Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3976. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Nov-2014 ****************************************** %NoSave %chk=\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\PJM_PCH34_OPT1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity integral=grid=ul trafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=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=2,6=9,38=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=15,26=4/3(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=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-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; ------ p+ opt ------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.18361 0.97458 -0.97393 H 1.68224 1.70542 -0.33165 H 1.93634 0.31508 -1.41409 H 0.66061 1.50303 -1.77547 C -0.82119 -1.20902 -1.07848 H -0.07892 -1.87976 -1.51942 H -1.53575 -1.80001 -0.49933 H -1.3544 -0.69139 -1.88037 C 0.88143 -0.87273 1.32687 H 1.37891 -0.15157 1.98087 H 0.17554 -1.46205 1.91824 H 1.63232 -1.54172 0.89802 C -1.24383 1.10714 0.72552 H -1.77904 1.63668 -0.06722 H -1.96061 0.52782 1.31364 H -0.75739 1.83838 1.37665 P 0. 0.00002 0.00002 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) 109.0106 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.0125 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.9293 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.0119 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.9295 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.922 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.0117 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.0123 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.9314 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.0079 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.9238 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.9286 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.0128 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.0112 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.9287 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.0126 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.927 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.9236 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.0116 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.0084 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.9278 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.0101 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.928 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.9299 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4731 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4683 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4729 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4693 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4682 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4755 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 179.9806 estimate D2E/DX2 ! ! D2 D(2,1,17,9) -60.0224 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 59.9821 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -60.0177 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 59.9794 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 179.9839 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 59.9812 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 179.9782 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -60.0173 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 60.0017 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -59.9947 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -179.997 estimate D2E/DX2 ! ! D13 D(7,5,17,1) -179.9974 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 60.0062 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -59.9961 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0029 estimate D2E/DX2 ! ! D17 D(8,5,17,9) -179.9994 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 59.9983 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9932 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9926 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0097 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.9958 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0048 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9929 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0052 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.9942 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9919 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 59.9912 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.0103 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 179.9913 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 179.9922 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 59.9908 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0077 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.0072 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 179.9913 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.9929 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183606 0.974583 -0.973928 2 1 0 1.682239 1.705418 -0.331654 3 1 0 1.936341 0.315080 -1.414092 4 1 0 0.660610 1.503031 -1.775472 5 6 0 -0.821186 -1.209023 -1.078476 6 1 0 -0.078922 -1.879757 -1.519421 7 1 0 -1.535754 -1.800009 -0.499330 8 1 0 -1.354404 -0.691394 -1.880369 9 6 0 0.881428 -0.872729 1.326869 10 1 0 1.378907 -0.151565 1.980870 11 1 0 0.175543 -1.462049 1.918242 12 1 0 1.632315 -1.541721 0.898023 13 6 0 -1.243831 1.107144 0.725516 14 1 0 -1.779039 1.636676 -0.067222 15 1 0 -1.960607 0.527816 1.313636 16 1 0 -0.757390 1.838376 1.376651 17 15 0 0.000004 0.000017 0.000017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093284 0.000000 3 H 1.093297 1.780247 0.000000 4 H 1.093277 1.780252 1.780256 0.000000 5 C 2.966185 3.913930 3.168514 3.168085 0.000000 6 H 3.168406 4.167248 2.981558 3.472135 1.093285 7 H 3.913888 4.761472 4.167233 4.166849 1.093290 8 H 3.168376 4.167065 3.472666 2.981071 1.093295 9 C 2.966065 3.168413 3.168059 3.913760 2.966087 10 H 3.168151 2.981302 3.471924 4.166983 3.913850 11 H 3.913823 4.167135 4.166899 4.761356 3.168250 12 H 3.168174 3.472536 2.980942 4.166809 3.168107 13 C 2.966165 3.168190 3.913922 3.168369 2.966083 14 H 3.168241 3.472045 4.167100 2.981252 3.168299 15 H 3.913902 4.167020 4.761508 4.167063 3.168137 16 H 3.168411 2.981237 4.167117 3.472616 3.913868 17 P 1.816387 2.418329 2.418340 2.418225 1.816391 6 7 8 9 10 6 H 0.000000 7 H 1.780254 0.000000 8 H 1.780265 1.780220 0.000000 9 C 3.168240 3.168220 3.913848 0.000000 10 H 4.167007 4.167014 4.761467 1.093289 0.000000 11 H 3.472284 2.981176 4.167024 1.093295 1.780274 12 H 2.981046 3.472171 4.166894 1.093293 1.780255 13 C 3.913864 3.168123 3.168217 2.966184 3.168441 14 H 4.167083 3.472277 2.981229 3.913910 4.167146 15 H 4.166936 2.980959 3.472121 3.168417 3.472623 16 H 4.761519 4.166893 4.167054 3.168327 2.981394 17 P 2.418361 2.418263 2.418330 1.816351 2.418291 11 12 13 14 15 11 H 0.000000 12 H 1.780275 0.000000 13 C 3.168276 3.913880 0.000000 14 H 4.167080 4.761433 1.093291 0.000000 15 H 2.981316 4.167110 1.093286 1.780255 0.000000 16 H 3.472246 4.167113 1.093299 1.780230 1.780244 17 P 2.418272 2.418225 1.816371 2.418299 2.418297 16 17 16 H 0.000000 17 P 2.418332 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): 3.3091715 3.3090552 3.3089197 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6815216334 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.827011416 A.U. after 12 cycles NFock= 12 Conv=0.25D-09 -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 -4.96980 -4.96980 -4.96980 -0.99275 Alpha occ. eigenvalues -- -0.89086 -0.89086 -0.89085 -0.73300 -0.63376 Alpha occ. eigenvalues -- -0.63375 -0.63375 -0.60227 -0.60226 -0.57877 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53929 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11004 -0.11004 -0.11002 -0.10154 -0.05098 Alpha virt. eigenvalues -- -0.04128 -0.04128 -0.03824 -0.03824 -0.03824 Alpha virt. eigenvalues -- 0.00637 0.00638 0.00638 0.02557 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19722 0.19723 0.19723 0.24760 Alpha virt. eigenvalues -- 0.24761 0.29674 0.43578 0.43579 0.43579 Alpha virt. eigenvalues -- 0.46736 0.46737 0.46740 0.47404 0.56966 Alpha virt. eigenvalues -- 0.56966 0.57688 0.57689 0.57692 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68547 0.69736 0.69737 0.69738 Alpha virt. eigenvalues -- 0.71106 0.71621 0.71621 0.71622 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81615 0.81616 0.81617 1.09568 Alpha virt. eigenvalues -- 1.09569 1.09574 1.22825 1.22825 1.22826 Alpha virt. eigenvalues -- 1.23840 1.30724 1.30725 1.50576 1.50579 Alpha virt. eigenvalues -- 1.50580 1.75112 1.85231 1.85231 1.85232 Alpha virt. eigenvalues -- 1.85329 1.87433 1.87433 1.88006 1.88006 Alpha virt. eigenvalues -- 1.88007 1.93272 1.93273 1.93273 1.96538 Alpha virt. eigenvalues -- 1.96539 1.96541 2.14682 2.14682 2.14683 Alpha virt. eigenvalues -- 2.19108 2.19110 2.19111 2.19410 2.19411 Alpha virt. eigenvalues -- 2.41965 2.47506 2.47509 2.47510 2.61136 Alpha virt. eigenvalues -- 2.61137 2.65367 2.65367 2.65368 2.67388 Alpha virt. eigenvalues -- 2.67389 2.67389 2.95829 3.00655 3.00656 Alpha virt. eigenvalues -- 3.00657 3.22459 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 4.27343 4.27345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135728 0.377515 0.377517 0.377515 -0.032265 -0.001794 2 H 0.377515 0.484054 -0.016362 -0.016359 0.001668 0.000006 3 H 0.377517 -0.016362 0.484052 -0.016359 -0.001794 0.000784 4 H 0.377515 -0.016359 -0.016359 0.484063 -0.001796 -0.000137 5 C -0.032265 0.001668 -0.001794 -0.001796 5.135747 0.377515 6 H -0.001794 0.000006 0.000784 -0.000137 0.377515 0.484048 7 H 0.001668 -0.000029 0.000006 0.000006 0.377514 -0.016360 8 H -0.001795 0.000006 -0.000137 0.000785 0.377514 -0.016359 9 C -0.032273 -0.001794 -0.001796 0.001669 -0.032270 -0.001795 10 H -0.001795 0.000785 -0.000138 0.000006 0.001668 0.000006 11 H 0.001669 0.000006 0.000006 -0.000029 -0.001795 -0.000137 12 H -0.001796 -0.000137 0.000785 0.000006 -0.001796 0.000785 13 C -0.032265 -0.001795 0.001668 -0.001795 -0.032270 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 -0.001796 0.000006 16 H -0.001795 0.000785 0.000006 -0.000137 0.001668 -0.000029 17 P 0.345288 -0.021434 -0.021433 -0.021439 0.345288 -0.021433 7 8 9 10 11 12 1 C 0.001668 -0.001795 -0.032273 -0.001795 0.001669 -0.001796 2 H -0.000029 0.000006 -0.001794 0.000785 0.000006 -0.000137 3 H 0.000006 -0.000137 -0.001796 -0.000138 0.000006 0.000785 4 H 0.000006 0.000785 0.001669 0.000006 -0.000029 0.000006 5 C 0.377514 0.377514 -0.032270 0.001668 -0.001795 -0.001796 6 H -0.016360 -0.016359 -0.001795 0.000006 -0.000137 0.000785 7 H 0.484063 -0.016363 -0.001795 0.000006 0.000785 -0.000137 8 H -0.016363 0.484058 0.001668 -0.000029 0.000006 0.000006 9 C -0.001795 0.001668 5.135723 0.377516 0.377514 0.377514 10 H 0.000006 -0.000029 0.377516 0.484052 -0.016358 -0.016360 11 H 0.000785 0.000006 0.377514 -0.016358 0.484057 -0.016358 12 H -0.000137 0.000006 0.377514 -0.016360 -0.016358 0.484057 13 C -0.001796 -0.001795 -0.032264 -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 -0.001795 0.000785 -0.000137 0.000006 17 P -0.021435 -0.021434 0.345293 -0.021437 -0.021437 -0.021436 13 14 15 16 17 1 C -0.032265 -0.001795 0.001668 -0.001795 0.345288 2 H -0.001795 -0.000137 0.000006 0.000785 -0.021434 3 H 0.001668 0.000006 -0.000029 0.000006 -0.021433 4 H -0.001795 0.000785 0.000006 -0.000137 -0.021439 5 C -0.032270 -0.001795 -0.001796 0.001668 0.345288 6 H 0.001668 0.000006 0.000006 -0.000029 -0.021433 7 H -0.001796 -0.000137 0.000785 0.000006 -0.021435 8 H -0.001795 0.000785 -0.000137 0.000006 -0.021434 9 C -0.032264 0.001668 -0.001795 -0.001795 0.345293 10 H -0.001794 0.000006 -0.000137 0.000785 -0.021437 11 H -0.001795 0.000006 0.000785 -0.000137 -0.021437 12 H 0.001668 -0.000029 0.000006 0.000006 -0.021436 13 C 5.135744 0.377513 0.377514 0.377516 0.345286 14 H 0.377513 0.484053 -0.016360 -0.016361 -0.021433 15 H 0.377514 -0.016360 0.484053 -0.016360 -0.021433 16 H 0.377516 -0.016361 -0.016360 0.484054 -0.021435 17 P 0.345286 -0.021433 -0.021433 -0.021435 13.150682 Mulliken charges: 1 1 C -0.510994 2 H 0.193219 3 H 0.193218 4 H 0.193213 5 C -0.511006 6 H 0.193221 7 H 0.193215 8 H 0.193216 9 C -0.510989 10 H 0.193219 11 H 0.193216 12 H 0.193217 13 C -0.511009 14 H 0.193222 15 H 0.193220 16 H 0.193220 17 P 0.725383 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068656 5 C 0.068645 9 C 0.068663 13 C 0.068653 17 P 0.725383 Electronic spatial extent (au): = 603.1035 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2634 YY= -31.2641 ZZ= -31.2648 XY= -0.0001 XZ= -0.0001 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0007 YY= 0.0000 ZZ= -0.0007 XY= -0.0001 XZ= -0.0001 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0577 YYY= -0.0635 ZZZ= 0.2321 XYY= -0.3998 XXY= 0.6817 XXZ= 0.0265 XZZ= 0.4571 YZZ= -0.6171 YYZ= -0.2583 XYZ= -1.8123 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -245.4532 YYYY= -246.1567 ZZZZ= -244.8978 XXXY= -1.0821 XXXZ= -3.6826 YYYX= 0.6658 YYYZ= 2.7111 ZZZX= 3.7205 ZZZY= -2.4439 XXYY= -74.4824 XXZZ= -75.7237 YYZZ= -75.0075 XXYZ= -0.2621 YYXZ= -0.0394 ZZXY= 0.4152 N-N= 2.626815216334D+02 E-N=-1.693580203672D+03 KE= 4.978543336033D+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 -0.000009595 -0.000018159 -0.000003270 2 1 0.000004852 0.000008555 -0.000001663 3 1 -0.000014906 -0.000006259 0.000002932 4 1 0.000006487 0.000005846 -0.000012839 5 6 -0.000019400 0.000008774 0.000004076 6 1 0.000001168 -0.000007107 -0.000009789 7 1 0.000000041 -0.000000115 -0.000000720 8 1 0.000003690 0.000004143 0.000006600 9 6 -0.000006128 -0.000004920 -0.000003454 10 1 0.000000896 -0.000004737 0.000003937 11 1 0.000013470 -0.000003399 0.000002825 12 1 -0.000004582 -0.000001245 0.000001374 13 6 0.000014782 0.000012574 0.000004304 14 1 -0.000005107 0.000003560 0.000004231 15 1 -0.000005743 0.000000736 0.000000468 16 1 0.000007551 -0.000008797 -0.000004054 17 15 0.000012525 0.000010549 0.000005041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019400 RMS 0.000007674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020573 RMS 0.000006301 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 0.00947 0.00948 0.00948 0.05320 Eigenvalues --- 0.05321 0.05321 0.06102 0.06102 0.06102 Eigenvalues --- 0.06102 0.06103 0.06103 0.06103 0.06103 Eigenvalues --- 0.14691 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 --- 0.24867 0.24868 0.24870 0.34434 0.34434 Eigenvalues --- 0.34435 0.34435 0.34435 0.34435 0.34435 Eigenvalues --- 0.34435 0.34436 0.34436 0.34436 0.34437 RFO step: Lambda=-2.47516988D-08 EMin= 9.47424818D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012867 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06601 0.00001 0.00000 0.00003 0.00003 2.06603 R2 2.06603 -0.00001 0.00000 -0.00003 -0.00003 2.06600 R3 2.06599 0.00001 0.00000 0.00003 0.00003 2.06602 R4 3.43247 -0.00001 0.00000 -0.00002 -0.00002 3.43245 R5 2.06601 0.00001 0.00000 0.00004 0.00004 2.06605 R6 2.06602 0.00000 0.00000 -0.00001 -0.00001 2.06601 R7 2.06603 -0.00001 0.00000 -0.00002 -0.00002 2.06601 R8 3.43248 0.00000 0.00000 0.00001 0.00001 3.43249 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06603 -0.00001 0.00000 -0.00001 -0.00001 2.06601 R11 2.06603 0.00000 0.00000 -0.00001 -0.00001 2.06601 R12 3.43241 0.00001 0.00000 0.00005 0.00005 3.43245 R13 2.06602 0.00000 0.00000 0.00001 0.00001 2.06603 R14 2.06601 0.00001 0.00000 0.00002 0.00002 2.06603 R15 2.06603 -0.00001 0.00000 -0.00003 -0.00003 2.06601 R16 3.43244 0.00000 0.00000 0.00000 0.00000 3.43244 A1 1.90259 0.00001 0.00000 0.00003 0.00003 1.90263 A2 1.90263 -0.00001 0.00000 -0.00003 -0.00003 1.90260 A3 1.91863 0.00001 0.00000 0.00006 0.00006 1.91869 A4 1.90262 0.00000 0.00000 -0.00004 -0.00004 1.90258 A5 1.91863 -0.00002 0.00000 -0.00014 -0.00014 1.91849 A6 1.91850 0.00002 0.00000 0.00012 0.00012 1.91862 A7 1.90261 0.00000 0.00000 -0.00001 -0.00001 1.90261 A8 1.90262 0.00000 0.00000 -0.00003 -0.00003 1.90259 A9 1.91866 0.00001 0.00000 0.00003 0.00003 1.91869 A10 1.90255 0.00000 0.00000 0.00003 0.00003 1.90258 A11 1.91853 0.00001 0.00000 0.00005 0.00005 1.91858 A12 1.91862 -0.00001 0.00000 -0.00007 -0.00007 1.91854 A13 1.90263 -0.00001 0.00000 -0.00006 -0.00006 1.90258 A14 1.90260 0.00000 0.00000 -0.00001 -0.00001 1.90259 A15 1.91862 0.00000 0.00000 0.00002 0.00002 1.91864 A16 1.90263 -0.00001 0.00000 -0.00006 -0.00006 1.90257 A17 1.91859 0.00002 0.00000 0.00010 0.00010 1.91869 A18 1.91853 0.00000 0.00000 0.00000 0.00000 1.91852 A19 1.90261 -0.00001 0.00000 -0.00006 -0.00006 1.90255 A20 1.90256 0.00000 0.00000 0.00003 0.00003 1.90259 A21 1.91860 0.00001 0.00000 0.00006 0.00006 1.91866 A22 1.90259 0.00000 0.00000 0.00003 0.00003 1.90261 A23 1.91861 0.00000 0.00000 0.00001 0.00001 1.91861 A24 1.91864 -0.00001 0.00000 -0.00006 -0.00006 1.91857 A25 1.91067 -0.00001 0.00000 -0.00011 -0.00011 1.91055 A26 1.91058 0.00000 0.00000 0.00004 0.00004 1.91062 A27 1.91066 0.00000 0.00000 0.00003 0.00003 1.91069 A28 1.91060 0.00000 0.00000 0.00003 0.00003 1.91063 A29 1.91058 0.00000 0.00000 0.00001 0.00001 1.91059 A30 1.91071 0.00000 0.00000 0.00001 0.00001 1.91072 D1 3.14125 0.00000 0.00000 -0.00010 -0.00010 3.14115 D2 -1.04759 0.00000 0.00000 -0.00011 -0.00011 -1.04770 D3 1.04689 0.00000 0.00000 -0.00006 -0.00006 1.04683 D4 -1.04751 0.00000 0.00000 -0.00011 -0.00011 -1.04762 D5 1.04684 0.00000 0.00000 -0.00013 -0.00013 1.04671 D6 3.14131 0.00000 0.00000 -0.00007 -0.00007 3.14124 D7 1.04687 0.00000 0.00000 -0.00018 -0.00018 1.04669 D8 3.14121 0.00000 0.00000 -0.00019 -0.00019 3.14102 D9 -1.04750 0.00000 0.00000 -0.00013 -0.00013 -1.04763 D10 1.04723 0.00000 0.00000 -0.00012 -0.00012 1.04711 D11 -1.04711 0.00000 0.00000 -0.00011 -0.00011 -1.04722 D12 -3.14154 0.00000 0.00000 -0.00015 -0.00015 3.14150 D13 -3.14155 0.00000 0.00000 -0.00008 -0.00008 3.14156 D14 1.04730 0.00000 0.00000 -0.00007 -0.00007 1.04723 D15 -1.04713 0.00000 0.00000 -0.00011 -0.00011 -1.04724 D16 -1.04725 0.00000 0.00000 -0.00005 -0.00005 -1.04730 D17 -3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14156 D18 1.04717 0.00000 0.00000 -0.00008 -0.00008 1.04709 D19 1.04708 0.00001 0.00000 0.00019 0.00019 1.04727 D20 3.14146 0.00000 0.00000 0.00009 0.00009 3.14155 D21 -1.04737 0.00000 0.00000 0.00012 0.00012 -1.04725 D22 3.14152 0.00001 0.00000 0.00020 0.00020 -3.14147 D23 -1.04728 0.00000 0.00000 0.00010 0.00010 -1.04718 D24 1.04707 0.00000 0.00000 0.00013 0.00013 1.04721 D25 -1.04729 0.00001 0.00000 0.00019 0.00019 -1.04710 D26 1.04710 0.00000 0.00000 0.00009 0.00009 1.04719 D27 3.14145 0.00000 0.00000 0.00012 0.00012 3.14158 D28 1.04704 0.00000 0.00000 -0.00014 -0.00014 1.04690 D29 -1.04738 0.00000 0.00000 -0.00002 -0.00002 -1.04740 D30 3.14144 0.00000 0.00000 -0.00007 -0.00007 3.14137 D31 3.14146 -0.00001 0.00000 -0.00017 -0.00017 3.14129 D32 1.04704 0.00000 0.00000 -0.00006 -0.00006 1.04698 D33 -1.04733 0.00000 0.00000 -0.00010 -0.00010 -1.04743 D34 -1.04732 -0.00001 0.00000 -0.00017 -0.00017 -1.04749 D35 3.14144 0.00000 0.00000 -0.00006 -0.00006 3.14138 D36 1.04707 0.00000 0.00000 -0.00010 -0.00010 1.04697 Item Value Threshold Converged? Maximum Force 0.000021 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000387 0.000060 NO RMS Displacement 0.000129 0.000040 NO