0.00000 0.01510 0.01510 2.03710 R2 2.02201 0.01728 0.00000 0.01507 0.01507 2.03708 R3 2.02201 0.01734 0.00000 0.01513 0.01513 2.03714 R4 2.91018 0.23797 0.00000 0.14453 0.14453 3.05471 R5 2.02201 0.01731 0.00000 0.01510 0.01510 2.03710 R6 2.02201 0.01734 0.00000 0.01513 0.01513 2.03714 R7 2.02201 0.01728 0.00000 0.01507 0.01507 2.03708 R8 2.91018 0.23797 0.00000 0.14453 0.14453 3.05471 R9 2.02201 0.01729 0.00000 0.01508 0.01508 2.03709 R10 2.02201 0.01729 0.00000 0.01508 0.01508 2.03709 R11 2.02201 0.01733 0.00000 0.01512 0.01512 2.03712 R12 2.91018 0.23796 0.00000 0.14452 0.14452 3.05470 R13 2.02201 0.01732 0.00000 0.01511 0.01511 2.03711 R14 2.02201 0.01727 0.00000 0.01506 0.01506 2.03707 R15 2.02201 0.01727 0.00000 0.01506 0.01506 2.03707 R16 2.91018 0.23797 0.00000 0.14453 0.14453 3.05471 A1 1.91063 -0.00946 0.00000 -0.01241 -0.01249 1.89814 A2 1.91063 -0.00948 0.00000 -0.01245 -0.01253 1.89810 A3 1.91063 0.00951 0.00000 0.01249 0.01241 1.92304 A4 1.91063 -0.00948 0.00000 -0.01246 -0.01253 1.89810 A5 1.91063 0.00944 0.00000 0.01240 0.01232 1.92295 A6 1.91063 0.00946 0.00000 0.01242 0.01234 1.92298 A7 1.91063 -0.00948 0.00000 -0.01245 -0.01253 1.89810 A8 1.91063 -0.00946 0.00000 -0.01241 -0.01249 1.89814 A9 1.91063 0.00951 0.00000 0.01249 0.01241 1.92304 A10 1.91063 -0.00948 0.00000 -0.01246 -0.01254 1.89810 A11 1.91063 0.00946 0.00000 0.01242 0.01234 1.92298 A12 1.91063 0.00945 0.00000 0.01241 0.01233 1.92296 A13 1.91063 -0.00948 0.00000 -0.01244 -0.01252 1.89811 A14 1.91063 -0.00950 0.00000 -0.01248 -0.01256 1.89807 A15 1.91063 0.00953 0.00000 0.01251 0.01243 1.92307 A16 1.91063 -0.00950 0.00000 -0.01248 -0.01256 1.89807 A17 1.91063 0.00953 0.00000 0.01251 0.01243 1.92306 A18 1.91063 0.00943 0.00000 0.01238 0.01229 1.92293 A19 1.91063 -0.00947 0.00000 -0.01244 -0.01252 1.89811 A20 1.91063 -0.00948 0.00000 -0.01244 -0.01252 1.89811 A21 1.91063 0.00951 0.00000 0.01249 0.01241 1.92304 A22 1.91063 -0.00939 0.00000 -0.01233 -0.01241 1.89822 A23 1.91063 0.00941 0.00000 0.01236 0.01228 1.92291 A24 1.91063 0.00942 0.00000 0.01237 0.01229 1.92292 A25 1.91063 0.00006 0.00000 0.00008 0.00008 1.91072 A26 1.91063 -0.00005 0.00000 -0.00007 -0.00007 1.91056 A27 1.91063 -0.00001 0.00000 -0.00001 -0.00001 1.91063 A28 1.91063 -0.00005 0.00000 -0.00007 -0.00007 1.91057 A29 1.91063 -0.00001 0.00000 -0.00001 -0.00001 1.91062 A30 1.91063 0.00005 0.00000 0.00007 0.00007 1.91070 D1 -1.04739 -0.00002 0.00000 -0.00003 -0.00003 -1.04742 D2 3.14140 0.00003 0.00000 0.00005 0.00005 3.14145 D3 1.04700 0.00000 0.00000 0.00001 0.00001 1.04701 D4 1.04700 0.00001 0.00000 0.00002 0.00002 1.04702 D5 -1.04739 0.00006 0.00000 0.00009 0.00009 -1.04730 D6 3.14140 0.00003 0.00000 0.00005 0.00005 3.14145 D7 3.14140 -0.00002 0.00000 -0.00004 -0.00004 3.14136 D8 1.04700 0.00003 0.00000 0.00004 0.00004 1.04704 D9 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D10 1.04526 0.00003 0.00000 0.00004 0.00004 1.04530 D11 3.13965 -0.00002 0.00000 -0.00003 -0.00003 3.13962 D12 -1.04914 0.00001 0.00000 0.00001 0.00001 -1.04913 D13 3.13965 0.00003 0.00000 0.00005 0.00005 3.13970 D14 -1.04914 -0.00002 0.00000 -0.00003 -0.00003 -1.04916 D15 1.04526 0.00001 0.00000 0.00001 0.00001 1.04527 D16 -1.04914 0.00000 0.00000 0.00000 0.00000 -1.04914 D17 1.04526 -0.00005 0.00000 -0.00008 -0.00008 1.04518 D18 3.13965 -0.00002 0.00000 -0.00004 -0.00004 3.13961 D19 3.14136 -0.00002 0.00000 -0.00004 -0.00004 3.14132 D20 1.04696 -0.00004 0.00000 -0.00005 -0.00005 1.04691 D21 -1.04743 -0.00003 0.00000 -0.00004 -0.00005 -1.04748 D22 -1.04743 0.00004 0.00000 0.00005 0.00005 -1.04738 D23 3.14136 0.00002 0.00000 0.00003 0.00003 3.14139 D24 1.04696 0.00003 0.00000 0.00004 0.00004 1.04701 D25 1.04696 0.00001 0.00000 0.00001 0.00001 1.04697 D26 -1.04743 -0.00001 0.00000 -0.00001 -0.00001 -1.04744 D27 3.14136 0.00000 0.00000 0.00000 0.00000 3.14136 D28 -1.04738 -0.00003 0.00000 -0.00005 -0.00005 -1.04742 D29 1.04702 0.00003 0.00000 0.00005 0.00005 1.04706 D30 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D31 1.04702 -0.00005 0.00000 -0.00007 -0.00007 1.04695 D32 3.14141 0.00002 0.00000 0.00002 0.00002 3.14144 D33 -1.04738 -0.00001 0.00000 -0.00002 -0.00002 -1.04740 D34 3.14141 -0.00002 0.00000 -0.00003 -0.00003 3.14139 D35 -1.04738 0.00004 0.00000 0.00007 0.00007 -1.04731 D36 1.04702 0.00001 0.00000 0.00002 0.00002 1.04704 Item Value Threshold Converged? Maximum Force 0.237971 0.000450 NO RMS Force 0.053220 0.000300 NO Maximum Displacement 0.173340 0.001800 NO RMS Displacement 0.073591 0.001200 NO Predicted change in Energy=-1.156468D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558728 -0.221723 0.062486 2 1 0 0.519177 -0.215186 0.074212 3 1 0 -0.911661 0.796776 0.073924 4 1 0 -0.911956 -0.720900 0.950263 5 6 0 -0.558724 -0.221723 -2.577296 6 1 0 0.519180 -0.213331 -2.587949 7 1 0 -0.910200 -0.722137 -3.465073 8 1 0 -0.913401 0.796156 -2.589813 9 6 0 -2.713971 -0.983623 -1.257404 10 1 0 -3.085935 -1.489249 -2.133776 11 1 0 -3.085930 -1.489661 -0.381269 12 1 0 -3.085715 0.028251 -1.257165 13 6 0 -0.558645 -2.507742 -1.257406 14 1 0 0.519266 -2.521100 -1.257588 15 1 0 -0.911527 -3.026842 -0.381032 16 1 0 -0.911824 -3.026952 -2.133594 17 15 0 -1.097492 -0.983716 -1.257405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077988 0.000000 3 H 1.077975 1.752530 0.000000 4 H 1.078006 1.752528 1.752515 0.000000 5 C 2.639782 2.862238 2.861970 3.580171 0.000000 6 H 2.861252 2.662162 3.186407 3.850288 1.077989 7 H 3.580170 3.850539 3.851181 4.415336 1.078006 8 H 2.862964 3.189377 2.663738 3.851442 1.077975 9 C 2.639636 3.580076 2.861918 2.861831 2.639639 10 H 3.580078 4.415345 3.850625 3.850693 2.861839 11 H 2.862051 3.850785 3.187858 2.662731 3.580080 12 H 2.861753 3.850594 2.662506 3.187349 2.861977 13 C 2.639696 2.861943 3.580069 2.862068 2.639695 14 H 2.862133 2.662881 3.850815 3.188060 2.861962 15 H 2.861795 3.187409 3.850589 2.662652 3.580047 16 H 3.580050 3.850740 4.415204 3.850721 2.861967 17 P 1.616482 2.231022 2.230946 2.230985 1.616483 6 7 8 9 10 6 H 0.000000 7 H 1.752528 0.000000 8 H 1.752529 1.752513 0.000000 9 C 3.580079 2.862825 2.860941 0.000000 10 H 3.851115 2.663575 3.186055 1.077980 0.000000 11 H 4.415345 3.851329 3.850001 1.077980 1.752506 12 H 3.850274 3.189169 2.661687 1.077999 1.752498 13 C 2.862931 2.861078 3.580070 2.639766 2.862262 14 H 2.663768 3.186319 3.851175 3.580175 3.850960 15 H 3.851396 3.850062 4.415205 2.862093 3.188158 16 H 3.189149 2.661768 3.850233 2.861928 2.662947 17 P 2.231024 2.230986 2.230952 1.616479 2.231030 11 12 13 14 15 11 H 0.000000 12 H 1.752499 0.000000 13 C 2.862040 3.580131 0.000000 14 H 3.850875 4.415323 1.077994 0.000000 15 H 2.662884 3.850752 1.077971 1.752511 0.000000 16 H 3.187576 3.850739 1.077971 1.752509 1.752562 17 P 2.231027 2.230943 1.616481 2.231022 2.230914 16 17 16 H 0.000000 17 P 2.230918 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 -1.316020 -0.064684 0.936443 2 1 0 -1.220023 -0.859353 1.658485 3 1 0 -1.444473 0.867618 1.462127 4 1 0 -2.191840 -0.246902 0.334919 5 6 0 1.301892 0.273920 0.918185 6 1 0 1.419934 -0.516652 1.641457 7 1 0 2.187190 0.317341 0.304622 8 1 0 1.197071 1.210176 1.442081 9 6 0 -0.162191 1.195977 -1.075295 10 1 0 0.710158 1.249651 -1.706300 11 1 0 -1.027796 1.024580 -1.694483 12 1 0 -0.280894 2.139258 -0.567148 13 6 0 0.176319 -1.405213 -0.779339 14 1 0 0.285722 -2.211498 -0.072229 15 1 0 -0.686560 -1.599381 -1.395586 16 1 0 1.051461 -1.374431 -1.407987 17 15 0 0.000003 -0.000027 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0841215 4.0841018 4.0837728 Standard basis: 6-31+G(d,p) (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 268 primitive gaussians, 159 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 288.4768158123 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.48D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=83195567. SCF Done: E(RB3LYP) = -500.739180990 A.U. after 11 cycles Convg = 0.3436D-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 0.037180413 0.052542042 0.091015431 2 1 0.011556033 0.002737168 0.004707711 3 1 -0.001311368 0.011808654 0.004643144 4 1 -0.001328612 -0.001886833 0.012498566 5 6 0.037207167 0.052497938 -0.091058051 6 1 0.011534514 0.002687090 -0.004676026 7 1 -0.001314301 -0.001836319 -0.012527872 8 1 -0.001322223 0.011790451 -0.004658778 9 6 -0.111592630 0.000047217 -0.000008019 10 1 -0.008853849 -0.004552099 -0.007874763 11 1 -0.008863262 -0.004573668 0.007859076 12 1 -0.008864669 0.009072837 0.000034044 13 6 0.037184250 -0.105148748 0.000017499 14 1 0.011533923 -0.005375307 -0.000018521 15 1 -0.001318808 -0.009922490 0.007879721 16 1 -0.001351685 -0.009893896 -0.007888282 17 15 -0.000074894 0.000005963 0.000055119 ------------------------------------------------------------------- Cartesian Forces: Max 0.111592630 RMS 0.031837273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.138274668 RMS 0.030982563 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 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)= 0.10788546 RMS(Int)= 0.01971577 Iteration 2 RMS(Cart)= 0.03940803 RMS(Int)= 0.00024306 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00024306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03710 0.01162 0.03019 0.00000 0.03019 2.06730 R2 2.03708 0.01164 0.03014 0.00000 0.03014 2.06722 R3 2.03714 0.01160 0.03026 0.00000 0.03026 2.06739 R4 3.05471 0.13826 0.28906 0.00000 0.28906 3.34377 R5 2.03710 0.01160 0.03020 0.00000 0.03020 2.06730 R6 2.03714 0.01160 0.03026 0.00000 0.03026 2.06739 R7 2.03708 0.01162 0.03014 0.00000 0.03014 2.06722 R8 3.05471 0.13827 0.28906 0.00000 0.28906 3.34377 R9 2.03709 0.01159 0.03016 0.00000 0.03016 2.06725 R10 2.03709 0.01159 0.03016 0.00000 0.03016 2.06724 