Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/70310/Gau-18337.inp -scrdir=/home/scan-user-1/run/70310/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 18338. 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 25-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3701952.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int(grid=ultrafi ne) ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ PCH34 Optimisation ------------------ Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.37951 1.0831 1.2574 H 0.69049 1.08292 1.2575 H -0.73601 2.09197 1.25731 H -0.73635 0.57881 2.13106 C -2.43286 0.35716 0. H -2.78951 1.36597 0.00004 H -2.78953 -0.1472 -0.87367 H -2.78953 -0.14727 0.87363 C -0.37951 1.0831 -1.2574 H 0.69049 1.08311 -1.25739 H -0.73617 0.57869 -2.13106 H -0.73619 2.0919 -1.25742 C -0.37954 -1.09479 0. H -0.7362 -1.59918 0.87366 H -0.73623 -1.59919 -0.87364 H 0.69046 -1.0948 -0.00002 P -0.89286 0.35714 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4713 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 179.9889 estimate D2E/DX2 ! ! D2 D(2,1,17,9) -60.0111 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 59.9889 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -60.0111 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 59.9889 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 179.9889 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 59.9889 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 179.9889 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -60.0111 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9979 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.0021 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 179.9979 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9979 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 59.9979 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0021 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0021 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 179.9979 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 59.9979 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9986 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9986 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0014 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.9986 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0014 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9986 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0014 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.9986 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9986 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 59.9988 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.0011 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 179.9989 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 179.9989 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 59.9989 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0011 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.0011 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 179.9989 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.9989 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 -0.379515 1.083099 1.257405 2 1 0 0.690485 1.082917 1.257502 3 1 0 -0.736010 2.091965 1.257307 4 1 0 -0.736347 0.578813 2.131056 5 6 0 -2.432857 0.357162 0.000000 6 1 0 -2.789511 1.365972 0.000037 7 1 0 -2.789530 -0.147205 -0.873670 8 1 0 -2.789530 -0.147269 0.873633 9 6 0 -0.379515 1.083099 -1.257405 10 1 0 0.690485 1.083107 -1.257392 11 1 0 -0.736168 0.578686 -2.131056 12 1 0 -0.736189 2.091902 -1.257418 13 6 0 -0.379541 -1.094789 0.000000 14 1 0 -0.736198 -1.599182 0.873662 15 1 0 -0.736231 -1.599193 -0.873641 16 1 0 0.690459 -1.094802 -0.000020 17 15 0 -0.892857 0.357143 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 3.444314 2.733067 2.732888 0.000000 6 H 2.732960 3.711026 2.514888 3.062082 1.070000 7 H 3.444314 4.262112 3.711050 3.710935 1.070000 8 H 2.732995 3.710959 3.062404 2.514730 1.070000 9 C 2.514810 2.733068 2.732888 3.444315 2.514809 10 H 2.732966 2.514895 3.062090 3.711030 3.444314 11 H 3.444314 3.711053 3.710933 4.262112 2.732989 12 H 2.732990 3.062397 2.514725 3.710956 2.732966 13 C 2.514809 2.732887 3.444314 2.733067 2.514810 14 H 2.732968 3.062092 3.711031 2.514896 2.732987 15 H 3.444314 3.710931 4.262112 3.711054 2.732968 16 H 2.732987 2.514721 3.710953 3.062393 3.444314 17 P 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.732995 2.732960 3.444314 0.000000 10 H 3.710999 3.710986 4.262112 1.070000 0.000000 11 H 3.062286 2.514803 3.710992 1.070000 1.747303 12 H 2.514816 3.062200 3.710993 1.070000 1.747303 13 C 3.444314 2.732995 2.732961 2.514809 2.732988 14 H 3.710991 3.062283 2.514801 3.444314 3.710996 15 H 3.710994 2.514818 3.062204 2.732986 3.062274 16 H 4.262112 3.711000 3.710985 2.732968 2.514811 17 P 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732966 3.444314 0.000000 14 H 3.710988 4.262112 1.070000 0.000000 15 H 2.514806 3.710993 1.070000 1.747303 0.000000 16 H 3.062212 3.710992 1.070000 1.747303 1.747303 17 P 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 P 2.148263 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4684125 4.4684121 4.4684107 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 300.4471184881 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. DSYEVD returned Info= 279 IAlg= 4 N= 139 NDim= 139 NE2= 12258247 trying DSYEV. 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=49171062. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 279 IAlg= 4 N= 139 NDim= 139 NE2= 11914770 trying DSYEV. SCF Done: E(RB3LYP) = -500.625343267 A.U. after 10 cycles Convg = 0.6555D-08 -V/T = 1.9996 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.26879 -10.34924 -10.34924 -10.34924 -10.34923 Alpha occ. eigenvalues -- -6.76735 -4.92661 -4.92661 -4.92661 -1.09643 Alpha occ. eigenvalues -- -0.93469 -0.93469 -0.93469 -0.73055 -0.68489 Alpha occ. eigenvalues -- -0.68489 -0.68489 -0.63861 -0.63861 -0.58714 Alpha occ. eigenvalues -- -0.58714 -0.58714 -0.55761 -0.55761 -0.55761 Alpha virt. eigenvalues -- -0.11727 -0.07835 -0.07835 -0.07835 -0.04974 Alpha virt. eigenvalues -- -0.04974 -0.03226 -0.03226 -0.03226 0.03896 Alpha virt. eigenvalues -- 0.03896 0.03896 0.04890 0.04890 0.04890 Alpha virt. eigenvalues -- 0.14086 0.21231 0.21231 0.21231 0.27822 Alpha virt. eigenvalues -- 0.27822 0.34495 0.42845 0.42846 0.42846 Alpha virt. eigenvalues -- 0.49731 0.49732 0.49732 0.52831 0.52831 Alpha virt. eigenvalues -- 0.56858 0.63200 0.63200 0.63200 0.67140 Alpha virt. eigenvalues -- 0.67140 0.67140 0.69104 0.69104 0.69104 Alpha virt. eigenvalues -- 0.72937 0.79137 0.79137 0.79137 0.79611 Alpha virt. eigenvalues -- 0.79611 1.08408 1.08408 1.08408 1.15485 Alpha virt. eigenvalues -- 1.23952 1.23952 1.23952 1.25955 1.25955 Alpha virt. eigenvalues -- 1.25955 1.41670 1.41670 1.64622 1.64622 Alpha virt. eigenvalues -- 1.64622 1.83553 1.83553 1.83553 1.84303 Alpha virt. eigenvalues -- 1.89005 1.89005 1.89005 1.93953 1.93953 Alpha virt. eigenvalues -- 1.94379 1.94379 1.94379 1.99399 2.16300 Alpha virt. eigenvalues -- 2.16300 2.16300 2.19406 2.19406 2.19406 Alpha virt. eigenvalues -- 2.35145 2.35145 2.35145 2.35814 2.35814 Alpha virt. eigenvalues -- 2.50145 2.50145 2.50145 2.52014 2.68217 Alpha virt. eigenvalues -- 2.68217 2.69662 2.69662 2.69662 2.77096 Alpha virt. eigenvalues -- 2.77096 2.77096 3.00676 3.09278 3.09278 Alpha virt. eigenvalues -- 3.09278 3.24574 3.24574 3.24574 3.26425 Alpha virt. eigenvalues -- 3.26425 3.26425 3.36260 3.36260 3.45621 Alpha virt. eigenvalues -- 4.37820 4.37820 4.37820 4.39352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121768 0.380900 0.380902 0.380901 -0.075334 -0.007335 2 H 0.380900 0.474706 -0.010419 -0.010419 0.005104 0.000108 3 H 0.380902 -0.010419 0.474708 -0.010419 -0.007335 0.000901 4 H 0.380901 -0.010419 -0.010419 0.474706 -0.007336 -0.000401 5 C -0.075334 0.005104 -0.007335 -0.007336 5.121773 0.380901 6 H -0.007335 0.000108 0.000901 -0.000401 0.380901 0.474705 7 H 0.005104 -0.000137 0.000108 0.000108 0.380900 -0.010419 8 H -0.007336 0.000108 -0.000401 0.000901 0.380901 -0.010419 9 C -0.075334 -0.007335 -0.007336 0.005104 -0.075334 -0.007336 10 H -0.007335 0.000900 -0.000401 0.000108 0.005104 0.000108 11 H 0.005104 0.000108 0.000108 -0.000137 -0.007336 -0.000401 12 H -0.007336 -0.000401 0.000901 0.000108 -0.007335 0.000901 13 C -0.075336 -0.007336 0.005104 -0.007335 -0.075335 0.005104 14 H -0.007335 -0.000401 0.000108 0.000901 -0.007336 0.000108 15 H 0.005104 0.000108 -0.000137 0.000108 -0.007335 0.000108 16 H -0.007336 0.000901 0.000108 -0.000401 0.005104 -0.000137 17 P 0.422692 -0.024386 -0.024388 -0.024386 0.422693 -0.024385 7 8 9 10 11 12 1 C 0.005104 -0.007336 -0.075334 -0.007335 0.005104 -0.007336 2 H -0.000137 0.000108 -0.007335 0.000900 0.000108 -0.000401 3 H 0.000108 -0.000401 -0.007336 -0.000401 0.000108 0.000901 4 H 0.000108 0.000901 0.005104 0.000108 -0.000137 0.000108 5 C 0.380900 0.380901 -0.075334 0.005104 -0.007336 -0.007335 6 H -0.010419 -0.010419 -0.007336 0.000108 -0.000401 0.000901 7 H 0.474706 -0.010419 -0.007335 0.000108 0.000901 -0.000401 8 H -0.010419 0.474707 0.005104 -0.000137 0.000108 0.000108 9 C -0.007335 0.005104 5.121768 0.380900 0.380901 0.380903 10 H 0.000108 -0.000137 0.380900 0.474706 -0.010419 -0.010419 11 H 0.000901 0.000108 0.380901 -0.010419 0.474706 -0.010419 12 H -0.000401 0.000108 0.380903 -0.010419 -0.010419 0.474709 13 C -0.007336 -0.007335 -0.075336 -0.007336 -0.007335 0.005104 14 H -0.000401 0.000901 0.005104 0.000108 0.000108 -0.000137 15 H 0.000901 -0.000401 -0.007336 -0.000401 0.000901 0.000108 16 H 0.000108 0.000108 -0.007335 0.000901 -0.000401 0.000108 17 P -0.024386 -0.024388 0.422692 -0.024384 -0.024386 -0.024389 13 14 15 16 17 1 C -0.075336 -0.007335 0.005104 -0.007336 0.422692 2 H -0.007336 -0.000401 0.000108 0.000901 -0.024386 3 H 0.005104 0.000108 -0.000137 0.000108 -0.024388 4 H -0.007335 0.000901 0.000108 -0.000401 -0.024386 5 C -0.075335 -0.007336 -0.007335 0.005104 0.422693 6 H 0.005104 0.000108 0.000108 -0.000137 -0.024385 7 H -0.007336 -0.000401 0.000901 0.000108 -0.024386 8 H -0.007335 0.000901 -0.000401 0.000108 -0.024388 9 C -0.075336 0.005104 -0.007336 -0.007335 0.422692 10 H -0.007336 0.000108 -0.000401 0.000901 -0.024384 11 H -0.007335 0.000108 0.000901 -0.000401 -0.024386 12 H 0.005104 -0.000137 0.000108 0.000108 -0.024389 13 C 5.121752 0.380900 0.380901 0.380903 0.422692 14 H 0.380900 0.474708 -0.010419 -0.010419 -0.024385 15 H 0.380901 -0.010419 0.474709 -0.010419 -0.024386 16 H 0.380903 -0.010419 -0.010419 0.474711 -0.024391 17 P 0.422692 -0.024385 -0.024386 -0.024391 13.246710 Mulliken atomic charges: 1 1 C -0.432458 2 H 0.197889 3 H 0.197887 4 H 0.197889 5 C -0.432464 6 H 0.197889 7 H 0.197890 8 H 0.197890 9 C -0.432458 10 H 0.197890 11 H 0.197889 12 H 0.197887 13 C -0.432440 14 H 0.197887 15 H 0.197887 16 H 0.197887 17 P 0.355158 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161208 5 C 0.161205 9 C 0.161208 13 C 0.161221 17 P 0.355158 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 637.2034 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2886 Y= 1.7154 Z= 0.0000 Tot= 4.6190 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.0307 YY= -31.2472 ZZ= -31.8598 XY= -1.5317 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3485 YY= -0.8679 ZZ= -1.4806 XY= -1.5317 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 83.2767 YYY= -32.9570 ZZZ= 0.0000 XYY= 27.2210 XXY= -10.0113 XXZ= 0.0002 XZZ= 27.7678 YZZ= -12.3378 YYZ= -0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -338.6515 YYYY= -209.5893 ZZZZ= -186.6570 XXXY= 29.7417 XXXZ= -0.0001 YYYX= 25.6039 YYYZ= -0.0003 ZZZX= -0.0005 ZZZY= 0.0004 XXYY= -92.1714 XXZZ= -88.5944 YYZZ= -66.9685 XXYZ= -0.0003 YYXZ= 0.0003 