Predicted change in Energy=-1.237598D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183552 0.974534 -0.973978 2 1 0 1.682199 1.705487 -0.331825 3 1 0 1.936239 0.314897 -1.413987 4 1 0 0.660657 1.502875 -1.775677 5 6 0 -0.821170 -1.208971 -1.078492 6 1 0 -0.078888 -1.879634 -1.519564 7 1 0 -1.535699 -1.800063 -0.499414 8 1 0 -1.354389 -0.691249 -1.880312 9 6 0 0.881433 -0.872723 1.326932 10 1 0 1.378820 -0.151572 1.981021 11 1 0 0.175660 -1.462184 1.918284 12 1 0 1.632401 -1.541612 0.898086 13 6 0 -1.243848 1.107166 0.725547 14 1 0 -1.779039 1.636777 -0.067156 15 1 0 -1.960696 0.527830 1.313588 16 1 0 -0.757367 1.838299 1.376740 17 15 0 -0.000007 0.000038 0.000066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093298 0.000000 3 H 1.093282 1.780267 0.000000 4 H 1.093291 1.780255 1.780231 0.000000 5 C 2.966063 3.913877 3.168286 3.167962 0.000000 6 H 3.168232 4.167162 2.981249 3.471870 1.093305 7 H 3.913812 4.761495 4.166996 4.166800 1.093286 8 H 3.168189 4.166896 3.472466 2.980862 1.093285 9 C 2.966112 3.168576 3.167916 3.913872 2.966141 10 H 3.168322 2.981605 3.471943 4.167221 3.913908 11 H 3.913901 4.167348 4.166735 4.761527 3.168353 12 H 3.168135 3.472581 2.980708 4.166797 3.168205 13 C 2.966184 3.168245 3.913853 3.168571 2.966092 14 H 3.168254 3.472022 4.167086 2.981457 3.168373 15 H 3.913923 4.167126 4.761418 4.167224 3.168129 16 H 3.168459 2.981328 4.167064 3.472900 3.913834 17 P 1.816374 2.418372 2.418207 2.418317 1.816397 6 7 8 9 10 6 H 0.000000 7 H 1.780263 0.000000 8 H 1.780253 1.780230 0.000000 9 C 3.168379 3.168285 3.913854 0.000000 10 H 4.167158 4.167074 4.761468 1.093291 0.000000 11 H 3.472443 2.981305 4.167100 1.093287 1.780234 12 H 2.981241 3.472270 4.166956 1.093286 1.780243 13 C 3.913902 3.168231 3.168125 2.966217 3.168442 14 H 4.167150 3.472452 2.981202 3.913973 4.167169 15 H 4.166993 2.981053 3.471995 3.168505 3.472667 16 H 4.761506 4.166946 4.166946 3.168247 2.981281 17 P 2.418400 2.418304 2.418274 1.816376 2.418333 11 12 13 14 15 11 H 0.000000 12 H 1.780227 0.000000 13 C 3.168467 3.913898 0.000000 14 H 4.167299 4.761488 1.093296 0.000000 15 H 2.981582 4.167202 1.093294 1.780229 0.000000 16 H 3.472319 4.167002 1.093285 1.780242 1.780258 17 P 2.418370 2.418239 1.816369 2.418344 2.418306 16 17 16 H 0.000000 17 P 2.418271 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): 3.3091383 3.3090174 3.3089226 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6807280697 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\PJM_PCH34_OPT1.chk" B after Tr= -0.000015 0.000016 0.000030 Rot= 1.000000 0.000002 -0.000001 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011433 A.U. after 7 cycles NFock= 7 Conv=0.25D-09 -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 -0.000002449 -0.000004072 0.000000808 2 1 0.000002634 -0.000000703 -0.000005751 3 1 -0.000001116 -0.000006073 -0.000002074 4 1 0.000001454 -0.000002442 -0.000001936 5 6 -0.000005905 -0.000000502 0.000002932 6 1 -0.000005543 0.000001003 -0.000002082 7 1 -0.000002045 0.000000712 0.000000270 8 1 -0.000002974 0.000004891 0.000002045 9 6 -0.000000454 0.000003022 -0.000004005 10 1 0.000001712 -0.000002238 -0.000000114 11 1 0.000001130 -0.000002063 -0.000000929 12 1 0.000000147 -0.000002277 -0.000003521 13 6 0.000004706 0.000002789 0.000003472 14 1 0.000002252 0.000002682 0.000003541 15 1 0.000000867 0.000003142 0.000001470 16 1 0.000006288 -0.000000508 0.000002267 17 15 -0.000000703 0.000002638 0.000003607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006288 RMS 0.000002943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005863 RMS 0.000002025 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.64D-08 DEPred=-1.24D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 7.93D-04 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00669 0.00947 0.00948 0.00948 0.04912 Eigenvalues --- 0.05320 0.05469 0.05920 0.06102 0.06102 Eigenvalues --- 0.06102 0.06102 0.06103 0.06103 0.06118 Eigenvalues --- 0.12808 0.14744 0.15530 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17751 0.24807 Eigenvalues --- 0.24867 0.24868 0.25760 0.34385 0.34434 Eigenvalues --- 0.34435 0.34435 0.34435 0.34435 0.34435 Eigenvalues --- 0.34435 0.34436 0.34436 0.34436 0.36565 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.48743 -0.48743 Iteration 1 RMS(Cart)= 0.00015362 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06603 0.00000 0.00001 -0.00001 0.00000 2.06604 R2 2.06600 0.00000 -0.00001 0.00001 0.00000 2.06601 R3 2.06602 0.00000 0.00001 -0.00001 0.00000 2.06602 R4 3.43245 0.00000 -0.00001 -0.00001 -0.00002 3.43243 R5 2.06605 0.00000 0.00002 -0.00001 0.00001 2.06606 R6 2.06601 0.00000 0.00000 0.00000 -0.00001 2.06600 R7 2.06601 0.00000 -0.00001 0.00001 0.00000 2.06601 R8 3.43249 0.00000 0.00001 0.00001 0.00001 3.43250 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06601 0.00000 -0.00001 0.00000 0.00000 2.06601 R11 2.06601 0.00000 -0.00001 0.00001 0.00000 2.06601 R12 3.43245 0.00000 0.00002 -0.00003 -0.00001 3.43245 R13 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R14 2.06603 0.00000 0.00001 0.00000 0.00001 2.06603 R15 2.06601 0.00000 -0.00001 0.00001 -0.00001 2.06600 R16 3.43244 0.00000 0.00000 0.00000 0.00000 3.43244 A1 1.90263 0.00000 0.00002 -0.00001 0.00001 1.90264 A2 1.90260 0.00000 -0.00002 0.00000 -0.00002 1.90258 A3 1.91869 0.00001 0.00003 0.00005 0.00008 1.91877 A4 1.90258 0.00000 -0.00002 -0.00001 -0.00002 1.90255 A5 1.91849 -0.00001 -0.00007 -0.00002 -0.00009 1.91840 A6 1.91862 0.00000 0.00006 -0.00002 0.00004 1.91866 A7 1.90261 0.00000 0.00000 0.00000 -0.00001 1.90260 A8 1.90259 0.00000 -0.00002 -0.00001 -0.00003 1.90257 A9 1.91869 0.00000 0.00001 0.00000 0.00001 1.91870 A10 1.90258 0.00000 0.00002 0.00001 0.00003 1.90261 A11 1.91858 0.00000 0.00002 0.00004 0.00006 1.91864 A12 1.91854 0.00000 -0.00003 -0.00003 -0.00007 1.91848 A13 1.90258 0.00000 -0.00003 0.00001 -0.00002 1.90256 A14 1.90259 0.00000 -0.00001 0.00001 0.00000 1.90259 A15 1.91864 0.00000 0.00001 0.00000 0.00002 1.91866 A16 1.90257 0.00000 -0.00003 0.00001 -0.00002 1.90255 A17 1.91869 0.00000 0.00005 -0.00002 0.00003 1.91873 A18 1.91852 0.00000 0.00000 -0.00001 -0.00001 1.91851 A19 1.90255 0.00000 -0.00003 -0.00001 -0.00003 1.90252 A20 1.90259 0.00000 0.00001 0.00001 0.00002 1.90261 A21 1.91866 0.00000 0.00003 0.00000 0.00002 1.91868 A22 1.90261 0.00000 0.00001 0.00000 0.00001 1.90263 A23 1.91861 0.00000 0.00000 0.00000 0.00001 1.91862 A24 1.91857 0.00000 -0.00003 0.00000 -0.00003 1.91854 A25 1.91055 -0.00001 -0.00005 -0.00005 -0.00010 1.91045 A26 1.91062 0.00000 0.00002 -0.00004 -0.00002 1.91060 A27 1.91069 0.00000 0.00001 0.00005 0.00006 1.91076 A28 1.91063 0.00000 0.00001 0.00002 0.00004 1.91066 A29 1.91059 0.00000 0.00000 0.00002 0.00002 1.91061 A30 1.91072 0.00000 0.00001 -0.00001 0.00000 1.91072 D1 3.14115 0.00000 -0.00005 -0.00011 -0.00016 3.14100 D2 -1.04770 0.00000 -0.00006 -0.00013 -0.00018 -1.04789 D3 1.04683 0.00000 -0.00003 -0.00013 -0.00016 1.04667 D4 -1.04762 0.00000 -0.00006 -0.00010 -0.00015 -1.04777 D5 1.04671 0.00000 -0.00006 -0.00012 -0.00018 1.04653 D6 3.14124 0.00000 -0.00003 -0.00012 -0.00016 3.14108 D7 1.04669 0.00000 -0.00009 -0.00013 -0.00021 1.04648 D8 3.14102 0.00000 -0.00009 -0.00015 -0.00024 3.14078 D9 -1.04763 0.00000 -0.00006 -0.00015 -0.00022 -1.04785 D10 1.04711 0.00000 -0.00006 -0.00014 -0.00020 1.04690 D11 -1.04722 0.00000 -0.00005 -0.00009 -0.00014 -1.04736 D12 3.14150 0.00000 -0.00007 -0.00010 -0.00017 3.14132 D13 3.14156 0.00000 -0.00004 -0.00013 -0.00017 3.14139 D14 1.04723 0.00000 -0.00003 -0.00007 -0.00010 1.04713 D15 -1.04724 0.00000 -0.00005 -0.00008 -0.00014 -1.04737 D16 -1.04730 0.00000 -0.00003 -0.00011 -0.00014 -1.04744 D17 3.14156 0.00000 -0.00002 -0.00005 -0.00007 3.14149 D18 1.04709 0.00000 -0.00004 -0.00007 -0.00011 1.04698 D19 1.04727 0.00000 0.00009 0.00017 0.00026 1.04752 D20 3.14155 0.00000 0.00004 0.00010 0.00014 -3.14149 D21 -1.04725 0.00000 0.00006 0.00013 0.00019 -1.04705 D22 -3.14147 0.00000 0.00010 0.00017 0.00027 -3.14120 D23 -1.04718 0.00000 0.00005 0.00010 0.00015 -1.04703 D24 1.04721 0.00000 0.00006 0.00014 0.00020 1.04741 D25 -1.04710 0.00000 0.00009 0.00016 0.00026 -1.04684 D26 1.04719 0.00000 0.00004 0.00010 0.00014 1.04733 D27 3.14158 0.00000 0.00006 0.00013 0.00019 -3.14142 D28 1.04690 0.00000 -0.00007 -0.00009 -0.00016 1.04674 D29 -1.04740 0.00000 -0.00001 -0.00008 -0.00009 -1.04749 D30 3.14137 0.00000 -0.00003 -0.00011 -0.00015 3.14122 D31 3.14129 0.00000 -0.00008 -0.00010 -0.00018 3.14110 D32 1.04698 0.00000 -0.00003 -0.00009 -0.00011 1.04687 D33 -1.04743 0.00000 -0.00005 -0.00012 -0.00017 -1.04760 D34 -1.04749 0.00000 -0.00008 -0.00010 -0.00018 -1.04768 D35 3.14138 0.00000 -0.00003 -0.00008 -0.00011 3.14127 D36 1.04697 0.00000 -0.00005 -0.00012 -0.00017 1.04680 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000501 0.000060 NO RMS Displacement 0.000154 0.000040 NO Predicted change in Energy=-5.131239D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183532 0.974448 -0.974013 2 1 0 1.682153 1.705557 -0.332014 3 1 0 1.936230 0.314695 -1.413832 4 1 0 0.660709 1.502609 -1.775880 5 6 0 -0.821172 -1.208926 -1.078507 6 1 0 -0.078863 -1.879473 -1.519724 7 1 0 -1.535629 -1.800159 -0.499491 8 1 0 -1.354438 -0.691114 -1.880235 9 6 0 0.881437 -0.872680 1.326965 10 1 0 1.378678 -0.151521 1.981160 11 1 0 0.175740 -1.462311 1.918234 12 1 0 1.632529 -1.541420 0.898103 13 6 0 -1.243864 1.107185 0.725608 14 1 0 -1.778988 1.636908 -0.067065 15 1 0 -1.960801 0.527836 1.313533 16 1 0 -0.757359 1.838202 1.376908 17 15 0 -0.000035 0.000058 0.000109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093301 0.000000 3 H 1.093283 1.780276 0.000000 4 H 1.093293 1.780248 1.780217 0.000000 5 C 2.965953 3.913834 3.168142 