Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2972. 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 16-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabProject\PMe4plus\Normal_TryAgain\JakeHoot on_PMe4_opt_631Gdp_ultrafine_scfconver9.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conver=9 ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=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//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 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//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------------- JakeHooton_PMe4_opt_631Gdp_ultrafine_scfconver9 ----------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.34788 1.77681 -0.44881 H -0.84575 2.27021 0.39005 H 0.59507 2.28487 -0.66714 H -0.99452 1.80703 -1.3297 C -1.60574 -0.87203 0.37626 H -2.25053 -0.83708 -0.50576 H -1.39792 -1.91252 0.63914 H -2.10071 -0.37307 1.21361 C 0.84823 -0.8478 -1.42841 H 1.78806 -0.3337 -1.64614 H 1.05155 -1.88827 -1.1617 H 0.19831 -0.81355 -2.30672 C 1.1058 -0.05695 1.50088 H 0.60727 0.44109 2.33656 H 1.3077 -1.09923 1.76143 H 2.04538 0.45437 1.27566 P -0.00043 -0.00002 0.00007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0932 estimate D2E/DX2 ! ! R2 R(1,3) 1.0931 estimate D2E/DX2 ! ! R3 R(1,4) 1.0932 estimate D2E/DX2 ! ! R4 R(1,17) 1.8653 estimate D2E/DX2 ! ! R5 R(5,6) 1.0931 estimate D2E/DX2 ! ! R6 R(5,7) 1.0931 estimate D2E/DX2 ! ! R7 R(5,8) 1.0932 estimate D2E/DX2 ! ! R8 R(5,17) 1.8652 estimate D2E/DX2 ! ! R9 R(9,10) 1.0932 estimate D2E/DX2 ! ! R10 R(9,11) 1.0932 estimate D2E/DX2 ! ! R11 R(9,12) 1.0932 estimate D2E/DX2 ! ! R12 R(9,17) 1.8653 estimate D2E/DX2 ! ! R13 R(13,14) 1.0931 estimate D2E/DX2 ! ! R14 R(13,15) 1.0932 estimate D2E/DX2 ! ! R15 R(13,16) 1.0932 estimate D2E/DX2 ! ! R16 R(13,17) 1.8653 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.655 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.6626 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.2756 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.6616 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.2756 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.2949 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.6707 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.655 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.2678 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.6529 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.2622 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.3168 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.6514 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.6566 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.2651 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.6589 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.2901 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.3033 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.6591 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.6564 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.3128 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.6541 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.2929 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.2501 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4851 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4747 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4608 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4839 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.504 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4188 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 59.9323 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 179.9584 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.11 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 179.9188 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.0551 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 59.8765 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -60.075 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 59.9511 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.8827 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 60.0286 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -59.9919 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -179.9556 estimate D2E/DX2 ! ! D13 D(7,5,17,1) -179.9787 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 60.0009 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -59.9628 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -59.9781 estimate D2E/DX2 ! ! D17 D(8,5,17,9) -179.9985 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 60.0378 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.943 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9698 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0143 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.9275 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0457 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9701 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0558 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.971 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9869 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 59.9809 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.0498 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 179.9467 estimate D2E/DX2 ! ! D31 D(15,13,17,1) -179.9947 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 59.9746 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0289 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.0143 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 179.955 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.9515 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.347879 1.776812 -0.448806 2 1 0 -0.845745 2.270210 0.390053 3 1 0 0.595069 2.284871 -0.667136 4 1 0 -0.994520 1.807027 -1.329702 5 6 0 -1.605735 -0.872032 0.376264 6 1 0 -2.250531 -0.837076 -0.505757 7 1 0 -1.397924 -1.912520 0.639139 8 1 0 -2.100713 -0.373074 1.213607 9 6 0 0.848228 -0.847797 -1.428409 10 1 0 1.788061 -0.333702 -1.646140 11 1 0 1.051552 -1.888270 -1.161695 12 1 0 0.198313 -0.813554 -2.306717 13 6 0 1.105798 -0.056951 1.500881 14 1 0 0.607268 0.441088 2.336564 15 1 0 1.307695 -1.099232 1.761427 16 1 0 2.045378 0.454373 1.275662 17 15 0 -0.000425 -0.000022 0.000074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093159 0.000000 3 H 1.093134 1.787123 0.000000 4 H 1.093177 1.787241 1.787211 0.000000 5 C 3.046197 3.232872 3.987262 3.234387 0.000000 6 H 3.233533 3.525780 4.227296 3.041008 1.093135 7 H 3.987153 4.226367 4.826641 4.227777 1.093117 8 H 3.233891 3.039759 4.227187 3.527736 1.093209 9 C 3.046123 3.987269 3.233765 3.233196 3.046205 10 H 3.232664 4.226508 3.039507 3.524998 3.987201 11 H 3.987411 4.827071 4.227064 4.227275 3.234074 12 H 3.234216 4.227556 3.527872 3.040535 3.233635 13 C 3.045840 3.233904 3.231915 3.987223 3.046561 14 H 3.233381 3.040697 3.524471 4.227650 3.234879 15 H 3.987190 4.227424 4.225862 4.827175 3.233940 16 H 3.232695 3.527061 3.037858 4.225941 3.987342 17 P 1.865303 2.453692 2.453674 2.453967 1.865192 6 7 8 9 10 6 H 0.000000 7 H 1.787262 0.000000 8 H 1.787164 1.787126 0.000000 9 C 3.233220 3.233201 3.987714 0.000000 10 H 4.226592 4.226780 4.827242 1.093154 0.000000 11 H 3.526899 3.040316 4.227843 1.093188 1.787125 12 H 3.039876 3.526155 4.227555 1.093155 1.787154 13 C 3.987497 3.233320 3.234837 3.045081 3.231999 14 H 4.228417 3.527253 3.042541 3.986767 4.225696 15 H 4.227271 3.039958 3.527699 3.232551 3.525379 16 H 4.826606 4.226544 4.228308 3.231225 3.037137 17 P 2.453467 2.453376 2.454188 1.865341 2.453578 11 12 13 14 15 11 H 0.000000 12 H 1.787206 0.000000 13 C 3.232025 3.986700 0.000000 14 H 4.226241 4.827155 1.093134 0.000000 15 H 3.038558 4.226362 1.093159 1.787167 0.000000 16 H 3.523688 4.225249 1.093154 1.787135 1.787130 17 P 2.453944 2.454102 1.865313 2.454191 2.453937 16 17 16 H 0.000000 17 P 2.453347 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.347781 1.776944 -0.448361 2 1 0 -0.845846 2.270091 0.390528 3 1 0 0.595216 2.285071 -0.666318 4 1 0 -0.994215 1.807417 -1.329400 5 6 0 -1.605820 -0.872150 0.375627 6 1 0 -2.250408 -0.836935 -0.506535 7 1 0 -1.398066 -1.912715 0.638243 8 1 0 -2.100997 -0.373443 1.213002 9 6 0 0.848568 -0.847370 -1.428461 10 1 0 1.788450 -0.333206 -1.645818 11 1 0 1.051833 -1.887921 -1.162008 12 1 0 0.198859 -0.812869 -2.306911 13 6 0 1.105445 -0.057392 1.501124 14 1 0 0.606716 0.440397 2.336838 15 1 0 1.307285 -1.099749 1.761409 16 1 0 2.045076 0.454003 1.276278 17 15 0 -0.000425 -0.000022 0.000074 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1617689 3.1610591 3.1599608 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 257.5573579073 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 on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 4.11D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. 