Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5736. 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 12-Dec-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_ Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight ub3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafin e scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=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=-5,116=2/1,2,3; 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; 1/7=10,14=-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=-5,116=2/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-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; -------------- [P(CH3)4]+ OPT -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 2 C -0.08737 1.44736 0. H 0.90744 1.89032 -0.0001 H -0.64983 1.77139 -0.88566 H -0.64964 1.77139 0.88578 C -1.20977 -0.79934 0.00001 H -2.09077 -0.15927 0.00023 H -1.20934 -1.44821 -0.88584 H -1.20911 -1.44856 0.88559 C 1.29714 -0.64802 0. H 1.18332 -1.73103 -0.00015 H 1.85901 -0.3229 -0.88564 H 1.85888 -0.32313 0.88581 P 0.00001 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 estimate D2E/DX2 ! ! R2 R(1,3) 1.0981 estimate D2E/DX2 ! ! R3 R(1,4) 1.0981 estimate D2E/DX2 ! ! R4 R(1,13) 1.45 estimate D2E/DX2 ! ! R5 R(5,6) 1.089 estimate D2E/DX2 ! ! R6 R(5,7) 1.0981 estimate D2E/DX2 ! ! R7 R(5,8) 1.0981 estimate D2E/DX2 ! ! R8 R(5,13) 1.45 estimate D2E/DX2 ! ! R9 R(9,10) 1.089 estimate D2E/DX2 ! ! R10 R(9,11) 1.0981 estimate D2E/DX2 ! ! R11 R(9,12) 1.0981 estimate D2E/DX2 ! ! R12 R(9,13) 1.45 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.3547 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.3542 estimate D2E/DX2 ! ! A3 A(2,1,13) 110.5472 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.534 estimate D2E/DX2 ! ! A5 A(3,1,13) 108.9907 estimate D2E/DX2 ! ! A6 A(4,1,13) 108.9903 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.3537 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.3552 estimate D2E/DX2 ! ! A9 A(6,5,13) 110.5465 estimate D2E/DX2 ! ! A10 A(7,5,8) 107.5327 estimate D2E/DX2 ! ! A11 A(7,5,13) 108.991 estimate D2E/DX2 ! ! A12 A(8,5,13) 108.9919 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.3558 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.3547 estimate D2E/DX2 ! ! A15 A(10,9,13) 110.546 estimate D2E/DX2 ! ! A16 A(11,9,12) 107.5336 estimate D2E/DX2 ! ! A17 A(11,9,13) 108.9908 estimate D2E/DX2 ! ! A18 A(12,9,13) 108.9901 estimate D2E/DX2 ! ! A19 A(1,13,5) 119.9995 estimate D2E/DX2 ! ! A20 A(1,13,9) 120.0004 estimate D2E/DX2 ! ! A21 A(5,13,9) 120.0001 estimate D2E/DX2 ! ! D1 D(2,1,13,5) -179.9946 estimate D2E/DX2 ! ! D2 D(2,1,13,9) 0.0059 estimate D2E/DX2 ! ! D3 D(3,1,13,5) -58.539 estimate D2E/DX2 ! ! D4 D(3,1,13,9) 121.4614 estimate D2E/DX2 ! ! D5 D(4,1,13,5) 58.5507 estimate D2E/DX2 ! ! D6 D(4,1,13,9) -121.4488 estimate D2E/DX2 ! ! D7 D(6,5,13,1) -0.012 estimate D2E/DX2 ! ! D8 D(6,5,13,9) 179.9875 estimate D2E/DX2 ! ! D9 D(7,5,13,1) 121.4421 estimate D2E/DX2 ! ! D10 D(7,5,13,9) -58.5584 estimate D2E/DX2 ! ! D11 D(8,5,13,1) -121.4686 estimate D2E/DX2 ! ! D12 D(8,5,13,9) 58.5309 estimate D2E/DX2 ! ! D13 D(10,9,13,1) -179.9921 estimate D2E/DX2 ! ! D14 D(10,9,13,5) 0.0083 estimate D2E/DX2 ! ! D15 D(11,9,13,1) -58.5358 estimate D2E/DX2 ! ! D16 D(11,9,13,5) 121.4647 estimate D2E/DX2 ! ! D17 D(12,9,13,1) 58.5535 estimate D2E/DX2 ! ! D18 D(12,9,13,5) -121.4461 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087368 1.447364 -0.000001 2 1 0 0.907440 1.890318 -0.000104 3 1 0 -0.649829 1.771388 -0.885663 4 1 0 -0.649638 1.771390 0.885784 5 6 0 -1.209772 -0.799342 0.000005 6 1 0 -2.090773 -0.159271 0.000226 7 1 0 -1.209335 -1.448213 -0.885842 8 1 0 -1.209111 -1.448560 0.885590 9 6 0 1.297141 -0.648023 -0.000003 10 1 0 1.183317 -1.731026 -0.000145 11 1 0 1.859007 -0.322895 -0.885635 12 1 0 1.858875 -0.323132 0.885806 13 15 0 0.000006 0.000000 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088968 0.000000 3 H 1.098067 1.795396 0.000000 4 H 1.098069 1.795392 1.771447 0.000000 5 C 2.511469 3.422990 2.776076 2.776152 0.000000 6 H 2.568055 3.631817 2.566820 2.566814 1.088969 7 H 3.229224 4.051056 3.267855 3.717225 1.098070 8 H 3.229389 4.051216 3.717284 3.268193 1.098064 9 C 2.511476 2.568081 3.229340 3.229261 2.511476 10 H 3.422982 3.631837 4.051107 4.051112 2.568056 11 H 2.776066 2.566702 3.268070 3.717157 3.229360 12 H 2.776179 2.566988 3.717353 3.267975 3.229244 13 P 1.449999 2.096840 2.084345 2.084341 1.450004 6 7 8 9 10 6 H 0.000000 7 H 1.795389 0.000000 8 H 1.795401 1.771432 0.000000 9 C 3.422987 2.776227 2.776046 0.000000 10 H 3.631815 2.566949 2.566715 1.088968 0.000000 11 H 4.051208 3.268190 3.717218 1.098065 1.795406 12 H 4.051027 3.717318 3.267893 1.098070 1.795398 13 P 2.096837 2.084355 2.084362 1.449998 2.096825 11 12 13 11 H 0.000000 12 H 1.771441 0.000000 13 P 2.084344 2.084338 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C3H9P(1+,2) Framework group C1[X(C3H9P)] Deg. of freedom 33 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 -0.078796 1.447856 0.000000 2 1 0 0.918618 1.884911 -0.000103 3 1 0 -0.639328 1.775206 -0.885662 4 1 0 -0.639137 1.775207 0.885785 5 6 0 -1.214486 -0.792163 0.000006 6 1 0 -2.091681 -0.146885 0.000227 7 1 0 -1.217892 -1.441025 -0.885841 8 1 0 -1.217670 -1.441373 0.885591 9 6 0 1.293279 -0.655694 -0.000002 10 1 0 1.173043 -1.738004 -0.000144 11 1 0 1.857061 -0.333899 -0.885634 12 1 0 1.856927 -0.334135 0.885807 13 15 0 0.000005 0.000000 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4231234 8.4230970 4.5731299 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 207.7958139033 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 109 RedAO= T EigKep= 6.47D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=36935814. 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(UB3LYP) = -460.526565251 A.U. after 14 cycles NFock= 14 Conv=0.36D-09 -V/T= 1.9983 = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (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) Beta Orbitals: Occupied (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) The electronic state is 2-A. Alpha occ. eigenvalues -- -77.25119 -10.37325 -10.37325 -10.37323 -6.76605 Alpha occ. eigenvalues -- -4.92729 -4.92384 -4.92384 -1.10450 -0.96097 Alpha occ. eigenvalues -- -0.96097 -0.73631 -0.71441 -0.69282 -0.69281 Alpha occ. eigenvalues -- -0.63688 -0.63688 -0.60417 -0.59255 -0.59255 Alpha occ. eigenvalues -- -0.35281 Alpha virt. eigenvalues -- -0.16354 -0.09026 -0.09026 -0.08101 -0.07751 Alpha virt. eigenvalues -- -0.07751 -0.04874 -0.04874 -0.03651 0.03741 Alpha virt. eigenvalues -- 0.10403 0.10403 0.15225 0.18981 0.21831 Alpha virt. eigenvalues -- 0.21831 0.32527 0.32527 0.35573 0.39249 Alpha virt. eigenvalues -- 0.39250 0.48544 0.48545 0.49392 0.50671 Alpha virt. eigenvalues -- 0.50671 0.51335 0.65468 0.66825 0.67362 Alpha virt. eigenvalues -- 0.67362 0.69542 0.70605 0.70605 0.74990 Alpha virt. eigenvalues -- 0.74990 0.86086 1.00132 1.12389 1.12389 Alpha virt. eigenvalues -- 1.19843 1.19843 1.29144 1.38775 1.40600 Alpha virt. eigenvalues -- 1.40600 1.61763 1.61764 1.80283 1.80283 Alpha virt. eigenvalues -- 1.81410 1.84799 1.86904 1.86905 1.87314 Alpha virt. eigenvalues -- 1.89502 1.89503 2.04204 2.12132 2.14698 Alpha virt. eigenvalues -- 2.14698 2.18454 2.19022 2.19022 2.32913 Alpha virt. eigenvalues -- 2.32914 2.37892 2.46493 2.46494 2.59274 Alpha virt. eigenvalues -- 2.61188 2.61189 2.62760 2.69743 2.69743 Alpha virt. eigenvalues -- 2.88631 3.00111 3.00112 3.18633 3.18709 Alpha virt. eigenvalues -- 3.18710 3.19764 3.23006 3.23006 3.41598 Alpha virt. eigenvalues -- 4.25052 4.33159 4.33159 Beta occ. eigenvalues -- -77.24700 -10.37391 -10.37391 -10.37390 -6.76162 Beta occ. eigenvalues -- -4.92120 -4.92120 -4.91341 -1.09326 -0.95759 Beta occ. eigenvalues -- -0.95759 -0.72359 -0.69268 -0.68930 -0.68930 Beta occ. eigenvalues -- -0.62516 -0.62516 -0.60122 -0.58886 -0.58886 Beta virt. eigenvalues -- -0.25348 -0.14568 -0.08613 -0.08613 -0.07458 Beta virt. eigenvalues -- -0.06788 -0.06788 -0.04724 -0.04724 -0.03107 Beta virt. eigenvalues -- 0.05932 0.10752 0.10752 0.15989 0.21669 Beta virt. eigenvalues -- 0.22149 0.22149 0.33946 0.33946 0.37292 Beta virt. eigenvalues -- 0.39570 0.39570 0.49736 0.49940 0.49941 Beta virt. eigenvalues -- 0.50853 0.50853 0.52165 0.66490 0.67362 Beta virt. eigenvalues -- 0.67690 0.67690 0.69880 0.72093 0.72094 Beta virt. eigenvalues -- 0.75508 0.75508 0.87074 1.01641 1.12968 Beta virt. eigenvalues -- 1.12969 1.20370 1.20371 1.29291 1.39861 Beta virt. eigenvalues -- 1.41729 1.41730 1.62057 1.62058 1.81052 Beta virt. eigenvalues -- 1.81052 1.82417 1.85572 1.87661 1.87955 Beta virt. eigenvalues -- 1.87956 1.89893 1.89894 2.04536 2.12646 Beta virt. eigenvalues -- 2.15147 2.15147 2.19441 2.19947 2.19947 Beta virt. eigenvalues -- 2.33558 2.33559 2.38573 2.47287 2.47288 Beta virt. eigenvalues -- 2.59779 2.61740 2.61740 2.63665 2.70288 Beta virt. eigenvalues -- 2.70288 2.89338 3.00931 3.00932 3.19632 Beta virt. eigenvalues -- 3.19698 3.19698 3.20223 3.23167 3.23167 Beta virt. eigenvalues -- 3.42739 4.25048 4.33243 4.33243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.032774 0.380857 0.379997 0.379995 -0.059058 -0.004157 2 H 0.380857 0.460454 -0.005785 -0.005790 0.004770 0.000303 3 H 0.379997 -0.005785 0.523486 -0.037278 -0.003349 -0.000445 4 H 0.379995 -0.005790 -0.037278 0.523499 -0.003349 -0.000439 5 C -0.059058 0.004770 -0.003349 -0.003349 5.032777 0.380857 6 H -0.004157 0.000303 -0.000445 -0.000439 0.380857 0.460457 7 H 0.001728 -0.000131 0.002463 -0.000881 0.379996 -0.005795 8 H 0.001730 -0.000131 -0.000880 0.002461 0.379996 -0.005780 9 C -0.059058 -0.004157 0.001730 0.001729 -0.059058 0.004770 10 H 0.004770 0.000303 -0.000131 -0.000131 -0.004157 0.000303 11 H -0.003350 -0.000441 0.002462 -0.000880 0.001730 -0.000131 12 H -0.003348 -0.000443 -0.000880 0.002463 0.001729 -0.000131 13 P 0.420501 -0.040236 -0.075542 -0.075550 0.420500 -0.040236 7 8 9 10 11 12 1 C 0.001728 0.001730 -0.059058 0.004770 -0.003350 -0.003348 2 H -0.000131 -0.000131 -0.004157 0.000303 -0.000441 -0.000443 3 H 0.002463 -0.000880 0.001730 -0.000131 0.002462 -0.000880 4 H -0.000881 0.002461 0.001729 -0.000131 -0.000880 0.002463 5 C 0.379996 0.379996 -0.059058 -0.004157 0.001730 0.001729 6 H -0.005795 -0.005780 0.004770 0.000303 -0.000131 -0.000131 7 H 0.523509 -0.037280 -0.003347 -0.000440 0.002461 -0.000881 8 H -0.037280 0.523477 -0.003350 -0.000444 -0.000880 0.002463 9 C -0.003347 -0.003350 5.032772 0.380858 0.379999 0.379994 10 H -0.000440 -0.000444 0.380858 0.460456 -0.005781 -0.005793 11 H 0.002461 -0.000880 0.379999 -0.005781 0.523477 -0.037279 12 H -0.000881 0.002463 0.379994 -0.005793 -0.037279 0.523506 13 P -0.075557 -0.075531 0.420496 -0.040237 -0.075538 -0.075552 13 1 C 0.420501 2 H -0.040236 3 H -0.075542 4 H -0.075550 5 C 0.420500 6 H -0.040236 7 H -0.075557 8 H -0.075531 9 C 0.420496 10 H -0.040237 11 H -0.075538 12 H -0.075552 13 P 13.808518 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.047468 0.001870 0.022932 0.022935 0.000497 0.000298 2 H 0.001870 0.001279 -0.000042 -0.000048 0.000075 0.000008 3 H 0.022932 -0.000042 0.128767 -0.031792 0.001593 0.000037 4 H 0.022935 -0.000048 -0.031792 0.128791 0.001593 0.000043 5 C 0.000497 0.000075 0.001593 0.001593 -0.047469 0.001870 6 H 0.000298 0.000008 0.000037 0.000043 0.001870 0.001279 7 H 0.000708 -0.000003 0.002804 -0.001084 0.022940 -0.000053 8 H 0.000707 -0.000003 -0.001083 0.002801 0.022926 -0.000037 9 C 0.000497 0.000298 0.000708 0.000708 0.000497 0.000075 10 H 0.000075 0.000008 -0.000003 -0.000003 0.000298 0.000008 11 H 0.001593 0.000041 0.002802 -0.001084 0.000708 -0.000003 12 H 0.001593 0.000039 -0.001084 0.002803 0.000708 -0.000003 13 P -0.063185 -0.003274 -0.059472 -0.059482 -0.063184 -0.003274 7 8 9 10 11 12 1 C 0.000708 0.000707 0.000497 0.000075 0.001593 0.001593 2 H -0.000003 -0.000003 0.000298 0.000008 0.000041 0.000039 3 H 0.002804 -0.001083 0.000708 -0.000003 0.002802 -0.001084 4 H -0.001084 0.002801 0.000708 -0.000003 -0.001084 0.002803 5 C 0.022940 0.022926 0.000497 0.000298 0.000708 0.000708 6 H -0.000053 -0.000037 0.000075 0.000008 -0.000003 -0.000003 7 H 0.128815 -0.031792 0.001593 0.000042 0.002802 -0.001084 8 H -0.031792 0.128744 0.001592 0.000038 -0.001084 0.002803 9 C 0.001593 0.001592 -0.047466 0.001870 0.022931 0.022937 10 H 0.000042 0.000038 0.001870 0.001279 -0.000039 -0.000051 11 H 0.002802 -0.001084 0.022931 -0.000039 0.128749 -0.031792 12 H -0.001084 0.002803 0.022937 -0.000051 -0.031792 0.128808 13 P -0.059494 -0.059457 -0.063187 -0.003274 -0.059465 -0.059489 13 1 C -0.063185 2 H -0.003274 3 H -0.059472 4 H -0.059482 5 C -0.063184 6 H -0.003274 7 H -0.059494 8 H -0.059457 9 C -0.063187 10 H -0.003274 11 H -0.059465 12 H -0.059489 13 P 1.329299 Mulliken charges and spin densities: 1 2 1 C -0.473383 -0.056949 2 H 0.210426 0.000247 3 H 0.214152 0.066167 4 H 0.214152 0.066180 5 C -0.473384 -0.056949 6 H 0.210424 0.000247 7 H 0.214153 0.066193 8 H 0.214149 0.066156 9 C -0.473379 -0.056948 10 H 0.210424 0.000247 11 H 0.214151 0.066158 12 H 0.214152 0.066189 13 P 0.503963 0.773060 Sum of Mulliken charges = 1.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.165347 0.075646 5 C 0.165341 0.075647 9 C 0.165348 0.075647 13 P 0.503963 0.773060 Electronic spatial extent (au): = 332.0994 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.1368 YY= -24.1367 ZZ= -28.0740 XY= 0.0001 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3124 YY= 1.3125 ZZ= -2.6249 XY= 0.0001 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1237 YYY= -0.7111 ZZZ= 0.0001 XYY= 0.1236 XXY= 0.7111 XXZ= -0.0002 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -175.2401 YYYY= -175.2391 ZZZZ= -46.8269 XXXY= 0.0003 XXXZ= -0.0021 YYYX= 0.0005 YYYZ= -0.0011 ZZZX= 0.0017 ZZZY= 0.0009 XXYY= -58.4132 XXZZ= -35.2268 YYZZ= -35.2268 XXYZ= -0.0004 YYXZ= -0.0007 ZZXY= 0.0000 N-N= 2.077958139033D+02 E-N=-1.495138563117D+03 KE= 4.613060390020D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.02109 -23.70455 -8.45837 -7.90699 2 H(1) 0.00017 0.75706 0.27014 0.25253 3 H(1) 0.03506 156.72504 55.92339 52.27785 4 H(1) 0.03507 156.75115 55.93271 52.28656 5 C(13) -0.02109 -23.70490 -8.45850 -7.90710 6 H(1) 0.00017 0.75696 0.27010 0.25249 7 H(1) 0.03507 156.78052 55.94319 52.29635 8 H(1) 0.03506 156.69794 55.91372 52.26881 9 C(13) -0.02109 -23.70441 -8.45832 -7.90694 10 H(1) 0.00017 0.75701 0.27012 0.25251 11 H(1) 0.03506 156.70500 55.91624 52.27116 12 H(1) 0.03507 156.77371 55.94076 52.29408 13 P(31) 0.14178 256.76988 91.62188 85.64921 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.019861 -0.002103 0.021964 2 Atom -0.001876 0.006812 -0.004936 3 Atom -0.003922 0.006812 -0.002890 4 Atom -0.003924 0.006812 -0.002888 5 Atom -0.007379 -0.014583 0.021962 6 Atom 0.009765 -0.004829 -0.004936 7 Atom -0.000268 0.003154 -0.002886 8 Atom -0.000269 0.003161 -0.002892 9 Atom -0.005706 -0.016258 0.021964 10 Atom -0.000485 0.005421 -0.004936 11 Atom 0.008526 -0.005635 -0.002891 12 Atom 0.008524 -0.005637 -0.002886 13 Atom -1.320580 -1.320579 2.641159 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000966 0.000003 0.000001 2 Atom 0.005918 0.000000 0.000000 3 Atom -0.005078 0.005745 -0.004256 4 Atom -0.005076 -0.005745 0.004256 5 Atom 0.008172 0.000001 0.000000 6 Atom 0.000803 -0.000001 0.000000 7 Atom 0.007188 0.000814 0.007104 8 Atom 0.007186 -0.000813 -0.007102 9 Atom -0.007206 0.000001 0.000001 10 Atom -0.006721 0.000000 0.000000 11 Atom -0.002108 -0.006558 -0.002847 12 Atom -0.002111 0.006559 0.002847 13 Atom 0.000001 0.000049 0.000022 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0199 -2.672 -0.953 -0.891 0.9985 0.0542 -0.0001 1 C(13) Bbb -0.0021 -0.275 -0.098 -0.092 -0.0542 0.9985 0.0000 Bcc 0.0220 2.947 1.052 0.983 0.0001 0.0001 1.0000 Baa -0.0049 -2.634 -0.940 -0.878 0.0013 -0.0006 1.0000 2 H(1) Bbb -0.0049 -2.600 -0.928 -0.867 0.8921 -0.4518 -0.0014 Bcc 0.0098 5.234 1.867 1.746 0.4518 0.8921 0.0000 Baa -0.0092 -4.928 -1.758 -1.644 0.7627 0.0708 -0.6429 3 H(1) Bbb -0.0023 -1.232 -0.440 -0.411 0.4939 0.5780 0.6496 Bcc 0.0115 6.160 2.198 2.055 -0.4176 0.8129 -0.4059 Baa -0.0092 -4.928 -1.758 -1.644 0.7628 0.0708 0.6428 4 H(1) Bbb -0.0023 -1.232 -0.439 -0.411 -0.4938 -0.5780 0.6497 Bcc 0.0115 6.160 2.198 2.055 -0.4175 0.8129 0.4060 Baa -0.0199 -2.672 -0.953 -0.891 -0.5462 0.8377 0.0000 5 C(13) Bbb -0.0021 -0.275 -0.098 -0.092 0.8377 0.5462 0.0000 Bcc 0.0220 2.947 1.052 0.983 0.0000 0.0000 1.0000 Baa -0.0049 -2.634 -0.940 -0.878 -0.0001 0.0035 1.0000 6 H(1) Bbb -0.0049 -2.600 -0.928 -0.867 -0.0548 0.9985 -0.0035 Bcc 0.0098 5.234 1.867 1.746 0.9985 0.0548 -0.0001 Baa -0.0092 -4.928 -1.759 -1.644 0.4428 -0.6253 0.6426 7 H(1) Bbb -0.0023 -1.231 -0.439 -0.411 0.7474 -0.1385 -0.6498 Bcc 0.0115 6.160 2.198 2.055 0.4953 0.7680 0.4060 Baa -0.0092 -4.927 -1.758 -1.644 -0.4426 0.6250 0.6431 8 H(1) Bbb -0.0023 -1.232 -0.440 -0.411 0.7476 -0.1388 0.6495 Bcc 0.0115 6.160 2.198 2.055 0.4952 0.7682 -0.4058 Baa -0.0199 -2.672 -0.953 -0.891 0.4523 0.8918 0.0000 9 C(13) Bbb -0.0021 -0.275 -0.098 -0.092 0.8918 -0.4523 0.0000 Bcc 0.0220 2.947 1.052 0.983 0.0000 0.0000 1.0000 Baa -0.0049 -2.634 -0.940 -0.878 0.0033 0.0021 1.0000 10 H(1) Bbb -0.0049 -2.600 -0.928 -0.867 0.8373 0.5467 -0.0039 Bcc 0.0098 5.234 1.868 1.746 -0.5467 0.8373 0.0000 Baa -0.0092 -4.928 -1.758 -1.644 0.3200 0.6958 0.6430 11 H(1) Bbb -0.0023 -1.232 -0.440 -0.411 -0.2536 0.7168 -0.6495 Bcc 0.0115 6.160 2.198 2.055 0.9128 -0.0448 -0.4058 Baa -0.0092 -4.928 -1.759 -1.644 0.3201 0.6961 -0.6427 12 H(1) Bbb -0.0023 -1.231 -0.439 -0.411 -0.2538 0.7166 0.6497 Bcc 0.0115 6.160 2.198 2.055 0.9128 -0.0449 0.4060 Baa -1.3206 -285.488 -101.869 -95.229 0.8218 -0.5697 0.0000 13 P(31) Bbb -1.3206 -285.488 -101.869 -95.228 0.5697 0.8218 0.0000 Bcc 2.6412 570.976 203.738 190.457 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025322603 0.336938765 0.000002670 2 1 -0.003243867 0.012243226 0.000000174 3 1 0.000376829 0.017799319 0.000968771 4 1 0.000376392 0.017800941 -0.000968873 5 6 -0.279134787 -0.190392208 -0.000001752 6 1 -0.008978245 -0.008930952 0.000000102 7 1 -0.015600913 -0.008574417 0.000968149 8 1 -0.015599242 -0.008571585 -0.000967240 9 6 0.304460802 -0.146542765 0.000003156 10 1 0.012225300 -0.003310259 -0.000000075 11 1 0.015228286 -0.009226026 0.000970476 12 1 0.015230974 -0.009226311 -0.000970585 13 15 -0.000018926 -0.000007728 -0.000004972 ------------------------------------------------------------------- Cartesian Forces: Max 0.336938765 RMS 0.094039573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.385766221 RMS 0.094092542 Search for a local minimum. Step number 1 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.05794 0.05794 0.05794 0.05794 0.10214 Eigenvalues --- 0.10215 0.10215 0.10427 0.10427 0.10427 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.33896 0.33896 0.33897 0.33897 Eigenvalues --- 0.33897 0.33897 0.34932 0.34932 0.34932 Eigenvalues --- 0.95938 0.95940 0.95941 RFO step: Lambda=-3.50690136D-01 EMin= 5.79403363D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.568 Iteration 1 RMS(Cart)= 0.09465939 RMS(Int)= 0.00021182 Iteration 2 RMS(Cart)= 0.00015879 RMS(Int)= 0.00010887 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05785 0.00202 0.00000 0.00163 0.00163 2.05949 R2 2.07505 0.00428 0.00000 0.00352 0.00352 2.07857 R3 2.07505 0.00428 0.00000 0.00352 0.00352 2.07857 R4 2.74010 0.38576 0.00000 0.16712 0.16712 2.90722 R5 2.05785 0.00201 0.00000 0.00163 0.00163 2.05949 R6 2.07505 0.00428 0.00000 0.00352 0.00352 2.07857 R7 2.07504 0.00428 0.00000 0.00352 0.00352 2.07856 R8 2.74011 0.38574 0.00000 0.16712 0.16712 2.90722 R9 2.05785 0.00201 0.00000 0.00163 0.00163 2.05948 R10 2.07504 0.00428 0.00000 0.00352 0.00352 2.07856 R11 2.07505 0.00428 0.00000 0.00352 0.00352 2.07857 R12 2.74010 0.38577 0.00000 0.16712 0.16712 2.90722 A1 1.92605 -0.01604 0.00000 -0.01793 -0.01804 1.90801 A2 1.92604 -0.01604 0.00000 -0.01793 -0.01804 1.90800 A3 1.92941 0.00938 0.00000 0.01032 0.01020 1.93961 A4 1.87682 -0.01656 0.00000 -0.01819 -0.01845 1.85837 A5 1.90225 0.01971 0.00000 0.02195 0.02176 1.92400 A6 1.90224 0.01971 0.00000 0.02195 0.02176 1.92400 A7 1.92604 -0.01604 0.00000 -0.01792 -0.01804 1.90800 A8 1.92606 -0.01604 0.00000 -0.01792 -0.01804 1.90802 A9 1.92940 0.00938 0.00000 0.01032 0.01020 1.93960 A10 1.87680 -0.01656 0.00000 -0.01818 -0.01845 1.85835 A11 1.90225 0.01971 0.00000 0.02195 0.02176 1.92401 A12 1.90227 0.01970 0.00000 0.02194 0.02175 1.92402 A13 1.92607 -0.01604 0.00000 -0.01793 -0.01804 1.90803 A14 1.92605 -0.01604 0.00000 -0.01793 -0.01804 1.90801 A15 1.92939 0.00938 0.00000 0.01032 0.01020 1.93959 A16 1.87682 -0.01657 0.00000 -0.01819 -0.01846 1.85836 A17 1.90225 0.01971 0.00000 0.02195 0.02176 1.92401 A18 1.90224 0.01971 0.00000 0.02196 0.02177 1.92400 A19 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A20 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A21 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D2 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D3 -1.02170 -0.00117 0.00000 -0.00146 -0.00152 -1.02322 D4 2.11990 -0.00117 0.00000 -0.00146 -0.00152 2.11838 D5 1.02190 0.00117 0.00000 0.00146 0.00152 1.02342 D6 -2.11968 0.00117 0.00000 0.00146 0.00152 -2.11816 D7 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D8 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D9 2.11956 -0.00117 0.00000 -0.00145 -0.00152 2.11805 D10 -1.02204 -0.00117 0.00000 -0.00145 -0.00152 -1.02355 D11 -2.12003 0.00117 0.00000 0.00146 0.00152 -2.11851 D12 1.02156 0.00117 0.00000 0.00146 0.00152 1.02308 D13 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D14 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D15 -1.02164 -0.00117 0.00000 -0.00146 -0.00152 -1.02316 D16 2.11996 -0.00117 0.00000 -0.00146 -0.00152 2.11844 D17 1.02195 0.00117 0.00000 0.00145 0.00152 1.02347 D18 -2.11963 0.00117 0.00000 0.00146 0.00152 -2.11812 Item Value Threshold Converged? Maximum Force 0.385766 0.000015 NO RMS Force 0.094093 0.000010 NO Maximum Displacement 0.208364 0.000060 NO RMS Displacement 0.094573 0.000040 NO Predicted change in Energy=-1.583391D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095992 1.535436 