3.167763 0.000000 6 H 3.168013 4.167046 2.980970 3.471464 1.093311 7 H 3.913752 4.761535 4.166825 4.166695 1.093282 8 H 3.168064 4.166762 3.472417 2.980626 1.093284 9 C 2.966082 3.168700 3.167714 3.913868 2.966181 10 H 3.168428 2.981879 3.471914 4.167370 3.913950 11 H 3.913889 4.167527 4.166501 4.761556 3.168357 12 H 3.167966 3.472536 2.980342 4.166621 3.168309 13 C 2.966242 3.168310 3.913853 3.168786 2.966120 14 H 3.168271 3.471946 4.167118 2.981645 3.168469 15 H 3.913971 4.167250 4.761387 4.167370 3.168115 16 H 3.168590 2.981481 4.167100 3.473270 3.913837 17 P 1.816365 2.418426 2.418129 2.418342 1.816403 6 7 8 9 10 6 H 0.000000 7 H 1.780262 0.000000 8 H 1.780240 1.780244 0.000000 9 C 3.168508 3.168338 3.913852 0.000000 10 H 4.167305 4.167112 4.761455 1.093293 0.000000 11 H 3.472520 2.981328 4.167080 1.093286 1.780222 12 H 2.981447 3.472382 4.167031 1.093286 1.780245 13 C 3.913933 3.168382 3.168048 2.966210 3.168356 14 H 4.167203 3.472701 2.981194 3.913977 4.167081 15 H 4.167034 2.981173 3.471841 3.168588 3.472661 16 H 4.761506 4.167043 4.166885 3.168127 2.981069 17 P 2.418418 2.418354 2.418228 1.816372 2.418343 11 12 13 14 15 11 H 0.000000 12 H 1.780213 0.000000 13 C 3.168586 3.913886 0.000000 14 H 4.167437 4.761488 1.093296 0.000000 15 H 2.981804 4.167305 1.093298 1.780210 0.000000 16 H 3.472332 4.166853 1.093282 1.780254 1.780267 17 P 2.418392 2.418225 1.816367 2.418360 2.418313 16 17 16 H 0.000000 17 P 2.418240 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): 3.3091833 3.3091095 3.3087960 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6808301096 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\PJM_PCH34_OPT1.chk" B after Tr= -0.000021 0.000015 0.000031 Rot= 1.000000 0.000002 -0.000002 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011440 A.U. after 6 cycles NFock= 6 Conv=0.53D-09 -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 0.000002041 0.000000896 -0.000001506 2 1 0.000001324 -0.000004487 -0.000004366 3 1 0.000001993 -0.000003398 -0.000002882 4 1 -0.000001179 -0.000003724 0.000000404 5 6 -0.000001403 -0.000000629 0.000001513 6 1 -0.000006478 0.000003370 0.000001240 7 1 -0.000003818 0.000002220 0.000001888 8 1 -0.000006384 0.000002986 0.000001223 9 6 0.000002343 0.000000605 -0.000001211 10 1 0.000001833 -0.000001988 -0.000002868 11 1 -0.000002020 -0.000001363 -0.000001663 12 1 0.000000628 -0.000002062 -0.000003449 13 6 0.000001261 -0.000000107 0.000001706 14 1 0.000004900 0.000003796 0.000002797 15 1 0.000004407 0.000003177 0.000002493 16 1 0.000004718 0.000002518 0.000003526 17 15 -0.000004168 -0.000001810 0.000001154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006478 RMS 0.000002866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003723 RMS 0.000001320 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.78D-09 DEPred=-5.13D-09 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.07D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00381 0.00947 0.00948 0.00948 0.05114 Eigenvalues --- 0.05321 0.05475 0.06029 0.06102 0.06102 Eigenvalues --- 0.06102 0.06103 0.06103 0.06116 0.06133 Eigenvalues --- 0.13472 0.14743 0.15748 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16162 0.19700 0.24856 Eigenvalues --- 0.24867 0.24942 0.26128 0.34416 0.34434 Eigenvalues --- 0.34435 0.34435 0.34435 0.34435 0.34435 Eigenvalues --- 0.34436 0.34436 0.34436 0.34479 0.38939 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.80971 -1.09890 0.28919 Iteration 1 RMS(Cart)= 0.00013247 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06604 0.00000 0.00000 0.00000 -0.00001 2.06603 R2 2.06601 0.00000 0.00001 0.00000 0.00001 2.06601 R3 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R4 3.43243 0.00000 -0.00001 0.00001 0.00000 3.43243 R5 2.06606 0.00000 0.00000 0.00000 0.00000 2.06605 R6 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 R7 2.06601 0.00000 0.00000 0.00000 0.00001 2.06601 R8 3.43250 0.00000 0.00001 -0.00001 0.00000 3.43251 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R11 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R12 3.43245 0.00000 -0.00002 0.00001 -0.00001 3.43244 R13 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R14 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R15 2.06600 0.00000 0.00000 0.00000 0.00000 2.06601 R16 3.43244 0.00000 0.00000 0.00000 -0.00001 3.43243 A1 1.90264 0.00000 0.00000 0.00000 -0.00001 1.90263 A2 1.90258 0.00000 0.00000 0.00001 0.00000 1.90258 A3 1.91877 0.00000 0.00005 -0.00001 0.00004 1.91880 A4 1.90255 0.00000 -0.00001 0.00000 -0.00001 1.90255 A5 1.91840 0.00000 -0.00003 0.00001 -0.00003 1.91837 A6 1.91866 0.00000 0.00000 0.00000 0.00000 1.91866 A7 1.90260 0.00000 0.00000 0.00001 0.00001 1.90261 A8 1.90257 0.00000 -0.00001 0.00001 0.00000 1.90256 A9 1.91870 0.00000 0.00000 -0.00002 -0.00001 1.91869 A10 1.90261 0.00000 0.00001 -0.00001 0.00000 1.90261 A11 1.91864 0.00000 0.00003 0.00000 0.00003 1.91867 A12 1.91848 0.00000 -0.00003 0.00001 -0.00002 1.91846 A13 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A14 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A15 1.91866 0.00000 0.00001 -0.00001 0.00000 1.91865 A16 1.90255 0.00000 0.00000 0.00000 0.00000 1.90255 A17 1.91873 0.00000 0.00000 0.00000 0.00000 1.91873 A18 1.91851 0.00000 -0.00001 0.00001 0.00000 1.91851 A19 1.90252 0.00000 -0.00001 0.00001 0.00000 1.90252 A20 1.90261 0.00000 0.00001 -0.00001 0.00000 1.90261 A21 1.91868 0.00000 0.00000 0.00000 0.00001 1.91869 A22 1.90263 0.00000 0.00000 0.00000 0.00000 1.90263 A23 1.91862 0.00000 0.00000 -0.00001 -0.00001 1.91861 A24 1.91854 0.00000 -0.00001 0.00001 0.00000 1.91854 A25 1.91045 0.00000 -0.00005 0.00000 -0.00005 1.91040 A26 1.91060 0.00000 -0.00003 0.00001 -0.00002 1.91058 A27 1.91076 0.00000 0.00004 0.00000 0.00004 1.91079 A28 1.91066 0.00000 0.00002 0.00000 0.00003 1.91069 A29 1.91061 0.00000 0.00002 -0.00001 0.00001 1.91062 A30 1.91072 0.00000 -0.00001 0.00000 -0.00001 1.91071 D1 3.14100 0.00000 -0.00010 -0.00008 -0.00018 3.14082 D2 -1.04789 0.00000 -0.00012 -0.00007 -0.00019 -1.04807 D3 1.04667 0.00000 -0.00011 -0.00007 -0.00018 1.04648 D4 -1.04777 0.00000 -0.00009 -0.00009 -0.00018 -1.04795 D5 1.04653 0.00000 -0.00011 -0.00008 -0.00019 1.04634 D6 3.14108 0.00000 -0.00011 -0.00008 -0.00018 3.14090 D7 1.04648 0.00000 -0.00012 -0.00008 -0.00020 1.04628 D8 3.14078 0.00000 -0.00014 -0.00007 -0.00021 3.14057 D9 -1.04785 0.00000 -0.00014 -0.00007 -0.00021 -1.04806 D10 1.04690 0.00000 -0.00013 -0.00005 -0.00018 1.04672 D11 -1.04736 0.00000 -0.00008 -0.00006 -0.00014 -1.04750 D12 3.14132 0.00000 -0.00010 -0.00006 -0.00016 3.14117 D13 3.14139 0.00000 -0.00011 -0.00005 -0.00016 3.14123 D14 1.04713 0.00000 -0.00006 -0.00006 -0.00012 1.04701 D15 -1.04737 0.00000 -0.00008 -0.00006 -0.00014 -1.04751 D16 -1.04744 0.00000 -0.00010 -0.00006 -0.00015 -1.04759 D17 3.14149 0.00000 -0.00005 -0.00007 -0.00011 3.14137 D18 1.04698 0.00000 -0.00006 -0.00007 -0.00013 1.04685 D19 1.04752 0.00000 0.00015 0.00007 0.00022 1.04775 D20 -3.14149 0.00000 0.00009 0.00007 0.00016 -3.14133 D21 -1.04705 0.00000 0.00012 0.00007 0.00019 -1.04686 D22 -3.14120 0.00000 0.00016 0.00007 0.00022 -3.14098 D23 -1.04703 0.00000 0.00009 0.00007 0.00017 -1.04686 D24 1.04741 0.00000 0.00012 0.00007 0.00019 1.04760 D25 -1.04684 0.00000 0.00015 0.00007 0.00023 -1.04662 D26 1.04733 0.00000 0.00009 0.00008 0.00017 1.04750 D27 -3.14142 0.00000 0.00012 0.00007 0.00019 -3.14123 D28 1.04674 0.00000 -0.00009 -0.00007 -0.00016 1.04658 D29 -1.04749 0.00000 -0.00007 -0.00006 -0.00013 -1.04762 D30 3.14122 0.00000 -0.00010 -0.00006 -0.00016 3.14106 D31 3.14110 0.00000 -0.00010 -0.00006 -0.00016 3.14094 D32 1.04687 0.00000 -0.00007 -0.00005 -0.00013 1.04674 D33 -1.04760 0.00000 -0.00011 -0.00005 -0.00016 -1.04776 D34 -1.04768 0.00000 -0.00010 -0.00007 -0.00017 -1.04784 D35 3.14127 0.00000 -0.00007 -0.00006 -0.00014 3.14114 D36 1.04680 0.00000 -0.00011 -0.00006 -0.00017 1.04663 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000447 0.000060 NO RMS Displacement 0.000132 0.000040 NO Predicted change in Energy=-1.709740D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183535 0.974385 -0.974042 2 1 0 1.682076 1.705632 -0.332143 3 1 0 1.936300 0.314591 -1.413688 4 1 0 0.660745 1.502373 -1.776043 5 6 0 -0.821193 -1.208897 -1.078506 6 1 0 -0.078862 -1.879336 -1.519844 7 1 0 -1.535563 -1.800245 -0.499501 8 1 0 -1.354555 -0.691046 -1.880149 9 6 0 0.881440 -0.872655 1.326976 10 1 0 1.378534 -0.151477 1.981261 11 1 0 0.175779 -1.462431 1.918147 12 1 0 1.632655 -1.541257 0.898113 13 6 0 -1.243860 1.107201 0.725645 14 1 0 -1.778889 1.637045 -0.067011 15 1 0 -1.960876 0.527833 1.313453 16 1 0 -0.757354 1.838115 1.377062 17 15 0 -0.000051 0.000066 0.000129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093297 0.000000 3 H 1.093286 1.780272 0.000000 4 H 1.093291 1.780247 1.780216 0.000000 5 C 2.965901 3.913809 3.168143 3.167599 0.000000 6 H 3.167850 4.166957 2.980849 3.471111 1.093308 7 H 3.913726 4.761553 4.166785 4.166607 1.093281 8 H 3.168058 4.166716 3.472552 2.980497 1.093287 9 C 2.966058 3.168795 3.167574 3.913846 2.966203 10 H 3.168502 2.982085 3.471888 4.167467 3.913964 11 H 3.913873 4.167657 4.166338 4.761544 3.168306 12 H 3.167828 3.472501 2.980067 4.166462 3.168416 13 C 2.966280 3.168302 3.913872 3.168931 2.966129 14 H 3.168245 3.471783 4.167140 2.981735 3.168547 15 H 3.913995 4.167289 4.761381 4.167447 3.168056 16 H 3.168717 2.981569 4.167156 3.473587 3.913844 17 P 1.816365 2.418453 2.418111 2.418340 1.816404 6 7 8 9 10 6 H 0.000000 7 H 1.780262 0.000000 8 H 1.780238 1.780246 0.000000 9 C 3.168591 3.168334 3.913861 0.000000 10 H 4.167401 4.167082 4.761449 1.093292 0.000000 11 H 3.472526 2.981246 4.167015 1.093287 1.780225 12 H 2.981628 3.472464 4.167136 1.093287 