R11 2.03712 0.01157 0.03023 0.00000 0.03023 2.06736 R12 3.05470 0.13817 0.28905 0.00000 0.28905 3.34375 R13 2.03711 0.01160 0.03021 0.00000 0.03021 2.06732 R14 2.03707 0.01162 0.03013 0.00000 0.03013 2.06720 R15 2.03707 0.01162 0.03012 0.00000 0.03012 2.06719 R16 3.05471 0.13824 0.28906 0.00000 0.28906 3.34376 A1 1.89814 -0.00537 -0.02498 0.00000 -0.02541 1.87273 A2 1.89810 -0.00534 -0.02506 0.00000 -0.02550 1.87260 A3 1.92304 0.00531 0.02482 0.00000 0.02436 1.94740 A4 1.89810 -0.00530 -0.02507 0.00000 -0.02550 1.87260 A5 1.92295 0.00517 0.02464 0.00000 0.02418 1.94713 A6 1.92298 0.00512 0.02469 0.00000 0.02422 1.94720 A7 1.89810 -0.00534 -0.02507 0.00000 -0.02550 1.87260 A8 1.89814 -0.00533 -0.02498 0.00000 -0.02542 1.87272 A9 1.92304 0.00522 0.02482 0.00000 0.02436 1.94740 A10 1.89810 -0.00534 -0.02508 0.00000 -0.02551 1.87259 A11 1.92298 0.00521 0.02469 0.00000 0.02422 1.94720 A12 1.92296 0.00519 0.02465 0.00000 0.02419 1.94715 A13 1.89811 -0.00528 -0.02504 0.00000 -0.02548 1.87263 A14 1.89807 -0.00527 -0.02512 0.00000 -0.02555 1.87252 A15 1.92307 0.00512 0.02487 0.00000 0.02440 1.94746 A16 1.89807 -0.00528 -0.02512 0.00000 -0.02555 1.87253 A17 1.92306 0.00514 0.02486 0.00000 0.02439 1.94745 A18 1.92293 0.00517 0.02459 0.00000 0.02413 1.94705 A19 1.89811 -0.00532 -0.02504 0.00000 -0.02547 1.87264 A20 1.89811 -0.00531 -0.02504 0.00000 -0.02548 1.87263 A21 1.92304 0.00520 0.02481 0.00000 0.02435 1.94739 A22 1.89822 -0.00531 -0.02482 0.00000 -0.02525 1.87298 A23 1.92291 0.00520 0.02456 0.00000 0.02410 1.94702 A24 1.92292 0.00513 0.02457 0.00000 0.02411 1.94703 A25 1.91072 0.00000 0.00017 0.00000 0.00017 1.91088 A26 1.91056 -0.00002 -0.00014 0.00000 -0.00014 1.91042 A27 1.91063 0.00005 -0.00001 0.00000 -0.00001 1.91061 A28 1.91057 0.00003 -0.00013 0.00000 -0.00013 1.91043 A29 1.91062 -0.00002 -0.00002 0.00000 -0.00002 1.91061 A30 1.91070 -0.00003 0.00014 0.00000 0.00014 1.91084 D1 -1.04742 0.00001 -0.00006 0.00000 -0.00006 -1.04747 D2 3.14145 -0.00001 0.00009 0.00000 0.00009 3.14154 D3 1.04701 0.00001 0.00002 0.00000 0.00002 1.04703 D4 1.04702 0.00002 0.00004 0.00000 0.00004 1.04706 D5 -1.04730 0.00000 0.00019 0.00000 0.00019 -1.04711 D6 3.14145 0.00002 0.00011 0.00000 0.00011 3.14156 D7 3.14136 0.00000 -0.00007 0.00000 -0.00007 3.14129 D8 1.04704 -0.00003 0.00008 0.00000 0.00008 1.04712 D9 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D10 1.04530 0.00003 0.00009 0.00000 0.00009 1.04539 D11 3.13962 0.00002 -0.00006 0.00000 -0.00006 3.13956 D12 -1.04913 -0.00001 0.00001 0.00000 0.00001 -1.04912 D13 3.13970 0.00003 0.00010 0.00000 0.00010 3.13981 D14 -1.04916 0.00003 -0.00005 0.00000 -0.00005 -1.04921 D15 1.04527 -0.00001 0.00003 0.00000 0.00003 1.04530 D16 -1.04914 0.00003 0.00000 0.00000 -0.00001 -1.04915 D17 1.04518 0.00002 -0.00016 0.00000 -0.00016 1.04502 D18 3.13961 -0.00002 -0.00008 0.00000 -0.00008 3.13953 D19 3.14132 0.00000 -0.00007 0.00000 -0.00008 3.14125 D20 1.04691 -0.00001 -0.00011 0.00000 -0.00011 1.04680 D21 -1.04748 0.00002 -0.00009 0.00000 -0.00009 -1.04757 D22 -1.04738 -0.00003 0.00010 0.00000 0.00011 -1.04727 D23 3.14139 -0.00003 0.00007 0.00000 0.00007 3.14146 D24 1.04701 0.00000 0.00009 0.00000 0.00009 1.04710 D25 1.04697 -0.00002 0.00001 0.00000 0.00001 1.04698 D26 -1.04744 -0.00003 -0.00002 0.00000 -0.00002 -1.04746 D27 3.14136 0.00000 0.00000 0.00000 0.00000 3.14135 D28 -1.04742 -0.00002 -0.00009 0.00000 -0.00009 -1.04752 D29 1.04706 -0.00001 0.00009 0.00000 0.00009 1.04715 D30 3.14141 -0.00001 0.00000 0.00000 0.00000 3.14141 D31 1.04695 -0.00001 -0.00014 0.00000 -0.00014 1.04681 D32 3.14144 0.00001 0.00005 0.00000 0.00005 3.14148 D33 -1.04740 0.00001 -0.00004 0.00000 -0.00004 -1.04744 D34 3.14139 -0.00002 -0.00005 0.00000 -0.00005 3.14133 D35 -1.04731 0.00000 0.00013 0.00000 0.00013 -1.04718 D36 1.04704 0.00000 0.00004 0.00000 0.00004 1.04708 Item Value Threshold Converged? Maximum Force 0.138275 0.000450 NO RMS Force 0.030983 0.000300 NO Maximum Displacement 0.346486 0.001800 NO RMS Displacement 0.147114 0.001200 NO Predicted change in Energy=-4.727426D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507810 -0.149714 0.187469 2 1 0 0.585411 -0.129701 0.222520 3 1 0 -0.853429 0.887603 0.222045 4 1 0 -0.853637 -0.638395 1.103149 5 6 0 -0.507798 -0.149716 -2.702279 6 1 0 0.585423 -0.127866 -2.736263 7 1 0 -0.851884 -0.639623 -3.617960 8 1 0 -0.855137 0.886990 -2.737940 9 6 0 -2.866835 -0.983515 -1.257402 10 1 0 -3.269287 -1.491752 -2.138556 11 1 0 -3.269273 -1.492172 -0.376486 12 1 0 -3.268667 0.034013 -1.257158 13 6 0 -0.507479 -2.651985 -1.257407 14 1 0 0.585766 -2.692116 -1.257590 15 1 0 -0.852880 -3.200431 -0.376184 16 1 0 -0.853175 -3.200547 -2.138439 17 15 0 -1.097398 -0.983776 -1.257405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093965 0.000000 3 H 1.093926 1.762148 0.000000 4 H 1.094017 1.762139 1.762105 0.000000 5 C 2.889748 3.122492 3.122045 3.852232 0.000000 6 H 3.121514 2.958784 3.442828 4.131902 1.093968 7 H 3.852232 4.132205 4.132561 4.721109 1.094018 8 H 3.123045 3.445745 2.959986 4.132888 1.093926 9 C 2.889269 3.851905 3.121482 3.121582 2.889281 10 H 3.851911 4.721076 4.131603 4.131856 3.121645 11 H 3.121845 4.132036 3.443526 2.958640 3.851915 12 H 3.121383 4.131605 2.958045 3.443189 3.121622 13 C 2.889469 3.121940 3.851902 3.121954 2.889465 14 H 3.122165 2.959172 4.132190 3.444232 3.121988 15 H 3.121482 3.443328 4.131574 2.958455 3.851838 16 H 3.851845 4.132040 4.720684 4.131890 3.121662 17 P 1.769445 2.398222 2.397989 2.398107 1.769448 6 7 8 9 10 6 H 0.000000 7 H 1.762140 0.000000 8 H 1.762143 1.762099 0.000000 9 C 3.851915 3.122583 3.120531 0.000000 10 H 4.132340 2.959493 3.441772 1.093940 0.000000 11 H 4.721077 4.132526 4.130973 1.093939 1.762071 12 H 4.131340 3.444998 2.957265 1.093998 1.762050 13 C 3.122920 3.120966 3.851907 2.889698 3.122523 14 H 2.960042 3.442515 4.132509 3.852242 4.132603 15 H 4.132716 4.131204 4.720689 3.122062 3.444497 16 H 3.445044 2.957587 4.131267 3.121904 2.959321 17 P 2.398227 2.398111 2.398007 1.769437 2.398243 11 12 13 14 15 11 H 0.000000 12 H 1.762051 0.000000 13 C 3.122290 3.852109 0.000000 14 H 4.132498 4.721062 1.093981 0.000000 15 H 2.959241 4.132041 1.093914 1.762090 0.000000 16 H 3.443916 4.132026 1.093912 1.762086 1.762254 17 P 2.398234 2.397978 1.769443 2.398222 2.397895 16 17 16 H 0.000000 17 P 2.397904 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 -1.441576 -0.076879 1.023180 2 1 0 -1.359637 -0.867254 1.775080 3 1 0 -1.606506 0.863792 1.556670 4 1 0 -2.341671 -0.279416 0.435233 5 6 0 1.419394 0.329475 1.003857 6 1 0 1.569515 -0.449967 1.756652 7 1 0 2.332718 0.382376 0.403928 8 1 0 1.323871 1.280870 1.535267 9 6 0 -0.191715 1.293014 -1.192473 10 1 0 0.682751 1.371463 -1.845052 11 1 0 -1.061731 1.123386 -1.833567 12 1 0 -0.326966 2.266367 -0.711720 13 6 0 0.213896 -1.545604 -0.834584 14 1 0 0.336128 -2.371222 -0.127329 15 1 0 -0.646666 -1.783533 -1.466620 16 1 0 1.098015 -1.535583 -1.478693 17 15 0 0.000012 -0.000087 0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4486662 3.4486193 3.4477762 Standard basis: 6-31+G(d,p) (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 268 primitive gaussians, 159 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 267.4090757907 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.48D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=83195567. SCF Done: E(RB3LYP) = -500.824779194 A.U. after 8 cycles Convg = 0.8010D-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 0.008323626 0.011740909 0.020402040 2 1 0.000590835 -0.001166038 -0.002036948 3 1 -0.001301035 0.000193764 -0.002059541 4 1 -0.001301329 -0.001865049 -0.000939522 5 6 0.008368171 0.011712681 -0.020425866 6 1 0.000586809 -0.001183726 0.002041606 7 1 -0.001316322 -0.001846731 0.000916699 8 1 -0.001309628 0.000183354 0.002061148 9 6 -0.024987461 0.000069116 -0.000017700 10 1 0.002068668 -0.000682984 -0.001178442 11 1 0.002068829 -0.000709231 0.001169863 12 1 0.002085395 0.001327801 0.000018982 13 6 0.008334929 -0.023530849 0.000016033 14 1 0.000570096 0.002402547 0.000002095 15 1 -0.001340842 0.001662150 0.001172204 16 1 -0.001336688 0.001688895 -0.001179837 17 15 -0.000104053 0.000003392 0.000037187 ------------------------------------------------------------------- Cartesian Forces: Max 0.024987461 RMS 0.007095438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018868231 RMS 0.004359634 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 0.08285 Eigenvalues --- 0.08286 0.08287 0.08287 0.08288 0.08288 Eigenvalues --- 0.08288 0.08288 0.08311 0.08312 0.08313 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16257 0.16261 0.16436 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 --- 0.37570 0.41102 0.64821 0.64821 0.64821 RFO step: Lambda=-1.62036614D-03 EMin= 4.60355353D-02 Quartic linear search produced a step of 0.22557. Iteration 1 RMS(Cart)= 0.02541947 RMS(Int)= 0.00012801 Iteration 2 RMS(Cart)= 0.00012021 RMS(Int)= 0.00008154 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06730 0.00050 0.00681 -0.00202 0.00479 2.07209 R2 2.06722 0.00053 0.00680 -0.00194 0.00486 2.07208 R3 2.06739 0.00046 0.00682 -0.00215 0.00468 2.07207 R4 3.34377 0.01885 0.06520 0.00815 0.07335 3.41712 R5 2.06730 0.00050 0.00681 -0.00203 0.00479 2.07209 R6 2.06739 0.00047 0.00683 -0.00209 0.00473 2.07213 R7 2.06722 0.00052 0.00680 -0.00195 0.00485 2.07207 R8 3.34377 0.01887 0.06520 0.00818 0.07339 3.41716 R9 2.06725 0.00051 0.00680 -0.00199 0.00481 2.07206 R10 2.06724 0.00051 0.00680 -0.00197 0.00483 2.07208 R11 2.06736 0.00046 0.00682 -0.00211 0.00471 2.07207 R12 3.34375 0.01876 0.06520 0.00802 0.07322 3.41697 R13 2.06732 0.00049 0.00681 -0.00206 0.00476 2.07208 R14 2.06720 0.00053 0.00680 -0.00193 0.00487 2.07207 R15 2.06719 0.00052 0.00680 -0.00195 0.00484 2.07203 R16 3.34376 0.01884 0.06520 0.00814 0.07334 3.41710 A1 1.87273 0.00244 -0.00573 0.02017 0.01430 1.88703 A2 1.87260 0.00247 -0.00575 0.02029 0.01439 1.88699 A3 1.94740 -0.00225 0.00549 -0.01873 -0.01339 1.93401 A4 1.87260 0.00249 -0.00575 0.02042 0.01452 1.88712 A5 1.94713 -0.00229 0.00545 -0.01883 -0.01353 1.93360 A6 1.94720 -0.00234 0.00546 -0.01911 -0.01380 1.93340 A7 1.87260 0.00247 -0.00575 0.02033 0.01443 1.88703 A8 1.87272 0.00246 -0.00573 0.02026 0.01438 1.88710 A9 1.94740 -0.00227 0.00549 -0.01869 -0.01335 1.93405 A10 1.87259 0.00247 -0.00575 0.02032 0.01442 1.88701 A11 1.94720 -0.00231 0.00546 -0.01904 -0.01373 1.93347 A12 1.94715 -0.00230 0.00546 -0.01897 -0.01367 1.93348 A13 1.87263 0.00249 -0.00575 0.02039 0.01449 1.88712 A14 1.87252 0.00251 -0.00576 0.02053 0.01462 1.88714 A15 1.94746 -0.00233 0.00550 -0.01903 -0.01368 1.93378 A16 1.87253 0.00250 -0.00576 0.02052 0.01461 1.88713 A17 1.94745 -0.00234 0.00550 -0.01913 -0.01378 1.93367 A18 1.94705 -0.00232 0.00544 -0.01903 -0.01374 1.93331 A19 1.87264 0.00248 -0.00575 0.02042 0.01452 1.88716 A20 1.87263 0.00249 -0.00575 0.02042 0.01453 1.88716 A21 1.94739 -0.00235 0.00549 -0.01928 -0.01395 1.93344 A22 1.87298 0.00245 -0.00569 0.02020 0.01436 1.88734 A23 1.94702 -0.00226 0.00544 -0.01866 -0.01337 1.93364 A24 1.94703 -0.00230 0.00544 -0.01889 -0.01361 1.93342 A25 1.91088 -0.00002 0.00004 -0.00007 -0.00003 1.91085 A26 1.91042 0.00001 -0.00003 0.00009 0.00006 1.91048 A27 1.91061 0.00002 0.00000 0.00006 0.00006 1.91067 A28 1.91043 0.00002 -0.00003 0.00008 0.00005 1.91048 A29 1.91061 -0.00001 0.00000 -0.00005 -0.00006 1.91055 A30 1.91084 -0.00002 0.00003 -0.00012 -0.00009 1.91076 D1 -1.04747 0.00001 -0.00001 0.00011 0.00010 -1.04738 D2 3.14154 -0.00001 0.00002 -0.00001 0.00002 3.14156 D3 1.04703 0.00000 0.00000 0.00004 0.00005 1.04708 D4 1.04706 0.00001 0.00001 0.00010 0.00011 1.04717 D5 -1.04711 -0.00001 0.00004 -0.00001 0.00003 -1.04708 D6 3.14156 0.00000 0.00002 0.00004 0.00006 -3.14156 D7 3.14129 0.00001 -0.00002 0.00016 0.00014 3.14144 D8 1.04712 -0.00001 0.00002 0.00005 0.00006 1.04718 D9 -1.04739 0.00001 0.00000 0.00009 0.00009 -1.04730 D10 1.04539 0.00000 0.00002 0.00002 0.00004 1.04543 D11 3.13956 0.00002 -0.00001 0.00015 0.00013 3.13969 D12 -1.04912 -0.00001 0.00000 0.00002 0.00002 -1.04909 D13 3.13981 0.00001 0.00002 0.00011 0.00013 3.13994 D14 -1.04921 0.00002 -0.00001 0.00023 0.00022 -1.04899 D15 1.04530 0.00000 0.00001 0.00010 0.00011 1.04541 D16 -1.04915 0.00000 0.00000 -0.00001 -0.00001 -1.04916 D17 1.04502 0.00002 -0.00004 0.00011 0.00008 1.04510 D18 3.13953 -0.00001 -0.00002 -0.00001 -0.00003 3.13950 D19 3.14125 0.00000 -0.00002 -0.00012 -0.00014 3.14111 D20 1.04680 0.00000 -0.00003 -0.00015 -0.00017 1.04662 D21 -1.04757 0.00001 -0.00002 -0.00006 -0.00008 -1.04765 D22 -1.04727 -0.00002 0.00002 -0.00027 -0.00025 -1.04752 D23 3.14146 -0.00002 0.00002 -0.00030 -0.00028 3.14119 D24 1.04710 -0.00001 0.00002 -0.00021 -0.00019 1.04691 D25 1.04698 -0.00002 0.00000 -0.00024 -0.00023 1.04675 D26 -1.04746 -0.00001 0.00000 -0.00026 -0.00027 -1.04773 D27 3.14135 0.00000 0.00000 -0.00018 -0.00018 3.14118 D28 -1.04752 0.00000 -0.00002 0.00012 0.00010 -1.04742 D29 1.04715 -0.00001 0.00002 0.00004 0.00006 1.04722 D30 3.14141 0.00000 0.00000 0.00004 0.00004 3.14145 D31 1.04681 0.00001 -0.00003 0.00017 0.00014 1.04695 D32 3.14148 0.00000 0.00001 0.00009 0.00011 3.14159 D33 -1.04744 0.00001 -0.00001 0.00009 0.00008 -1.04736 D34 3.14133 0.00001 -0.00001 0.00022 0.00021 3.14154 D35 -1.04718 0.00000 0.00003 0.00014 0.00017 -1.04701 D36 1.04708 0.00001 0.00001 0.00014 0.00015 1.04723 Item Value Threshold Converged? Maximum Force 0.018868 0.000450 NO RMS Force 0.004360 0.000300 NO Maximum Displacement 0.073307 0.001800 NO RMS Displacement 0.025327 0.001200 NO Predicted change in Energy=-1.824272D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494873 -0.131338 0.219157 2 1 0 0.601325 -0.118610 0.241537 3 1 0 -0.848458 0.906359 0.240953 4 1 0 -0.848688 -0.631418 1.128570 5 6 0 -0.494801 -0.131496 -2.733968 6 1 0 0.601395 -0.117020 -2.755348 7 1 0 -0.847027 -0.632709 -3.643410 8 1 0 -0.850105 0.905583 -2.756801 9 6 0 -2.905627 -0.983529 -1.257404 10 1 0 -3.294994 -1.495582 -2.145368 11 1 0 -3.294927 -1.496300 -0.369814 12 1 0 -3.294349 0.041746 -1.256970 13 6 0 -0.494691 -2.688586 -1.257377 14 1 0 0.601522 -2.713589 -1.257496 15 1 0 -0.848083 -3.226333 -0.369552 16 1 0 -0.848264 -3.226132 -2.145231 17 15 0 -1.097444 -0.983751 -1.257362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096501 0.000000 3 H 1.096499 1.775508 0.000000 4 H 1.096493 1.775482 1.775562 0.000000 5 C 2.953124 3.171007 3.170546 3.910799 0.000000 6 H 3.170125 2.996886 3.482413 4.177579 1.096501 7 H 3.910858 4.177898 4.178158 4.771980 1.096523 8 H 3.171390 3.485061 2.997754 4.178334 1.096491 9 C 2.952659 3.910706 3.169967 3.169835 2.952674 10 H 3.910602 4.772281 4.177246 4.177303 3.169899 11 H 3.170222 4.177626 3.482961 2.996208 3.910578 12 H 3.169538 4.177022 2.995615 3.482127 3.170016 13 C 2.952909 3.170611 3.910725 3.170173 2.952800 14 H 3.170269 2.996834 4.177536 3.483081 3.170032 15 H 3.170225 3.483124 4.177541 2.996323 3.910663 16 H 3.910622 4.177878 4.771933 4.177357 3.169908 17 P 1.808261 2.425074 2.424758 2.424600 1.808282 6 7 8 9 10 6 H 0.000000 7 H 1.775532 0.000000 8 H 1.775549 1.775507 0.000000 9 C 3.910739 3.170794 3.168927 0.000000 10 H 4.177841 2.996868 3.480936 1.096487 0.000000 11 H 4.772265 4.177851 4.176589 1.096497 1.775554 12 H 4.176981 3.484160 2.995001 1.096491 1.775564 13 C 3.171478 3.169215 3.910580 2.952936 3.170723 14 H 2.997621 3.481515 4.177744 3.910653 4.177882 15 H 4.178616 4.176725 4.771969 3.170480 3.483733 16 H 3.484298 2.995060 4.176731 3.170213 2.996880 17 P 2.425127 2.424699 2.424680 1.808183 2.424820 11 12 13 14 15 11 H 0.000000 12 H 1.775566 0.000000 13 C 3.170274 3.910601 0.000000 14 H 4.177570 4.771759 1.096498 0.000000 15 H 2.996675 4.177568 1.096491 1.775586 0.000000 16 H 3.482898 4.177483 1.096473 1.775572 1.775679 17 P 2.424743 2.424466 1.808251 2.424629 2.424780 16 17 16 H 0.000000 17 P 2.424598 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 -1.517242 -0.121482 0.976282 2 1 0 -1.389854 -0.824052 1.808437 3 1 0 -1.790856 0.855018 1.393285 4 1 0 -2.350913 -0.473727 0.357239 5 6 0 1.349602 0.582992 1.052858 6 1 0 1.519129 -0.107866 1.887298 7 1 0 2.282062 0.662891 0.481459 8 1 0 1.119196 1.570800 1.469320 9 6 0 -0.250102 1.165446 -1.359605 10 1 0 0.658498 1.256283 -1.966630 11 1 0 -1.065006 0.832058 -2.013125 12 1 0 -0.505401 2.160666 -0.976651 13 6 0 0.417780 -1.626977 -0.669575 14 1 0 0.574413 -2.351597 0.138324 15 1 0 -0.387487 -2.001706 -1.312548 16 1 0 1.336223 -1.577754 -1.266478 17 15 0 -0.000016 -0.000059 0.000021 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3244352 3.3241822 3.3236605 Standard basis: 6-31+G(d,p) (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 268 primitive gaussians, 159 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.0965071756 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.48D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=83195567. SCF Done: E(RB3LYP) = -500.828373645 A.U. after 9 cycles Convg = 0.8003D-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 0.002682107 0.003819005 0.006679837 2 1 -0.001541521 -0.000811782 -0.001428967 3 1 -0.000240405 -0.001753252 -0.001422738 4 1 -0.000266861 -0.000365982 -0.002226138 5 6 0.002643922 0.003855398 -0.006705690 6 1 -0.001549375 -0.000843297 0.001437115 7 1 -0.000300301 -0.000377811 0.002271595 8 1 -0.000250909 -0.001743732 0.001438273 9 6 -0.008184410 -0.000012437 0.000047915 10 1 0.002011567 0.000465209 0.000770837 11 1 0.002060364 0.000437315 -0.000787802 12 1 0.002076422 -0.000917034 -0.000009895 13 6 0.002772111 -0.007719066 0.000013102 14 1 -0.001572756 0.001650407 0.000003866 15 1 -0.000264279 0.002127427 -0.000796637 16 1 -0.000235348 0.002094504 0.000791523 17 15 0.000159670 0.000095129 -0.000076197 ------------------------------------------------------------------- Cartesian Forces: Max 0.008184410 RMS 0.002540708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002036053 RMS 0.001157024 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= -3.59D-03 DEPred=-1.82D-03 R= 1.97D+00 SS= 1.41D+00 RLast= 1.63D-01 DXNew= 8.4853D-01 4.8858D-01 Trust test= 1.97D+00 RLast= 1.63D-01 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08311 Eigenvalues --- 0.08312 0.08313 0.08389 0.08390 0.08390 Eigenvalues --- 0.08391 0.08392 0.08392 0.08392 0.08393 Eigenvalues --- 0.14108 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16258 0.16260 0.27562 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 0.38330 0.64821 0.64821 0.64821 RFO step: Lambda=-4.69683405D-04 EMin= 4.60351276D-02 Quartic linear search produced a step of 0.22428. Iteration 1 RMS(Cart)= 0.00528904 RMS(Int)= 0.00008141 Iteration 2 RMS(Cart)= 0.00007020 RMS(Int)= 0.00005018 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07209 -0.00158 0.00107 -0.00508 -0.00400 2.06808 R2 2.07208 -0.00161 0.00109 -0.00518 -0.00409 2.06799 R3 2.07207 -0.00159 0.00105 -0.00508 -0.00403 2.06804 R4 3.41712 0.00194 0.01645 -0.00063 0.01583 3.43294 R5 2.07209 -0.00158 0.00107 -0.00507 -0.00400 2.06809 R6 2.07213 -0.00162 0.00106 -0.00518 -0.00412 2.06801 R7 2.07207 -0.00160 0.00109 -0.00515 -0.00406 2.06801 R8 3.41716 0.00187 0.01646 -0.00075 0.01571 3.43286 R9 2.07206 -0.00155 0.00108 -0.00498 -0.00390 2.06816 R10 2.07208 -0.00158 0.00108 -0.00508 -0.00399 2.06809 R11 2.07207 -0.00159 0.00106 -0.00508 -0.00403 2.06804 R12 3.41697 0.00204 0.01642 -0.00041 0.01601 3.43298 R13 2.07208 -0.00161 