ZZXY= 13.8696 N-N= 3.004471184881D+02 E-N=-1.770961508487D+03 KE= 5.008178123550D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.064758548 0.091576289 0.158615782 2 1 0.017119088 0.004750641 0.008236910 3 1 -0.001223542 0.017721261 0.008231751 4 1 -0.001227872 -0.001727637 0.019466495 5 6 -0.194269529 0.000011451 -0.000000250 6 1 -0.014666551 0.012964112 0.000000387 7 1 -0.014672797 -0.006483156 -0.011233176 8 1 -0.014672709 -0.006483980 0.011232527 9 6 0.064758969 0.091576089 -0.158615721 10 1 0.017119254 0.004751970 -0.008236117 11 1 -0.001226398 -0.001728628 -0.019466513 12 1 -0.001224853 0.017720653 -0.008232526 13 6 0.064746200 -0.183154613 0.000000204 14 1 -0.001222806 -0.015989087 0.011229023 15 1 -0.001223428 -0.015989272 -0.011228497 16 1 0.017116093 -0.009505395 -0.000000346 17 15 0.000012333 -0.000010698 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.194269529 RMS 0.055227948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.238281586 RMS 0.053285876 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08312 Eigenvalues --- 0.08312 0.08312 0.08568 0.08568 0.08568 Eigenvalues --- 0.08568 0.08568 0.08568 0.08568 0.08568 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16259 0.16259 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.64821 0.64821 0.64821 0.64821 RFO step: Lambda=-2.60685788D-01 EMin= 4.60355374D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.07365072 RMS(Int)= 0.00007496 Iteration 2 RMS(Cart)= 0.00006003 RMS(Int)= 0.00004445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R2 2.02201 0.01712 0.00000 0.01490 0.01490 2.03691 R3 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R4 2.91018 0.23827 0.00000 0.14451 0.14451 3.05468 R5 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R6 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R7 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R8 2.91018 0.23828 0.00000 0.14451 0.14451 3.05469 R9 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R10 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R11 2.02201 0.01712 0.00000 0.01490 0.01490 2.03691 R12 2.91018 0.23827 0.00000 0.14451 0.14451 3.05468 R13 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R14 2.02201 0.01711 0.00000 0.01490 0.01490 2.03691 R15 2.02201 0.01712 0.00000 0.01491 0.01491 2.03691 R16 2.91018 0.23826 0.00000 0.14450 0.14450 3.05468 A1 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A2 1.91063 -0.00961 0.00000 -0.01260 -0.01268 1.89796 A3 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A4 1.91063 -0.00961 0.00000 -0.01260 -0.01268 1.89796 A5 1.91063 0.00961 0.00000 0.01259 0.01251 1.92314 A6 1.91063 0.00961 0.00000 0.01260 0.01251 1.92315 A7 1.91063 -0.00961 0.00000 -0.01260 -0.01268 1.89796 A8 1.91063 -0.00961 0.00000 -0.01260 -0.01268 1.89796 A9 1.91063 0.00961 0.00000 0.01259 0.01251 1.92314 A10 1.91063 -0.00961 0.00000 -0.01260 -0.01268 1.89795 A11 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A12 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A13 1.91063 -0.00961 0.00000 -0.01260 -0.01268 1.89796 A14 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A15 1.91063 0.00962 0.00000 0.01260 0.01252 1.92315 A16 1.91063 -0.00961 0.00000 -0.01260 -0.01268 1.89796 A17 1.91063 0.00961 0.00000 0.01260 0.01251 1.92315 A18 1.91063 0.00961 0.00000 0.01259 0.01251 1.92314 A19 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A20 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A21 1.91063 0.00961 0.00000 0.01259 0.01251 1.92314 A22 1.91063 -0.00961 0.00000 -0.01259 -0.01267 1.89796 A23 1.91063 0.00961 0.00000 0.01259 0.01251 1.92314 A24 1.91063 0.00961 0.00000 0.01259 0.01251 1.92314 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D2 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D3 1.04700 0.00000 0.00000 0.00000 0.00000 1.04700 D4 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D5 1.04700 0.00000 0.00000 0.00000 0.00000 1.04700 D6 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D7 1.04700 0.00000 0.00000 0.00000 0.00000 1.04700 D8 3.14140 0.00000 0.00000 0.00000 0.00000 3.14139 D9 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D10 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D11 -1.04723 0.00000 0.00000 0.00000 0.00000 -1.04723 D12 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D13 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D14 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D15 -1.04723 0.00000 0.00000 0.00000 0.00000 -1.04724 D16 -1.04723 0.00000 0.00000 0.00000 0.00000 -1.04723 D17 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D18 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D19 1.04717 0.00000 0.00000 0.00000 0.00000 1.04718 D20 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D21 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D22 3.14157 0.00000 0.00000 0.00001 0.00001 3.14157 D23 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D24 1.04717 0.00000 0.00000 0.00000 0.00000 1.04718 D25 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D26 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D27 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D28 1.04718 0.00000 0.00000 0.00000 0.00000 1.04717 D29 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D30 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D31 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D32 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D33 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04721 D34 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D35 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D36 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 Item Value Threshold Converged? Maximum Force 0.238282 0.000015 NO RMS Force 0.053286 0.000010 NO Maximum Displacement 0.173459 0.000060 NO RMS Displacement 0.073657 0.000040 NO Predicted change in Energy=-1.158214D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354025 1.119143 1.319843 2 1 0 0.723780 1.125705 1.331626 3 1 0 -0.706767 2.137612 1.331419 4 1 0 -0.707105 0.620171 2.207652 5 6 0 -2.509326 0.357166 0.000000 6 1 0 -2.881289 1.368837 0.000037 7 1 0 -2.881320 -0.148629 -0.876149 8 1 0 -2.881321 -0.148693 0.876111 9 6 0 -0.354024 1.119143 -1.319843 10 1 0 0.723780 1.125895 -1.331516 11 1 0 -0.706926 0.620044 -2.207652 12 1 0 -0.706946 2.137549 -1.331529 13 6 0 -0.354050 -1.166885 0.000000 14 1 0 -0.706948 -1.686192 0.876139 15 1 0 -0.706981 -1.686204 -0.876119 16 1 0 0.723753 -1.180376 -0.000020 17 15 0 -0.892855 0.357140 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077889 0.000000 3 H 1.077887 1.752262 0.000000 4 H 1.077888 1.752260 1.752259 0.000000 5 C 2.639682 3.580064 2.862147 2.861975 0.000000 6 H 2.862045 3.850813 2.663106 3.187655 1.077885 7 H 3.580063 4.415308 3.850836 3.850727 1.077889 8 H 2.862086 3.850758 3.187975 2.662963 1.077889 9 C 2.639686 2.862166 2.861975 3.580064 2.639682 10 H 2.862064 2.663142 3.187673 3.850831 3.580064 11 H 3.580064 3.850857 3.850719 4.415304 2.862076 12 H 2.862076 3.187977 2.662949 3.850745 2.862046 13 C 2.639679 2.861977 3.580054 2.862157 2.639687 14 H 2.862051 3.187667 3.850813 2.663126 2.862079 15 H 3.580056 3.850721 4.415291 3.850845 2.862061 16 H 2.862068 2.662948 3.850736 3.187968 3.580061 17 P 1.616469 2.231015 2.231006 2.231012 1.616472 6 7 8 9 10 6 H 0.000000 7 H 1.752258 0.000000 8 H 1.752257 1.752260 0.000000 9 C 2.862079 2.862051 3.580063 0.000000 10 H 3.850789 3.850782 4.415308 1.077889 0.000000 11 H 3.187858 2.663034 3.850785 1.077888 1.752261 12 H 2.663034 3.187771 3.850777 1.077887 1.752261 13 C 3.580059 2.862093 2.862059 2.639679 2.862078 14 H 3.850782 3.187869 2.663043 3.580056 3.850787 15 H 3.850784 2.663060 3.187790 2.862070 3.187847 16 H 4.415293 3.850800 3.850784 2.862049 2.663037 17 P 2.231009 2.231017 2.231017 1.616469 2.231015 11 12 13 14 15 11 H 0.000000 12 H 1.752259 0.000000 13 C 2.862055 3.580054 0.000000 14 H 3.850778 4.415292 1.077886 0.000000 15 H 2.663036 3.850777 1.077886 1.752258 0.000000 16 H 3.187788 3.850772 1.077888 1.752260 1.752260 17 P 2.231012 2.231006 1.616466 2.231006 2.231006 16 17 16 H 0.000000 17 P 2.231003 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0840111 4.0840101 4.0839934 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 288.4803222388 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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=49171062. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.737349416 A.U. after 10 cycles Convg = 0.4340D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037264444 0.052696796 0.091273130 2 1 0.011429466 0.002686350 0.004656236 3 1 -0.001273714 0.011664866 0.004657103 4 1 -0.001278169 -0.001798198 0.012435344 5 6 -0.111789767 0.000006906 -0.000000242 6 1 -0.008876878 0.008984675 0.000000230 7 1 -0.008879621 -0.004488584 -0.007776873 8 1 -0.008879540 -0.004489144 0.007776512 9 6 0.037264856 0.052696600 -0.091273078 10 1 0.011429509 0.002687209 -0.004655769 11 1 -0.001277211 -0.001798825 -0.012435353 12 1 -0.001274573 0.011664508 -0.004657568 13 6 0.037253394 -0.105393867 0.000000201 14 1 -0.001273209 -0.009867325 0.007777354 15 1 -0.001273626 -0.009867443 -0.007777060 16 1 0.011426093 -0.005374546 -0.000000210 17 15 0.000008545 -0.000009978 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.111789767 RMS 0.031900295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.138425806 RMS 0.031017575 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.12D-01 DEPred=-1.16D-01 R= 9.67D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.67D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10802995 RMS(Int)= 0.01970734 Iteration 2 RMS(Cart)= 0.03938522 RMS(Int)= 0.00024891 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00024891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03691 0.01150 0.02981 0.00000 0.02981 2.06673 R2 2.03691 0.01149 0.02981 0.00000 0.02981 2.06672 R3 2.03691 0.01149 0.02981 0.00000 0.02981 2.06673 R4 3.05468 0.13842 0.28901 0.00000 0.28901 3.34370 R5 2.03691 0.01149 0.02980 0.00000 0.02980 2.06671 R6 2.03691 0.01149 0.02982 0.00000 0.02982 2.06673 R7 2.03691 0.01149 0.02982 0.00000 0.02982 2.06673 R8 3.05469 0.13843 0.28902 0.00000 0.28902 3.34371 R9 2.03691 0.01150 0.02981 0.00000 0.02981 2.06673 R10 2.03691 0.01149 0.02981 0.00000 0.02981 2.06673 R11 2.03691 0.01149 0.02981 0.00000 0.02981 2.06672 R12 3.05468 0.13842 0.28901 0.00000 0.28901 3.34370 R13 2.03691 0.01149 0.02980 0.00000 0.02980 2.06671 R14 2.03691 0.01149 0.02980 0.00000 0.02980 2.06671 R15 2.03691 0.01149 0.02981 0.00000 0.02981 2.06672 R16 3.05468 0.13842 0.28900 0.00000 0.28900 3.34368 A1 1.89796 -0.00533 -0.02535 0.00000 -0.02579 1.87217 A2 1.89796 -0.00533 -0.02535 0.00000 -0.02580 1.87216 A3 1.92315 0.00519 0.02503 0.00000 0.02456 1.94771 A4 1.89796 -0.00533 -0.02535 0.00000 -0.02580 1.87216 A5 1.92314 0.00519 0.02501 0.00000 0.02453 1.94767 A6 1.92315 0.00519 0.02503 0.00000 0.02455 1.94769 A7 1.89796 -0.00533 -0.02535 0.00000 -0.02580 1.87216 A8 1.89796 -0.00533 -0.02535 0.00000 -0.02580 1.87216 A9 1.92314 0.00519 0.02502 0.00000 0.02454 1.94768 A10 1.89795 -0.00533 -0.02536 0.00000 -0.02580 1.87215 A11 1.92315 0.00519 0.02503 0.00000 0.02455 1.94770 A12 1.92315 0.00519 0.02503 0.00000 0.02455 1.94770 A13 1.89796 -0.00533 -0.02535 0.00000 -0.02580 1.87216 A14 1.89796 -0.00533 -0.02535 0.00000 -0.02579 1.87217 A15 1.92315 0.00519 0.02503 0.00000 0.02456 1.94770 A16 1.89796 -0.00533 -0.02535 0.00000 -0.02580 1.87216 A17 1.92315 0.00519 0.02503 0.00000 0.02455 1.94769 A18 1.92314 0.00519 0.02501 0.00000 0.02453 1.94767 A19 1.89796 -0.00533 -0.02535 0.00000 -0.02579 1.87217 A20 1.89796 -0.00533 -0.02535 0.00000 -0.02579 1.87217 A21 1.92314 0.00520 0.02502 0.00000 0.02455 1.94769 A22 1.89796 -0.00533 -0.02535 0.00000 -0.02579 1.87217 A23 1.92314 0.00520 0.02502 0.00000 0.02455 