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) = -500.823832561 A.U. after 12 cycles NFock= 12 Conv=0.57D-09 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.34675 -10.37938 -10.37937 -10.37936 -10.37934 Alpha occ. eigenvalues -- -6.80998 -4.97164 -4.97164 -4.97164 -0.97823 Alpha occ. eigenvalues -- -0.88601 -0.88598 -0.88594 -0.73224 -0.62742 Alpha occ. eigenvalues -- -0.62740 -0.62737 -0.59988 -0.59985 -0.57946 Alpha occ. eigenvalues -- -0.57944 -0.57943 -0.53408 -0.53405 -0.53402 Alpha virt. eigenvalues -- -0.11834 -0.11824 -0.11817 -0.10006 -0.08206 Alpha virt. eigenvalues -- -0.03638 -0.03634 -0.03632 -0.03629 -0.03624 Alpha virt. eigenvalues -- 0.00205 0.00208 0.00209 0.02537 0.02541 Alpha virt. eigenvalues -- 0.02542 0.19417 0.19422 0.19427 0.24148 Alpha virt. eigenvalues -- 0.24153 0.30166 0.43280 0.43286 0.43294 Alpha virt. eigenvalues -- 0.46149 0.46798 0.46811 0.46820 0.56152 Alpha virt. eigenvalues -- 0.56155 0.56185 0.57655 0.57658 0.68440 Alpha virt. eigenvalues -- 0.68443 0.68448 0.68919 0.68933 0.68937 Alpha virt. eigenvalues -- 0.70341 0.70348 0.70351 0.71395 0.73694 Alpha virt. eigenvalues -- 0.73697 0.80480 0.80483 0.80491 1.08434 Alpha virt. eigenvalues -- 1.08454 1.08489 1.22834 1.22836 1.22837 Alpha virt. eigenvalues -- 1.24566 1.29660 1.29663 1.49207 1.49227 Alpha virt. eigenvalues -- 1.49280 1.72250 1.85153 1.85154 1.85157 Alpha virt. eigenvalues -- 1.85222 1.86240 1.86243 1.87466 1.87467 Alpha virt. eigenvalues -- 1.87470 1.92921 1.92922 1.92925 1.93573 Alpha virt. eigenvalues -- 1.93576 1.93578 2.15047 2.15051 2.15057 Alpha virt. eigenvalues -- 2.18238 2.18246 2.18248 2.18972 2.18977 Alpha virt. eigenvalues -- 2.40368 2.46047 2.46054 2.46059 2.61270 Alpha virt. eigenvalues -- 2.61271 2.65424 2.65427 2.65435 2.66840 Alpha virt. eigenvalues -- 2.66846 2.66852 2.95209 3.00591 3.00595 Alpha virt. eigenvalues -- 3.00599 3.22351 3.22354 3.22358 3.23662 Alpha virt. eigenvalues -- 3.23667 3.25202 3.25205 3.25207 3.33748 Alpha virt. eigenvalues -- 4.26172 4.26271 4.26276 4.26291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.129859 0.377844 0.377829 0.377850 -0.027346 -0.001392 2 H 0.377844 0.485531 -0.016951 -0.016939 -0.001396 -0.000121 3 H 0.377829 -0.016951 0.485543 -0.016944 0.001376 0.000001 4 H 0.377850 -0.016939 -0.016944 0.485503 -0.001389 0.000727 5 C -0.027346 -0.001396 0.001376 -0.001389 5.129836 0.377841 6 H -0.001392 -0.000121 0.000001 0.000727 0.377841 0.485515 7 H 0.001376 0.000001 -0.000024 0.000001 0.377839 -0.016934 8 H -0.001393 0.000730 0.000001 -0.000120 0.377846 -0.016948 9 C -0.027342 0.001376 -0.001394 -0.001393 -0.027336 -0.001396 10 H -0.001398 0.000001 0.000729 -0.000121 0.001376 0.000001 11 H 0.001375 -0.000024 0.000001 0.000001 -0.001391 -0.000120 12 H -0.001389 0.000001 -0.000120 0.000729 -0.001392 0.000730 13 C -0.027351 -0.001389 -0.001402 0.001376 -0.027323 0.001375 14 H -0.001390 0.000729 -0.000121 0.000001 -0.001387 0.000001 15 H 0.001376 0.000001 0.000001 -0.000024 -0.001394 0.000001 16 H -0.001400 -0.000120 0.000732 0.000001 0.001376 -0.000024 17 P 0.332825 -0.021923 -0.021896 -0.021916 0.332808 -0.021921 7 8 9 10 11 12 1 C 0.001376 -0.001393 -0.027342 -0.001398 0.001375 -0.001389 2 H 0.000001 0.000730 0.001376 0.000001 -0.000024 0.000001 3 H -0.000024 0.000001 -0.001394 0.000729 0.000001 -0.000120 4 H 0.000001 -0.000120 -0.001393 -0.000121 0.000001 0.000729 5 C 0.377839 0.377846 -0.027336 0.001376 -0.001391 -0.001392 6 H -0.016934 -0.016948 -0.001396 0.000001 -0.000120 0.000730 7 H 0.485530 -0.016949 -0.001395 0.000001 0.000728 -0.000121 8 H -0.016949 0.485463 0.001374 -0.000024 0.000001 0.000001 9 C -0.001395 0.001374 5.129919 0.377829 0.377834 0.377851 10 H 0.000001 -0.000024 0.377829 0.485567 -0.016956 -0.016945 11 H 0.000728 0.000001 0.377834 -0.016956 0.485537 -0.016942 12 H -0.000121 0.000001 0.377851 -0.016945 -0.016942 0.485520 13 C -0.001397 -0.001388 -0.027393 -0.001398 -0.001395 0.001377 14 H -0.000120 0.000725 0.001377 0.000001 0.000001 -0.000024 15 H 0.000729 -0.000120 -0.001395 -0.000121 0.000732 0.000001 16 H 0.000001 0.000001 -0.001401 0.000734 -0.000121 0.000001 17 P -0.021921 -0.021890 0.332839 -0.021903 -0.021904 -0.021921 13 14 15 16 17 1 C -0.027351 -0.001390 0.001376 -0.001400 0.332825 2 H -0.001389 0.000729 0.000001 -0.000120 -0.021923 3 H -0.001402 -0.000121 0.000001 0.000732 -0.021896 4 H 0.001376 0.000001 -0.000024 0.000001 -0.021916 5 C -0.027323 -0.001387 -0.001394 0.001376 0.332808 6 H 0.001375 0.000001 0.000001 -0.000024 -0.021921 7 H -0.001397 -0.000120 0.000729 0.000001 -0.021921 8 H -0.001388 0.000725 -0.000120 0.000001 -0.021890 9 C -0.027393 0.001377 -0.001395 -0.001401 0.332839 10 H -0.001398 0.000001 -0.000121 0.000734 -0.021903 11 H -0.001395 0.000001 0.000732 -0.000121 -0.021904 12 H 0.001377 -0.000024 0.000001 0.000001 -0.021921 13 C 5.129887 0.377865 0.377844 0.377817 0.332839 14 H 0.377865 0.485498 -0.016940 -0.016947 -0.021923 15 H 0.377844 -0.016940 0.485530 -0.016954 -0.021905 16 H 0.377817 -0.016947 -0.016954 0.485604 -0.021907 17 P 0.332839 -0.021923 -0.021905 -0.021907 13.203582 Mulliken charges: 1 1 C -0.509934 2 H 0.192649 3 H 0.192636 4 H 0.192656 5 C -0.509945 6 H 0.192662 7 H 0.192652 8 H 0.192690 9 C -0.509955 10 H 0.192625 11 H 0.192641 12 H 0.192641 13 C -0.509945 14 H 0.192651 15 H 0.192636 16 H 0.192606 17 P 0.728035 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068007 5 C 0.068059 9 C 0.067951 13 C 0.067948 17 P 0.728035 Electronic spatial extent (au): = 625.7111 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0010 Y= -0.0001 Z= 0.0001 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.1545 YY= -31.1583 ZZ= -31.1620 XY= -0.0003 XZ= -0.0008 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0037 YY= 0.0000 ZZ= -0.0037 XY= -0.0003 XZ= -0.0008 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0137 YYY= 1.9647 ZZZ= 0.1928 XYY= -0.7699 XXY= -1.2293 XXZ= 0.7827 XZZ= 1.7703 YZZ= -0.7360 YYZ= -0.9709 XYZ= 0.7848 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -248.8942 YYYY= -243.2921 ZZZZ= -247.1506 XXXY= 6.7828 XXXZ= -0.9067 YYYX= -3.2462 YYYZ= -4.3793 ZZZX= 2.8107 ZZZY= 4.7812 XXYY= -83.0065 XXZZ= -78.9602 YYZZ= -84.4609 XXYZ= -0.4055 YYXZ= -1.9150 ZZXY= -3.5475 N-N= 2.575573579073D+02 E-N=-1.683216420419D+03 KE= 4.976249406754D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002978812 -0.015351631 0.003877875 2 1 0.000168915 -0.000151503 -0.000311041 3 1 -0.000334450 -0.000153401 0.000059839 4 1 0.000235977 0.000003740 0.000327700 5 6 0.013844628 0.007538537 -0.003229208 6 1 0.000195837 -0.000045437 0.000313016 7 1 -0.000118952 0.000325578 -0.000100352 8 1 0.000204511 -0.000179992 -0.000323245 9 6 -0.007337007 0.007304782 0.012315862 10 1 -0.000324883 -0.000191565 0.000055771 11 1 -0.000079927 0.000384584 -0.000108266 12 1 0.000238889 -0.000017025 0.000303486 13 6 -0.009560521 0.000494403 -0.012955325 14 1 0.000171761 -0.000174138 -0.000286099 15 1 -0.000067765 0.000377657 -0.000084193 16 1 -0.000311333 -0.000183936 0.000118214 17 15 0.000095509 0.000019346 0.000025964 ------------------------------------------------------------------- Cartesian Forces: Max 0.015351631 RMS 0.004512911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016437172 RMS 0.003631002 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00300 0.00300 0.00300 0.00302 0.04786 Eigenvalues --- 0.04789 0.04799 0.05792 0.05793 0.05794 Eigenvalues --- 0.05795 0.05797 0.05797 0.05799 0.05799 Eigenvalues --- 0.14411 0.14419 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 0.21578 Eigenvalues --- 0.21580 0.21581 0.21587 0.34444 0.34447 