Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/70315/Gau-2132.inp -scrdir=/home/scan-user-1/run/70315/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 2133. 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.3702294.cx1b/rwf ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=grid=ul trafine ---------------------------------------------------------------------- 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 and frequency -------------------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.2874 1.21339 1.48306 H 0.80585 1.21776 1.49073 H -0.64772 2.24557 1.49048 H -0.64782 0.70393 2.38075 C -2.70915 0.35719 0. H -3.08165 1.38507 0.00003 H -3.08186 -0.15665 -0.89014 H -3.08186 -0.15671 0.8901 C -0.2874 1.21338 -1.48306 H 0.80586 1.21792 -1.49064 H -0.64766 0.70382 -2.38075 H -0.64787 2.24551 -1.49057 C -0.28742 -1.35545 0. H -0.64776 -1.87803 0.89014 H -0.64779 -1.87804 -0.89012 H 0.80584 -1.36429 -0.00002 P -0.89276 0.35707 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 estimate D2E/DX2 ! ! R2 R(1,3) 1.0933 estimate D2E/DX2 ! ! R3 R(1,4) 1.0933 estimate D2E/DX2 ! ! R4 R(1,17) 1.8164 estimate D2E/DX2 ! ! R5 R(5,6) 1.0933 estimate D2E/DX2 ! ! R6 R(5,7) 1.0933 estimate D2E/DX2 ! ! R7 R(5,8) 1.0933 estimate D2E/DX2 ! ! R8 R(5,17) 1.8164 estimate D2E/DX2 ! ! R9 R(9,10) 1.0933 estimate D2E/DX2 ! ! R10 R(9,11) 1.0933 estimate D2E/DX2 ! ! R11 R(9,12) 1.0933 estimate D2E/DX2 ! ! R12 R(9,17) 1.8164 estimate D2E/DX2 ! ! R13 R(13,14) 1.0933 estimate D2E/DX2 ! ! R14 R(13,15) 1.0933 estimate D2E/DX2 ! ! R15 R(13,16) 1.0933 estimate D2E/DX2 ! ! R16 R(13,17) 1.8164 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.0105 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.0116 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.9307 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.0093 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.9249 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.9288 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.011 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.011 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.924 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.0104 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.9297 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.9297 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.0115 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.0105 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.9307 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.0094 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.9288 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.9249 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.0116 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.0099 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.9269 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.0098 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.9268 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.9308 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4661 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4709 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4764 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4661 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4715 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4764 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -179.9988 estimate D2E/DX2 ! ! D2 D(2,1,17,9) -60.0085 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 60.0008 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -59.9992 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 59.9911 estimate D2E/DX2 ! ! D6 D(3,1,17,13) -179.9996 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 59.9977 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 179.9881 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -60.0026 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9948 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -59.9986 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 179.9981 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9938 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 60.0005 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0029 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0042 estimate D2E/DX2 ! ! D17 D(8,5,17,9) -179.9976 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 59.9991 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9983 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9886 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.011 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -179.9984 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.008 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9924 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0013 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.9891 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9894 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 59.996 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.001 estimate D2E/DX2 ! ! D30 D(14,13,17,9) -179.998 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 179.9958 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 59.9987 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -59.9983 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.0042 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 179.9988 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 60.0018 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 -0.287399 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 1.093293 1.780245 0.000000 4 H 1.093291 1.780256 1.780235 0.000000 5 C 2.966048 3.913839 3.168120 3.168168 0.000000 6 H 3.168071 4.166873 2.980916 3.472072 1.093292 7 H 3.913831 4.761495 4.166891 4.166993 1.093291 8 H 3.168240 4.167037 3.472227 2.981148 1.093291 9 C 2.966126 3.168386 3.168152 3.913882 2.966048 10 H 3.168300 2.981370 3.472177 4.167130 3.913840 11 H 3.913882 4.167156 4.166938 4.761492 3.168254 12 H 3.168237 3.472427 2.981049 4.166964 3.168034 13 C 2.966207 3.168428 3.913906 3.168415 2.966130 14 H 3.168324 3.472411 4.167070 2.981343 3.168267 15 H 3.913924 4.167198 4.761449 4.167146 3.168246 16 H 3.168455 2.981498 4.167193 3.472560 3.913906 17 P 1.816377 2.418341 2.418266 2.418318 1.816391 6 7 8 9 10 6 H 0.000000 7 H 1.780253 0.000000 8 H 1.780254 1.780246 0.000000 9 C 3.168103 3.168208 3.913832 0.000000 10 H 4.166859 4.167053 4.761496 1.093289 0.000000 11 H 3.472244 2.981206 4.167044 1.093291 1.780256 12 H 2.980859 3.472055 4.166840 1.093291 1.780245 13 C 3.913841 3.168335 3.168303 2.966208 3.168515 14 H 4.167005 3.472375 2.981240 3.913926 4.167256 15 H 4.167004 2.981252 3.472299 3.168343 3.472565 16 H 4.761462 4.167119 4.167104 3.168437 2.981569 17 P 2.418266 2.418343 2.418343 1.816377 2.418342 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 4.167044 1.093291 1.780258 0.000000 16 H 3.472406 4.167216 1.093295 1.780242 1.780242 17 P 2.418318 2.418265 1.816355 2.418271 2.418270 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): 3.3091613 3.3090403 3.3089236 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 262.6812429103 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. 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= 14839 IAlg= 4 N= 139 NDim= 139 NE2= 11914770 trying DSYEV. SCF Done: E(RB3LYP) = -500.827011718 A.U. after 10 cycles Convg = 0.3000D-08 -V/T = 2.0060 ********************************************************************** 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 1.85232 1.85232 Alpha virt. eigenvalues -- 1.85329 1.87434 1.87434 1.88007 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 5.135749 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 0.377517 0.377515 0.377511 10 H 0.000006 -0.000029 0.377517 0.484052 -0.016359 -0.016360 11 H 0.000785 0.000006 0.377515 -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 -0.511008 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): = 768.2079 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= 29.0586 YZZ= -9.5446 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -369.3736 YYYY= -261.1947 ZZZZ= -235.0193 XXXY= 27.8713 XXXZ= 0.0000 YYYX= 26.8085 YYYZ= -0.0002 ZZZX= -0.0005 ZZZY= 0.0004 XXYY= -112.7492 XXZZ= -109.2471 YYZZ= -81.1735 XXYZ= -0.0003 YYXZ= 0.0003 ZZXY= 14.5085 N-N= 2.626812429103D+02 E-N=-1.693579632825D+03 KE= 4.978543062362D+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 0.000000973 -0.000000311 -0.000000081 2 1 0.000000560 0.000000380 -0.000000732 3 1 -0.000000380 -0.000000509 0.000000671 4 1 0.000001100 -0.000001059 0.000000303 5 6 -0.000000278 0.000001886 0.000000042 6 1 0.000000259 0.000001620 -0.000000046 7 1 -0.000000434 0.000000767 -0.000000306 8 1 -0.000000340 0.000000914 0.000000192 9 6 0.000002087 -0.000001287 0.000000385 10 1 -0.000000052 0.000000114 0.000000525 11 1 0.000000723 -0.000000886 -0.000000420 12 1 -0.000000321 0.000000311 -0.000000477 13 6 -0.000002498 0.000000371 -0.000000059 14 1 -0.000001132 -0.000000205 0.000000222 15 1 -0.000001138 -0.000000259 -0.000000202 16 1 -0.000000531 -0.000000839 0.000000046 17 15 0.000001401 -0.000001008 -0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002498 RMS 0.000000828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000992 RMS 0.000000428 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00947 0.00948 0.00948 0.00948 0.05320 Eigenvalues --- 0.05321 0.05322 0.06102 0.06102 0.06102 Eigenvalues --- 0.06102 0.06103 0.06103 0.06103 0.06103 Eigenvalues --- 0.14692 0.14692 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.24867 Eigenvalues --- 0.24868 0.24868 0.24869 0.34435 0.34435 Eigenvalues --- 0.34435 0.34435 0.34435 0.34435 0.34435 Eigenvalues --- 0.34435 0.34435 0.34435 0.34435 0.34435 RFO step: Lambda= 0.00000000D+00 EMin= 9.47430673D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004203 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 (Linear) (Quad) (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 3.43246 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 2.06602 