1.94769 A24 1.92314 0.00519 0.02501 0.00000 0.02453 1.94767 A25 1.91063 0.00000 -0.00001 0.00000 -0.00001 1.91062 A26 1.91064 0.00000 0.00001 0.00000 0.00001 1.91064 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 -0.00001 0.00000 -0.00001 1.91062 A29 1.91064 0.00001 0.00001 0.00000 0.00001 1.91065 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14140 0.00000 0.00000 0.00000 0.00001 3.14141 D2 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04740 D3 1.04700 0.00000 0.00000 0.00000 0.00000 1.04700 D4 -1.04739 0.00000 0.00001 0.00000 0.00001 -1.04738 D5 1.04700 0.00000 0.00000 0.00000 0.00000 1.04700 D6 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D7 1.04700 0.00000 0.00000 0.00000 0.00000 1.04700 D8 3.14139 0.00000 -0.00001 0.00000 -0.00001 3.14139 D9 -1.04739 0.00000 -0.00001 0.00000 -0.00001 -1.04740 D10 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D11 -1.04723 0.00000 0.00000 0.00000 0.00000 -1.04723 D12 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D13 3.14156 0.00000 0.00000 0.00000 0.00000 3.14155 D14 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D15 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D16 -1.04723 0.00000 0.00000 0.00000 0.00000 -1.04723 D17 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D18 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D19 1.04718 0.00000 0.00001 0.00000 0.00001 1.04718 D20 3.14157 0.00000 0.00000 0.00000 0.00000 3.14156 D21 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D22 3.14157 0.00000 0.00001 0.00000 0.00001 3.14159 D23 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D24 1.04718 0.00000 0.00001 0.00000 0.00001 1.04719 D25 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D26 1.04717 0.00000 -0.00001 0.00000 -0.00001 1.04716 D27 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D28 1.04717 0.00000 -0.00001 0.00000 -0.00001 1.04717 D29 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D30 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D31 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D32 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D33 -1.04721 0.00000 0.00000 0.00000 0.00001 -1.04721 D34 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D35 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D36 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 Item Value Threshold Converged? Maximum Force 0.138426 0.000015 NO RMS Force 0.031018 0.000010 NO Maximum Displacement 0.346717 0.000060 NO RMS Displacement 0.147236 0.000040 NO Predicted change in Energy=-4.724111D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303044 1.191230 1.444720 2 1 0 0.789870 1.211314 1.479928 3 1 0 -0.648088 2.228447 1.479698 4 1 0 -0.648424 0.703163 2.360474 5 6 0 -2.662264 0.357174 0.000000 6 1 0 -3.064737 1.374079 0.000037 7 1 0 -3.064795 -0.151232 -0.880681 8 1 0 -3.064796 -0.151296 0.880643 9 6 0 -0.303044 1.191230 -1.444720 10 1 0 0.789871 1.211502 -1.479818 11 1 0 -0.648246 0.703036 -2.360473 12 1 0 -0.648265 2.228383 -1.479807 13 6 0 -0.303066 -1.311076 0.000000 14 1 0 -0.648253 -1.860032 0.880671 15 1 0 -0.648286 -1.860044 -0.880649 16 1 0 0.789847 -1.351586 -0.000020 17 15 0 -0.892850 0.357133 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093666 0.000000 3 H 1.093662 1.761330 0.000000 4 H 1.093665 1.761326 1.761322 0.000000 5 C 2.889426 3.851879 3.122191 3.122034 0.000000 6 H 3.122097 4.132138 2.959651 3.443887 1.093655 7 H 3.851878 4.720958 4.132158 4.132060 1.093667 8 H 3.122151 4.132105 3.444201 2.959535 1.093666 9 C 2.889439 3.122247 3.122033 3.851882 2.889426 10 H 3.122146 2.959746 3.443928 4.132184 3.851879 11 H 3.851882 4.132216 4.132045 4.720947 3.122135 12 H 3.122134 3.444226 2.959505 4.132076 3.122090 13 C 2.889420 3.122041 3.851852 3.122221 2.889442 14 H 3.122102 3.443904 4.132129 2.959693 3.122151 15 H 3.851858 4.132052 4.720910 4.132179 3.122132 16 H 3.122114 2.959510 4.132052 3.444205 3.851873 17 P 1.769407 2.398198 2.398172 2.398190 1.769415 6 7 8 9 10 6 H 0.000000 7 H 1.761317 0.000000 8 H 1.761317 1.761325 0.000000 9 C 3.122131 3.122117 3.851877 0.000000 10 H 4.132118 4.132125 4.720959 1.093666 0.000000 11 H 3.444087 2.959606 4.132122 1.093665 1.761326 12 H 2.959579 3.444000 4.132096 1.093662 1.761329 13 C 3.851867 3.122176 3.122142 2.889420 3.122142 14 H 4.132116 3.444131 2.959638 3.851858 4.132122 15 H 4.132118 2.959654 3.444051 3.122121 3.444081 16 H 4.720918 4.132151 4.132134 3.122095 2.959598 17 P 2.398181 2.398204 2.398204 1.769407 2.398198 11 12 13 14 15 11 H 0.000000 12 H 1.761322 0.000000 13 C 3.122120 3.851852 0.000000 14 H 4.132110 4.720911 1.093658 0.000000 15 H 2.959605 4.132098 1.093658 1.761320 0.000000 16 H 3.444027 4.132083 1.093663 1.761324 1.761324 17 P 2.398190 2.398172 1.769397 2.398172 2.398172 16 17 16 H 0.000000 17 P 2.398163 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.4483845 3.4483812 3.4483419 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 267.4194470599 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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=49171062. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.822930532 A.U. after 10 cycles Convg = 0.7203D-08 -V/T = 2.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008433521 0.011926096 0.020656491 2 1 0.000589961 -0.001252966 -0.002175539 3 1 -0.001382879 0.000141182 -0.002173963 4 1 -0.001381116 -0.001953179 -0.000965346 5 6 -0.025301389 -0.000001558 -0.000000250 6 1 0.002172302 0.001403585 -0.000000024 7 1 0.002169211 -0.000697129 -0.001208279 8 1 0.002169237 -0.000697232 0.001208364 9 6 0.008433947 0.011925891 -0.020656440 10 1 0.000589848 -0.001253162 0.002175363 11 1 -0.001381249 -0.001953064 0.000965339 12 1 -0.001382747 0.000141317 0.002174118 13 6 0.008426610 -0.023850815 0.000000210 14 1 -0.001382584 0.001812671 0.001212270 15 1 -0.001382693 0.001812637 -0.001212311 16 1 0.000593926 0.002507548 -0.000000020 17 15 0.000016095 -0.000011824 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.025301389 RMS 0.007194793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018790639 RMS 0.004372349 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08284 Eigenvalues --- 0.08284 0.08284 0.08284 0.08284 0.08284 Eigenvalues --- 0.08284 0.08284 0.08312 0.08312 0.08312 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16259 0.16259 0.16449 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37566 0.41175 0.64821 0.64821 0.64821 RFO step: Lambda=-1.75613885D-03 EMin= 4.60355374D-02 Quartic linear search produced a step of 0.22330. Iteration 1 RMS(Cart)= 0.02494489 RMS(Int)= 0.00013993 Iteration 2 RMS(Cart)= 0.00013267 RMS(Int)= 0.00008746 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06673 0.00050 0.00666 -0.00194 0.00472 2.07145 R2 2.06672 0.00050 0.00666 -0.00192 0.00474 2.07146 R3 2.06673 0.00050 0.00666 -0.00192 0.00473 2.07146 R4 3.34370 0.01879 0.06454 0.00853 0.07307 3.41676 R5 2.06671 0.00051 0.00665 -0.00191 0.00475 2.07145 R6 2.06673 0.00050 0.00666 -0.00192 0.00473 2.07146 R7 2.06673 0.00050 0.00666 -0.00192 0.00473 2.07146 R8 3.34371 0.01879 0.06454 0.00853 0.07307 3.41678 R9 2.06673 0.00050 0.00666 -0.00194 0.00472 2.07145 R10 2.06673 0.00050 0.00666 -0.00192 0.00473 2.07146 R11 2.06672 0.00050 0.00666 -0.00192 0.00474 2.07146 R12 3.34370 0.01879 0.06454 0.00853 0.07307 3.41676 R13 2.06671 0.00050 0.00666 -0.00191 0.00474 2.07146 R14 2.06671 0.00050 0.00666 -0.00191 0.00474 2.07146 R15 2.06672 0.00050 0.00666 -0.00192 0.00474 2.07146 R16 3.34368 0.01879 0.06453 0.00853 0.07307 3.41674 A1 1.87217 0.00261 -0.00576 0.02120 0.01528 1.88745 A2 1.87216 0.00261 -0.00576 0.02121 0.01529 1.88745 A3 1.94771 -0.00243 0.00548 -0.01971 -0.01439 1.93332 A4 1.87216 0.00261 -0.00576 0.02120 0.01528 1.88744 A5 1.94767 -0.00243 0.00548 -0.01974 -0.01442 1.93325 A6 1.94769 -0.00243 0.00548 -0.01972 -0.01440 1.93329 A7 1.87216 0.00261 -0.00576 0.02122 0.01530 1.88746 A8 1.87216 0.00261 -0.00576 0.02122 0.01530 1.88746 A9 1.94768 -0.00243 0.00548 -0.01978 -0.01446 1.93322 A10 1.87215 0.00261 -0.00576 0.02120 0.01528 1.88744 A11 1.94770 -0.00242 0.00548 -0.01971 -0.01439 1.93331 A12 1.94770 -0.00242 0.00548 -0.01971 -0.01439 1.93331 A13 1.87216 0.00261 -0.00576 0.02121 0.01529 1.88745 A14 1.87217 0.00261 -0.00576 0.02120 0.01528 1.88745 A15 1.94770 -0.00243 0.00548 -0.01971 -0.01439 1.93332 A16 1.87216 0.00261 -0.00576 0.02120 0.01528 1.88744 A17 1.94769 -0.00243 0.00548 -0.01972 -0.01440 1.93329 A18 1.94767 -0.00243 0.00548 -0.01974 -0.01443 1.93325 A19 1.87217 0.00261 -0.00576 0.02122 0.01530 1.88747 A20 1.87217 0.00261 -0.00576 0.02119 0.01528 1.88745 A21 1.94769 -0.00243 0.00548 -0.01974 -0.01443 1.93326 A22 1.87217 0.00261 -0.00576 0.02119 0.01528 1.88745 A23 1.94769 -0.00243 0.00548 -0.01974 -0.01443 1.93326 A24 1.94767 -0.00242 0.00548 -0.01968 -0.01437 1.93330 A25 1.91062 0.00000 0.00000 -0.00004 -0.00004 1.91058 A26 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A27 1.91063 0.00000 0.00000 0.00005 0.00005 1.91068 A28 1.91062 0.00000 0.00000 -0.00004 -0.00004 1.91058 A29 1.91065 0.00000 0.00000 -0.00001 0.00000 1.91064 A30 1.91063 0.00000 0.00000 0.00005 0.00005 1.91068 D1 3.14141 0.00000 0.00000 0.00007 0.00007 3.14147 D2 -1.04740 0.00000 0.00000 -0.00002 -0.00002 -1.04741 D3 1.04700 0.00000 0.00000 0.00007 0.00007 1.04707 D4 -1.04738 0.00000 0.00000 0.00006 0.00006 -1.04732 D5 1.04700 0.00000 0.00000 -0.00003 -0.00003 1.04698 D6 3.14140 0.00000 0.00000 0.00006 0.00006 3.14146 D7 1.04700 0.00000 0.00000 0.00004 0.00004 1.04705 D8 3.14139 0.00000 0.00000 -0.00004 -0.00004 3.14135 D9 -1.04740 0.00000 0.00000 0.00005 0.00005 -1.04736 D10 1.04716 0.00000 0.00000 -0.00003 -0.00003 1.04713 D11 -1.04723 0.00000 0.00000 0.00003 0.00003 -1.04720 D12 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D13 3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14151 D14 1.04716 0.00000 0.00000 0.00002 0.00002 1.04718 D15 -1.04724 0.00000 0.00000 -0.00001 -0.00001 -1.04725 D16 -1.04723 0.00000 0.00000 -0.00002 -0.00002 -1.04725 D17 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D18 1.04716 0.00000 0.00000 0.00001 0.00001 1.04717 D19 1.04718 0.00000 0.00000 0.00002 0.00003 1.04721 D20 3.14156 0.00000 0.00000 -0.00006 -0.00006 3.14151 D21 -1.04722 0.00000 0.00000 -0.00006 -0.00006 -1.04728 D22 3.14159 0.00000 0.00000 0.00005 0.00005 -3.14155 D23 -1.04722 0.00000 0.00000 -0.00004 -0.00004 -1.04725 D24 1.04719 0.00000 0.00000 -0.00004 -0.00004 1.04715 D25 -1.04722 0.00000 0.00000 0.00003 0.00003 -1.04718 D26 1.04716 0.00000 0.00000 -0.00005 -0.00005 1.04711 D27 3.14157 0.00000 0.00000 -0.00005 -0.00005 3.14152 D28 1.04717 0.00000 0.00000 -0.00002 -0.00002 1.04715 D29 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D30 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D31 3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14154 D32 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D33 -1.04721 0.00000 0.00000 0.00002 0.00002 -1.04719 D34 -1.04722 0.00000 0.00000 -0.00002 -0.00002 -1.04725 D35 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D36 1.04718 0.00000 0.00000 0.00002 0.00002 1.04721 Item Value Threshold Converged? Maximum Force 0.018791 0.000015 NO RMS Force 0.004372 0.000010 NO Maximum Displacement 0.072984 0.000060 NO RMS Displacement 0.024844 0.000040 NO Predicted change in Energy=-1.884942D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290166 1.209467 1.476285 2 1 0 0.805716 1.221776 1.497927 3 1 0 -0.643659 2.246856 1.497639 4 1 0 -0.643929 0.709543 2.385414 5 6 0 -2.700885 0.357172 -0.000001 6 1 0 -3.089481 1.382148 0.000036 7 1 0 -3.089640 -0.155232 -0.887640 8 1 0 -3.089641 -0.155296 0.887602 9 6 0 -0.290165 1.209467 -1.476285 10 1 0 0.805718 1.221958 -1.497821 11 1 0 -0.643755 0.709420 -2.385414 12 1 0 -0.643830 2.246795 -1.497745 13 6 0 -0.290175 -1.347582 0.000001 14 1 0 -0.643777 -1.884841 0.887638 15 1 0 -0.643811 -1.884853 -0.887616 16 1 0 0.805714 -1.372468 -0.000020 17 15 0 -0.892804 0.357095 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096165 0.000000 3 H 1.096170 1.775241 0.000000 4 H 1.096170 1.775243 1.775240 0.000000 5 C 2.952524 3.909934 3.169544 3.169454 0.000000 6 H 3.169432 4.176357 2.995426 3.481832 1.096167 7 H 3.909937 4.770837 4.176411 4.176389 1.096172 8 H 3.169572 4.176437 3.482141 2.995479 1.096171 9 C 2.952570 3.169707 3.169442 3.909961 2.952524 10 H 3.169610 2.995749 3.481938 4.176549 3.909934 11 H 3.909961 4.176580 4.176340 4.770829 3.169553 12 H 3.169540 3.482227 2.995384 4.176370 3.169446 13 C 2.952612 3.169600 3.909969 3.169717 2.952578 14 H 3.169589 3.482033 4.176485 2.995691 3.169577 15 H 3.909976 4.176493 4.770793 4.176556 3.169557 16 H 3.169672 2.995655 4.176503 3.482317 3.909974 17 P 1.808073 2.424135 2.424086 2.424121 1.808082 6 7 8 9 10 6 H 0.000000 7 H 1.775248 0.000000 8 H 1.775248 1.775242 0.000000 9 C 3.169466 3.169538 3.909936 0.000000 10 H 4.176339 4.176456 4.770837 1.096165 0.000000 11 H 3.482027 2.995548 4.176449 1.096170 1.775243 12 H 2.995358 3.481946 4.176350 1.096170 1.775241 13 C 3.909929 3.169639 3.169605 2.952612 3.169698 14 H 4.176425 3.482155 2.995593 3.909976 4.176560 15 H 4.176425 2.995608 3.482075 3.169608 3.482207 16 H 4.770792 4.176520 4.176502 3.169652 2.995740 17 P 2.424072 2.424144 2.424144 1.808073 2.424135 11 12 13 14 15 11 H 0.000000 12 H 1.775240 0.000000 13 C 3.169619 3.909969 0.000000 14 H 4.176489 4.770793 1.096167 0.000000 15 H 2.995607 4.176455 1.096167 1.775254 0.000000 16 H 3.482144 4.176532 1.096171 1.775243 1.775243 17 P 2.424121 2.424086 1.808061 2.424086 2.424086 16 17 16 H 0.000000 17 P 2.424118 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3251372 3.3250733 3.3250045 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.1404517407 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 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. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not 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=49171062. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 209 IAlg= 4 N= 139 NDim= 139 NE2= 11914770 trying DSYEV. SCF Done: E(RB3LYP) = -500.826597003 A.U. after 9 cycles Convg = 0.5072D-08 -V/T = 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002773482 0.003925107 0.006797837 2 1 -0.001547407 -0.000844022 -0.001465934 3 1 -0.000282310 -0.001742766 -0.001463810 4 1 -0.000280325 -0.000398010 -0.002240691 5 6 -0.008327906 0.000001326 -0.000000163 6 1 0.002111197 -0.000893444 -0.000000068 7 1 0.002110968 0.000449498 0.000776567 8 1 0.002110971 0.000449618 -0.000776472 9 6 0.002773768 0.003924978 -0.006797797 10 1 -0.001547428 -0.000844557 0.001465612 11 1 -0.000280847 -0.000397643 0.002240689 12 1 -0.000281816 -0.001742575 0.001464123 13 6 0.002769578 -0.007845399 0.000000143 14 1 -0.000281993 0.002138792 -0.000775416 15 1 -0.000281967 0.002138804 0.000775378 16 1 -0.001548418 0.001688861 0.000000012 17 15 0.000010454 -0.000008569 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.008327906 RMS 0.002583045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001994771 RMS 0.001176154 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.67D-03 DEPred=-1.88D-03 R= 1.95D+00 SS= 1.41D+00 RLast= 1.64D-01 DXNew= 8.4853D-01 4.9222D-01 Trust test= 1.95D+00 RLast= 1.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08311 Eigenvalues --- 0.08312 0.08313 0.08394 0.08394 0.08394 Eigenvalues --- 0.08394 0.08394 0.08394 0.08394 0.08394 Eigenvalues --- 0.14008 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16259 0.16259 0.27849 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38335 0.64821 0.64821 0.64821 RFO step: Lambda=-4.76837690D-04 EMin= 4.60355305D-02 Quartic linear search produced a step of 0.23193. Iteration 1 RMS(Cart)= 0.00542976 RMS(Int)= 0.00008651 Iteration 2 RMS(Cart)= 0.00007416 RMS(Int)= 0.00005410 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07145 -0.00159 0.00110 -0.00514 -0.00404 2.06741 R2 2.07146 -0.00159 0.00110 -0.00514 -0.00404 2.06742 R3 2.07146 -0.00159 0.00110 -0.00514 -0.00404 2.06742 R4 3.41676 0.00199 0.01695 -0.00088 0.01606 3.43283 R5 2.07145 -0.00158 0.00110 -0.00514 -0.00404 2.06742 R6 2.07146 -0.00159 0.00110 -0.00514 -0.00405 2.06742 R7 2.07146 -0.00159 0.00110 -0.00514 -0.00405 2.06742 R8 3.41678 0.00199 0.01695 -0.00088 0.01607 3.43285 R9 2.07145 -0.00159 0.00110 -0.00514 -0.00404 2.06741 R10 2.07146 -0.00159 0.00110 -0.00514 -0.00404 2.06742 R11 2.07146 -0.00159 0.00110 -0.00514 -0.00404 2.06742 R12 3.41676 0.00199 0.01695 -0.00088 0.01606 3.43283 R13 2.07146 -0.00159 0.00110 -0.00514 -0.00404 2.06741 R14 2.07146 -0.00159 0.00110 -0.00514 -0.00404 2.06741 R15 2.07146 -0.00159 0.00110 -0.00514 -0.00404 2.06742 R16 3.41674 0.00199 0.01695 -0.00089 0.01606 3.43280 A1 1.88745 0.00171 0.00354 0.00943 0.01288 1.90032 A2 1.88745 0.00171 0.00355 0.00944 0.01289 1.90034 A3 1.93332 -0.00164 -0.00334 -0.00901 -0.01244 1.92087 A4 1.88744 0.00171 0.00354 0.00943 0.01287 1.90031 A5 1.93325 -0.00164 -0.00335 -0.00902 -0.01247 1.92078 A6 1.93329 -0.00164 -0.00334 -0.00901 -0.01245 1.92084 A7 1.88746 0.00171 0.00355 0.00943 0.01288 1.90034 A8 1.88746 0.00171 0.00355 0.00943 0.01288 1.90034 A9 1.93322 -0.00164 -0.00335 -0.00901 -0.01247 1.92075 A10 1.88744 0.00171 0.00354 0.00944 0.01288 1.90032 A11 1.93331 -0.00164 -0.00334 -0.00901 -0.01245 1.92086 A12 1.93331 -0.00164 -0.00334 -0.00901 -0.01245 1.92086 A13 1.88745 0.00171 0.00355 0.00944 0.01289 1.90034 A14 1.88745 0.00171 0.00354 0.00943 0.01288 1.90032 A15 1.93332 -0.00164 -0.00334 -0.00901 -0.01244 1.92087 A16 1.88744 0.00171 0.00354 0.00943 0.01287 1.90031 A17 1.93329 -0.00164 -0.00334 -0.00901 -0.01245 1.92084 A18 1.93325 -0.00164 -0.00335 -0.00902 -0.01247 1.92078 A19 1.88747 0.00171 0.00355 0.00943 0.01288 1.90035 A20 1.88745 0.00171 0.00354 0.00943 0.01287 1.90032 A21 1.93326 -0.00164 -0.00335 -0.00901 -0.01246 1.92081 A22 1.88745 0.00171 0.00354 0.00943 0.01287 1.90032 A23 1.93326 -0.00164 -0.00335 -0.00901 -0.01246 1.92081 A24 1.93330 -0.00163 -0.00333 -0.00900 -0.01243 1.92087 A25 1.91058 0.00000 -0.00001 -0.00002 -0.00003 1.91055 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91068 0.00000 0.00001 0.00002 0.00003 1.91071 A28 1.91058 0.00000 -0.00001 -0.00002 -0.00003 1.91055 A29 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A30 1.91068 0.00000 0.00001 0.00002 0.00003 1.91071 D1 3.14147 0.00000 0.00002 0.00004 0.00006 3.14153 D2 -1.04741 0.00000 0.00000 0.00001 0.00001 -1.04741 D3 1.04707 0.00000 0.00002 0.00004 0.00006 1.04713 D4 -1.04732 0.00000 0.00001 0.00004 0.00005 -1.04726 D5 1.04698 0.00000 -0.00001 0.00001 0.00000 1.04698 D6 3.14146 0.00000 0.00001 0.00004 0.00005 3.14152 D7 1.04705 0.00000 0.00001 0.00003 0.00004 1.04709 D8 3.14135 0.00000 -0.00001 0.00000 -0.00001 3.14133 D9 -1.04736 0.00000 0.00001 0.00003 0.00004 -1.04732 D10 1.04713 0.00000 -0.00001 -0.00001 -0.00002 1.04711 D11 -1.04720 0.00000 0.00001 0.00001 0.00002 -1.04718 D12 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D13 3.14151 0.00000 -0.00001 -0.00001 -0.00002 3.14149 D14 1.04718 0.00000 0.00001 0.00001 0.00001 1.04720 D15 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 D16 -1.04725 0.00000 -0.00001 -0.00001 -0.00001 -1.04727 D17 -3.14158 0.00000 0.00001 0.00002 0.00003 -3.14156 D18 1.04717 0.00000 0.00000 0.00000 0.00001 1.04718 D19 1.04721 0.00000 0.00001 0.00000 0.00000 1.04721 D20 3.14151 0.00000 -0.00001 -0.00004 -0.00005 3.14146 D21 -1.04728 0.00000 -0.00001 -0.00004 -0.00005 -1.04733 D22 -3.14155 0.00000 0.00001 0.00001 0.00002 -3.14153 D23 -1.04725 0.00000 -0.00001 -0.00002 -0.00003 -1.04729 D24 1.04715 0.00000 -0.00001 -0.00002 -0.00003 1.04712 D25 -1.04718 0.00000 0.00001 0.00000 0.00001 -1.04718 D26 1.04711 0.00000 -0.00001 -0.00003 -0.00005 1.04707 D27 3.14152 0.00000 -0.00001 -0.00003 -0.00005 3.14147 D28 1.04715 0.00000 0.00000 -0.00001 -0.00001 1.04713 D29 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D30 -3.14158 0.00000 0.00001 0.00001 0.00002 -3.14157 D31 3.14154 0.00000 -0.00001 -0.00001 -0.00002 3.14152 D32 1.04718 0.00000 0.00000 0.00000 0.00000 1.04717 D33 -1.04719 0.00000 0.00000 0.00001 0.00001 -1.04718 D34 -1.04725 0.00000 -0.00001 -0.00001 -0.00002 -1.04726 D35 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D36 1.04721 0.00000 0.00001 0.00001 0.00002 1.04722 Item Value Threshold Converged? Maximum Force 0.001995 0.000015 NO RMS Force 0.001176 0.000010 NO Maximum Displacement 0.016012 0.000060 NO RMS Displacement 0.005454 0.000040 NO Predicted change in Energy=-3.334692D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287338 1.213480 1.483224 2 1 0 0.806629 1.219007 1.493032 3 1 0 -0.646688 2.246766 1.492726 4 1 0 -0.646894 0.705341 2.382899 5 6 0 -2.709359 0.357179 -0.000001 6 1 0 -3.084394 1.384920 0.000034 7 1 0 -3.084597 -0.156590 -0.890023 8 1 0 -3.084598 -0.156652 0.889984 9 6 0 -0.287336 1.213479 -1.483224 10 1 0 0.806631 1.219181 -1.492930 11 1 0 -0.646726 0.705223 -2.382899 12 1 0 -0.646851 2.246706 -1.492828 13 6 0 -0.287342 -1.355626 0.000001 14 1 0 -0.646765 -1.880581 0.890021 15 1 0 -0.646798 -1.880593 -0.889998 16 1 0 0.806632 -1.366885 -0.000019 17 15 0 -0.892775 0.357072 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094025 0.000000 3 H 1.094030 1.780005 0.000000 4 H 1.094030 1.780013 1.780000 0.000000 5 C 2.966377 3.915874 3.170707 3.170677 0.000000 6 H 3.170609 4.170927 2.985518 3.475813 1.094030 7 H 3.915871 4.765801 4.170973 4.171012 1.094030 8 H 3.170781 4.171061 3.476078 2.985670 1.094030 9 C 2.966448 3.170945 3.170661 3.915915 2.966377 10 H 3.170851 2.985962 3.475947 4.171189 3.915874 11 H 3.915915 4.171218 4.170950 4.765799 3.170771 12 H 3.170755 3.476223 2.985553 4.170979 3.170612 13 C 2.966523 3.170907 3.915940 3.170973 2.966457 14 H 3.170849 3.476121 4.171120 2.985913 3.170805 15 H 3.915952 4.171188 4.765760 4.171201 3.170785 16 H 3.170972 2.985974 4.171199 3.476372 3.915941 17 P 1.816574 2.420754 2.420688 2.420735 1.816584 6 7 8 9 10 6 H 0.000000 7 H 1.780015 0.000000 8 H 1.780015 1.780008 0.000000 9 C 3.170643 3.170748 3.915871 0.000000 10 H 4.170910 4.171079 4.765801 1.094025 0.000000 11 H 3.476001 2.985735 4.171069 1.094030 1.780013 12 H 2.985453 3.475890 4.170915 1.094030 1.780005 13 C 3.915877 3.170878 3.170844 2.966523 3.171002 14 H 4.171044 3.476166 2.985793 3.915953 4.171252 15 H 4.171044 2.985808 3.476087 3.170869 3.476289 16 H 4.765765 4.171162 4.171144 3.170953 2.986055 17 P 2.420674 2.420759 2.420759 1.816574 2.420754 11 12 13 14 15 11 H 0.000000 12 H 1.780000 0.000000 13 C 3.170878 3.915940 0.000000 14 H 4.171138 4.765760 1.094028 0.000000 15 H 2.985833 4.171092 1.094028 1.780020 0.000000 16 H 3.476205 4.171227 1.094032 1.780005 1.780005 17 P 2.420735 2.420688 1.816559 2.420692 2.420692 16 17 16 H 0.000000 17 P 2.420747 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3066121 3.3065006 3.3063946 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.5702176300 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 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. 