Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73126/Gau-30829.inp -scrdir=/home/scan-user-1/run/73126/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 30830. 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 26-Feb-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3920355.cx1b/rwf ----------------------------------- # opt b3lyp/3-21g 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=5,11=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=5,11=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]+ optimisation ----------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.2365 -0.50873 1.42286 H -0.37455 -1.39906 1.57791 H 1.29485 -0.74944 1.53269 H -0.05016 0.27685 2.12343 C -1.47942 0.34625 -0.17847 H -1.74283 1.12114 0.54277 H -1.63011 0.7069 -1.19692 H -2.06931 -0.55432 -0.00221 C 0.84905 1.2491 -0.24253 H 1.89907 0.98442 -0.11036 H 0.66934 1.59739 -1.26059 H 0.55531 2.01291 0.47884 C 0.39389 -1.08661 -1.00187 H 0.21986 -0.70753 -2.00986 H 1.44977 -1.32141 -0.86036 H -0.22072 -1.96827 -0.81489 P -0.00009 0.00005 -0.00006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0909 estimate D2E/DX2 ! ! R2 R(1,3) 1.0909 estimate D2E/DX2 ! ! R3 R(1,4) 1.0909 estimate D2E/DX2 ! ! R4 R(1,17) 1.5296 estimate D2E/DX2 ! ! R5 R(5,6) 1.0909 estimate D2E/DX2 ! ! R6 R(5,7) 1.0909 estimate D2E/DX2 ! ! R7 R(5,8) 1.0909 estimate D2E/DX2 ! ! R8 R(5,17) 1.5297 estimate D2E/DX2 ! ! R9 R(9,10) 1.0909 estimate D2E/DX2 ! ! R10 R(9,11) 1.0909 estimate D2E/DX2 ! ! R11 R(9,12) 1.0909 estimate D2E/DX2 ! ! R12 R(9,17) 1.5297 estimate D2E/DX2 ! ! R13 R(13,14) 1.0909 estimate D2E/DX2 ! ! R14 R(13,15) 1.0909 estimate D2E/DX2 ! ! R15 R(13,16) 1.0909 estimate D2E/DX2 ! ! R16 R(13,17) 1.5296 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.4273 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.4414 estimate D2E/DX2 ! ! A3 A(2,1,17) 108.4845 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.436 estimate D2E/DX2 ! ! A5 A(3,1,17) 108.4885 estimate D2E/DX2 ! ! A6 A(4,1,17) 108.4954 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.4296 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.4261 estimate D2E/DX2 ! ! A9 A(6,5,17) 108.4911 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.4303 estimate D2E/DX2 ! ! A11 A(7,5,17) 108.4996 estimate D2E/DX2 ! ! A12 A(8,5,17) 108.4971 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.4315 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.4222 estimate D2E/DX2 ! ! A15 A(10,9,17) 108.4804 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.4394 estimate D2E/DX2 ! ! A17 A(11,9,17) 108.4923 estimate D2E/DX2 ! ! A18 A(12,9,17) 108.5077 estimate D2E/DX2 ! ! A19 A(14,13,15) 110.4307 estimate D2E/DX2 ! ! A20 A(14,13,16) 110.4475 estimate D2E/DX2 ! ! A21 A(14,13,17) 108.4951 estimate D2E/DX2 ! ! A22 A(15,13,16) 110.4338 estimate D2E/DX2 ! ! A23 A(15,13,17) 108.4968 estimate D2E/DX2 ! ! A24 A(16,13,17) 108.4689 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.473 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4635 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4594 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4833 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4795 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4686 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 60.0734 estimate D2E/DX2 ! ! D2 D(2,1,17,9) -179.9155 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -59.9306 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -179.9392 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -59.9281 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 60.0568 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -59.9349 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 60.0762 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -179.9389 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9933 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.0057 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 179.985 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9939 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 59.9948 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0145 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0014 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 179.9995 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 59.9903 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9408 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9456 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0384 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.9332 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.062 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9539 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0493 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.9556 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9715 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -179.9585 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 60.0416 estimate D2E/DX2 ! ! D30 D(14,13,17,9) -59.9767 estimate D2E/DX2 ! ! D31 D(15,13,17,1) -59.956 estimate D2E/DX2 ! ! D32 D(15,13,17,5) -179.956 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 60.0258 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 60.035 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -59.965 estimate D2E/DX2 ! ! D36 D(16,13,17,9) -179.9832 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 0.236501 -0.508733 1.422861 2 1 0 -0.374552 -1.399057 1.577907 3 1 0 1.294848 -0.749444 1.532689 4 1 0 -0.050155 0.276850 2.123426 5 6 0 -1.479415 0.346248 -0.178469 6 1 0 -1.742829 1.121137 0.542768 7 1 0 -1.630113 0.706898 -1.196921 8 1 0 -2.069314 -0.554315 -0.002208 9 6 0 0.849046 1.249104 -0.242527 10 1 0 1.899065 0.984420 -0.110363 11 1 0 0.669337 1.597391 -1.260592 12 1 0 0.555314 2.012913 0.478838 13 6 0 0.393888 -1.086609 -1.001874 14 1 0 0.219855 -0.707532 -2.009857 15 1 0 1.449772 -1.321413 -0.860362 16 1 0 -0.220717 -1.968273 -0.814889 17 15 0 -0.000090 0.000052 -0.000055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090918 0.000000 3 H 1.090918 1.791909 0.000000 4 H 1.090919 1.792063 1.792005 0.000000 5 C 2.497923 2.711396 3.438770 2.710410 0.000000 6 H 2.710865 3.048782 3.702229 2.465045 1.090882 7 H 3.438788 3.702857 4.257593 3.702150 1.090882 8 H 2.711030 2.466287 3.702914 3.047320 1.090900 9 C 2.497743 3.438594 2.710042 2.711379 2.498196 10 H 2.710055 3.701426 2.463936 3.047938 3.438899 11 H 3.438608 4.257403 3.701529 3.703117 2.711731 12 H 2.711369 3.703261 3.047643 2.466815 2.711079 13 C 2.497609 2.709870 2.710981 3.438560 2.498067 14 H 3.438510 3.701834 3.702296 4.257457 2.711448 15 H 2.710274 3.046201 2.465328 3.702326 3.438925 16 H 2.710504 2.464375 3.048541 3.701805 2.710417 17 P 1.529551 2.141890 2.141941 2.142031 1.529734 6 7 8 9 10 6 H 0.000000 7 H 1.791875 0.000000 8 H 1.791851 1.791897 0.000000 9 C 2.711251 2.711288 3.439026 0.000000 10 H 3.702521 3.703070 4.257633 1.090901 0.000000 11 H 3.049175 2.466678 3.703185 1.090897 1.791924 12 H 2.465930 3.047939 3.702801 1.090894 1.791821 13 C 3.438840 2.711326 2.711094 2.497865 2.710998 14 H 3.702979 2.466548 3.048676 2.710675 3.048036 15 H 4.257643 3.703108 3.702544 2.711116 2.466015 16 H 3.701961 3.047767 2.465165 3.438533 3.702463 17 P 2.142108 2.142217 2.142199 1.529691 2.141947 11 12 13 14 15 11 H 0.000000 12 H 1.792003 0.000000 13 C 2.710473 3.438837 0.000000 14 H 2.464975 3.702291 1.090879 0.000000 15 H 3.047734 3.702869 1.090894 1.791894 0.000000 16 H 3.702000 4.257440 1.090887 1.792071 1.791934 17 P 2.142097 2.142294 1.529605 2.142045 2.142078 16 17 16 H 0.000000 17 P 2.141713 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 0.237048 -0.509611 1.422470 2 1 0 -0.373919 -1.400051 1.577188 3 1 0 1.295443 -0.750355 1.531765 4 1 0 -0.049379 0.275530 2.123623 5 6 0 -1.479477 0.346301 -0.177710 6 1 0 -1.742655 1.120736 0.544101 7 1 0 -1.630557 0.707574 -1.195884 8 1 0 -2.069282 -0.554391 -0.001790 9 6 0 0.848931 1.249274 -0.242056 10 1 0 1.899006 0.984543 -0.110436 11 1 0 0.668841 1.598183 -1.259840 12 1 0 0.555435 2.012628 0.479887 13 6 0 0.393574 -1.085986 -1.002679 14 1 0 0.219163 -0.706292 -2.010364 15 1 0 1.449518 -1.320842 -0.861695 16 1 0 -0.220933 -1.967785 -0.816015 17 15 0 -0.000076 0.000044 -0.000046 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5182345 4.5175717 4.5170773 Standard basis: 3-21G (6D, 7F) There are 73 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. 73 basis functions, 123 primitive gaussians, 73 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 301.2622171087 Hartrees. Warning! P atom 17 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 73 RedAO= T NBF= 73 NBsUse= 73 1.00D-06 NBFU= 73 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.23D-01 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) 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=4717136. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -497.926476529 A.U. after 11 cycles Convg = 0.2249D-08 -V/T = 1.9990 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.75495 -10.29918 -10.29918 -10.29917 -10.29903 Alpha occ. eigenvalues -- -6.77167 -4.93121 -4.93121 -4.93121 -1.13637 Alpha occ. eigenvalues -- -0.95002 -0.95001 -0.95000 -0.73331 -0.69674 Alpha occ. eigenvalues -- -0.69671 -0.69669 -0.64204 -0.64203 -0.59167 Alpha occ. eigenvalues -- -0.59166 -0.59165 -0.56349 -0.56346 -0.56346 Alpha virt. eigenvalues -- -0.11090 -0.07331 -0.07327 -0.07324 -0.02742 Alpha virt. eigenvalues -- -0.02741 -0.01276 -0.01275 -0.01273 0.04088 Alpha virt. eigenvalues -- 0.04089 0.04092 0.06897 0.06900 0.06906 Alpha virt. eigenvalues -- 0.18364 0.31523 0.31523 0.31525 0.40271 Alpha virt. eigenvalues -- 0.43164 0.43165 0.63175 0.63178 0.63182 Alpha virt. eigenvalues -- 0.67571 0.70227 0.70229 0.70231 0.84951 Alpha virt. eigenvalues -- 0.84954 0.84956 0.85304 0.85305 0.85305 Alpha virt. eigenvalues -- 0.85517 0.88600 0.88611 0.88626 0.91865 Alpha virt. eigenvalues -- 0.91865 0.98215 0.98223 0.98229 1.78864 Alpha virt. eigenvalues -- 1.78879 1.78892 1.93711 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.249163 0.353501 0.353494 0.353535 -0.140451 -0.005629 2 H 0.353501 0.406335 -0.004031 -0.004011 -0.005621 -0.000111 3 H 0.353494 -0.004031 0.406331 -0.004017 0.005413 0.000077 4 H 0.353535 -0.004011 -0.004017 0.406292 -0.005633 0.001817 5 C -0.140451 -0.005621 0.005413 -0.005633 6.248833 0.353489 6 H -0.005629 -0.000111 0.000077 0.001817 0.353489 0.406306 7 H 0.005410 0.000077 -0.000068 0.000078 0.353524 -0.004030 8 H -0.005630 0.001810 0.000077 -0.000112 0.353499 -0.004037 9 C -0.140476 0.005416 -0.005650 -0.005616 -0.140392 -0.005627 10 H -0.005645 0.000078 0.001821 -0.000111 0.005410 0.000077 11 H 0.005415 -0.000068 0.000078 0.000077 -0.005611 -0.000111 12 H -0.005612 0.000077 -0.000111 0.001810 -0.005635 0.001812 13 C -0.140526 -0.005645 -0.005620 0.005415 -0.140416 0.005410 14 H 0.005416 0.000078 0.000077 -0.000068 -0.005620 0.000077 15 H -0.005636 -0.000112 0.001815 0.000078 0.005409 -0.000068 16 H -0.005624 0.001821 -0.000111 0.000077 -0.005646 0.000078 17 P 0.119831 -0.033649 -0.033644 -0.033686 0.120053 -0.033613 7 8 9 10 11 12 1 C 0.005410 -0.005630 -0.140476 -0.005645 0.005415 -0.005612 2 H 0.000077 0.001810 0.005416 0.000078 -0.000068 0.000077 3 H -0.000068 0.000077 -0.005650 0.001821 0.000078 -0.000111 4 H 0.000078 -0.000112 -0.005616 -0.000111 0.000077 0.001810 5 C 0.353524 0.353499 -0.140392 0.005410 -0.005611 -0.005635 6 H -0.004030 -0.004037 -0.005627 0.000077 -0.000111 0.001812 7 H 0.406294 -0.004031 -0.005625 0.000077 0.001809 -0.000112 8 H -0.004031 0.406310 0.005408 -0.000068 0.000077 0.000077 9 C -0.005625 0.005408 6.248879 0.353475 0.353528 0.353532 10 H 0.000077 -0.000068 0.353475 0.406373 -0.004031 -0.004039 11 H 0.001809 0.000077 0.353528 -0.004031 0.406348 -0.004021 12 H -0.000112 0.000077 0.353532 -0.004039 -0.004021 0.406306 13 C -0.005616 -0.005628 -0.140467 -0.005631 -0.005636 0.005410 14 H 0.001809 -0.000111 -0.005622 -0.000111 0.001820 0.000077 15 H 0.000077 0.000077 -0.005625 0.001809 -0.000111 0.000077 16 H -0.000111 0.001815 0.005416 0.000077 0.000078 -0.000068 17 P -0.033640 -0.033612 0.119965 -0.033614 -0.033668 -0.033634 13 14 15 16 17 1 C -0.140526 0.005416 -0.005636 -0.005624 0.119831 2 H -0.005645 0.000078 -0.000112 0.001821 -0.033649 3 H -0.005620 0.000077 0.001815 -0.000111 -0.033644 4 H 0.005415 -0.000068 0.000078 0.000077 -0.033686 5 C -0.140416 -0.005620 0.005409 -0.005646 0.120053 6 H 0.005410 0.000077 -0.000068 0.000078 -0.033613 7 H -0.005616 0.001809 0.000077 -0.000111 -0.033640 8 H -0.005628 -0.000111 0.000077 0.001815 -0.033612 9 C -0.140467 -0.005622 -0.005625 0.005416 0.119965 10 H -0.005631 -0.000111 0.001809 0.000077 -0.033614 11 H -0.005636 0.001820 -0.000111 0.000078 -0.033668 12 H 0.005410 0.000077 0.000077 -0.000068 -0.033634 13 C 6.248992 0.353536 0.353514 0.353485 0.119950 14 H 0.353536 0.406300 -0.004024 -0.004010 -0.033679 15 H 0.353514 -0.004024 0.406294 -0.004026 -0.033630 16 H 0.353485 -0.004010 -0.004026 0.406351 -0.033649 17 P 0.119950 -0.033679 -0.033630 -0.033649 13.370475 Mulliken atomic charges: 1 1 C -0.990538 2 H 0.284055 3 H 0.284066 4 H 0.284074 5 C -0.990607 6 H 0.284082 7 H 0.284079 8 H 0.284077 9 C -0.990521 10 H 0.284053 11 H 0.284027 12 H 0.284053 13 C -0.990528 14 H 0.284056 15 H 0.284081 16 H 0.284048 17 P 1.553442 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.138343 5 C -0.138368 9 C -0.138387 13 C -0.138343 17 P 1.553442 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 471.6082 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0001 Z= -0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3767 YY= -33.3794 ZZ= -33.3802 XY= -0.0005 XZ= 0.0000 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0020 YY= -0.0006 ZZ= -0.0014 XY= -0.0005 XZ= 0.0000 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9562 YYY= -0.6704 ZZZ= -2.1536 XYY= -1.9425 XXY= -1.6939 XXZ= 0.7438 XZZ= -1.0176 YZZ= 2.3705 YYZ= 1.4095 XYZ= -0.1071 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -188.4364 YYYY= -192.1506 ZZZZ= -188.9456 XXXY= -1.1371 XXXZ= 1.0300 YYYX= 2.7899 YYYZ= 1.6208 ZZZX= 0.7298 ZZZY= -1.0337 XXYY= -63.3180 XXZZ= -66.4800 YYZZ= -62.7274 XXYZ= -0.5870 YYXZ= -1.7592 ZZXY= -1.6586 N-N= 3.012622171087D+02 E-N=-1.766009849694D+03 KE= 4.984469034936D+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 0.037389190 -0.080563934 0.225073424 2 1 0.003571221 -0.004298646 0.015807082 3 1 0.001007264 -0.005330289 0.015850673 4 1 0.003143992 -0.006925329 0.014928824 5 6 -0.233559580 0.054708533 -0.028208342 6 1 -0.016276480 0.002692248 -0.003085007 7 1 -0.016437059 0.003302625 -0.000433743 8 1 -0.015759944 0.005287704 -0.002287820 9 6 0.134115081 0.197352832 -0.038297788 10 1 0.007914997 0.014500620 -0.003010032 11 1 0.009846630 0.013504211 -0.001124736 12 1 0.009981490 0.012808711 -0.003858828 13 6 0.062269361 -0.171642126 -0.158293587 14 1 0.004714471 -0.012842745 -0.009745631 15 1 0.002778159 -0.011899881 -0.011470699 16 1 0.005400790 -0.010939947 -0.011643841 17 15 -0.000099583 0.000285414 -0.000199951 ------------------------------------------------------------------- Cartesian Forces: Max 0.233559580 RMS 0.068177707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.292003700 RMS 0.065126137 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 --- 0.04739 0.04740 0.04741 0.04742 0.08422 Eigenvalues --- 0.08424 0.08427 0.08785 0.08785 0.08785 Eigenvalues --- 0.08787 0.08787 0.08787 0.08788 0.08788 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 0.16317 0.16317 0.34707 Eigenvalues --- 0.34707 0.34707 0.34709 0.34709 0.34709 Eigenvalues --- 0.34710 0.34710 0.34710 0.34711 0.34711 Eigenvalues --- 0.34711 0.67616 0.67628 0.67652 0.67667 RFO step: Lambda=-3.46966192D-01 EMin= 4.73935516D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.07546946 RMS(Int)= 0.00016533 Iteration 2 RMS(Cart)= 0.00012318 RMS(Int)= 0.00008940 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06154 0.00376 0.00000 0.00273 0.00273 2.06427 R2 2.06154 0.00375 0.00000 0.00273 0.00273 2.06426 R3 2.06154 0.00377 0.00000 0.00274 0.00274 2.06428 R4 2.89043 0.29200 0.00000 0.14403 0.14403 3.03446 R5 2.06147 0.00381 0.00000 0.00277 0.00277 2.06424 R6 2.06147 0.00377 0.00000 0.00274 0.00274 2.06421 R7 2.06150 0.00378 0.00000 0.00275 0.00275 2.06425 R8 2.89078 0.29164 0.00000 0.14392 0.14392 3.03470 R9 2.06150 0.00374 0.00000 0.00272 0.00272 2.06422 R10 2.06150 0.00374 0.00000 0.00272 0.00272 2.06421 R11 2.06149 0.00373 0.00000 0.00271 0.00271 2.06420 R12 2.89070 0.29166 0.00000 0.14392 0.14392 3.03461 R13 2.06146 0.00379 0.00000 0.00276 0.00276 2.06422 R14 2.06149 0.00376 0.00000 0.00273 0.00273 2.06423 R15 2.06148 0.00380 0.00000 0.00277 0.00277 2.06425 R16 2.89053 0.29184 0.00000 0.14397 0.14397 3.03451 A1 1.92732 -0.01680 0.00000 -0.01672 -0.01689 1.91043 A2 1.92757 -0.01683 0.00000 -0.01676 -0.01693 1.91064 A3 1.89341 0.01749 0.00000 0.01742 0.01726 1.91067 A4 1.92747 -0.01684 0.00000 -0.01677 -0.01693 1.91054 A5 1.89348 0.01747 0.00000 0.01740 0.01723 1.91072 A6 1.89360 0.01745 0.00000 0.01737 0.01721 1.91081 A7 1.92736 -0.01681 0.00000 -0.01674 -0.01691 1.91045 A8 1.92730 -0.01685 0.00000 -0.01678 -0.01694 1.91035 A9 1.89353 0.01748 0.00000 0.01741 0.01725 1.91077 A10 1.92737 -0.01685 0.00000 -0.01678 -0.01695 1.91042 A11 1.89367 0.01748 0.00000 0.01741 0.01724 1.91092 A12 1.89363 0.01748 0.00000 0.01741 0.01724 1.91087 A13 1.92739 -0.01686 0.00000 -0.01679 -0.01696 1.91044 A14 1.92723 -0.01679 0.00000 -0.01672 -0.01688 1.91035 A15 1.89334 0.01754 0.00000 0.01747 0.01731 1.91065 A16 1.92753 -0.01679 0.00000 -0.01673 -0.01689 1.91064 A17 1.89355 0.01746 0.00000 0.01739 0.01722 1.91077 A18 1.89382 0.01737 0.00000 0.01730 0.01714 1.91095 A19 1.92738 -0.01683 0.00000 -0.01676 -0.01693 1.91045 A20 1.92767 -0.01689 0.00000 -0.01682 -0.01699 1.91068 A21 1.89360 0.01750 0.00000 0.01743 0.01726 1.91086 A22 1.92743 -0.01688 0.00000 -0.01681 -0.01698 1.91046 A23 1.89363 0.01745 0.00000 0.01738 0.01721 1.91084 A24 1.89314 0.01761 0.00000 0.01754 0.01737 1.91051 A25 1.91066 -0.00003 0.00000 -0.00003 -0.00003 1.91063 A26 1.91050 0.00004 0.00000 0.00004 0.00004 1.91054 A27 1.91043 0.00002 0.00000 0.00003 0.00003 1.91045 A28 1.91084 -0.00002 0.00000 -0.00003 -0.00003 1.91082 A29 1.91078 0.00002 0.00000 0.00002 0.00002 1.91079 A30 1.91059 -0.00002 0.00000 -0.00002 -0.00002 1.91057 D1 1.04848 -0.00002 0.00000 -0.00003 -0.00003 1.04845 D2 -3.14012 -0.00005 0.00000 -0.00006 -0.00006 -3.14018 D3 -1.04599 -0.00004 0.00000 -0.00004 -0.00004 -1.04603 D4 -3.14053 0.00001 0.00000 0.00001 0.00001 -3.14052 D5 -1.04594 -0.00001 0.00000 -0.00002 -0.00002 -1.04596 D6 1.04819 0.00000 0.00000 0.00000 0.00000 1.04819 D7 -1.04606 -0.00001 0.00000 -0.00002 -0.00002 -1.04608 D8 1.04853 -0.00004 0.00000 -0.00005 -0.00005 1.04848 D9 -3.14053 -0.00003 0.00000 -0.00003 -0.00003 -3.14056 D10 1.04708 -0.00002 0.00000 -0.00002 -0.00002 1.04706 D11 -1.04730 -0.00003 0.00000 -0.00003 -0.00003 -1.04733 D12 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D13 3.14149 0.00001 0.00000 0.00001 0.00001 3.14150 D14 1.04711 0.00000 0.00000 0.00000 0.00000 1.04711 D15 -1.04745 0.00003 0.00000 0.00003 0.00003 -1.04742 D16 -1.04722 0.00000 0.00000 -0.00001 -0.00001 -1.04723 D17 3.14158 -0.00002 0.00000 -0.00002 -0.00002 3.14157 D18 1.04703 0.00001 0.00000 0.00001 0.00001 1.04704 D19 1.04617 0.00005 0.00000 0.00005 0.00005 1.04622 D20 3.14064 0.00002 0.00000 0.00002 0.00002 3.14067 D21 -1.04787 0.00001 0.00000 0.00001 0.00001 -1.04786 D22 3.14043 0.00004 0.00000 0.00004 0.00004 3.14047 D23 -1.04828 0.00000 0.00000 0.00001 0.00001 -1.04827 D24 1.04639 0.00000 0.00000 0.00000 0.00000 1.04639 D25 -1.04806 0.00002 0.00000 0.00002 0.00002 -1.04803 D26 1.04642 -0.00001 0.00000 -0.00001 -0.00001 1.04641 D27 3.14109 -0.00001 0.00000 -0.00002 -0.00002 3.14108 D28 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D29 1.04792 0.00001 0.00000 0.00001 0.00002 1.04794 D30 -1.04679 0.00004 0.00000 0.00005 0.00005 -1.04674 D31 -1.04643 0.00000 0.00000 0.00000 0.00000 -1.04643 D32 -3.14082 0.00001 0.00000 0.00001 0.00001 -3.14081 D33 1.04765 0.00004 0.00000 0.00005 0.00005 1.04769 D34 1.04781 -0.00001 0.00000 -0.00001 -0.00001 1.04780 D35 -1.04659 0.00000 0.00000 0.00001 0.00001 -1.04658 D36 -3.14130 0.00003 0.00000 0.00004 0.00004 -3.14126 Item Value Threshold Converged? Maximum Force 0.292004 0.000450 NO RMS Force 0.065126 0.000300 NO Maximum Displacement 0.174155 0.001800 NO RMS Displacement 0.075400 0.001200 NO Predicted change in Energy=-1.465723D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.248256 -0.534080 1.493772 2 1 0 -0.356964 -1.426883 1.666600 3 1 0 1.304803 -0.780306 1.621585 4 1 0 -0.033991 0.241331 2.209557 5 6 0 -1.553053 0.363521 -0.187333 6 1 0 -1.834451 1.139347 0.528300 7 1 0 -1.722272 0.727002 -1.203422 8 1 0 -2.159467 -0.528403 -0.014196 9 6 0 0.891319 1.311294 -0.254634 10 1 0 1.947554 1.064109 -0.126282 11 1 0 0.723417 1.674170 -1.271161 12 1 0 0.609895 2.087736 0.460293 13 6 0 0.413514 -1.140716 -1.051791 14 1 0 0.245421 -0.777479 -2.068161 15 1 0 1.469655 -1.388547 -0.923906 16 1 0 -0.193111 -2.032517 -0.878793 17 15 0 -0.000082 0.000056 -0.000056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092364 0.000000 3 H 1.092361 1.783692 0.000000 4 H 1.092371 1.783831 1.783766 0.000000 5 C 2.622312 2.841346 3.570416 2.840345 0.000000 6 H 2.840803 3.172417 3.838652 2.621967 1.092347 7 H 3.570457 3.839311 4.406339 3.838566 1.092332 8 H 2.840974 2.623234 3.839323 3.170996 1.092357 9 C 2.622185 3.570289 2.840063 2.841347 2.622548 10 H 2.840139 3.838003 2.621075 3.171691 3.570546 11 H 3.570293 4.406153 3.838025 3.839543 2.841619 12 H 2.841264 3.839602 3.171303 2.623685 2.840895 13 C 2.622062 2.839926 2.840991 3.570253 2.622480 14 H 3.570240 3.838363 3.838818 4.406235 2.841461 15 H 2.840263 3.169973 2.622338 3.838756 3.570581 16 H 2.840631 2.621577 3.172329 3.838439 2.840521 17 P 1.605769 2.222895 2.222928 2.223005 1.605895 6 7 8 9 10 6 H 0.000000 7 H 1.783669 0.000000 8 H 1.783627 1.783659 0.000000 9 C 2.841192 2.841206 3.570657 0.000000 10 H 3.838971 3.839465 4.406391 1.092340 0.000000 11 H 3.172819 2.623568 3.839571 1.092335 1.783657 12 H 2.622765 3.171521 3.839100 1.092329 1.783595 13 C 3.570535 2.841292 2.841085 2.622234 2.840968 14 H 3.839491 2.623556 3.172428 2.840604 3.171686 15 H 4.406389 3.839541 3.839004 2.841045 2.622997 16 H 3.838571 3.171540 2.622298 3.570243 3.838986 17 P 2.223073 2.223168 2.223154 1.605848 2.222932 11 12 13 14 15 11 H 0.000000 12 H 1.783776 0.000000 13 C 2.840378 3.570416 0.000000 14 H 2.621882 3.838668 1.092338 0.000000 15 H 3.171386 3.839237 1.092341 1.783668 0.000000 16 H 3.838425 4.406184 1.092351 1.783824 1.783683 17 P 2.223019 2.223151 1.605793 2.223036 2.223026 16 17 16 H 0.000000 17 P 2.222790 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 0.179169 -0.570039 1.490375 2 1 0 -0.375720 -1.505509 1.591633 3 1 0 1.238370 -0.752235 1.685697 4 1 0 -0.203071 0.159558 2.207910 5 6 0 -1.557089 0.269367 -0.286512 6 1 0 -1.938499 0.999437 0.430946 7 1 0 -1.679317 0.657278 -1.300304 8 1 0 -2.113246 -0.665314 -0.185003 9 6 0 0.817449 1.374134 -0.149334 10 1 0 1.876367 1.190943 0.046473 11 1 0 0.696602 1.761542 -1.163488 12 1 0 0.436020 2.104843 0.567436 13 6 0 0.560547 -1.073480 -1.054484 14 1 0 0.439476 -0.685729 -2.068483 15 1 0 1.619447 -1.257305 -0.859169 16 1 0 0.004182 -2.008048 -0.953126 17 15 0 -0.000071 0.000043 -0.000053 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1306983 4.1301375 4.1298109 Standard basis: 3-21G (6D, 7F) There are 73 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. 73 basis functions, 123 primitive gaussians, 73 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 289.4563300465 Hartrees. Warning! P atom 17 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 73 RedAO= T NBF= 73 NBsUse= 73 1.00D-06 NBFU= 73 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.23D-01 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=4717136. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -498.066025418 A.U. after 12 cycles Convg = 0.5001D-08 -V/T = 2.0013 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 0.023034430 -0.049588402 0.138627026 2 1 0.002171155 -0.002594026 0.009599002 3 1 0.000628122 -0.003213229 0.009658012 4 1 0.001885639 -0.004306064 0.009122184 5 6 -0.143888051 0.033717164 -0.017376189 6 1 -0.009903266 0.001645005 -0.001909336 7 1 -0.009992984 0.002017938 -0.000237909 8 1 -0.009557612 0.003176810 -0.001394713 9 6 0.082626349 0.121504269 -0.023614894 10 1 0.004878791 0.008867757 -0.001855108 11 1 0.005996578 0.008312025 -0.000720089 12 1 0.006110132 0.007873825 -0.002344160 13 6 0.038345007 -0.105843231 -0.097531472 14 1 0.002815974 -0.007819215 -0.005944774 15 1 0.001720987 -0.007175566 -0.007004580 16 1 0.003285801 -0.006620346 -0.007031101 17 15 -0.000157052 0.000045286 -0.000041900 ------------------------------------------------------------------- Cartesian Forces: Max 0.143888051 RMS 0.041993501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.179509704 RMS 0.040021559 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= -1.40D-01 DEPred=-1.47D-01 R= 9.52D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9999D-01 Trust test= 9.52D-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)= 0.11166389 RMS(Int)= 0.01955183 Iteration 2 RMS(Cart)= 0.03867267 RMS(Int)= 0.00048742 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00048742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06427 0.00244 0.00546 0.00000 0.00546 2.06973 R2 2.06426 0.00246 0.00546 0.00000 0.00546 2.06972 R3 2.06428 0.00243 0.00549 0.00000 0.00549 2.06977 R4 3.03446 0.17951 0.28806 0.00000 0.28806 3.32253 R5 2.06424 0.00247 0.00554 0.00000 0.00554 2.06977 R6 2.06421 0.00245 0.00548 0.00000 0.00548 2.06969 R7 2.06425 0.00248 0.00551 0.00000 0.00551 2.06976 R8 3.03470 0.17925 0.28785 0.00000 0.28785 3.32255 R9 2.06422 0.00250 0.00544 0.00000 0.00544 2.06966 R10 2.06421 0.00250 0.00544 0.00000 0.00544 2.06965 R11 2.06420 0.00249 0.00542 0.00000 0.00542 2.06963 R12 3.03461 0.17949 0.28783 0.00000 0.28783 3.32244 R13 2.06422 0.00250 0.00552 0.00000 0.00552 2.06974 R14 2.06423 0.00247 0.00547 0.00000 0.00547 2.06969 R15 2.06425 0.00247 0.00554 0.00000 0.00554 2.06978 R16 3.03451 0.17940 0.28795 0.00000 0.28795 3.32245 A1 1.91043 -0.01018 -0.03378 0.00000 -0.03465 1.87577 A2 1.91064 -0.01027 -0.03386 0.00000 -0.03473 1.87591 A3 1.91067 0.01016 0.03452 0.00000 0.03358 1.94425 A4 1.91054 -0.01026 -0.03387 0.00000 -0.03474 1.87580 A5 1.91072 0.01022 0.03447 0.00000 0.03354 1.94426 A6 1.91081 0.01031 0.03442 0.00000 0.03349 1.94430 A7 1.91045 -0.01023 -0.03382 0.00000 -0.03469 1.87576 A8 1.91035 -0.01020 -0.03389 0.00000 -0.03476 1.87560 A9 1.91077 0.01025 0.03450 0.00000 0.03356 1.94434 A10 1.91042 -0.01020 -0.03389 0.00000 -0.03476 1.87566 A11 1.91092 0.01020 0.03449 0.00000 0.03356 1.94447 A12 1.91087 0.01016 0.03449 0.00000 0.03356 1.94443 A13 1.91044 -0.01030 -0.03391 0.00000 -0.03478 1.87566 A14 1.91035 -0.01026 -0.03377 0.00000 -0.03464 1.87571 A15 1.91065 0.01031 0.03461 0.00000 0.03368 1.94433 A16 1.91064 -0.01028 -0.03378 0.00000 -0.03464 1.87600 A17 1.91077 0.01029 0.03445 0.00000 0.03352 1.94429 A18 1.91095 0.01023 0.03428 0.00000 0.03335 1.94430 A19 1.91045 -0.01021 -0.03386 0.00000 -0.03472 1.87573 A20 1.91068 -0.01023 -0.03398 0.00000 -0.03486 1.87583 A21 1.91086 0.01023 0.03452 0.00000 0.03358 1.94444 A22 1.91046 -0.01019 -0.03395 0.00000 -0.03483 1.87563 A23 1.91084 0.01017 0.03443 0.00000 0.03350 1.94434 A24 1.91051 0.01022 0.03475 0.00000 0.03381 1.94432 A25 1.91063 -0.00002 -0.00006 0.00000 -0.00006 1.91057 A26 1.91054 0.00005 0.00007 0.00000 0.00007 1.91061 A27 1.91045 -0.00001 0.00005 0.00000 0.00005 1.91050 A28 1.91082 -0.00001 -0.00005 0.00000 -0.00005 1.91076 A29 1.91079 -0.00001 0.00003 0.00000 0.00003 1.91082 A30 1.91057 -0.00001 -0.00004 0.00000 -0.00004 1.91053 D1 1.04845 -0.00002 -0.00006 0.00000 -0.00006 1.04839 D2 -3.14018 -0.00001 -0.00012 0.00000 -0.00012 -3.14029 D3 -1.04603 0.00000 -0.00009 0.00000 -0.00009 -1.04612 D4 -3.14052 -0.00001 0.00003 0.00000 0.00003 -3.14049 D5 -1.04596 0.00000 -0.00003 0.00000 -0.00003 -1.04599 D6 1.04819 0.00002 0.00000 0.00000 0.00000 1.04819 D7 -1.04608 0.00001 -0.00004 0.00000 -0.00004 -1.04612 D8 1.04848 0.00002 -0.00010 0.00000 -0.00010 1.04838 D9 -3.14056 0.00004 -0.00007 0.00000 -0.00007 -3.14063 D10 1.04706 0.00002 -0.00004 0.00000 -0.00004 1.04702 D11 -1.04733 -0.00002 -0.00006 0.00000 -0.00006 -1.04739 D12 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D13 3.14150 0.00003 0.00002 0.00000 0.00002 3.14152 D14 1.04711 -0.00002 0.00000 0.00000 0.00000 1.04711 D15 -1.04742 0.00000 0.00006 0.00000 0.00006 -1.04736 D16 -1.04723 0.00001 -0.00001 0.00000 -0.00001 -1.04724 D17 3.14157 -0.00003 -0.00003 0.00000 -0.00003 3.14154 D18 1.04704 -0.00001 0.00003 0.00000 0.00003 1.04707 D19 1.04622 0.00003 0.00011 0.00000 0.00011 1.04633 D20 3.14067 0.00003 0.00004 0.00000 0.00004 3.14071 D21 -1.04786 0.00001 0.00003 0.00000 0.00002 -1.04783 D22 3.14047 0.00003 0.00008 0.00000 0.00009 3.14056 D23 -1.04827 0.00003 0.00002 0.00000 0.00002 -1.04825 D24 1.04639 0.00001 0.00000 0.00000 0.00000 1.04640 D25 -1.04803 0.00001 0.00005 0.00000 0.00005 -1.04799 D26 1.04641 0.00002 -0.00002 0.00000 -0.00002 1.04640 D27 3.14108 -0.00001 -0.00003 0.00000 -0.00004 3.14104 D28 -3.14087 -0.00005 0.00000 0.00000 0.00001 -3.14086 D29 1.04794 -0.00002 0.00003 0.00000 0.00003 1.04797 D30 -1.04674 0.00000 0.00010 0.00000 0.00010 -1.04664 D31 -1.04643 -0.00005 0.00000 0.00000 -0.00001 -1.04644 D32 -3.14081 -0.00002 0.00002 0.00000 0.00002 -3.14079 D33 1.04769 0.00000 0.00009 0.00000 0.00009 1.04779 D34 1.04780 -0.00004 -0.00002 0.00000 -0.00002 1.04778 D35 -1.04658 -0.00001 0.00001 0.00000 0.00001 -1.04657 D36 -3.14126 0.00001 0.00008 0.00000 0.00008 -3.14118 Item Value Threshold Converged? Maximum Force 0.179510 0.000450 NO RMS Force 0.040022 0.000300 NO Maximum Displacement 0.346420 0.001800 NO RMS Displacement 0.150076 0.001200 NO Predicted change in Energy=-8.000861D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271760 -0.584777 1.635596 2 1 0 -0.321590 -1.481713 1.843028 3 1 0 1.323949 -0.841581 1.798445 4 1 0 -0.001655 0.170150 2.380551 5 6 0 -1.700324 0.398070 -0.205055 6 1 0 -2.016632 1.175112 0.499066 7 1 0 -1.905589 0.766793 -1.215720 8 1 0 -2.338522 -0.476268 -0.038155 9 6 0 0.975864 1.435668 -0.278858 10 1 0 2.043397 1.222870 -0.158056 11 1 0 0.831158 1.826759 -1.291577 12 1 0 0.718701 2.236182 0.422929 13 6 0 0.452769 -1.248932 -1.151629 14 1 0 0.296415 -0.916923 -2.183575 15 1 0 1.508578 -1.522011 -1.050465 16 1 0 -0.137777 -2.159820 -1.006095 17 15 0 -0.000062 0.000059 -0.000058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095256 0.000000 3 H 1.095248 1.766226 0.000000 4 H 1.095275 1.766335 1.766259 0.000000 5 C 2.871081 3.103085 3.833664 3.102062 0.000000 6 H 3.102523 3.426094 4.112775 2.934292 1.095277 7 H 3.833745 4.113487 4.701274 4.112678 1.095232 8 H 3.102707 2.935606 4.113422 3.424754 1.095270 9 C 2.871079 3.833653 3.101969 3.103149 2.871244 10 H 3.102173 4.112453 2.933847 3.425636 3.833791 11 H 3.833637 4.701123 4.112312 4.113691 3.103237 12 H 3.102923 4.113591 3.425054 2.935930 3.102371 13 C 2.870974 3.101900 3.102874 3.833613 2.871311 14 H 3.833667 4.112718 4.113148 4.701257 3.103339 15 H 3.102104 3.423951 2.934853 4.112916 3.833860 16 H 3.102743 2.934471 3.426345 4.112987 3.102583 17 P 1.758205 2.386628 2.386624 2.386678 1.758218 6 7 8 9 10 6 H 0.000000 7 H 1.766224 0.000000 8 H 1.766147 1.766151 0.000000 9 C 3.102916 3.102883 3.833874 0.000000 10 H 4.113141 4.113533 4.701346 1.095218 0.000000 11 H 3.426507 2.935825 4.113619 1.095213 1.766090 12 H 2.934913 3.425081 4.112979 1.095199 1.766116 13 C 3.833891 3.103081 3.102924 2.870965 3.102756 14 H 4.113801 2.936063 3.426353 3.102303 3.425403 15 H 4.701343 4.113694 4.113214 3.102745 2.935438 16 H 4.113074 3.425517 2.935052 3.833615 4.113305 17 P 2.386719 2.386787 2.386783 1.758162 2.386620 11 12 13 14 15 11 H 0.000000 12 H 1.766297 0.000000 13 C 3.102038 3.833533 0.000000 14 H 2.934178 4.112695 1.095258 0.000000 15 H 3.425098 4.113249 1.095235 1.766186 0.000000 16 H 4.112559 4.701117 1.095281 1.766288 1.766141 17 P 2.386583 2.386584 1.758167 2.386735 2.386640 16 17 16 H 0.000000 17 P 2.386662 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 -0.099384 -1.165649 1.312404 2 1 0 -0.550827 -2.105966 0.978358 3 1 0 0.892162 -1.401144 1.713588 4 1 0 -0.707122 -0.784693 2.140145 5 6 0 -1.615652 0.342077 -0.603529 6 1 0 -2.256278 0.756818 0.182104 7 1 0 -1.590742 1.066829 -1.424290 8 1 0 -2.101998 -0.564251 -0.979898 9 6 0 0.732132 1.485685 0.589834 10 1 0 1.741896 1.308075 0.974977 11 1 0 0.810483 2.235448 -0.204652 12 1 0 0.143491 1.926474 1.401418 13 6 0 0.982959 -0.662154 -1.298634 14 1 0 1.066708 0.040340 -2.134742 15 1 0 1.998387 -0.887975 -0.955923 16 1 0 0.554261 -1.590634 -1.690786 17 15 0 -0.000050 0.000061 -0.000051 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4894355 3.4890053 3.4888415 Standard basis: 3-21G (6D, 7F) There are 73 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. 