Eigenvalues --- 0.34448 0.34450 0.34450 0.34451 0.34451 Eigenvalues --- 0.34451 0.34453 0.34453 0.34453 0.34455 RFO step: Lambda=-4.89539081D-03 EMin= 2.99912525D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03291937 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06577 -0.00038 0.00000 -0.00110 -0.00110 2.06467 R2 2.06572 -0.00037 0.00000 -0.00106 -0.00106 2.06466 R3 2.06580 -0.00040 0.00000 -0.00115 -0.00115 2.06465 R4 3.52491 -0.01643 0.00000 -0.07444 -0.07444 3.45047 R5 2.06573 -0.00037 0.00000 -0.00106 -0.00106 2.06467 R6 2.06569 -0.00036 0.00000 -0.00102 -0.00102 2.06467 R7 2.06587 -0.00042 0.00000 -0.00121 -0.00121 2.06466 R8 3.52470 -0.01640 0.00000 -0.07430 -0.07430 3.45040 R9 2.06576 -0.00038 0.00000 -0.00109 -0.00109 2.06467 R10 2.06583 -0.00041 0.00000 -0.00116 -0.00116 2.06466 R11 2.06576 -0.00039 0.00000 -0.00110 -0.00110 2.06466 R12 3.52498 -0.01644 0.00000 -0.07448 -0.07448 3.45050 R13 2.06572 -0.00038 0.00000 -0.00108 -0.00108 2.06464 R14 2.06577 -0.00039 0.00000 -0.00112 -0.00112 2.06465 R15 2.06576 -0.00038 0.00000 -0.00108 -0.00108 2.06468 R16 3.52493 -0.01644 0.00000 -0.07447 -0.07447 3.45046 A1 1.91384 -0.00002 0.00000 -0.00008 -0.00008 1.91376 A2 1.91397 -0.00002 0.00000 -0.00018 -0.00018 1.91379 A3 1.90722 0.00003 0.00000 0.00022 0.00022 1.90744 A4 1.91396 -0.00002 0.00000 -0.00017 -0.00017 1.91378 A5 1.90722 0.00003 0.00000 0.00020 0.00020 1.90742 A6 1.90756 0.00001 0.00000 0.00001 0.00001 1.90757 A7 1.91412 -0.00006 0.00000 -0.00032 -0.00032 1.91379 A8 1.91384 -0.00001 0.00000 -0.00008 -0.00008 1.91376 A9 1.90708 0.00005 0.00000 0.00031 0.00031 1.90740 A10 1.91380 -0.00001 0.00000 -0.00005 -0.00005 1.91375 A11 1.90698 0.00007 0.00000 0.00045 0.00045 1.90743 A12 1.90794 -0.00005 0.00000 -0.00031 -0.00031 1.90763 A13 1.91378 -0.00001 0.00000 -0.00003 -0.00003 1.91375 A14 1.91387 -0.00002 0.00000 -0.00011 -0.00011 1.91376 A15 1.90704 0.00003 0.00000 0.00024 0.00024 1.90727 A16 1.91391 -0.00001 0.00000 -0.00012 -0.00012 1.91378 A17 1.90747 0.00000 0.00000 0.00000 0.00000 1.90747 A18 1.90770 0.00001 0.00000 0.00003 0.00003 1.90773 A19 1.91391 -0.00001 0.00000 -0.00012 -0.00012 1.91380 A20 1.91387 -0.00002 0.00000 -0.00012 -0.00012 1.91375 A21 1.90787 -0.00001 0.00000 -0.00009 -0.00009 1.90778 A22 1.91383 -0.00003 0.00000 -0.00012 -0.00012 1.91371 A23 1.90752 0.00001 0.00000 0.00002 0.00002 1.90754 A24 1.90677 0.00006 0.00000 0.00041 0.00041 1.90719 A25 1.91088 0.00001 0.00000 -0.00013 -0.00013 1.91074 A26 1.91069 -0.00001 0.00000 -0.00006 -0.00006 1.91064 A27 1.91045 0.00000 0.00000 0.00008 0.00008 1.91053 A28 1.91085 -0.00002 0.00000 -0.00020 -0.00020 1.91066 A29 1.91121 -0.00002 0.00000 -0.00014 -0.00014 1.91107 A30 1.90972 0.00004 0.00000 0.00044 0.00044 1.91016 D1 1.04602 0.00000 0.00000 0.00025 0.00025 1.04627 D2 3.14087 -0.00002 0.00000 -0.00010 -0.00010 3.14076 D3 -1.04912 0.00002 0.00000 0.00045 0.00045 -1.04867 D4 3.14017 0.00001 0.00000 0.00041 0.00041 3.14059 D5 -1.04816 -0.00001 0.00000 0.00006 0.00006 -1.04810 D6 1.04504 0.00003 0.00000 0.00061 0.00061 1.04566 D7 -1.04851 0.00000 0.00000 0.00033 0.00033 -1.04818 D8 1.04634 -0.00002 0.00000 -0.00003 -0.00003 1.04632 D9 3.13954 0.00002 0.00000 0.00053 0.00053 3.14008 D10 1.04770 -0.00001 0.00000 -0.00027 -0.00027 1.04742 D11 -1.04706 0.00001 0.00000 0.00000 0.00000 -1.04706 D12 -3.14082 -0.00002 0.00000 -0.00034 -0.00034 -3.14116 D13 -3.14122 0.00000 0.00000 -0.00020 -0.00020 -3.14142 D14 1.04721 0.00002 0.00000 0.00007 0.00007 1.04728 D15 -1.04655 -0.00001 0.00000 -0.00027 -0.00027 -1.04682 D16 -1.04681 0.00000 0.00000 -0.00018 -0.00018 -1.04699 D17 -3.14157 0.00002 0.00000 0.00009 0.00009 -3.14148 D18 1.04786 -0.00001 0.00000 -0.00025 -0.00025 1.04761 D19 1.04620 0.00001 0.00000 0.00031 0.00031 1.04651 D20 3.14107 0.00000 0.00000 -0.00001 -0.00001 3.14106 D21 -1.04745 -0.00001 0.00000 -0.00003 -0.00003 -1.04747 D22 3.14033 0.00001 0.00000 0.00042 0.00042 3.14075 D23 -1.04799 0.00001 0.00000 0.00010 0.00010 -1.04789 D24 1.04668 0.00000 0.00000 0.00008 0.00008 1.04676 D25 -1.04817 0.00000 0.00000 0.00028 0.00028 -1.04789 D26 1.04669 0.00000 0.00000 -0.00003 -0.00003 1.04666 D27 3.14136 -0.00001 0.00000 -0.00005 -0.00005 3.14131 D28 1.04686 0.00000 0.00000 -0.00004 -0.00004 1.04683 D29 -1.04807 0.00000 0.00000 0.00016 0.00016 -1.04791 D30 3.14066 0.00001 0.00000 0.00021 0.00021 3.14088 D31 -3.14150 -0.00001 0.00000 -0.00022 -0.00022 3.14147 D32 1.04675 -0.00001 0.00000 -0.00002 -0.00002 1.04673 D33 -1.04770 0.00000 0.00000 0.00003 0.00003 -1.04767 D34 -1.04745 0.00000 0.00000 -0.00009 -0.00009 -1.04754 D35 3.14081 0.00000 0.00000 0.00010 0.00010 3.14091 D36 1.04635 0.00001 0.00000 0.00015 0.00015 1.04651 Item Value Threshold Converged? Maximum Force 0.016437 0.000450 NO RMS Force 0.003631 0.000300 NO Maximum Displacement 0.071267 0.001800 NO RMS Displacement 0.032919 0.001200 NO Predicted change in Energy=-2.501971D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340470 1.739231 -0.439366 2 1 0 -0.837963 2.232583 0.398983 3 1 0 0.601778 2.247246 -0.658007 4 1 0 -0.986991 1.769314 -1.319596 5 6 0 -1.571568 -0.853679 0.368262 6 1 0 -2.216320 -0.818726 -0.513096 7 1 0 -1.364343 -1.893771 0.630922 8 1 0 -2.065994 -0.354889 1.205198 9 6 0 0.830267 -0.829849 -1.398434 10 1 0 1.769686 -0.316304 -1.616351 11 1 0 1.033275 -1.869822 -1.132055 12 1 0 0.180565 -0.795479 -2.276167 13 6 0 1.082423 -0.055683 1.469439 14 1 0 0.583822 0.442002 2.304544 15 1 0 1.284149 -1.097379 1.729960 16 1 0 2.021670 0.455368 1.244982 17 15 0 -0.000096 -0.000012 0.000091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092577 0.000000 3 H 1.092572 1.786140 0.000000 4 H 1.092566 1.786153 1.786143 0.000000 5 C 2.981786 3.172402 3.923315 3.173435 0.000000 6 H 3.172916 3.470193 4.166876 2.976515 1.092574 7 H 3.923332 4.166253 4.761827 4.167146 1.092576 8 H 3.172911 2.975408 4.166491 3.471465 1.092571 9 C 2.981712 3.923288 3.173162 3.172426 2.981710 10 H 3.172267 4.166321 2.975605 3.469457 3.923192 11 H 3.923297 4.761863 4.166673 4.166528 3.173122 12 H 3.173338 4.166892 3.471893 2.975967 3.172753 13 C 2.981590 3.173313 3.171834 3.923239 2.982123 14 H 3.172721 2.976376 3.469285 4.166965 3.173907 15 H 3.923228 4.166954 4.165877 4.761911 3.173126 16 H 3.172544 3.471557 2.974607 4.166000 3.923468 17 P 1.825909 2.417771 2.417750 2.417860 1.825875 6 7 8 9 10 6 H 0.000000 7 H 1.786159 0.000000 8 H 1.786135 1.786131 0.000000 9 C 3.172639 3.172780 3.923368 0.000000 10 H 4.166274 4.166626 4.761834 1.092576 0.000000 11 H 3.470991 2.976111 4.166922 1.092572 1.786130 12 H 2.975570 3.470469 4.166659 1.092571 1.786133 13 C 3.923568 3.173065 3.173622 2.981209 3.172122 14 H 4.167652 3.471627 2.977435 3.923058 4.165899 15 H 4.166800 2.976009 3.471328 3.172448 3.470392 16 H 4.761797 4.166606 4.167384 3.171572 2.974257 17 P 2.417705 2.417734 2.417882 1.825926 2.417655 11 12 13 14 15 11 H 0.000000 12 H 1.786147 0.000000 13 C 3.171953 3.923036 0.000000 14 H 4.166143 4.762026 1.092562 0.000000 15 H 2.975018 4.166304 1.092564 1.786141 0.000000 16 H 3.468968 4.165667 1.092583 1.786128 1.786103 17 P 2.417809 2.418007 1.825905 2.418024 2.417839 16 17 16 H 0.000000 17 P 2.417574 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131563 1.748536 -0.509188 2 1 0 -0.464012 2.348208 0.341457 3 1 0 0.846047 2.100412 -0.847088 4 1 0 -0.854530 1.833929 -1.323882 5 6 0 -1.631201 -0.592998 0.567545 6 1 0 -2.351845 -0.503108 -0.248734 7 1 0 -1.549040 -1.639186 0.871621 8 1 0 -1.959998 0.011526 1.416164 9 6 0 0.553853 -1.007160 -1.418557 10 1 0 1.529545 -0.649369 -1.755803 11 1 0 0.632265 -2.052435 -1.110391 12 1 0 -0.171373 -0.916946 -2.230726 13 6 0 1.209096 -0.148399 1.360075 14 1 0 0.875842 0.455568 2.207341 15 1 0 1.285393 -1.195455 1.662647 16 1 0 2.183586 0.206654 1.016499 17 15 0 -0.000200 0.000022 0.000110 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2861141 3.2856326 3.2849720 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 261.8999374888 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 on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.52D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\PMe4plus\Normal_TryAgain\JakeHooton_PMe4_opt_631Gdp_ultrafine_scfconver9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995698 0.026824 -0.050024 0.073234 Ang= 10.63 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=48791656. 