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=49171062. DSYEVD returned Info= 9939 IAlg= 4 N= 139 NDim= 139 NE2= 11914770 trying DSYEV. DSYEVD returned Info= 14839 IAlg= 4 N= 139 NDim= 139 NE2= 11914770 trying DSYEV. SCF Done: E(RB3LYP) = -500.826999803 A.U. after 7 cycles Convg = 0.9022D-08 -V/T = 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322611 0.000454792 0.000788831 2 1 -0.000445618 -0.000145234 -0.000253980 3 1 0.000010286 -0.000470191 -0.000252074 4 1 0.000012083 0.000014947 -0.000533039 5 6 -0.000967370 0.000002194 -0.000000135 6 1 0.000423848 -0.000321861 -0.000000043 7 1 0.000424103 0.000162818 0.000280229 8 1 0.000424099 0.000162914 -0.000280174 9 6 0.000322840 0.000454683 -0.000788802 10 1 -0.000445621 -0.000145643 0.000253749 11 1 0.000011679 0.000015232 0.000533039 12 1 0.000010669 -0.000470054 0.000252305 13 6 0.000317543 -0.000907765 0.000000114 14 1 0.000010143 0.000453364 -0.000279968 15 1 0.000010163 0.000453367 0.000279954 16 1 -0.000446795 0.000290979 0.000000002 17 15 0.000005335 -0.000004541 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000967370 RMS 0.000374146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000449509 RMS 0.000243742 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -4.03D-04 DEPred=-3.33D-04 R= 1.21D+00 SS= 1.41D+00 RLast= 7.13D-02 DXNew= 8.4853D-01 2.1381D-01 Trust test= 1.21D+00 RLast= 7.13D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04604 0.04604 0.04604 0.04604 0.08311 Eigenvalues --- 0.08312 0.08313 0.08489 0.08489 0.08489 Eigenvalues --- 0.08489 0.08489 0.08489 0.08489 0.08490 Eigenvalues --- 0.11720 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16259 0.16259 0.28801 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37489 0.64821 0.64821 0.64821 RFO step: Lambda=-8.66798220D-06 EMin= 4.60354335D-02 Quartic linear search produced a step of 0.14695. Iteration 1 RMS(Cart)= 0.00169736 RMS(Int)= 0.00000776 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000752 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06741 -0.00045 -0.00059 -0.00071 -0.00130 2.06611 R2 2.06742 -0.00045 -0.00059 -0.00071 -0.00130 2.06611 R3 2.06742 -0.00045 -0.00059 -0.00071 -0.00130 2.06611 R4 3.43283 -0.00031 0.00236 -0.00217 0.00019 3.43302 R5 2.06742 -0.00045 -0.00059 -0.00071 -0.00130 2.06612 R6 2.06742 -0.00045 -0.00059 -0.00071 -0.00130 2.06611 R7 2.06742 -0.00045 -0.00059 -0.00071 -0.00130 2.06611 R8 3.43285 -0.00030 0.00236 -0.00216 0.00020 3.43304 R9 2.06741 -0.00045 -0.00059 -0.00071 -0.00130 2.06611 R10 2.06742 -0.00045 -0.00059 -0.00071 -0.00130 2.06611 R11 2.06742 -0.00045 -0.00059 -0.00071 -0.00130 2.06611 R12 3.43283 -0.00031 0.00236 -0.00217 0.00019 3.43302 R13 2.06741 -0.00045 -0.00059 -0.00071 -0.00130 2.06611 R14 2.06741 -0.00045 -0.00059 -0.00071 -0.00130 2.06611 R15 2.06742 -0.00045 -0.00059 -0.00071 -0.00130 2.06612 R16 3.43280 -0.00031 0.00236 -0.00217 0.00019 3.43299 A1 1.90032 0.00030 0.00189 0.00031 0.00219 1.90252 A2 1.90034 0.00030 0.00189 0.00032 0.00220 1.90253 A3 1.92087 -0.00029 -0.00183 -0.00031 -0.00215 1.91872 A4 1.90031 0.00030 0.00189 0.00031 0.00219 1.90250 A5 1.92078 -0.00029 -0.00183 -0.00031 -0.00215 1.91863 A6 1.92084 -0.00029 -0.00183 -0.00031 -0.00215 1.91869 A7 1.90034 0.00030 0.00189 0.00031 0.00219 1.90253 A8 1.90034 0.00030 0.00189 0.00031 0.00219 1.90253 A9 1.92075 -0.00029 -0.00183 -0.00030 -0.00215 1.91861 A10 1.90032 0.00030 0.00189 0.00031 0.00219 1.90252 A11 1.92086 -0.00029 -0.00183 -0.00031 -0.00215 1.91871 A12 1.92086 -0.00029 -0.00183 -0.00031 -0.00215 1.91871 A13 1.90034 0.00030 0.00189 0.00032 0.00220 1.90253 A14 1.90032 0.00030 0.00189 0.00031 0.00219 1.90252 A15 1.92087 -0.00029 -0.00183 -0.00031 -0.00215 1.91872 A16 1.90031 0.00030 0.00189 0.00031 0.00219 1.90250 A17 1.92084 -0.00029 -0.00183 -0.00031 -0.00215 1.91869 A18 1.92078 -0.00029 -0.00183 -0.00031 -0.00215 1.91863 A19 1.90035 0.00030 0.00189 0.00031 0.00219 1.90254 A20 1.90032 0.00030 0.00189 0.00031 0.00219 1.90251 A21 1.92081 -0.00029 -0.00183 -0.00030 -0.00215 1.91866 A22 1.90032 0.00030 0.00189 0.00031 0.00219 1.90251 A23 1.92081 -0.00029 -0.00183 -0.00030 -0.00215 1.91866 A24 1.92087 -0.00029 -0.00183 -0.00031 -0.00215 1.91873 A25 1.91055 0.00000 0.00000 0.00000 -0.00001 1.91055 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91071 0.00000 0.00000 0.00000 0.00001 1.91072 A28 1.91055 0.00000 0.00000 0.00000 -0.00001 1.91055 A29 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A30 1.91071 0.00000 0.00000 0.00000 0.00001 1.91072 D1 3.14153 0.00000 0.00001 0.00002 0.00003 3.14156 D2 -1.04741 0.00000 0.00000 0.00002 0.00002 -1.04739 D3 1.04713 0.00000 0.00001 0.00002 0.00003 1.04716 D4 -1.04726 0.00000 0.00001 0.00002 0.00003 -1.04723 D5 1.04698 0.00000 0.00000 0.00002 0.00002 1.04700 D6 3.14152 0.00000 0.00001 0.00002 0.00003 3.14155 D7 1.04709 0.00000 0.00001 0.00002 0.00003 1.04711 D8 3.14133 0.00000 0.00000 0.00002 0.00001 3.14135 D9 -1.04732 0.00000 0.00001 0.00002 0.00003 -1.04729 D10 1.04711 0.00000 0.00000 0.00000 0.00000 1.04711 D11 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D12 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D13 3.14149 0.00000 0.00000 0.00000 0.00000 3.14148 D14 1.04720 0.00000 0.00000 0.00000 0.00001 1.04720 D15 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 D16 -1.04727 0.00000 0.00000 0.00000 0.00000 -1.04727 D17 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14155 D18 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D19 1.04721 0.00000 0.00000 -0.00001 -0.00001 1.04720 D20 3.14146 0.00000 -0.00001 -0.00002 -0.00002 3.14143 D21 -1.04733 0.00000 -0.00001 -0.00002 -0.00003 -1.04735 D22 -3.14153 0.00000 0.00000 -0.00001 -0.00001 -3.14154 D23 -1.04729 0.00000 0.00000 -0.00001 -0.00002 -1.04730 D24 1.04712 0.00000 0.00000 -0.00002 -0.00002 1.04710 D25 -1.04718 0.00000 0.00000 -0.00001 -0.00001 -1.04719 D26 1.04707 0.00000 -0.00001 -0.00002 -0.00002 1.04704 D27 3.14147 0.00000 -0.00001 -0.00002 -0.00003 3.14145 D28 1.04713 0.00000 0.00000 0.00000 0.00000 1.04713 D29 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D30 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14156 D31 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D32 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D33 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04717 D34 -1.04726 0.00000 0.00000 0.00000 0.00000 -1.04727 D35 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D36 1.04722 0.00000 0.00000 0.00000 0.00000 1.04723 Item Value Threshold Converged? Maximum Force 0.000450 0.000015 NO RMS Force 0.000244 0.000010 NO Maximum Displacement 0.004442 0.000060 NO RMS Displacement 0.001699 0.000040 NO Predicted change in Energy=-1.104829D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287303 1.213528 1.483308 2 1 0 0.805997 1.217903 1.491065 3 1 0 -0.647567 2.245781 1.490773 4 1 0 -0.647733 0.704122 2.381076 5 6 0 -2.709455 0.357184 -0.000002 6 1 0 -3.082043 1.385082 0.000033 7 1 0 -3.082248 -0.156662 -0.890158 8 1 0 -3.082249 -0.156723 0.890119 9 6 0 -0.287300 1.213527 -1.483307 10 1 0 0.805999 1.218071 -1.490966 11 1 0 -0.647569 0.704007 -2.381076 12 1 0 -0.647724 2.245724 -1.490872 13 6 0 -0.287313 -1.355729 0.000001 14 1 0 -0.647627 -1.878402 0.890156 15 1 0 -0.647660 -1.878415 -0.890133 16 1 0 0.805994 -1.364641 -0.000019 17 15 0 -0.892767 0.357067 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093336 0.000000 3 H 1.093340 1.780276 0.000000 4 H 1.093340 1.780286 1.780268 0.000000 5 C 2.966539 3.914399 3.168689 3.168690 0.000000 6 H 3.168613 4.167491 2.981574 3.472598 1.093341 7 H 3.914394 4.762153 4.167522 4.167588 1.093340 8 H 3.168783 4.167635 3.472821 2.981757 1.093340 9 C 2.966615 3.168944 3.168674 3.914443 2.966539 10 H 3.168853 2.982031 3.472724 4.167756 3.914399 11 H 3.914443 4.167783 4.167527 4.762152 3.168781 12 H 3.168765 3.472991 2.981645 4.167555 3.168597 13 C 2.966695 3.168940 3.914468 3.168975 2.966622 14 H 3.168863 3.472926 4.167689 2.981991 3.168811 15 H 3.914484 4.167782 4.762112 4.167769 3.168791 16 H 3.168992 2.982090 4.167787 3.473141 3.914468 17 P 1.816676 2.418700 2.418629 2.418680 1.816688 6 7 8 9 10 6 H 0.000000 7 H 1.780285 0.000000 8 H 1.780285 1.780278 0.000000 9 C 3.168646 3.168750 3.914393 0.000000 10 H 4.167475 4.167652 4.762153 1.093336 0.000000 11 H 3.472781 2.981820 4.167642 1.093340 1.780286 12 H 2.981511 3.472639 4.167467 1.093340 1.780276 13 C 3.914405 3.168882 3.168848 2.966695 3.169032 14 H 4.167617 3.472937 2.981872 3.914485 4.167843 15 H 4.167616 2.981887 3.472858 3.168883 3.473089 16 H 4.762122 4.167731 4.167715 3.168972 2.982167 17 P 2.418625 2.418704 2.418703 1.816676 2.418700 11 12 13 14 15 11 H 0.000000 12 H 1.780268 0.000000 13 C 3.168884 3.914468 0.000000 14 H 4.167709 4.762112 1.093339 0.000000 15 H 2.981914 4.167662 1.093339 1.780289 0.000000 16 H 3.472979 4.167813 1.093343 1.780274 1.780274 17 P 2.418680 2.418629 1.816658 2.418635 2.418635 16 17 16 H 0.000000 17 P 2.418691 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3080989 3.3079791 3.3078653 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6432994785 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 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. 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=49171062. DSYEVD returned Info= 14839 IAlg= 4 N= 139 NDim= 139 NE2= 11914770 trying DSYEV. SCF Done: E(RB3LYP) = -500.827011537 A.U. after 7 cycles Convg = 0.1157D-08 -V/T = 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014363 -0.000022732 -0.000037971 2 1 -0.000031458 -0.000008344 -0.000016335 3 1 0.000001587 -0.000033605 -0.000014817 4 1 0.000003306 0.000002205 -0.000036379 5 6 0.000045336 0.000002522 -0.000000125 6 1 0.000027895 -0.000023007 -0.000000037 7 1 0.000027334 0.000012931 0.000020833 8 1 0.000027331 0.000013004 -0.000020790 9 6 -0.000014156 -0.000022835 0.000037995 10 1 -0.000031460 -0.000008692 0.000016138 11 1 0.000002970 0.000002444 0.000036379 12 1 0.000001913 -0.000033488 0.000015015 13 6 -0.000019037 0.000045568 0.000000102 14 1 0.000001165 0.000029796 -0.000020781 15 1 0.000001174 0.000029796 0.000020774 16 1 -0.000032541 0.000017051 0.000000000 17 15 0.000003005 -0.000002615 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045568 RMS 0.000022084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000131635 RMS 0.000032618 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= -1.17D-05 DEPred=-1.10D-05 R= 1.06D+00 SS= 1.41D+00 RLast= 1.16D-02 DXNew= 8.4853D-01 3.4685D-02 Trust test= 1.06D+00 RLast= 1.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04603 0.04604 0.04604 0.04604 0.08311 Eigenvalues --- 0.08312 0.08313 0.08506 0.08506 0.08506 Eigenvalues --- 0.08506 0.08506 0.08506 0.08506 0.08506 Eigenvalues --- 0.12053 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16259 0.16259 0.26268 Eigenvalues --- 0.36400 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.64821 0.64821 0.64821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.67957046D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06476 -0.06476 Iteration 1 RMS(Cart)= 0.00027959 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06611 -0.00003 -0.00008 -0.00001 -0.00010 2.06601 R2 2.06611 -0.00003 -0.00008 -0.00001 -0.00010 2.06602 R3 2.06611 -0.00003 -0.00008 -0.00001 -0.00010 2.06602 R4 3.43302 -0.00013 0.00001 -0.00050 -0.00049 3.43253 R5 2.06612 -0.00003 -0.00008 -0.00001 -0.00009 2.06602 R6 2.06611 -0.00003 -0.00008 -0.00001 -0.00010 2.06602 R7 2.06611 -0.00003 -0.00008 -0.00001 -0.00010 2.06602 R8 3.43304 -0.00013 0.00001 -0.00050 -0.00049 3.43256 R9 2.06611 -0.00003 -0.00008 -0.00001 -0.00010 2.06601 R10 2.06611 -0.00003 -0.00008 -0.00001 -0.00010 2.06602 R11 2.06611 -0.00003 -0.00008 -0.00001 -0.00010 2.06602 R12 3.43302 -0.00013 0.00001 -0.00050 -0.00049 3.43253 R13 2.06611 -0.00003 -0.00008 -0.00001 -0.00010 2.06602 R14 2.06611 -0.00003 -0.00008 -0.00001 -0.00010 2.06602 R15 2.06612 -0.00003 -0.00008 -0.00001 -0.00009 2.06602 R16 3.43299 -0.00013 0.00001 -0.00050 -0.00049 3.43249 A1 1.90252 0.00002 0.00014 -0.00006 0.00008 1.90260 A2 1.90253 0.00002 0.00014 -0.00006 0.00008 1.90262 A3 1.91872 -0.00002 -0.00014 0.00006 -0.00008 1.91865 A4 1.90250 0.00002 0.00014 -0.00006 0.00008 1.90258 A5 1.91863 -0.00002 -0.00014 0.00006 -0.00008 1.91855 A6 1.91869 -0.00002 -0.00014 0.00006 -0.00008 1.91861 A7 1.90253 0.00002 0.00014 -0.00006 0.00008 1.90261 A8 1.90253 0.00002 0.00014 -0.00006 0.00008 1.90261 A9 1.91861 -0.00002 -0.00014 0.00006 -0.00008 1.91853 A10 1.90252 