73 basis functions, 123 primitive gaussians, 73 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 268.7352257699 Hartrees. Warning! P atom 17 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 73 RedAO= T NBF= 73 NBsUse= 73 1.00D-06 NBFU= 73 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.23D-01 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=4717720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -498.188978082 A.U. after 13 cycles Convg = 0.7672D-08 -V/T = 2.0045 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 0.007390512 -0.015831542 0.044376810 2 1 -0.000517032 0.000000262 -0.001281778 3 1 0.000324555 0.000297965 -0.001303605 4 1 -0.000405120 0.000928566 -0.001020493 5 6 -0.046123283 0.010816205 -0.005539216 6 1 0.001308772 0.000056635 0.000569333 7 1 0.001342618 -0.000146544 -0.000406920 8 1 0.001104738 -0.000785905 0.000241477 9 6 0.026476641 0.038950935 -0.007607989 10 1 -0.000238984 -0.001354916 0.000289020 11 1 -0.000915252 -0.000992284 -0.000312866 12 1 -0.001004806 -0.000803756 0.000643019 13 6 0.012259384 -0.034005227 -0.031308348 14 1 -0.000515275 0.001273585 0.000456286 15 1 0.000209558 0.000933551 0.001059521 16 1 -0.000693315 0.000593813 0.001074779 17 15 -0.000003712 0.000068657 0.000070971 ------------------------------------------------------------------- Cartesian Forces: Max 0.046123283 RMS 0.013384520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.043877205 RMS 0.009713363 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. DSYEVD returned Info= 91 IAlg= 4 N= 45 NDim= 45 NE2= 20354002 trying DSYEV. Eigenvalues --- 0.04739 0.04740 0.04741 0.04742 0.08400 Eigenvalues --- 0.08401 0.08401 0.08401 0.08402 0.08402 Eigenvalues --- 0.08403 0.08403 0.08422 0.08424 0.08426 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 0.16317 0.16318 0.16857 0.34707 Eigenvalues --- 0.34707 0.34707 0.34709 0.34709 0.34709 Eigenvalues --- 0.34710 0.34710 0.34711 0.34711 0.34711 Eigenvalues --- 0.34728 0.46486 0.67621 0.67640 0.67661 RFO step: Lambda=-2.23534583D-03 EMin= 4.73935515D-02 Quartic linear search produced a step of 0.55100. Iteration 1 RMS(Cart)= 0.07307609 RMS(Int)= 0.00016657 Iteration 2 RMS(Cart)= 0.00001488 RMS(Int)= 0.00016627 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06973 0.00004 0.00301 -0.00171 0.00130 2.07104 R2 2.06972 0.00005 0.00301 -0.00170 0.00131 2.07103 R3 2.06977 0.00005 0.00302 -0.00165 0.00138 2.07115 R4 3.32253 0.04384 0.15872 0.01175 0.17048 3.49300 R5 2.06977 0.00003 0.00305 -0.00178 0.00127 2.07104 R6 2.06969 0.00008 0.00302 -0.00154 0.00148 2.07117 R7 2.06976 0.00002 0.00303 -0.00183 0.00120 2.07096 R8 3.32255 0.04382 0.15861 0.01189 0.17049 3.49304 R9 2.06966 0.00006 0.00300 -0.00171 0.00129 2.07095 R10 2.06965 0.00005 0.00300 -0.00174 0.00125 2.07091 R11 2.06963 0.00006 0.00299 -0.00169 0.00130 2.07093 R12 3.32244 0.04384 0.15860 0.01173 0.17033 3.49277 R13 2.06974 0.00003 0.00304 -0.00182 0.00122 2.07096 R14 2.06969 0.00007 0.00301 -0.00161 0.00140 2.07110 R15 2.06978 0.00002 0.00305 -0.00180 0.00125 2.07103 R16 3.32245 0.04388 0.15866 0.01191 0.17057 3.49302 A1 1.87577 0.00140 -0.01909 0.02265 0.00325 1.87903 A2 1.87591 0.00146 -0.01913 0.02368 0.00425 1.88016 A3 1.94425 -0.00133 0.01851 -0.02148 -0.00329 1.94096 A4 1.87580 0.00147 -0.01914 0.02378 0.00434 1.88014 A5 1.94426 -0.00131 0.01848 -0.02145 -0.00329 1.94097 A6 1.94430 -0.00141 0.01845 -0.02268 -0.00454 1.93976 A7 1.87576 0.00148 -0.01911 0.02371 0.00429 1.88006 A8 1.87560 0.00145 -0.01915 0.02322 0.00377 1.87937 A9 1.94434 -0.00139 0.01849 -0.02225 -0.00407 1.94027 A10 1.87566 0.00143 -0.01916 0.02305 0.00360 1.87926 A11 1.94447 -0.00137 0.01849 -0.02191 -0.00374 1.94073 A12 1.94443 -0.00132 0.01849 -0.02132 -0.00314 1.94129 A13 1.87566 0.00144 -0.01917 0.02354 0.00408 1.87974 A14 1.87571 0.00147 -0.01908 0.02379 0.00440 1.88012 A15 1.94433 -0.00135 0.01856 -0.02197 -0.00373 1.94060 A16 1.87600 0.00145 -0.01909 0.02362 0.00423 1.88023 A17 1.94429 -0.00132 0.01847 -0.02176 -0.00361 1.94068 A18 1.94430 -0.00142 0.01838 -0.02267 -0.00461 1.93970 A19 1.87573 0.00149 -0.01913 0.02372 0.00429 1.88002 A20 1.87583 0.00147 -0.01921 0.02349 0.00398 1.87981 A21 1.94444 -0.00141 0.01851 -0.02242 -0.00423 1.94021 A22 1.87563 0.00146 -0.01919 0.02331 0.00382 1.87944 A23 1.94434 -0.00138 0.01846 -0.02199 -0.00385 1.94048 A24 1.94432 -0.00135 0.01863 -0.02158 -0.00327 1.94105 A25 1.91057 0.00003 -0.00004 0.00024 0.00020 1.91077 A26 1.91061 0.00001 0.00004 -0.00002 0.00002 1.91064 A27 1.91050 -0.00002 0.00003 -0.00005 -0.00002 1.91048 A28 1.91076 -0.00004 -0.00003 -0.00047 -0.00050 1.91027 A29 1.91082 -0.00001 0.00002 0.00000 0.00002 1.91084 A30 1.91053 0.00003 -0.00002 0.00030 0.00028 1.91081 D1 1.04839 0.00001 -0.00003 0.00012 0.00009 1.04848 D2 -3.14029 -0.00001 -0.00007 -0.00031 -0.00038 -3.14067 D3 -1.04612 0.00002 -0.00005 0.00001 -0.00004 -1.04616 D4 -3.14049 -0.00001 0.00002 -0.00024 -0.00023 -3.14072 D5 -1.04599 -0.00004 -0.00002 -0.00068 -0.00070 -1.04668 D6 1.04819 0.00000 0.00000 -0.00035 -0.00035 1.04783 D7 -1.04612 0.00002 -0.00002 0.00002 0.00000 -1.04612 D8 1.04838 -0.00001 -0.00005 -0.00042 -0.00047 1.04791 D9 -3.14063 0.00002 -0.00004 -0.00010 -0.00013 -3.14076 D10 1.04702 0.00000 -0.00002 -0.00027 -0.00030 1.04672 D11 -1.04739 0.00000 -0.00003 -0.00011 -0.00015 -1.04754 D12 3.14133 -0.00001 0.00000 -0.00019 -0.00019 3.14114 D13 3.14152 0.00001 0.00001 -0.00014 -0.00013 3.14139 D14 1.04711 0.00000 0.00000 0.00002 0.00002 1.04713 D15 -1.04736 -0.00001 0.00003 -0.00006 -0.00002 -1.04738 D16 -1.04724 0.00000 -0.00001 -0.00021 -0.00021 -1.04745 D17 3.14154 -0.00001 -0.00002 -0.00004 -0.00006 3.14147 D18 1.04707 -0.00002 0.00002 -0.00012 -0.00011 1.04696 D19 1.04633 -0.00001 0.00006 -0.00001 0.00005 1.04637 D20 3.14071 0.00001 0.00002 -0.00002 0.00001 3.14071 D21 -1.04783 0.00000 0.00001 -0.00012 -0.00011 -1.04794 D22 3.14056 0.00001 0.00005 0.00022 0.00027 3.14082 D23 -1.04825 0.00002 0.00001 0.00021 0.00023 -1.04802 D24 1.04640 0.00001 0.00000 0.00011 0.00011 1.04651 D25 -1.04799 0.00000 0.00003 0.00006 0.00009 -1.04790 D26 1.04640 0.00001 -0.00001 0.00006 0.00005 1.04644 D27 3.14104 0.00000 -0.00002 -0.00005 -0.00007 3.14098 D28 -3.14086 -0.00001 0.00000 0.00004 0.00005 -3.14081 D29 1.04797 -0.00003 0.00002 -0.00021 -0.00019 1.04778 D30 -1.04664 0.00001 0.00006 0.00018 0.00023 -1.04640 D31 -1.04644 -0.00001 0.00000 0.00004 0.00003 -1.04640 D32 -3.14079 -0.00003 0.00001 -0.00022 -0.00021 -3.14100 D33 1.04779 0.00001 0.00005 0.00017 0.00022 1.04801 D34 1.04778 -0.00001 -0.00001 0.00007 0.00006 1.04784 D35 -1.04657 -0.00002 0.00001 -0.00019 -0.00018 -1.04675 D36 -3.14118 0.00001 0.00004 0.00020 0.00025 -3.14093 Item Value Threshold Converged? Maximum Force 0.043877 0.000450 NO RMS Force 0.009713 0.000300 NO Maximum Displacement 0.164379 0.001800 NO RMS Displacement 0.073069 0.001200 NO Predicted change in Energy=-3.744954D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.285982 -0.614874 1.719523 2 1 0 -0.309159 -1.512174 1.923863 3 1 0 1.339524 -0.871265 1.878892 4 1 0 0.011307 0.143777 2.461297 5 6 0 -1.787310 0.418709 -0.215729 6 1 0 -2.099610 1.196315 0.490598 7 1 0 -1.988599 0.787292 -1.228091 8 1 0 -2.423284 -0.457930 -0.048243 9 6 0 1.025634 1.509366 -0.293182 10 1 0 2.093009 1.292825 -0.171465 11 1 0 0.877979 1.897873 -1.307187 12 1 0 0.764675 2.307307 0.411206 13 6 0 0.476001 -1.313346 -1.210689 14 1 0 0.317993 -0.977110 -2.241701 15 1 0 1.532933 -1.583867 -1.106375 16 1 0 -0.116722 -2.223147 -1.062280 17 15 0 0.000089 -0.000114 -0.000065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095945 0.000000 3 H 1.095941 1.769447 0.000000 4 H 1.096005 1.770227 1.770217 0.000000 5 C 3.018615 3.238996 3.978512 3.236832 0.000000 6 H 3.237547 3.549067 4.246162 3.073672 1.095947 7 H 3.978469 4.247691 4.845674 4.245624 1.096014 8 H 3.238788 3.077362 4.247754 3.547827 1.095906 9 C 3.018354 3.978274 3.237875 3.237414 3.017977 10 H 3.237360 4.246037 3.074897 3.547567 3.977803 11 H 3.978106 4.845348 4.246439 4.246109 3.237741 12 H 3.237280 4.246138 3.547939 3.074297 3.236120 13 C 3.018297 3.237504 3.238305 3.977767 3.018698 14 H 3.977880 4.246356 4.246647 4.844443 3.238081 15 H 3.237211 3.546941 3.075228 4.245984 3.978388 16 H 3.238386 3.075641 3.549469 4.246683 3.238351 17 P 1.848417 2.466467 2.466468 2.465590 1.848437 6 7 8 9 10 6 H 0.000000 7 H 1.770174 0.000000 8 H 1.769644 1.769625 0.000000 9 C 3.237200 3.237444 3.978100 0.000000 10 H 4.245669 4.246357 4.845331 1.095899 0.000000 11 H 3.548274 3.075209 4.246537 1.095877 1.769815 12 H 3.073229 3.546584 4.245081 1.095888 1.770071 13 C 3.978260 3.238400 3.238653 3.018546 3.238338 14 H 4.246650 3.075855 3.549000 3.237290 3.548122 15 H 4.845111 4.247163 4.247238 3.238321 3.076215 16 H 4.246881 3.548825 3.076441 3.978460 4.247179 17 P 2.465954 2.466361 2.466709 1.848294 2.466047 11 12 13 14 15 11 H 0.000000 12 H 1.770126 0.000000 13 C 3.237719 3.977814 0.000000 14 H 3.074480 4.245566 1.095904 0.000000 15 H 3.548492 4.246705 1.095978 1.770084 0.000000 16 H 4.246436 4.844898 1.095940 1.769920 1.769742 17 P 2.466092 2.465345 1.848427 2.465870 2.466131 16 17 16 H 0.000000 17 P 2.466541 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 0.834358 -1.565330 -0.519773 2 1 0 1.265662 -1.470573 -1.522815 3 1 0 1.646127 -1.829107 0.167642 4 1 0 0.127453 -2.402689 -0.538262 5 6 0 -1.358465 0.398451 -1.188446 6 1 0 -2.105360 -0.402999 -1.218884 7 1 0 -1.873430 1.323785 -0.905929 8 1 0 -0.970477 0.530605 -2.204818 9 6 0 -0.707044 -0.211949 1.694477 10 1 0 0.075796 -0.450432 2.423369 11 1 0 -1.208884 0.702098 2.031552 12 1 0 -1.442455 -1.024128 1.717012 13 6 0 1.231126 1.378811 0.013822 14 1 0 0.765078 2.322358 0.319636 15 1 0 2.051081 1.170600 0.710593 16 1 0 1.668646 1.529774 -0.979592 17 15 0 0.000061 0.000054 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1918402 3.1911192 3.1907247 Standard basis: 3-21G (6D, 7F) There are 73 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. 