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 3.43246 0.00000 0.00000 0.00000 0.00000 3.43246 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 0.00000 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 0.00010 0.00010 -3.14148 D2 -1.04735 0.00000 0.00000 0.00009 0.00009 -1.04725 D3 1.04721 0.00000 0.00000 0.00010 0.00010 1.04731 D4 -1.04718 0.00000 0.00000 0.00010 0.00010 -1.04709 D5 1.04704 0.00000 0.00000 0.00009 0.00009 1.04714 D6 -3.14159 0.00000 0.00000 0.00010 0.00010 -3.14149 D7 1.04716 0.00000 0.00000 0.00009 0.00009 1.04725 D8 3.14138 0.00000 0.00000 0.00009 0.00009 3.14148 D9 -1.04724 0.00000 0.00000 0.00010 0.00010 -1.04715 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 3.14149 D14 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D15 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04724 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 -0.00007 -0.00007 1.04710 D20 3.14139 0.00000 0.00000 -0.00007 -0.00007 3.14132 D21 -1.04739 0.00000 0.00000 -0.00007 -0.00007 -1.04746 D22 -3.14156 0.00000 0.00000 -0.00007 -0.00007 3.14155 D23 -1.04734 0.00000 0.00000 -0.00007 -0.00007 -1.04741 D24 1.04706 0.00000 0.00000 -0.00007 -0.00007 1.04699 D25 -1.04722 0.00000 0.00000 -0.00007 -0.00007 -1.04729 D26 1.04701 0.00000 0.00000 -0.00007 -0.00007 1.04694 D27 3.14141 0.00000 0.00000 -0.00007 -0.00007 3.14134 D28 1.04713 0.00000 0.00000 0.00000 0.00000 1.04713 D29 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04721 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 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 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 0.000151 0.000060 NO RMS Displacement 0.000042 0.000040 NO Predicted change in Energy=-5.982949D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287393 1.213381 1.483064 2 1 0 0.805859 1.217834 1.490685 3 1 0 -0.647791 2.245537 1.490525 4 1 0 -0.647738 0.703868 2.380747 5 6 0 -2.709152 0.357204 -0.000003 6 1 0 -3.081638 1.385088 0.000026 7 1 0 -3.081858 -0.156634 -0.890142 8 1 0 -3.081861 -0.156686 0.890104 9 6 0 -0.287388 1.213379 -1.483063 10 1 0 0.805865 1.217967 -1.490603 11 1 0 -0.647601 0.703773 -2.380747 12 1 0 -0.647914 2.245489 -1.490606 13 6 0 -0.287434 -1.355455 0.000003 14 1 0 -0.647780 -1.878033 0.890142 15 1 0 -0.647810 -1.878046 -0.890117 16 1 0 0.805825 -1.364306 -0.000016 17 15 0 -0.892760 0.357064 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093288 0.000000 3 H 1.093293 1.780245 0.000000 4 H 1.093292 1.780257 1.780235 0.000000 5 C 2.966049 3.913840 3.168073 3.168213 0.000000 6 H 3.168073 4.166854 2.980867 3.472140 1.093293 7 H 3.913832 4.761497 4.166856 4.167028 1.093292 8 H 3.168239 4.167058 3.472158 2.981195 1.093292 9 C 2.966126 3.168342 3.168197 3.913883 2.966049 10 H 3.168268 2.981288 3.472195 4.167086 3.913840 11 H 3.913883 4.167108 4.166987 4.761493 3.168287 12 H 3.168270 3.472410 2.981131 4.167009 3.167999 13 C 2.966207 3.168476 3.913906 3.168370 2.966129 14 H 3.168324 3.472480 4.167048 2.981294 3.168265 15 H 3.913925 4.167235 4.761449 4.167113 3.168245 16 H 3.168457 2.981549 4.167215 3.472495 3.913906 17 P 1.816377 2.418341 2.418265 2.418318 1.816393 6 7 8 9 10 6 H 0.000000 7 H 1.780255 0.000000 8 H 1.780255 1.780247 0.000000 9 C 3.168102 3.168210 3.913832 0.000000 10 H 4.166843 4.167070 4.761497 1.093288 0.000000 11 H 3.472291 2.981243 4.167071 1.093292 1.780257 12 H 2.980819 3.472008 4.166813 1.093293 1.780246 13 C 3.913840 3.168333 3.168304 2.966208 3.168550 14 H 4.167005 3.472372 2.981239 3.913925 4.167283 15 H 4.167003 2.981250 3.472300 3.168343 3.472615 16 H 4.761463 4.167119 4.167105 3.168438 2.981607 17 P 2.418268 2.418345 2.418345 1.816377 2.418342 11 12 13 14 15 11 H 0.000000 12 H 1.780236 0.000000 13 C 3.168297 3.913905 0.000000 14 H 4.167065 4.761449 1.093291 0.000000 15 H 2.981236 4.167029 1.093291 1.780259 0.000000 16 H 3.472359 4.167234 1.093295 1.780243 1.780243 17 P 2.418318 2.418265 1.816353 2.418269 2.418269 16 17 16 H 0.000000 17 P 2.418327 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): 3.3091607 3.3090403 3.3089231 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 262.6812168651 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= 209 IAlg= 4 N= 139 NDim= 139 NE2= 11914770 trying DSYEV. SCF Done: E(RB3LYP) = -500.827011719 A.U. after 3 cycles Convg = 0.8298D-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 0.000000864 -0.000000508 0.000000076 2 1 0.000000380 0.000000193 -0.000000574 3 1 -0.000000090 -0.000000467 0.000000554 4 1 0.000001062 -0.000000756 -0.000000017 5 6 -0.000000234 0.000001931 -0.000000085 6 1 0.000000575 0.000000967 -0.000000039 7 1 -0.000000230 0.000000981 0.000000053 8 1 -0.000000233 0.000001041 -0.000000011 9 6 0.000001072 -0.000000677 0.000000010 10 1 0.000000368 -0.000000049 0.000000413 11 1 0.000000773 -0.000000540 0.000000016 12 1 0.000000162 -0.000000359 -0.000000426 13 6 -0.000001929 -0.000000358 0.000000036 14 1 -0.000001024 -0.000000129 0.000000016 15 1 -0.000001014 -0.000000114 -0.000000004 16 1 -0.000000742 -0.000000925 0.000000024 17 15 0.000000241 -0.000000230 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001931 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000784 RMS 0.000000305 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.09D-09 DEPred=-5.98D-10 R= 1.82D+00 Trust test= 1.82D+00 RLast= 3.53D-04 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00176 0.00947 0.00948 0.00948 0.05320 Eigenvalues --- 0.05322 0.05326 0.06102 0.06102 0.06102 Eigenvalues --- 0.06102 0.06103 0.06103 0.06103 0.06104 Eigenvalues --- 0.14691 0.14693 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16028 0.24868 Eigenvalues --- 0.24868 0.24868 0.25174 0.34434 0.34435 Eigenvalues --- 0.34435 0.34435 0.34435 0.34435 0.34435 Eigenvalues --- 0.34435 0.34435 0.34435 0.34435 0.35264 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.49769212D-10. DidBck=F Rises=F RFO-DIIS coefs: 5.18862 -4.18862 Iteration 1 RMS(Cart)= 0.00018540 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 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 3.43246 0.00000 0.00000 0.00000 0.00000 3.43246 R5 2.06603 0.00000 0.00001 -0.00001 0.00000 2.06602 R6 2.06602 0.00000 0.00001 -0.00001 0.00000 2.06602 R7 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R8 3.43248 0.00000 0.00001 -0.00001 0.00000 3.43249 R9 2.06601 0.00000 -0.00001 0.00000 0.00000 2.06601 R10 2.06602 0.00000 0.00001 -0.00001 0.00000 2.06602 R11 2.06602 0.00000 0.00001 -0.00001 0.00000 2.06602 R12 3.43246 0.00000 0.00000 0.00000 0.00000 3.43246 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 -0.00001 0.00001 0.00000 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 1.91853 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 1.91866 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 -0.00001 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 1.91858 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 0.00001 1.91866 A25 1.91054 0.00000 -0.00001 0.00000 0.00000 1.91054 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91072 0.00000 0.00001 0.00000 0.00000 1.91073 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 1.91073 D1 -3.14148 0.00000 0.00040 0.00002 0.00042 -3.14105 D2 -1.04725 0.00000 0.00039 0.00002 0.00042 -1.04684 D3 1.04731 0.00000 0.00040 0.00002 0.00042 1.04773 D4 -1.04709 0.00000 0.00040 0.00002 0.00042 -1.04667 D5 1.04714 0.00000 0.00039 0.00002 0.00042 1.04755 D6 -3.14149 0.00000 0.00040 0.00002 0.00042 -3.14106 D7 1.04725 0.00000 0.00040 0.00002 0.00042 1.04767 D8 3.14148 0.00000 0.00039 0.00003 0.00041 -3.14129 D9 -1.04715 0.00000 0.00040 0.00002 0.00042 -1.04673 D10 1.04711 0.00000 0.00001 0.00000 0.00001 1.04712 D11 -1.04717 0.00000 0.00001 0.00000 0.00002 -1.04715 D12 3.14156 0.00000 0.00001 0.00000 0.00001 3.14158 D13 3.14149 0.00000 0.00001 0.00000 0.00001 3.14150 D14 1.04721 0.00000 0.00001 0.00000 0.00002 1.04723 D15 -1.04724 0.00000 0.00001 0.00000 0.00001 -1.04723 D16 -1.04727 0.00000 0.00001 0.00000 0.00001 -1.04726 D17 -3.14155 0.00000 0.00001 0.00000 0.00002 -3.14153 D18 1.04718 0.00000 0.00001 0.00000 0.00001 1.04720 D19 1.04710 0.00000 -0.00029 -0.00001 -0.00030 1.04680 D20 3.14132 0.00000 -0.00029 -0.00001 -0.00031 3.14102 D21 -1.04746 0.00000 -0.00030 -0.00001 -0.00031 -1.04777 D22 3.14155 0.00000 -0.00028 -0.00002 -0.00030 3.14126 D23 -1.04741 0.00000 -0.00029 -0.00001 -0.00030 -1.04771 D24 1.04699 0.00000 -0.00029 -0.00001 -0.00030 1.04669 D25 -1.04729 0.00000 -0.00029 -0.00001 -0.00030 -1.04759 D26 1.04694 0.00000 -0.00029 -0.00001 -0.00031 1.04663 D27 3.14134 0.00000 -0.00030 -0.00001 -0.00031 3.14103 D28 1.04713 0.00000 0.00000 0.00000 0.00000 1.04713 D29 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D30 -3.14156 0.00000 0.00001 0.00000 0.00001 -3.14155 D31 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D32 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D33 -1.04717 0.00000 0.00000 0.00000 0.00000 -1.04716 D34 -1.04727 0.00000 0.00000 0.00000 0.00000 -1.04727 D35 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D36 1.04723 0.00000 0.00001 0.00000 0.00001 1.04724 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000671 0.000060 NO RMS Displacement 0.000185 0.000040 NO Predicted change in Energy=-2.126925D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287368 1.213364 1.483064 2 1 0 0.805884 1.218158 1.490476 3 1 0 -0.648089 2.245406 1.490735 4 1 0 -0.647383 0.703617 2.380747 5 6 0 -2.709150 0.357265 -0.000009 6 1 0 -3.081596 1.385163 0.000004 7 1 0 -3.081871 -0.156574 -0.890141 8 1 0 -3.081879 -0.156599 0.890105 9 6 0 -0.287354 1.213357 -1.483062 10 1 0 0.805898 1.218184 -1.490447 11 1 0 -0.647331 0.703585 -2.380746 12 1 0 -0.648105 2.245389 -1.490760 13 6 0 -0.287492 -1.355477 0.000007 14 1 0 -0.647864 -1.878042 0.890144 15 1 0 -0.647883 -1.878056 -0.890114 16 1 0 0.805767 -1.364375 -0.000004 17 15 0 -0.892755 0.357062 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093288 0.000000 3 H 1.093293 1.780246 0.000000 4 H 1.093292 1.780258 1.780235 0.000000 5 C 2.966047 3.913840 3.167865 3.168412 0.000000 6 H 3.168073 4.166761 2.980647 3.472439 1.093293 7 H 3.913832 