0.00107 -0.00517 -0.00410 2.06798 R14 2.07207 -0.00160 0.00109 -0.00515 -0.00406 2.06801 R15 2.07203 -0.00159 0.00109 -0.00512 -0.00403 2.06800 R16 3.41710 0.00197 0.01645 -0.00055 0.01589 3.43299 A1 1.88703 0.00165 0.00321 0.00932 0.01243 1.89946 A2 1.88699 0.00167 0.00323 0.00945 0.01259 1.89958 A3 1.93401 -0.00158 -0.00300 -0.00889 -0.01199 1.92202 A4 1.88712 0.00167 0.00326 0.00933 0.01250 1.89962 A5 1.93360 -0.00158 -0.00303 -0.00887 -0.01199 1.92160 A6 1.93340 -0.00161 -0.00310 -0.00907 -0.01226 1.92113 A7 1.88703 0.00171 0.00324 0.00969 0.01283 1.89986 A8 1.88710 0.00168 0.00322 0.00953 0.01266 1.89976 A9 1.93405 -0.00161 -0.00299 -0.00915 -0.01224 1.92182 A10 1.88701 0.00170 0.00323 0.00959 0.01273 1.89973 A11 1.93347 -0.00167 -0.00308 -0.00953 -0.01271 1.92077 A12 1.93348 -0.00158 -0.00307 -0.00882 -0.01198 1.92149 A13 1.88712 0.00164 0.00325 0.00922 0.01239 1.89950 A14 1.88714 0.00164 0.00328 0.00902 0.01221 1.89935 A15 1.93378 -0.00153 -0.00307 -0.00841 -0.01157 1.92221 A16 1.88713 0.00168 0.00328 0.00940 0.01258 1.89971 A17 1.93367 -0.00158 -0.00309 -0.00877 -0.01195 1.92172 A18 1.93331 -0.00162 -0.00308 -0.00922 -0.01240 1.92092 A19 1.88716 0.00168 0.00326 0.00941 0.01257 1.89973 A20 1.88716 0.00165 0.00326 0.00929 0.01246 1.89962 A21 1.93344 -0.00159 -0.00313 -0.00890 -0.01212 1.92132 A22 1.88734 0.00167 0.00322 0.00946 0.01259 1.89993 A23 1.93364 -0.00163 -0.00300 -0.00932 -0.01242 1.92123 A24 1.93342 -0.00156 -0.00305 -0.00867 -0.01181 1.92161 A25 1.91085 0.00006 -0.00001 0.00058 0.00057 1.91142 A26 1.91048 -0.00002 0.00001 -0.00023 -0.00022 1.91027 A27 1.91067 -0.00005 0.00001 -0.00039 -0.00037 1.91030 A28 1.91048 -0.00004 0.00001 -0.00032 -0.00031 1.91017 A29 1.91055 0.00000 -0.00001 0.00011 0.00010 1.91065 A30 1.91076 0.00004 -0.00002 0.00025 0.00023 1.91099 D1 -1.04738 -0.00001 0.00002 -0.00021 -0.00019 -1.04756 D2 3.14156 0.00001 0.00000 -0.00003 -0.00003 3.14153 D3 1.04708 0.00000 0.00001 0.00004 0.00005 1.04713 D4 1.04717 -0.00001 0.00002 -0.00020 -0.00017 1.04700 D5 -1.04708 0.00001 0.00001 -0.00001 -0.00001 -1.04709 D6 -3.14156 0.00000 0.00001 0.00006 0.00007 -3.14149 D7 3.14144 -0.00002 0.00003 -0.00027 -0.00024 3.14120 D8 1.04718 0.00001 0.00001 -0.00009 -0.00007 1.04711 D9 -1.04730 0.00000 0.00002 -0.00001 0.00001 -1.04729 D10 1.04543 0.00001 0.00001 0.00036 0.00037 1.04580 D11 3.13969 0.00000 0.00003 0.00023 0.00026 3.13995 D12 -1.04909 0.00003 0.00001 0.00041 0.00041 -1.04868 D13 3.13994 0.00001 0.00003 0.00024 0.00026 3.14020 D14 -1.04899 0.00000 0.00005 0.00011 0.00016 -1.04883 D15 1.04541 0.00002 0.00002 0.00029 0.00031 1.04572 D16 -1.04916 0.00000 0.00000 0.00021 0.00021 -1.04894 D17 1.04510 -0.00001 0.00002 0.00009 0.00011 1.04521 D18 3.13950 0.00002 -0.00001 0.00026 0.00026 3.13976 D19 3.14111 0.00001 -0.00003 -0.00002 -0.00005 3.14105 D20 1.04662 -0.00003 -0.00004 -0.00039 -0.00043 1.04620 D21 -1.04765 -0.00003 -0.00002 -0.00048 -0.00050 -1.04815 D22 -1.04752 0.00003 -0.00006 0.00026 0.00020 -1.04732 D23 3.14119 -0.00001 -0.00006 -0.00011 -0.00018 3.14101 D24 1.04691 -0.00002 -0.00004 -0.00020 -0.00025 1.04666 D25 1.04675 0.00003 -0.00005 0.00024 0.00019 1.04694 D26 -1.04773 -0.00001 -0.00006 -0.00013 -0.00019 -1.04792 D27 3.14118 -0.00002 -0.00004 -0.00022 -0.00026 3.14091 D28 -1.04742 -0.00001 0.00002 -0.00004 -0.00002 -1.04744 D29 1.04722 0.00004 0.00001 0.00050 0.00051 1.04773 D30 3.14145 0.00001 0.00001 0.00032 0.00033 -3.14140 D31 1.04695 -0.00002 0.00003 -0.00021 -0.00018 1.04678 D32 3.14159 0.00003 0.00002 0.00033 0.00036 -3.14124 D33 -1.04736 0.00000 0.00002 0.00016 0.00018 -1.04718 D34 3.14154 -0.00002 0.00005 -0.00016 -0.00012 3.14142 D35 -1.04701 0.00003 0.00004 0.00038 0.00042 -1.04660 D36 1.04723 0.00001 0.00003 0.00020 0.00024 1.04746 Item Value Threshold Converged? Maximum Force 0.002036 0.000450 NO RMS Force 0.001157 0.000300 NO Maximum Displacement 0.015618 0.001800 NO RMS Displacement 0.005311 0.001200 NO Predicted change in Energy=-3.169796D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492154 -0.127729 0.226194 2 1 0 0.602155 -0.121600 0.237386 3 1 0 -0.851303 0.905937 0.236817 4 1 0 -0.851899 -0.636113 1.126057 5 6 0 -0.492282 -0.127569 -2.741155 6 1 0 0.602030 -0.119979 -2.751329 7 1 0 -0.850783 -0.637166 -3.640809 8 1 0 -0.853122 0.905507 -2.752520 9 6 0 -2.913892 -0.983253 -1.257558 10 1 0 -3.290718 -1.496208 -2.147860 11 1 0 -3.290232 -1.497371 -0.367768 12 1 0 -3.289043 0.044798 -1.257006 13 6 0 -0.491457 -2.696342 -1.257284 14 1 0 0.602808 -2.707888 -1.257066 15 1 0 -0.850712 -3.221785 -0.367098 16 1 0 -0.850247 -3.222285 -2.147359 17 15 0 -1.097238 -0.983656 -1.257526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094383 0.000000 3 H 1.094333 1.779992 0.000000 4 H 1.094361 1.780094 1.780075 0.000000 5 C 2.967348 3.173252 3.172593 3.917048 0.000000 6 H 3.172213 2.988715 3.477599 4.173059 1.094385 7 H 3.916868 4.173396 4.173386 4.766867 1.094345 8 H 3.173423 3.480275 2.989338 4.173722 1.094341 9 C 2.966185 3.916617 3.171193 3.170795 2.966049 10 H 3.916737 4.767956 4.172257 4.172066 3.171186 11 H 3.171428 4.172486 3.477037 2.986427 3.916357 12 H 3.170526 4.171608 2.985908 3.475961 3.170849 13 C 2.966223 3.171643 3.916406 3.170927 2.966557 14 H 3.171155 2.987018 4.172033 3.476737 3.171716 15 H 3.170764 3.476690 4.171667 2.985835 3.916477 16 H 3.916409 4.172616 4.767233 4.171755 3.171434 17 P 1.816635 2.421949 2.421592 2.421249 1.816593 6 7 8 9 10 6 H 0.000000 7 H 1.780259 0.000000 8 H 1.780194 1.780142 0.000000 9 C 3.916414 3.171133 3.170031 0.000000 10 H 4.172730 2.986660 3.475015 1.094421 0.000000 11 H 4.767419 4.171771 4.171376 1.094384 1.780092 12 H 4.171403 3.477457 2.985145 1.094361 1.779978 13 C 3.172622 3.170254 3.916612 2.966962 3.173217 14 H 2.988327 3.476068 4.172858 3.916829 4.173875 15 H 4.173275 4.171025 4.767053 3.171854 3.478845 16 H 3.478245 2.985504 4.171918 3.172324 2.989188 17 P 2.421755 2.420916 2.421474 1.816654 2.422139 11 12 13 14 15 11 H 0.000000 12 H 1.780178 0.000000 13 C 3.172052 3.916674 0.000000 14 H 4.172765 4.766947 1.094327 0.000000 15 H 2.987451 4.172285 1.094344 1.780128 0.000000 16 H 3.477902 4.173042 1.094339 1.780055 1.780261 17 P 2.421735 2.421100 1.816662 2.421391 2.421335 16 17 16 H 0.000000 17 P 2.421625 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 -1.279464 0.759437 1.042336 2 1 0 -1.672836 0.024459 1.751379 3 1 0 -0.858306 1.600106 1.602216 4 1 0 -2.101975 1.125733 0.420301 5 6 0 1.357206 -0.601852 1.047027 6 1 0 0.983247 -1.345797 1.757224 7 1 0 2.132826 -1.062742 0.427686 8 1 0 1.798324 0.229541 1.605403 9 6 0 0.639675 1.234562 -1.168866 10 1 0 1.412448 0.788494 -1.802587 11 1 0 -0.169730 1.604232 -1.805956 12 1 0 1.073764 2.078270 -0.623567 13 6 0 -0.717433 -1.392131 -0.920661 14 1 0 -1.106240 -2.142232 -0.225156 15 1 0 -1.536538 -1.040373 -1.555421 16 1 0 0.044967 -1.857787 -1.552714 17 15 0 0.000010 -0.000134 0.000145 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3066226 3.3059903 3.3043935 Standard basis: 6-31+G(d,p) (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 268 primitive gaussians, 159 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.5308818875 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=83195567. SCF Done: E(RB3LYP) = -500.828809980 A.U. after 10 cycles Convg = 0.7569D-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 0.000390614 0.000483311 0.000849975 2 1 -0.000485938 -0.000190292 -0.000331064 3 1 0.000022158 -0.000435654 -0.000287101 4 1 0.000016914 0.000008169 -0.000517030 5 6 0.000397034 0.000480301 -0.000833584 6 1 -0.000487228 -0.000196687 0.000312615 7 1 0.000039335 -0.000008268 0.000491269 8 1 0.000032949 -0.000454253 0.000307391 9 6 -0.001039472 0.000001914 0.000012145 10 1 0.000503308 0.000210070 0.000318455 11 1 0.000505835 0.000190718 -0.000264322 12 1 0.000475744 -0.000309079 -0.000021458 13 6 0.000321880 -0.001005086 0.000011213 14 1 -0.000454232 0.000307458 -0.000058477 15 1 -0.000001063 0.000493016 -0.000267452 16 1 0.000015830 0.000467718 0.000254587 17 15 -0.000253669 -0.000043355 0.000022838 ------------------------------------------------------------------- Cartesian Forces: Max 0.001039472 RMS 0.000402934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000520330 RMS 0.000264996 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -4.36D-04 DEPred=-3.17D-04 R= 1.38D+00 SS= 1.41D+00 RLast= 6.97D-02 DXNew= 8.4853D-01 2.0908D-01 Trust test= 1.38D+00 RLast= 6.97D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04603 0.04604 0.04604 0.04604 0.08304 Eigenvalues --- 0.08312 0.08314 0.08479 0.08481 0.08482 Eigenvalues --- 0.08484 0.08485 0.08486 0.08486 0.08487 Eigenvalues --- 0.11456 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16020 0.16255 0.16277 0.28724 Eigenvalues --- 0.37227 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37450 0.64821 0.64821 0.64827 RFO step: Lambda=-1.15889533D-05 EMin= 4.60345300D-02 Quartic linear search produced a step of 0.10801. Iteration 1 RMS(Cart)= 0.00182955 RMS(Int)= 0.00000545 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000516 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06808 -0.00050 -0.00043 -0.00091 -0.00134 2.06674 R2 2.06799 -0.00041 -0.00044 -0.00064 -0.00108 2.06691 R3 2.06804 -0.00043 -0.00044 -0.00071 -0.00114 2.06690 R4 3.43294 -0.00032 0.00171 -0.00228 -0.00057 3.43237 R5 2.06809 -0.00050 -0.00043 -0.00089 -0.00133 2.06676 R6 2.06801 -0.00042 -0.00044 -0.00065 -0.00109 2.06692 R7 2.06801 -0.00044 -0.00044 -0.00071 -0.00115 2.06685 R8 3.43286 -0.00032 0.00170 -0.00227 -0.00057 3.43229 R9 2.06816 -0.00052 -0.00042 -0.00098 -0.00140 2.06676 R10 2.06809 -0.00047 -0.00043 -0.00083 -0.00126 2.06682 R11 2.06804 -0.00047 -0.00043 -0.00081 -0.00125 