73 basis functions, 123 primitive gaussians, 73 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 258.5233088134 Hartrees. Warning! P atom 17 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 73 RedAO= T NBF= 73 NBsUse= 73 1.00D-06 NBFU= 73 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.23D-01 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=4717720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -498.203750985 A.U. after 13 cycles Convg = 0.8516D-08 -V/T = 2.0057 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 0.002226312 -0.004725662 0.013399566 2 1 -0.001051825 0.001061138 -0.003964862 3 1 -0.000135721 0.001388950 -0.004030378 4 1 -0.000761933 0.001724676 -0.003629723 5 6 -0.013939421 0.003248755 -0.001737363 6 1 0.004045680 -0.000582325 0.000834574 7 1 0.004187248 -0.000792157 0.000070132 8 1 0.003962470 -0.001497223 0.000592131 9 6 0.007954474 0.011661497 -0.002235190 10 1 -0.001871643 -0.003661040 0.000765061 11 1 -0.002520887 -0.003327412 0.000165771 12 1 -0.002472651 -0.003063832 0.001023966 13 6 0.003750512 -0.010224643 -0.009408807 14 1 -0.001166560 0.003225939 0.002297027 15 1 -0.000595661 0.002991845 0.002896273 16 1 -0.001442356 0.002634794 0.002921104 17 15 -0.000168037 -0.000063300 0.000040719 ------------------------------------------------------------------- Cartesian Forces: Max 0.013939421 RMS 0.004508535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004306158 RMS 0.002280105 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= -1.48D-02 DEPred=-3.74D-03 R= 3.94D+00 SS= 1.41D+00 RLast= 3.42D-01 DXNew= 8.4853D-01 1.0245D+00 Trust test= 3.94D+00 RLast= 3.42D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04739 0.04740 0.04741 0.04742 0.08423 Eigenvalues --- 0.08424 0.08425 0.08427 0.08429 0.08429 Eigenvalues --- 0.08429 0.08430 0.08432 0.08433 0.08433 Eigenvalues --- 0.15449 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16315 0.16320 0.27280 Eigenvalues --- 0.34707 0.34707 0.34707 0.34709 0.34709 Eigenvalues --- 0.34709 0.34710 0.34710 0.34711 0.34711 Eigenvalues --- 0.34711 0.34841 0.67621 0.67640 0.67661 RFO step: Lambda=-2.55871015D-03 EMin= 4.73935138D-02 Quartic linear search produced a step of 0.07639. Iteration 1 RMS(Cart)= 0.01236095 RMS(Int)= 0.00031589 Iteration 2 RMS(Cart)= 0.00031291 RMS(Int)= 0.00015810 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00015810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07104 -0.00104 0.00010 -0.00296 -0.00286 2.06818 R2 2.07103 -0.00104 0.00010 -0.00297 -0.00287 2.06816 R3 2.07115 -0.00107 0.00011 -0.00307 -0.00297 2.06818 R4 3.49300 0.00188 0.01302 0.00946 0.02249 3.51549 R5 2.07104 -0.00102 0.00010 -0.00291 -0.00282 2.06823 R6 2.07117 -0.00110 0.00011 -0.00317 -0.00305 2.06811 R7 2.07096 -0.00101 0.00009 -0.00288 -0.00279 2.06817 R8 3.49304 0.00180 0.01302 0.00934 0.02236 3.51540 R9 2.07095 -0.00101 0.00010 -0.00289 -0.00279 2.06816 R10 2.07091 -0.00099 0.00010 -0.00283 -0.00273 2.06818 R11 2.07093 -0.00099 0.00010 -0.00281 -0.00271 2.06822 R12 3.49277 0.00196 0.01301 0.00960 0.02261 3.51538 R13 2.07096 -0.00100 0.00009 -0.00284 -0.00275 2.06821 R14 2.07110 -0.00104 0.00011 -0.00298 -0.00287 2.06823 R15 2.07103 -0.00101 0.00010 -0.00287 -0.00277 2.06825 R16 3.49302 0.00196 0.01303 0.00959 0.02262 3.51565 A1 1.87903 0.00431 0.00025 0.02609 0.02603 1.90506 A2 1.88016 0.00414 0.00032 0.02494 0.02499 1.90514 A3 1.94096 -0.00403 -0.00025 -0.02436 -0.02491 1.91605 A4 1.88014 0.00416 0.00033 0.02508 0.02513 1.90527 A5 1.94097 -0.00408 -0.00025 -0.02472 -0.02527 1.91570 A6 1.93976 -0.00377 -0.00035 -0.02265 -0.02328 1.91648 A7 1.88006 0.00419 0.00033 0.02529 0.02533 1.90539 A8 1.87937 0.00425 0.00029 0.02577 0.02576 1.90514 A9 1.94027 -0.00390 -0.00031 -0.02351 -0.02411 1.91615 A10 1.87926 0.00429 0.00027 0.02590 0.02587 1.90513 A11 1.94073 -0.00402 -0.00029 -0.02436 -0.02494 1.91579 A12 1.94129 -0.00407 -0.00024 -0.02464 -0.02518 1.91611 A13 1.87974 0.00421 0.00031 0.02541 0.02542 1.90515 A14 1.88012 0.00413 0.00034 0.02493 0.02498 1.90510 A15 1.94060 -0.00398 -0.00028 -0.02408 -0.02466 1.91594 A16 1.88023 0.00413 0.00032 0.02491 0.02496 1.90519 A17 1.94068 -0.00398 -0.00028 -0.02408 -0.02464 1.91604 A18 1.93970 -0.00379 -0.00035 -0.02278 -0.02341 1.91629 A19 1.88002 0.00416 0.00033 0.02508 0.02512 1.90513 A20 1.87981 0.00417 0.00030 0.02518 0.02520 1.90501 A21 1.94021 -0.00388 -0.00032 -0.02337 -0.02398 1.91623 A22 1.87944 0.00422 0.00029 0.02553 0.02553 1.90497 A23 1.94048 -0.00398 -0.00029 -0.02408 -0.02467 1.91581 A24 1.94105 -0.00397 -0.00025 -0.02397 -0.02451 1.91654 A25 1.91077 0.00002 0.00002 0.00023 0.00024 1.91101 A26 1.91064 -0.00002 0.00000 -0.00009 -0.00009 1.91054 A27 1.91048 0.00000 0.00000 -0.00006 -0.00006 1.91042 A28 1.91027 0.00004 -0.00004 0.00034 0.00030 1.91057 A29 1.91084 -0.00002 0.00000 -0.00014 -0.00014 1.91070 A30 1.91081 -0.00002 0.00002 -0.00028 -0.00026 1.91055 D1 1.04848 -0.00003 0.00001 -0.00049 -0.00049 1.04799 D2 -3.14067 0.00001 -0.00003 0.00001 -0.00002 -3.14069 D3 -1.04616 -0.00002 0.00000 -0.00042 -0.00043 -1.04658 D4 -3.14072 -0.00003 -0.00002 -0.00044 -0.00045 -3.14117 D5 -1.04668 0.00002 -0.00005 0.00006 0.00001 -1.04667 D6 1.04783 -0.00002 -0.00003 -0.00037 -0.00039 1.04744 D7 -1.04612 -0.00003 0.00000 -0.00050 -0.00050 -1.04662 D8 1.04791 0.00001 -0.00004 0.00000 -0.00003 1.04788 D9 -3.14076 -0.00002 -0.00001 -0.00043 -0.00043 -3.14120 D10 1.04672 0.00001 -0.00002 0.00003 0.00001 1.04673 D11 -1.04754 -0.00001 -0.00001 -0.00020 -0.00021 -1.04775 D12 3.14114 0.00001 -0.00001 0.00002 0.00000 3.14114 D13 3.14139 0.00000 -0.00001 -0.00010 -0.00011 3.14128 D14 1.04713 -0.00002 0.00000 -0.00033 -0.00033 1.04680 D15 -1.04738 0.00000 0.00000 -0.00011 -0.00012 -1.04750 D16 -1.04745 -0.00002 -0.00002 -0.00024 -0.00025 -1.04770 D17 3.14147 -0.00003 0.00000 -0.00047 -0.00047 3.14100 D18 1.04696 -0.00001 -0.00001 -0.00026 -0.00026 1.04670 D19 1.04637 0.00000 0.00000 0.00004 0.00004 1.04641 D20 3.14071 0.00003 0.00000 0.00047 0.00047 3.14118 D21 -1.04794 0.00002 -0.00001 0.00033 0.00032 -1.04762 D22 3.14082 -0.00002 0.00002 -0.00015 -0.00013 3.14069 D23 -1.04802 0.00002 0.00002 0.00028 0.00030 -1.04772 D24 1.04651 0.00000 0.00001 0.00014 0.00015 1.04666 D25 -1.04790 -0.00001 0.00001 -0.00007 -0.00006 -1.04796 D26 1.04644 0.00002 0.00000 0.00036 0.00037 1.04681 D27 3.14098 0.00001 -0.00001 0.00023 0.00022 3.14120 D28 -3.14081 0.00002 0.00000 0.00028 0.00028 -3.14053 D29 1.04778 0.00001 -0.00001 0.00012 0.00011 1.04788 D30 -1.04640 -0.00001 0.00002 -0.00004 -0.00002 -1.04642 D31 -1.04640 0.00001 0.00000 0.00017 0.00017 -1.04624 D32 -3.14100 0.00000 -0.00002 0.00001 -0.00001 -3.14101 D33 1.04801 -0.00002 0.00002 -0.00015 -0.00014 1.04787 D34 1.04784 0.00002 0.00000 0.00021 0.00022 1.04806 D35 -1.04675 0.00000 -0.00001 0.00005 0.00004 -1.04671 D36 -3.14093 -0.00002 0.00002 -0.00011 -0.00009 -3.14102 Item Value Threshold Converged? Maximum Force 0.004306 0.000450 NO RMS Force 0.002280 0.000300 NO Maximum Displacement 0.030039 0.001800 NO RMS Displacement 0.012509 0.001200 NO Predicted change in Energy=-1.304606D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.287739 -0.618695 1.730742 2 1 0 -0.316829 -1.513271 1.909656 3 1 0 1.345194 -0.867503 1.863579 4 1 0 0.007189 0.154644 2.452562 5 6 0 -1.799113 0.421314 -0.217187 6 1 0 -2.086675 1.198427 0.497824 7 1 0 -1.973544 0.786266 -1.234091 8 1 0 -2.411533 -0.469280 -0.045262 9 6 0 1.032257 1.519090 -0.294952 10 1 0 2.091967 1.276929 -0.167913 11 1 0 0.867402 1.887076 -1.312394 12 1 0 0.754375 2.300594 0.419097 13 6 0 0.478893 -1.321587 -1.218355 14 1 0 0.312574 -0.962704 -2.238825 15 1 0 1.536679 -1.573611 -1.094213 16 1 0 -0.125890 -2.218123 -1.050039 17 15 0 -0.000243 0.000071 0.000143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094431 0.000000 3 H 1.094423 1.783665 0.000000 4 H 1.094433 1.783725 1.783800 0.000000 5 C 3.038255 3.234694 3.984633 3.234408 0.000000 6 H 3.234171 3.532553 4.232148 3.048729 1.094458 7 H 3.984664 4.232696 4.831618 4.232453 1.094399 8 H 3.234593 3.049494 4.232642 3.532510 1.094429 9 C 3.037741 3.984413 3.233112 3.234395 3.037732 10 H 3.233191 4.231289 3.046838 3.531673 3.984345 11 H 3.984417 4.831809 4.231170 4.232752 3.233920 12 H 3.234256 4.232590 3.531634 3.049323 3.233706 13 C 3.037725 3.233321 3.233417 3.984645 3.037984 14 H 3.984523 4.231922 4.231440 4.832270 3.234462 15 H 3.232969 3.530207 3.046931 4.231527 3.984520 16 H 3.234503 3.048453 3.532342 4.232724 3.234183 17 P 1.860317 2.456964 2.456681 2.457297 1.860271 6 7 8 9 10 6 H 0.000000 7 H 1.783873 0.000000 8 H 1.783738 1.783688 0.000000 9 C 3.234047 3.233242 3.984427 0.000000 10 H 4.232070 4.231532 4.831749 1.094424 0.000000 11 H 3.532379 3.047768 4.231957 1.094431 1.783725 12 H 3.048366 3.530972 4.232116 1.094455 1.783710 13 C 3.984706 3.233843 3.233750 3.037817 3.233840 14 H 4.232745 3.048724 3.532130 3.233557 3.531412 15 H 4.831922 4.232050 4.231811 3.233892 3.048270 16 H 4.232419 3.531862 3.048310 3.984749 4.232308 17 P 2.457019 2.456695 2.456964 1.860258 2.456818 11 12 13 14 15 11 H 0.000000 12 H 1.783769 0.000000 13 C 3.233466 3.984638 0.000000 14 H 3.047517 4.231885 1.094449 0.000000 15 H 3.531556 4.232206 1.094458 1.783754 0.000000 16 H 4.231799 4.832394 1.094473 1.783687 1.783672 17 P 2.456899 2.457108 1.860400 2.457187 2.456871 16 17 16 H 0.000000 17 P 2.457448 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 1.255707 -0.787765 -1.124056 2 1 0 1.454045 -0.130372 -1.976275 3 1 0 2.188023 -0.956771 -0.576346 4 1 0 0.875611 -1.746336 -1.490734 5 6 0 -1.581478 0.283115 -0.938070 6 1 0 -1.971382 -0.671880 -1.303855 7 1 0 -2.323822 0.746282 -0.280719 8 1 0 -1.393725 0.944261 -1.789780 9 6 0 -0.329390 -1.123554 1.445493 10 1 0 0.598152 -1.293924 2.000835 11 1 0 -1.067194 -0.664482 2.110833 12 1 0 -0.715675 -2.083343 1.088531 13 6 0 0.655199 1.628186 0.616732 14 1 0 -0.079264 2.096047 1.279670 15 1 0 1.586279 1.467164 1.168999 16 1 0 0.850412 2.294080 -0.229642 17 15 0 -0.000112 -0.000041 -0.000140 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1705811 3.1701062 3.1698344 Standard basis: 3-21G (6D, 7F) There are 73 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. 