4.761498 4.166698 4.167177 1.093292 8 H 3.168232 4.167146 3.471847 2.981402 1.093292 9 C 2.966126 3.168142 3.168395 3.913883 2.966047 10 H 3.168126 2.980923 3.472277 4.166887 3.913840 11 H 3.913883 4.166891 4.167203 4.761493 3.168430 12 H 3.168412 3.472328 2.981496 4.167209 3.167848 13 C 2.966211 3.168685 3.913906 3.168172 2.966127 14 H 3.168328 3.472784 4.166957 2.981083 3.168259 15 H 3.913927 4.167396 4.761448 4.166961 3.168244 16 H 3.168466 2.981779 4.167316 3.472205 3.913909 17 P 1.816378 2.418343 2.418264 2.418318 1.816394 6 7 8 9 10 6 H 0.000000 7 H 1.780255 0.000000 8 H 1.780255 1.780246 0.000000 9 C 3.168090 3.168217 3.913832 0.000000 10 H 4.166765 4.167143 4.761499 1.093288 0.000000 11 H 3.472487 2.981403 4.167183 1.093292 1.780258 12 H 2.980645 3.471799 4.166692 1.093293 1.780246 13 C 3.913837 3.168326 3.168309 2.966210 3.168704 14 H 4.167002 3.472357 2.981241 3.913927 4.167403 15 H 4.166997 2.981242 3.472310 3.168344 3.472834 16 H 4.761465 4.167117 4.167111 3.168450 2.981782 17 P 2.418267 2.418347 2.418346 1.816377 2.418343 11 12 13 14 15 11 H 0.000000 12 H 1.780234 0.000000 13 C 3.168155 3.913906 0.000000 14 H 4.166956 4.761448 1.093291 0.000000 15 H 2.981082 4.166962 1.093291 1.780258 0.000000 16 H 3.472158 4.167312 1.093296 1.780242 1.780242 17 P 2.418318 2.418264 1.816351 2.418267 2.418267 16 17 16 H 0.000000 17 P 2.418330 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): 3.3091641 3.3090394 3.3089191 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 262.6811996463 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. SCF Done: E(RB3LYP) = -500.827011721 A.U. after 4 cycles Convg = 0.6188D-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 0.000000321 -0.000000585 -0.000000137 2 1 0.000000371 -0.000000713 -0.000000053 3 1 0.000000918 0.000000002 0.000000086 4 1 0.000000260 -0.000000131 0.000000006 5 6 0.000000604 0.000000718 -0.000000058 6 1 0.000000440 0.000001161 -0.000000016 7 1 -0.000000329 0.000000950 -0.000000022 8 1 -0.000000342 0.000001010 0.000000064 9 6 0.000000021 -0.000000221 -0.000000044 10 1 0.000000485 -0.000000878 0.000000065 11 1 0.000000280 -0.000000155 -0.000000003 12 1 0.000001018 -0.000000121 0.000000001 13 6 -0.000000331 -0.000001009 0.000000129 14 1 -0.000001110 0.000000053 -0.000000061 15 1 -0.000001032 0.000000028 -0.000000041 16 1 -0.000000996 -0.000000671 -0.000000020 17 15 -0.000000577 0.000000561 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001161 RMS 0.000000531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000372 RMS 0.000000097 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.19D-09 DEPred=-2.13D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.56D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00171 0.00947 0.00948 0.00948 0.05321 Eigenvalues --- 0.05322 0.05329 0.06102 0.06102 0.06102 Eigenvalues --- 0.06103 0.06103 0.06103 0.06103 0.06106 Eigenvalues --- 0.14692 0.14693 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16028 0.24868 Eigenvalues --- 0.24868 0.24868 0.25200 0.34435 0.34435 Eigenvalues --- 0.34435 0.34435 0.34435 0.34435 0.34435 Eigenvalues --- 0.34435 0.34435 0.34435 0.34438 0.35266 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.01935133D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.05872 -0.20233 0.14361 Iteration 1 RMS(Cart)= 0.00000566 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 3.43246 0.00000 0.00000 0.00000 0.00000 3.43246 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 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 3.43249 0.00000 0.00000 0.00000 0.00000 3.43249 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 3.43246 0.00000 0.00000 0.00000 0.00000 3.43246 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 0.00000 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 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 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 1.91866 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 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 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 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 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 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 D1 -3.14105 0.00000 0.00001 0.00000 0.00001 -3.14104 D2 -1.04684 0.00000 0.00001 0.00000 0.00001 -1.04682 D3 1.04773 0.00000 0.00001 0.00000 0.00001 1.04774 D4 -1.04667 0.00000 0.00001 0.00000 0.00001 -1.04665 D5 1.04755 0.00000 0.00001 0.00000 0.00001 1.04757 D6 -3.14106 0.00000 0.00001 0.00000 0.00001 -3.14105 D7 1.04767 0.00000 0.00001 0.00000 0.00001 1.04769 D8 -3.14129 0.00000 0.00001 0.00000 0.00002 -3.14128 D9 -1.04673 0.00000 0.00001 0.00000 0.00001 -1.04671 D10 1.04712 0.00000 0.00000 0.00000 0.00000 1.04712 D11 -1.04715 0.00000 0.00000 0.00000 0.00000 -1.04715 D12 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D13 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D14 1.04723 0.00000 0.00000 0.00000 0.00000 1.04723 D15 -1.04723 0.00000 0.00000 0.00000 0.00000 -1.04723 D16 -1.04726 0.00000 0.00000 0.00000 0.00000 -1.04726 D17 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04680 0.00000 -0.00001 0.00000 -0.00001 1.04679 D20 3.14102 0.00000 -0.00001 0.00000 -0.00001 3.14101 D21 -1.04777 0.00000 -0.00001 0.00000 -0.00001 -1.04777 D22 3.14126 0.00000 -0.00001 0.00000 -0.00001 3.14125 D23 -1.04771 0.00000 -0.00001 0.00000 -0.00001 -1.04771 D24 1.04669 0.00000 -0.00001 0.00000 -0.00001 1.04668 D25 -1.04759 0.00000 -0.00001 0.00000 -0.00001 -1.04760 D26 1.04663 0.00000 -0.00001 0.00000 0.00000 1.04662 D27 3.14103 0.00000 -0.00001 0.00000 0.00000 3.14102 D28 1.04713 0.00000 0.00000 0.00000 0.00000 1.04713 D29 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D30 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D31 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D32 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D33 -1.04716 0.00000 0.00000 0.00000 0.00000 -1.04716 D34 -1.04727 0.00000 0.00000 0.00000 0.00000 -1.04727 D35 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D36 1.04724 0.00000 0.00000 0.00000 0.00000 1.04724 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000024 0.000060 YES RMS Displacement 0.000006 0.000040 YES Predicted change in Energy=-4.695276D-12 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) 109.0106 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0117 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9308 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0092 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9247 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9288 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0111 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0111 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9238 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0103 -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) 109.0117 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0105 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9309 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0092 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9288 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9247 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0115 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0097 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9268 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0097 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9268 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9313 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4658 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4709 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4767 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4659 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4714 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4767 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -179.9692 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -59.9792 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 60.0306 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -59.9695 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 60.0204 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -179.9697 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 60.0272 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -179.9828 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -59.973 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9956 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -59.9975 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 179.999 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9946 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 60.0016 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0019 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0035 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) -179.9965 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.0 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9772 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 179.9671 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0327 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 179.9809 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0292 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.971 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0225 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 59.9674 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9676 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 59.9961 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0008 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -179.9976 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 179.9957 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 59.9989 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -59.998 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -60.0041 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 179.9991 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 