2.06680 R12 3.43298 -0.00045 0.00173 -0.00252 -0.00079 3.43219 R13 2.06798 -0.00044 -0.00044 -0.00073 -0.00117 2.06681 R14 2.06801 -0.00046 -0.00044 -0.00078 -0.00122 2.06679 R15 2.06800 -0.00045 -0.00044 -0.00074 -0.00118 2.06682 R16 3.43299 -0.00029 0.00172 -0.00224 -0.00053 3.43247 A1 1.89946 0.00034 0.00134 0.00035 0.00168 1.90114 A2 1.89958 0.00034 0.00136 0.00041 0.00176 1.90134 A3 1.92202 -0.00041 -0.00129 -0.00099 -0.00230 1.91972 A4 1.89962 0.00031 0.00135 0.00036 0.00170 1.90132 A5 1.92160 -0.00031 -0.00130 -0.00031 -0.00162 1.91999 A6 1.92113 -0.00025 -0.00132 0.00021 -0.00112 1.92001 A7 1.89986 0.00031 0.00139 0.00015 0.00153 1.90139 A8 1.89976 0.00035 0.00137 0.00029 0.00165 1.90141 A9 1.92182 -0.00041 -0.00132 -0.00100 -0.00233 1.91949 A10 1.89973 0.00033 0.00137 0.00050 0.00186 1.90160 A11 1.92077 -0.00022 -0.00137 0.00051 -0.00087 1.91990 A12 1.92149 -0.00033 -0.00129 -0.00043 -0.00173 1.91976 A13 1.89950 0.00038 0.00134 0.00071 0.00204 1.90154 A14 1.89935 0.00034 0.00132 0.00046 0.00177 1.90112 A15 1.92221 -0.00036 -0.00125 -0.00070 -0.00196 1.92025 A16 1.89971 0.00036 0.00136 0.00059 0.00194 1.90165 A17 1.92172 -0.00038 -0.00129 -0.00076 -0.00206 1.91966 A18 1.92092 -0.00032 -0.00134 -0.00026 -0.00161 1.91931 A19 1.89973 0.00034 0.00136 0.00045 0.00180 1.90153 A20 1.89962 0.00029 0.00135 -0.00003 0.00131 1.90093 A21 1.92132 -0.00033 -0.00131 -0.00048 -0.00180 1.91952 A22 1.89993 0.00034 0.00136 0.00050 0.00185 1.90177 A23 1.92123 -0.00032 -0.00134 -0.00023 -0.00158 1.91965 A24 1.92161 -0.00029 -0.00128 -0.00019 -0.00148 1.92013 A25 1.91142 -0.00007 0.00006 -0.00082 -0.00076 1.91066 A26 1.91027 -0.00001 -0.00002 0.00009 0.00007 1.91033 A27 1.91030 0.00005 -0.00004 0.00028 0.00024 1.91054 A28 1.91017 0.00008 -0.00003 0.00068 0.00064 1.91081 A29 1.91065 -0.00005 0.00001 -0.00046 -0.00045 1.91020 A30 1.91099 0.00000 0.00002 0.00024 0.00027 1.91125 D1 -1.04756 0.00005 -0.00002 0.00054 0.00052 -1.04705 D2 3.14153 0.00000 0.00000 0.00016 0.00016 -3.14150 D3 1.04713 -0.00002 0.00001 -0.00036 -0.00036 1.04677 D4 1.04700 0.00002 -0.00002 0.00014 0.00013 1.04713 D5 -1.04709 -0.00003 0.00000 -0.00023 -0.00023 -1.04732 D6 -3.14149 -0.00006 0.00001 -0.00075 -0.00075 3.14095 D7 3.14120 0.00005 -0.00003 0.00053 0.00050 -3.14148 D8 1.04711 0.00000 -0.00001 0.00015 0.00014 1.04725 D9 -1.04729 -0.00003 0.00000 -0.00037 -0.00037 -1.04766 D10 1.04580 -0.00001 0.00004 -0.00036 -0.00032 1.04548 D11 3.13995 -0.00002 0.00003 -0.00034 -0.00031 3.13963 D12 -1.04868 0.00000 0.00004 0.00009 0.00013 -1.04855 D13 3.14020 -0.00002 0.00003 -0.00048 -0.00045 3.13975 D14 -1.04883 -0.00003 0.00002 -0.00046 -0.00045 -1.04928 D15 1.04572 -0.00001 0.00003 -0.00004 0.00000 1.04572 D16 -1.04894 0.00003 0.00002 0.00019 0.00021 -1.04873 D17 1.04521 0.00002 0.00001 0.00020 0.00022 1.04542 D18 3.13976 0.00004 0.00003 0.00063 0.00066 3.14042 D19 3.14105 -0.00003 -0.00001 -0.00016 -0.00017 3.14089 D20 1.04620 0.00002 -0.00005 0.00038 0.00033 1.04653 D21 -1.04815 0.00003 -0.00005 0.00038 0.00033 -1.04782 D22 -1.04732 -0.00003 0.00002 -0.00021 -0.00019 -1.04751 D23 3.14101 0.00002 -0.00002 0.00033 0.00031 3.14132 D24 1.04666 0.00003 -0.00003 0.00034 0.00031 1.04697 D25 1.04694 -0.00002 0.00002 -0.00012 -0.00010 1.04683 D26 -1.04792 0.00002 -0.00002 0.00042 0.00040 -1.04752 D27 3.14091 0.00003 -0.00003 0.00042 0.00039 3.14131 D28 -1.04744 0.00001 0.00000 0.00008 0.00008 -1.04737 D29 1.04773 -0.00008 0.00006 -0.00104 -0.00099 1.04674 D30 -3.14140 0.00000 0.00004 -0.00035 -0.00031 3.14147 D31 1.04678 0.00002 -0.00002 0.00019 0.00017 1.04695 D32 -3.14124 -0.00007 0.00004 -0.00093 -0.00089 3.14105 D33 -1.04718 0.00000 0.00002 -0.00024 -0.00022 -1.04740 D34 3.14142 0.00005 -0.00001 0.00054 0.00053 -3.14124 D35 -1.04660 -0.00004 0.00004 -0.00058 -0.00054 -1.04713 D36 1.04746 0.00003 0.00003 0.00011 0.00014 1.04760 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.006600 0.001800 NO RMS Displacement 0.001830 0.001200 NO Predicted change in Energy=-1.301371D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492523 -0.127615 0.225577 2 1 0 0.601104 -0.122663 0.234271 3 1 0 -0.852069 0.905322 0.234276 4 1 0 -0.852370 -0.636309 1.124490 5 6 0 -0.492128 -0.127876 -2.740476 6 1 0 0.601512 -0.121659 -2.747836 7 1 0 -0.850332 -0.637834 -3.639343 8 1 0 -0.853127 0.904517 -2.750057 9 6 0 -2.914104 -0.983417 -1.257229 10 1 0 -3.288815 -1.496532 -2.147420 11 1 0 -3.287967 -1.497470 -0.367180 12 1 0 -3.287356 0.044624 -1.256856 13 6 0 -0.491763 -2.696136 -1.257614 14 1 0 0.601904 -2.705445 -1.257892 15 1 0 -0.851173 -3.220005 -0.367356 16 1 0 -0.851011 -3.220344 -2.147760 17 15 0 -1.097870 -0.983861 -1.257481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093673 0.000000 3 H 1.093759 1.780018 0.000000 4 H 1.093756 1.780143 1.780199 0.000000 5 C 2.966054 3.169276 3.169575 3.914875 0.000000 6 H 3.168302 2.982108 3.472835 4.168159 1.093683 7 H 3.914838 4.168568 4.169683 4.763834 1.093768 8 H 3.170131 3.475069 2.984333 4.169684 1.093731 9 C 2.965664 3.914353 3.169213 3.169198 2.966132 10 H 3.914626 4.763554 4.168826 4.169130 3.169604 11 H 3.168970 4.168539 3.474013 2.983088 3.914721 12 H 3.168338 4.167921 2.982431 3.473274 3.169256 13 C 2.965999 3.169044 3.914851 3.169755 2.965609 14 H 3.169173 2.982837 4.168722 3.474476 3.168410 15 H 3.169081 3.473412 4.168967 2.983470 3.914316 16 H 3.914871 4.168733 4.763950 4.169516 3.169143 17 P 1.816333 2.419401 2.419663 2.419680 1.816289 6 7 8 9 10 6 H 0.000000 7 H 1.780189 0.000000 8 H 1.780173 1.780360 0.000000 9 C 3.914601 3.170655 3.168668 0.000000 10 H 4.169583 2.984861 3.472864 1.093680 0.000000 11 H 4.763238 4.169903 4.168464 1.093715 1.780241 12 H 4.168209 3.475785 2.982371 1.093702 1.779963 13 C 3.169218 3.168250 3.914418 2.966672 3.170852 14 H 2.982597 3.472075 4.168392 3.915060 4.170183 15 H 4.168540 4.168153 4.763291 3.170155 3.475785 16 H 3.474445 2.982311 4.168602 3.170685 2.985702 17 P 2.419184 2.419560 2.419432 1.816235 2.419724 11 12 13 14 15 11 H 0.000000 12 H 1.780331 0.000000 13 C 3.169926 3.914984 0.000000 14 H 4.169373 4.763320 1.093707 0.000000 15 H 2.984140 4.169411 1.093697 1.780242 0.000000 16 H 3.475272 4.170072 1.093715 1.779873 1.780403 17 P 2.419289 2.419014 1.816384 2.419314 2.419405 16 17 16 H 0.000000 17 P 2.419792 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 -0.663425 -1.390483 0.961740 2 1 0 0.137011 -1.860784 1.539875 3 1 0 -1.436041 -1.034975 1.649481 4 1 0 -1.101007 -2.134924 0.290447 5 6 0 0.722569 1.226557 1.127862 6 1 0 1.529898 0.770674 1.707978 7 1 0 1.126638 2.067531 0.557058 8 1 0 -0.042314 1.598700 1.815402 9 6 0 -1.340490 0.769961 -0.953784 10 1 0 -0.951114 1.609634 -1.536426 11 1 0 -1.781661 0.038190 -1.636493 12 1 0 -2.116943 1.137626 -0.276933 13 6 0 1.281437 -0.606098 -1.135736 14 1 0 2.093042 -1.071409 -0.569188 15 1 0 0.855614 -1.346183 -1.819201 16 1 0 1.687605 0.224716 -1.719678 17 15 0 -0.000084 0.000106 -0.000188 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091502 3.3080493 3.3075039 Standard basis: 6-31+G(d,p) (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 268 primitive gaussians, 159 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6397700294 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=83195567. SCF Done: E(RB3LYP) = -500.828825099 A.U. after 11 cycles Convg = 0.7099D-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 0.000095581 0.000232714 0.000323406 2 1 -0.000028870 -0.000066096 -0.000063182 3 1 -0.000069708 -0.000110539 -0.000147651 4 1 0.000015864 -0.000059927 -0.000134396 5 6 -0.000021740 0.000121625 -0.000208388 6 1 -0.000037723 -0.000000363 0.000008831 7 1 -0.000000180 -0.000059552 0.000129782 8 1 -0.000006623 -0.000112160 0.000125843 9 6 -0.000334553 -0.000007212 -0.000019761 10 1 0.000120832 -0.000064733 0.000014780 11 1 0.000044114 0.000058185 -0.000009157 12 1 0.000084159 -0.000038435 0.000082854 13 6 0.000078309 -0.000299350 0.000011172 14 1 -0.000042050 0.000121579 0.000077670 15 1 0.000029392 0.000144870 -0.000030423 16 1 -0.000102963 0.000149465 0.000019107 17 15 0.000176158 -0.000010072 -0.000180487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334553 RMS 0.000120242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000196812 RMS 0.000074169 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 Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.51D-05 DEPred=-1.30D-05 R= 1.16D+00 SS= 1.41D+00 RLast= 1.00D-02 DXNew= 8.4853D-01 3.0059D-02 Trust test= 1.16D+00 RLast= 1.00D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04594 0.04604 0.04604 0.04606 0.08278 Eigenvalues --- 0.08313 0.08382 0.08430 0.08496 0.08496 Eigenvalues --- 0.08496 0.08497 0.08498 0.08499 0.08597 Eigenvalues --- 0.11389 0.15963 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16214 0.16252 0.17166 0.25335 Eigenvalues --- 0.36085 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37237 0.37715 0.64818 0.64822 0.65253 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.23105004D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28004 -0.28004 Iteration 1 RMS(Cart)= 0.00084529 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06674 -0.00003 -0.00038 0.00017 -0.00021 2.06654 R2 2.06691 -0.00009 -0.00030 -0.00008 -0.00038 2.06652 R3 2.06690 -0.00008 -0.00032 -0.00003 -0.00035 2.06655 R4 3.43237 -0.00002 -0.00016 0.00038 0.00022 3.43259 R5 2.06676 -0.00003 -0.00037 0.00018 -0.00019 2.06657 R6 2.06692 -0.00009 -0.00031 -0.00007 -0.00038 2.06654 R7 2.06685 -0.00011 -0.00032 -0.00012 -0.00045 2.06641 R8 3.43229 -0.00009 -0.00016 0.00023 0.00007 3.43236 R9 2.06676 -0.00002 -0.00039 0.00022 -0.00017 2.06658 R10 2.06682 -0.00006 -0.00035 0.00006 -0.00030 2.06653 R11 2.06680 -0.00006 -0.00035 0.00006 -0.00028 2.06651 R12 3.43219 0.00009 -0.00022 0.00063 0.00040 3.43259 R13 2.06681 -0.00005 -0.00033 0.00007 -0.00026 2.06655 R14 2.06679 -0.00010 -0.00034 -0.00010 -0.00044 2.06634 R15 2.06682 -0.00005 -0.00033 0.00009 -0.00024 2.06658 R16 3.43247 -0.00012 -0.00015 0.00016 0.00001 3.43248 A1 1.90114 0.00015 0.00047 0.00093 0.00140 1.90254 A2 1.90134 0.00008 0.00049 0.00016 0.00065 1.90199 A3 1.91972 -0.00006 -0.00064 0.00004 -0.00061 1.91912 A4 1.90132 0.00016 0.00048 0.00086 0.00134 1.90266 A5 1.91999 -0.00020 -0.00045 -0.00118 -0.00163 1.91836 A6 1.92001 -0.00012 -0.00031 -0.00077 -0.00109 1.91892 A7 1.90139 0.00005 0.00043 0.00009 0.00052 1.90191 A8 1.90141 0.00006 0.00046 0.00005 0.00051 1.90192 A9 1.91949 0.00002 -0.00065 0.00068 0.00003 1.91951 A10 1.90160 0.00015 0.00052 0.00078 0.00130 1.90289 A11 1.91990 -0.00012 -0.00024 -0.00066 -0.00090 1.91899 A12 1.91976 -0.00016 -0.00048 -0.00093 -0.00141 1.91835 A13 1.90154 0.00007 0.00057 0.00013 0.00070 1.90225 A14 1.90112 0.00014 0.00050 0.00084 0.00134 1.90246 A15 1.92025 -0.00015 -0.00055 -0.00068 -0.00123 1.91903 A16 1.90165 0.00001 0.00054 -0.00048 0.00006 1.90172 A17 1.91966 0.00000 -0.00058 0.00043 -0.00015 1.91951 A18 1.91931 -0.00008 -0.00045 -0.00024 -0.00069 1.91862 A19 1.90153 0.00008 0.00050 0.00008 0.00058 1.90211 A20 1.90093 0.00019 0.00037 0.00137 0.00173 1.90266 A21 1.91952 -0.00010 -0.00050 -0.00037 -0.00088 1.91865 A22 1.90177 0.00014 0.00052 0.00062 0.00113 1.90291 A23 1.91965 -0.00009 -0.00044 -0.00048 -0.00092 1.91873 A24 1.92013 -0.00020 -0.00041 -0.00118 -0.00159 1.91854 A25 1.91066 0.00000 -0.00021 0.00028 0.00007 1.91073 A26 1.91033 0.00001 0.00002 -0.00010 -0.00008 1.91025 A27 1.91054 -0.00002 0.00007 -0.00017 -0.00010 1.91043 A28 1.91081 -0.00002 0.00018 -0.00024 -0.00006 1.91075 A29 1.91020 0.00005 -0.00013 0.00059 0.00046 1.91066 A30 1.91125 -0.00003 0.00007 -0.00036 -0.00029 1.91097 D1 -1.04705 -0.00003 0.00014 -0.00041 -0.00026 -1.04731 D2 -3.14150 -0.00002 0.00004 -0.00023 -0.00018 3.14150 D3 1.04677 0.00002 -0.00010 0.00038 0.00028 1.04706 D4 1.04713 -0.00001 0.00004 0.00002 0.00006 1.04718 D5 -1.04732 0.00001 -0.00007 0.00020 0.00014 -1.04719 D6 3.14095 0.00004 -0.00021 0.00081 0.00060 3.14155 D7 -3.14148 -0.00001 0.00014 -0.00014 0.00000 -3.14148 D8 1.04725 0.00000 0.00004 0.00004 0.00008 1.04733 D9 -1.04766 0.00004 -0.00010 0.00065 0.00055 -1.04711 D10 1.04548 0.00000 -0.00009 0.00004 -0.00005 1.04543 D11 3.13963 0.00000 -0.00009 -0.00005 -0.00014 3.13949 D12 -1.04855 -0.00001 0.00004 -0.00028 -0.00025 -1.04880 D13 3.13975 0.00000 -0.00013 0.00017 0.00004 3.13979 D14 -1.04928 0.00000 -0.00013 0.00007 -0.00005 -1.04933 D15 1.04572 -0.00001 0.00000 -0.00016 -0.00016 1.04556 D16 -1.04873 0.00001 0.00006 0.00013 0.00019 -1.04855 D17 1.04542 0.00001 0.00006 0.00004 0.00010 1.04552 D18 3.14042 0.00000 0.00018 -0.00019 -0.00001 3.14041 D19 3.14089 0.00002 -0.00005 0.00042 0.00038 3.14126 D20 1.04653 0.00002 0.00009 0.00028 0.00037 1.04691 D21 -1.04782 -0.00001 0.00009 -0.00007 0.00002 -1.04780 D22 -1.04751 0.00002 -0.00005 0.00043 0.00038 -1.04712 D23 3.14132 0.00002 0.00009 0.00029 0.00038 -3.14148 D24 1.04697 -0.00001 0.00009 -0.00006 0.00003 1.04700 D25 1.04683 -0.00001 -0.00003 -0.00004 -0.00007 1.04676 D26 -1.04752 -0.00001 0.00011 -0.00018 -0.00007 -1.04759 D27 3.14131 -0.00004 0.00011 -0.00053 -0.00042 3.14088 D28 -1.04737 0.00001 0.00002 0.00002 0.00005 -1.04732 D29 1.04674 0.00003 -0.00028 0.00063 0.00035 1.04709 D30 3.14147 0.00002 -0.00009 0.00047 0.00039 -3.14133 D31 1.04695 -0.00002 0.00005 -0.00041 -0.00036 1.04658 D32 3.14105 0.00000 -0.00025 0.00019 -0.00006 3.14099 D33 -1.04740 0.00000 -0.00006 0.00004 -0.00002 -1.04743 D34 -3.14124 -0.00003 0.00015 -0.00069 -0.00055 3.14140 D35 -1.04713 -0.00001 -0.00015 -0.00009 -0.00024 -1.04737 D36 1.04760 -0.00002 0.00004 -0.00024 -0.00021 1.04739 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.002631 0.001800 NO RMS Displacement 0.000846 0.001200 YES Predicted change in Energy=-1.754002D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492256 -0.127677 0.225612 2 1 0 0.601267 -0.123115 0.233844 3 1 0 -0.852796 0.904710 0.232938 4 1 0 -0.852502 -0.637260 1.123636 5 6 0 -0.492009 -0.127670 -2.740642 6 1 0 0.601529 -0.121219 -2.748067 7 1 0 -0.850623 -0.638163 -3.638797 8 1 0 -0.853671 0.904254 -2.748689 9 6 0 -2.913983 -0.983538 -1.257293 10 1 0 -3.287423 -1.497100 -2.147648 11 1 0 -3.287565 -1.497320 -0.367162 12 1 0 -3.286529 0.044598 -1.256719 13 6 0 -0.491823 -2.696302 -1.257385 14 1 0 0.601714 -2.704906 -1.257324 15 1 0 -0.851688 -3.218911 -0.366858 16 1 0 -0.852197 -3.219205 -2.147687 17 15 0 -1.097534 -0.983880 -1.257644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093564 0.000000 3 H 1.093556 1.780652 0.000000 4 H 1.093571 1.780314 1.780734 0.000000 5 C 2.966254 3.169044 3.168305 3.914369 0.000000 6 H 3.168466 2.981911 3.471884 4.167804 1.093583 7 H 3.914420 4.167806 4.167829 4.762433 1.093567 8 H 3.168907 3.473879 2.981628 4.167874 1.093495 9 C 2.965850 3.914179 3.167769 3.168349 2.966276 10 H 3.914159 4.762484 4.166929 4.167669 3.168804 11 H 3.168762 4.168053 3.472459 2.981898 3.914650 12 H 3.167798 4.167117 2.980257 3.472104 3.168760 13 C 2.965993 3.168580 3.913905 3.168439 2.966129 14 H 3.168277 2.981481 4.167230 3.472589 3.168377 15 H 3.167955 3.472157 4.167014 2.981022 3.914076 16 H 3.914032 4.167736 4.761728 4.167492 3.168425 17 P 1.816451 2.418963 2.418368 2.418818 1.816326 6 7 8 9 10 6 H 0.000000 7 H 1.780275 0.000000 8 H 1.780226 1.780830 0.000000 9 C 3.914694 3.169905 3.167476 0.000000 10 H 4.168633 2.983168 3.471441 1.093589 0.000000 11 H 4.763131 4.168985 4.166902 1.093558 1.780486 12 H 4.167566 3.474780 2.980567 1.093551 1.780615 13 C 3.169953 3.167932 3.913941 2.966551 3.169548 14 H 2.982910 3.471616 4.167536 3.914490 4.168556 15 H 4.168655 4.167234 4.761682 3.169042 3.473996 16 H 3.474376 2.980803 4.167028 3.168907 2.982611 17 P 2.419165 2.418755 2.418209 1.816449 2.418908 11 12 13 14 15 11 H 0.000000 12 H 1.780119 0.000000 13 C 3.169579 3.914450 0.000000 14 H 4.168590 4.762164 1.093571 0.000000 15 H 2.982846 4.167828 1.093463 1.780311 0.000000 16 H 3.473640 4.167997 1.093588 1.780760 1.780829 17 P 2.419259 2.418566 1.816391 2.418548 2.418533 16 17 16 H 0.000000 17 P 2.418480 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 -0.476900 -0.960409 1.465951 2 1 0 0.414599 -1.246833 2.030817 3 1 0 -1.128167 -0.361054 2.108204 4 1 0 -1.010991 -1.864920 1.161807 5 6 0 0.885799 1.498355 0.519276 6 1 0 1.783857 1.225844 1.080659 7 1 0 1.178401 2.081882 -0.358090 8 1 0 0.240830 2.110514 1.155679 9 6 0 -1.489908 0.468174 -0.927630 10 1 0 -1.212001 1.047534 -1.812529 11 1 0 -2.029879 -0.428442 -1.244459 12 1 0 -2.146470 1.074111 -0.297059 13 6 0 1.080964 -1.006330 -1.057552 14 1 0 1.980719 -1.292520 -0.505797 15 1 0 0.555072 -1.911191 -1.374292 16 1 0 1.372748 -0.435019 -1.943215 17 15 0 0.000103 0.000090 -0.000133 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091166 3.3086964 3.3080562 Standard basis: 6-31+G(d,p) (6D, 7F) There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 268 primitive gaussians, 159 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6582908316 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=83195567. SCF Done: E(RB3LYP) = -500.828827270 A.U. after 10 cycles Convg = 0.3454D-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 0.000001596 -0.000010822 -0.000028036 2 1 0.000016792 0.000016682 -0.000080010 3 1 0.000020694 0.000036958 0.000101447 4 1 -0.000093418 0.000012373 -0.000018314 5 6 0.000056254 0.000021377 -0.000044282 6 1 0.000007783 -0.000023044 0.000099005 7 1 -0.000095942 0.000040128 0.000006501 8 1 -0.000050347 0.000065928 -0.000099527 9 6 -0.000059869 0.000005116 -0.000051078 10 1 0.000041893 0.000040527 -0.000032781 11 1 0.000079645 -0.000024791 0.000055155 12 1 -0.000037701 0.000050853 -0.000036015 13 6 -0.000048943 0.000245146 -0.000052681 14 1 0.000030927 -0.000050914 -0.000039838 15 1 -0.000039067 -0.000124944 0.000029063 16 1 0.000035185 -0.000085059 0.000027336 17 15 0.000134519 -0.000215514 0.000164056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245146 RMS 0.000075127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000160286 RMS 0.000051812 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -2.17D-06 DEPred=-1.75D-06 R= 1.24D+00 SS= 1.41D+00 RLast= 5.55D-03 DXNew= 8.4853D-01 1.6656D-02 Trust test= 1.24D+00 RLast= 5.55D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.04587 0.04604 0.04604 0.04606 0.07441 Eigenvalues --- 0.08317 0.08373 0.08451 0.08501 0.08503 Eigenvalues --- 0.08504 0.08505 0.08506 0.08508 0.08662 Eigenvalues --- 0.09675 0.15691 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16090 0.16239 0.16454 0.23255 0.25619 Eigenvalues --- 0.36769 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37235 Eigenvalues --- 0.37682 0.38770 0.64817 0.64869 0.65416 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-4.45659038D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.63484 0.49479 -0.12963 Iteration 1 RMS(Cart)= 0.00029227 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06654 0.00002 -0.00010 0.00011 0.00001 2.06655 R2 2.06652 0.00003 0.00000 0.00003 0.00003 2.06655 R3 2.06655 0.00001 -0.00002 0.00001 -0.00001 2.06654 R4 3.43259 -0.00001 -0.00016 0.00018 0.00002 3.43261 R5 2.06657 0.00001 -0.00010 0.00010 0.00000 2.06657 R6 2.06654 0.00001 0.00000 -0.00001 -0.00001 2.06653 R7 2.06641 0.00008 0.00001 0.00008 0.00009 2.06650 R8 3.43236 0.00005 -0.00010 0.00017 0.00007 3.43243 R9 2.06658 -0.00001 -0.00012 0.00010 -0.00002 2.06656 R10 2.06653 0.00003 -0.00006 0.00008 0.00003 2.06655 R11 2.06651 0.00006 -0.00006 0.00014 0.00008 2.06659 R12 