0.00002 0.00014 -0.00006 0.00008 1.90260 A11 1.91871 -0.00002 -0.00014 0.00006 -0.00008 1.91863 A12 1.91871 -0.00002 -0.00014 0.00006 -0.00008 1.91863 A13 1.90253 0.00002 0.00014 -0.00006 0.00008 1.90261 A14 1.90252 0.00002 0.00014 -0.00006 0.00008 1.90260 A15 1.91872 -0.00002 -0.00014 0.00006 -0.00008 1.91865 A16 1.90250 0.00002 0.00014 -0.00006 0.00008 1.90258 A17 1.91869 -0.00002 -0.00014 0.00006 -0.00008 1.91861 A18 1.91863 -0.00002 -0.00014 0.00006 -0.00008 1.91855 A19 1.90254 0.00002 0.00014 -0.00006 0.00008 1.90262 A20 1.90251 0.00002 0.00014 -0.00006 0.00008 1.90259 A21 1.91866 -0.00002 -0.00014 0.00006 -0.00008 1.91858 A22 1.90251 0.00002 0.00014 -0.00006 0.00008 1.90259 A23 1.91866 -0.00002 -0.00014 0.00006 -0.00008 1.91858 A24 1.91873 -0.00002 -0.00014 0.00006 -0.00008 1.91865 A25 1.91055 0.00000 0.00000 0.00000 0.00000 1.91054 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91072 0.00000 0.00000 0.00000 0.00000 1.91072 A28 1.91055 0.00000 0.00000 0.00000 0.00000 1.91054 A29 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A30 1.91072 0.00000 0.00000 0.00000 0.00000 1.91072 D1 3.14156 0.00000 0.00000 0.00002 0.00002 3.14159 D2 -1.04739 0.00000 0.00000 0.00002 0.00002 -1.04737 D3 1.04716 0.00000 0.00000 0.00002 0.00003 1.04719 D4 -1.04723 0.00000 0.00000 0.00002 0.00002 -1.04721 D5 1.04700 0.00000 0.00000 0.00002 0.00002 1.04702 D6 3.14155 0.00000 0.00000 0.00002 0.00003 3.14158 D7 1.04711 0.00000 0.00000 0.00002 0.00002 1.04714 D8 3.14135 0.00000 0.00000 0.00002 0.00002 3.14137 D9 -1.04729 0.00000 0.00000 0.00002 0.00002 -1.04727 D10 1.04711 0.00000 0.00000 0.00000 0.00000 1.04711 D11 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04717 D12 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D13 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D15 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 D16 -1.04727 0.00000 0.00000 0.00000 0.00000 -1.04727 D17 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D18 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D19 1.04720 0.00000 0.00000 -0.00001 -0.00001 1.04718 D20 3.14143 0.00000 0.00000 -0.00002 -0.00002 3.14141 D21 -1.04735 0.00000 0.00000 -0.00002 -0.00002 -1.04737 D22 -3.14154 0.00000 0.00000 -0.00001 -0.00001 -3.14155 D23 -1.04730 0.00000 0.00000 -0.00001 -0.00002 -1.04732 D24 1.04710 0.00000 0.00000 -0.00002 -0.00002 1.04708 D25 -1.04719 0.00000 0.00000 -0.00001 -0.00002 -1.04720 D26 1.04704 0.00000 0.00000 -0.00002 -0.00002 1.04702 D27 3.14145 0.00000 0.00000 -0.00002 -0.00002 3.14143 D28 1.04713 0.00000 0.00000 0.00000 0.00000 1.04713 D29 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D30 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D31 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D32 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D33 -1.04717 0.00000 0.00000 0.00000 0.00000 -1.04717 D34 -1.04727 0.00000 0.00000 0.00000 0.00000 -1.04727 D35 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D36 1.04723 0.00000 0.00000 0.00000 0.00000 1.04723 Item Value Threshold Converged? Maximum Force 0.000132 0.000015 NO RMS Force 0.000033 0.000010 NO Maximum Displacement 0.000678 0.000060 NO RMS Displacement 0.000280 0.000040 NO Predicted change in Energy=-1.620860D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287387 1.213406 1.483097 2 1 0 0.805863 1.217758 1.490770 3 1 0 -0.647695 2.245591 1.490497 4 1 0 -0.647825 0.703954 2.380775 5 6 0 -2.709195 0.357188 -0.000002 6 1 0 -3.081685 1.385067 0.000032 7 1 0 -3.081891 -0.156650 -0.890142 8 1 0 -3.081892 -0.156710 0.890104 9 6 0 -0.287384 1.213404 -1.483096 10 1 0 0.805866 1.217920 -1.490674 11 1 0 -0.647666 0.703843 -2.380775 12 1 0 -0.647846 2.245535 -1.490592 13 6 0 -0.287403 -1.355487 0.000002 14 1 0 -0.647743 -1.878064 0.890141 15 1 0 -0.647776 -1.878077 -0.890117 16 1 0 0.805854 -1.364318 -0.000018 17 15 0 -0.892764 0.357066 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093285 0.000000 3 H 1.093290 1.780245 0.000000 4 H 1.093289 1.780256 1.780235 0.000000 5 C 2.966116 3.913900 3.168191 3.168216 0.000000 6 H 3.168130 4.166932 2.980988 3.472106 1.093291 7 H 3.913894 4.761551 4.166955 4.167039 1.093289 8 H 3.168298 4.167085 3.472295 2.981195 1.093289 9 C 2.966193 3.168453 3.168200 3.913944 2.966116 10 H 3.168365 2.981444 3.472222 4.167192 3.913900 11 H 3.913944 4.167219 4.166981 4.761549 3.168304 12 H 3.168288 3.472480 2.981089 4.167007 3.168102 13 C 2.966274 3.168472 3.913969 3.168483 2.966198 14 H 3.168381 3.472440 4.167128 2.981411 3.168326 15 H 3.913986 4.167239 4.761508 4.167208 3.168305 16 H 3.168511 2.981537 4.167239 3.472623 3.913968 17 P 1.816418 2.418371 2.418298 2.418350 1.816431 6 7 8 9 10 6 H 0.000000 7 H 1.780254 0.000000 8 H 1.780254 1.780246 0.000000 9 C 3.168163 3.168266 3.913894 0.000000 10 H 4.166916 4.167101 4.761551 1.093285 0.000000 11 H 3.472284 2.981255 4.167092 1.093289 1.780255 12 H 2.980928 3.472118 4.166902 1.093290 1.780245 13 C 3.913905 3.168395 3.168362 2.966274 3.168561 14 H 4.167060 3.472427 2.981299 3.913986 4.167299 15 H 4.167060 2.981313 3.472349 3.168400 3.472599 16 H 4.761520 4.167174 4.167158 3.168492 2.981612 17 P 2.418297 2.418374 2.418374 1.816418 2.418372 11 12 13 14 15 11 H 0.000000 12 H 1.780236 0.000000 13 C 3.168395 3.913969 0.000000 14 H 4.167149 4.761508 1.093288 0.000000 15 H 2.981337 4.167103 1.093288 1.780258 0.000000 16 H 3.472464 4.167264 1.093292 1.780242 1.780243 17 P 2.418350 2.418298 1.816398 2.418304 2.418303 16 17 16 H 0.000000 17 P 2.418360 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3090298 3.3089091 3.3087937 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6768242343 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 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. 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=49171062. DSYEVD returned Info= 14839 IAlg= 4 N= 139 NDim= 139 NE2= 11914770 trying DSYEV. SCF Done: E(RB3LYP) = -500.827011715 A.U. after 6 cycles Convg = 0.2146D-08 -V/T = 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004221 -0.000008186 -0.000012886 2 1 0.000001722 0.000000273 -0.000001198 3 1 -0.000001132 0.000000647 0.000000234 4 1 0.000000502 -0.000001869 0.000000788 5 6 0.000014830 0.000002384 -0.000000117 6 1 0.000000567 0.000002461 -0.000000038 7 1 -0.000000157 0.000000196 -0.000001235 8 1 -0.000000159 0.000000266 0.000001276 9 6 -0.000004028 -0.000008283 0.000012909 10 1 0.000001720 -0.000000061 0.000001008 11 1 0.000000184 -0.000001643 -0.000000788 12 1 -0.000000818 0.000000760 -0.000000043 13 6 -0.000008208 0.000015851 0.000000095 14 1 -0.000001721 -0.000000318 0.000001284 15 1 -0.000001712 -0.000000317 -0.000001291 16 1 0.000000604 -0.000000355 0.000000003 17 15 0.000002028 -0.000001807 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015851 RMS 0.000004629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000017690 RMS 0.000003656 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.78D-07 DEPred=-1.62D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.10D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.04594 0.04604 0.04604 0.04604 0.08311 Eigenvalues --- 0.08312 0.08313 0.08506 0.08506 0.08506 Eigenvalues --- 0.08506 0.08506 0.08507 0.08507 0.08507 Eigenvalues --- 0.12003 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16259 0.16259 0.23261 Eigenvalues --- 0.37169 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.64820 0.64821 0.64821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.15382 -0.16388 0.01006 Iteration 1 RMS(Cart)= 0.00003242 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06601 0.00000 0.00000 0.00001 0.00000 2.06601 R2 2.06602 0.00000 0.00000 0.00001 0.00000 2.06602 R3 2.06602 0.00000 0.00000 0.00001 0.00000 2.06602 R4 3.43253 -0.00002 -0.00008 0.00000 -0.00008 3.43245 R5 2.06602 0.00000 0.00000 0.00001 0.00000 2.06602 R6 2.06602 0.00000 0.00000 0.00001 0.00000 2.06602 R7 2.06602 0.00000 0.00000 0.00001 0.00000 2.06602 R8 3.43256 -0.00002 -0.00008 0.00000 -0.00008 3.43248 R9 2.06601 0.00000 0.00000 0.00001 0.00000 2.06601 R10 2.06602 0.00000 0.00000 0.00001 0.00000 2.06602 R11 2.06602 0.00000 0.00000 0.00001 0.00000 2.06602 R12 3.43253 -0.00002 -0.00008 0.00000 -0.00008 3.43245 R13 2.06602 0.00000 0.00000 0.00001 0.00000 2.06602 R14 2.06602 0.00000 0.00000 0.00001 0.00000 2.06602 R15 2.06602 0.00000 0.00000 0.00001 0.00000 2.06603 R16 3.43249 -0.00002 -0.00008 0.00000 -0.00008 3.43241 A1 1.90260 0.00000 -0.00001 0.00000 -0.00001 1.90259 A2 1.90262 0.00000 -0.00001 0.00000 0.00000 1.90261 A3 1.91865 0.00000 0.00001 0.00000 0.00001 1.91865 A4 1.90258 0.00000 -0.00001 0.00000 -0.00001 1.90257 A5 1.91855 0.00000 0.00001 -0.00001 0.00000 1.91855 A6 1.91861 0.00000 0.00001 0.00000 0.00001 1.91862 A7 1.90261 0.00000 -0.00001 0.00000 -0.00001 1.90260 A8 1.90261 0.00000 -0.00001 0.00000 -0.00001 1.90260 A9 1.91853 0.00000 0.00001 0.00000 0.00001 1.91854 A10 1.90260 0.00000 -0.00001 0.00000 -0.00001 1.90259 A11 1.91863 0.00000 0.00001 0.00000 0.00001 1.91864 A12 1.91863 0.00000 0.00001 0.00000 0.00001 1.91864 A13 1.90261 0.00000 -0.00001 0.00000 0.00000 1.90261 A14 1.90260 0.00000 -0.00001 0.00000 -0.00001 1.90259 A15 1.91865 0.00000 0.00001 0.00000 0.00001 1.91865 A16 1.90258 0.00000 -0.00001 0.00000 -0.00001 1.90257 A17 1.91861 0.00000 0.00001 0.00000 0.00001 1.91862 A18 1.91855 0.00000 0.00001 -0.00001 0.00000 1.91855 A19 1.90262 0.00000 -0.00001 0.00000 -0.00001 1.90261 A20 1.90259 0.00000 -0.00001 0.00000 -0.00001 1.90258 A21 1.91858 0.00000 0.00001 0.00000 0.00001 1.91859 A22 1.90259 0.00000 -0.00001 0.00000 -0.00001 1.90258 A23 1.91858 0.00000 0.00001 0.00000 0.00001 1.91858 A24 1.91865 0.00000 0.00001 0.00000 0.00001 1.91866 A25 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91072 0.00000 0.00000 0.00000 0.00000 1.91072 A28 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A29 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A30 1.91072 0.00000 0.00000 0.00000 0.00000 1.91072 D1 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D2 -1.04737 0.00000 0.00000 0.00002 0.00002 -1.04735 D3 1.04719 0.00000 0.00000 0.00002 0.00003 1.04721 D4 -1.04721 0.00000 0.00000 0.00002 0.00002 -1.04718 D5 1.04702 0.00000 0.00000 0.00002 0.00002 1.04704 D6 3.14158 0.00000 0.00000 0.00002 0.00003 -3.14158 D7 1.04714 0.00000 0.00000 0.00002 0.00002 1.04716 D8 3.14137 0.00000 0.00000 0.00002 0.00002 3.14139 D9 -1.04727 0.00000 0.00000 0.00002 0.00002 -1.04724 D10 1.04711 0.00000 0.00000 0.00000 0.00000 1.04711 D11 -1.04717 0.00000 0.00000 0.00000 0.00000 -1.04717 D12 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D13 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D14 1.04720 0.00000 0.00000 0.00000 0.00000 1.04721 D15 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 D16 -1.04727 0.00000 0.00000 0.00000 0.00000 -1.04727 D17 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D18 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D19 1.04718 0.00000 0.00000 -0.00001 -0.00002 1.04717 D20 3.14141 0.00000 0.00000 -0.00002 -0.00002 3.14139 D21 -1.04737 0.00000 0.00000 -0.00002 -0.00002 -1.04739 D22 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D23 -1.04732 0.00000 0.00000 -0.00001 -0.00002 -1.04734 D24 1.04708 0.00000 0.00000 -0.00002 -0.00002 1.04706 D25 -1.04720 0.00000 0.00000 -0.00001 -0.00002 -1.04722 D26 1.04702 0.00000 0.00000 -0.00002 -0.00002 1.04701 D27 3.14143 0.00000 0.00000 -0.00002 -0.00002 3.14141 D28 1.04713 0.00000 0.00000 0.00000 0.00000 1.04713 D29 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D30 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D31 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D32 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D33 -1.04717 0.00000 0.00000 0.00000 0.00000 -1.04717 D34 -1.04727 0.00000 0.00000 0.00000 0.00000 -1.04727 D35 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D36 