60.0022 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287368 1.213364 1.483064 2 1 0 0.805884 1.218158 1.490476 3 1 0 -0.648089 2.245406 1.490735 4 1 0 -0.647383 0.703617 2.380747 5 6 0 -2.709150 0.357265 -0.000009 6 1 0 -3.081596 1.385163 0.000004 7 1 0 -3.081871 -0.156574 -0.890141 8 1 0 -3.081879 -0.156599 0.890105 9 6 0 -0.287354 1.213357 -1.483062 10 1 0 0.805898 1.218184 -1.490447 11 1 0 -0.647331 0.703585 -2.380746 12 1 0 -0.648105 2.245389 -1.490760 13 6 0 -0.287492 -1.355477 0.000007 14 1 0 -0.647864 -1.878042 0.890144 15 1 0 -0.647883 -1.878056 -0.890114 16 1 0 0.805767 -1.364375 -0.000004 17 15 0 -0.892755 0.357062 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093288 0.000000 3 H 1.093293 1.780246 0.000000 4 H 1.093292 1.780258 1.780235 0.000000 5 C 2.966047 3.913840 3.167865 3.168412 0.000000 6 H 3.168073 4.166761 2.980647 3.472439 1.093293 7 H 3.913832 4.761498 4.166698 4.167177 1.093292 8 H 3.168232 4.167146 3.471847 2.981402 1.093292 9 C 2.966126 3.168142 3.168395 3.913883 2.966047 10 H 3.168126 2.980923 3.472277 4.166887 3.913840 11 H 3.913883 4.166891 4.167203 4.761493 3.168430 12 H 3.168412 3.472328 2.981496 4.167209 3.167848 13 C 2.966211 3.168685 3.913906 3.168172 2.966127 14 H 3.168328 3.472784 4.166957 2.981083 3.168259 15 H 3.913927 4.167396 4.761448 4.166961 3.168244 16 H 3.168466 2.981779 4.167316 3.472205 3.913909 17 P 1.816378 2.418343 2.418264 2.418318 1.816394 6 7 8 9 10 6 H 0.000000 7 H 1.780255 0.000000 8 H 1.780255 1.780246 0.000000 9 C 3.168090 3.168217 3.913832 0.000000 10 H 4.166765 4.167143 4.761499 1.093288 0.000000 11 H 3.472487 2.981403 4.167183 1.093292 1.780258 12 H 2.980645 3.471799 4.166692 1.093293 1.780246 13 C 3.913837 3.168326 3.168309 2.966210 3.168704 14 H 4.167002 3.472357 2.981241 3.913927 4.167403 15 H 4.166997 2.981242 3.472310 3.168344 3.472834 16 H 4.761465 4.167117 4.167111 3.168450 2.981782 17 P 2.418267 2.418347 2.418346 1.816377 2.418343 11 12 13 14 15 11 H 0.000000 12 H 1.780234 0.000000 13 C 3.168155 3.913906 0.000000 14 H 4.166956 4.761448 1.093291 0.000000 15 H 2.981082 4.166962 1.093291 1.780258 0.000000 16 H 3.472158 4.167312 1.093296 1.780242 1.780242 17 P 2.418318 2.418264 1.816351 2.418267 2.418267 16 17 16 H 0.000000 17 P 2.418330 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): 3.3091641 3.3090394 3.3089191 ********************************************************************** 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 0.43577 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 0.71621 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 -- 1.50586 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 1.93272 1.93273 1.93273 1.96539 Alpha virt. eigenvalues -- 1.96539 1.96539 2.14680 2.14682 2.14683 Alpha virt. eigenvalues -- 2.19108 2.19109 2.19109 2.19409 2.19410 Alpha virt. eigenvalues -- 2.41966 2.47509 2.47509 2.47510 2.61136 Alpha virt. eigenvalues -- 2.61136 2.65366 2.65367 2.65368 2.67387 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 0.377517 0.377511 0.377514 -0.032272 -0.001796 2 H 0.377517 0.484052 -0.016360 -0.016359 0.001668 0.000006 3 H 0.377511 -0.016360 0.484061 -0.016362 -0.001798 0.000786 4 H 0.377514 -0.016359 -0.016362 0.484054 -0.001794 -0.000137 5 C -0.032272 0.001668 -0.001798 -0.001794 5.135749 0.377511 6 H -0.001796 0.000006 0.000786 -0.000137 0.377511 0.484065 7 H 0.001668 -0.000029 0.000006 0.000006 0.377515 -0.016360 8 H -0.001794 0.000006 -0.000137 0.000785 0.377515 -0.016360 9 C -0.032267 -0.001796 -0.001794 0.001668 -0.032272 -0.001796 10 H -0.001796 0.000786 -0.000137 0.000006 0.001668 0.000006 11 H 0.001668 0.000006 0.000006 -0.000029 -0.001794 -0.000137 12 H -0.001794 -0.000137 0.000784 0.000006 -0.001798 0.000786 13 C -0.032263 -0.001793 0.001668 -0.001796 -0.032268 0.001668 14 H -0.001796 -0.000137 0.000006 0.000785 -0.001796 0.000006 15 H 0.001668 0.000006 -0.000029 0.000006 -0.001796 0.000006 16 H -0.001794 0.000784 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 -0.001794 -0.032267 -0.001796 0.001668 -0.001794 2 H -0.000029 0.000006 -0.001796 0.000786 0.000006 -0.000137 3 H 0.000006 -0.000137 -0.001794 -0.000137 0.000006 0.000784 4 H 0.000006 0.000785 0.001668 0.000006 -0.000029 0.000006 5 C 0.377515 0.377515 -0.032272 0.001668 -0.001794 -0.001798 6 H -0.016360 -0.016360 -0.001796 0.000006 -0.000137 0.000786 7 H 0.484057 -0.016360 -0.001794 0.000006 0.000785 -0.000137 8 H -0.016360 0.484057 0.001668 -0.000029 0.000006 0.000006 9 C -0.001794 0.001668 5.135742 0.377517 0.377514 0.377511 10 H 0.000006 -0.000029 0.377517 0.484051 -0.016358 -0.016360 11 H 0.000785 0.000006 0.377514 -0.016358 0.484054 -0.016362 12 H -0.000137 0.000006 0.377511 -0.016360 -0.016362 0.484061 13 C -0.001794 -0.001794 -0.032263 -0.001793 -0.001796 0.001668 14 H -0.000137 0.000785 0.001668 0.000006 0.000006 -0.000029 15 H 0.000785 -0.000137 -0.001796 -0.000137 0.000785 0.000006 16 H 0.000006 0.000006 -0.001794 0.000784 -0.000137 0.000006 17 P -0.021436 -0.021436 0.345291 -0.021438 -0.021434 -0.021431 13 14 15 16 17 1 C -0.032263 -0.001796 0.001668 -0.001794 0.345291 2 H -0.001793 -0.000137 0.000006 0.000784 -0.021438 3 H 0.001668 0.000006 -0.000029 0.000006 -0.021431 4 H -0.001796 0.000785 0.000006 -0.000137 -0.021434 5 C -0.032268 -0.001796 -0.001796 0.001668 0.345296 6 H 0.001668 0.000006 0.000006 -0.000029 -0.021434 7 H -0.001794 -0.000137 0.000785 0.000006 -0.021436 8 H -0.001794 0.000785 -0.000137 0.000006 -0.021436 9 C -0.032263 0.001668 -0.001796 -0.001794 0.345291 10 H -0.001793 0.000006 -0.000137 0.000784 -0.021438 11 H -0.001796 0.000006 0.000785 -0.000137 -0.021434 12 H 0.001668 -0.000029 0.000006 0.000006 -0.021431 13 C 5.135733 0.377513 0.377513 0.377516 0.345288 14 H 0.377513 0.484051 -0.016359 -0.016361 -0.021432 15 H 0.377513 -0.016359 0.484051 -0.016360 -0.021432 16 H 0.377516 -0.016361 -0.016360 0.484050 -0.021437 17 P 0.345288 -0.021432 -0.021432 -0.021437 13.150634 Mulliken atomic charges: 1 1 C -0.511009 2 H 0.193219 3 H 0.193217 4 H 0.193219 5 C -0.511007 6 H 0.193211 7 H 0.193216 8 H 0.193216 9 C -0.511009 10 H 0.193219 11 H 0.193219 12 H 0.193217 13 C -0.511008 14 H 0.193222 15 H 0.193222 16 H 0.193225 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 0.068636 9 C 0.068646 13 C 0.068661 17 P 0.725412 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 768.2072 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= -0.8672 ZZ= -1.4802 XY= -1.5315 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 78.0344 YYY= -34.8984 ZZZ= 0.0000 XYY= 28.5112 XXY= -9.7958 XXZ= 0.0000 XZZ= 29.0591 YZZ= -9.5450 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -369.3732 YYYY= -261.2023 ZZZZ= -235.0194 XXXY= 27.8697 XXXZ= 0.0001 YYYX= 26.8061 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -112.7439 XXZZ= -109.2505 YYZZ= -81.1715 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= 14.5082 N-N= 2.626811996463D+02 E-N=-1.693579541836D+03 KE= 4.978542981675D+02 1\1\GINC-CX1-15-36-2\FOpt\RB3LYP\6-31G(d,p)\C4H12P1(1+)\SCAN-USER-1\25 -Jan-2013\0\\# opt=tight freq b3lyp/6-31g(d,p) nosymm geom=connectivit y int=grid=ultrafine\\PCH34 Optimisation and frequency\\1,1\C,-0.28736 83165,1.2133644976,1.4830640674\H,0.8058838192,1.2181577293,1.49047620 65\H,-0.6480889046,2.2454064541,1.4907352942\H,-0.6473830336,0.7036169 633,2.3807467779\C,-2.7091496047,0.3572649701,-0.0000085991\H,-3.08159 56344,1.3851625091,0.0000042496\H,-3.0818714465,-0.1565736808,-0.89014 06022\H,-3.0818793019,-0.156599064,0.8901054375\C,-0.2873537285,1.2133 572165,-1.4830623359\H,0.8058982401,1.2181835019,-1.4904465695\H,-0.64 73307392,0.7035849421,-2.3807461153\H,-0.6481047729,2.2453886166,-1.49 07604959\C,-0.2874923444,-1.3554770689,0.0000069371\H,-0.647863596,-1. 878041674,0.890144191\H,-0.6478825383,-1.878055752,-0.8901142129\H,0.8 057671782,-1.3643748034,-0.0000040365\P,-0.8927552759,0.3570616425,-0. 000000194\\Version=EM64L-G09RevC.01\HF=-500.8270117\RMSD=6.188e-09\RMS F=5.313e-07\Dipole=0.0000802,-0.0000538,-0.0000004\Quadrupole=1.745280 2,-0.6447612,-1.100519,-1.1386363,0.0000012,-0.0000035\PG=C01 [X(C4H12 P1)]\\@ KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891 Job cpu time: 0 days 0 hours 5 minutes 49.7 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 25 15:03:29 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk -------------------------------- PCH34 Optimisation and frequency -------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2873683165,1.2133644976,1.4830640674 H,0,0.8058838192,1.2181577293,1.4904762065 H,0,-0.6480889046,2.2454064541,1.4907352942 H,0,-0.6473830336,0.7036169633,2.3807467779 C,0,-2.7091496047,0.3572649701,-0.0000085991 H,0,-3.0815956344,1.3851625091,0.0000042496 H,0,-3.0818714465,-0.1565736808,-0.8901406022 H,0,-3.0818793019,-0.156599064,0.8901054375 C,0,-0.2873537285,1.2133572165,-1.4830623359 H,0,0.8058982401,1.2181835019,-1.4904465695 H,0,-0.6473307392,0.7035849421,-2.3807461153 H,0,-0.6481047729,2.2453886166,-1.4907604959 C,0,-0.2874923444,-1.3554770689,0.0000069371 H,0,-0.647863596,-1.878041674,0.890144191 H,0,-0.6478825383,-1.878055752,-0.8901142129 H,0,0.8057671782,-1.3643748034,-0.0000040365 P,0,-0.8927552759,0.3570616425,-0.000000194 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0933 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0933 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.8164 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0933 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0933 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0933 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.8164 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0933 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0933 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0933 calculate D2E/DX2 analytically ! ! R12 R(9,17) 1.8164 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.0933 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0933 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0933 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.8164 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.0106 