73 basis functions, 123 primitive gaussians, 73 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 257.8355958260 Hartrees. Warning! P atom 17 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 73 RedAO= T NBF= 73 NBsUse= 73 1.00D-06 NBFU= 73 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.23D-01 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=4717720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -498.205395072 A.U. after 13 cycles Convg = 0.7133D-08 -V/T = 2.0058 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 0.000557499 -0.001312952 0.003538025 2 1 0.000001729 0.000578704 -0.000993619 3 1 -0.000433145 0.000436742 -0.000974282 4 1 -0.000081034 0.000149209 -0.001162341 5 6 -0.003681844 0.000839488 -0.000438459 6 1 0.001010411 -0.000465705 -0.000067988 7 1 0.001025663 -0.000289506 0.000386477 8 1 0.001131276 -0.000008703 0.000069394 9 6 0.002128810 0.003128277 -0.000610261 10 1 -0.000798277 -0.000673186 0.000124070 11 1 -0.000540671 -0.000943110 0.000429349 12 1 -0.000517843 -0.001095911 -0.000035617 13 6 0.001022823 -0.002685831 -0.002491618 14 1 -0.000202390 0.000644203 0.000955308 15 1 -0.000550597 0.000782325 0.000623633 16 1 -0.000090815 0.001000655 0.000656463 17 15 0.000018406 -0.000084699 -0.000008535 ------------------------------------------------------------------- Cartesian Forces: Max 0.003681844 RMS 0.001205125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001059168 RMS 0.000595098 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= -1.64D-03 DEPred=-1.30D-03 R= 1.26D+00 SS= 1.41D+00 RLast= 1.31D-01 DXNew= 1.4270D+00 3.9154D-01 Trust test= 1.26D+00 RLast= 1.31D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04739 0.04740 0.04741 0.04742 0.08422 Eigenvalues --- 0.08424 0.08427 0.08614 0.08614 0.08615 Eigenvalues --- 0.08615 0.08616 0.08616 0.08616 0.08618 Eigenvalues --- 0.11458 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16013 0.16316 0.16319 0.27805 Eigenvalues --- 0.34680 0.34707 0.34707 0.34708 0.34709 Eigenvalues --- 0.34709 0.34709 0.34710 0.34710 0.34711 Eigenvalues --- 0.34711 0.34712 0.67622 0.67641 0.67661 RFO step: Lambda=-1.03472587D-05 EMin= 4.73913590D-02 Quartic linear search produced a step of 0.33218. Iteration 1 RMS(Cart)= 0.00410494 RMS(Int)= 0.00007965 Iteration 2 RMS(Cart)= 0.00003308 RMS(Int)= 0.00007383 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06818 -0.00064 -0.00095 -0.00146 -0.00241 2.06576 R2 2.06816 -0.00064 -0.00095 -0.00146 -0.00242 2.06574 R3 2.06818 -0.00064 -0.00099 -0.00145 -0.00243 2.06574 R4 3.51549 0.00044 0.00747 0.00007 0.00754 3.52303 R5 2.06823 -0.00063 -0.00094 -0.00146 -0.00239 2.06583 R6 2.06811 -0.00062 -0.00101 -0.00134 -0.00235 2.06576 R7 2.06817 -0.00063 -0.00093 -0.00145 -0.00237 2.06580 R8 3.51540 0.00052 0.00743 0.00027 0.00770 3.52311 R9 2.06816 -0.00060 -0.00093 -0.00135 -0.00227 2.06589 R10 2.06818 -0.00064 -0.00091 -0.00150 -0.00241 2.06576 R11 2.06822 -0.00068 -0.00090 -0.00169 -0.00259 2.06563 R12 3.51538 0.00051 0.00751 0.00017 0.00768 3.52305 R13 2.06821 -0.00065 -0.00091 -0.00154 -0.00246 2.06575 R14 2.06823 -0.00065 -0.00095 -0.00152 -0.00247 2.06575 R15 2.06825 -0.00066 -0.00092 -0.00158 -0.00250 2.06575 R16 3.51565 0.00040 0.00752 -0.00005 0.00747 3.52312 A1 1.90506 0.00100 0.00865 -0.00010 0.00840 1.91347 A2 1.90514 0.00101 0.00830 0.00018 0.00834 1.91349 A3 1.91605 -0.00097 -0.00827 0.00036 -0.00805 1.90800 A4 1.90527 0.00099 0.00835 -0.00005 0.00816 1.91343 A5 1.91570 -0.00098 -0.00839 0.00035 -0.00818 1.90752 A6 1.91648 -0.00102 -0.00773 -0.00073 -0.00860 1.90788 A7 1.90539 0.00096 0.00841 -0.00033 0.00795 1.91334 A8 1.90514 0.00096 0.00856 -0.00052 0.00791 1.91304 A9 1.91615 -0.00094 -0.00801 0.00028 -0.00787 1.90828 A10 1.90513 0.00099 0.00859 -0.00016 0.00830 1.91343 A11 1.91579 -0.00098 -0.00829 0.00026 -0.00817 1.90763 A12 1.91611 -0.00096 -0.00836 0.00045 -0.00805 1.90806 A13 1.90515 0.00095 0.00844 -0.00029 0.00802 1.91317 A14 1.90510 0.00096 0.00830 -0.00016 0.00801 1.91311 A15 1.91594 -0.00083 -0.00819 0.00148 -0.00684 1.90910 A16 1.90519 0.00103 0.00829 0.00025 0.00840 1.91358 A17 1.91604 -0.00102 -0.00819 -0.00028 -0.00860 1.90744 A18 1.91629 -0.00106 -0.00778 -0.00100 -0.00891 1.90738 A19 1.90513 0.00099 0.00834 0.00005 0.00826 1.91339 A20 1.90501 0.00103 0.00837 0.00025 0.00848 1.91349 A21 1.91623 -0.00100 -0.00797 -0.00021 -0.00831 1.90791 A22 1.90497 0.00100 0.00848 -0.00008 0.00826 1.91324 A23 1.91581 -0.00093 -0.00819 0.00057 -0.00776 1.90805 A24 1.91654 -0.00105 -0.00814 -0.00057 -0.00885 1.90769 A25 1.91101 -0.00002 0.00008 -0.00031 -0.00023 1.91079 A26 1.91054 0.00002 -0.00003 0.00026 0.00023 1.91077 A27 1.91042 0.00000 -0.00002 0.00010 0.00008 1.91050 A28 1.91057 -0.00001 0.00010 -0.00029 -0.00019 1.91038 A29 1.91070 0.00002 -0.00005 0.00014 0.00009 1.91079 A30 1.91055 -0.00001 -0.00008 0.00010 0.00002 1.91057 D1 1.04799 0.00000 -0.00016 0.00012 -0.00004 1.04795 D2 -3.14069 -0.00002 -0.00001 -0.00027 -0.00028 -3.14097 D3 -1.04658 -0.00001 -0.00014 0.00008 -0.00007 -1.04665 D4 -3.14117 0.00002 -0.00015 0.00043 0.00028 -3.14088 D5 -1.04667 0.00001 0.00000 0.00004 0.00005 -1.04662 D6 1.04744 0.00002 -0.00013 0.00039 0.00026 1.04770 D7 -1.04662 0.00000 -0.00016 0.00013 -0.00003 -1.04665 D8 1.04788 -0.00001 -0.00001 -0.00026 -0.00027 1.04761 D9 -3.14120 -0.00001 -0.00014 0.00009 -0.00005 -3.14125 D10 1.04673 -0.00001 0.00000 -0.00043 -0.00042 1.04631 D11 -1.04775 -0.00002 -0.00007 -0.00037 -0.00044 -1.04819 D12 3.14114 -0.00001 0.00000 -0.00041 -0.00041 3.14073 D13 3.14128 -0.00002 -0.00004 -0.00050 -0.00054 3.14074 D14 1.04680 -0.00003 -0.00011 -0.00044 -0.00055 1.04624 D15 -1.04750 -0.00002 -0.00004 -0.00048 -0.00052 -1.04802 D16 -1.04770 -0.00001 -0.00008 -0.00025 -0.00033 -1.04803 D17 3.14100 -0.00001 -0.00016 -0.00019 -0.00035 3.14065 D18 1.04670 -0.00001 -0.00009 -0.00022 -0.00031 1.04639 D19 1.04641 0.00001 0.00001 0.00007 0.00008 1.04649 D20 3.14118 -0.00001 0.00015 -0.00033 -0.00018 3.14100 D21 -1.04762 -0.00001 0.00011 -0.00028 -0.00017 -1.04779 D22 3.14069 0.00003 -0.00004 0.00046 0.00041 3.14110 D23 -1.04772 0.00001 0.00010 0.00006 0.00015 -1.04757 D24 1.04666 0.00001 0.00005 0.00011 0.00016 1.04682 D25 -1.04796 0.00000 -0.00002 -0.00004 -0.00005 -1.04801 D26 1.04681 -0.00002 0.00012 -0.00044 -0.00031 1.04650 D27 3.14120 -0.00002 0.00007 -0.00038 -0.00030 3.14089 D28 -3.14053 -0.00002 0.00009 -0.00031 -0.00022 -3.14075 D29 1.04788 0.00000 0.00004 -0.00008 -0.00004 1.04784 D30 -1.04642 0.00001 -0.00001 0.00013 0.00012 -1.04630 D31 -1.04624 0.00000 0.00006 -0.00003 0.00002 -1.04621 D32 -3.14101 0.00001 0.00000 0.00020 0.00020 -3.14081 D33 1.04787 0.00002 -0.00005 0.00041 0.00036 1.04823 D34 1.04806 -0.00001 0.00007 -0.00013 -0.00006 1.04800 D35 -1.04671 0.00001 0.00001 0.00010 0.00011 -1.04660 D36 -3.14102 0.00002 -0.00003 0.00031 0.00028 -3.14074 Item Value Threshold Converged? Maximum Force 0.001059 0.000450 NO RMS Force 0.000595 0.000300 NO Maximum Displacement 0.010012 0.001800 NO RMS Displacement 0.004122 0.001200 NO Predicted change in Energy=-1.115514D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.288249 -0.620260 1.734483 2 1 0 -0.319015 -1.513104 1.904920 3 1 0 1.346056 -0.866258 1.858957 4 1 0 0.005688 0.157920 2.448319 5 6 0 -1.802756 0.422265 -0.217545 6 1 0 -2.081923 1.198277 0.500049 7 1 0 -1.968246 0.786289 -1.234938 8 1 0 -2.407253 -0.471987 -0.044560 9 6 0 1.034637 1.522296 -0.295711 10 1 0 2.091369 1.273434 -0.167181 11 1 0 0.863669 1.882909 -1.313412 12 1 0 0.750286 2.296923 0.421177 13 6 0 0.480113 -1.324561 -1.221005 14 1 0 0.310993 -0.958154 -2.236936 15 1 0 1.537165 -1.570771 -1.090633 16 1 0 -0.128615 -2.215464 -1.045739 17 15 0 0.000021 -0.000115 0.000128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093155 0.000000 3 H 1.093145 1.786893 0.000000 4 H 1.093145 1.786906 1.786862 0.000000 5 C 3.044597 3.232955 3.985871 3.232209 0.000000 6 H 3.232432 3.526059 4.226107 3.039115 1.093193 7 H 3.985926 4.226805 4.825733 4.225831 1.093156 8 H 3.233065 3.040581 4.226838 3.526119 1.093173 9 C 3.044557 3.986076 3.231836 3.232639 3.044172 10 H 3.233210 4.227097 3.039574 3.526369 3.986381 11 H 3.985803 4.825899 4.225463 4.226386 3.231753 12 H 3.232369 4.226252 3.525318 3.039583 3.231151 13 C 3.044299 3.231959 3.232036 3.985820 3.044638 14 H 3.985832 4.226092 4.225652 4.826018 3.232868 15 H 3.231802 3.524495 3.038575 4.225870 3.986170 16 H 3.232350 3.039071 3.525942 4.226042 3.232069 17 P 1.864307 2.453396 2.453010 2.453292 1.864348 6 7 8 9 10 6 H 0.000000 7 H 1.786851 0.000000 8 H 1.786679 1.786893 0.000000 9 C 3.232827 3.231279 3.985831 0.000000 10 H 4.226963 4.225860 4.826918 1.093222 0.000000 11 H 3.526169 3.037840 4.225452 1.093155 1.786772 12 H 3.038857 3.523514 4.225379 1.093082 1.786672 13 C 3.986322 3.232699 3.232303 3.044382 3.233615 14 H 4.226976 3.040068 3.525866 3.231819 3.526132 15 H 4.826561 4.226638 4.226113 3.232879 3.041284 16 H 4.225932 3.525701 3.038793 3.985794 4.227600 17 P 2.453682 2.453140 2.453493 1.864320 2.454314 11 12 13 14 15 11 H 0.000000 12 H 1.786914 0.000000 13 C 3.231643 3.985586 0.000000 14 H 3.038089 4.225408 1.093148 0.000000 15 H 3.525781 4.226560 1.093149 1.786843 0.000000 16 H 4.225273 4.825552 1.093150 1.786906 1.786747 17 P 2.452968 2.452869 1.864352 2.453365 2.453473 16 17 16 H 0.000000 17 P 2.453193 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 1.092072 -1.282420 0.799184 2 1 0 1.573149 -1.882620 0.022452 3 1 0 1.854639 -0.782395 1.402037 4 1 0 0.483720 -1.927888 1.438125 5 6 0 -1.303550 -0.847462 -1.028760 6 1 0 -1.907471 -1.494161 -0.386787 7 1 0 -1.942554 -0.093062 -1.495175 8 1 0 -0.819288 -1.448213 -1.803108 9 6 0 -0.821975 1.027007 1.321012 10 1 0 -0.056552 1.522830 1.923857 11 1 0 -1.460955 1.778004 0.849105 12 1 0 -1.427506 0.377632 1.958565 13 6 0 1.033492 1.102956 -1.091400 14 1 0 0.391067 1.854316 -1.558005 15 1 0 1.797334 1.597810 -0.485893 16 1 0 1.513436 0.498268 -1.865340 17 15 0 0.000050 -0.000067 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1639422 3.1634405 3.1632062 Standard basis: 3-21G (6D, 7F) There are 73 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. 