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) = -500.826749350 A.U. after 11 cycles NFock= 11 Conv=0.38D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001154306 -0.005921034 0.001502939 2 1 -0.000150398 0.001099418 -0.000432550 3 1 -0.000378282 0.001095562 -0.000262601 4 1 -0.000131705 0.001163389 -0.000157503 5 6 0.005346323 0.002899192 -0.001238091 6 1 -0.000959522 -0.000586322 0.000387451 7 1 -0.001101556 -0.000411860 0.000205484 8 1 -0.000979014 -0.000651555 0.000118286 9 6 -0.002830071 0.002827756 0.004755275 10 1 0.000415920 -0.000648456 -0.000917760 11 1 0.000524562 -0.000394813 -0.000984170 12 1 0.000660320 -0.000560603 -0.000801392 13 6 -0.003683650 0.000195758 -0.004995571 14 1 0.000801494 -0.000114554 0.000857850 15 1 0.000697011 0.000120299 0.000951191 16 1 0.000580677 -0.000118046 0.001035829 17 15 0.000033584 0.000005868 -0.000024668 ------------------------------------------------------------------- Cartesian Forces: Max 0.005921034 RMS 0.001832528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002689613 RMS 0.000885846 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 Update second derivatives using D2CorX and points 1 2 DE= -2.92D-03 DEPred=-2.50D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 5.0454D-01 4.4673D-01 Trust test= 1.17D+00 RLast= 1.49D-01 DXMaxT set to 4.47D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00300 0.00300 0.00300 0.00302 0.04788 Eigenvalues --- 0.04791 0.04795 0.05792 0.05793 0.05794 Eigenvalues --- 0.05795 0.05795 0.05795 0.05796 0.05796 Eigenvalues --- 0.13599 0.14412 0.14417 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21579 Eigenvalues --- 0.21580 0.21585 0.21659 0.34445 0.34447 Eigenvalues --- 0.34448 0.34450 0.34450 0.34451 0.34451 Eigenvalues --- 0.34452 0.34453 0.34453 0.34455 0.34558 RFO step: Lambda=-3.02245092D-04 EMin= 2.99912417D-03 Quartic linear search produced a step of 0.17402. Iteration 1 RMS(Cart)= 0.00439204 RMS(Int)= 0.00003974 Iteration 2 RMS(Cart)= 0.00004757 RMS(Int)= 0.00002240 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06467 0.00023 -0.00019 0.00093 0.00074 2.06541 R2 2.06466 0.00024 -0.00019 0.00093 0.00075 2.06541 R3 2.06465 0.00024 -0.00020 0.00095 0.00075 2.06540 R4 3.45047 -0.00269 -0.01295 -0.00470 -0.01766 3.43281 R5 2.06467 0.00024 -0.00018 0.00093 0.00075 2.06542 R6 2.06467 0.00023 -0.00018 0.00092 0.00074 2.06541 R7 2.06466 0.00024 -0.00021 0.00095 0.00074 2.06540 R8 3.45040 -0.00268 -0.01293 -0.00464 -0.01757 3.43283 R9 2.06467 0.00024 -0.00019 0.00094 0.00075 2.06542 R10 2.06466 0.00023 -0.00020 0.00094 0.00074 2.06540 R11 2.06466 0.00023 -0.00019 0.00093 0.00074 2.06540 R12 3.45050 -0.00269 -0.01296 -0.00468 -0.01765 3.43285 R13 2.06464 0.00024 -0.00019 0.00094 0.00076 2.06540 R14 2.06465 0.00024 -0.00020 0.00096 0.00077 2.06541 R15 2.06468 0.00023 -0.00019 0.00092 0.00073 2.06542 R16 3.45046 -0.00268 -0.01296 -0.00467 -0.01763 3.43283 A1 1.91376 -0.00120 -0.00001 -0.00880 -0.00885 1.90491 A2 1.91379 -0.00120 -0.00003 -0.00879 -0.00886 1.90494 A3 1.90744 0.00122 0.00004 0.00887 0.00887 1.91631 A4 1.91378 -0.00120 -0.00003 -0.00874 -0.00881 1.90497 A5 1.90742 0.00121 0.00003 0.00886 0.00885 1.91627 A6 1.90757 0.00120 0.00000 0.00877 0.00873 1.91630 A7 1.91379 -0.00121 -0.00006 -0.00880 -0.00890 1.90489 A8 1.91376 -0.00120 -0.00001 -0.00876 -0.00882 1.90494 A9 1.90740 0.00121 0.00005 0.00882 0.00884 1.91624 A10 1.91375 -0.00120 -0.00001 -0.00879 -0.00884 1.90491 A11 1.90743 0.00122 0.00008 0.00888 0.00891 1.91635 A12 1.90763 0.00120 -0.00005 0.00883 0.00874 1.91637 A13 1.91375 -0.00120 -0.00001 -0.00879 -0.00884 1.90491 A14 1.91376 -0.00120 -0.00002 -0.00879 -0.00886 1.90490 A15 1.90727 0.00123 0.00004 0.00898 0.00898 1.91625 A16 1.91378 -0.00120 -0.00002 -0.00877 -0.00883 1.90495 A17 1.90747 0.00120 0.00000 0.00881 0.00877 1.91624 A18 1.90773 0.00120 0.00000 0.00875 0.00871 1.91644 A19 1.91380 -0.00120 -0.00002 -0.00879 -0.00885 1.90495 A20 1.91375 -0.00120 -0.00002 -0.00878 -0.00884 1.90491 A21 1.90778 0.00119 -0.00001 0.00874 0.00868 1.91646 A22 1.91371 -0.00120 -0.00002 -0.00874 -0.00880 1.90491 A23 1.90754 0.00120 0.00000 0.00882 0.00878 1.91633 A24 1.90719 0.00122 0.00007 0.00893 0.00896 1.91615 A25 1.91074 0.00000 -0.00002 -0.00006 -0.00009 1.91066 A26 1.91064 -0.00001 -0.00001 0.00004 0.00003 1.91067 A27 1.91053 0.00000 0.00001 0.00002 0.00004 1.91057 A28 1.91066 0.00000 -0.00003 0.00002 -0.00001 1.91065 A29 1.91107 -0.00002 -0.00002 -0.00020 -0.00023 1.91084 A30 1.91016 0.00002 0.00008 0.00018 0.00026 1.91042 D1 1.04627 -0.00001 0.00004 -0.00032 -0.00028 1.04599 D2 3.14076 -0.00001 -0.00002 -0.00031 -0.00033 3.14044 D3 -1.04867 0.00001 0.00008 -0.00005 0.00003 -1.04863 D4 3.14059 0.00000 0.00007 -0.00031 -0.00024 3.14035 D5 -1.04810 -0.00001 0.00001 -0.00030 -0.00029 -1.04839 D6 1.04566 0.00001 0.00011 -0.00004 0.00007 1.04573 D7 -1.04818 0.00000 0.00006 -0.00030 -0.00024 -1.04842 D8 1.04632 -0.00001 0.00000 -0.00028 -0.00029 1.04603 D9 3.14008 0.00001 0.00009 -0.00002 0.00007 3.14015 D10 1.04742 0.00000 -0.00005 0.00032 0.00028 1.04770 D11 -1.04706 0.00001 0.00000 0.00030 0.00030 -1.04676 D12 -3.14116 -0.00001 -0.00006 0.00019 0.00013 -3.14102 D13 -3.14142 0.00000 -0.00004 0.00031 0.00027 -3.14115 D14 1.04728 0.00001 0.00001 0.00028 0.00029 1.04757 D15 -1.04682 -0.00001 -0.00005 0.00017 0.00013 -1.04669 D16 -1.04699 0.00000 -0.00003 0.00032 0.00029 -1.04671 D17 -3.14148 0.00001 0.00002 0.00029 0.00031 -3.14117 D18 1.04761 0.00000 -0.00004 0.00018 0.00014 1.04775 D19 1.04651 0.00000 0.00005 0.00032 0.00038 1.04689 D20 3.14106 0.00000 0.00000 0.00028 0.00028 3.14134 D21 -1.04747 -0.00001 0.00000 0.00016 0.00015 -1.04732 D22 3.14075 0.00001 0.00007 0.00037 0.00044 3.14119 D23 -1.04789 0.00001 0.00002 0.00033 0.00035 -1.04754 D24 1.04676 0.00000 0.00001 0.00020 0.00022 1.04698 D25 -1.04789 0.00000 0.00005 0.00031 0.00036 -1.04753 D26 1.04666 0.00000 -0.00001 0.00027 0.00027 1.04693 D27 3.14131 -0.00001 -0.00001 0.00015 0.00014 3.14145 D28 1.04683 0.00000 -0.00001 0.00014 0.00014 1.04696 D29 -1.04791 0.00000 0.00003 0.00033 0.00036 -1.04755 D30 3.14088 0.00000 0.00004 0.00032 0.00036 3.14123 D31 3.14147 -0.00001 -0.00004 0.00007 0.00003 3.14150 D32 1.04673 0.00000 0.00000 0.00025 0.00025 1.04698 D33 -1.04767 0.00000 0.00001 0.00024 0.00025 -1.04742 D34 -1.04754 0.00000 -0.00002 0.00015 0.00014 -1.04741 D35 3.14091 0.00000 0.00002 0.00034 0.00036 3.14127 D36 1.04651 0.00000 0.00003 0.00033 0.00036 1.04686 Item Value Threshold Converged? Maximum Force 0.002690 0.000450 NO RMS Force 0.000886 0.000300 NO Maximum Displacement 0.016826 0.001800 NO RMS Displacement 0.004414 0.001200 NO Predicted change in Energy=-2.340551D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.338705 1.730327 -0.437143 2 1 0 -0.836901 2.231976 0.396362 3 1 0 0.598977 2.246818 -0.657531 4 1 0 -0.985267 1.769926 -1.317459 5 6 0 -1.563354 -0.849283 0.366480 6 1 0 -2.215112 -0.819443 -0.510393 7 1 0 -1.365562 -1.891218 0.630733 8 1 0 -2.065172 -0.356402 1.203031 9 6 0 0.826005 -0.825603 -1.391477 10 1 0 1.767631 -0.318434 -1.616671 11 1 0 1.032749 -1.867435 -1.133777 12 1 0 0.182667 -0.795643 -2.274532 13 6 0 1.076852 -0.055400 1.462016 14 1 0 0.585315 0.440370 2.302951 15 1 0 1.284151 -1.094551 1.729924 16 1 0 2.019523 0.454141 1.246786 17 15 0 0.000093 0.000003 0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092969 0.000000 3 H 1.092969 1.781195 0.000000 4 H 1.092962 1.781203 1.781224 0.000000 5 C 2.966473 3.165878 3.912814 3.167032 0.000000 6 H 3.166638 3.468837 4.164457 2.978038 1.092971 7 H 3.912849 4.163550 4.758401 4.164620 1.092969 8 H 3.166275 2.976419 4.163668 3.469919 1.092964 9 C 2.966494 3.912853 3.167016 3.165906 2.966481 10 H 3.166285 4.164190 2.977619 3.468317 3.912818 11 H 3.912809 4.758370 4.164378 4.163715 3.166568 12 H 3.166757 4.164093 3.470529 2.976945 3.166451 13 C 2.966384 3.167043 3.165605 3.912753 2.966671 14 H 3.166373 2.977857 3.468125 4.164350 3.167002 15 H 3.912771 4.164497 4.163430 4.758364 3.166610 16 H 3.166309 3.470314 2.976250 4.163581 3.912910 17 P 1.816565 2.416476 2.416443 2.416461 1.816578 6 7 8 9 10 6 H 0.000000 7 H 1.781181 0.000000 8 H 1.781210 1.781190 0.000000 9 C 3.166188 3.166676 3.912867 