0.000000 2 1 0 0.894058 1.990998 -0.000102 3 1 0 -0.655987 1.881647 -0.881130 4 1 0 -0.655800 1.881652 0.881250 5 6 0 -1.281735 -0.850847 0.000003 6 1 0 -2.171277 -0.221204 0.000224 7 1 0 -1.301739 -1.508679 -0.881310 8 1 0 -1.301511 -1.509020 0.881058 9 6 0 1.377723 -0.684590 -0.000002 10 1 0 1.277201 -1.769776 -0.000145 11 1 0 1.957572 -0.372689 -0.881099 12 1 0 1.957445 -0.372928 0.881272 13 15 0 0.000002 0.000000 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089833 0.000000 3 H 1.099930 1.786284 0.000000 4 H 1.099932 1.786280 1.762380 0.000000 5 C 2.664645 3.579128 2.938448 2.938527 0.000000 6 H 2.718932 3.780227 2.737676 2.737678 1.089833 7 H 3.390747 4.224427 3.451276 3.875332 1.099934 8 H 3.390908 4.224582 3.875388 3.451608 1.099928 9 C 2.664649 2.718953 3.390861 3.390784 2.664650 10 H 3.579119 3.780241 4.224481 4.224485 2.718930 11 H 2.938436 2.737560 3.451481 3.875260 3.390883 12 H 2.938554 2.737838 3.875461 3.451402 3.390770 13 P 1.538434 2.182524 2.178831 2.178829 1.538437 6 7 8 9 10 6 H 0.000000 7 H 1.786278 0.000000 8 H 1.786290 1.762368 0.000000 9 C 3.579124 2.938595 2.938409 0.000000 10 H 3.780222 2.737800 2.737566 1.089832 0.000000 11 H 4.224580 3.451606 3.875316 1.099928 1.786292 12 H 4.224406 3.875422 3.451304 1.099933 1.786284 13 P 2.182518 2.178839 2.178841 1.538434 2.182509 11 12 13 11 H 0.000000 12 H 1.762371 0.000000 13 P 2.178832 2.178831 0.000000 Stoichiometry C3H9P(1+,2) Framework group C1[X(C3H9P)] Deg. of freedom 33 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 -0.019110 1.538315 0.000000 2 1 0 0.992477 1.943811 -0.000101 3 1 0 -0.561096 1.912089 -0.881130 4 1 0 -0.560909 1.912085 0.881251 5 6 0 -1.322668 -0.785705 0.000004 6 1 0 -2.179620 -0.112378 0.000224 7 1 0 -1.375534 -1.441714 -0.881309 8 1 0 -1.375324 -1.442066 0.881059 9 6 0 1.341776 -0.752611 -0.000001 10 1 0 1.187127 -1.831415 -0.000144 11 1 0 1.936493 -0.470088 -0.881099 12 1 0 1.936354 -0.470321 0.881272 13 15 0 0.000003 0.000000 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5992171 7.5991997 4.0882468 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 198.1636354561 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 109 RedAO= T EigKep= 8.00D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999767 0.000000 0.000000 0.021575 Ang= -2.47 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7536 S= 0.5018 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 and R2 ints in memory in canonical form, NReq=36935814. 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(UB3LYP) = -460.681346561 A.U. after 14 cycles NFock= 14 Conv=0.19D-09 -V/T= 2.0011 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019410704 0.197117329 0.000002927 2 1 -0.001136303 0.007096929 -0.000000155 3 1 0.001710137 0.009951437 0.001154658 4 1 0.001709823 0.009952356 -0.001155500 5 6 -0.161002633 -0.115366562 -0.000004203 6 1 -0.005579435 -0.004534100 0.000000701 7 1 -0.009475590 -0.003495316 0.001155337 8 1 -0.009474903 -0.003493836 -0.001152786 9 6 0.180416822 -0.081751930 0.000004491 10 1 0.006716986 -0.002564252 -0.000000500 11 1 0.007762443 -0.006456569 0.001154004 12 1 0.007763695 -0.006456731 -0.001155770 13 15 -0.000000340 0.000001245 -0.000003203 ------------------------------------------------------------------- Cartesian Forces: Max 0.197117329 RMS 0.055115677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.224755324 RMS 0.054803293 Search for a local minimum. Step number 2 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.55D-01 DEPred=-1.58D-01 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0012D-01 Trust test= 9.78D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12388160 RMS(Int)= 0.03270633 Iteration 2 RMS(Cart)= 0.06492799 RMS(Int)= 0.00059854 Iteration 3 RMS(Cart)= 0.00000617 RMS(Int)= 0.00059852 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05949 0.00193 0.00327 0.00000 0.00327 2.06275 R2 2.07857 0.00134 0.00704 0.00000 0.00704 2.08561 R3 2.07857 0.00134 0.00704 0.00000 0.00704 2.08561 R4 2.90722 0.22475 0.33424 0.00000 0.33424 3.24146 R5 2.05949 0.00193 0.00326 0.00000 0.00326 2.06275 R6 2.07857 0.00134 0.00704 0.00000 0.00704 2.08562 R7 2.07856 0.00134 0.00704 0.00000 0.00704 2.08560 R8 2.90722 0.22475 0.33423 0.00000 0.33423 3.24146 R9 2.05948 0.00193 0.00327 0.00000 0.00327 2.06275 R10 2.07856 0.00134 0.00704 0.00000 0.00704 2.08560 R11 2.07857 0.00134 0.00704 0.00000 0.00704 2.08562 R12 2.90722 0.22476 0.33424 0.00000 0.33424 3.24146 A1 1.90801 -0.00938 -0.03609 0.00000 -0.03666 1.87135 A2 1.90800 -0.00938 -0.03609 0.00000 -0.03666 1.87134 A3 1.93961 0.00434 0.02040 0.00000 0.01975 1.95937 A4 1.85837 -0.00899 -0.03691 0.00000 -0.03836 1.82001 A5 1.92400 0.01127 0.04352 0.00000 0.04241 1.96642 A6 1.92400 0.01128 0.04352 0.00000 0.04242 1.96642 A7 1.90800 -0.00938 -0.03608 0.00000 -0.03666 1.87134 A8 1.90802 -0.00938 -0.03608 0.00000 -0.03665 1.87137 A9 1.93960 0.00435 0.02040 0.00000 0.01975 1.95935 A10 1.85835 -0.00899 -0.03690 0.00000 -0.03835 1.82000 A11 1.92401 0.01128 0.04352 0.00000 0.04241 1.96642 A12 1.92402 0.01127 0.04350 0.00000 0.04240 1.96642 A13 1.90803 -0.00938 -0.03609 0.00000 -0.03666 1.87136 A14 1.90801 -0.00938 -0.03609 0.00000 -0.03666 1.87134 A15 1.93959 0.00435 0.02040 0.00000 0.01975 1.95935 A16 1.85836 -0.00899 -0.03692 0.00000 -0.03837 1.81999 A17 1.92401 0.01127 0.04352 0.00000 0.04242 1.96643 A18 1.92400 0.01127 0.04353 0.00000 0.04243 1.96643 A19 2.09439 0.00000 0.00001 0.00000 0.00001 2.09440 A20 2.09440 0.00000 -0.00001 0.00000 -0.00001 2.09439 A21 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D2 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D3 -1.02322 -0.00131 -0.00304 0.00000 -0.00338 -1.02660 D4 2.11838 -0.00131 -0.00304 0.00000 -0.00338 2.11500 D5 1.02342 0.00131 0.00304 0.00000 0.00338 1.02680 D6 -2.11816 0.00131 0.00304 0.00000 0.00338 -2.11478 D7 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D8 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 D9 2.11805 -0.00131 -0.00303 0.00000 -0.00338 2.11467 D10 -1.02355 -0.00131 -0.00304 0.00000 -0.00338 -1.02693 D11 -2.11851 0.00131 0.00304 0.00000 0.00338 -2.11513 D12 1.02308 0.00131 0.00304 0.00000 0.00338 1.02646 D13 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D14 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D15 -1.02316 -0.00131 -0.00304 0.00000 -0.00338 -1.02654 D16 2.11844 -0.00131 -0.00304 0.00000 -0.00338 2.11506 D17 1.02347 0.00131 0.00304 0.00000 0.00338 1.02685 D18 -2.11812 0.00131 0.00304 0.00000 0.00338 -2.11474 Item Value Threshold Converged? Maximum Force 0.224755 0.000015 NO RMS Force 0.054803 0.000010 NO Maximum Displacement 0.414501 0.000060 NO RMS Displacement 0.188314 0.000040 NO Predicted change in Energy=-6.538325D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113691 1.711533 0.000001 2 1 0 0.866869 2.191129 -0.000097 3 1 0 -0.667983 2.100986 -0.871287 4 1 0 -0.667802 2.100996 0.871404 5 6 0 -1.425394 -0.954224 -0.000001 6 1 0 -2.331008 -0.344825 0.000219 7 1 0 -1.485685 -1.628746 -0.871468 8 1 0 -1.485452 -1.629076 0.871217 9 6 0 1.539072 -0.757310 0.000001 10 1 0 1.464117 -1.846294 -0.000145 11 1 0 2.153522 -0.471963 -0.871251 12 1 0 2.153402 -0.472208 0.871425 13 15 0 -0.000007 -0.000001 -0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091563 0.000000 3 H 1.103656 1.767164 0.000000 4 H 1.103659 1.767160 1.742691 0.000000 5 C 2.970997 3.892006 3.266055 3.266139 0.000000 6 H 3.024088 4.081358 3.083369 3.083385 1.091561 7 H 3.714740 4.570038 3.818316 4.197322 1.103662 8 H 3.714891 4.570183 4.197373 3.818637 1.103654 9 C 2.970995 3.024096 3.714848 3.714775 2.970998 10 H 3.891993 4.081359 4.570094 4.570095 3.024080 11 H 3.266036 3.083253 3.818503 4.197241 3.714874 12 H 3.266162 3.083518 4.197450 3.818452 3.714768 13 P 1.715305 2.356380 2.370543 2.370547 1.715304 6 7 8 9 10 6 H 0.000000 7 H 1.767162 0.000000 8 H 1.767174 1.742685 0.000000 9 C 3.892000 3.266192 3.265997 0.000000 10 H 4.081346 3.083482 3.083246 1.091560 0.000000 11 H 4.570190 3.818636 4.197289 1.103654 1.767170 12 H 4.570029 4.197406 3.818325 1.103660 1.767162 13 P 2.356368 2.370549 2.370540 1.715308 2.356365 11 12 13 11 H 0.000000 12 H 1.742676 0.000000 13 P 2.370550 2.370557 0.000000 Stoichiometry C3H9P(1+,2) Framework group C1[X(C3H9P)] Deg. of freedom 33 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 1.037824 1.365721 0.000002 2 1 0 2.092349 1.083788 -0.000097 3 1 0 0.875362 2.023384 -0.871286 4 1 0 0.875506 2.023272 0.871405 5 6 0 -1.701662 0.215920 0.000000 6 1 0 -1.984753 1.270133 0.000220 7 1 0 -2.189951 -0.253323 -0.871467 8 1 0 -2.189992 -0.253725 0.871218 9 6 0 0.663840 -1.581642 0.000002 10 1 0 -0.107594 -2.353906 -0.000144 11 1 0 1.314672 -1.769764 -0.871250 12 1 0 1.314421 -1.769870 0.871426 13 15 0 -0.000002 0.000001 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2670482 6.2670354 3.3226894 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 181.6832234373 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 109 RedAO= T EigKep= 1.09D-02 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.945332 0.000000 0.000001 0.326110 Ang= -38.07 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 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 and R2 ints in memory in canonical form, NReq=36935814. 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. DSYEVD-2 returned Info= 137 IAlg= 4 N= 109 NDim= 109 NE2= 2132305 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -460.806404860 A.U. after 14 cycles NFock= 14 Conv=0.92D-09 -V/T= 2.0046 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012773813 0.054388795 0.000002994 2 1 0.002473417 -0.002284337 -0.000000664 3 1 0.003155457 -0.003725005 0.000360853 4 1 0.003155518 -0.003725199 -0.000362461 5 6 -0.040717399 -0.038258954 -0.000006210 6 1 0.000739343 0.003282781 0.000001705 7 1 0.001648713 0.004596047 0.000364961 8 1 0.001647844 0.004595376 -0.000360793 9 6 0.053489584 -0.016133741 0.000005573 10 1 -0.003213001 -0.001001600 -0.000001254 11 1 -0.004805936 -0.000870172 0.000358134 12 1 -0.004806886 -0.000870110 -0.000361586 13 15 0.000007159 0.000006120 -0.000001252 ------------------------------------------------------------------- Cartesian Forces: Max 0.054388795 RMS 0.015642011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044825695 RMS 0.011101874 Search for a local minimum. Step number 3 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05794 0.05794 0.05794 0.05794 0.09883 Eigenvalues --- 0.09883 0.09883 0.09964 0.09966 0.09967 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16715 0.25000 Eigenvalues --- 0.25000 0.33896 0.33897 0.33897 0.33897 Eigenvalues --- 0.33897 0.33915 0.34931 0.34932 0.34932 Eigenvalues --- 0.53214 0.95939 0.95940 RFO step: Lambda=-2.88123905D-03 EMin= 5.79403363D-02 Quartic linear search produced a step of 0.45309. Iteration 1 RMS(Cart)= 0.07294371 RMS(Int)= 0.00031332 Iteration 2 RMS(Cart)= 0.00031397 RMS(Int)= 0.00023438 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00023438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06275 0.00122 0.00148 0.00371 0.00519 2.06794 R2 2.08561 -0.00318 0.00319 -0.01271 -0.00952 2.07608 R3 2.08561 -0.00318 0.00319 -0.01272 -0.00953 2.07609 R4 3.24146 0.04482 0.15144 0.01053 0.16196 3.40342 R5 2.06275 0.00122 0.00148 0.00371 0.00519 2.06794 R6 2.08562 -0.00319 0.00319 -0.01273 -0.00954 2.07608 R7 2.08560 -0.00318 0.00319 -0.01272 -0.00953 2.07608 R8 3.24146 0.04483 0.15144 0.01053 0.16197 3.40342 R9 2.06275 0.00122 0.00148 0.00371 0.00519 2.06794 R10 2.08560 -0.00318 0.00319 -0.01271 -0.00952 2.07608 R11 2.08562 -0.00319 0.00319 -0.01272 -0.00953 2.07609 R12 3.24146 0.04482 0.15144 0.01052 0.16196 3.40343 A1 1.87135 0.00239 -0.01661 0.01662 -0.00028 1.87107 A2 1.87134 0.00239 -0.01661 0.01663 -0.00028 1.87106 A3 1.95937 -0.00378 0.00895 -0.03491 -0.02628 1.93308 A4 1.82001 0.00457 -0.01738 0.04540 0.02751 1.84752 A5 1.96642 -0.00231 0.01922 -0.01774 0.00105 1.96746 A6 1.96642 -0.00231 0.01922 -0.01773 0.00105 1.96748 A7 1.87134 0.00239 -0.01661 0.01663 -0.00027 1.87108 A8 1.87137 0.00239 -0.01661 0.01662 -0.00028 1.87109 A9 1.95935 -0.00378 0.00895 -0.03488 -0.02625 1.93310 A10 1.82000 0.00457 -0.01738 0.04539 0.02751 1.84751 A11 1.96642 -0.00231 0.01922 -0.01775 0.00104 1.96746 A12 1.96642 -0.00231 0.01921 -0.01775 0.00102 1.96744 A13 1.87136 0.00239 -0.01661 0.01662 -0.00029 1.87108 A14 1.87134 0.00239 -0.01661 0.01663 -0.00028 1.87107 A15 1.95935 -0.00378 0.00895 -0.03489 -0.02626 1.93309 A16 1.81999 0.00458 -0.01738 0.04542 0.02753 1.84752 A17 1.96643 -0.00231 0.01922 -0.01776 0.00102 1.96745 A18 1.96643 -0.00231 0.01922 -0.01775 0.00104 1.96747 A19 2.09440 0.00000 0.00000 0.00002 0.00002 2.09442 A20 2.09439 0.00000 0.00000 0.00001 0.00001 2.09440 A21 2.09440 0.00000 0.00000 -0.00003 -0.00003 2.09437 D1 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D2 0.00010 0.00000 0.00000 0.00001 0.00001 0.00011 D3 -1.02660 -0.00134 -0.00153 -0.01693 -0.01854 -1.04514 D4 2.11500 -0.00134 -0.00153 -0.01692 -0.01853 2.09647 D5 1.02680 0.00134 0.00153 0.01692 0.01853 1.04533 D6 -2.11478 0.00134 0.00153 0.01692 0.01854 -2.09625 D7 -0.00021 0.00000 0.00000 -0.00001 -0.00001 -0.00022 D8 3.14137 0.00000 0.00000 -0.00001 -0.00001 3.14136 D9 2.11467 -0.00134 -0.00153 -0.01690 -0.01851 2.09616 D10 -1.02693 -0.00134 -0.00153 -0.01690 -0.01852 -1.04545 D11 -2.11513 0.00134 0.00153 0.01691 0.01853 -2.09660 D12 1.02646 0.00134 0.00153 0.01691 0.01852 1.04498 D13 -3.14145 0.00000 0.00000 0.00001 0.00001 -3.14145 D14 0.00015 0.00000 0.00000 0.00001 0.00001 0.00016 D15 -1.02654 -0.00134 -0.00153 -0.01693 -0.01854 -1.04509 D16 2.11506 -0.00134 -0.00153 -0.01693 -0.01854 2.09652 D17 1.02685 0.00134 0.00153 0.01692 0.01853 1.04538 D18 -2.11474 0.00134 0.00153 0.01692 0.01854 -2.09620 Item Value Threshold Converged? Maximum Force 0.044826 0.000015 NO RMS Force 0.011102 0.000010 NO Maximum Displacement 0.159912 0.000060 NO RMS Displacement 0.072856 0.000040 NO Predicted change in Energy=-2.145740D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132438 1.796155 0.000005 2 1 0 0.859550 2.258183 -0.000094 3 1 0 -0.670733 2.182072 -0.876502 4 1 0 -0.670559 2.182086 0.876614 5 6 0 -1.489280 -1.012768 -0.000009 6 1 0 -2.385425 -0.384732 0.000221 7 1 0 -1.554471 -1.671678 -0.876676 8 1 0 -1.554232 -1.672001 0.876429 9 6 0 1.621697 -0.783382 0.000007 10 1 0 1.525826 -1.873481 -0.000151 11 1 0 2.225076 -0.510110 -0.876470 12 1 0 2.224958 -0.510363 0.876646 13 15 0 -0.000012 0.000017 -0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094308 0.000000 3 H 1.098616 1.765120 0.000000 4 H 1.098618 1.765117 1.753116 0.000000 5 C 3.119466 4.026924 3.412515 3.412604 0.000000 6 H 3.135637 4.185076 3.208940 3.208954 1.094306 7 H 3.849235 4.694646 3.953781 4.325138 1.098616 8 H 3.849379 4.694782 4.325184 3.954094 1.098613 9 C 3.119455 3.135600 3.849340 3.849269 3.119423 10 H 4.026917 4.185041 4.694717 4.694725 3.135553 11 H 3.412468 3.208761 3.953929 4.325035 3.849323 12 H 3.412600 3.209028 4.325247 3.953897 3.849221 13 P 1.801013 2.416229 2.445297 2.445306 1.801013 6 7 8 9 10 6 H 0.000000 7 H 1.765125 0.000000 8 H 1.765130 1.753105 0.000000 9 C 4.026904 3.412578 3.412373 0.000000 10 H 4.185004 3.208932 3.208698 1.094307 0.000000 11 H 4.694788 3.954012 4.325022 1.098615 1.765125 12 H 4.694629 4.325144 3.953692 1.098617 1.765120 13 P 2.416242 2.445292 2.445277 1.801015 2.416232 11 12 13 11 H 0.000000 12 H 1.753116 0.000000 13 P 2.445289 2.445302 0.000000 Stoichiometry C3H9P(1+,2) Framework group C1[X(C3H9P)] Deg. of freedom 33 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 1.787772 0.218082 0.000006 2 1 0 2.296660 -0.750701 -0.000093 3 1 0 2.147534 0.774198 -0.876501 4 1 0 2.147556 0.774025 0.876615 5 6 0 -1.082761 1.439191 -0.000008 6 1 0 -0.498252 2.364315 0.000223 7 1 0 -1.744033 1.472831 -0.876674 8 1 0 -1.744344 1.472577 0.876431 9 6 0 -0.705023 -1.657276 0.000008 10 1 0 -1.798458 -1.613589 -0.000150 11 1 0 -0.403240 -2.246912 -0.876469 12 1 0 -0.403498 -2.246806 0.876647 13 15 0 0.000010 0.000005 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7683792 5.7681932 3.0456557 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 175.2506882725 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 109 RedAO= T EigKep= 1.13D-02 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.920360 0.000001 0.000001 0.391073 Ang= 46.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5023 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 and R2 ints in memory in canonical form, NReq=36935814. 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(UB3LYP) = -460.818103363 A.U. after 14 cycles NFock= 14 Conv=0.24D-09 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003521578 0.017255813 0.000000960 2 1 0.001518187 -0.004293887 -0.000000370 3 1 0.000974806 -0.005461277 -0.001135711 4 1 0.000974945 -0.005461596 0.001135339 5 6 -0.013178640 -0.011678889 -0.000001174 6 1 0.002960614 0.003463592 0.000000797 7 1 0.004240908 0.003574712 -0.001136032 8 1 0.004240328 0.003574113 0.001136853 9 6 0.016705438 -0.005574939 0.000001545 10 1 -0.004476439 0.000831935 -0.000000684 11 1 -0.005215875 0.001886111 -0.001135076 12 1 -0.005216453 0.001886277 0.001134391 13 15 -0.000006242 -0.000001966 -0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.017255813 RMS 0.005512148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006326825 RMS 0.003103600 Search for a local minimum. Step number 4 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.17D-02 DEPred=-2.15D-03 R= 5.45D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 8.4853D-01 8.8889D-01 Trust test= 5.45D+00 RLast= 2.96D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05794 0.05794 0.05794 0.05794 0.09690 Eigenvalues --- 0.09930 0.09930 0.10043 0.10043 0.10043 Eigenvalues --- 0.15210 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16057 0.25000 Eigenvalues --- 0.25000 0.29681 0.33896 0.33897 0.33897 Eigenvalues --- 0.33897 0.33897 0.34360 0.34932 0.34932 Eigenvalues --- 0.34955 0.95939 0.95940 RFO step: Lambda=-3.04384423D-03 EMin= 5.79403363D-02 Quartic linear search produced a step of 0.12291. Iteration 1 RMS(Cart)= 0.01781086 RMS(Int)= 0.00057095 Iteration 2 RMS(Cart)= 0.00055621 RMS(Int)= 0.00029300 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00029300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06794 -0.00044 0.00064 -0.00148 -0.00084 2.06710 R2 2.07608 -0.00149 -0.00117 -0.00391 -0.00508 2.07101 R3 2.07609 -0.00149 -0.00117 -0.00391 -0.00508 2.07101 R4 3.40342 0.00204 0.01991 0.00804 0.02794 3.43136 R5 2.06794 -0.00044 0.00064 -0.00148 -0.00084 2.06710 R6 2.07608 -0.00149 -0.00117 -0.00390 -0.00507 2.07101 R7 2.07608 -0.00149 -0.00117 -0.00390 -0.00507 2.07101 R8 3.40342 0.00204 0.01991 0.00803 0.02794 3.43136 R9 2.06794 -0.00044 0.00064 -0.00148 -0.00084 2.06710 R10 2.07608 -0.00149 -0.00117 -0.00391 -0.00508 2.07100 R11 2.07609 -0.00149 -0.00117 -0.00391 -0.00508 2.07101 R12 3.40343 0.00204 0.01991 0.00804 0.02795 3.43137 A1 1.87107 0.00470 -0.00003 0.02757 0.02698 1.89804 A2 1.87106 0.00470 -0.00003 0.02758 0.02698 1.89804 A3 1.93308 -0.00420 -0.00323 -0.02771 -0.03152 1.90156 A4 1.84752 0.00633 0.00338 0.04163 0.04474 1.89226 A5 1.96746 -0.00512 0.00013 -0.03058 -0.03088 1.93659 A6 1.96748 -0.00512 0.00013 -0.03058 -0.03088 1.93660 A7 1.87108 0.00470 -0.00003 0.02758 0.02699 1.89806 A8 1.87109 0.00470 -0.00003 0.02757 0.02698 1.89806 A9 1.93310 -0.00421 -0.00323 -0.02774 -0.03155 1.90155 A10 1.84751 0.00633 0.00338 0.04163 0.04474 1.89225 A11 1.96746 -0.00512 0.00013 -0.03057 -0.03086 1.93659 A12 1.96744 -0.00511 0.00013 -0.03056 -0.03086 1.93658 A13 1.87108 0.00470 -0.00004 0.02757 0.02697 1.89805 A14 1.87107 0.00470 -0.00003 0.02757 0.02698 1.89804 A15 1.93309 -0.00420 -0.00323 -0.02770 -0.03151 1.90158 A16 1.84752 0.00633 0.00338 0.04161 0.04473 1.89225 A17 1.96745 -0.00512 0.00013 -0.03057 -0.03087 1.93658 A18 1.96747 -0.00512 0.00013 -0.03057 -0.03087 1.93660 A19 2.09442 0.00000 0.00000 0.00000 0.00000 2.09442 A20 2.09440 0.00000 0.00000 -0.00002 -0.00002 2.09438 A21 2.09437 0.00001 0.00000 0.00003 0.00002 2.09439 D1 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D2 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D3 -1.04514 -0.00043 -0.00228 -0.00503 -0.00719 -1.05233 D4 2.09647 -0.00043 -0.00228 -0.00503 -0.00719 2.08928 D5 1.04533 0.00043 0.00228 0.00503 0.00719 1.05252 D6 -2.09625 0.00043 0.00228 0.00503 0.00719 -2.08906 D7 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D8 3.14136 0.00000 0.00000 0.00000 0.00000 3.14135 D9 2.09616 -0.00043 -0.00228 -0.00504 -0.00719 2.08896 D10 -1.04545 -0.00043 -0.00228 -0.00504 -0.00720 -1.05265 D11 -2.09660 0.00043 0.00228 0.00504 0.00720 -2.08940 D12 1.04498 0.00043 0.00228 0.00504 0.00720 1.05218 D13 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D14 0.00016 0.00000 0.00000 0.00000 0.00001 0.00016 D15 -1.04509 -0.00042 -0.00228 -0.00503 -0.00719 -1.05227 D16 2.09652 -0.00042 -0.00228 -0.00502 -0.00718 2.08934 D17 1.04538 0.00042 0.00228 0.00502 0.00718 1.05256 D18 -2.09620 0.00042 0.00228 0.00503 0.00718 -2.08902 Item Value Threshold Converged? Maximum Force 0.006327 0.000015 NO RMS Force 0.003104 0.000010 NO Maximum Displacement 0.035128 0.000060 NO RMS Displacement 0.018040 0.000040 NO Predicted change in Energy=-1.561052D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136392 1.810673 0.000006 2 1 0 0.868573 2.242623 -0.000095 3 1 0 -0.671559 2.163486 -0.888916 4 1 0 -0.671385 2.163497 0.889029 5 6 0 -1.499899 -1.023466 -0.000010 6 1 0 -2.376465 -0.369125 0.000226 7 1 0 -1.538001 -1.663112 -0.889092 8 1 0 -1.537762 -1.663437 0.888846 9 6 0 1.636268 -0.787211 0.000008 10 1 0 1.507896 -1.873513 -0.000155 11 1 0 2.209414 -0.500082 -0.888880 12 1 0 2.209292 -0.500336 0.889057 13 15 0 -0.000019 0.000002 -0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093862 0.000000 3 H 1.095930 1.779964 0.000000 4 H 1.095931 1.779964 1.777945 0.000000 5 C 3.145075 4.034476 3.410713 3.410800 0.000000 6 H 3.125612 4.165513 3.179842 3.179850 1.093860 7 H 3.849959 4.672973 3.923464 4.307629 1.095931 8 H 3.850106 4.673111 4.307677 3.923777 1.095930 9 C 3.145048 3.125580 3.850047 3.849973 3.145054 10 H 4.034466 4.165491 4.673038 4.673047 3.125606 11 H 3.410647 3.179658 3.923596 4.307507 3.850068 12 H 3.410779 3.179928 4.307719 3.923557 3.849961 13 P 1.815800 2.404953 2.433472 2.433480 1.815799 6 7 8 9 10 6 H 0.000000 7 H 1.779974 0.000000 8 H 1.779975 1.777937 0.000000 9 C 4.034455 3.410819 3.410612 0.000000 10 H 4.165507 3.179932 3.179700 1.093862 0.000000 11 H 4.673109 3.923742 4.307555 1.095929 1.779964 12 H 4.672944 4.307675 3.923419 1.095929 1.779963 13 P 2.404943 2.433476 2.433463 1.815803 2.404968 11 12 13 11 H 0.000000 12 H 1.777937 0.000000 13 P 2.433469 2.433481 0.000000 Stoichiometry C3H9P(1+,2) Framework group C1[X(C3H9P)] Deg. of freedom 33 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 1.534332 0.971063 0.000007 2 1 0 2.387784 0.286845 -0.000093 3 1 0 1.594357 1.609246 -0.888914 4 1 0 1.594449 1.609097 0.889031 5 6 0 -1.608144 0.843222 -0.000009 6 1 0 -1.442331 1.924441 0.000227 7 1 0 -2.190704 0.576345 -0.889090 8 1 0 -2.190879 0.575982 0.888848 9 6 0 0.073813 -1.814293 0.000010 10 1 0 -0.945451 -2.211325 -0.000153 11 1 0 0.596549 -2.185353 -0.888878 12 1 0 0.596267 -2.185364 0.889059 13 15 0 -0.000003 0.000009 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7179333 5.7178273 3.0223480 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 174.6451340389 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 109 RedAO= T EigKep= 1.13D-02 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975678 0.000000 0.000000 -0.219210 Ang= 25.33 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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 and R2 ints in memory in canonical form, NReq=36935814. 