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.0117 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 109.9308 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.0092 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 109.9247 calculate D2E/DX2 analytically ! ! A6 A(4,1,17) 109.9288 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 109.0111 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 109.0111 calculate D2E/DX2 analytically ! ! A9 A(6,5,17) 109.9238 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 109.0103 calculate D2E/DX2 analytically ! ! A11 A(7,5,17) 109.9298 calculate D2E/DX2 analytically ! ! A12 A(8,5,17) 109.9298 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 109.0117 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 109.0105 calculate D2E/DX2 analytically ! ! A15 A(10,9,17) 109.9309 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 109.0092 calculate D2E/DX2 analytically ! ! A17 A(11,9,17) 109.9288 calculate D2E/DX2 analytically ! ! A18 A(12,9,17) 109.9247 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 109.0115 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 109.0097 calculate D2E/DX2 analytically ! ! A21 A(14,13,17) 109.9268 calculate D2E/DX2 analytically ! ! A22 A(15,13,16) 109.0097 calculate D2E/DX2 analytically ! ! A23 A(15,13,17) 109.9268 calculate D2E/DX2 analytically ! ! A24 A(16,13,17) 109.9313 calculate D2E/DX2 analytically ! ! A25 A(1,17,5) 109.4658 calculate D2E/DX2 analytically ! ! A26 A(1,17,9) 109.4709 calculate D2E/DX2 analytically ! ! A27 A(1,17,13) 109.4767 calculate D2E/DX2 analytically ! ! A28 A(5,17,9) 109.4659 calculate D2E/DX2 analytically ! ! A29 A(5,17,13) 109.4714 calculate D2E/DX2 analytically ! ! A30 A(9,17,13) 109.4767 calculate D2E/DX2 analytically ! ! D1 D(2,1,17,5) -179.9692 calculate D2E/DX2 analytically ! ! D2 D(2,1,17,9) -59.9792 calculate D2E/DX2 analytically ! ! D3 D(2,1,17,13) 60.0306 calculate D2E/DX2 analytically ! ! D4 D(3,1,17,5) -59.9695 calculate D2E/DX2 analytically ! ! D5 D(3,1,17,9) 60.0204 calculate D2E/DX2 analytically ! ! D6 D(3,1,17,13) -179.9697 calculate D2E/DX2 analytically ! ! D7 D(4,1,17,5) 60.0272 calculate D2E/DX2 analytically ! ! D8 D(4,1,17,9) -179.9828 calculate D2E/DX2 analytically ! ! D9 D(4,1,17,13) -59.973 calculate D2E/DX2 analytically ! ! D10 D(6,5,17,1) 59.9956 calculate D2E/DX2 analytically ! ! D11 D(6,5,17,9) -59.9975 calculate D2E/DX2 analytically ! ! D12 D(6,5,17,13) 179.999 calculate D2E/DX2 analytically ! ! D13 D(7,5,17,1) 179.9946 calculate D2E/DX2 analytically ! ! D14 D(7,5,17,9) 60.0016 calculate D2E/DX2 analytically ! ! D15 D(7,5,17,13) -60.0019 calculate D2E/DX2 analytically ! ! D16 D(8,5,17,1) -60.0035 calculate D2E/DX2 analytically ! ! D17 D(8,5,17,9) -179.9965 calculate D2E/DX2 analytically ! ! D18 D(8,5,17,13) 60.0 calculate D2E/DX2 analytically ! ! D19 D(10,9,17,1) 59.9772 calculate D2E/DX2 analytically ! ! D20 D(10,9,17,5) 179.9671 calculate D2E/DX2 analytically ! ! D21 D(10,9,17,13) -60.0327 calculate D2E/DX2 analytically ! ! D22 D(11,9,17,1) 179.9809 calculate D2E/DX2 analytically ! ! D23 D(11,9,17,5) -60.0292 calculate D2E/DX2 analytically ! ! D24 D(11,9,17,13) 59.971 calculate D2E/DX2 analytically ! ! D25 D(12,9,17,1) -60.0225 calculate D2E/DX2 analytically ! ! D26 D(12,9,17,5) 59.9674 calculate D2E/DX2 analytically ! ! D27 D(12,9,17,13) 179.9676 calculate D2E/DX2 analytically ! ! D28 D(14,13,17,1) 59.9961 calculate D2E/DX2 analytically ! ! D29 D(14,13,17,5) -60.0008 calculate D2E/DX2 analytically ! ! D30 D(14,13,17,9) -179.9976 calculate D2E/DX2 analytically ! ! D31 D(15,13,17,1) 179.9957 calculate D2E/DX2 analytically ! ! D32 D(15,13,17,5) 59.9989 calculate D2E/DX2 analytically ! ! D33 D(15,13,17,9) -59.998 calculate D2E/DX2 analytically ! ! D34 D(16,13,17,1) -60.0041 calculate D2E/DX2 analytically ! ! D35 D(16,13,17,5) 179.9991 calculate D2E/DX2 analytically ! ! D36 D(16,13,17,9) 60.0022 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.287368 1.213364 1.483064 2 1 0 0.805884 1.218158 1.490476 3 1 0 -0.648089 2.245406 1.490735 4 1 0 -0.647383 0.703617 2.380747 5 6 0 -2.709150 0.357265 -0.000009 6 1 0 -3.081596 1.385163 0.000004 7 1 0 -3.081871 -0.156574 -0.890141 8 1 0 -3.081879 -0.156599 0.890105 9 6 0 -0.287354 1.213357 -1.483062 10 1 0 0.805898 1.218184 -1.490447 11 1 0 -0.647331 0.703585 -2.380746 12 1 0 -0.648105 2.245389 -1.490760 13 6 0 -0.287492 -1.355477 0.000007 14 1 0 -0.647864 -1.878042 0.890144 15 1 0 -0.647883 -1.878056 -0.890114 16 1 0 0.805767 -1.364375 -0.000004 17 15 0 -0.892755 0.357062 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093288 0.000000 3 H 1.093293 1.780246 0.000000 4 H 1.093292 1.780258 1.780235 0.000000 5 C 2.966047 3.913840 3.167865 3.168412 0.000000 6 H 3.168073 4.166761 2.980647 3.472439 1.093293 7 H 3.913832 4.761498 4.166698 4.167177 1.093292 8 H 3.168232 4.167146 3.471847 2.981402 1.093292 9 C 2.966126 3.168142 3.168395 3.913883 2.966047 10 H 3.168126 2.980923 3.472277 4.166887 3.913840 11 H 3.913883 4.166891 4.167203 4.761493 3.168430 12 H 3.168412 3.472328 2.981496 4.167209 3.167848 13 C 2.966211 3.168685 3.913906 3.168172 2.966127 14 H 3.168328 3.472784 4.166957 2.981083 3.168259 15 H 3.913927 4.167396 4.761448 4.166961 3.168244 16 H 3.168466 2.981779 4.167316 3.472205 3.913909 17 P 1.816378 2.418343 2.418264 2.418318 1.816394 6 7 8 9 10 6 H 0.000000 7 H 1.780255 0.000000 8 H 1.780255 1.780246 0.000000 9 C 3.168090 3.168217 3.913832 0.000000 10 H 4.166765 4.167143 4.761499 1.093288 0.000000 11 H 3.472487 2.981403 4.167183 1.093292 1.780258 12 H 2.980645 3.471799 4.166692 1.093293 1.780246 13 C 3.913837 3.168326 3.168309 2.966210 3.168704 14 H 4.167002 3.472357 2.981241 3.913927 4.167403 15 H 4.166997 2.981242 3.472310 3.168344 3.472834 16 H 4.761465 4.167117 4.167111 3.168450 2.981782 17 P 2.418267 2.418347 2.418346 1.816377 2.418343 11 12 13 14 15 11 H 0.000000 12 H 1.780234 0.000000 13 C 3.168155 3.913906 0.000000 14 H 4.166956 4.761448 1.093291 0.000000 15 H 2.981082 4.166962 1.093291 1.780258 0.000000 16 H 3.472158 4.167312 1.093296 1.780242 1.780242 17 P 2.418318 2.418264 1.816351 2.418267 2.418267 16 17 16 H 0.000000 17 P 2.418330 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): 3.3091641 3.3090394 3.3089191 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 262.6811996463 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 checkpoint file: chk.chk 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. SCF Done: E(RB3LYP) = -500.827011721 A.U. after 1 cycles Convg = 0.3751D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 139 NBasis= 139 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 139 NOA= 25 NOB= 25 NVA= 114 NVB= 114 **** Warning!!: The largest alpha MO coefficient is 0.10546299D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=48167742. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5. 51 vectors produced by pass 0 Test12= 5.28D-15 1.85D-09 XBig12= 3.88D+01 2.73D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.28D-15 1.85D-09 XBig12= 1.29D+00 3.49D-01. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 6.06D-03 2.09D-02. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 4.77D-06 5.41D-04. 51 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 4.28D-09 1.21D-05. 10 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 2.95D-12 4.65D-07. 3 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 1.48D-15 6.04D-09. Inverted reduced A of dimension 268 with in-core refinement. Isotropic polarizability for W= 0.000000 60.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 0.43577 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 0.71621 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 -- 1.50586 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 1.93272 1.93273 1.93273 1.96539 Alpha virt. eigenvalues -- 1.96539 1.96539 2.14680 2.14682 2.14683 Alpha virt. eigenvalues -- 2.19108 2.19109 2.19109 2.19409 2.19410 Alpha virt. eigenvalues -- 2.41966 2.47509 2.47509 2.47510 2.61136 Alpha virt. eigenvalues -- 2.61136 2.65366 2.65367 2.65368 2.67387 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 0.377517 0.377511 0.377514 -0.032272 -0.001796 2 H 0.377517 0.484052 -0.016360 -0.016359 0.001668 0.000006 3 H 0.377511 -0.016360 0.484061 -0.016362 -0.001798 0.000786 4 H 0.377514 -0.016359 -0.016362 0.484054 -0.001794 -0.000137 5 C -0.032272 0.001668 -0.001798 -0.001794 5.135751 0.377511 6 H -0.001796 0.000006 0.000786 -0.000137 0.377511 0.484065 7 H 0.001668 -0.000029 0.000006 0.000006 0.377515 -0.016360 8 H -0.001794 0.000006 -0.000137 0.000785 0.377515 -0.016360 9 C -0.032267 -0.001796 -0.001794 0.001668 -0.032272 -0.001796 10 H -0.001796 0.000786 -0.000137 0.000006 0.001668 0.000006 11 H 0.001668 0.000006 0.000006 -0.000029 -0.001794 -0.000137 12 H -0.001794 -0.000137 0.000784 0.000006 -0.001798 0.000786 13 C -0.032263 -0.001793 0.001668 -0.001796 -0.032268 0.001668 14 H -0.001796 -0.000137 0.000006 0.000785 -0.001796 0.000006 15 H 0.001668 0.000006 -0.000029 0.000006 -0.001796 0.000006 16 H -0.001794 0.000784 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 -0.001794 -0.032267 -0.001796 0.001668 -0.001794 2 H -0.000029 0.000006 -0.001796 0.000786 0.000006 -0.000137 3 H 0.000006 -0.000137 -0.001794 -0.000137 0.000006 0.000784 4 H 0.000006 0.000785 0.001668 0.000006 -0.000029 0.000006 5 C 0.377515 0.377515 -0.032272 0.001668 -0.001794 -0.001798 6 H -0.016360 -0.016360 -0.001796 0.000006 -0.000137 0.000786 7 H 0.484057 -0.016360 -0.001794 0.000006 0.000785 -0.000137 8 H -0.016360 0.484057 0.001668 -0.000029 0.000006 0.000006 9 C -0.001794 0.001668 5.135742 0.377517 0.377514 0.377511 10 H 0.000006 -0.000029 0.377517 0.484051 -0.016358 -0.016360 11 H 0.000785 0.000006 0.377514 -0.016358 0.484054 -0.016362 12 H -0.000137 0.000006 0.377511 -0.016360 -0.016362 0.484061 13 C -0.001794 -0.001794 -0.032263 -0.001793 -0.001796 0.001668 14 H -0.000137 0.000785 0.001668 0.000006 0.000006 -0.000029 15 H 0.000785 -0.000137 -0.001796 -0.000137 0.000785 0.000006 16 H 0.000006 0.000006 -0.001794 0.000784 -0.000137 0.000006 17 P -0.021436 -0.021436 0.345291 -0.021438 -0.021434 -0.021431 13 14 15 16 17 1 C -0.032263 -0.001796 0.001668 -0.001794 0.345291 2 H -0.001793 -0.000137 0.000006 0.000784 -0.021438 3 H 0.001668 0.000006 -0.000029 0.000006 -0.021431 4 H -0.001796 0.000785 0.000006 -0.000137 -0.021434 5 C -0.032268 -0.001796 -0.001796 0.001668 0.345296 6 H 0.001668 0.000006 0.000006 -0.000029 -0.021434 7 H -0.001794 -0.000137 0.000785 0.000006 -0.021436 8 H -0.001794 0.000785 -0.000137 0.000006 -0.021436 9 C -0.032263 0.001668 -0.001796 -0.001794 0.345291 10 H -0.001793 0.000006 -0.000137 0.000784 -0.021438 11 H -0.001796 0.000006 0.000785 -0.000137 -0.021434 12 H 0.001668 -0.000029 0.000006 0.000006 -0.021431 13 C 5.135733 0.377513 0.377513 0.377516 0.345288 14 H 0.377513 0.484051 -0.016359 -0.016361 -0.021432 15 H 0.377513 -0.016359 0.484051 -0.016360 -0.021432 16 H 0.377516 -0.016361 -0.016360 0.484050 -0.021437 17 P 0.345288 -0.021432 -0.021432 -0.021437 13.150633 Mulliken atomic charges: 1 1 C -0.511009 2 H 0.193219 3 H 0.193217 4 H 0.193219 5 C -0.511008 6 H 0.193211 7 H 0.193216 8 H 0.193216 9 C -0.511010 10 H 0.193219 11 H 0.193219 12 H 0.193217 13 C -0.511008 14 H 0.193222 15 H 0.193222 16 H 0.193225 17 P 0.725412 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068646 5 C 0.068636 9 C 0.068645 13 C 0.068661 17 P 0.725412 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C -0.269677 2 H 0.068831 3 H 0.068823 4 H 0.068828 5 C -0.269652 6 H 0.068806 7 H 0.068822 8 H 0.068822 9 C -0.269677 10 H 0.068832 11 H 0.068828 12 H 0.068823 13 C -0.269689 14 H 0.068823 15 H 0.068823 16 H 0.068840 17 P 1.252793 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.063194 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C -0.063203 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.063194 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C -0.063202 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 P 1.252793 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 768.2072 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= -0.8672 ZZ= -1.4802 XY= -1.5315 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 78.0344 YYY= -34.8984 ZZZ= 0.0000 XYY= 28.5112 XXY= -9.7958 XXZ= 0.0000 XZZ= 29.0591 YZZ= -9.5450 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -369.3732 YYYY= -261.2023 ZZZZ= -235.0194 XXXY= 27.8697 XXXZ= 0.0001 YYYX= 26.8061 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -112.7439 XXZZ= -109.2504 YYZZ= -81.1715 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= 14.5082 N-N= 2.626811996463D+02 E-N=-1.693579543326D+03 KE= 4.978542989246D+02 Exact polarizability: 60.518 0.000 60.519 0.000 0.000 60.518 Approx polarizability: 83.288 -0.001 83.291 0.000 0.000 83.290 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.5510 0.0004 0.0004 0.0024 5.1717 7.5851 Low frequencies --- 156.4493 192.0462 192.2795 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 156.4488 192.0462 192.2794 Red. masses -- 1.0078 1.0256 1.0255 Frc consts -- 0.0145 0.0223 0.0223 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 2 1 0.00 -0.25 0.15 0.01 0.34 -0.21 -0.01 0.26 -0.13 3 1 0.24 0.08 -0.15 -0.31 -0.12 0.21 -0.24 -0.06 0.11 4 1 -0.24 0.17 0.00 0.35 -0.24 0.00 0.21 -0.13 0.00 5 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 6 1 0.00 0.00 0.29 0.02 0.03 0.00 0.00 0.00 0.39 7 1 0.00 0.25 -0.14 -0.01 0.03 0.00 0.01 0.35 -0.22 8 1 0.00 -0.25 -0.14 -0.01 0.03 0.00 -0.01 -0.35 -0.22 9 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 10 1 0.00 0.25 0.15 0.01 0.34 0.21 0.01 -0.26 -0.13 11 1 0.24 -0.17 0.00 0.35 -0.24 0.00 -0.21 0.13 0.00 12 1 -0.24 -0.08 -0.15 -0.31 -0.12 -0.21 0.24 0.06 0.11 13 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.02 14 1 0.23 0.08 0.14 -0.03 0.00 0.00 0.11 0.05 0.10 15 1 -0.23 -0.08 0.14 -0.03 0.00 0.00 -0.11 -0.05 0.10 16 1 0.00 0.00 -0.28 -0.02 -0.03 0.00 0.00 0.00 -0.11 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 192.7461 221.3746 221.4389 Red. masses -- 1.0255 2.3359 2.3364 Frc consts -- 0.0224 0.0674 0.0675 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 -0.08 -0.12 0.10 0.14 -0.10 0.00 2 1 -0.02 0.07 -0.02 -0.08 -0.12 0.21 0.15 -0.21 -0.12 3 1 -0.09 -0.04 0.07 -0.09 -0.12 0.21 0.25 -0.07 0.12 4 1 0.05 -0.08 0.00 -0.16 -0.24 0.00 0.20 -0.14 0.00 5 6 0.00 0.00 -0.02 0.00 0.17 0.00 0.00 0.00 -0.17 6 1 0.00 0.00 -0.31 0.17 0.24 0.00 0.00 0.00 -0.24 7 1 0.01 -0.25 0.12 -0.09 0.24 0.00 0.15 0.00 -0.24 8 1 -0.01 0.25 0.12 -0.09 0.24 0.00 -0.15 0.00 -0.24 9 6 0.02 0.01 0.01 -0.08 -0.12 -0.10 -0.14 0.10 0.00 10 1 0.02 -0.07 -0.02 -0.08 -0.12 -0.21 -0.15 0.21 -0.12 11 1 -0.05 0.08 0.00 -0.16 -0.24 0.00 -0.20 0.14 0.00 12 1 0.09 0.04 0.07 -0.09 -0.12 -0.21 -0.25 0.07 0.12 13 6 0.00 0.00 -0.01 0.16 0.06 0.00 0.00 0.00 0.17 14 1 0.40 0.13 0.23 0.26 0.00 0.00 -0.04 0.14 0.24 15 1 -0.40 -0.13 0.23 0.26 0.00 0.00 0.04 -0.14 0.24 16 1 0.00 0.00 -0.49 0.17 0.24 0.00 0.00 0.00 0.24 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 268.9029 269.3139 269.4200 Red. masses -- 2.4724 2.4733 2.4738 Frc consts -- 0.1053 0.1057 0.1058 IR Inten -- 1.7681 1.7691 1.7702 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.04 -0.09 -0.08 -0.11 -0.05 -0.06 0.09 -0.10 2 1 0.12 -0.16 -0.33 -0.08 -0.12 0.06 -0.06 0.21 -0.08 3 1 0.24 0.01 -0.04 -0.08 -0.12 0.06 -0.16 0.06 -0.34 4 1 0.25 0.02 0.00 -0.16 -0.22 -0.14 -0.03 0.25 0.00 5 6 -0.14 0.02 0.00 0.00 0.00 0.15 0.02 0.15 0.00 6 1 -0.11 0.03 0.00 0.00 0.00 0.26 0.29 0.25 0.00 7 1 -0.15 0.03 0.00 -0.24 -0.01 0.25 -0.12 0.26 0.00 8 1 -0.15 0.03 0.00 0.24 0.00 0.25 -0.12 0.26 0.00 9 6 0.11 -0.04 0.09 0.08 0.11 -0.05 -0.06 0.09 0.10 10 1 0.12 -0.16 0.33 0.08 0.12 0.06 -0.06 0.21 0.08 11 1 0.25 0.02 0.00 0.16 0.22 -0.14 -0.03 0.25 0.00 12 1 0.24 0.01 0.04 0.08 0.12 0.06 -0.16 0.06 0.34 13 6 0.13 0.08 0.00 0.00 0.00 0.15 0.08 -0.12 0.00 14 1 0.27 -0.01 0.00 -0.07 0.22 0.25 0.11 -0.14 0.00 15 1 0.27 -0.01 0.00 0.07 -0.22 0.25 0.11 -0.14 0.00 16 1 0.13 0.36 0.00 0.00 0.00 0.26 0.08 -0.05 0.00 17 15 -0.13 -0.01 0.00 0.00 0.00 -0.13 0.01 -0.13 0.00 10 11 12 A A A Frequencies -- 614.4330 754.9193 754.9811 Red. masses -- 3.9109 3.5817 3.5813 Frc consts -- 0.8699 1.2027 1.2027 IR Inten -- 0.0000 4.2156 4.2175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.12 -0.21 0.01 0.07 0.15 0.10 0.15 0.20 2 1 -0.09 -0.12 -0.20 0.02 -0.02 -0.09 0.10 0.13 0.32 3 1 -0.08 -0.12 -0.20 0.14 0.11 0.13 0.09 0.14 0.32 4 1 -0.08 -0.11 -0.20 0.18 0.16 0.27 0.02 0.03 0.10 5 6 0.26 0.00 0.00 0.30 -0.02 0.00 0.00 0.00 -0.05 6 1 0.25 0.00 0.00 0.41 0.02 0.00 0.00 0.00 0.09 7 1 0.25 0.00 0.00 0.26 0.03 0.00 -0.25 -0.02 0.06 8 1 0.25 0.00 0.00 0.26 0.03 0.01 0.25 0.02 0.06 9 6 -0.09 -0.12 0.21 0.01 0.07 -0.15 -0.10 -0.15 0.20 10 1 -0.09 -0.12 0.20 0.02 -0.02 0.09 -0.10 -0.13 0.32 11 1 -0.08 -0.11 0.20 0.18 0.16 -0.27 -0.02 -0.03 0.10 12 1 -0.08 -0.12 0.20 0.14 0.11 -0.13 -0.09 -0.14 0.32 13 6 -0.09 0.24 0.00 -0.05 -0.01 0.00 0.00 0.00 -0.05 14 1 -0.08 0.23 0.00 0.12 -0.10 0.02 -0.07 0.24 0.06 15 1 -0.08 0.23 0.00 0.12 -0.10 -0.02 0.07 -0.24 0.06 16 1 -0.09 0.23 0.00 -0.05 0.30 0.00 0.00 0.00 0.09 17 15 0.00 0.00 0.00 -0.17 -0.06 0.00 0.00 0.00 -0.18 13 14 15 A A A Frequencies -- 755.2465 821.7879 822.0944 Red. masses -- 3.5842 1.1709 1.1709 Frc consts -- 1.2045 0.4659 0.4663 IR Inten -- 4.2345 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.10 0.06 0.01 -0.03 -0.04 0.02 0.00 2 1 0.06 0.19 0.17 0.05 0.14 0.37 -0.03 -0.16 -0.17 3 1 -0.08 -0.04 -0.15 -0.15 -0.06 0.04 0.14 0.08 0.17 4 1 0.03 0.17 0.18 -0.23 -0.15 -0.23 0.08 -0.06 0.00 5 6 -0.11 -0.05 0.00 0.00 0.00 0.07 0.00 -0.07 0.00 6 1 0.15 0.05 0.00 0.00 0.00 -0.17 0.45 0.10 0.00 7 1 -0.25 0.08 -0.02 0.38 0.04 -0.12 -0.23 0.16 -0.04 8 1 -0.25 0.08 0.02 -0.38 -0.04 -0.12 -0.23 0.16 0.04 9 6 0.06 0.01 -0.10 -0.06 -0.01 -0.03 -0.04 0.02 0.00 10 1 0.06 0.19 -0.17 -0.05 -0.14 0.37 -0.03 -0.16 0.17 11 1 0.03 0.17 -0.18 0.23 0.15 -0.23 0.08 -0.06 0.00 12 1 -0.08 -0.04 0.15 0.15 0.06 0.04 0.14 0.08 -0.17 13 6 -0.11 0.31 0.00 0.00 0.00 -0.01 0.07 0.03 0.00 14 1 -0.11 0.31 0.00 -0.02 0.05 0.01 -0.23 0.16 -0.04 15 1 -0.11 0.31 0.00 0.02 -0.05 0.01 -0.23 0.16 0.04 16 1 -0.11 0.31 0.00 0.00 0.00 0.03 0.06 -0.46 0.00 17 15 0.06 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 822.1859 972.0347 972.0859 Red. masses -- 1.1710 1.3000 1.3001 Frc consts -- 0.4664 0.7237 0.7238 IR Inten -- 0.0000 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.03 0.07 -0.05 0.00 0.04 0.05 -0.05 2 1 -0.01 -0.18 0.01 0.06 0.22 0.24 0.03 -0.01 0.22 3 1 0.13 0.10 0.37 -0.19 -0.13 -0.24 -0.02 0.03 0.22 4 1 -0.04 -0.25 -0.21 -0.11 0.08 0.00 -0.15 -0.22 -0.27 5 6 0.00 0.00 -0.02 0.00 0.00 -0.08 0.00 -0.08 0.00 6 1 0.00 0.00 0.04 0.00 0.00 0.14 0.37 0.06 0.00 7 1 -0.08 0.00 0.02 -0.32 -0.04 0.08 -0.19 0.12 -0.04 8 1 0.08 0.00 0.02 0.32 0.04 0.08 -0.19 0.12 0.04 9 6 0.01 -0.06 -0.03 -0.07 0.05 0.00 0.04 0.05 0.05 10 1 0.01 0.18 0.01 -0.06 -0.22 0.24 0.03 -0.01 -0.22 11 1 0.04 0.25 -0.21 0.11 -0.08 0.00 -0.15 -0.22 0.27 12 1 -0.12 -0.10 0.37 0.19 0.13 -0.24 -0.02 0.03 -0.22 13 6 0.00 0.00 0.07 0.00 0.00 0.08 -0.08 -0.03 0.00 14 1 0.10 -0.38 -0.12 0.07 -0.32 -0.08 0.17 -0.14 0.04 15 1 -0.10 0.38 -0.12 -0.07 0.32 -0.08 0.17 -0.14 -0.04 16 1 0.00 0.00 -0.18 0.00 0.00 -0.14 -0.07 0.37 0.00 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1012.9357 1012.9923 1013.0550 Red. masses -- 1.5950 1.5947 1.5945 Frc consts -- 0.9642 0.9642 0.9641 IR Inten -- 77.7100 77.7078 77.7101 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.04 -0.01 -0.02 -0.03 0.06 0.03 0.08 -0.03 2 1 0.08 0.27 0.32 -0.01 0.05 -0.12 0.02 -0.07 0.19 3 1 -0.24 -0.15 -0.22 0.05 0.00 -0.12 0.02 0.07 0.30 4 1 -0.19 0.07 -0.05 0.12 0.17 0.22 -0.10 -0.21 -0.23 5 6 0.03 -0.04 0.00 0.00 0.00 0.10 0.01 0.09 0.00 6 1 0.22 0.03 0.00 0.00 0.00 -0.20 -0.38 -0.06 0.00 7 1 -0.04 0.06 -0.03 0.38 0.06 -0.10 0.22 -0.15 0.05 8 1 -0.04 0.06 0.03 -0.38 -0.06 -0.10 0.22 -0.15 -0.05 9 6 0.09 -0.04 0.01 0.02 0.03 0.06 0.03 0.08 0.03 10 1 0.08 0.27 -0.32 0.01 -0.05 -0.12 0.02 -0.07 -0.19 11 1 -0.19 0.07 0.05 -0.12 -0.17 0.22 -0.10 -0.21 0.23 12 1 -0.24 -0.15 0.22 -0.05 0.00 -0.12 0.02 0.07 -0.30 13 6 0.08 0.00 0.00 0.00 0.00 0.10 0.06 0.05 