0.000000 10 H 4.163785 4.164297 4.758417 1.092974 0.000000 11 H 3.469221 2.977575 4.164253 1.092962 1.781191 12 H 2.976928 3.469563 4.164031 1.092962 1.781185 13 C 3.912951 3.166488 3.167016 2.966237 3.166177 14 H 4.164664 3.469659 2.978212 3.912725 4.163783 15 H 4.164078 2.977226 3.469934 3.166287 3.469266 16 H 4.758343 4.164016 4.164568 3.165859 2.976526 17 P 2.416430 2.416515 2.416528 1.816588 2.416453 11 12 13 14 15 11 H 0.000000 12 H 1.781207 0.000000 13 C 3.166000 3.912712 0.000000 14 H 4.163804 4.758487 1.092963 0.000000 15 H 2.976799 4.163925 1.092969 1.781212 0.000000 16 H 3.468504 4.163614 1.092971 1.781187 1.781191 17 P 2.416438 2.416593 1.816575 2.416599 2.416497 16 17 16 H 0.000000 17 P 2.416360 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203196 1.658643 -0.712416 2 1 0 -0.569547 2.347839 0.052684 3 1 0 0.757000 2.019516 -1.089740 4 1 0 -0.921172 1.622489 -1.535683 5 6 0 -1.599974 -0.590225 0.626078 6 1 0 -2.323755 -0.634754 -0.191689 7 1 0 -1.483735 -1.588106 1.056547 8 1 0 -1.970508 0.091319 1.395996 9 6 0 0.606961 -1.138281 -1.278937 10 1 0 1.569688 -0.787797 -1.659606 11 1 0 0.731472 -2.138194 -0.855576 12 1 0 -0.109038 -1.184702 -2.103412 13 6 0 1.196286 0.069858 1.365237 14 1 0 0.836632 0.753794 2.138185 15 1 0 1.322559 -0.925768 1.798095 16 1 0 2.161208 0.424229 0.993845 17 15 0 -0.000084 0.000011 0.000039 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3103514 3.3101053 3.3097670 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.7271926889 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 on. 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: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\PMe4plus\Normal_TryAgain\JakeHooton_PMe4_opt_631Gdp_ultrafine_scfconver9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997936 0.060147 0.003032 -0.022311 Ang= 7.36 deg. Keep R1 ints in memory in canonical form, NReq=48791656. 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) = -500.827002429 A.U. after 9 cycles NFock= 9 Conv=0.36D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157614 -0.000814481 0.000206762 2 1 -0.000088903 0.000327316 -0.000021899 3 1 -0.000001850 0.000325145 -0.000093422 4 1 -0.000101507 0.000303634 -0.000133895 5 6 0.000730082 0.000396032 -0.000172972 6 1 -0.000308238 -0.000138962 0.000008709 7 1 -0.000247541 -0.000211440 0.000079857 8 1 -0.000297948 -0.000110483 0.000115589 9 6 -0.000385612 0.000394838 0.000662643 10 1 0.000198480 -0.000111622 -0.000249524 11 1 0.000154421 -0.000213245 -0.000226190 12 1 0.000094404 -0.000138048 -0.000291252 13 6 -0.000510179 0.000023918 -0.000679189 14 1 0.000147075 0.000021087 0.000302421 15 1 0.000191043 -0.000074839 0.000263564 16 1 0.000246791 0.000023170 0.000242327 17 15 0.000021868 -0.000002021 -0.000013531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814481 RMS 0.000290416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000310361 RMS 0.000177951 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= -2.53D-04 DEPred=-2.34D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.59D-02 DXNew= 7.5130D-01 1.6766D-01 Trust test= 1.08D+00 RLast= 5.59D-02 DXMaxT set to 4.47D-01 ITU= 1 1 0 Eigenvalues --- 0.00300 0.00300 0.00300 0.00302 0.04790 Eigenvalues --- 0.04791 0.04793 0.05700 0.05700 0.05701 Eigenvalues --- 0.05701 0.05701 0.05702 0.05702 0.05702 Eigenvalues --- 0.11876 0.14414 0.14416 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21579 Eigenvalues --- 0.21580 0.21586 0.24106 0.34445 0.34447 Eigenvalues --- 0.34448 0.34450 0.34450 0.34451 0.34451 Eigenvalues --- 0.34452 0.34453 0.34453 0.34455 0.34606 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.44243687D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13938 -0.13938 Iteration 1 RMS(Cart)= 0.00155599 RMS(Int)= 0.00000474 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06541 0.00017 0.00010 0.00045 0.00056 2.06597 R2 2.06541 0.00017 0.00010 0.00044 0.00054 2.06596 R3 2.06540 0.00018 0.00010 0.00047 0.00057 2.06597 R4 3.43281 0.00015 -0.00246 0.00193 -0.00054 3.43227 R5 2.06542 0.00017 0.00010 0.00045 0.00055 2.06597 R6 2.06541 0.00018 0.00010 0.00046 0.00056 2.06598 R7 2.06540 0.00018 0.00010 0.00046 0.00056 2.06596 R8 3.43283 0.00014 -0.00245 0.00187 -0.00058 3.43226 R9 2.06542 0.00017 0.00010 0.00044 0.00054 2.06597 R10 2.06540 0.00018 0.00010 0.00047 0.00057 2.06597 R11 2.06540 0.00018 0.00010 0.00046 0.00056 2.06596 R12 3.43285 0.00014 -0.00246 0.00186 -0.00060 3.43225 R13 2.06540 0.00018 0.00011 0.00046 0.00056 2.06596 R14 2.06541 0.00017 0.00011 0.00044 0.00055 2.06596 R15 2.06542 0.00018 0.00010 0.00046 0.00056 2.06598 R16 3.43283 0.00015 -0.00246 0.00191 -0.00055 3.43228 A1 1.90491 -0.00030 -0.00123 -0.00096 -0.00220 1.90271 A2 1.90494 -0.00030 -0.00123 -0.00100 -0.00224 1.90270 A3 1.91631 0.00030 0.00124 0.00096 0.00219 1.91850 A4 1.90497 -0.00031 -0.00123 -0.00102 -0.00226 1.90271 A5 1.91627 0.00030 0.00123 0.00096 0.00219 1.91846 A6 1.91630 0.00031 0.00122 0.00103 0.00224 1.91853 A7 1.90489 -0.00030 -0.00124 -0.00092 -0.00217 1.90272 A8 1.90494 -0.00030 -0.00123 -0.00098 -0.00222 1.90272 A9 1.91624 0.00030 0.00123 0.00099 0.00221 1.91845 A10 1.90491 -0.00030 -0.00123 -0.00096 -0.00220 1.90272 A11 1.91635 0.00029 0.00124 0.00090 0.00213 1.91848 A12 1.91637 0.00029 0.00122 0.00094 0.00215 1.91852 A13 1.90491 -0.00030 -0.00123 -0.00097 -0.00221 1.90271 A14 1.90490 -0.00030 -0.00123 -0.00096 -0.00220 1.90270 A15 1.91625 0.00030 0.00125 0.00097 0.00221 1.91846 A16 1.90495 -0.00030 -0.00123 -0.00101 -0.00225 1.90270 A17 1.91624 0.00031 0.00122 0.00105 0.00226 1.91850 A18 1.91644 0.00029 0.00121 0.00089 0.00209 1.91853 A19 1.90495 -0.00030 -0.00123 -0.00099 -0.00223 1.90271 A20 1.90491 -0.00030 -0.00123 -0.00096 -0.00220 1.90270 A21 1.91646 0.00029 0.00121 0.00093 0.00213 1.91859 A22 1.90491 -0.00030 -0.00123 -0.00096 -0.00220 1.90271 A23 1.91633 0.00029 0.00122 0.00090 0.00211 1.91844 A24 1.91615 0.00031 0.00125 0.00106 0.00230 1.91845 A25 1.91066 0.00000 -0.00001 -0.00004 -0.00005 1.91061 A26 1.91067 -0.00001 0.00000 0.00001 0.00002 1.91069 A27 1.91057 0.00001 0.00001 0.00008 0.00008 1.91066 A28 1.91065 0.00000 0.00000 -0.00003 -0.00003 1.91062 A29 1.91084 -0.00001 -0.00003 -0.00014 -0.00017 1.91067 A30 1.91042 0.00001 0.00004 0.00011 0.00014 1.91056 D1 1.04599 0.00000 -0.00004 0.00053 0.00050 1.04649 D2 3.14044 0.00000 -0.00005 0.00049 0.00044 3.14088 D3 -1.04863 0.00001 0.00000 0.00068 0.00068 -1.04795 D4 3.14035 0.00000 -0.00003 0.00055 0.00051 3.14086 D5 -1.04839 0.00000 -0.00004 0.00050 0.00046 -1.04793 D6 1.04573 0.00001 0.00001 0.00069 0.00070 1.04643 D7 -1.04842 0.00000 -0.00003 0.00052 0.00049 -1.04792 D8 1.04603 0.00000 -0.00004 0.00048 0.00044 1.04647 D9 3.14015 0.00001 0.00001 0.00067 0.00068 3.14082 D10 1.04770 0.00000 0.00004 -0.00021 -0.00017 1.04753 D11 -1.04676 0.00000 0.00004 -0.00018 -0.00014 -1.04690 D12 -3.14102 0.00000 0.00002 -0.00022 -0.00020 -3.14122 D13 -3.14115 0.00000 0.00004 -0.00016 -0.00013 -3.14128 D14 1.04757 0.00000 0.00004 -0.00014 -0.00010 1.04747 D15 -1.04669 0.00000 0.00002 -0.00018 -0.00016 -1.04685 D16 -1.04671 0.00000 0.00004 -0.00020 -0.00016 -1.04687 D17 -3.14117 0.00000 0.00004 -0.00018 -0.00013 -3.14130 D18 1.04775 0.00000 0.00002 -0.00021 -0.00019 1.04756 D19 1.04689 0.00000 0.00005 0.00017 0.00023 1.04711 D20 3.14134 0.00000 0.00004 0.00012 0.00016 3.14150 D21 -1.04732 -0.00001 0.00002 0.00000 0.00002 -1.04730 D22 3.14119 0.00001 0.00006 0.00024 0.00030 3.14149 D23 -1.04754 0.00001 0.00005 0.00019 0.00023 -1.04731 D24 1.04698 0.00000 0.00003 0.00007 0.00010 1.04708 D25 -1.04753 0.00000 0.00005 0.00020 0.00025 -1.04728 D26 1.04693 0.00000 0.00004 0.00015 0.00018 1.04711 D27 3.14145 -0.00001 0.00002 0.00003 0.00005 3.14150 D28 1.04696 0.00000 0.00002 0.00006 0.00008 1.04704 D29 -1.04755 0.00000 0.00005 0.00014 0.00019 -1.04736 D30 3.14123 0.00000 0.00005 0.00019 0.00024 3.14147 D31 3.14150 0.00000 0.00000 -0.00003 -0.00002 3.14147 D32 1.04698 0.00000 0.00003 0.00006 0.00009 1.04707 D33 -1.04742 0.00000 0.00003 0.00010 0.00014 -1.04728 D34 -1.04741 0.00000 0.00002 0.00001 0.00003 -1.04738 D35 3.14127 0.00000 0.00005 0.00009 0.00014 3.14141 D36 1.04686 0.00000 0.00005 0.00014 0.00019 1.04705 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000178 0.000300 YES