1.04723 0.00000 0.00000 0.00000 0.00000 1.04723 Item Value Threshold Converged? Maximum Force 0.000018 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000080 0.000060 NO RMS Displacement 0.000032 0.000040 YES Predicted change in Energy=-2.655866D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287399 1.213385 1.483063 2 1 0 0.805853 1.217761 1.490732 3 1 0 -0.647724 2.245567 1.490478 4 1 0 -0.647818 0.703925 2.380746 5 6 0 -2.709153 0.357191 -0.000002 6 1 0 -3.081646 1.385071 0.000031 7 1 0 -3.081855 -0.156647 -0.890142 8 1 0 -3.081857 -0.156705 0.890104 9 6 0 -0.287396 1.213384 -1.483063 10 1 0 0.805857 1.217918 -1.490638 11 1 0 -0.647663 0.703817 -2.380746 12 1 0 -0.647870 2.245512 -1.490571 13 6 0 -0.287421 -1.355450 0.000002 14 1 0 -0.647761 -1.878032 0.890141 15 1 0 -0.647793 -1.878044 -0.890117 16 1 0 0.805838 -1.364291 -0.000018 17 15 0 -0.892762 0.357065 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093288 0.000000 3 H 1.093292 1.780245 0.000000 4 H 1.093292 1.780256 1.780235 0.000000 5 C 2.966048 3.913839 3.168120 3.168168 0.000000 6 H 3.168072 4.166873 2.980916 3.472072 1.093293 7 H 3.913832 4.761495 4.166891 4.166994 1.093292 8 H 3.168240 4.167037 3.472227 2.981148 1.093292 9 C 2.966126 3.168385 3.168152 3.913882 2.966048 10 H 3.168300 2.981370 3.472177 4.167130 3.913839 11 H 3.913882 4.167156 4.166938 4.761492 3.168253 12 H 3.168237 3.472427 2.981049 4.166964 3.168034 13 C 2.966207 3.168428 3.913906 3.168415 2.966129 14 H 3.168324 3.472410 4.167070 2.981342 3.168266 15 H 3.913925 4.167198 4.761450 4.167147 3.168246 16 H 3.168456 2.981497 4.167193 3.472560 3.913906 17 P 1.816377 2.418340 2.418265 2.418318 1.816391 6 7 8 9 10 6 H 0.000000 7 H 1.780254 0.000000 8 H 1.780254 1.780246 0.000000 9 C 3.168104 3.168208 3.913832 0.000000 10 H 4.166859 4.167053 4.761495 1.093288 0.000000 11 H 3.472244 2.981206 4.167044 1.093292 1.780256 12 H 2.980859 3.472055 4.166840 1.093292 1.780245 13 C 3.913841 3.168336 3.168303 2.966207 3.168514 14 H 4.167005 3.472375 2.981239 3.913925 4.167255 15 H 4.167005 2.981253 3.472299 3.168343 3.472565 16 H 4.761463 4.167120 4.167104 3.168436 2.981568 17 P 2.418266 2.418343 2.418343 1.816377 2.418341 11 12 13 14 15 11 H 0.000000 12 H 1.780235 0.000000 13 C 3.168330 3.913906 0.000000 14 H 4.167091 4.761450 1.093291 0.000000 15 H 2.981272 4.167045 1.093291 1.780258 0.000000 16 H 3.472406 4.167217 1.093295 1.780242 1.780243 17 P 2.418318 2.418265 1.816355 2.418271 2.418271 16 17 16 H 0.000000 17 P 2.418328 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3091616 3.3090404 3.3089237 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6812430046 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 139 RedAO= T NBF= 139 NBsUse= 139 1.00D-06 NBFU= 139 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. 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=49171062. DSYEVD returned Info= 14839 IAlg= 4 N= 139 NDim= 139 NE2= 11914770 trying DSYEV. SCF Done: E(RB3LYP) = -500.827011718 A.U. after 4 cycles Convg = 0.4927D-08 -V/T = 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000961 -0.000000657 0.000000054 2 1 0.000000548 0.000000455 -0.000000702 3 1 -0.000000379 -0.000000355 0.000000675 4 1 0.000001160 -0.000000957 0.000000130 5 6 -0.000000740 0.000002231 -0.000000111 6 1 0.000000467 0.000001177 -0.000000038 7 1 -0.000000273 0.000000871 -0.000000114 8 1 -0.000000276 0.000000940 0.000000153 9 6 0.000001142 -0.000000748 -0.000000032 10 1 0.000000547 0.000000132 0.000000518 11 1 0.000000855 -0.000000740 -0.000000130 12 1 -0.000000075 -0.000000246 -0.000000490 13 6 -0.000002508 0.000000373 0.000000090 14 1 -0.000001095 -0.000000197 0.000000148 15 1 -0.000001084 -0.000000194 -0.000000155 16 1 -0.000000613 -0.000000861 0.000000005 17 15 0.000001364 -0.000001224 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002508 RMS 0.000000790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000988 RMS 0.000000404 Search for a local minimum. Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -2.84D-09 DEPred=-2.66D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.82D-04 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 1 0 Eigenvalues --- 0.04081 0.04604 0.04604 0.04604 0.08304 Eigenvalues --- 0.08312 0.08313 0.08504 0.08506 0.08506 Eigenvalues --- 0.08506 0.08506 0.08506 0.08507 0.08507 Eigenvalues --- 0.12126 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16258 0.16259 0.24772 Eigenvalues --- 0.36713 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.64786 0.64821 0.64821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.16822 -0.18620 0.01915 -0.00117 Iteration 1 RMS(Cart)= 0.00001073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R2 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R3 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R4 3.43245 0.00000 0.00000 0.00000 0.00000 3.43245 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06603 R6 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R7 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R8 3.43248 0.00000 0.00000 0.00000 0.00000 3.43248 R9 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R10 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R11 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R12 3.43245 0.00000 0.00000 0.00000 0.00000 3.43245 R13 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R14 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R15 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R16 3.43241 0.00000 0.00000 0.00000 -0.00001 3.43241 A1 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A2 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A3 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A4 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A5 1.91855 0.00000 0.00000 0.00000 0.00000 1.91855 A6 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A7 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A8 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A9 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A10 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A11 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A12 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A13 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A14 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A15 1.91865 0.00000 0.00000 0.00000 0.00000 1.91865 A16 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A17 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A18 1.91855 0.00000 0.00000 0.00000 0.00000 1.91855 A19 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A20 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A21 1.91859 0.00000 0.00000 0.00000 0.00000 1.91859 A22 1.90258 0.00000 0.00000 0.00000 0.00000 1.90258 A23 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 A24 1.91866 0.00000 0.00000 0.00000 0.00000 1.91866 A25 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91072 0.00000 0.00000 0.00000 0.00000 1.91072 A28 1.91054 0.00000 0.00000 0.00000 0.00000 1.91054 A29 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A30 1.91072 0.00000 0.00000 0.00000 0.00000 1.91072 D1 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14155 D2 -1.04735 0.00000 0.00000 0.00002 0.00002 -1.04732 D3 1.04721 0.00000 0.00000 0.00002 0.00003 1.04724 D4 -1.04718 0.00000 0.00000 0.00002 0.00002 -1.04716 D5 1.04704 0.00000 0.00000 0.00002 0.00002 1.04707 D6 -3.14158 0.00000 0.00000 0.00002 0.00003 -3.14156 D7 1.04716 0.00000 0.00000 0.00002 0.00002 1.04718 D8 3.14139 0.00000 0.00000 0.00002 0.00002 3.14141 D9 -1.04724 0.00000 0.00000 0.00002 0.00002 -1.04722 D10 1.04711 0.00000 0.00000 0.00000 0.00000 1.04711 D11 -1.04717 0.00000 0.00000 0.00000 0.00000 -1.04717 D12 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D13 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D14 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D15 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 D16 -1.04727 0.00000 0.00000 0.00000 0.00000 -1.04727 D17 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D18 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D19 1.04717 0.00000 0.00000 -0.00001 -0.00002 1.04715 D20 3.14139 0.00000 0.00000 -0.00002 -0.00002 3.14138 D21 -1.04739 0.00000 0.00000 -0.00002 -0.00002 -1.04741 D22 -3.14156 0.00000 0.00000 -0.00001 -0.00002 -3.14158 D23 -1.04734 0.00000 0.00000 -0.00001 -0.00002 -1.04735 D24 1.04706 0.00000 0.00000 -0.00002 -0.00002 1.04705 D25 -1.04722 0.00000 0.00000 -0.00001 -0.00002 -1.04724 D26 1.04701 0.00000 0.00000 -0.00002 -0.00002 1.04699 D27 3.14141 0.00000 0.00000 -0.00002 -0.00002 3.14139 D28 1.04713 0.00000 0.00000 0.00000 0.00000 1.04713 D29 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D30 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D31 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D32 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D33 -1.04717 0.00000 0.00000 0.00000 0.00000 -1.04717 D34 -1.04727 0.00000 0.00000 0.00000 0.00000 -1.04727 D35 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D36 1.04723 0.00000 0.00000 0.00000 0.00000 1.04723 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000036 0.000060 YES RMS Displacement 0.000011 0.000040 YES Predicted change in Energy=-1.360699D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,17) 1.8164 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0933 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0933 -DE/DX = 0.0 ! ! R8 R(5,17) 1.8164 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0933 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0933 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0933 -DE/DX = 0.0 ! ! R12 R(9,17) 1.8164 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0933 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0933 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0933 -DE/DX = 0.0 ! ! R16 R(13,17) 1.8164 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0105 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0116 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9307 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0093 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9249 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9288 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.011 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.011 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.924 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0104 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9298 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.9298 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0115 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0105 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9307 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0093 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9288 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9249 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0116 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0099 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9268 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0099 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9268 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9308 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4661 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4709 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4764 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4661 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4715 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4764 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -179.9989 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -60.0085 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 60.0008 