73 basis functions, 123 primitive gaussians, 73 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 257.6481274207 Hartrees. Warning! P atom 17 may be hypervalent but has no d functions. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 73 RedAO= T NBF= 73 NBsUse= 73 1.00D-06 NBFU= 73 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) 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=4717720. SCF Done: E(RB3LYP) = -498.205529604 A.U. after 11 cycles Convg = 0.2572D-08 -V/T = 2.0058 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 0.000032021 0.000032956 -0.000058645 2 1 -0.000049282 0.000038648 0.000049435 3 1 0.000035442 0.000005979 0.000054644 4 1 -0.000034760 -0.000058993 0.000085576 5 6 0.000007069 -0.000010429 -0.000029353 6 1 0.000012912 -0.000025289 -0.000006923 7 1 -0.000026287 0.000043378 -0.000013457 8 1 -0.000020139 -0.000017283 0.000015659 9 6 -0.000018997 -0.000093060 -0.000025239 10 1 -0.000040391 -0.000045960 0.000055311 11 1 -0.000017665 0.000116895 0.000016412 12 1 0.000041287 0.000122119 -0.000034600 13 6 -0.000051397 0.000120688 0.000139558 14 1 -0.000038561 -0.000077523 -0.000061723 15 1 0.000012367 -0.000004201 -0.000026782 16 1 0.000039215 -0.000061195 -0.000094757 17 15 0.000117164 -0.000086729 -0.000065118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139558 RMS 0.000057894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000165069 RMS 0.000049723 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= -1.35D-04 DEPred=-1.12D-04 R= 1.21D+00 SS= 1.41D+00 RLast= 4.38D-02 DXNew= 1.4270D+00 1.3146D-01 Trust test= 1.21D+00 RLast= 4.38D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04738 0.04740 0.04741 0.04742 0.08417 Eigenvalues --- 0.08423 0.08425 0.08661 0.08674 0.08675 Eigenvalues --- 0.08677 0.08678 0.08679 0.08680 0.08681 Eigenvalues --- 0.11440 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16150 0.16316 0.16330 0.27047 Eigenvalues --- 0.34541 0.34707 0.34707 0.34708 0.34709 Eigenvalues --- 0.34709 0.34709 0.34710 0.34710 0.34711 Eigenvalues --- 0.34712 0.34731 0.67622 0.67642 0.67663 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.83890463D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96457 0.03543 Iteration 1 RMS(Cart)= 0.00052810 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06576 0.00000 0.00009 -0.00007 0.00001 2.06578 R2 2.06574 0.00004 0.00009 0.00003 0.00012 2.06586 R3 2.06574 0.00002 0.00009 -0.00001 0.00007 2.06582 R4 3.52303 0.00011 -0.00027 0.00041 0.00015 3.52318 R5 2.06583 -0.00002 0.00008 -0.00014 -0.00006 2.06578 R6 2.06576 0.00003 0.00008 0.00001 0.00009 2.06585 R7 2.06580 0.00003 0.00008 0.00000 0.00008 2.06588 R8 3.52311 0.00003 -0.00027 0.00030 0.00002 3.52313 R9 2.06589 -0.00002 0.00008 -0.00013 -0.00005 2.06584 R10 2.06576 0.00003 0.00009 0.00000 0.00008 2.06585 R11 2.06563 0.00005 0.00009 0.00006 0.00015 2.06578 R12 3.52305 0.00006 -0.00027 0.00034 0.00007 3.52312 R13 2.06575 0.00004 0.00009 0.00002 0.00011 2.06586 R14 2.06575 0.00001 0.00009 -0.00006 0.00003 2.06578 R15 2.06575 0.00002 0.00009 -0.00004 0.00005 2.06580 R16 3.52312 0.00003 -0.00026 0.00030 0.00004 3.52315 A1 1.91347 -0.00001 -0.00030 0.00036 0.00006 1.91353 A2 1.91349 -0.00010 -0.00030 -0.00045 -0.00075 1.91274 A3 1.90800 0.00000 0.00029 -0.00030 -0.00002 1.90798 A4 1.91343 -0.00006 -0.00029 -0.00001 -0.00030 1.91313 A5 1.90752 0.00005 0.00029 0.00011 0.00040 1.90792 A6 1.90788 0.00011 0.00030 0.00030 0.00061 1.90848 A7 1.91334 -0.00002 -0.00028 0.00016 -0.00012 1.91322 A8 1.91304 0.00000 -0.00028 0.00020 -0.00008 1.91296 A9 1.90828 -0.00003 0.00028 -0.00054 -0.00026 1.90802 A10 1.91343 0.00000 -0.00029 0.00037 0.00008 1.91350 A11 1.90763 0.00005 0.00029 0.00004 0.00033 1.90795 A12 1.90806 0.00001 0.00029 -0.00023 0.00006 1.90812 A13 1.91317 0.00003 -0.00028 0.00054 0.00026 1.91343 A14 1.91311 -0.00003 -0.00028 0.00005 -0.00023 1.91288 A15 1.90910 -0.00014 0.00024 -0.00108 -0.00083 1.90826 A16 1.91358 -0.00014 -0.00030 -0.00053 -0.00083 1.91275 A17 1.90744 0.00011 0.00030 0.00037 0.00067 1.90811 A18 1.90738 0.00017 0.00032 0.00065 0.00096 1.90834 A19 1.91339 -0.00004 -0.00029 0.00008 -0.00022 1.91318 A20 1.91349 -0.00012 -0.00030 -0.00048 -0.00078 1.91271 A21 1.90791 0.00008 0.00029 0.00017 0.00047 1.90838 A22 1.91324 -0.00006 -0.00029 -0.00005 -0.00034 1.91289 A23 1.90805 0.00000 0.00028 -0.00027 0.00001 1.90806 A24 1.90769 0.00015 0.00031 0.00056 0.00087 1.90857 A25 1.91079 -0.00002 0.00001 -0.00022 -0.00021 1.91058 A26 1.91077 -0.00002 -0.00001 -0.00007 -0.00008 1.91069 A27 1.91050 0.00004 0.00000 0.00032 0.00032 1.91082 A28 1.91038 0.00002 0.00001 0.00002 0.00002 1.91040 A29 1.91079 -0.00002 0.00000 -0.00012 -0.00012 1.91067 A30 1.91057 0.00000 0.00000 0.00007 0.00006 1.91064 D1 1.04795 -0.00003 0.00000 -0.00025 -0.00024 1.04771 D2 -3.14097 -0.00003 0.00001 -0.00040 -0.00039 -3.14137 D3 -1.04665 -0.00002 0.00000 -0.00017 -0.00017 -1.04682 D4 -3.14088 0.00000 -0.00001 0.00007 0.00006 -3.14082 D5 -1.04662 0.00000 0.00000 -0.00008 -0.00008 -1.04671 D6 1.04770 0.00001 -0.00001 0.00015 0.00014 1.04784 D7 -1.04665 0.00002 0.00000 0.00031 0.00031 -1.04634 D8 1.04761 0.00002 0.00001 0.00015 0.00016 1.04777 D9 -3.14125 0.00003 0.00000 0.00039 0.00039 -3.14086 D10 1.04631 -0.00003 0.00002 -0.00030 -0.00029 1.04602 D11 -1.04819 0.00000 0.00002 -0.00009 -0.00007 -1.04827 D12 3.14073 0.00000 0.00001 -0.00011 -0.00009 3.14064 D13 3.14074 -0.00003 0.00002 -0.00041 -0.00039 3.14035 D14 1.04624 -0.00001 0.00002 -0.00020 -0.00018 1.04606 D15 -1.04802 -0.00001 0.00002 -0.00022 -0.00020 -1.04822 D16 -1.04803 -0.00001 0.00001 -0.00008 -0.00006 -1.04810 D17 3.14065 0.00002 0.00001 0.00014 0.00015 3.14080 D18 1.04639 0.00002 0.00001 0.00012 0.00013 1.04652 D19 1.04649 0.00001 0.00000 0.00012 0.00012 1.04660 D20 3.14100 -0.00002 0.00001 -0.00018 -0.00017 3.14082 D21 -1.04779 -0.00003 0.00001 -0.00027 -0.00027 -1.04806 D22 3.14110 0.00003 -0.00001 0.00035 0.00033 3.14144 D23 -1.04757 0.00000 -0.00001 0.00005 0.00004 -1.04753 D24 1.04682 -0.00001 -0.00001 -0.00004 -0.00005 1.04677 D25 -1.04801 0.00003 0.00000 0.00031 0.00031 -1.04770 D26 1.04650 0.00000 0.00001 0.00001 0.00003 1.04652 D27 3.14089 -0.00001 0.00001 -0.00008 -0.00007 3.14082 D28 -3.14075 -0.00003 0.00001 -0.00045 -0.00045 -3.14119 D29 1.04784 -0.00001 0.00000 -0.00032 -0.00032 1.04752 D30 -1.04630 -0.00002 0.00000 -0.00031 -0.00031 -1.04661 D31 -1.04621 -0.00002 0.00000 -0.00042 -0.00042 -1.04663 D32 -3.14081 -0.00001 -0.00001 -0.00028 -0.00029 -3.14110 D33 1.04823 -0.00002 -0.00001 -0.00027 -0.00028 1.04795 D34 1.04800 -0.00001 0.00000 -0.00031 -0.00030 1.04769 D35 -1.04660 0.00000 0.00000 -0.00017 -0.00017 -1.04677 D36 -3.14074 -0.00001 -0.00001 -0.00016 -0.00017 -3.14091 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.001512 0.001800 YES RMS Displacement 0.000528 0.001200 YES Predicted change in Energy=-6.009204D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0932 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0931 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8643 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.0932 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0932 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0932 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8643 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0932 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0932 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0931 -DE/DX = 0.0001 ! ! R12 R(9,17) 1.8643 -DE/DX = 0.0001 ! ! R13 R(13,14) 1.0931 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0931 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0931 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8644 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.6335 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6348 -DE/DX = -0.0001 ! ! A3 A(2,1,17) 109.3203 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6315 -DE/DX = -0.0001 ! ! A5 A(3,1,17) 109.2926 -DE/DX = 0.0001 ! ! A6 A(4,1,17) 109.3132 -DE/DX = 0.0001 ! ! A7 A(6,5,7) 109.6261 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.6092 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.3366 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.6314 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.2989 -DE/DX = 0.0001 ! ! A12 A(8,5,17) 109.3238 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.6168 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.6132 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.3831 -DE/DX = -0.0001 ! ! A16 A(11,9,12) 109.6401 -DE/DX = -0.0001 ! ! A17 A(11,9,17) 109.2882 -DE/DX = 0.0001 ! ! A18 A(12,9,17) 109.2846 -DE/DX = 0.0002 ! ! A19 A(14,13,15) 109.6292 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.635 -DE/DX = -0.0001 ! ! A21 A(14,13,17) 109.3154 -DE/DX = 0.0001 ! ! A22 A(15,13,16) 109.6204 -DE/DX = -0.0001 ! ! A23 A(15,13,17) 109.3232 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.3027 -DE/DX = 0.0001 ! ! A25 A(1,17,5) 109.4799 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.479 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4638 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4567 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4801 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4677 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 60.0431 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -179.9646 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -59.9686 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -179.9593 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -59.967 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.029 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -59.9685 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.0238 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -179.9802 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9489 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0571 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 179.9507 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9512 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 59.9452 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.047 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0478 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 179.9462 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 59.9539 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9594 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 179.9659 