Maximum Displacement 0.004416 0.001800 NO RMS Displacement 0.001556 0.001200 NO Predicted change in Energy=-8.324415D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.338666 1.730049 -0.437168 2 1 0 -0.836634 2.233988 0.395477 3 1 0 0.597965 2.248606 -0.658600 4 1 0 -0.985801 1.772026 -1.317327 5 6 0 -1.562957 -0.849129 0.366424 6 1 0 -2.216661 -0.820402 -0.509401 7 1 0 -1.367383 -1.891725 0.630957 8 1 0 -2.066593 -0.357742 1.203149 9 6 0 0.825914 -0.825474 -1.391289 10 1 0 1.768275 -0.319850 -1.618275 11 1 0 1.033533 -1.867994 -1.135809 12 1 0 0.184034 -0.796492 -2.275805 13 6 0 1.076575 -0.055398 1.461893 14 1 0 0.586557 0.439891 2.304382 15 1 0 1.285231 -1.094112 1.731617 16 1 0 2.020296 0.453875 1.249123 17 15 0 0.000206 0.000031 -0.000038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093263 0.000000 3 H 1.093257 1.780271 0.000000 4 H 1.093264 1.780269 1.780271 0.000000 5 C 2.965941 3.167648 3.913594 3.168371 0.000000 6 H 3.168104 3.471682 4.166916 2.981349 1.093262 7 H 3.913617 4.166371 4.761081 4.167072 1.093268 8 H 3.167845 2.980301 4.166417 3.472293 1.093260 9 C 2.966023 3.913682 3.168401 3.167774 2.965944 10 H 3.168012 4.166874 2.981203 3.471520 3.913601 11 H 3.913687 4.761157 4.166995 4.166582 3.168052 12 H 3.168156 4.166692 3.472653 2.980684 3.167984 13 C 2.966001 3.168422 3.167648 3.913686 2.966006 14 H 3.168066 2.981303 3.471432 4.166974 3.168228 15 H 3.913637 4.166993 4.166442 4.761134 3.167956 16 H 3.168106 3.472688 2.980518 4.166630 3.913653 17 P 1.816282 2.418118 2.418080 2.418145 1.816273 6 7 8 9 10 6 H 0.000000 7 H 1.780287 0.000000 8 H 1.780281 1.780281 0.000000 9 C 3.167809 3.168111 3.913627 0.000000 10 H 4.166517 4.166796 4.761101 1.093262 0.000000 11 H 3.471829 2.981011 4.166817 1.093263 1.780272 12 H 2.980619 3.472131 4.166646 1.093261 1.780267 13 C 3.913647 3.167883 3.168259 2.965889 3.167937 14 H 4.166982 3.471983 2.981298 3.913621 4.166642 15 H 4.166572 2.980604 3.472210 3.167915 3.471972 16 H 4.761091 4.166573 4.166952 3.167816 2.980627 17 P 2.418069 2.418097 2.418122 1.816270 2.418075 11 12 13 14 15 11 H 0.000000 12 H 1.780269 0.000000 13 C 3.167872 3.913597 0.000000 14 H 4.166658 4.761175 1.093260 0.000000 15 H 2.980667 4.166611 1.093259 1.780273 0.000000 16 H 3.471696 4.166580 1.093269 1.780274 1.780277 17 P 2.418111 2.418132 1.816283 2.418188 2.418071 16 17 16 H 0.000000 17 P 2.418086 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309611 1.093651 -0.622725 2 1 0 -1.908982 1.469250 0.210885 3 1 0 -0.866557 1.940793 -1.153067 4 1 0 -1.959052 0.543846 -1.309141 5 6 0 -0.749047 -1.401569 0.879427 6 1 0 -1.395811 -1.964281 0.200992 7 1 0 0.033259 -2.064884 1.257902 8 1 0 -1.345435 -1.037913 1.720435 9 6 0 0.986897 -0.617604 -1.394055 10 1 0 1.441359 0.220591 -1.928953 11 1 0 1.777959 -1.277054 -1.027217 12 1 0 0.348646 -1.176323 -2.083757 13 6 0 1.071768 0.925509 1.137367 14 1 0 0.484897 1.301046 1.979845 15 1 0 1.863101 0.273619 1.516902 16 1 0 1.526850 1.771299 0.615086 17 15 0 -0.000018 0.000006 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3095708 3.3094512 3.3093470 Standard basis: 6-31G(d,p) (6D, 7F) There are 139 symmetry adapted cartesian basis functions of A symmetry. There are 139 symmetry adapted basis functions of A symmetry. 139 basis functions, 248 primitive gaussians, 139 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 262.6963964685 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 on. One-electron integrals computed using PRISM. NBasis= 139 RedAO= T EigKep= 3.39D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\PMe4plus\Normal_TryAgain\JakeHooton_PMe4_opt_631Gdp_ultrafine_scfconver9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.938043 0.017112 -0.086707 -0.335058 Ang= 40.55 deg. Keep R1 ints in memory in canonical form, NReq=48791656. 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) = -500.827016307 A.U. after 8 cycles NFock= 8 Conv=0.52D-09 -V/T= 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010340 -0.000027917 0.000009137 2 1 -0.000003616 0.000019825 0.000001515 3 1 0.000003954 0.000029242 -0.000006356 4 1 -0.000011221 0.000015907 -0.000011975 5 6 0.000018541 0.000000015 -0.000000952 6 1 -0.000026964 -0.000008774 -0.000000853 7 1 -0.000019746 -0.000015141 0.000003687 8 1 -0.000022814 -0.000009208 0.000015148 9 6 -0.000005328 0.000007738 0.000009279 10 1 0.000019973 -0.000011270 -0.000019929 11 1 0.000009481 -0.000016947 -0.000010183 12 1 0.000004203 -0.000005522 -0.000020890 13 6 0.000001542 0.000001646 -0.000015494 14 1 -0.000000658 0.000000581 0.000024204 15 1 0.000015493 -0.000013512 0.000016937 16 1 0.000020279 0.000003088 0.000015692 17 15 -0.000013458 0.000030247 -0.000008967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030247 RMS 0.000014603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062793 RMS 0.000017459 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= -1.39D-05 DEPred=-8.32D-06 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-02 DXNew= 7.5130D-01 3.3509D-02 Trust test= 1.67D+00 RLast= 1.12D-02 DXMaxT set to 4.47D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00300 0.00300 0.00300 0.00302 0.04789 Eigenvalues --- 0.04791 0.04793 0.05676 0.05677 0.05678 Eigenvalues --- 0.05678 0.05678 0.05678 0.05679 0.05679 Eigenvalues --- 0.11628 0.14414 0.14415 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16013 0.21579 Eigenvalues --- 0.21580 0.21586 0.22117 0.34288 0.34445 Eigenvalues --- 0.34447 0.34449 0.34450 0.34451 0.34451 Eigenvalues --- 0.34451 0.34452 0.34453 0.34453 0.34458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.58151284D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11596 -0.13008 0.01412 Iteration 1 RMS(Cart)= 0.00041459 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06597 0.00001 0.00005 -0.00002 0.00004 2.06600 R2 2.06596 0.00002 0.00005 0.00001 0.00006 2.06601 R3 2.06597 0.00002 0.00006 0.00000 0.00006 2.06603 R4 3.43227 0.00004 0.00019 -0.00008 0.00011 3.43239 R5 2.06597 0.00002 0.00005 0.00000 0.00005 2.06602 R6 2.06598 0.00001 0.00006 -0.00002 0.00004 2.06601 R7 2.06596 0.00002 0.00005 0.00000 0.00006 2.06602 R8 3.43226 0.00006 0.00018 0.00006 0.00024 3.43250 R9 2.06597 0.00002 0.00005 0.00000 0.00005 2.06602 R10 2.06597 0.00002 0.00006 0.00000 0.00005 2.06602 R11 2.06596 0.00001 0.00005 -0.00001 0.00004 2.06601 R12 3.43225 0.00006 0.00018 0.00003 0.00021 3.43246 R13 2.06596 0.00002 0.00005 0.00001 0.00006 2.06602 R14 2.06596 0.00002 0.00005 0.00001 0.00006 2.06602 R15 2.06598 0.00002 0.00006 -0.00001 0.00005 2.06603 R16 3.43228 0.00006 0.00018 0.00002 0.00020 3.43248 A1 1.90271 -0.00002 -0.00013 -0.00002 -0.00015 1.90256 A2 1.90270 -0.00002 -0.00013 0.00001 -0.00012 1.90257 A3 1.91850 0.00002 0.00013 -0.00003 0.00010 1.91860 A4 1.90271 -0.00002 -0.00014 0.00002 -0.00012 1.90259 A5 1.91846 0.00003 0.00013 0.00007 0.00020 1.91866 A6 1.91853 0.00001 0.00014 -0.00005 0.00008 1.91862 A7 1.90272 -0.00002 -0.00013 -0.00003 -0.00016 1.90257 A8 1.90272 -0.00002 -0.00013 -0.00002 -0.00015 1.90257 A9 1.91845 0.00002 0.00013 0.00004 0.00017 1.91861 A10 1.90272 -0.00002 -0.00013 -0.00004 -0.00017 1.90255 A11 1.91848 0.00002 0.00012 0.00003 0.00015 1.91863 A12 1.91852 0.00002 0.00013 0.00003 0.00015 1.91867 A13 1.90271 -0.00002 -0.00013 -0.00003 -0.00016 1.90254 A14 1.90270 -0.00002 -0.00013 0.00001 -0.00012 1.90258 A15 1.91846 0.00003 0.00013 0.00008 0.00021 1.91867 A16 1.90270 -0.00002 -0.00014 0.00002 -0.00012 1.90258 A17 1.91850 0.00001 0.00014 -0.00007 0.00007 1.91857 A18 1.91853 0.00002 0.00012 0.00000 0.00012 1.91865 A19 1.90271 -0.00002 -0.00013 -0.00001 -0.00014 1.90257 A20 1.90270 -0.00002 -0.00013 0.00004 -0.00009 1.90261 A21 1.91859 0.00001 0.00012 -0.00007 0.00006 1.91865 A22 1.90271 -0.00002 -0.00013 0.00000 -0.00013 1.90258 A23 1.91844 0.00002 0.00012 0.00000 0.00012 1.91856 A24 1.91845 0.00002 0.00014 0.00004 0.00018 1.91863 A25 1.91061 0.00000 0.00000 0.00006 0.00005 1.91066 A26 1.91069 0.00000 0.00000 0.00005 0.00005 1.91074 A27 1.91066 0.00000 0.00001 0.00002 0.00003 1.91069 A28 1.91062 0.00000 0.00000 -0.00002 -0.00002 1.91060 A29 1.91067 0.00000 -0.00002 -0.00005 -0.00006 1.91060 A30 1.91056 0.00000 0.00001 -0.00006 -0.00004 1.91051 D1 1.04649 0.00000 0.00006 0.00006 0.00013 1.04661 D2 3.14088 0.00000 0.00006 0.00010 0.00016 