0.00 14 1 -0.15 0.08 -0.05 0.07 -0.38 -0.10 -0.17 0.14 -0.03 15 1 -0.15 0.08 0.05 -0.07 0.38 -0.10 -0.17 0.14 0.03 16 1 0.07 -0.36 0.00 0.00 0.00 -0.20 0.05 -0.26 0.00 17 15 -0.09 0.04 0.00 0.00 0.00 -0.09 -0.04 -0.09 0.00 22 23 24 A A A Frequencies -- 1360.5877 1360.5918 1360.8841 Red. masses -- 1.2063 1.2063 1.2061 Frc consts -- 1.3157 1.3157 1.3160 IR Inten -- 21.0737 21.0331 21.0194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 -0.03 -0.04 -0.08 0.01 0.02 0.03 2 1 -0.02 0.13 0.22 -0.03 0.19 0.35 0.01 -0.09 -0.11 3 1 0.14 0.03 0.21 0.19 0.04 0.35 -0.07 -0.01 -0.13 4 1 0.13 0.17 0.13 0.20 0.28 0.21 -0.05 -0.11 -0.08 5 6 -0.11 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 6 1 0.41 0.18 0.00 -0.01 0.00 0.02 0.19 0.09 0.00 7 1 0.41 -0.08 -0.16 -0.01 -0.01 0.00 0.19 -0.06 -0.06 8 1 0.41 -0.08 0.16 -0.01 0.01 0.00 0.19 -0.06 0.06 9 6 -0.02 -0.03 0.04 0.03 0.04 -0.08 0.01 0.02 -0.03 10 1 -0.02 0.13 -0.21 0.03 -0.19 0.36 0.01 -0.09 0.11 11 1 0.13 0.16 -0.13 -0.20 -0.29 0.21 -0.05 -0.11 0.08 12 1 0.14 0.03 -0.20 -0.19 -0.04 0.36 -0.07 -0.01 0.13 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.04 0.11 0.00 14 1 -0.01 0.04 0.03 0.01 0.00 0.00 0.24 -0.39 -0.17 15 1 -0.01 0.04 -0.03 -0.01 0.00 0.00 0.24 -0.39 0.17 16 1 0.00 0.04 0.00 0.00 0.00 0.02 -0.03 -0.49 0.00 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1388.2219 1453.6635 1453.7981 Red. masses -- 1.1844 1.0491 1.0491 Frc consts -- 1.3448 1.3061 1.3064 IR Inten -- 0.0002 0.0001 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 -0.02 -0.02 0.02 0.02 -0.02 0.01 2 1 -0.02 0.14 0.25 -0.02 0.35 -0.02 0.01 0.19 -0.25 3 1 0.14 0.03 0.25 0.37 0.12 -0.16 0.05 -0.01 0.19 4 1 0.14 0.20 0.15 -0.02 -0.22 -0.10 -0.32 0.15 -0.03 5 6 0.06 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 6 1 -0.26 -0.11 0.00 0.00 0.00 0.36 0.00 0.00 -0.27 7 1 -0.26 0.06 0.10 0.14 -0.19 0.03 -0.10 0.14 -0.02 8 1 -0.26 0.06 -0.10 -0.14 0.19 0.03 0.11 -0.14 -0.02 9 6 -0.02 -0.03 0.05 0.02 0.02 0.02 -0.02 0.02 0.01 10 1 -0.02 0.14 -0.25 0.02 -0.35 -0.02 -0.01 -0.19 -0.25 11 1 0.14 0.20 -0.15 0.02 0.22 -0.10 0.32 -0.15 -0.03 12 1 0.14 0.03 -0.25 -0.37 -0.12 -0.16 -0.05 0.01 0.19 13 6 -0.02 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 14 1 0.14 -0.23 -0.10 0.08 -0.03 0.01 0.26 -0.08 0.03 15 1 0.14 -0.23 0.10 -0.08 0.03 0.01 -0.27 0.08 0.03 16 1 -0.02 -0.29 0.00 0.00 0.00 0.13 0.00 0.00 0.42 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1453.8148 1461.2308 1461.2805 Red. masses -- 1.0491 1.0433 1.0433 Frc consts -- 1.3064 1.3125 1.3126 IR Inten -- 0.0001 0.0005 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.01 0.02 -0.02 -0.02 0.02 0.00 2 1 0.01 0.06 -0.16 0.01 -0.32 0.07 -0.02 -0.07 0.23 3 1 -0.04 -0.03 0.16 -0.30 -0.10 0.08 0.07 0.04 -0.23 4 1 -0.21 0.15 0.00 0.09 0.14 0.09 0.29 -0.21 0.00 5 6 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 0.00 0.03 6 1 0.20 0.10 0.00 -0.17 -0.08 0.00 0.00 0.00 -0.36 7 1 -0.10 -0.31 0.24 0.08 0.25 -0.19 -0.15 0.19 -0.03 8 1 -0.10 -0.31 -0.24 0.08 0.25 0.19 0.15 -0.19 -0.03 9 6 0.02 -0.01 0.00 0.01 0.02 0.02 0.02 -0.02 0.00 10 1 0.01 0.06 0.16 0.01 -0.32 -0.07 0.02 0.07 0.23 11 1 -0.21 0.15 0.00 0.10 0.14 -0.09 -0.29 0.21 0.00 12 1 -0.04 -0.03 -0.16 -0.30 -0.10 -0.08 -0.07 -0.04 -0.23 13 6 -0.04 -0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 -0.03 14 1 0.26 0.20 0.24 0.21 0.17 0.19 0.23 -0.08 0.03 15 1 0.25 0.20 -0.23 0.21 0.16 -0.19 -0.23 0.08 0.03 16 1 -0.03 -0.22 0.00 -0.02 -0.19 0.00 0.00 0.00 0.36 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1480.7929 1480.8197 1480.8928 Red. masses -- 1.0411 1.0410 1.0411 Frc consts -- 1.3450 1.3450 1.3452 IR Inten -- 25.6211 25.5940 25.6053 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.01 -0.02 0.02 0.03 -0.02 0.00 2 1 0.01 -0.23 0.03 0.00 0.32 -0.13 0.02 0.03 -0.27 3 1 -0.22 -0.07 0.03 0.28 0.09 -0.03 -0.12 -0.06 0.30 4 1 0.06 0.09 0.06 -0.17 -0.10 -0.10 -0.33 0.27 0.02 5 6 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 0.43 -0.21 -0.10 0.00 -0.08 -0.04 0.00 7 1 0.19 -0.23 0.03 0.09 0.28 -0.21 0.06 0.12 -0.10 8 1 -0.19 0.23 0.03 0.09 0.28 0.21 0.06 0.12 0.10 9 6 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.03 -0.02 0.00 10 1 -0.01 0.23 0.03 0.00 0.32 0.13 0.02 0.03 0.27 11 1 -0.06 -0.09 0.06 -0.17 -0.10 0.10 -0.33 0.27 -0.02 12 1 0.22 0.07 0.03 0.28 0.09 0.03 -0.12 -0.06 -0.30 13 6 0.00 0.00 -0.03 -0.02 0.00 0.00 0.02 0.01 0.00 14 1 0.28 -0.10 0.03 0.18 0.13 0.16 -0.17 -0.16 -0.17 15 1 -0.29 0.10 0.03 0.18 0.13 -0.16 -0.17 -0.16 0.17 16 1 0.00 0.00 0.44 -0.02 -0.18 0.00 0.02 0.16 0.00 17 15 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 34 35 36 A A A Frequencies -- 3063.6602 3063.6651 3063.6909 Red. masses -- 1.0331 1.0331 1.0331 Frc consts -- 5.7129 5.7129 5.7130 IR Inten -- 4.8752 4.8796 4.8782 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.01 0.02 0.03 0.00 0.00 0.01 2 1 -0.26 0.00 0.00 -0.41 0.00 0.00 -0.11 0.00 0.00 3 1 0.09 -0.25 0.00 0.14 -0.39 0.00 0.03 -0.09 0.00 4 1 0.09 0.13 -0.22 0.14 0.19 -0.33 0.04 0.05 -0.09 5 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 6 1 -0.14 0.40 0.00 0.00 0.00 0.00 0.09 -0.26 0.00 7 1 -0.13 -0.20 -0.34 0.00 0.00 0.00 0.09 0.13 0.23 8 1 -0.13 -0.20 0.34 0.00 0.00 0.01 0.09 0.13 -0.23 9 6 0.01 0.01 -0.02 -0.01 -0.02 0.03 0.00 0.00 -0.01 10 1 -0.27 0.00 0.00 0.41 0.00 0.00 -0.11 0.00 0.00 11 1 0.09 0.13 0.22 -0.14 -0.19 -0.33 0.04 0.05 0.09 12 1 0.09 -0.26 0.00 -0.14 0.38 0.00 0.03 -0.09 0.00 13 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 14 1 -0.04 -0.05 0.10 0.00 0.00 0.01 -0.16 -0.22 0.40 15 1 -0.04 -0.05 -0.10 0.00 0.00 0.00 -0.16 -0.22 -0.40 16 1 0.13 0.00 0.00 0.00 0.00 0.00 0.48 0.00 0.00 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3065.7475 3156.9876 3157.0410 Red. masses -- 1.0333 1.1058 1.1058 Frc consts -- 5.7219 6.4934 6.4936 IR Inten -- 0.0000 0.0004 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.02 0.03 -0.03 -0.04 0.03 0.00 2 1 0.29 0.00 0.00 -0.21 0.01 -0.01 0.38 0.01 0.00 3 1 -0.10 0.27 0.00 0.07 -0.18 -0.01 0.11 -0.34 0.00 4 1 -0.10 -0.14 0.23 -0.13 -0.19 0.33 0.00 0.01 -0.02 5 6 0.02 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.04 6 1 -0.09 0.27 0.00 -0.14 0.38 0.00 0.00 0.00 0.01 7 1 -0.09 -0.14 -0.24 0.07 0.09 0.17 -0.11 -0.16 -0.26 8 1 -0.09 -0.14 0.24 0.07 0.09 -0.17 0.11 0.16 -0.26 9 6 -0.01 -0.01 0.02 0.02 0.03 0.03 0.04 -0.03 0.00 10 1 0.29 0.00 0.00 -0.20 0.01 0.01 -0.38 -0.01 0.00 11 1 -0.10 -0.14 -0.23 -0.13 -0.19 -0.33 0.00 -0.02 -0.02 12 1 -0.10 0.27 0.00 0.07 -0.18 0.01 -0.11 0.34 0.00 13 6 -0.01 0.02 0.00 -0.05 -0.02 0.00 0.00 0.00 -0.05 14 1 -0.10 -0.13 0.24 0.06 0.10 -0.18 -0.12 -0.16 0.28 15 1 -0.10 -0.13 -0.24 0.06 0.10 0.17 0.12 0.17 0.28 16 1 0.29 0.00 0.00 0.42 0.00 0.00 0.00 0.00 -0.01 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3157.4614 3157.4992 3157.5549 Red. masses -- 1.1038 1.1038 1.1038 Frc consts -- 6.4835 6.4837 6.4839 IR Inten -- 0.0001 0.0006 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 -0.04 -0.02 0.03 0.01 -0.04 0.02 2 1 0.25 0.00 0.00 0.39 0.00 0.01 -0.13 -0.01 0.00 3 1 0.08 -0.23 0.00 -0.01 0.01 0.00 -0.14 0.40 0.01 4 1 -0.01 0.00 0.00 0.13 0.19 -0.33 0.10 0.13 -0.24 5 6 0.00 -0.06 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 6 1 -0.17 0.48 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.09 0.11 0.21 0.15 0.20 0.34 -0.05 -0.07 -0.11 8 1 0.09 0.11 -0.21 -0.15 -0.20 0.34 0.05 0.07 -0.11 9 6 -0.03 0.02 0.00 0.04 0.02 0.03 -0.01 0.04 0.02 10 1 0.24 0.00 0.00 -0.39 0.00 0.01 0.13 0.01 0.00 11 1 -0.01 0.00 -0.01 -0.13 -0.19 -0.33 -0.10 -0.13 -0.24 12 1 0.08 -0.24 0.00 0.01 -0.01 0.00 0.14 -0.40 0.01 13 6 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 14 1 -0.07 -0.12 0.21 0.01 0.02 -0.03 -0.15 -0.21 0.35 15 1 -0.07 -0.12 -0.20 -0.01 -0.02 -0.03 0.15 0.21 0.35 16 1 -0.49 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3159.3830 3159.4353 3159.4441 Red. masses -- 1.1046 1.1046 1.1046 Frc consts -- 6.4961 6.4963 6.4963 IR Inten -- 3.7199 3.7174 3.7173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.02 0.03 -0.04 0.02 -0.01 -0.02 0.02 2 1 0.42 0.00 0.01 -0.23 -0.01 0.00 0.12 0.00 0.00 3 1 0.02 -0.08 0.00 -0.15 0.44 0.00 -0.06 0.15 0.00 4 1 0.10 0.16 -0.27 0.08 0.10 -0.19 0.10 0.14 -0.24 5 6 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.00 0.06 6 1 -0.05 0.14 0.00 -0.16 0.44 0.00 -0.01 0.01 0.01 7 1 0.03 0.04 0.07 0.08 0.11 0.20 -0.15 -0.21 -0.34 8 1 0.03 0.04 -0.07 0.07 0.09 -0.18 0.15 0.21 -0.36 9 6 -0.05 -0.01 -0.02 0.02 -0.05 -0.02 0.02 0.02 0.02 10 1 0.42 0.00 -0.01 -0.22 -0.01 0.00 -0.14 0.00 0.00 11 1 0.10 0.15 0.27 0.09 0.11 0.21 -0.09 -0.13 -0.23 12 1 0.02 -0.09 0.00 -0.16 0.45 -0.01 0.04 -0.11 0.00 13 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.06 14 1 0.08 0.12 -0.21 0.00 0.00 0.00 0.15 0.21 -0.35 15 1 0.07 0.12 0.20 0.01 0.01 0.02 -0.15 -0.21 -0.35 16 1 0.50 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 15 and mass 30.97376 Molecular mass: 91.06766 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 545.37676 545.39732 545.41715 X -0.16488 -0.00159 0.98631 Y 0.98631 -0.00047 0.16488 Z 0.00020 1.00000 0.00164 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15881 0.15881 0.15880 Rotational constants (GHZ): 3.30916 3.30904 3.30892 Zero-point vibrational energy 400933.6 (Joules/Mol) 95.82544 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 225.09 276.31 276.65 277.32 318.51 (Kelvin) 318.60 386.89 387.48 387.63 884.03 1086.16 1086.25 1086.63 1182.37 1182.81 1182.94 1398.54 1398.61 1457.39 1457.47 1457.56 1957.58 1957.59 1958.01 1997.34 2091.50 2091.69 2091.71 2102.38 2102.45 2130.53 2130.57 2130.67 4407.92 4407.93 4407.96 4410.92 4542.20 4542.27 4542.88 4542.93 4543.01 4545.64 4545.72 4545.73 Zero-point correction= 0.152708 (Hartree/Particle) Thermal correction to Energy= 0.161240 Thermal correction to Enthalpy= 0.162184 Thermal correction to Gibbs Free Energy= 0.121163 Sum of electronic and zero-point Energies= -500.674304 Sum of electronic and thermal Energies= -500.665772 Sum of electronic and thermal Enthalpies= -500.664828 Sum of electronic and thermal Free Energies= -500.705849 