1.780246 13 C 3.913929 3.168487 3.167982 2.966197 3.168247 14 H 4.167224 3.472926 2.981197 3.913967 4.166959 15 H 4.167014 2.981214 3.471655 3.168644 3.472620 16 H 4.761498 4.167105 4.166861 3.168032 2.980864 17 P 2.418405 2.418377 2.418215 1.816367 2.418335 11 12 13 14 15 11 H 0.000000 12 H 1.780217 0.000000 13 C 3.168666 3.913874 0.000000 14 H 4.167533 4.761481 1.093295 0.000000 15 H 2.981962 4.167386 1.093297 1.780211 0.000000 16 H 3.472335 4.166736 1.093283 1.780256 1.780267 17 P 2.418389 2.418219 1.816364 2.418361 2.418303 16 17 16 H 0.000000 17 P 2.418238 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): 3.3092410 3.3091371 3.3087294 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6810425713 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\PJM_PCH34_OPT1.chk" B after Tr= -0.000011 0.000005 0.000014 Rot= 1.000000 0.000002 -0.000002 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011443 A.U. after 6 cycles NFock= 6 Conv=0.32D-09 -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 0.000002186 -0.000000188 -0.000003257 2 1 0.000001340 -0.000003684 -0.000002060 3 1 0.000000497 -0.000002099 -0.000002705 4 1 -0.000001296 -0.000002559 0.000000221 5 6 -0.000002396 0.000001239 0.000000954 6 1 -0.000005909 0.000001528 0.000000751 7 1 -0.000003978 0.000002647 0.000002801 8 1 -0.000005801 0.000001737 0.000002080 9 6 0.000001450 -0.000002637 -0.000000517 10 1 0.000002371 -0.000001833 -0.000002718 11 1 -0.000000952 -0.000000520 -0.000001412 12 1 -0.000000286 -0.000002246 -0.000002861 13 6 0.000002056 0.000001388 0.000001489 14 1 0.000004373 0.000003661 0.000002742 15 1 0.000003842 0.000003098 0.000003069 16 1 0.000004292 0.000002116 0.000002576 17 15 -0.000001790 -0.000001648 -0.000001150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005909 RMS 0.000002559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003167 RMS 0.000000980 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.97D-09 DEPred=-1.71D-09 R= 1.74D+00 Trust test= 1.74D+00 RLast= 1.04D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00209 0.00947 0.00948 0.00951 0.05320 Eigenvalues --- 0.05448 0.05461 0.06096 0.06102 0.06102 Eigenvalues --- 0.06102 0.06103 0.06103 0.06117 0.06290 Eigenvalues --- 0.14722 0.14896 0.15924 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16021 0.16640 0.19241 0.24865 Eigenvalues --- 0.24876 0.25022 0.25620 0.34434 0.34435 Eigenvalues --- 0.34435 0.34435 0.34435 0.34435 0.34436 Eigenvalues --- 0.34436 0.34436 0.34463 0.34480 0.36452 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.27413841D-10. DidBck=F Rises=F RFO-DIIS coefs: 2.36125 -2.09161 0.88215 -0.15179 Iteration 1 RMS(Cart)= 0.00011394 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06603 0.00000 -0.00001 0.00001 0.00000 2.06603 R2 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R3 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R4 3.43243 0.00000 0.00001 0.00000 0.00001 3.43244 R5 2.06605 0.00000 -0.00001 0.00000 0.00000 2.06605 R6 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 R7 2.06601 0.00000 0.00001 0.00000 0.00000 2.06601 R8 3.43251 0.00000 -0.00001 0.00000 0.00000 3.43250 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R11 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R12 3.43244 0.00000 0.00000 0.00000 0.00000 3.43243 R13 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R14 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R15 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R16 3.43243 0.00000 -0.00001 0.00001 0.00000 3.43243 A1 1.90263 0.00000 -0.00001 0.00001 -0.00001 1.90262 A2 1.90258 0.00000 0.00001 0.00000 0.00001 1.90259 A3 1.91880 0.00000 0.00000 -0.00001 -0.00001 1.91880 A4 1.90255 0.00000 0.00000 0.00000 0.00001 1.90256 A5 1.91837 0.00000 0.00001 0.00001 0.00001 1.91839 A6 1.91866 0.00000 -0.00002 0.00000 -0.00002 1.91864 A7 1.90261 0.00000 0.00001 -0.00001 0.00000 1.90261 A8 1.90256 0.00000 0.00001 0.00000 0.00001 1.90257 A9 1.91869 0.00000 -0.00002 0.00001 -0.00001 1.91868 A10 1.90261 0.00000 -0.00001 0.00000 -0.00001 1.90260 A11 1.91867 0.00000 0.00001 -0.00001 0.00000 1.91867 A12 1.91846 0.00000 0.00001 0.00000 0.00001 1.91847 A13 1.90256 0.00000 0.00001 0.00000 0.00001 1.90257 A14 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A15 1.91865 0.00000 -0.00001 0.00000 -0.00001 1.91864 A16 1.90255 0.00000 0.00001 0.00000 0.00001 1.90256 A17 1.91873 0.00000 -0.00001 0.00000 -0.00001 1.91872 A18 1.91851 0.00000 0.00001 0.00000 0.00000 1.91851 A19 1.90252 0.00000 0.00002 -0.00001 0.00001 1.90254 A20 1.90261 0.00000 -0.00001 0.00000 -0.00001 1.90260 A21 1.91869 0.00000 0.00000 0.00000 0.00000 1.91868 A22 1.90263 0.00000 -0.00001 0.00000 -0.00001 1.90262 A23 1.91861 0.00000 -0.00002 0.00001 -0.00001 1.91860 A24 1.91854 0.00000 0.00001 0.00000 0.00001 1.91855 A25 1.91040 0.00000 -0.00001 0.00002 0.00001 1.91041 A26 1.91058 0.00000 -0.00001 0.00000 0.00000 1.91058 A27 1.91079 0.00000 0.00001 -0.00001 0.00000 1.91080 A28 1.91069 0.00000 0.00001 -0.00001 0.00000 1.91069 A29 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A30 1.91071 0.00000 0.00000 0.00000 -0.00001 1.91071 D1 3.14082 0.00000 -0.00014 -0.00004 -0.00018 3.14064 D2 -1.04807 0.00000 -0.00014 -0.00004 -0.00018 -1.04825 D3 1.04648 0.00000 -0.00014 -0.00005 -0.00019 1.04630 D4 -1.04795 0.00000 -0.00015 -0.00004 -0.00019 -1.04814 D5 1.04634 0.00000 -0.00015 -0.00004 -0.00018 1.04616 D6 3.14090 0.00000 -0.00015 -0.00004 -0.00019 3.14071 D7 1.04628 0.00000 -0.00015 -0.00003 -0.00018 1.04610 D8 3.14057 0.00000 -0.00014 -0.00003 -0.00018 3.14039 D9 -1.04806 0.00000 -0.00015 -0.00004 -0.00018 -1.04824 D10 1.04672 0.00000 -0.00011 -0.00002 -0.00014 1.04659 D11 -1.04750 0.00000 -0.00011 -0.00003 -0.00014 -1.04764 D12 3.14117 0.00000 -0.00011 -0.00002 -0.00013 3.14104 D13 3.14123 0.00000 -0.00011 -0.00003 -0.00014 3.14109 D14 1.04701 0.00000 -0.00011 -0.00004 -0.00014 1.04687 D15 -1.04751 0.00000 -0.00011 -0.00003 -0.00013 -1.04765 D16 -1.04759 0.00000 -0.00012 -0.00003 -0.00015 -1.04774 D17 3.14137 0.00000 -0.00011 -0.00004 -0.00015 3.14123 D18 1.04685 0.00000 -0.00011 -0.00003 -0.00014 1.04671 D19 1.04775 0.00000 0.00014 0.00001 0.00015 1.04790 D20 -3.14133 0.00000 0.00013 0.00003 0.00016 -3.14116 D21 -1.04686 0.00000 0.00013 0.00002 0.00016 -1.04671 D22 -3.14098 0.00000 0.00014 0.00001 0.00015 -3.14083 D23 -1.04686 0.00000 0.00013 0.00003 0.00016 -1.04670 D24 1.04760 0.00000 0.00013 0.00002 0.00016 1.04775 D25 -1.04662 0.00000 0.00015 0.00001 0.00016 -1.04646 D26 1.04750 0.00000 0.00014 0.00003 0.00017 1.04766 D27 -3.14123 0.00000 0.00014 0.00002 0.00016 -3.14106 D28 1.04658 0.00000 -0.00012 -0.00002 -0.00015 1.04643 D29 -1.04762 0.00000 -0.00012 -0.00004 -0.00015 -1.04778 D30 3.14106 0.00000 -0.00013 -0.00003 -0.00015 3.14091 D31 3.14094 0.00000 -0.00011 -0.00003 -0.00014 3.14081 D32 1.04674 0.00000 -0.00010 -0.00004 -0.00015 1.04660 D33 -1.04776 0.00000 -0.00011 -0.00003 -0.00014 -1.04791 D34 -1.04784 0.00000 -0.00012 -0.00002 -0.00014 -1.04799 D35 3.14114 0.00000 -0.00011 -0.00004 -0.00015 3.14099 D36 1.04663 0.00000 -0.00012 -0.00003 -0.00015 1.04648 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000323 0.000060 NO RMS Displacement 0.000114 0.000040 NO Predicted change in Energy=-6.537124D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183547 0.974363 -0.974061 2 1 0 1.681964 1.705727 -0.332203 3 1 0 1.936417 0.314588 -1.413563 4 1 0 0.660770 1.502202 -1.776166 5 6 0 -0.821224 -1.208895 -1.078492 6 1 0 -0.078889 -1.879256 -1.519936 7 1 0 -1.535495 -1.800320 -0.499442 8 1 0 -1.354713 -0.691045 -1.880052 9 6 0 0.881438 -0.872657 1.326971 10 1 0 1.378410 -0.151463 1.981330 11 1 0 0.175788 -1.462540 1.918050 12 1 0 1.632756 -1.541153 0.898118 13 6 0 -1.243834 1.107219 0.725650 14 1 0 -1.778757 1.637180 -0.066998 15 1 0 -1.960930 0.527839 1.313349 16 1 0 -0.757338 1.838042 1.377181 17 15 0 -0.000050 0.000063 0.000124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093296 0.000000 3 H 1.093288 1.780268 0.000000 4 H 1.093290 1.780250 1.780220 0.000000 5 C 2.965911 3.913812 3.168258 3.167507 0.000000 6 H 3.167785 4.166944 2.980894 3.470880 1.093306 7 H 3.913734 4.761552 4.166848 4.166563 1.093281 8 H 3.168148 4.166744 3.472815 2.980485 1.093288 9 C 2.966058 3.168875 3.167500 3.913836 2.966204 10 H 3.168563 2.982236 3.471868 4.167540 3.913957 11 H 3.913870 4.167747 4.166250 4.761526 3.168222 12 H 3.167754 3.472512 2.979908 4.166361 3.168501 13 C 2.966285 3.168211 3.913885 3.169008 2.966127 14 H 3.168175 3.471545 4.167134 2.981739 3.168616 15 H 3.913995 4.167245 4.761390 4.167468 3.167976 16 H 3.168804 2.981560 4.167191 3.473819 3.913851 17 P 1.816369 2.418450 2.418128 2.418328 1.816402 6 7 8 9 10 6 H 0.000000 7 H 1.780263 0.000000 8 H 1.780240 1.780241 0.000000 9 C 3.168650 3.168266 3.913866 0.000000 10 H 4.167475 4.166989 4.761447 1.093292 0.000000 11 H 3.472500 2.981083 4.166920 1.093288 1.780232 12 H 2.981783 3.472485 4.167239 1.093288 1.780246 13 C 3.913922 3.168549 3.167923 2.966189 3.168150 14 H 4.167241 3.473124 2.981209 3.913959 4.166845 15 H 4.166975 2.981196 3.471453 3.168696 3.472584 16 H 4.761500 4.167123 4.166858 3.167965 2.980695 17 P 2.418396 2.418375 2.418223 1.816366 2.418324 11 12 13 14 15 11 H 0.000000 12 H 1.780223 0.000000 13 C 3.168723 3.913871 0.000000 14 H 4.167604 4.761478 1.093295 0.000000 15 H 2.982086 4.167460 1.093296 1.780219 0.000000 16 H 3.472334 4.166654 1.093285 1.780251 1.780263 17 P 2.418381 2.418222 1.816364 2.418357 2.418296 16 17 16 H 0.000000 17 P 2.418250 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): 3.3092417 3.3091324 3.3087326 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6810394734 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\PJM_PCH34_OPT1.chk" B after Tr= 