3.14104 D3 -1.04795 0.00000 0.00008 0.00007 0.00015 -1.04780 D4 3.14086 0.00000 0.00006 0.00007 0.00013 3.14100 D5 -1.04793 0.00000 0.00006 0.00011 0.00017 -1.04776 D6 1.04643 0.00000 0.00008 0.00008 0.00016 1.04659 D7 -1.04792 0.00000 0.00006 0.00011 0.00017 -1.04776 D8 1.04647 0.00000 0.00006 0.00015 0.00020 1.04667 D9 3.14082 0.00000 0.00008 0.00012 0.00019 3.14102 D10 1.04753 0.00000 -0.00002 -0.00058 -0.00060 1.04693 D11 -1.04690 0.00000 -0.00002 -0.00066 -0.00068 -1.04758 D12 -3.14122 0.00000 -0.00002 -0.00054 -0.00057 3.14139 D13 -3.14128 0.00000 -0.00002 -0.00058 -0.00059 3.14131 D14 1.04747 0.00000 -0.00002 -0.00066 -0.00067 1.04680 D15 -1.04685 0.00000 -0.00002 -0.00054 -0.00056 -1.04741 D16 -1.04687 0.00000 -0.00002 -0.00059 -0.00062 -1.04748 D17 -3.14130 0.00000 -0.00002 -0.00067 -0.00069 3.14119 D18 1.04756 0.00000 -0.00002 -0.00056 -0.00059 1.04698 D19 1.04711 0.00000 0.00002 0.00044 0.00046 1.04758 D20 3.14150 0.00001 0.00001 0.00053 0.00054 -3.14114 D21 -1.04730 0.00000 0.00000 0.00042 0.00042 -1.04687 D22 3.14149 0.00000 0.00003 0.00041 0.00044 -3.14126 D23 -1.04731 0.00000 0.00002 0.00049 0.00052 -1.04679 D24 1.04708 0.00000 0.00001 0.00039 0.00040 1.04748 D25 -1.04728 0.00000 0.00002 0.00038 0.00041 -1.04687 D26 1.04711 0.00000 0.00002 0.00047 0.00049 1.04760 D27 3.14150 0.00000 0.00000 0.00036 0.00037 -3.14132 D28 1.04704 0.00000 0.00001 0.00067 0.00068 1.04772 D29 -1.04736 0.00000 0.00002 0.00062 0.00063 -1.04672 D30 3.14147 0.00001 0.00002 0.00071 0.00073 -3.14098 D31 3.14147 0.00000 0.00000 0.00062 0.00061 -3.14110 D32 1.04707 0.00000 0.00001 0.00056 0.00057 1.04764 D33 -1.04728 0.00000 0.00001 0.00065 0.00066 -1.04662 D34 -1.04738 0.00000 0.00000 0.00064 0.00064 -1.04674 D35 3.14141 0.00000 0.00001 0.00059 0.00060 -3.14118 D36 1.04705 0.00000 0.00002 0.00068 0.00069 1.04774 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001128 0.001800 YES RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-7.378108D-08 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) 1.8163 -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) 1.8163 -DE/DX = 0.0001 ! ! 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) 1.8163 -DE/DX = 0.0001 ! ! 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) 1.8163 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 109.0173 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0165 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.9219 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0172 -DE/DX = 0.0 ! ! A5 A(3,1,17) 109.9194 -DE/DX = 0.0 ! ! A6 A(4,1,17) 109.9239 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.018 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.018 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.9189 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.0176 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.9207 -DE/DX = 0.0 ! ! A12 A(8,5,17) 109.923 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.017 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0168 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.9196 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.0168 -DE/DX = 0.0 ! ! A17 A(11,9,17) 109.9222 -DE/DX = 0.0 ! ! A18 A(12,9,17) 109.9238 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.0175 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.0168 -DE/DX = 0.0 ! ! A21 A(14,13,17) 109.9272 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.0171 -DE/DX = 0.0 ! ! A23 A(15,13,17) 109.9185 -DE/DX = 0.0 ! ! A24 A(16,13,17) 109.919 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4698 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4744 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4725 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4704 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4732 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.467 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 59.9592 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 179.9593 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.0432 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 179.9582 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -60.0417 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 59.9558 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -60.0416 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 59.9584 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 179.956 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0192 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -59.9832 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 180.0212 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 180.0181 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 60.0156 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -59.98 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.981 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 180.0165 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.0209 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9952 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) -180.0051 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0057 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -180.0059 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0062 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9932 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0045 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 59.9952 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -180.0054 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 59.9911 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0092 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -180.0069 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -180.0069 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 59.9929 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.0048 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -60.0104 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -180.0107 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 59.9916 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.338666 1.730049 -0.437168 2 1 0 -0.836634 2.233988 0.395477 3 1 0 0.597965 2.248606 -0.658600 4 1 0 -0.985801 1.772026 -1.317327 5 6 0 -1.562957 -0.849129 0.366424 6 1 0 -2.216661 -0.820402 -0.509401 7 1 0 -1.367383 -1.891725 0.630957 8 1 0 -2.066593 -0.357742 1.203149 9 6 0 0.825914 -0.825474 -1.391289 10 1 0 1.768275 -0.319850 -1.618275 11 1 0 1.033533 -1.867994 -1.135809 12 1 0 0.184034 -0.796492 -2.275805 13 6 0 1.076575 -0.055398 1.461893 14 1 0 0.586557 0.439891 2.304382 15 1 0 1.285231 -1.094112 1.731617 16 1 0 2.020296 0.453875 1.249123 17 15 0 0.000206 0.000031 -0.000038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093263 0.000000 3 H 1.093257 1.780271 0.000000 4 H 1.093264 1.780269 1.780271 0.000000 5 C 2.965941 3.167648 3.913594 3.168371 0.000000 6 H 3.168104 3.471682 4.166916 2.981349 1.093262 7 H 3.913617 4.166371 4.761081 4.167072 1.093268 8 H 3.167845 2.980301 4.166417 3.472293 1.093260 9 C 2.966023 3.913682 3.168401 3.167774 2.965944 10 H 3.168012 4.166874 2.981203 3.471520 3.913601 11 H 3.913687 4.761157 4.166995 4.166582 3.168052 12 H 3.168156 4.166692 3.472653 2.980684 3.167984 13 C 2.966001 3.168422 3.167648 3.913686 2.966006 14 H 3.168066 2.981303 3.471432 4.166974 3.168228 15 H 3.913637 4.166993 4.166442 4.761134 3.167956 16 H 3.168106 3.472688 2.980518 4.166630 3.913653 17 P 1.816282 2.418118 2.418080 2.418145 1.816273 6 7 8 9 10 6 H 0.000000 7 H 1.780287 0.000000 8 H 1.780281 1.780281 0.000000 9 C 3.167809 3.168111 3.913627 0.000000 10 H 4.166517 4.166796 4.761101 1.093262 0.000000 11 H 3.471829 2.981011 4.166817 1.093263 1.780272 12 H 2.980619 3.472131 4.166646 1.093261 1.780267 13 C 3.913647 3.167883 3.168259 2.965889 3.167937 14 H 4.166982 3.471983 2.981298 3.913621 4.166642 15 H 4.166572 2.980604 3.472210 3.167915 3.471972 16 H 4.761091 4.166573 4.166952 3.167816 2.980627 17 P 2.418069 2.418097 2.418122 1.816270 2.418075 11 12 13 14 15 11 H 0.000000 12 H 1.780269 0.000000 13 C 3.167872 3.913597 0.000000 14 H 4.166658 4.761175 1.093260 0.000000 15 H 2.980667 4.166611 1.093259 1.780273 0.000000 16 H 3.471696 4.166580 1.093269 1.780274 1.780277 17 P 2.418111 2.418132 1.816283 