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0342 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 179.9721 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0214 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9785 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0466 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 59.9599 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9598 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -179.9516 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 60.0368 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -59.9487 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -59.9436 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -179.9552 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 60.0592 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 60.0459 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -59.9657 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -179.9513 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.288249 -0.620260 1.734483 2 1 0 -0.319015 -1.513104 1.904920 3 1 0 1.346056 -0.866258 1.858957 4 1 0 0.005688 0.157920 2.448319 5 6 0 -1.802756 0.422265 -0.217545 6 1 0 -2.081923 1.198277 0.500049 7 1 0 -1.968246 0.786289 -1.234938 8 1 0 -2.407253 -0.471987 -0.044560 9 6 0 1.034637 1.522296 -0.295711 10 1 0 2.091369 1.273434 -0.167181 11 1 0 0.863669 1.882909 -1.313412 12 1 0 0.750286 2.296923 0.421177 13 6 0 0.480113 -1.324561 -1.221005 14 1 0 0.310993 -0.958154 -2.236936 15 1 0 1.537165 -1.570771 -1.090633 16 1 0 -0.128615 -2.215464 -1.045739 17 15 0 0.000021 -0.000115 0.000128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093155 0.000000 3 H 1.093145 1.786893 0.000000 4 H 1.093145 1.786906 1.786862 0.000000 5 C 3.044597 3.232955 3.985871 3.232209 0.000000 6 H 3.232432 3.526059 4.226107 3.039115 1.093193 7 H 3.985926 4.226805 4.825733 4.225831 1.093156 8 H 3.233065 3.040581 4.226838 3.526119 1.093173 9 C 3.044557 3.986076 3.231836 3.232639 3.044172 10 H 3.233210 4.227097 3.039574 3.526369 3.986381 11 H 3.985803 4.825899 4.225463 4.226386 3.231753 12 H 3.232369 4.226252 3.525318 3.039583 3.231151 13 C 3.044299 3.231959 3.232036 3.985820 3.044638 14 H 3.985832 4.226092 4.225652 4.826018 3.232868 15 H 3.231802 3.524495 3.038575 4.225870 3.986170 16 H 3.232350 3.039071 3.525942 4.226042 3.232069 17 P 1.864307 2.453396 2.453010 2.453292 1.864348 6 7 8 9 10 6 H 0.000000 7 H 1.786851 0.000000 8 H 1.786679 1.786893 0.000000 9 C 3.232827 3.231279 3.985831 0.000000 10 H 4.226963 4.225860 4.826918 1.093222 0.000000 11 H 3.526169 3.037840 4.225452 1.093155 1.786772 12 H 3.038857 3.523514 4.225379 1.093082 1.786672 13 C 3.986322 3.232699 3.232303 3.044382 3.233615 14 H 4.226976 3.040068 3.525866 3.231819 3.526132 15 H 4.826561 4.226638 4.226113 3.232879 3.041284 16 H 4.225932 3.525701 3.038793 3.985794 4.227600 17 P 2.453682 2.453140 2.453493 1.864320 2.454314 11 12 13 14 15 11 H 0.000000 12 H 1.786914 0.000000 13 C 3.231643 3.985586 0.000000 14 H 3.038089 4.225408 1.093148 0.000000 15 H 3.525781 4.226560 1.093149 1.786843 0.000000 16 H 4.225273 4.825552 1.093150 1.786906 1.786747 17 P 2.452968 2.452869 1.864352 2.453365 2.453473 16 17 16 H 0.000000 17 P 2.453193 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 1.092072 -1.282420 0.799184 2 1 0 1.573149 -1.882620 0.022452 3 1 0 1.854639 -0.782395 1.402037 4 1 0 0.483720 -1.927888 1.438125 5 6 0 -1.303550 -0.847462 -1.028760 6 1 0 -1.907471 -1.494161 -0.386787 7 1 0 -1.942554 -0.093062 -1.495175 8 1 0 -0.819288 -1.448213 -1.803108 9 6 0 -0.821975 1.027007 1.321012 10 1 0 -0.056552 1.522830 1.923857 11 1 0 -1.460955 1.778004 0.849105 12 1 0 -1.427506 0.377632 1.958565 13 6 0 1.033492 1.102956 -1.091400 14 1 0 0.391067 1.854316 -1.558005 15 1 0 1.797334 1.597810 -0.485893 16 1 0 1.513436 0.498268 -1.865340 17 15 0 0.000050 -0.000067 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1639422 3.1634405 3.1632062 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.79122 -10.32022 -10.31995 -10.31993 -10.31992 Alpha occ. eigenvalues -- -6.77248 -4.93492 -4.93492 -4.93492 -0.99354 Alpha occ. eigenvalues -- -0.89340 -0.89337 -0.89337 -0.73969 -0.63619 Alpha occ. eigenvalues -- -0.63617 -0.63614 -0.60460 -0.60458 -0.58522 Alpha occ. eigenvalues -- -0.58521 -0.58517 -0.53957 -0.53950 -0.53949 Alpha virt. eigenvalues -- -0.10778 -0.10775 -0.10769 -0.09204 -0.07237 Alpha virt. eigenvalues -- -0.01495 -0.01493 -0.01488 -0.01057 -0.01049 Alpha virt. eigenvalues -- 0.01762 0.01765 0.01765 0.03435 0.03438 Alpha virt. eigenvalues -- 0.03441 0.31564 0.31571 0.31579 0.41567 Alpha virt. eigenvalues -- 0.41571 0.43661 0.58202 0.61560 0.61569 Alpha virt. eigenvalues -- 0.61570 0.71124 0.71131 0.71147 0.73209 Alpha virt. eigenvalues -- 0.73218 0.73219 0.86496 0.86498 0.86501 Alpha virt. eigenvalues -- 0.88549 0.88554 0.88558 0.89935 0.89945 Alpha virt. eigenvalues -- 0.90971 0.90978 0.90981 0.92680 1.54771 Alpha virt. eigenvalues -- 1.54788 1.54801 1.89708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.695731 0.348650 0.348616 0.348645 -0.031576 -0.000677 2 H 0.348650 0.430926 -0.014425 -0.014420 -0.000672 -0.000046 3 H 0.348616 -0.014425 0.431001 -0.014424 0.001054 -0.000002 4 H 0.348645 -0.014420 -0.014424 0.430940 -0.000677 0.000712 5 C -0.031576 -0.000672 0.001054 -0.000677 5.695720 0.348638 6 H -0.000677 -0.000046 -0.000002 0.000712 0.348638 0.430923 7 H 0.001054 -0.000003 -0.000011 -0.000002 0.348616 -0.014430 8 H -0.000672 0.000709 -0.000003 -0.000046 0.348641 -0.014445 9 C -0.031573 0.001053 -0.000677 -0.000673 -0.031596 -0.000673 10 H -0.000676 -0.000002 0.000711 -0.000046 0.001051 -0.000003 11 H 0.001054 -0.000011 -0.000002 -0.000003 -0.000675 -0.000046 12 H -0.000672 -0.000003 -0.000046 0.000711 -0.000677 0.000713 13 C -0.031591 -0.000676 -0.000673 0.001054 -0.031569 0.001052 14 H 0.001053 -0.000002 -0.000003 -0.000011 -0.000673 -0.000003 15 H -0.000676 -0.000046 0.000713 -0.000002 0.001052 -0.000011 16 H -0.000673 0.000712 -0.000046 -0.000003 -0.000676 -0.000002 17 P 0.258205 -0.027181 -0.027202 -0.027182 0.258244 -0.027147 7 8 9 10 11 12 1 C 0.001054 -0.000672 -0.031573 -0.000676 0.001054 -0.000672 2 H -0.000003 0.000709 0.001053 -0.000002 -0.000011 -0.000003 3 H -0.000011 -0.000003 -0.000677 0.000711 -0.000002 -0.000046 4 H -0.000002 -0.000046 -0.000673 -0.000046 -0.000003 0.000711 5 C 0.348616 0.348641 -0.031596 0.001051 -0.000675 -0.000677 6 H -0.014430 -0.014445 -0.000673 -0.000003 -0.000046 0.000713 7 H 0.430993 -0.014423 -0.000677 -0.000003 0.000715 -0.000046 8 H -0.014423 0.430941 0.001053 -0.000011 -0.000003 -0.000003 9 C -0.000677 0.001053 5.695819 0.348689 0.348610 0.348610 10 H -0.000003 -0.000011 0.348689 0.430804 -0.014438 -0.014441 11 H 0.000715 -0.000003 0.348610 -0.014438 0.431034 -0.014415 12 H -0.000046 -0.000003 0.348610 -0.014441 -0.014415 0.431031 13 C -0.000673 -0.000677 -0.031594 -0.000672 -0.000676 0.001054 14 H 0.000710 -0.000046 -0.000676 -0.000046 0.000714 -0.000002 15 H -0.000003 -0.000002 -0.000672 0.000707 -0.000046 -0.000002 16 H -0.000046 0.000713 0.001054 -0.000002 -0.000003 -0.000011 17 P -0.027198 -0.027176 0.258197 -0.027103 -0.027208 -0.027216 13 14 15 16 17 1 C -0.031591 0.001053 -0.000676 -0.000673 0.258205 2 H -0.000676 -0.000002 -0.000046 0.000712 -0.027181 3 H -0.000673 -0.000003 0.000713 -0.000046 -0.027202 4 H 0.001054 -0.000011 -0.000002 -0.000003 -0.027182 5 C -0.031569 -0.000673 0.001052 -0.000676 0.258244 6 H 0.001052 -0.000003 -0.000011 -0.000002 -0.027147 7 H -0.000673 0.000710 -0.000003 -0.000046 -0.027198 8 H -0.000677 -0.000046 -0.000002 0.000713 -0.027176 9 C -0.031594 -0.000676 -0.000672 0.001054 0.258197 10 H -0.000672 -0.000046 0.000707 -0.000002 -0.027103 11 H -0.000676 0.000714 -0.000046 -0.000003 -0.027208 12 H 0.001054 -0.000002 -0.000002 -0.000011 -0.027216 13 C 5.695797 0.348645 0.348653 0.348620 0.258179 14 H 0.348645 0.430950 -0.014428 -0.014420 -0.027184 15 H 0.348653 -0.014428 0.430913 -0.014436 -0.027164 16 H 0.348620 -0.014420 -0.014436 0.431004 -0.027191 17 P 0.258179 -0.027184 -0.027164 -0.027191 12.981536 Mulliken atomic charges: 1 1 C -0.904222 2 H 0.275437 3 H 0.275420 4 H 0.275428 5 C -0.904227 6 H 0.275448 7 H 0.275427 8 H 0.275449 9 C -0.904275 10 H 0.275482 11 H 0.275399 12 H 0.275415 13 C -0.904252 14 H 0.275423 15 H 0.275452 16 H 0.275405 17 P 1.311793 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.077937 5 C -0.077903 9 C -0.077980 13 C -0.077972 17 P 1.311793 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 627.8206 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.0006 Z= -0.0001 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2822 YY= -32.2810 ZZ= -32.2838 XY= 0.0018 XZ= 0.0010 YZ= 0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= 0.0013 ZZ= -0.0015 XY= 0.0018 XZ= 0.0010 YZ= 0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0536 YYY= -0.0457 ZZZ= 0.0732 XYY= 0.1883 XXY= -0.1746 XXZ= -0.1715 XZZ= -0.1336 YZZ= 0.2182 YYZ= 0.1009 XYZ= -0.7155 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -258.8449 YYYY= -258.9481 ZZZZ= -258.5400 XXXY= 1.8229 XXXZ= 2.9267 YYYX= -2.1348 YYYZ= -2.3126 ZZZX= -2.6631 ZZZY= 2.5815 XXYY= -79.4432 XXZZ= -79.8444 YYZZ= -79.6128 XXYZ= -0.2328 YYXZ= -0.2491 ZZXY= 0.3437 N-N= 2.576481274207D+02 E-N=-1.677616087580D+03 KE= 4.953478622114D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\3-21G\C4H12P1(1+)\SCAN-USER-1\26-Feb-2 013\0\\# opt b3lyp/3-21g geom=connectivity\\[P(CH3)4]+ optimisation\\1 ,1\C,0.2882487767,-0.6202603107,1.7344828967\H,-0.3190149914,-1.513103 9932,1.9049198832\H,1.3460564601,-0.8662581762,1.8589565018\H,0.005688 2194,0.1579195772,2.4483187686\C,-1.8027559,0.4222647205,-0.2175449992 \H,-2.0819227707,1.1982769691,0.5000488881\H,-1.9682459856,0.786289260 5,-1.2349378618\H,-2.407252813,-0.4719872265,-0.0445600924\C,1.0346374 077,1.5222963348,-0.2957105295\H,2.0913693941,1.2734338916,-0.16718124 64\H,0.8636685124,1.8829087413,-1.3134120647\H,0.7502864987,2.29692308 19,0.4211766719\C,0.4801130133,-1.3245608115,-1.2210045722\H,0.3109933 843,-0.9581540487,-2.2369362111\H,1.537165164,-1.570771426,-1.09063292 04\H,-0.1286145403,-2.2154642863,-1.0457393366\P,0.0000211703,-0.00011 52979,0.000128224\\Version=EM64L-G09RevC.01\State=1-A\HF=-498.2055296\ RMSD=2.572e-09\RMSF=5.789e-05\Dipole=-0.0002354,0.0000743,0.000126\Qua drupole=0.0024607,-0.0009937,-0.0014671,-0.0004803,-0.0011349,-0.00036 91\PG=C01 [X(C4H12P1)]\\@ THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 2 minutes 27.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 14:18:14 2013.