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -59.9992 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 59.9912 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -179.9995 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 59.9977 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 179.9881 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -60.0026 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9948 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -59.9986 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 179.9981 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9938 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 60.0004 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0029 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0043 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) -179.9976 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 59.9991 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9983 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 179.9887 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.011 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -179.9983 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0079 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9924 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0013 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 59.989 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9894 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 59.996 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.001 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -179.9981 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 179.9957 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 59.9987 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -59.9983 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -60.0042 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 179.9988 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 60.0018 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287399 1.213385 1.483063 2 1 0 0.805853 1.217761 1.490732 3 1 0 -0.647724 2.245567 1.490478 4 1 0 -0.647818 0.703925 2.380746 5 6 0 -2.709153 0.357191 -0.000002 6 1 0 -3.081646 1.385071 0.000031 7 1 0 -3.081855 -0.156647 -0.890142 8 1 0 -3.081857 -0.156705 0.890104 9 6 0 -0.287396 1.213384 -1.483063 10 1 0 0.805857 1.217918 -1.490638 11 1 0 -0.647663 0.703817 -2.380746 12 1 0 -0.647870 2.245512 -1.490571 13 6 0 -0.287421 -1.355450 0.000002 14 1 0 -0.647761 -1.878032 0.890141 15 1 0 -0.647793 -1.878044 -0.890117 16 1 0 0.805838 -1.364291 -0.000018 17 15 0 -0.892762 0.357065 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093288 0.000000 3 H 1.093292 1.780245 0.000000 4 H 1.093292 1.780256 1.780235 0.000000 5 C 2.966048 3.913839 3.168120 3.168168 0.000000 6 H 3.168072 4.166873 2.980916 3.472072 1.093293 7 H 3.913832 4.761495 4.166891 4.166994 1.093292 8 H 3.168240 4.167037 3.472227 2.981148 1.093292 9 C 2.966126 3.168385 3.168152 3.913882 2.966048 10 H 3.168300 2.981370 3.472177 4.167130 3.913839 11 H 3.913882 4.167156 4.166938 4.761492 3.168253 12 H 3.168237 3.472427 2.981049 4.166964 3.168034 13 C 2.966207 3.168428 3.913906 3.168415 2.966129 14 H 3.168324 3.472410 4.167070 2.981342 3.168266 15 H 3.913925 4.167198 4.761450 4.167147 3.168246 16 H 3.168456 2.981497 4.167193 3.472560 3.913906 17 P 1.816377 2.418340 2.418265 2.418318 1.816391 6 7 8 9 10 6 H 0.000000 7 H 1.780254 0.000000 8 H 1.780254 1.780246 0.000000 9 C 3.168104 3.168208 3.913832 0.000000 10 H 4.166859 4.167053 4.761495 1.093288 0.000000 11 H 3.472244 2.981206 4.167044 1.093292 1.780256 12 H 2.980859 3.472055 4.166840 1.093292 1.780245 13 C 3.913841 3.168336 3.168303 2.966207 3.168514 14 H 4.167005 3.472375 2.981239 3.913925 4.167255 15 H 4.167005 2.981253 3.472299 3.168343 3.472565 16 H 4.761463 4.167120 4.167104 3.168436 2.981568 17 P 2.418266 2.418343 2.418343 1.816377 2.418341 11 12 13 14 15 11 H 0.000000 12 H 1.780235 0.000000 13 C 3.168330 3.913906 0.000000 14 H 4.167091 4.761450 1.093291 0.000000 15 H 2.981272 4.167045 1.093291 1.780258 0.000000 16 H 3.472406 4.167217 1.093295 1.780242 1.780243 17 P 2.418318 2.418265 1.816355 2.418271 2.418271 16 17 16 H 0.000000 17 P 2.418328 0.000000 Symmetry turned off by external request. Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 3.3091616 3.3090404 3.3089237 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.34284 -10.37612 -10.37611 -10.37611 -10.37611 Alpha occ. eigenvalues -- -6.80826 -4.96981 -4.96981 -4.96981 -0.99275 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89085 -0.73300 -0.63376 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60227 -0.60227 -0.57877 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53929 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11005 -0.11004 -0.11002 -0.10153 -0.05098 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03825 -0.03824 -0.03823 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19722 0.19722 0.19723 0.24761 Alpha virt. eigenvalues -- 0.24761 0.29674 0.43578 0.43579 0.43581 Alpha virt. eigenvalues -- 0.46738 0.46738 0.46738 0.47404 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57687 0.57690 0.57693 0.68546 Alpha virt. eigenvalues -- 0.68547 0.68548 0.69737 0.69737 0.69737 Alpha virt. eigenvalues -- 0.71107 0.71620 0.71621 0.71622 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81615 0.81616 0.81616 1.09566 Alpha virt. eigenvalues -- 1.09570 1.09574 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23841 1.30724 1.30724 1.50571 1.50577 Alpha virt. eigenvalues -- 1.50585 1.75112 1.85231 1.85231 1.85232 Alpha virt. eigenvalues -- 1.85329 1.87434 1.87434 1.88006 1.88007 Alpha virt. eigenvalues -- 1.88008 1.93273 1.93273 1.93273 1.96539 Alpha virt. eigenvalues -- 1.96539 1.96539 2.14681 2.14682 2.14683 Alpha virt. eigenvalues -- 2.19108 2.19109 2.19109 2.19409 2.19410 Alpha virt. eigenvalues -- 2.41966 2.47509 2.47510 2.47510 2.61136 Alpha virt. eigenvalues -- 2.61136 2.65366 2.65367 2.65368 2.67388 Alpha virt. eigenvalues -- 2.67388 2.67389 2.95829 3.00655 3.00656 Alpha virt. eigenvalues -- 3.00656 3.22460 3.22460 3.22460 3.24335 Alpha virt. eigenvalues -- 3.24335 3.25158 3.25158 3.25159 3.34973 Alpha virt. eigenvalues -- 4.26250 4.27343 4.27344 4.27344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135742 0.377518 0.377511 0.377514 -0.032272 -0.001796 2 H 0.377518 0.484052 -0.016360 -0.016359 0.001668 0.000006 3 H 0.377511 -0.016360 0.484061 -0.016362 -0.001796 0.000785 4 H 0.377514 -0.016359 -0.016362 0.484054 -0.001795 -0.000137 5 C -0.032272 0.001668 -0.001796 -0.001795 5.135750 0.377512 6 H -0.001796 0.000006 0.000785 -0.000137 0.377512 0.484064 7 H 0.001668 -0.000029 0.000006 0.000006 0.377515 -0.016360 8 H -0.001795 0.000006 -0.000137 0.000785 0.377515 -0.016360 9 C -0.032267 -0.001794 -0.001796 0.001668 -0.032272 -0.001796 10 H -0.001794 0.000785 -0.000137 0.000006 0.001668 0.000006 11 H 0.001668 0.000006 0.000006 -0.000029 -0.001795 -0.000137 12 H -0.001796 -0.000137 0.000785 0.000006 -0.001796 0.000786 13 C -0.032263 -0.001794 0.001668 -0.001795 -0.032268 0.001668 14 H -0.001795 -0.000137 0.000006 0.000785 -0.001795 0.000006 15 H 0.001668 0.000006 -0.000029 0.000006 -0.001795 0.000006 16 H -0.001794 0.000785 0.000006 -0.000137 0.001668 -0.000029 17 P 0.345291 -0.021438 -0.021431 -0.021434 0.345296 -0.021434 7 8 9 10 11 12 1 C 0.001668 -0.001795 -0.032267 -0.001794 0.001668 -0.001796 2 H -0.000029 0.000006 -0.001794 0.000785 0.000006 -0.000137 3 H 0.000006 -0.000137 -0.001796 -0.000137 0.000006 0.000785 4 H 0.000006 0.000785 0.001668 0.000006 -0.000029 0.000006 5 C 0.377515 0.377515 -0.032272 0.001668 -0.001795 -0.001796 6 H -0.016360 -0.016360 -0.001796 0.000006 -0.000137 0.000786 7 H 0.484057 -0.016360 -0.001795 0.000006 0.000785 -0.000137 8 H -0.016360 0.484057 0.001668 -0.000029 0.000006 0.000006 9 C -0.001795 0.001668 5.135742 0.377518 0.377514 0.377511 10 H 0.000006 -0.000029 0.377518 0.484052 -0.016359 -0.016360 11 H 0.000785 0.000006 0.377514 -0.016359 0.484054 -0.016362 12 H -0.000137 0.000006 0.377511 -0.016360 -0.016362 0.484061 13 C -0.001795 -0.001795 -0.032263 -0.001794 -0.001795 0.001668 14 H -0.000137 0.000785 0.001668 0.000006 0.000006 -0.000029 15 H 0.000785 -0.000137 -0.001795 -0.000137 0.000785 0.000006 16 H 0.000006 0.000006 -0.001794 0.000785 -0.000137 0.000006 17 P -0.021435 -0.021435 0.345291 -0.021438 -0.021434 -0.021431 13 14 15 16 17 1 C -0.032263 -0.001795 0.001668 -0.001794 0.345291 2 H -0.001794 -0.000137 0.000006 0.000785 -0.021438 3 H 0.001668 0.000006 -0.000029 0.000006 -0.021431 4 H -0.001795 0.000785 0.000006 -0.000137 -0.021434 5 C -0.032268 -0.001795 -0.001795 0.001668 0.345296 6 H 0.001668 0.000006 0.000006 -0.000029 -0.021434 7 H -0.001795 -0.000137 0.000785 0.000006 -0.021435 8 H -0.001795 0.000785 -0.000137 0.000006 -0.021435 9 C -0.032263 0.001668 -0.001795 -0.001794 0.345291 10 H -0.001794 0.000006 -0.000137 0.000785 -0.021438 11 H -0.001795 0.000006 0.000785 -0.000137 -0.021434 12 H 0.001668 -0.000029 0.000006 0.000006 -0.021431 13 C 5.135733 0.377514 0.377514 0.377515 0.345288 14 H 0.377514 0.484051 -0.016359 -0.016361 -0.021433 15 H 0.377514 -0.016359 0.484051 -0.016361 -0.021433 16 H 0.377515 -0.016361 -0.016361 0.484051 -0.021436 17 P 0.345288 -0.021433 -0.021433 -0.021436 13.150633 Mulliken atomic charges: 1 1 C -0.511010 2 H 0.193219 3 H 0.193216 4 H 0.193219 5 C -0.511008 6 H 0.193212 7 H 0.193216 8 H 0.193216 9 C -0.511010 10 H 0.193219 11 H 0.193219 12 H 0.193216 13 C -0.511007 14 H 0.193222 15 H 0.193222 16 H 0.193224 17 P 0.725412 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068645 5 C 0.068637 9 C 0.068645 13 C 0.068661 17 P 0.725412 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 768.2078 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2882 Y= 1.7152 Z= 0.0000 Tot= 4.6185 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.4362 YY= -30.6509 ZZ= -31.2639 XY= -1.5315 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3475 YY= -0.8673 ZZ= -1.4802 XY= -1.5315 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 78.0343 YYY= -34.8970 ZZZ= 0.0000 XYY= 28.5119 XXY= -9.7977 XXZ= 0.0001 XZZ= 29.0585 YZZ= -9.5446 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -369.3734 YYYY= -261.1948 ZZZZ= -235.0193 XXXY= 27.8713 XXXZ= 0.0000 YYYX= 26.8085 YYYZ= -0.0003 ZZZX= -0.0005 ZZZY= 0.0004 XXYY= -112.7491 XXZZ= -109.2470 YYZZ= -81.1735 XXYZ= -0.0003 YYXZ= 0.0002 ZZXY= 14.5085 N-N= 2.626812430046D+02 E-N=-1.693579632239D+03 KE= 4.978543037181D+02 1\1\GINC-CX1-15-36-1\FOpt\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\25 -Jan-2013\0\\# opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int (grid=ultrafine)\\PCH34 Optimisation\\1,1\C,-0.2873990016,1.2133853188 ,1.4830630651\H,0.8058530106,1.2177608355,1.4907317526\H,-0.6477244193 ,2.2455669173,1.4904781141\H,-0.6478178815,0.7039248757,2.3807462582\C ,-2.7091525132,0.3571907657,-0.0000021472\H,-3.0816463276,1.3850713089 ,0.0000310858\H,-3.0818554046,-0.156647021,-0.8901424045\H,-3.08185690 8,-0.1567053587,0.8901037616\C,-0.287395503,1.2133835507,-1.4830627164 \H,0.8058565434,1.2179175536,-1.4906380289\H,-0.647663243,0.703816608, -2.3807461157\H,-0.647870226,2.2455123137,-1.4905707211\C,-0.287420769 2,-1.3554501039,0.0000017927\H,-0.6477608689,-1.8780315378,0.890141233 \H,-0.6477932822,-1.8780444885,-0.8901168883\H,0.8058383244,-1.3642911 282,-0.0000179187\P,-0.8927616603,0.35706512,-0.0000000324\\Version=EM 64L-G09RevC.01\HF=-500.8270117\RMSD=4.927e-09\RMSF=7.896e-07\Dipole=0. 000076,-0.0000494,0.\Quadrupole=1.7453209,-0.6447947,-1.1005261,-1.138 646,0.,-0.0000003\PG=C01 [X(C4H12P1)]\\@ THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 18 minutes 38.4 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 25 14:57:25 2013.