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 101.179 30.302 86.336 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.439 Rotational 0.889 2.981 26.587 Vibrational 99.402 24.340 20.311 Vibration 1 0.620 1.895 2.592 Vibration 2 0.634 1.851 2.208 Vibration 3 0.634 1.851 2.206 Vibration 4 0.635 1.850 2.201 Vibration 5 0.648 1.809 1.948 Vibration 6 0.648 1.808 1.947 Vibration 7 0.673 1.730 1.603 Vibration 8 0.674 1.730 1.601 Vibration 9 0.674 1.729 1.600 Vibration 10 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.185846D-55 -55.730847 -128.325018 Total V=0 0.323299D+15 14.509605 33.409600 Vib (Bot) 0.377342D-68 -68.423264 -157.550389 Vib (Bot) 1 0.129361D+01 0.111804 0.257438 Vib (Bot) 2 0.104137D+01 0.017604 0.040535 Vib (Bot) 3 0.104002D+01 0.017040 0.039236 Vib (Bot) 4 0.103732D+01 0.015912 0.036640 Vib (Bot) 5 0.893009D+00 -0.049144 -0.113159 Vib (Bot) 6 0.892725D+00 -0.049282 -0.113476 Vib (Bot) 7 0.719105D+00 -0.143208 -0.329748 Vib (Bot) 8 0.717858D+00 -0.143962 -0.331484 Vib (Bot) 9 0.717536D+00 -0.144156 -0.331932 Vib (Bot) 10 0.239406D+00 -0.620864 -1.429593 Vib (V=0) 0.656429D+02 1.817188 4.184229 Vib (V=0) 1 0.188688D+01 0.275744 0.634924 Vib (V=0) 2 0.165518D+01 0.218846 0.503911 Vib (V=0) 3 0.165396D+01 0.218526 0.503175 Vib (V=0) 4 0.165153D+01 0.217888 0.501705 Vib (V=0) 5 0.152346D+01 0.182830 0.420982 Vib (V=0) 6 0.152321D+01 0.182760 0.420820 Vib (V=0) 7 0.137585D+01 0.138571 0.319071 Vib (V=0) 8 0.137483D+01 0.138248 0.318327 Vib (V=0) 9 0.137456D+01 0.138164 0.318135 Vib (V=0) 10 0.105436D+01 0.022989 0.052934 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.341587D+08 7.533502 17.346528 Rotational 0.144184D+06 5.158916 11.878842 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000329 -0.000000603 -0.000000153 2 1 0.000000335 -0.000000714 -0.000000057 3 1 0.000000916 0.000000005 0.000000089 4 1 0.000000262 -0.000000125 -0.000000002 5 6 0.000000643 0.000000742 -0.000000059 6 1 0.000000418 0.000001192 -0.000000016 7 1 -0.000000359 0.000000924 -0.000000067 8 1 -0.000000368 0.000000987 0.000000104 9 6 0.000000031 -0.000000243 -0.000000020 10 1 0.000000461 -0.000000878 0.000000067 11 1 0.000000276 -0.000000158 -0.000000018 12 1 0.000001011 -0.000000102 -0.000000004 13 6 -0.000000357 -0.000000994 0.000000133 14 1 -0.000001106 0.000000059 -0.000000074 15 1 -0.000001030 0.000000028 -0.000000036 16 1 -0.000001007 -0.000000668 -0.000000021 17 15 -0.000000455 0.000000549 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001192 RMS 0.000000530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000334 RMS 0.000000097 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00117 0.00172 0.00173 0.00173 0.02968 Eigenvalues --- 0.02977 0.02980 0.03894 0.03894 0.03895 Eigenvalues --- 0.03958 0.03959 0.04408 0.04408 0.04408 Eigenvalues --- 0.07255 0.07258 0.11496 0.11496 0.11499 Eigenvalues --- 0.11701 0.11708 0.11709 0.11741 0.14102 Eigenvalues --- 0.14105 0.14108 0.15772 0.15774 0.22373 Eigenvalues --- 0.22373 0.22385 0.23070 0.34502 0.34503 Eigenvalues --- 0.34506 0.34506 0.34508 0.34586 0.34588 Eigenvalues --- 0.34588 0.34973 0.34973 0.34973 0.35001 Angle between quadratic step and forces= 76.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001368 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 (Linear) (Quad) (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 3.43246 0.00000 0.00000 0.00000 0.00000 3.43246 R5 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 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 3.43249 0.00000 0.00000 0.00000 0.00000 3.43249 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 3.43246 0.00000 0.00000 0.00000 0.00000 3.43246 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 0.00000 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 1.91853 0.00000 0.00000 0.00000 0.00000 1.91853 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 1.91866 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 1.91858 0.00000 0.00000 0.00000 0.00000 1.91858 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 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 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 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 D1 -3.14105 0.00000 0.00000 0.00003 0.00003 -3.14103 D2 -1.04684 0.00000 0.00000 0.00003 0.00003 -1.04681 D3 1.04773 0.00000 0.00000 0.00002 0.00002 1.04776 D4 -1.04667 0.00000 0.00000 0.00002 0.00002 -1.04664 D5 1.04755 0.00000 0.00000 0.00003 0.00003 1.04758 D6 -3.14106 0.00000 0.00000 0.00002 0.00002 -3.14104 D7 1.04767 0.00000 0.00000 0.00003 0.00003 1.04770 D8 -3.14129 0.00000 0.00000 0.00003 0.00003 -3.14126 D9 -1.04673 0.00000 0.00000 0.00003 0.00003 -1.04670 D10 1.04712 0.00000 0.00000 0.00002 0.00002 1.04714 D11 -1.04715 0.00000 0.00000 0.00002 0.00002 -1.04714 D12 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D13 3.14150 0.00000 0.00000 0.00002 0.00002 3.14152 D14 1.04723 0.00000 0.00000 0.00002 0.00002 1.04724 D15 -1.04723 0.00000 0.00000 0.00002 0.00002 -1.04721 D16 -1.04726 0.00000 0.00000 0.00002 0.00002 -1.04724 D17 -3.14153 0.00000 0.00000 0.00002 0.00002 -3.14152 D18 1.04720 0.00000 0.00000 0.00002 0.00002 1.04721 D19 1.04680 0.00000 0.00000 0.00001 0.00001 1.04681 D20 3.14102 0.00000 0.00000 0.00001 0.00001 3.14103 D21 -1.04777 0.00000 0.00000 0.00001 0.00001 -1.04776 D22 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D23 -1.04771 0.00000 0.00000 0.00001 0.00001 -1.04770 D24 1.04669 0.00000 0.00000 0.00001 0.00001 1.04670 D25 -1.04759 0.00000 0.00000 0.00001 0.00001 -1.04758 D26 1.04663 0.00000 0.00000 0.00001 0.00001 1.04664 D27 3.14103 0.00000 0.00000 0.00001 0.00001 3.14104 D28 1.04713 0.00000 0.00000 0.00002 0.00002 1.04715 D29 -1.04721 0.00000 0.00000 0.00002 0.00002 -1.04719 D30 -3.14155 0.00000 0.00000 0.00002 0.00002 -3.14154 D31 3.14152 0.00000 0.00000 0.00002 0.00002 3.14154 D32 1.04718 0.00000 0.00000 0.00002 0.00002 1.04719 D33 -1.04716 0.00000 0.00000 0.00002 0.00002 -1.04715 D34 -1.04727 0.00000 0.00000 0.00002 0.00002 -1.04725 D35 3.14158 0.00000 0.00000 0.00002 0.00002 3.14159 D36 1.04724 0.00000 0.00000 0.00001 0.00001 1.04725 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000045 0.000060 YES RMS Displacement 0.000014 0.000040 YES Predicted change in Energy=-1.140042D-11 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) 109.0106 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0117 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9308 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0092 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9247 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9288 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0111 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0111 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9238 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0103 -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) 109.0117 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0105 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9309 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0092 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9288 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9247 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0115 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0097 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9268 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0097 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9268 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9313 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4658 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4709 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4767 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4659 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4714 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4767 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -179.9692 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -59.9792 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 60.0306 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -59.9695 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 60.0204 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -179.9697 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 60.0272 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -179.9828 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -59.973 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9956 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -59.9975 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -180.001 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9946 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 60.0016 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0019 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0035 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) -179.9965 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.0 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9772 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 179.9671 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0327 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 179.9809 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0292 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.971 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0225 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 59.9674 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9676 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 59.9961 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0008 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -179.9976 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 179.9957 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 59.9989 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -59.998 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -60.0041 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 179.9991 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 25 15:05:57 2013.