3.43259 -0.00002 -0.00025 0.00027 0.00002 3.43261 R13 2.06655 0.00003 -0.00006 0.00009 0.00003 2.06658 R14 2.06634 0.00010 0.00000 0.00013 0.00013 2.06648 R15 2.06658 0.00000 -0.00006 0.00005 -0.00001 2.06657 R16 3.43248 0.00001 -0.00007 0.00010 0.00002 3.43251 A1 1.90254 -0.00003 -0.00029 0.00029 -0.00001 1.90254 A2 1.90199 0.00010 -0.00001 0.00048 0.00047 1.90246 A3 1.91912 -0.00009 -0.00008 -0.00032 -0.00040 1.91872 A4 1.90266 -0.00006 -0.00027 0.00011 -0.00016 1.90250 A5 1.91836 0.00016 0.00039 0.00008 0.00047 1.91882 A6 1.91892 -0.00007 0.00025 -0.00062 -0.00037 1.91856 A7 1.90191 0.00010 0.00001 0.00046 0.00046 1.90237 A8 1.90192 0.00002 0.00003 0.00018 0.00020 1.90212 A9 1.91951 -0.00014 -0.00031 -0.00018 -0.00050 1.91901 A10 1.90289 -0.00008 -0.00023 -0.00004 -0.00027 1.90263 A11 1.91899 -0.00004 0.00022 -0.00049 -0.00027 1.91872 A12 1.91835 0.00013 0.00029 0.00008 0.00037 1.91873 A13 1.90225 0.00009 0.00001 0.00040 0.00040 1.90265 A14 1.90246 -0.00001 -0.00026 0.00029 0.00003 1.90249 A15 1.91903 -0.00005 0.00019 -0.00049 -0.00030 1.91873 A16 1.90172 0.00005 0.00023 0.00000 0.00023 1.90195 A17 1.91951 -0.00013 -0.00021 -0.00029 -0.00050 1.91901 A18 1.91862 0.00005 0.00004 0.00010 0.00015 1.91877 A19 1.90211 -0.00004 0.00002 -0.00006 -0.00004 1.90208 A20 1.90266 -0.00008 -0.00046 0.00026 -0.00020 1.90246 A21 1.91865 0.00004 0.00009 0.00002 0.00010 1.91875 A22 1.90291 -0.00011 -0.00017 -0.00018 -0.00035 1.90256 A23 1.91873 0.00008 0.00013 0.00009 0.00023 1.91895 A24 1.91854 0.00011 0.00039 -0.00014 0.00025 1.91879 A25 1.91073 0.00001 -0.00012 0.00017 0.00004 1.91078 A26 1.91025 0.00001 0.00004 -0.00002 0.00002 1.91027 A27 1.91043 0.00000 0.00007 0.00003 0.00010 1.91053 A28 1.91075 -0.00005 0.00010 -0.00040 -0.00029 1.91046 A29 1.91066 0.00002 -0.00023 0.00034 0.00011 1.91077 A30 1.91097 0.00001 0.00014 -0.00013 0.00001 1.91098 D1 -1.04731 -0.00002 0.00016 -0.00034 -0.00017 -1.04748 D2 3.14150 0.00003 0.00009 0.00006 0.00014 -3.14154 D3 1.04706 0.00001 -0.00015 0.00020 0.00005 1.04711 D4 1.04718 -0.00002 0.00000 -0.00013 -0.00014 1.04705 D5 -1.04719 0.00003 -0.00008 0.00026 0.00018 -1.04701 D6 3.14155 0.00001 -0.00032 0.00041 0.00009 -3.14154 D7 -3.14148 -0.00004 0.00006 -0.00034 -0.00027 3.14143 D8 1.04733 0.00001 -0.00001 0.00005 0.00004 1.04737 D9 -1.04711 -0.00001 -0.00025 0.00020 -0.00005 -1.04716 D10 1.04543 0.00002 -0.00002 0.00016 0.00014 1.04557 D11 3.13949 0.00000 0.00001 0.00000 0.00001 3.13950 D12 -1.04880 -0.00001 0.00011 -0.00019 -0.00008 -1.04888 D13 3.13979 0.00003 -0.00007 0.00030 0.00023 3.14002 D14 -1.04933 0.00002 -0.00004 0.00014 0.00010 -1.04923 D15 1.04556 0.00001 0.00006 -0.00005 0.00001 1.04557 D16 -1.04855 -0.00001 -0.00004 0.00001 -0.00004 -1.04858 D17 1.04552 -0.00002 -0.00001 -0.00016 -0.00016 1.04535 D18 3.14041 -0.00003 0.00009 -0.00035 -0.00026 3.14016 D19 3.14126 -0.00001 -0.00016 0.00006 -0.00010 3.14116 D20 1.04691 0.00000 -0.00009 0.00010 0.00001 1.04692 D21 -1.04780 0.00000 0.00003 0.00001 0.00004 -1.04776 D22 -1.04712 -0.00001 -0.00016 0.00006 -0.00011 -1.04723 D23 -3.14148 0.00000 -0.00010 0.00010 0.00000 -3.14148 D24 1.04700 0.00000 0.00003 0.00001 0.00003 1.04703 D25 1.04676 0.00000 0.00001 -0.00006 -0.00004 1.04672 D26 -1.04759 0.00001 0.00008 -0.00001 0.00007 -1.04753 D27 3.14088 0.00001 0.00021 -0.00011 0.00010 3.14098 D28 -1.04732 -0.00001 -0.00001 -0.00009 -0.00009 -1.04741 D29 1.04709 0.00001 -0.00026 0.00035 0.00009 1.04718 D30 -3.14133 -0.00003 -0.00018 0.00000 -0.00018 -3.14151 D31 1.04658 0.00001 0.00015 -0.00009 0.00007 1.04665 D32 3.14099 0.00004 -0.00009 0.00035 0.00025 3.14125 D33 -1.04743 -0.00001 -0.00002 -0.00001 -0.00003 -1.04745 D34 3.14140 0.00000 0.00027 -0.00033 -0.00007 3.14133 D35 -1.04737 0.00002 0.00002 0.00010 0.00012 -1.04725 D36 1.04739 -0.00002 0.00009 -0.00025 -0.00016 1.04723 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.000921 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-4.536339D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0936 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0936 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0936 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8165 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0936 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0936 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0935 -DE/DX = 0.0001 ! ! R8 R(5,17) 1.8163 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0936 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0936 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0936 -DE/DX = 0.0001 ! ! R12 R(9,17) 1.8164 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0936 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0935 -DE/DX = 0.0001 ! ! R15 R(13,16) 1.0936 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8164 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0076 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.976 -DE/DX = 0.0001 ! ! A3 A(2,1,17) 109.9574 -DE/DX = -0.0001 ! ! A4 A(3,1,4) 109.0144 -DE/DX = -0.0001 ! ! A5 A(3,1,17) 109.9137 -DE/DX = 0.0002 ! ! A6 A(4,1,17) 109.9463 -DE/DX = -0.0001 ! ! A7 A(6,5,7) 108.9713 -DE/DX = 0.0001 ! ! A8 A(6,5,8) 108.9722 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9798 -DE/DX = -0.0001 ! ! A10 A(7,5,8) 109.0278 -DE/DX = -0.0001 ! ! A11 A(7,5,17) 109.9502 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9135 -DE/DX = 0.0001 ! ! A13 A(10,9,11) 108.9906 -DE/DX = 0.0001 ! ! A14 A(10,9,12) 109.0027 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9522 -DE/DX = 0.0 ! ! A16 A(11,9,12) 108.9603 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9798 -DE/DX = -0.0001 ! ! A18 A(12,9,17) 109.9288 -DE/DX = 0.0001 ! ! A19 A(14,13,15) 108.9832 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0145 -DE/DX = -0.0001 ! ! A21 A(14,13,17) 109.9303 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0286 -DE/DX = -0.0001 ! ! A23 A(15,13,17) 109.9349 -DE/DX = 0.0001 ! ! A24 A(16,13,17) 109.9243 -DE/DX = 0.0001 ! ! A25 A(1,17,5) 109.4769 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4494 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4597 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4782 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4728 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4903 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -60.0064 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -180.0051 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 59.9919 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 59.9992 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -59.9994 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -180.0024 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 180.0064 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.0077 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -59.9953 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.8987 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 179.8797 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -60.0917 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.8967 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.1223 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 59.9063 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0773 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 59.9037 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 179.9323 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 179.9812 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 59.9833 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0346 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -59.9957 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -179.9936 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9885 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 59.9752 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.0227 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9595 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -60.007 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 59.9939 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -179.9849 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 59.9648 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 179.9657 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.0131 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 179.9891 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -60.01 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 60.0112 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492256 -0.127677 0.225612 2 1 0 0.601267 -0.123115 0.233844 3 1 0 -0.852796 0.904710 0.232938 4 1 0 -0.852502 -0.637260 1.123636 5 6 0 -0.492009 -0.127670 -2.740642 6 1 0 0.601529 -0.121219 -2.748067 7 1 0 -0.850623 -0.638163 -3.638797 8 1 0 -0.853671 0.904254 -2.748689 9 6 0 -2.913983 -0.983538 -1.257293 10 1 0 -3.287423 -1.497100 -2.147648 11 1 0 -3.287565 -1.497320 -0.367162 12 1 0 -3.286529 0.044598 -1.256719 13 6 0 -0.491823 -2.696302 -1.257385 14 1 0 0.601714 -2.704906 -1.257324 15 1 0 -0.851688 -3.218911 -0.366858 16 1 0 -0.852197 -3.219205 -2.147687 17 15 0 -1.097534 -0.983880 -1.257644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093564 0.000000 3 H 1.093556 1.780652 0.000000 4 H 1.093571 1.780314 1.780734 0.000000 5 C 2.966254 3.169044 3.168305 3.914369 0.000000 6 H 3.168466 2.981911 3.471884 4.167804 1.093583 7 H 3.914420 4.167806 4.167829 4.762433 1.093567 8 H 3.168907 3.473879 2.981628 4.167874 1.093495 9 C 2.965850 3.914179 3.167769 3.168349 2.966276 10 H 3.914159 4.762484 4.166929 4.167669 3.168804 11 H 3.168762 4.168053 3.472459 2.981898 3.914650 12 H 3.167798 4.167117 2.980257 3.472104 