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(UB3LYP) = -460.820172154 A.U. after 13 cycles NFock= 13 Conv=0.13D-09 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000615639 0.004807399 0.000000411 2 1 0.000008880 -0.001354810 -0.000000062 3 1 0.000366902 -0.001735230 -0.000037890 4 1 0.000366888 -0.001735321 0.000037831 5 6 -0.003852126 -0.002934659 0.000000307 6 1 0.001168574 0.000684623 0.000000041 7 1 0.001318503 0.001186961 -0.000039611 8 1 0.001318232 0.001186950 0.000039713 9 6 0.004470502 -0.001870780 0.000000430 10 1 -0.001180530 0.000671230 -0.000000112 11 1 -0.001687285 0.000550770 -0.000039307 12 1 -0.001687357 0.000550919 0.000039232 13 15 0.000004456 -0.000008053 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.004807399 RMS 0.001559389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001848517 RMS 0.000952859 Search for a local minimum. Step number 5 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -2.07D-03 DEPred=-1.56D-03 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 1.4270D+00 4.4688D-01 Trust test= 1.33D+00 RLast= 1.49D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05794 0.05794 0.05794 0.05794 0.09146 Eigenvalues --- 0.10146 0.10146 0.10296 0.10296 0.10296 Eigenvalues --- 0.11579 0.15992 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.30503 0.33896 0.33897 0.33897 Eigenvalues --- 0.33897 0.33897 0.34341 0.34932 0.34932 Eigenvalues --- 0.34972 0.95939 0.95940 RFO step: Lambda=-1.69464465D-05 EMin= 5.79403363D-02 Quartic linear search produced a step of 0.38881. Iteration 1 RMS(Cart)= 0.00817714 RMS(Int)= 0.00018230 Iteration 2 RMS(Cart)= 0.00008946 RMS(Int)= 0.00016351 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06710 -0.00053 -0.00033 -0.00159 -0.00192 2.06518 R2 2.07101 -0.00071 -0.00197 -0.00108 -0.00305 2.06796 R3 2.07101 -0.00071 -0.00197 -0.00108 -0.00305 2.06796 R4 3.43136 -0.00003 0.01086 -0.00291 0.00796 3.43932 R5 2.06710 -0.00053 -0.00033 -0.00159 -0.00192 2.06518 R6 2.07101 -0.00071 -0.00197 -0.00108 -0.00305 2.06796 R7 2.07101 -0.00071 -0.00197 -0.00108 -0.00305 2.06796 R8 3.43136 -0.00003 0.01086 -0.00291 0.00795 3.43931 R9 2.06710 -0.00053 -0.00033 -0.00159 -0.00192 2.06518 R10 2.07100 -0.00071 -0.00197 -0.00107 -0.00305 2.06796 R11 2.07101 -0.00071 -0.00197 -0.00107 -0.00305 2.06796 R12 3.43137 -0.00003 0.01087 -0.00292 0.00795 3.43932 A1 1.89804 0.00139 0.01049 0.00071 0.01089 1.90893 A2 1.89804 0.00139 0.01049 0.00071 0.01089 1.90893 A3 1.90156 -0.00115 -0.01226 0.00158 -0.01099 1.89058 A4 1.89226 0.00185 0.01739 -0.00048 0.01673 1.90899 A5 1.93659 -0.00167 -0.01200 -0.00123 -0.01348 1.92311 A6 1.93660 -0.00167 -0.01201 -0.00123 -0.01348 1.92312 A7 1.89806 0.00138 0.01049 0.00070 0.01088 1.90894 A8 1.89806 0.00138 0.01049 0.00070 0.01088 1.90894 A9 1.90155 -0.00115 -0.01227 0.00159 -0.01099 1.89057 A10 1.89225 0.00185 0.01739 -0.00045 0.01676 1.90900 A11 1.93659 -0.00167 -0.01200 -0.00124 -0.01348 1.92311 A12 1.93658 -0.00167 -0.01200 -0.00123 -0.01348 1.92310 A13 1.89805 0.00139 0.01049 0.00073 0.01091 1.90895 A14 1.89804 0.00139 0.01049 0.00073 0.01091 1.90895 A15 1.90158 -0.00115 -0.01225 0.00154 -0.01102 1.89056 A16 1.89225 0.00185 0.01739 -0.00045 0.01675 1.90900 A17 1.93658 -0.00167 -0.01200 -0.00124 -0.01349 1.92309 A18 1.93660 -0.00167 -0.01200 -0.00124 -0.01349 1.92310 A19 2.09442 0.00000 0.00000 -0.00002 -0.00002 2.09439 A20 2.09438 0.00000 -0.00001 0.00001 0.00000 2.09438 A21 2.09439 0.00000 0.00001 0.00001 0.00002 2.09441 D1 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D2 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D3 -1.05233 -0.00005 -0.00280 0.00113 -0.00162 -1.05395 D4 2.08928 -0.00005 -0.00279 0.00113 -0.00161 2.08767 D5 1.05252 0.00005 0.00279 -0.00113 0.00161 1.05413 D6 -2.08906 0.00005 0.00280 -0.00113 0.00162 -2.08744 D7 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D8 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D9 2.08896 -0.00005 -0.00280 0.00112 -0.00163 2.08734 D10 -1.05265 -0.00005 -0.00280 0.00111 -0.00163 -1.05428 D11 -2.08940 0.00005 0.00280 -0.00111 0.00163 -2.08776 D12 1.05218 0.00005 0.00280 -0.00112 0.00163 1.05381 D13 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D14 0.00016 0.00000 0.00000 0.00000 0.00000 0.00017 D15 -1.05227 -0.00005 -0.00279 0.00112 -0.00162 -1.05389 D16 2.08934 -0.00005 -0.00279 0.00112 -0.00162 2.08772 D17 1.05256 0.00005 0.00279 -0.00112 0.00162 1.05418 D18 -2.08902 0.00005 0.00279 -0.00112 0.00162 -2.08739 Item Value Threshold Converged? Maximum Force 0.001849 0.000015 NO RMS Force 0.000953 0.000010 NO Maximum Displacement 0.019410 0.000060 NO RMS Displacement 0.008227 0.000040 NO Predicted change in Energy=-1.906997D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136900 1.814841 0.000005 2 1 0 0.871766 2.235449 -0.000096 3 1 0 -0.671405 2.153217 -0.892928 4 1 0 -0.671229 2.153225 0.893042 5 6 0 -1.503266 -1.025989 -0.000010 6 1 0 -2.371844 -0.362751 0.000227 7 1 0 -1.529219 -1.657831 -0.893113 8 1 0 -1.528980 -1.658156 0.892868 9 6 0 1.640161 -0.788865 0.000008 10 1 0 1.500080 -1.872695 -0.000156 11 1 0 2.200463 -0.495090 -0.892900 12 1 0 2.200337 -0.495343 0.893079 13 15 0 -0.000004 -0.000013 -0.000011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092848 0.000000 3 H 1.094315 1.784738 0.000000 4 H 1.094315 1.784738 1.785970 0.000000 5 C 3.152344 4.034570 3.405385 3.405471 0.000000 6 H 3.120397 4.155916 3.165330 3.165335 1.092846 7 H 3.846513 4.660454 3.906397 4.295421 1.094317 8 H 3.846660 4.660592 4.295471 3.906707 1.094316 9 C 3.152338 3.120402 3.846625 3.846548 3.152359 10 H 4.034554 4.155914 4.660511 4.660518 3.120416 11 H 3.405338 3.165182 3.906554 4.295321 3.846650 12 H 3.405468 3.165452 4.295533 3.906509 3.846540 13 P 1.820010 2.399432 2.425795 2.425803 1.820006 6 7 8 9 10 6 H 0.000000 7 H 1.784742 0.000000 8 H 1.784741 1.785980 0.000000 9 C 4.034571 3.405545 3.405338 0.000000 10 H 4.155927 3.165468 3.165237 1.092845 0.000000 11 H 4.660599 3.906724 4.295397 1.094315 1.784748 12 H 4.660430 4.295515 3.906398 1.094316 1.784749 13 P 2.399417 2.425796 2.425786 1.820009 2.399415 11 12 13 11 H 0.000000 12 H 1.785979 0.000000 13 P 2.425780 2.425791 0.000000 Stoichiometry C3H9P(1+,2) Framework group C1[X(C3H9P)] Deg. of freedom 33 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 0.476834 1.756428 0.000008 2 1 0 1.568048 1.816167 -0.000093 3 1 0 0.085959 2.253833 -0.892925 4 1 0 0.086128 2.253782 0.893045 5 6 0 -1.759537 -0.465265 -0.000008 6 1 0 -2.356864 0.449893 0.000229 7 1 0 -1.994938 -1.052192 -0.893110 8 1 0 -1.994821 -1.052578 0.892871 9 6 0 1.282709 -1.291161 0.000011 10 1 0 0.788833 -2.266044 -0.000153 11 1 0 1.908940 -1.201294 -0.892897 12 1 0 1.908737 -1.201490 0.893082 13 15 0 -0.000004 -0.000006 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7086188 5.7085450 3.0187133 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 174.5619784953 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 109 RedAO= T EigKep= 1.13D-02 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.932075 0.000000 0.000000 -0.362264 Ang= -42.48 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Keep R1 and R2 ints in memory in canonical form, NReq=36935814. 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(UB3LYP) = -460.820358322 A.U. after 10 cycles NFock= 10 Conv=0.79D-09 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000191727 -0.000016713 0.000000383 2 1 -0.000048728 0.000019278 -0.000000005 3 1 -0.000042416 -0.000024236 -0.000003737 4 1 -0.000042389 -0.000024200 0.000003777 5 6 -0.000078844 0.000173990 0.000000573 6 1 0.000005759 -0.000050320 -0.000000078 7 1 0.000039615 -0.000025925 -0.000002406 8 1 0.000039541 -0.000025925 0.000002363 9 6 -0.000113618 -0.000154051 0.000000322 10 1 0.000042889 0.000031616 0.000000007 11 1 0.000001487 0.000047896 -0.000002618 12 1 0.000001504 0.000047863 0.000002674 13 15 0.000003473 0.000000726 -0.000001255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191727 RMS 0.000058226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088338 RMS 0.000035526 Search for a local minimum. Step number 6 out of a maximum of 61 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 3 4 5 6 DE= -1.86D-04 DEPred=-1.91D-04 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 5.74D-02 DXNew= 1.4270D+00 1.7221D-01 Trust test= 9.76D-01 RLast= 5.74D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.05794 0.05794 0.05794 0.05794 0.09536 Eigenvalues --- 0.10242 0.10242 0.10390 0.10390 0.10390 Eigenvalues --- 0.11519 0.15963 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.28950 0.33896 0.33897 0.33897 Eigenvalues --- 0.33897 0.33897 0.34055 0.34932 0.34932 Eigenvalues --- 0.34953 0.95939 0.95940 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.69772202D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00001 -0.00001 Iteration 1 RMS(Cart)= 0.00033322 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06518 -0.00004 0.00000 -0.00011 -0.00011 2.06507 R2 2.06796 0.00002 0.00000 0.00006 0.00006 2.06801 R3 2.06796 0.00002 0.00000 0.00006 0.00006 2.06801 R4 3.43932 -0.00005 0.00000 -0.00024 -0.00024 3.43908 R5 2.06518 -0.00004 0.00000 -0.00010 -0.00010 2.06508 R6 2.06796 0.00002 0.00000 0.00006 0.00006 2.06801 R7 2.06796 0.00002 0.00000 0.00006 0.00006 2.06801 R8 3.43931 -0.00005 0.00000 -0.00024 -0.00024 3.43908 R9 2.06518 -0.00004 0.00000 -0.00011 -0.00011 2.06507 R10 2.06796 0.00002 0.00000 0.00006 0.00006 2.06801 R11 2.06796 0.00002 0.00000 0.00006 0.00006 