2.418188 2.418071 16 17 16 H 0.000000 17 P 2.418086 0.000000 Stoichiometry C4H12P(1+) Framework group C1[X(C4H12P)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309611 1.093651 -0.622725 2 1 0 -1.908982 1.469250 0.210885 3 1 0 -0.866557 1.940793 -1.153067 4 1 0 -1.959052 0.543846 -1.309141 5 6 0 -0.749047 -1.401569 0.879427 6 1 0 -1.395811 -1.964281 0.200992 7 1 0 0.033259 -2.064884 1.257902 8 1 0 -1.345435 -1.037913 1.720435 9 6 0 0.986897 -0.617604 -1.394055 10 1 0 1.441359 0.220591 -1.928953 11 1 0 1.777959 -1.277054 -1.027217 12 1 0 0.348646 -1.176323 -2.083757 13 6 0 1.071768 0.925509 1.137367 14 1 0 0.484897 1.301046 1.979845 15 1 0 1.863101 0.273619 1.516902 16 1 0 1.526850 1.771299 0.615086 17 15 0 -0.000018 0.000006 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3095708 3.3094512 3.3093470 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.34282 -10.37611 -10.37611 -10.37610 -10.37610 Alpha occ. eigenvalues -- -6.80824 -4.96979 -4.96979 -4.96979 -0.99280 Alpha occ. eigenvalues -- -0.89088 -0.89088 -0.89088 -0.73299 -0.63379 Alpha occ. eigenvalues -- -0.63378 -0.63378 -0.60230 -0.60229 -0.57879 Alpha occ. eigenvalues -- -0.57879 -0.57879 -0.53929 -0.53928 -0.53928 Alpha virt. eigenvalues -- -0.11001 -0.11001 -0.11000 -0.10156 -0.05091 Alpha virt. eigenvalues -- -0.04127 -0.04126 -0.03826 -0.03826 -0.03825 Alpha virt. eigenvalues -- 0.00638 0.00638 0.00638 0.02558 0.02558 Alpha virt. eigenvalues -- 0.02558 0.19724 0.19725 0.19726 0.24760 Alpha virt. eigenvalues -- 0.24761 0.29676 0.43576 0.43577 0.43577 Alpha virt. eigenvalues -- 0.46731 0.46733 0.46735 0.47403 0.56963 Alpha virt. eigenvalues -- 0.56963 0.57690 0.57691 0.57693 0.68547 Alpha virt. eigenvalues -- 0.68547 0.68548 0.69737 0.69737 0.69738 Alpha virt. eigenvalues -- 0.71106 0.71625 0.71626 0.71627 0.74113 Alpha virt. eigenvalues -- 0.74114 0.81623 0.81623 0.81624 1.09574 Alpha virt. eigenvalues -- 1.09576 1.09579 1.22826 1.22826 1.22826 Alpha virt. eigenvalues -- 1.23835 1.30730 1.30730 1.50583 1.50585 Alpha virt. eigenvalues -- 1.50588 1.75121 1.85228 1.85228 1.85228 Alpha virt. eigenvalues -- 1.85326 1.87429 1.87430 1.88002 1.88003 Alpha virt. eigenvalues -- 1.88003 1.93272 1.93272 1.93272 1.96550 Alpha virt. eigenvalues -- 1.96550 1.96552 2.14690 2.14691 2.14691 Alpha virt. eigenvalues -- 2.19124 2.19125 2.19125 2.19425 2.19426 Alpha virt. eigenvalues -- 2.41956 2.47498 2.47499 2.47500 2.61143 Alpha virt. eigenvalues -- 2.61143 2.65373 2.65373 2.65374 2.67394 Alpha virt. eigenvalues -- 2.67394 2.67395 2.95841 3.00667 3.00668 Alpha virt. eigenvalues -- 3.00668 3.22462 3.22462 3.22463 3.24339 Alpha virt. eigenvalues -- 3.24339 3.25158 3.25158 3.25158 3.34976 Alpha virt. eigenvalues -- 4.26252 4.27347 4.27348 4.27349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135681 0.377523 0.377522 0.377523 -0.032281 -0.001795 2 H 0.377523 0.484044 -0.016354 -0.016355 -0.001799 -0.000138 3 H 0.377522 -0.016354 0.484053 -0.016354 0.001670 0.000006 4 H 0.377523 -0.016355 -0.016354 0.484047 -0.001794 0.000784 5 C -0.032281 -0.001799 0.001670 -0.001794 5.135684 0.377523 6 H -0.001795 -0.000138 0.000006 0.000784 0.377523 0.484052 7 H 0.001670 0.000006 -0.000029 0.000006 0.377521 -0.016354 8 H -0.001798 0.000787 0.000006 -0.000137 0.377524 -0.016354 9 C -0.032274 0.001669 -0.001794 -0.001798 -0.032280 -0.001798 10 H -0.001796 0.000006 0.000785 -0.000138 0.001670 0.000006 11 H 0.001669 -0.000029 0.000006 0.000006 -0.001796 -0.000137 12 H -0.001797 0.000006 -0.000137 0.000786 -0.001797 0.000786 13 C -0.032278 -0.001794 -0.001799 0.001669 -0.032278 0.001669 14 H -0.001795 0.000785 -0.000138 0.000006 -0.001795 0.000006 15 H 0.001669 0.000006 0.000006 -0.000029 -0.001797 0.000006 16 H -0.001797 -0.000137 0.000786 0.000006 0.001669 -0.000029 17 P 0.345293 -0.021442 -0.021446 -0.021445 0.345298 -0.021448 7 8 9 10 11 12 1 C 0.001670 -0.001798 -0.032274 -0.001796 0.001669 -0.001797 2 H 0.000006 0.000787 0.001669 0.000006 -0.000029 0.000006 3 H -0.000029 0.000006 -0.001794 0.000785 0.000006 -0.000137 4 H 0.000006 -0.000137 -0.001798 -0.000138 0.000006 0.000786 5 C 0.377521 0.377524 -0.032280 0.001670 -0.001796 -0.001797 6 H -0.016354 -0.016354 -0.001798 0.000006 -0.000137 0.000786 7 H 0.484050 -0.016353 -0.001796 0.000006 0.000785 -0.000137 8 H -0.016353 0.484042 0.001669 -0.000029 0.000006 0.000006 9 C -0.001796 0.001669 5.135697 0.377521 0.377522 0.377524 10 H 0.000006 -0.000029 0.377521 0.484049 -0.016354 -0.016353 11 H 0.000785 0.000006 0.377522 -0.016354 0.484042 -0.016354 12 H -0.000137 0.000006 0.377524 -0.016353 -0.016354 0.484043 13 C -0.001798 -0.001795 -0.032284 -0.001797 -0.001797 0.001669 14 H -0.000137 0.000785 0.001669 0.000006 0.000006 -0.000029 15 H 0.000786 -0.000137 -0.001797 -0.000137 0.000786 0.000006 16 H 0.000006 0.000006 -0.001797 0.000786 -0.000138 0.000006 17 P -0.021444 -0.021444 0.345299 -0.021446 -0.021442 -0.021445 13 14 15 16 17 1 C -0.032278 -0.001795 0.001669 -0.001797 0.345293 2 H -0.001794 0.000785 0.000006 -0.000137 -0.021442 3 H -0.001799 -0.000138 0.000006 0.000786 -0.021446 4 H 0.001669 0.000006 -0.000029 0.000006 -0.021445 5 C -0.032278 -0.001795 -0.001797 0.001669 0.345298 6 H 0.001669 0.000006 0.000006 -0.000029 -0.021448 7 H -0.001798 -0.000137 0.000786 0.000006 -0.021444 8 H -0.001795 0.000785 -0.000137 0.000006 -0.021444 9 C -0.032284 0.001669 -0.001797 -0.001797 0.345299 10 H -0.001797 0.000006 -0.000137 0.000786 -0.021446 11 H -0.001797 0.000006 0.000786 -0.000138 -0.021442 12 H 0.001669 -0.000029 0.000006 0.000006 -0.021445 13 C 5.135704 0.377526 0.377522 0.377519 0.345293 14 H 0.377526 0.484035 -0.016353 -0.016354 -0.021444 15 H 0.377522 -0.016353 0.484048 -0.016354 -0.021444 16 H 0.377519 -0.016354 -0.016354 0.484053 -0.021444 17 P 0.345293 -0.021444 -0.021444 -0.021444 13.150969 Mulliken charges: 1 1 C -0.510939 2 H 0.193218 3 H 0.193214 4 H 0.193218 5 C -0.510942 6 H 0.193215 7 H 0.193214 8 H 0.193219 9 C -0.510954 10 H 0.193217 11 H 0.193221 12 H 0.193219 13 C -0.510953 14 H 0.193224 15 H 0.193216 16 H 0.193214 17 P 0.725180 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068711 5 C 0.068706 9 C 0.068703 13 C 0.068701 17 P 0.725180 Electronic spatial extent (au): = 603.0366 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2649 YY= -31.2655 ZZ= -31.2657 XY= -0.0002 XZ= 0.0000 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0005 YY= -0.0002 ZZ= -0.0003 XY= -0.0002 XZ= 0.0000 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2039 YYY= -0.3801 ZZZ= -0.3435 XYY= -0.7473 XXY= 0.6664 XXZ= -0.2675 XZZ= 0.9506 YZZ= -0.2860 YYZ= 0.6110 XYZ= 1.6274 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -245.1628 YYYY= -243.5714 ZZZZ= -243.4844 XXXY= -3.2352 XXXZ= 2.6568 YYYX= 2.3646 YYYZ= -4.9017 ZZZX= -3.1489 ZZZY= 4.4466 XXYY= -75.2009 XXZZ= -75.2697 YYZZ= -76.8469 XXYZ= 0.4582 YYXZ= 0.4920 ZZXY= 0.8680 N-N= 2.626963964685D+02 E-N=-1.693610550067D+03 KE= 4.978554060118D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RB3LYP|6-31G(d,p)|C4H12P1(1+)|JRH1 11|16-Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity int=ultrafi ne scf=conver=9||JakeHooton_PMe4_opt_631Gdp_ultrafine_scfconver9||1,1| C,-0.3386657747,1.7300493551,-0.4371679932|H,-0.8366341699,2.233987607 4,0.3954773952|H,0.5979648478,2.248606446,-0.6585996529|H,-0.985801345 8,1.7720261961,-1.3173269504|C,-1.5629574939,-0.8491285928,0.366423670 2|H,-2.2166605165,-0.8204021447,-0.5094011372|H,-1.3673831572,-1.89172 47882,0.6309568511|H,-2.0665928378,-0.3577420188,1.2031485811|C,0.8259 143926,-0.8254736886,-1.3912894114|H,1.7682747193,-0.3198499894,-1.618 2754494|H,1.0335334769,-1.8679938816,-1.1358089699|H,0.1840339211,-0.7 964917349,-2.2758052058|C,1.0765750733,-0.0553975877,1.4618931807|H,0. 58655669,0.439891393,2.3043820399|H,1.2852309069,-1.0941120288,1.73161 69634|H,2.0202955693,0.4538749585,1.249122729|P,0.0002056987,0.0000314 994,-0.0000376403||Version=EM64W-G09RevD.01|State=1-A|HF=-500.8270163| RMSD=5.187e-010|RMSF=1.460e-005|Dipole=0.0000197,0.0000085,-0.0000191| Quadrupole=0.0000425,0.0001247,-0.0001672,-0.0003102,0.0000923,0.00009 7|PG=C01 [X(C4H12P1)]||@ NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP Job cpu time: 0 days 0 hours 3 minutes 8.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 16 15:50:52 2013.