3.168760 13 C 2.965993 3.168580 3.913905 3.168439 2.966129 14 H 3.168277 2.981481 4.167230 3.472589 3.168377 15 H 3.167955 3.472157 4.167014 2.981022 3.914076 16 H 3.914032 4.167736 4.761728 4.167492 3.168425 17 P 1.816451 2.418963 2.418368 2.418818 1.816326 6 7 8 9 10 6 H 0.000000 7 H 1.780275 0.000000 8 H 1.780226 1.780830 0.000000 9 C 3.914694 3.169905 3.167476 0.000000 10 H 4.168633 2.983168 3.471441 1.093589 0.000000 11 H 4.763131 4.168985 4.166902 1.093558 1.780486 12 H 4.167566 3.474780 2.980567 1.093551 1.780615 13 C 3.169953 3.167932 3.913941 2.966551 3.169548 14 H 2.982910 3.471616 4.167536 3.914490 4.168556 15 H 4.168655 4.167234 4.761682 3.169042 3.473996 16 H 3.474376 2.980803 4.167028 3.168907 2.982611 17 P 2.419165 2.418755 2.418209 1.816449 2.418908 11 12 13 14 15 11 H 0.000000 12 H 1.780119 0.000000 13 C 3.169579 3.914450 0.000000 14 H 4.168590 4.762164 1.093571 0.000000 15 H 2.982846 4.167828 1.093463 1.780311 0.000000 16 H 3.473640 4.167997 1.093588 1.780760 1.780829 17 P 2.419259 2.418566 1.816391 2.418548 2.418533 16 17 16 H 0.000000 17 P 2.418480 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 -0.476900 -0.960409 1.465951 2 1 0 0.414599 -1.246833 2.030817 3 1 0 -1.128167 -0.361054 2.108204 4 1 0 -1.010991 -1.864920 1.161807 5 6 0 0.885799 1.498355 0.519276 6 1 0 1.783857 1.225844 1.080659 7 1 0 1.178401 2.081882 -0.358090 8 1 0 0.240830 2.110514 1.155679 9 6 0 -1.489908 0.468174 -0.927630 10 1 0 -1.212001 1.047534 -1.812529 11 1 0 -2.029879 -0.428442 -1.244459 12 1 0 -2.146470 1.074111 -0.297059 13 6 0 1.080964 -1.006330 -1.057552 14 1 0 1.980719 -1.292520 -0.505797 15 1 0 0.555072 -1.911191 -1.374292 16 1 0 1.372748 -0.435019 -1.943215 17 15 0 0.000103 0.000090 -0.000133 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3091166 3.3086964 3.3080562 ********************************************************************** 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) (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 -- -77.34562 -10.37801 -10.37801 -10.37798 -10.37797 Alpha occ. eigenvalues -- -6.81055 -4.97214 -4.97213 -4.97213 -0.99485 Alpha occ. eigenvalues -- -0.89284 -0.89283 -0.89279 -0.73498 -0.63572 Alpha occ. eigenvalues -- -0.63568 -0.63563 -0.60420 -0.60416 -0.58062 Alpha occ. eigenvalues -- -0.58056 -0.58052 -0.54143 -0.54136 -0.54131 Alpha virt. eigenvalues -- -0.15605 -0.12451 -0.12447 -0.12444 -0.11007 Alpha virt. eigenvalues -- -0.11006 -0.11005 -0.09939 -0.06485 -0.06484 Alpha virt. eigenvalues -- -0.05427 -0.05422 -0.05420 -0.04237 -0.04235 Alpha virt. eigenvalues -- -0.03151 -0.03149 -0.03149 -0.02944 -0.02941 Alpha virt. eigenvalues -- -0.02939 0.00278 0.02066 0.02069 0.02074 Alpha virt. eigenvalues -- 0.03229 0.07223 0.07225 0.07228 0.09210 Alpha virt. eigenvalues -- 0.09219 0.09219 0.17723 0.17728 0.17731 Alpha virt. eigenvalues -- 0.25403 0.26508 0.26512 0.26518 0.33956 Alpha virt. eigenvalues -- 0.33960 0.38379 0.47927 0.47930 0.47931 Alpha virt. eigenvalues -- 0.56354 0.59139 0.59140 0.61065 0.61076 Alpha virt. eigenvalues -- 0.61082 0.63228 0.63236 0.63238 0.75180 Alpha virt. eigenvalues -- 0.75183 0.75186 0.78257 0.78265 0.78272 Alpha virt. eigenvalues -- 0.80684 0.80686 0.80700 0.81989 0.81994 Alpha virt. eigenvalues -- 0.94605 0.97290 0.97294 0.97296 1.11642 Alpha virt. eigenvalues -- 1.11653 1.11668 1.23494 1.23498 1.23504 Alpha virt. eigenvalues -- 1.29168 1.30545 1.30548 1.51664 1.51686 Alpha virt. eigenvalues -- 1.51699 1.79317 1.85135 1.85138 1.85139 Alpha virt. eigenvalues -- 1.85152 1.90423 1.90426 1.90695 1.90703 Alpha virt. eigenvalues -- 1.90707 1.95266 1.95271 1.95281 2.00949 Alpha virt. eigenvalues -- 2.00963 2.00975 2.14651 2.14666 2.14682 Alpha virt. eigenvalues -- 2.19827 2.19836 2.20856 2.20867 2.20874 Alpha virt. eigenvalues -- 2.42020 2.47874 2.47893 2.47908 2.61175 Alpha virt. eigenvalues -- 2.61179 2.65867 2.65885 2.65900 2.67650 Alpha virt. eigenvalues -- 2.67665 2.67683 3.04683 3.05617 3.05625 Alpha virt. eigenvalues -- 3.05634 3.24118 3.24122 3.25198 3.25204 Alpha virt. eigenvalues -- 3.25207 3.26193 3.26201 3.26207 3.35898 Alpha virt. eigenvalues -- 4.28342 4.29182 4.29184 4.29189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.411757 0.373413 0.373371 0.373428 -0.083281 -0.006974 2 H 0.373413 0.459736 -0.017125 -0.017160 -0.007001 0.000726 3 H 0.373371 -0.017125 0.459810 -0.017116 -0.006979 -0.000100 4 H 0.373428 -0.017160 -0.017116 0.459725 0.010145 0.000005 5 C -0.083281 -0.007001 -0.006979 0.010145 5.412068 0.373426 6 H -0.006974 0.000726 -0.000100 0.000005 0.373426 0.459667 7 H 0.010135 0.000005 0.000005 -0.000032 0.373403 -0.017155 8 H -0.006988 -0.000098 0.000726 0.000005 0.373333 -0.017152 9 C -0.083460 0.010148 -0.006993 -0.006990 -0.083418 0.010137 10 H 0.010135 -0.000032 0.000005 0.000005 -0.006953 0.000005 11 H -0.006956 0.000005 -0.000099 0.000726 0.010137 -0.000032 12 H -0.006986 0.000005 0.000728 -0.000099 -0.007019 0.000005 13 C -0.083432 -0.006971 0.010154 -0.006990 -0.083457 -0.006980 14 H -0.006998 0.000727 0.000005 -0.000099 -0.006984 0.000723 15 H -0.006969 -0.000100 0.000005 0.000727 0.010146 0.000005 16 H 0.010145 0.000005 -0.000032 0.000005 -0.006995 -0.000099 17 P 0.290526 -0.015598 -0.015604 -0.015596 0.290294 -0.015595 7 8 9 10 11 12 1 C 0.010135 -0.006988 -0.083460 0.010135 -0.006956 -0.006986 2 H 0.000005 -0.000098 0.010148 -0.000032 0.000005 0.000005 3 H 0.000005 0.000726 -0.006993 0.000005 -0.000099 0.000728 4 H -0.000032 0.000005 -0.006990 0.000005 0.000726 -0.000099 5 C 0.373403 0.373333 -0.083418 -0.006953 0.010137 -0.007019 6 H -0.017155 -0.017152 0.010137 0.000005 -0.000032 0.000005 7 H 0.459701 -0.017096 -0.006989 0.000724 0.000005 -0.000098 8 H -0.017096 0.459784 -0.006991 -0.000100 0.000005 0.000728 9 C -0.006989 -0.006991 5.412158 0.373381 0.373420 0.373333 10 H 0.000724 -0.000100 0.373381 0.459725 -0.017132 -0.017116 11 H 0.000005 0.000005 0.373420 -0.017132 0.459675 -0.017170 12 H -0.000098 0.000728 0.373333 -0.017116 -0.017170 0.459805 13 C -0.006976 0.010150 -0.083333 -0.006981 -0.006992 0.010147 14 H -0.000100 0.000005 0.010146 0.000005 0.000005 -0.000032 15 H 0.000005 -0.000032 -0.007002 -0.000099 0.000724 0.000005 16 H 0.000728 0.000005 -0.006978 0.000725 -0.000099 0.000005 17 P -0.015603 -0.015557 0.290296 -0.015609 -0.015599 -0.015521 13 14 15 16 17 1 C -0.083432 -0.006998 -0.006969 0.010145 0.290526 2 H -0.006971 0.000727 -0.000100 0.000005 -0.015598 3 H 0.010154 0.000005 0.000005 -0.000032 -0.015604 4 H -0.006990 -0.000099 0.000727 0.000005 -0.015596 5 C -0.083457 -0.006984 0.010146 -0.006995 0.290294 6 H -0.006980 0.000723 0.000005 -0.000099 -0.015595 7 H -0.006976 -0.000100 0.000005 0.000728 -0.015603 8 H 0.010150 0.000005 -0.000032 0.000005 -0.015557 9 C -0.083333 0.010146 -0.007002 -0.006978 0.290296 10 H -0.006981 0.000005 -0.000099 0.000725 -0.015609 11 H -0.006992 0.000005 0.000724 -0.000099 -0.015599 12 H 0.010147 -0.000032 0.000005 0.000005 -0.015521 13 C 5.411940 0.373456 0.373405 0.373381 0.290259 14 H 0.373456 0.459738 -0.017162 -0.017124 -0.015622 15 H 0.373405 -0.017162 0.459727 -0.017105 -0.015575 16 H 0.373381 -0.017124 -0.017105 0.459761 -0.015581 17 P 0.290259 -0.015622 -0.015575 -0.015581 13.414013 Mulliken atomic charges: 1 1 C -0.560866 2 H 0.219315 3 H 0.219241 4 H 0.219313 5 C -0.560864 6 H 0.219388 7 H 0.219337 8 H 0.219275 9 C -0.560866 10 H 0.219312 11 H 0.219378 12 H 0.219282 13 C -0.560779 14 H 0.219311 15 H 0.219294 16 H 0.219254 17 P 0.611675 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.097003 5 C 0.097137 9 C 0.097106 13 C 0.097080 17 P 0.611675 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 604.0512 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0007 Z= 0.0002 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.6421 YY= -31.6461 ZZ= -31.6502 XY= 0.0023 XZ= 0.0030 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0040 YY= 0.0001 ZZ= -0.0041 XY= 0.0023 XZ= 0.0030 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5479 YYY= 0.5634 ZZZ= 0.4815 XYY= 0.8641 XXY= 0.3121 XXZ= -0.9467 XZZ= -0.3148 YZZ= -0.8735 YYZ= 0.4647 XYZ= 1.1640 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -247.1432 YYYY= -247.0916 ZZZZ= -247.6974 XXXY= -3.9853 XXXZ= 4.6524 YYYX= 5.1505 YYYZ= 3.4216 ZZZX= -3.4872 ZZZY= -4.8005 XXYY= -79.2018 XXZZ= -78.5240 YYZZ= -78.5496 XXYZ= 1.3672 YYXZ= -1.1140 ZZXY= -1.1326 N-N= 2.626582908316D+02 E-N=-1.693427692692D+03 KE= 4.978410283128D+02 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\6-31+G(d,p)\C4H12P1(1+)\SCAN-USER-1\1 9-Nov-2012\0\\# opt b3lyp/6-31+g(d,p) geom=connectivity\\[P(CH3)4] OPT \\1,1\C,-0.4922562703,-0.1276771667,0.2256121927\H,0.6012669671,-0.123 114649,0.2338441674\H,-0.852795616,0.904709993,0.2329382748\H,-0.85250 22808,-0.6372597247,1.1236360113\C,-0.4920093838,-0.1276698273,-2.7406 421289\H,0.6015290635,-0.1212187449,-2.748066663\H,-0.8506228485,-0.63 81634706,-3.638796922\H,-0.8536713455,0.9042544217,-2.7486892899\C,-2. 913983043,-0.983537849,-1.2572930359\H,-3.2874228898,-1.4971002701,-2. 1476483144\H,-3.2875650876,-1.4973202469,-0.3671621124\H,-3.2865288434 ,0.0445978281,-1.2567194247\C,-0.4918226385,-2.6963020598,-1.257384708 \H,0.6017142938,-2.7049056982,-1.2573237444\H,-0.8516876436,-3.2189105 548,-0.3668580154\H,-0.8521967724,-3.2192047549,-2.1476868817\P,-1.097 5344311,-0.9838798959,-1.257643926\\Version=EM64L-G09RevC.01\State=1-A \HF=-500.8288273\RMSD=3.454e-09\RMSF=7.513e-05\Dipole=-0.0000363,0.000 1962,-0.0002143\Quadrupole=0.0025158,-0.0038542,0.0013385,-0.0002173,- 0.0021727,-0.0009533\PG=C01 [X(C4H12P1)]\\@ ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 16 minutes 59.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 22:23:47 2012.