2.06801 R12 3.43932 -0.00005 0.00000 -0.00024 -0.00024 3.43908 A1 1.90893 0.00001 0.00000 0.00011 0.00011 1.90904 A2 1.90893 0.00001 0.00000 0.00011 0.00011 1.90904 A3 1.89058 0.00009 0.00000 0.00066 0.00066 1.89124 A4 1.90899 0.00000 0.00000 -0.00019 -0.00019 1.90880 A5 1.92311 -0.00005 0.00000 -0.00034 -0.00034 1.92277 A6 1.92312 -0.00005 0.00000 -0.00034 -0.00034 1.92278 A7 1.90894 0.00001 0.00000 0.00010 0.00010 1.90904 A8 1.90894 0.00001 0.00000 0.00010 0.00010 1.90904 A9 1.89057 0.00008 0.00000 0.00065 0.00065 1.89122 A10 1.90900 0.00000 0.00000 -0.00021 -0.00021 1.90879 A11 1.92311 -0.00005 0.00000 -0.00031 -0.00031 1.92280 A12 1.92310 -0.00005 0.00000 -0.00031 -0.00031 1.92279 A13 1.90895 0.00001 0.00000 0.00010 0.00010 1.90905 A14 1.90895 0.00001 0.00000 0.00010 0.00010 1.90905 A15 1.89056 0.00009 0.00000 0.00068 0.00068 1.89124 A16 1.90900 0.00000 0.00000 -0.00021 -0.00021 1.90880 A17 1.92309 -0.00005 0.00000 -0.00033 -0.00033 1.92276 A18 1.92310 -0.00005 0.00000 -0.00033 -0.00033 1.92278 A19 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A20 2.09438 0.00000 0.00000 -0.00001 -0.00001 2.09438 A21 2.09441 0.00001 0.00000 0.00002 0.00002 2.09443 D1 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D2 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D3 -1.05395 0.00003 0.00000 0.00034 0.00034 -1.05361 D4 2.08767 0.00003 0.00000 0.00034 0.00034 2.08801 D5 1.05413 -0.00003 0.00000 -0.00034 -0.00034 1.05379 D6 -2.08744 -0.00003 0.00000 -0.00034 -0.00034 -2.08778 D7 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D8 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D9 2.08734 0.00003 0.00000 0.00034 0.00034 2.08767 D10 -1.05428 0.00003 0.00000 0.00033 0.00033 -1.05395 D11 -2.08776 -0.00003 0.00000 -0.00033 -0.00033 -2.08810 D12 1.05381 -0.00003 0.00000 -0.00034 -0.00034 1.05347 D13 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D14 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D15 -1.05389 0.00003 0.00000 0.00034 0.00034 -1.05356 D16 2.08772 0.00003 0.00000 0.00034 0.00034 2.08806 D17 1.05418 -0.00003 0.00000 -0.00034 -0.00034 1.05383 D18 -2.08739 -0.00003 0.00000 -0.00034 -0.00034 -2.08773 Item Value Threshold Converged? Maximum Force 0.000088 0.000015 NO RMS Force 0.000036 0.000010 NO Maximum Displacement 0.000738 0.000060 NO RMS Displacement 0.000333 0.000040 NO Predicted change in Energy=-2.317446D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136580 1.814727 0.000005 2 1 0 0.871824 2.235812 -0.000096 3 1 0 -0.671382 2.152829 -0.892892 4 1 0 -0.671205 2.152835 0.893007 5 6 0 -1.503345 -1.025654 -0.000010 6 1 0 -2.372191 -0.362856 0.000226 7 1 0 -1.528946 -1.657622 -0.893069 8 1 0 -1.528707 -1.657945 0.892826 9 6 0 1.639924 -0.789085 0.000008 10 1 0 1.500408 -1.872931 -0.000156 11 1 0 2.200144 -0.494918 -0.892858 12 1 0 2.200016 -0.495171 0.893038 13 15 0 0.000001 -0.000023 -0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092790 0.000000 3 H 1.094345 1.784785 0.000000 4 H 1.094346 1.784785 1.785898 0.000000 5 C 3.152112 4.034673 3.404725 3.404809 0.000000 6 H 3.120870 4.156526 3.165293 3.165298 1.092792 7 H 3.846229 4.660465 3.905759 4.294807 1.094346 8 H 3.846375 4.660601 4.294856 3.906066 1.094345 9 C 3.152111 3.120895 3.846331 3.846253 3.152159 10 H 4.034669 4.156548 4.660514 4.660519 3.120963 11 H 3.404695 3.165177 3.905922 4.294712 3.846386 12 H 3.404822 3.165446 4.294924 3.905873 3.846275 13 P 1.819882 2.399798 2.425439 2.425448 1.819881 6 7 8 9 10 6 H 0.000000 7 H 1.784785 0.000000 8 H 1.784784 1.785895 0.000000 9 C 4.034692 3.404950 3.404742 0.000000 10 H 4.156603 3.165540 3.165308 1.092788 0.000000 11 H 4.660610 3.906148 4.294838 1.094345 1.784788 12 H 4.660440 4.294954 3.905819 1.094345 1.784789 13 P 2.399780 2.425462 2.425452 1.819881 2.399794 11 12 13 11 H 0.000000 12 H 1.785896 0.000000 13 P 2.425433 2.425444 0.000000 Stoichiometry C3H9P(1+,2) Framework group C1[X(C3H9P)] Deg. of freedom 33 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 0.065278 1.818697 0.000009 2 1 0 1.114120 2.125491 -0.000092 3 1 0 -0.428781 2.213958 -0.892888 4 1 0 -0.428605 2.213944 0.893010 5 6 0 -1.607703 -0.852809 -0.000007 6 1 0 -2.397784 -0.097848 0.000230 7 1 0 -1.703149 -1.478052 -0.893066 8 1 0 -1.702948 -1.478400 0.892829 9 6 0 1.542427 -0.965874 0.000011 10 1 0 1.283713 -2.027596 -0.000152 11 1 0 2.131784 -0.735572 -0.892855 12 1 0 2.131629 -0.735809 0.893042 13 15 0 0.000000 -0.000014 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7093883 5.7091823 3.0190911 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 174.5709616167 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 109 RedAO= T EigKep= 1.13D-02 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993435 0.000000 0.000000 -0.114400 Ang= -13.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 Keep R1 and R2 ints in memory in canonical form, NReq=36935814. 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(UB3LYP) = -460.820358403 A.U. after 8 cycles NFock= 8 Conv=0.45D-09 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078121 0.000006508 0.000000498 2 1 -0.000015627 0.000010819 -0.000000020 3 1 -0.000022946 -0.000006547 0.000008231 4 1 -0.000022911 -0.000006493 -0.000008206 5 6 -0.000049294 0.000062695 0.000000569 6 1 0.000000653 -0.000018163 -0.000000063 7 1 0.000018180 -0.000015274 0.000008166 8 1 0.000018111 -0.000015259 -0.000008169 9 6 -0.000031572 -0.000071612 0.000000460 10 1 0.000015314 0.000007166 -0.000000015 11 1 0.000003921 0.000022259 0.000006764 12 1 0.000003949 0.000022209 -0.000006736 13 15 0.000004101 0.000001691 -0.000001480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078121 RMS 0.000024427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036042 RMS 0.000013544 Search for a local minimum. Step number 7 out of a maximum of 61 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 3 4 5 6 7 DE= -8.16D-08 DEPred=-2.32D-07 R= 3.52D-01 Trust test= 3.52D-01 RLast= 1.94D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.05792 0.05794 0.05794 0.05794 0.06111 Eigenvalues --- 0.10245 0.10248 0.10388 0.10388 0.10388 Eigenvalues --- 0.11014 0.15195 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16031 0.24998 Eigenvalues --- 0.25039 0.30685 0.33896 0.33897 0.33897 Eigenvalues --- 0.33897 0.33897 0.34028 0.34860 0.34932 Eigenvalues --- 0.34952 0.95939 0.95942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.55450464D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.63197 -0.63287 0.00090 Iteration 1 RMS(Cart)= 0.00022345 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06507 -0.00001 -0.00007 0.00002 -0.00005 2.06502 R2 2.06801 0.00000 0.00004 -0.00002 0.00002 2.06803 R3 2.06801 0.00000 0.00004 -0.00002 0.00002 2.06803 R4 3.43908 0.00000 -0.00016 0.00011 -0.00005 3.43903 R5 2.06508 -0.00001 -0.00006 0.00001 -0.00006 2.06502 R6 2.06801 0.00000 0.00004 -0.00003 0.00001 2.06803 R7 2.06801 0.00000 0.00004 -0.00003 0.00001 2.06803 R8 3.43908 0.00000 -0.00016 0.00011 -0.00005 3.43903 R9 2.06507 -0.00001 -0.00007 0.00002 -0.00005 2.06502 R10 2.06801 0.00000 0.00004 -0.00002 0.00002 2.06803 R11 2.06801 0.00000 0.00004 -0.00002 0.00002 2.06803 R12 3.43908 0.00000 -0.00016 0.00011 -0.00005 3.43903 A1 1.90904 0.00000 0.00006 0.00004 0.00010 1.90915 A2 1.90904 0.00000 0.00006 0.00004 0.00010 1.90915 A3 1.89124 0.00004 0.00043 0.00005 0.00048 1.89172 A4 1.90880 -0.00001 -0.00014 -0.00013 -0.00026 1.90854 A5 1.92277 -0.00002 -0.00020 -0.00001 -0.00021 1.92256 A6 1.92278 -0.00002 -0.00020 0.00000 -0.00021 1.92257 A7 1.90904 0.00001 0.00005 0.00007 0.00012 1.90916 A8 1.90904 0.00001 0.00005 0.00007 0.00012 1.90916 A9 1.89122 0.00003 0.00042 0.00003 0.00045 1.89167 A10 1.90879 -0.00001 -0.00015 -0.00009 -0.00024 1.90855 A11 1.92280 -0.00002 -0.00019 -0.00003 -0.00022 1.92258 A12 1.92279 -0.00002 -0.00019 -0.00003 -0.00022 1.92257 A13 1.90905 0.00000 0.00005 0.00006 0.00011 1.90916 A14 1.90905 0.00000 0.00005 0.00006 0.00011 1.90916 A15 1.89124 0.00003 0.00044 0.00001 0.00045 1.89168 A16 1.90880 -0.00001 -0.00015 -0.00008 -0.00022 1.90857 A17 1.92276 -0.00002 -0.00020 -0.00002 -0.00021 1.92255 A18 1.92278 -0.00002 -0.00020 -0.00002 -0.00021 1.92256 A19 2.09438 0.00000 -0.00001 -0.00001 -0.00002 2.09436 A20 2.09438 0.00001 0.00000 0.00005 0.00004 2.09442 A21 2.09443 0.00000 0.00001 -0.00004 -0.00003 2.09440 D1 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D2 0.00012 0.00000 0.00000 0.00000 0.00001 0.00012 D3 -1.05361 0.00002 0.00021 0.00008 0.00029 -1.05332 D4 2.08801 0.00002 0.00022 0.00008 0.00030 2.08831 D5 1.05379 -0.00002 -0.00022 -0.00008 -0.00030 1.05349 D6 -2.08778 -0.00002 -0.00021 -0.00008 -0.00029 -2.08807 D7 -0.00022 0.00000 0.00000 0.00000 0.00001 -0.00021 D8 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D9 2.08767 0.00002 0.00021 0.00008 0.00030 2.08797 D10 -1.05395 0.00002 0.00021 0.00008 0.00029 -1.05366 D11 -2.08810 -0.00002 -0.00021 -0.00007 -0.00029 -2.08838 D12 1.05347 -0.00002 -0.00021 -0.00008 -0.00029 1.05318 D13 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D14 0.00017 0.00000 0.00000 0.00000 0.00001 0.00018 D15 -1.05356 0.00002 0.00022 0.00006 0.00027 -1.05328 D16 2.08806 0.00002 0.00022 0.00006 0.00028 2.08835 D17 1.05383 -0.00002 -0.00022 -0.00006 -0.00028 1.05355 D18 -2.08773 -0.00002 -0.00022 -0.00006 -0.00027 -2.08800 Item Value Threshold Converged? Maximum Force 0.000036 0.000015 NO RMS Force 0.000014 0.000010 NO Maximum Displacement 0.000695 0.000060 NO RMS Displacement 0.000223 0.000040 NO Predicted change in Energy=-6.916665D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136365 1.814730 0.000005 2 1 0 0.871857 2.236180 -0.000096 3 1 0 -0.671423 2.152658 -0.892815 4 1 0 -0.671245 2.152660 0.892932 5 6 0 -1.503429 -1.025441 -0.000010 6 1 0 -2.372469 -0.362946 0.000226 7 1 0 -1.528755 -1.657533 -0.892997 8 1 0 -1.528514 -1.657853 0.892756 9 6 0 1.639803 -0.789304 0.000007 10 1 0 1.500612 -1.873167 -0.000156 11 1 0 2.199999 -0.494863 -0.892794 12 1 0 2.199867 -0.495115 0.892975 13 15 0 0.000021 -0.000009 -0.000018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092763 0.000000 3 H 1.094354 1.784835 0.000000 4 H 1.094354 1.784835 1.785747 0.000000 5 C 3.152053 4.034867 3.404357 3.404439 0.000000 6 H 3.121288 4.157055 3.165335 3.165338 1.092762 7 H 3.846143 4.660602 3.905454 4.294466 1.094353 8 H 3.846287 4.660736 4.294515 3.905755 1.094352 9 C 3.152105 3.121424 3.846301 3.846220 3.152089 10 H 4.034883 4.157170 4.660670 4.660671 3.121363 11 H 3.404395 3.165354 3.905692 4.294442 3.846291 12 H 3.404520 3.165621 4.294654 3.905636 3.846176 13 P 1.819857 2.400133 2.425262 2.425271 1.819855 6 7 8 9 10 6 H 0.000000 7 H 1.784841 0.000000 8 H 1.784840 1.785753 0.000000 9 C 4.034861 3.404561 3.404351 0.000000 10 H 4.157105 3.165554 3.165321 1.092764 0.000000 11 H 4.660724 3.905817 4.294478 1.094353 1.784843 12 H 4.660550 4.294594 3.905481 1.094354 1.784844 13 P 2.400090 2.425274 2.425265 1.819854 2.400103 11 12 13 11 H 0.000000 12 H 1.785769 0.000000 13 P 2.425249 2.425261 0.000000 Stoichiometry C3H9P(1+,2) Framework group C1[X(C3H9P)] Deg. of freedom 33 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 -1.222995 1.347644 0.000011 2 1 0 -0.686752 2.299786 -0.000090 3 1 0 -1.852756 1.285328 -0.892810 4 1 0 -1.852617 1.285440 0.892937 5 6 0 -0.555629 -1.732950 -0.000005 6 1 0 -1.648329 -1.744528 0.000231 7 1 0 -0.187091 -2.247112 -0.892992 8 1 0 -0.186704 -2.247216 0.892761 9 6 0 1.778614 0.385298 0.000013 10 1 0 2.335016 -0.555207 -0.000151 11 1 0 2.039519 0.961877 -0.892789 12 1 0 2.039570 0.961598 0.892980 13 15 0 0.000014 0.000005 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7095414 5.7093459 3.0191523 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 174.5727580066 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 109 RedAO= T EigKep= 1.13D-02 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.926257 0.000000 0.000000 -0.376893 Ang= -44.28 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Keep R1 and R2 ints in memory in canonical form, NReq=36935814. 