0.000002 -0.000002 -0.000004 Rot= 1.000000 0.000001 -0.000002 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011444 A.U. after 6 cycles NFock= 6 Conv=0.18D-09 -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 0.000000565 -0.000001944 -0.000002089 2 1 0.000001642 -0.000002650 -0.000001810 3 1 -0.000001362 -0.000002400 -0.000002767 4 1 -0.000000408 -0.000000945 -0.000000747 5 6 -0.000003629 0.000001769 0.000001141 6 1 -0.000005665 0.000000195 -0.000000071 7 1 -0.000003503 0.000002624 0.000002923 8 1 -0.000004404 0.000002013 0.000002065 9 6 0.000000704 -0.000002327 -0.000001268 10 1 0.000002773 -0.000002543 -0.000002081 11 1 0.000000274 -0.000000284 -0.000000527 12 1 -0.000001179 -0.000002720 -0.000002577 13 6 0.000003011 0.000002346 0.000001994 14 1 0.000002724 0.000003080 0.000002700 15 1 0.000002663 0.000003299 0.000002850 16 1 0.000005120 0.000000986 0.000001446 17 15 0.000000672 -0.000000499 -0.000001182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005665 RMS 0.000002366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001518 RMS 0.000000496 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.51D-09 DEPred=-6.54D-10 R= 2.30D+00 Trust test= 2.30D+00 RLast= 9.49D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 Eigenvalues --- 0.00164 0.00947 0.00948 0.00956 0.05061 Eigenvalues --- 0.05320 0.05498 0.05937 0.06102 0.06102 Eigenvalues --- 0.06102 0.06103 0.06103 0.06117 0.06126 Eigenvalues --- 0.13213 0.14750 0.15506 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16248 0.17874 0.24818 Eigenvalues --- 0.24870 0.24890 0.25786 0.34396 0.34434 Eigenvalues --- 0.34435 0.34435 0.34435 0.34435 0.34436 Eigenvalues --- 0.34436 0.34436 0.34438 0.34468 0.36438 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-6.48108233D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.94484 -1.70219 0.96542 -0.21508 0.00701 Iteration 1 RMS(Cart)= 0.00004964 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 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R2 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R3 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R4 3.43244 0.00000 0.00000 0.00000 0.00000 3.43244 R5 2.06605 0.00000 0.00000 0.00000 0.00000 2.06605 R6 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 R7 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R8 3.43250 0.00000 0.00000 0.00000 0.00000 3.43250 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R11 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R12 3.43243 0.00000 0.00000 0.00000 0.00000 3.43244 R13 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R14 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R15 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R16 3.43243 0.00000 0.00000 0.00000 0.00000 3.43243 A1 1.90262 0.00000 0.00000 0.00000 0.00000 1.90263 A2 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A3 1.91880 0.00000 -0.00002 0.00000 -0.00002 1.91878 A4 1.90256 0.00000 0.00001 0.00000 0.00001 1.90256 A5 1.91839 0.00000 0.00002 0.00000 0.00002 1.91840 A6 1.91864 0.00000 -0.00001 0.00000 -0.00001 1.91864 A7 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A8 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A9 1.91868 0.00000 0.00000 0.00000 0.00001 1.91868 A10 1.90260 0.00000 -0.00001 0.00000 0.00000 1.90260 A11 1.91867 0.00000 -0.00001 0.00000 -0.00002 1.91865 A12 1.91847 0.00000 0.00001 0.00000 0.00001 1.91848 A13 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A14 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A15 1.91864 0.00000 -0.00001 0.00001 0.00000 1.91864 A16 1.90256 0.00000 0.00000 0.00000 0.00000 1.90257 A17 1.91872 0.00000 0.00000 0.00000 -0.00001 1.91871 A18 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A19 1.90254 0.00000 0.00000 0.00000 0.00000 1.90254 A20 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A21 1.91868 0.00000 0.00000 0.00000 0.00000 1.91868 A22 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A23 1.91860 0.00000 0.00000 0.00000 0.00000 1.91861 A24 1.91855 0.00000 0.00001 -0.00001 0.00000 1.91855 A25 1.91041 0.00000 0.00002 0.00000 0.00003 1.91044 A26 1.91058 0.00000 0.00001 0.00000 0.00001 1.91058 A27 1.91080 0.00000 -0.00001 0.00000 -0.00002 1.91078 A28 1.91069 0.00000 -0.00001 0.00000 -0.00001 1.91068 A29 1.91062 0.00000 0.00000 0.00000 -0.00001 1.91061 A30 1.91071 0.00000 0.00000 0.00000 0.00000 1.91071 D1 3.14064 0.00000 -0.00007 -0.00001 -0.00008 3.14055 D2 -1.04825 0.00000 -0.00006 -0.00001 -0.00008 -1.04833 D3 1.04630 0.00000 -0.00007 -0.00001 -0.00008 1.04621 D4 -1.04814 0.00000 -0.00007 -0.00001 -0.00008 -1.04822 D5 1.04616 0.00000 -0.00006 -0.00001 -0.00007 1.04608 D6 3.14071 0.00000 -0.00007 -0.00001 -0.00008 3.14063 D7 1.04610 0.00000 -0.00006 -0.00001 -0.00007 1.04603 D8 3.14039 0.00000 -0.00005 -0.00001 -0.00006 3.14033 D9 -1.04824 0.00000 -0.00006 -0.00001 -0.00007 -1.04831 D10 1.04659 0.00000 -0.00004 -0.00001 -0.00004 1.04654 D11 -1.04764 0.00000 -0.00005 -0.00001 -0.00006 -1.04770 D12 3.14104 0.00000 -0.00004 -0.00001 -0.00005 3.14098 D13 3.14109 0.00000 -0.00004 -0.00001 -0.00005 3.14104 D14 1.04687 0.00000 -0.00006 -0.00001 -0.00007 1.04679 D15 -1.04765 0.00000 -0.00005 -0.00001 -0.00006 -1.04771 D16 -1.04774 0.00000 -0.00005 -0.00001 -0.00006 -1.04779 D17 3.14123 0.00000 -0.00007 -0.00001 -0.00008 3.14115 D18 1.04671 0.00000 -0.00006 -0.00001 -0.00007 1.04665 D19 1.04790 0.00000 0.00003 -0.00001 0.00002 1.04792 D20 -3.14116 0.00000 0.00006 0.00000 0.00005 -3.14111 D21 -1.04671 0.00000 0.00005 -0.00001 0.00004 -1.04666 D22 -3.14083 0.00000 0.00003 -0.00001 0.00002 -3.14081 D23 -1.04670 0.00000 0.00005 0.00000 0.00005 -1.04665 D24 1.04775 0.00000 0.00004 -0.00001 0.00004 1.04779 D25 -1.04646 0.00000 0.00003 -0.00001 0.00002 -1.04644 D26 1.04766 0.00000 0.00006 -0.00001 0.00005 1.04772 D27 -3.14106 0.00000 0.00005 -0.00001 0.00004 -3.14102 D28 1.04643 0.00000 -0.00005 -0.00001 -0.00006 1.04638 D29 -1.04778 0.00000 -0.00007 -0.00001 -0.00008 -1.04785 D30 3.14091 0.00000 -0.00005 -0.00001 -0.00006 3.14085 D31 3.14081 0.00000 -0.00005 -0.00001 -0.00006 3.14075 D32 1.04660 0.00000 -0.00006 -0.00001 -0.00007 1.04652 D33 -1.04791 0.00000 -0.00005 -0.00001 -0.00006 -1.04797 D34 -1.04799 0.00000 -0.00005 -0.00001 -0.00005 -1.04804 D35 3.14099 0.00000 -0.00006 -0.00001 -0.00007 3.14091 D36 1.04648 0.00000 -0.00005 -0.00001 -0.00006 1.04643 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000152 0.000060 NO RMS Displacement 0.000050 0.000040 NO Predicted change in Energy=-1.443038D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183552 0.974372 -0.974063 2 1 0 1.681896 1.705782 -0.332199 3 1 0 1.936481 0.314630 -1.413512 4 1 0 0.660778 1.502161 -1.776203 5 6 0 -0.821239 -1.208905 -1.078478 6 1 0 -0.078914 -1.879248 -1.519967 7 1 0 -1.535457 -1.800350 -0.499383 8 1 0 -1.354793 -0.691070 -1.880004 9 6 0 0.881438 -0.872670 1.326961 10 1 0 1.378382 -0.151478 1.981344 11 1 0 0.175782 -1.462572 1.918014 12 1 0 1.632776 -1.541145 0.898115 13 6 0 -1.243816 1.107228 0.725637 14 1 0 -1.778690 1.637237 -0.067013 15 1 0 -1.960954 0.527853 1.313288 16 1 0 -0.757320 1.838011 1.377212 17 15 0 -0.000042 0.000059 0.000112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093296 0.000000 3 H 1.093287 1.780269 0.000000 4 H 1.093290 1.780250 1.780223 0.000000 5 C 2.965938 3.913824 3.168347 3.167503 0.000000 6 H 3.167803 4.166975 2.980981 3.470840 1.093306 7 H 3.913747 4.761541 4.166908 4.166570 1.093282 8 H 3.168221 4.166783 3.472971 2.980531 1.093287 9 C 2.966067 3.168906 3.167489 3.913840 2.966193 10 H 3.168585 2.982283 3.471854 4.167569 3.913949 11 H 3.913874 4.167770 4.166241 4.761523 3.168179 12 H 3.167756 3.472552 2.979891 4.166350 3.168516 13 C 2.966268 3.168134 3.913880 3.169014 2.966121 14 H 3.168124 3.471408 4.167114 2.981708 3.168643 15 H 3.913984 4.167193 4.761396 4.167458 3.167936 16 H 3.168809 2.981500 4.167180 3.473877 3.913847 17 P 1.816370 2.418437 2.418141 2.418324 1.816402 6 7 8 9 10 6 H 0.000000 7 H 1.780262 0.000000 8 H 1.780242 1.780241 0.000000 9 C 3.168671 3.168203 3.913865 0.000000 10 H 4.167502 4.166923 4.761451 1.093292 0.000000 11 H 3.472491 2.980980 4.166871 1.093287 1.780232 12 H 2.981831 3.472448 4.167270 1.093288 1.780246 13 C 3.913920 3.168555 3.167894 2.966191 3.168132 14 H 4.167250 3.473199 2.981214 3.913959 4.166818 15 H 4.166958 2.981166 3.471356 3.168729 3.472600 16 H 4.761501 4.167107 4.166855 3.167940 2.980648 17 P 2.418399 2.418361 2.418232 1.816368 2.418325 11 12 13 14 15 11 H 0.000000 12 H 1.780225 0.000000 13 C 3.168737 3.913874 0.000000 14 H 4.167626 4.761479 1.093295 0.000000 15 H 2.982134 4.167495 1.093296 1.780219 0.000000 16 H 3.472318 4.166628 1.093285 1.780251 1.780262 17 P 2.418377 2.418225 1.816365 2.418356 2.418299 16 17 16 H 0.000000 17 P 2.418252 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): 3.3092141 3.3091216 3.3087676 Standard basis: 6-31G(d,p) (6D, 7F) 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6810013586 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.40D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\PJM_PCH34_OPT1.chk" B after Tr= 0.000006 -0.000003 -0.000008 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=48791460. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.827011444 A.U. after 6 cycles NFock= 6 Conv=0.12D-09 -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 -0.000000129 -0.000002100 -0.000001359 2 1 0.000002232 -0.000002552 -0.000002341 3 1 -0.000001647 -0.000002954 -0.000002911 4 1 -0.000000115 -0.000000811 -0.000000993 5 6 -0.000003697 0.000001427 0.000001153 6 1 -0.000005458 0.000000162 -0.000000227 7 1 -0.000003580 0.000002555 0.000002330 8 1 -0.000003917 0.000002375 0.000002081 9 6 0.000000581 -0.000001309 -0.000001662 10 1 0.000002892 -0.000002643 -0.000002072 11 1 0.000000492 -0.000000403 -0.000000269 12 1 -0.000001338 -0.000002947 -0.000002650 13 6 0.000002936 0.000002110 0.000002080 14 1 0.000002557 0.000002896 0.000002837 15 1 0.000002664 0.000003224 0.000002900 16 1 0.000005226 0.000000981 0.000001299 17 15 0.000000301 -0.000000012 -0.000000194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005458 RMS 0.000002346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000137 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.01D-10 DEPred=-1.44D-10 R= 2.08D+00 Trust test= 2.08D+00 RLast= 3.71D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00161 0.00870 0.00947 0.00948 0.03959 Eigenvalues --- 0.05320 0.05479 0.05852 0.06101 0.06102 Eigenvalues --- 0.06102 0.06103 0.06104 0.06110 0.06123 Eigenvalues --- 0.11099 0.14748 0.15617 0.15979 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.16091 0.18129 0.24840 Eigenvalues --- 0.24866 0.24901 0.25884 0.34396 0.34433 Eigenvalues --- 0.34435 0.34435 0.34435 0.34435 0.34436 Eigenvalues --- 0.34436 0.34436 0.34442 0.34479 0.37259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.55643680D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.44688 -0.65841 0.29660 -0.09124 0.00617 Iteration 1 RMS(Cart)= 0.00001200 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 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R2 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R3 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R4 3.43244 0.00000 0.00000 0.00000 0.00000 3.43244 R5 2.06605 0.00000 0.00000 0.00000 0.00000 2.06605 R6 2.06600 0.00000 0.00000 0.00000 0.00000 2.06600 R7 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R8 3.43250 0.00000 0.00000 0.00000 0.00000 3.43250 R9 2.06602 0.00000 0.00000 0.00000 0.00000 2.06602 R10 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R11 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R12 3.43244 0.00000 0.00000 0.00000 0.00000 3.43244 R13 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R14 2.06603 0.00000 0.00000 0.00000 0.00000 2.06603 R15 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R16 3.43243 0.00000 0.00000 0.00000 0.00000 3.43243 A1 1.90263 0.00000 0.00000 0.00000 0.00000 1.90263 A2 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A3 1.91878 0.00000 0.00000 0.00000 0.00000 1.91877 A4 1.90256 0.00000 0.00000 0.00000 0.00000 1.90256 A5 1.91840 0.00000 0.00000 0.00000 0.00000 1.91841 A6 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A7 1.90261 0.00000 0.00000 0.00000 0.00000 1.90261 A8 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A9 1.91868 0.00000 0.00000 0.00000 0.00000 1.91869 A10 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A11 1.91865 0.00000 -0.00001 0.00000 0.00000 1.91865 A12 1.91848 0.00000 0.00000 0.00000 0.00000 1.91848 A13 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A14 1.90259 0.00000 0.00000 0.00000 0.00000 1.90259 A15 1.91864 0.00000 0.00000 0.00000 0.00000 1.91864 A16 1.90257 0.00000 0.00000 0.00000 0.00000 1.90257 A17 1.91871 0.00000 0.00000 0.00000 0.00000 1.91871 A18 1.91851 0.00000 0.00000 0.00000 0.00000 1.91851 A19 1.90254 0.00000 0.00000 0.00000 0.00000 1.90254 A20 1.90260 0.00000 0.00000 0.00000 0.00000 1.90260 A21 1.91868 0.00000 0.00000 0.00000 0.00000 1.91868 A22 1.90262 0.00000 0.00000 0.00000 0.00000 1.90262 A23 1.91861 0.00000 0.00000 0.00000 0.00000 1.91861 A24 1.91855 0.00000 0.00000 0.00000 0.00000 1.91855 A25 1.91044 0.00000 0.00001 0.00000 0.00001 1.91044 A26 1.91058 0.00000 0.00000 0.00000 0.00000 1.91059 A27 1.91078 0.00000 -0.00001 0.00000 -0.00001 1.91077 A28 1.91068 0.00000 0.00000 0.00000 0.00000 1.91068 A29 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A30 1.91071 0.00000 0.00000 0.00000 0.00000 1.91071 D1 3.14055 0.00000 -0.00001 0.00000 -0.00002 3.14054 D2 -1.04833 0.00000 -0.00001 0.00000 -0.00002 -1.04835 D3 1.04621 0.00000 -0.00001 0.00000 -0.00002 1.04620 D4 -1.04822 0.00000 -0.00001 0.00000 -0.00001 -1.04823 D5 1.04608 0.00000 -0.00001 0.00000 -0.00001 1.04607 D6 3.14063 0.00000 -0.00001 0.00000 -0.00002 3.14061 D7 1.04603 0.00000 -0.00001 0.00000 -0.00001 1.04602 D8 3.14033 0.00000 -0.00001 -0.00001 -0.00001 3.14032 D9 -1.04831 0.00000 -0.00001 0.00000 -0.00001 -1.04832 D10 1.04654 0.00000 0.00000 -0.00001 -0.00001 1.04654 D11 -1.04770 0.00000 -0.00001 0.00000 -0.00001 -1.04771 D12 3.14098 0.00000 -0.00001 0.00000 -0.00001 3.14097 D13 3.14104 0.00000 -0.00001 0.00000 -0.00001 3.14103 D14 1.04679 0.00000 -0.00001 0.00000 -0.00002 1.04678 D15 -1.04771 0.00000 -0.00001 0.00000 -0.00001 -1.04772 D16 -1.04779 0.00000 -0.00001 -0.00001 -0.00001 -1.04780 D17 3.14115 0.00000 -0.00001 0.00000 -0.00002 3.14113 D18 1.04665 0.00000 -0.00001 0.00000 -0.00002 1.04663 D19 1.04792 0.00000 -0.00001 -0.00001 -0.00002 1.04791 D20 -3.14111 0.00000 0.00000 -0.00001 -0.00001 -3.14112 D21 -1.04666 0.00000 0.00000 -0.00001 -0.00001 -1.04667 D22 -3.14081 0.00000 -0.00001 -0.00001 -0.00001 -3.14082 D23 -1.04665 0.00000 0.00000 -0.00001 -0.00001 -1.04666 D24 1.04779 0.00000 0.00000 -0.00001 -0.00001 1.04778 D25 -1.04644 0.00000 -0.00001 -0.00001 -0.00002 -1.04645 D26 1.04772 0.00000 0.00000 -0.00001 -0.00001 1.04771 D27 -3.14102 0.00000 0.00000 -0.00001 -0.00001 -3.14104 D28 1.04638 0.00000 -0.00001 0.00000 -0.00001 1.04637 D29 -1.04785 0.00000 -0.00001 -0.00001 -0.00002 -1.04787 D30 3.14085 0.00000 -0.00001 -0.00001 -0.00001 3.14083 D31 3.14075 0.00000 -0.00001 0.00000 -0.00001 3.14074 D32 1.04652 0.00000 -0.00001 -0.00001 -0.00002 1.04650 D33 -1.04797 0.00000 -0.00001 0.00000 -0.00001 -1.04798 D34 -1.04804 0.00000 -0.00001 0.00000 -0.00001 -1.04805 D35 3.14091 0.00000 -0.00001 0.00000 -0.00002 3.14090 D36 1.04643 0.00000 -0.00001 0.00000 -0.00001 1.04642 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000031 0.000060 YES RMS Displacement 0.000012 0.000040 YES Predicted change in Energy=-1.698864D-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) 109.0124 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0105 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9379 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0088 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9164 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9298 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.0115 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.0092 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9324 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0109 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9308 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.921 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.0094 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0106 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9299 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.009 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9341 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9228 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0074 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.011 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9323 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.012 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.928 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.9251 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4599 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4684 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4795 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4739 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4701 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4754 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 179.9404 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -60.0649 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 59.9436 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -60.0585 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 59.9362 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 179.9448 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 59.9331 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 179.9278 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -60.0636 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9626 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0287 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 179.9651 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9682 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 59.9769 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0293 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0341 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 179.9746 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 59.9685 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 60.0416 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) -179.9723 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -59.9695 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -179.9549 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -59.9688 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.034 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -59.9563 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 60.0298 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -179.9674 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 59.953 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0375 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 179.9573 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 179.9518 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 59.9612 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.044 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -60.0484 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 179.9611 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 59.9559 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.183552 0.974372 -0.974063 2 1 0 1.681896 1.705782 -0.332199 3 1 0 1.936481 0.314630 -1.413512 4 1 0 0.660778 1.502161 -1.776203 5 6 0 -0.821239 -1.208905 -1.078478 6 1 0 -0.078914 -1.879248 -1.519967 7 1 0 -1.535457 -1.800350 -0.499383 8 1 0 -1.354793 -0.691070 -1.880004 9 6 0 0.881438 -0.872670 1.326961 10 1 0 1.378382 -0.151478 1.981344 11 1 0 0.175782 -1.462572 1.918014 12 1 0 1.632776 -1.541145 0.898115 13 6 0 -1.243816 1.107228 0.725637 14 1 0 -1.778690 1.637237 -0.067013 15 1 0 -1.960954 0.527853 1.313288 16 1 0 -0.757320 1.838011 1.377212 17 15 0 -0.000042 0.000059 0.000112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093296 0.000000 3 H 1.093287 1.780269 0.000000 4 H 1.093290 1.780250 1.780223 0.000000 5 C 2.965938 3.913824 3.168347 3.167503 0.000000 6 H 3.167803 4.166975 2.980981 3.470840 1.093306 7 H 3.913747 4.761541 4.166908 4.166570 1.093282 8 H 3.168221 4.166783 3.472971 2.980531 1.093287 9 C 2.966067 3.168906 3.167489 3.913840 2.966193 10 H 3.168585 2.982283 3.471854 4.167569 3.913949 11 H 3.913874 4.167770 4.166241 4.761523 3.168179 12 H 3.167756 3.472552 2.979891 4.166350 3.168516 13 C 2.966268 3.168134 3.913880 3.169014 2.966121 14 H 3.168124 3.471408 4.167114 2.981708 3.168643 15 H 3.913984 4.167193 4.761396 4.167458 3.167936 16 H 3.168809 2.981500 4.167180 3.473877 3.913847 17 P 1.816370 2.418437 2.418141 2.418324 1.816402 6 7 8 9 10 6 H 0.000000 7 H 1.780262 0.000000 8 H 1.780242 1.780241 0.000000 9 C 3.168671 3.168203 3.913865 0.000000 10 H 4.167502 4.166923 4.761451 1.093292 0.000000 11 H 3.472491 2.980980 4.166871 1.093287 1.780232 12 H 2.981831 3.472448 4.167270 1.093288 1.780246 13 C 3.913920 3.168555 3.167894 2.966191 3.168132 14 H 4.167250 3.473199 2.981214 3.913959 4.166818 15 H 4.166958 2.981166 3.471356 3.168729 3.472600 16 H 4.761501 4.167107 4.166855 3.167940 2.980648 17 P 2.418399 2.418361 2.418232 1.816368 2.418325 11 12 13 14 15 11 H 0.000000 12 H 1.780225 0.000000 13 C 3.168737 3.913874 0.000000 14 H 4.167626 4.761479 1.093295 0.000000 15 H 2.982134 4.167495 1.093296 1.780219 0.000000 16 H 3.472318 4.166628 1.093285 1.780251 1.780262 17 P 2.418377 2.418225 1.816365 2.418356 2.418299 16 17 16 H 0.000000 17 P 2.418252 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): 3.3092141 3.3091216 3.3087676 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -77.34285 -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 -0.60226 -0.57876 Alpha occ. eigenvalues -- -0.57876 -0.57876 -0.53929 -0.53929 -0.53928 Alpha virt. eigenvalues -- -0.11006 -0.11003 -0.11002 -0.10153 -0.05098 Alpha virt. eigenvalues -- -0.04129 -0.04128 -0.03825 -0.03824 -0.03823 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02556 0.02557 Alpha virt. eigenvalues -- 0.02557 0.19721 0.19723 0.19724 0.24760 Alpha virt. eigenvalues -- 0.24761 0.29674 0.43577 0.43580 0.43581 Alpha virt. eigenvalues -- 0.46737 0.46737 0.46741 0.47404 0.56965 Alpha virt. eigenvalues -- 0.56967 0.57686 0.57688 0.57695 0.68545 Alpha virt. eigenvalues -- 0.68547 0.68549 0.69735 0.69738 0.69738 Alpha virt. eigenvalues -- 0.71107 0.71620 0.71621 0.71623 0.74110 Alpha virt. eigenvalues -- 0.74110 0.81615 0.81615 0.81618 1.09564 Alpha virt. eigenvalues -- 1.09567 1.09579 1.22825 1.22825 1.22825 Alpha virt. eigenvalues -- 1.23841 1.30723 1.30725 1.50570 1.50576 Alpha virt. eigenvalues -- 1.50587 1.75111 1.85231 1.85232 1.85232 Alpha virt. eigenvalues -- 1.85330 1.87434 1.87434 1.88007 1.88007 Alpha virt. eigenvalues -- 1.88009 1.93272 1.93273 1.93274 1.96538 Alpha virt. eigenvalues -- 1.96539 1.96540 2.14680 2.14681 2.14683 Alpha virt. eigenvalues -- 2.19107 2.19108 2.19109 2.19408 2.19410 Alpha virt. eigenvalues -- 2.41967 2.47510 2.47510 2.47511 2.61136 Alpha virt. eigenvalues -- 2.61136 2.65365 2.65367 2.65369 2.67387 Alpha virt. eigenvalues -- 2.67388 2.67390 2.95829 3.00654 3.00655 Alpha virt. eigenvalues -- 3.00657 3.22459 3.22460 3.22461 3.24335 Alpha virt. eigenvalues -- 3.24335 3.25157 3.25159 3.25159 3.34972 Alpha virt. eigenvalues -- 4.26250 4.27342 4.27342 4.27346 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135739 0.377518 0.377510 0.377515 -0.032278 -0.001796 2 H 0.377518 0.484045 -0.016359 -0.016359 0.001668 0.000006 3 H 0.377510 -0.016359 0.484074 -0.016363 -0.001795 0.000785 4 H 0.377515 -0.016359 -0.016363 0.484053 -0.001798 -0.000138 5 C -0.032278 0.001668 -0.001795 -0.001798 5.135751 0.377510 6 H -0.001796 0.000006 0.000785 -0.000138 0.377510 0.484058 7 H 0.001669 -0.000029 0.000006 0.000006 0.377520 -0.016359 8 H -0.001795 0.000006 -0.000137 0.000786 0.377512 -0.016363 9 C -0.032270 -0.001790 -0.001800 0.001668 -0.032264 -0.001793 10 H -0.001792 0.000783 -0.000137 0.000006 0.001668 0.000006 11 H 0.001668 0.000006 0.000006 -0.000029 -0.001797 -0.000137 12 H -0.001800 -0.000137 0.000787 0.000006 -0.001794 0.000784 13 C -0.032260 -0.001795 0.001668 -0.001792 -0.032268 0.001668 14 H -0.001796 -0.000138 0.000006 0.000784 -0.001793 0.000006 15 H 0.001668 0.000006 -0.000029 0.000006 -0.001796 0.000006 16 H -0.001793 0.000785 0.000006 -0.000137 0.001668 -0.000029 17 P 0.345294 -0.021437 -0.021435 -0.021432 0.345293 -0.021429 7 8 9 10 11 12 1 C 0.001669 -0.001795 -0.032270 -0.001792 0.001668 -0.001800 2 H -0.000029 0.000006 -0.001790 0.000783 0.000006 -0.000137 3 H 0.000006 -0.000137 -0.001800 -0.000137 0.000006 0.000787 4 H 0.000006 0.000786 0.001668 0.000006 -0.000029 0.000006 5 C 0.377520 0.377512 -0.032264 0.001668 -0.001797 -0.001794 6 H -0.016359 -0.016363 -0.001793 0.000006 -0.000137 0.000784 7 H 0.484052 -0.016360 -0.001795 0.000006 0.000786 -0.000137 8 H -0.016360 0.484071 0.001668 -0.000029 0.000006 0.000006 9 C -0.001795 0.001668 5.135734 0.377514 0.377517 0.377511 10 H 0.000006 -0.000029 0.377514 0.484053 -0.016361 -0.016361 11 H 0.000786 0.000006 0.377517 -0.016361 0.484045 -0.016361 12 H -0.000137 0.000006 0.377511 -0.016361 -0.016361 0.484062 13 C -0.001794 -0.001797 -0.032264 -0.001797 -0.001791 0.001668 14 H -0.000137 0.000785 0.001668 0.000006 0.000006 -0.000029 15 H 0.000785 -0.000138 -0.001793 -0.000137 0.000783 0.000006 16 H 0.000006 0.000006 -0.001798 0.000786 -0.000137 0.000006 17 P -0.021438 -0.021435 0.345293 -0.021435 -0.021433 -0.021432 13 14 15 16 17 1 C -0.032260 -0.001796 0.001668 -0.001793 0.345294 2 H -0.001795 -0.000138 0.000006 0.000785 -0.021437 3 H 0.001668 0.000006 -0.000029 0.000006 -0.021435 4 H -0.001792 0.000784 0.000006 -0.000137 -0.021432 5 C -0.032268 -0.001793 -0.001796 0.001668 0.345293 6 H 0.001668 0.000006 0.000006 -0.000029 -0.021429 7 H -0.001794 -0.000137 0.000785 0.000006 -0.021438 8 H -0.001797 0.000785 -0.000138 0.000006 -0.021435 9 C -0.032264 0.001668 -0.001793 -0.001798 0.345293 10 H -0.001797 0.000006 -0.000137 0.000786 -0.021435 11 H -0.001791 0.000006 0.000783 -0.000137 -0.021433 12 H 0.001668 -0.000029 0.000006 0.000006 -0.021432 13 C 5.135735 0.377512 0.377512 0.377517 0.345285 14 H 0.377512 0.484047 -0.016364 -0.016359 -0.021427 15 H 0.377512 -0.016364 0.484054 -0.016359 -0.021434 16 H 0.377517 -0.016359 -0.016359 0.484053 -0.021439 17 P 0.345285 -0.021427 -0.021434 -0.021439 13.150643 Mulliken charges: 1 1 C -0.511000 2 H 0.193223 3 H 0.193208 4 H 0.193219 5 C -0.511007 6 H 0.193217 7 H 0.193215 8 H 0.193210 9 C -0.511006 10 H 0.193222 11 H 0.193226 12 H 0.193216 13 C -0.511009 14 H 0.193226 15 H 0.193224 16 H 0.193219 17 P 0.725399 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068650 5 C 0.068635 9 C 0.068657 13 C 0.068660 17 P 0.725399 Electronic spatial extent (au): = 603.1063 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0002 Z= 0.0004 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2637 YY= -31.2646 ZZ= -31.2635 XY= -0.0007 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0003 YY= -0.0007 ZZ= 0.0004 XY= -0.0007 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0572 YYY= -0.0646 ZZZ= 0.2295 XYY= -0.4008 XXY= 0.6801 XXZ= 0.0253 XZZ= 0.4599 YZZ= -0.6168 YYZ= -0.2572 XYZ= -1.8131 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -245.4489 YYYY= -246.1310 ZZZZ= -244.9213 XXXY= -1.0818 XXXZ= -3.6830 YYYX= 0.6838 YYYZ= 2.7024 ZZZX= 3.7280 ZZZY= -2.4465 XXYY= -74.4755 XXZZ= -75.7359 YYZZ= -75.0046 XXYZ= -0.2641 YYXZ= -0.0401 ZZXY= 0.4158 N-N= 2.626810013586D+02 E-N=-1.693579139970D+03 KE= 4.978542964440D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RB3LYP|6-31G(d,p)|C4H12P1(1+)|PJM1 1|17-Nov-2014|0||# opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity integral=grid=ultrafine scf=conver=9||p+ opt||1,1|C,1.1835522488,0.97 43721049,-0.974063397|H,1.6818956187,1.7057821818,-0.3321989781|H,1.93 64805125,0.314629602,-1.4135117214|H,0.6607780901,1.502161351,-1.77620 29976|C,-0.8212391776,-1.208905129,-1.0784780086|H,-0.0789141219,-1.87 9247626,-1.5199667283|H,-1.5354572595,-1.8003503365,-0.4993832296|H,-1 .3547932575,-0.6910696302,-1.880003875|C,0.881437971,-0.8726702541,1.3 269614776|H,1.3783823698,-0.1514778992,1.981343644|H,0.1757819909,-1.4 625723127,1.9180135975|H,1.6327763988,-1.5411451013,0.8981145509|C,-1. 2438156682,1.1072279903,0.725636897|H,-1.778690145,1.6372365711,-0.067 0128378|H,-1.9609536081,0.5278529594,1.3132875318|H,-0.757319972,1.838 0109198,1.3772119495|P,-0.0000419908,0.0000586088,0.0001121252||Versio n=EM64W-G09RevD.01|HF=-500.8270114|RMSD=1.156e-010|RMSF=2.346e-006|Dip ole=-0.0000177,0.0000414,0.0000761|Quadrupole=0.0001941,-0.0005184,0.0 003242,-0.0005268,-0.0001003,0.0000152|PG=C01 [X(C4H12P1)]||@ It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 0 days 0 hours 2 minutes 35.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 17 13:48:53 2014.