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(UB3LYP) = -460.820359202 A.U. after 7 cycles NFock= 7 Conv=0.74D-09 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008183 0.000016861 0.000000673 2 1 0.000000391 -0.000003400 -0.000000040 3 1 -0.000005688 -0.000000199 0.000001707 4 1 -0.000005646 -0.000000130 -0.000001687 5 6 -0.000014869 0.000000804 0.000000653 6 1 0.000001857 0.000002723 -0.000000054 7 1 0.000001846 -0.000006073 0.000001942 8 1 0.000001756 -0.000006052 -0.000001905 9 6 0.000004772 -0.000012906 0.000000643 10 1 -0.000005549 0.000001618 -0.000000032 11 1 0.000005432 0.000005256 0.000003896 12 1 0.000005474 0.000005191 -0.000003876 13 15 0.000002042 -0.000003693 -0.000001921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016861 RMS 0.000005413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013299 RMS 0.000004012 Search for a local minimum. Step number 8 out of a maximum of 61 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 3 4 5 6 7 8 DE= -7.98D-07 DEPred=-6.92D-08 R= 1.15D+01 Trust test= 1.15D+01 RLast= 1.47D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 0 1 0 Eigenvalues --- 0.05545 0.05794 0.05794 0.05794 0.05818 Eigenvalues --- 0.10247 0.10251 0.10386 0.10386 0.10386 Eigenvalues --- 0.10879 0.15924 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.16670 0.24996 Eigenvalues --- 0.25055 0.28990 0.33896 0.33897 0.33897 Eigenvalues --- 0.33897 0.33898 0.34044 0.34846 0.34932 Eigenvalues --- 0.34942 0.95939 0.95945 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.33772 -0.56687 0.23025 -0.00109 Iteration 1 RMS(Cart)= 0.00003228 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06502 0.00000 0.00001 -0.00001 -0.00001 2.06502 R2 2.06803 0.00000 -0.00001 0.00001 0.00000 2.06803 R3 2.06803 0.00000 -0.00001 0.00001 0.00000 2.06803 R4 3.43903 0.00001 0.00005 0.00001 0.00006 3.43909 R5 2.06502 0.00000 0.00000 0.00000 0.00000 2.06502 R6 2.06803 0.00000 -0.00001 0.00002 0.00001 2.06803 R7 2.06803 0.00000 -0.00001 0.00002 0.00001 2.06803 R8 3.43903 0.00001 0.00005 0.00001 0.00006 3.43909 R9 2.06502 0.00000 0.00001 -0.00001 -0.00001 2.06502 R10 2.06803 0.00000 -0.00001 0.00001 0.00000 2.06803 R11 2.06803 0.00000 -0.00001 0.00001 0.00000 2.06803 R12 3.43903 0.00001 0.00005 0.00001 0.00005 3.43908 A1 1.90915 0.00000 0.00002 0.00003 0.00005 1.90920 A2 1.90915 0.00000 0.00002 0.00003 0.00005 1.90920 A3 1.89172 0.00000 0.00000 -0.00001 -0.00002 1.89170 A4 1.90854 0.00000 -0.00003 -0.00001 -0.00003 1.90850 A5 1.92256 0.00000 -0.00001 -0.00002 -0.00002 1.92254 A6 1.92257 0.00000 -0.00001 -0.00002 -0.00002 1.92255 A7 1.90916 0.00000 0.00003 0.00001 0.00004 1.90920 A8 1.90916 0.00000 0.00003 0.00001 0.00004 1.90920 A9 1.89167 0.00000 -0.00001 -0.00001 -0.00002 1.89164 A10 1.90855 -0.00001 -0.00001 -0.00003 -0.00005 1.90850 A11 1.92258 0.00000 -0.00002 0.00001 -0.00001 1.92257 A12 1.92257 0.00000 -0.00002 0.00001 -0.00001 1.92256 A13 1.90916 0.00000 0.00003 0.00003 0.00006 1.90922 A14 1.90916 0.00000 0.00003 0.00003 0.00006 1.90922 A15 1.89168 -0.00001 -0.00002 -0.00004 -0.00005 1.89163 A16 1.90857 -0.00001 -0.00001 -0.00006 -0.00007 1.90850 A17 1.92255 0.00000 -0.00001 0.00002 0.00001 1.92255 A18 1.92256 0.00000 -0.00001 0.00002 0.00001 1.92257 A19 2.09436 0.00000 0.00000 0.00000 0.00000 2.09436 A20 2.09442 0.00000 0.00002 -0.00001 0.00000 2.09442 A21 2.09440 0.00000 -0.00001 0.00002 0.00000 2.09441 D1 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14151 D2 0.00012 0.00000 0.00000 0.00000 0.00001 0.00013 D3 -1.05332 0.00000 0.00002 0.00001 0.00003 -1.05329 D4 2.08831 0.00000 0.00002 0.00002 0.00004 2.08835 D5 1.05349 0.00000 -0.00002 -0.00002 -0.00004 1.05345 D6 -2.08807 0.00000 -0.00002 -0.00001 -0.00003 -2.08810 D7 -0.00021 0.00000 0.00000 0.00000 0.00001 -0.00020 D8 3.14135 0.00000 0.00000 0.00000 0.00000 3.14134 D9 2.08797 0.00000 0.00002 0.00002 0.00004 2.08801 D10 -1.05366 0.00000 0.00002 0.00001 0.00003 -1.05363 D11 -2.08838 0.00000 -0.00002 -0.00001 -0.00003 -2.08841 D12 1.05318 0.00000 -0.00002 -0.00002 -0.00004 1.05314 D13 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14146 D14 0.00018 0.00000 0.00000 0.00000 0.00001 0.00018 D15 -1.05328 0.00000 0.00001 0.00002 0.00003 -1.05325 D16 2.08835 0.00000 0.00002 0.00003 0.00004 2.08839 D17 1.05355 0.00000 -0.00001 -0.00003 -0.00004 1.05351 D18 -2.08800 0.00000 -0.00001 -0.00002 -0.00003 -2.08804 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000095 0.000060 NO RMS Displacement 0.000032 0.000040 YES Predicted change in Energy=-2.113635D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136357 1.814763 0.000005 2 1 0 0.871871 2.236190 -0.000096 3 1 0 -0.671450 2.152667 -0.892805 4 1 0 -0.671270 2.152666 0.892925 5 6 0 -1.503459 -1.025445 -0.000010 6 1 0 -2.372477 -0.362923 0.000225 7 1 0 -1.528767 -1.657563 -0.892984 8 1 0 -1.528524 -1.657880 0.892745 9 6 0 1.639829 -0.789324 0.000007 10 1 0 1.500576 -1.873177 -0.000156 11 1 0 2.200049 -0.494859 -0.892772 12 1 0 2.199914 -0.495110 0.892955 13 15 0 0.000025 -0.000008 -0.000023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092760 0.000000 3 H 1.094356 1.784866 0.000000 4 H 1.094356 1.784866 1.785730 0.000000 5 C 3.152103 4.034905 3.404368 3.404447 0.000000 6 H 3.121306 4.157065 3.165311 3.165313 1.092761 7 H 3.846204 4.660647 3.905489 4.294487 1.094356 8 H 3.846344 4.660777 4.294535 3.905783 1.094355 9 C 3.152159 3.121457 3.846353 3.846269 3.152144 10 H 4.034904 4.157182 4.660680 4.660678 3.121358 11 H 3.404438 3.165368 3.905752 4.294481 3.846364 12 H 3.404560 3.165634 4.294693 3.905689 3.846247 13 P 1.819889 2.400145 2.425273 2.425283 1.819887 6 7 8 9 10 6 H 0.000000 7 H 1.784870 0.000000 8 H 1.784869 1.785728 0.000000 9 C 4.034900 3.404596 3.404384 0.000000 10 H 4.157091 3.165525 3.165292 1.092761 0.000000 11 H 4.660777 3.905887 4.294525 1.094354 1.784877 12 H 4.660600 4.294640 3.905545 1.094355 1.784878 13 P 2.400099 2.425299 2.425291 1.819883 2.400086 11 12 13 11 H 0.000000 12 H 1.785728 0.000000 13 P 2.425280 2.425293 0.000000 Stoichiometry C3H9P(1+,2) Framework group C1[X(C3H9P)] Deg. of freedom 33 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 -1.127754 1.428336 0.000012 2 1 0 -0.527489 2.341466 -0.000089 3 1 0 -1.760321 1.409296 -0.892798 4 1 0 -1.760172 1.409396 0.892932 5 6 0 -0.673133 -1.690810 -0.000003 6 1 0 -1.764055 -1.627425 0.000232 7 1 0 -0.340677 -2.229036 -0.892977 8 1 0 -0.340299 -2.229162 0.892752 9 6 0 1.800874 0.262470 0.000014 10 1 0 2.291440 -0.713989 -0.000149 11 1 0 2.100694 0.819842 -0.892765 12 1 0 2.100722 0.819558 0.892962 13 15 0 0.000016 0.000005 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7094030 5.7091913 3.0190650 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 174.5707346922 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 109 RedAO= T EigKep= 1.13D-02 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999412 0.000000 0.000000 0.034295 Ang= 3.93 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Keep R1 and R2 ints in memory in canonical form, NReq=36935814. 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(UB3LYP) = -460.820358223 A.U. after 6 cycles NFock= 6 Conv=0.87D-09 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000548 0.000000142 0.000000836 2 1 0.000001452 -0.000003600 -0.000000050 3 1 -0.000001030 0.000001964 0.000001205 4 1 -0.000000975 0.000002045 -0.000001180 5 6 -0.000003021 0.000000943 0.000000815 6 1 0.000000287 -0.000001180 -0.000000064 7 1 -0.000000707 -0.000001430 0.000001647 8 1 -0.000000819 -0.000001405 -0.000001602 9 6 -0.000003161 -0.000002865 0.000000809 10 1 0.000001796 0.000000849 -0.000000050 11 1 0.000001425 -0.000000547 0.000000310 12 1 0.000001475 -0.000000631 -0.000000288 13 15 0.000002729 0.000005716 -0.000002386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005716 RMS 0.000001793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006118 RMS 0.000001828 Search for a local minimum. Step number 9 out of a maximum of 61 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 3 4 5 6 7 8 9 DE= 9.78D-07 DEPred=-2.11D-09 R=-4.63D+02 Trust test=-4.63D+02 RLast= 2.33D-04 DXMaxT set to 4.24D-01 ITU= -1 0 0 1 1 1 0 1 0 Eigenvalues --- 0.05026 0.05794 0.05794 0.05794 0.05918 Eigenvalues --- 0.09954 0.10258 0.10385 0.10386 0.10386 Eigenvalues --- 0.10961 0.12320 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16038 0.18541 0.25052 Eigenvalues --- 0.25645 0.26895 0.33838 0.33897 0.33897 Eigenvalues --- 0.33897 0.33897 0.33983 0.34863 0.34933 Eigenvalues --- 0.35005 0.95840 0.96327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.02625 0.08964 -0.20494 0.08871 0.00034 Iteration 1 RMS(Cart)= 0.00002355 RMS(Int)= 0.00000002 Iteration 2 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 2.06502 0.00000 0.00000 -0.00001 0.00000 2.06502 R2 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 R3 2.06803 0.00000 0.00000 0.00000 0.00000 2.06804 R4 3.43909 0.00000 0.00001 0.00000 0.00002 3.43911 R5 2.06502 0.00000 0.00000 -0.00001 0.00000 2.06502 R6 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 R7 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 R8 3.43909 0.00001 0.00001 0.00001 0.00002 3.43911 R9 2.06502 0.00000 0.00000 -0.00001 0.00000 2.06501 R10 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 R11 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 R12 3.43908 0.00000 0.00001 0.00000 0.00002 3.43910 A1 1.90920 0.00000 0.00000 0.00002 0.00002 1.90922 A2 1.90920 0.00000 0.00000 0.00002 0.00002 1.90921 A3 1.89170 -0.00001 0.00000 -0.00004 -0.00004 1.89166 A4 1.90850 0.00000 -0.00002 0.00000 -0.00002 1.90848 A5 1.92254 0.00000 0.00001 0.00001 0.00002 1.92255 A6 1.92255 0.00000 0.00001 0.00001 0.00002 1.92257 A7 1.90920 0.00000 0.00000 0.00000 0.00001 1.90921 A8 1.90920 0.00000 0.00000 0.00000 0.00001 1.90921 A9 1.89164 0.00000 0.00000 0.00001 0.00001 1.89165 A10 1.90850 0.00000 -0.00002 -0.00002 -0.00003 1.90847 A11 1.92257 0.00000 0.00001 0.00000 0.00001 1.92258 A12 1.92256 0.00000 0.00001 0.00000 0.00001 1.92257 A13 1.90922 0.00000 0.00000 0.00000 0.00000 1.90922 A14 1.90922 0.00000 0.00000 0.00000 0.00000 1.90922 A15 1.89163 0.00000 -0.00001 0.00001 0.00001 1.89164 A16 1.90850 0.00000 -0.00002 -0.00001 -0.00003 1.90848 A17 1.92255 0.00000 0.00001 0.00000 0.00001 1.92256 A18 1.92257 0.00000 0.00001 0.00000 0.00001 1.92258 A19 2.09436 0.00000 0.00000 0.00002 0.00001 2.09437 A20 2.09442 0.00000 0.00001 -0.00001 -0.00001 2.09442 A21 2.09441 0.00000 0.00000 0.00000 -0.00001 2.09440 D1 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D2 0.00013 0.00000 0.00000 0.00001 0.00001 0.00014 D3 -1.05329 0.00000 0.00001 -0.00001 0.00000 -1.05329 D4 2.08835 0.00000 0.00001 0.00000 0.00001 2.08836 D5 1.05345 0.00000 -0.00001 0.00000 -0.00001 1.05344 D6 -2.08810 0.00000 -0.00001 0.00001 0.00000 -2.08810 D7 -0.00020 0.00000 0.00000 0.00001 0.00001 -0.00020 D8 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D9 2.08801 0.00000 0.00001 0.00002 0.00002 2.08803 D10 -1.05363 0.00000 0.00001 0.00001 0.00001 -1.05362 D11 -2.08841 0.00000 0.00000 0.00000 -0.00001 -2.08842 D12 1.05314 0.00000 -0.00001 -0.00001 -0.00002 1.05312 D13 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D14 0.00018 0.00000 0.00000 0.00001 0.00001 0.00019 D15 -1.05325 0.00000 0.00000 0.00000 0.00001 -1.05324 D16 2.08839 0.00000 0.00000 0.00001 0.00002 2.08841 D17 1.05351 0.00000 0.00000 -0.00001 -0.00002 1.05349 D18 -2.08804 0.00000 0.00000 0.00000 -0.00001 -2.08804 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000075 0.000060 NO RMS Displacement 0.000024 0.000040 YES Predicted change in Energy=-5.523998D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136354 1.814780 0.000005 2 1 0 0.871894 2.236156 -0.000096 3 1 0 -0.671449 2.152707 -0.892797 4 1 0 -0.671267 2.152701 0.892919 5 6 0 -1.503470 -1.025455 -0.000011 6 1 0 -2.372495 -0.362945 0.000225 7 1 0 -1.528773 -1.657589 -0.892973 8 1 0 -1.528528 -1.657901 0.892736 9 6 0 1.639826 -0.789323 0.000007 10 1 0 1.500578 -1.873173 -0.000156 11 1 0 2.200061 -0.494854 -0.892764 12 1 0 2.199922 -0.495105 0.892949 13 15 0 0.000016 0.000000 -0.000029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092759 0.000000 3 H 1.094357 1.784877 0.000000 4 H 1.094357 1.784877 1.785716 0.000000 5 C 3.152132 4.034904 3.404414 3.404491 0.000000 6 H 3.121348 4.157089 3.165367 3.165368 1.092759 7 H 3.846243 4.660652 3.905555 4.294536 1.094356 8 H 3.846379 4.660778 4.294584 3.905840 1.094356 9 C 3.152169 3.121416 3.846378 3.846290 3.152153 10 H 4.034916 4.157141 4.660710 4.660704 3.121367 11 H 3.404451 3.165327 3.905784 4.294501 3.846386 12 H 3.404571 3.165591 4.294713 3.905714 3.846265 13 P 1.819897 2.400117 2.425293 2.425304 1.819897 6 7 8 9 10 6 H 0.000000 7 H 1.784873 0.000000 8 H 1.784872 1.785709 0.000000 9 C 4.034912 3.404603 3.404388 0.000000 10 H 4.157100 3.165528 3.165293 1.092759 0.000000 11 H 4.660804 3.905913 4.294539 1.094356 1.784877 12 H 4.660624 4.294654 3.905564 1.094357 1.784878 13 P 2.400112 2.425314 2.425307 1.819892 2.400096 11 12 13 11 H 0.000000 12 H 1.785712 0.000000 13 P 2.425295 2.425309 0.000000 Stoichiometry C3H9P(1+,2) Framework group C1[X(C3H9P)] Deg. of freedom 33 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 -1.203543 1.365102 0.000014 2 1 0 -0.653623 2.309407 -0.000087 3 1 0 -1.834162 1.311810 -0.892788 4 1 0 -1.834014 1.311915 0.892928 5 6 0 -0.580464 -1.724835 -0.000002 6 1 0 -1.673215 -1.720707 0.000234 7 1 0 -0.219301 -2.244253 -0.892964 8 1 0 -0.218916 -2.244354 0.892745 9 6 0 1.783996 0.359727 0.000016 10 1 0 2.326788 -0.588692 -0.000147 11 1 0 2.053165 0.932548 -0.892754 12 1 0 2.053205 0.932264 0.892958 13 15 0 0.000009 0.000007 -0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7093119 5.7091795 3.0190331 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 174.5700264984 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 109 RedAO= T EigKep= 1.13D-02 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999632 0.000000 0.000000 -0.027120 Ang= -3.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Keep R1 and R2 ints in memory in canonical form, NReq=36935814. 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(UB3LYP) = -460.820358875 A.U. after 6 cycles NFock= 6 Conv=0.99D-09 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000906 -0.000000627 0.000001017 2 1 -0.000001312 0.000004363 -0.000000064 3 1 0.000001090 -0.000000694 0.000000163 4 1 0.000001158 -0.000000588 -0.000000130 5 6 0.000002079 -0.000001612 0.000001001 6 1 -0.000000408 -0.000000045 -0.000000076 7 1 0.000000578 0.000000703 -0.000000279 8 1 0.000000436 0.000000732 0.000000325 9 6 -0.000001185 0.000002834 0.000000986 10 1 0.000000401 -0.000000850 -0.000000057 11 1 -0.000001453 0.000001007 0.000000033 12 1 -0.000001398 0.000000902 -0.000000002 13 15 0.000000920 -0.000006124 -0.000002919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006124 RMS 0.000001604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006073 RMS 0.000001478 Search for a local minimum. Step number 10 out of a maximum of 61 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 3 4 5 6 7 8 9 10 DE= -6.52D-07 DEPred=-5.52D-10 R= 1.18D+03 Trust test= 1.18D+03 RLast= 9.58D-05 DXMaxT set to 4.24D-01 ITU= 0 -1 0 0 1 1 1 0 1 0 Eigenvalues --- 0.04296 0.05794 0.05794 0.05794 0.05966 Eigenvalues --- 0.10141 0.10358 0.10385 0.10386 0.10386 Eigenvalues --- 0.10995 0.15071 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16026 0.16791 0.21232 0.24751 Eigenvalues --- 0.25710 0.27872 0.33891 0.33897 0.33897 Eigenvalues --- 0.33897 0.33974 0.34238 0.34924 0.34962 Eigenvalues --- 0.36269 0.95670 0.99552 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.58918 0.34999 0.11281 -0.08081 0.02883 Iteration 1 RMS(Cart)= 0.00000850 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 2.06502 0.00000 0.00000 0.00000 0.00000 2.06502 R2 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 R3 2.06804 0.00000 0.00000 0.00000 0.00000 2.06803 R4 3.43911 0.00000 -0.00001 0.00000 0.00000 3.43910 R5 2.06502 0.00000 0.00000 0.00000 0.00000 2.06502 R6 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 R7 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 R8 3.43911 0.00000 -0.00001 0.00000 -0.00001 3.43910 R9 2.06501 0.00000 0.00000 0.00000 0.00000 2.06502 R10 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 R11 2.06803 0.00000 0.00000 0.00000 0.00000 2.06803 R12 3.43910 0.00000 -0.00001 0.00000 -0.00001 3.43909 A1 1.90922 0.00000 -0.00001 0.00000 -0.00001 1.90920 A2 1.90921 0.00000 -0.00001 0.00000 -0.00001 1.90920 A3 1.89166 0.00001 0.00002 0.00000 0.00003 1.89169 A4 1.90848 0.00000 0.00000 0.00000 0.00000 1.90848 A5 1.92255 0.00000 -0.00001 0.00000 0.00000 1.92255 A6 1.92257 0.00000 -0.00001 0.00000 0.00000 1.92256 A7 1.90921 0.00000 0.00000 0.00000 0.00000 1.90921 A8 1.90921 0.00000 0.00000 0.00000 0.00000 1.90921 A9 1.89165 0.00000 0.00000 0.00000 0.00000 1.89165 A10 1.90847 0.00000 0.00001 0.00000 0.00001 1.90848 A11 1.92258 0.00000 0.00000 0.00000 0.00000 1.92258 A12 1.92257 0.00000 -0.00001 0.00000 0.00000 1.92257 A13 1.90922 0.00000 0.00000 0.00000 0.00000 1.90922 A14 1.90922 0.00000 0.00000 0.00000 0.00000 1.90922 A15 1.89164 0.00000 0.00000 0.00000 0.00001 1.89164 A16 1.90848 0.00000 0.00001 0.00000 0.00001 1.90848 A17 1.92256 0.00000 -0.00001 0.00000 -0.00001 1.92255 A18 1.92258 0.00000 -0.00001 0.00000 -0.00001 1.92257 A19 2.09437 0.00000 -0.00001 0.00000 0.00000 2.09437 A20 2.09442 0.00000 0.00000 -0.00001 0.00000 2.09441 A21 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D2 0.00014 0.00000 0.00000 0.00001 0.00000 0.00014 D3 -1.05329 0.00000 0.00000 -0.00001 0.00000 -1.05329 D4 2.08836 0.00000 0.00000 0.00000 0.00000 2.08837 D5 1.05344 0.00000 0.00000 0.00000 0.00000 1.05344 D6 -2.08810 0.00000 0.00000 0.00001 0.00000 -2.08809 D7 -0.00020 0.00000 0.00000 0.00001 0.00000 -0.00019 D8 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D9 2.08803 0.00000 -0.00001 0.00001 0.00000 2.08803 D10 -1.05362 0.00000 0.00000 0.00000 0.00000 -1.05362 D11 -2.08842 0.00000 0.00000 0.00001 0.00001 -2.08841 D12 1.05312 0.00000 0.00000 0.00000 0.00000 1.05312 D13 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D14 0.00019 0.00000 0.00000 0.00001 0.00000 0.00019 D15 -1.05324 0.00000 0.00000 0.00000 0.00000 -1.05324 D16 2.08841 0.00000 -0.00001 0.00001 0.00000 2.08841 D17 1.05349 0.00000 0.00000 -0.00001 0.00000 1.05349 D18 -2.08804 0.00000 0.00000 0.00000 0.00000 -2.08804 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000036 0.000060 YES RMS Displacement 0.000008 0.000040 YES Predicted change in Energy=-1.724721D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0928 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0944 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,13) 1.8199 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0928 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0944 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0944 -DE/DX = 0.0 ! ! R8 R(5,13) 1.8199 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0928 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0944 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0944 -DE/DX = 0.0 ! ! R12 R(9,13) 1.8199 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.39 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.39 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.3841 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.3479 -DE/DX = 0.0 ! ! A5 A(3,1,13) 110.1541 -DE/DX = 0.0 ! ! A6 A(4,1,13) 110.1549 -DE/DX = 0.0 ! ! A7 A(6,5,7) 109.3896 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.3896 -DE/DX = 0.0 ! ! A9 A(6,5,13) 108.3836 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.3474 -DE/DX = 0.0 ! ! A11 A(7,5,13) 110.1556 -DE/DX = 0.0 ! ! A12 A(8,5,13) 110.1551 -DE/DX = 0.0 ! ! A13 A(10,9,11) 109.3901 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.3901 -DE/DX = 0.0 ! ! A15 A(10,9,13) 108.3829 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.3476 -DE/DX = 0.0 ! ! A17 A(11,9,13) 110.1546 -DE/DX = 0.0 ! ! A18 A(12,9,13) 110.1556 -DE/DX = 0.0 ! ! A19 A(1,13,5) 119.9986 -DE/DX = 0.0 ! ! A20 A(1,13,9) 120.0012 -DE/DX = 0.0 ! ! A21 A(5,13,9) 120.0002 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) -179.9953 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) 0.0078 -DE/DX = 0.0 ! ! D3 D(3,1,13,5) -60.3488 -DE/DX = 0.0 ! ! D4 D(3,1,13,9) 119.6544 -DE/DX = 0.0 ! ! D5 D(4,1,13,5) 60.3577 -DE/DX = 0.0 ! ! D6 D(4,1,13,9) -119.6391 -DE/DX = 0.0 ! ! D7 D(6,5,13,1) -0.0113 -DE/DX = 0.0 ! ! D8 D(6,5,13,9) 179.9856 -DE/DX = 0.0 ! ! D9 D(7,5,13,1) 119.6354 -DE/DX = 0.0 ! ! D10 D(7,5,13,9) -60.3678 -DE/DX = 0.0 ! ! D11 D(8,5,13,1) -119.6576 -DE/DX = 0.0 ! ! D12 D(8,5,13,9) 60.3392 -DE/DX = 0.0 ! ! D13 D(10,9,13,1) -179.9925 -DE/DX = 0.0 ! ! D14 D(10,9,13,5) 0.0107 -DE/DX = 0.0 ! ! D15 D(11,9,13,1) -60.3463 -DE/DX = 0.0 ! ! D16 D(11,9,13,5) 119.6569 -DE/DX = 0.0 ! ! D17 D(12,9,13,1) 60.3607 -DE/DX = 0.0 ! ! D18 D(12,9,13,5) -119.6361 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136354 1.814780 0.000005 2 1 0 0.871894 2.236156 -0.000096 3 1 0 -0.671449 2.152707 -0.892797 4 1 0 -0.671267 2.152701 0.892919 5 6 0 -1.503470 -1.025455 -0.000011 6 1 0 -2.372495 -0.362945 0.000225 7 1 0 -1.528773 -1.657589 -0.892973 8 1 0 -1.528528 -1.657901 0.892736 9 6 0 1.639826 -0.789323 0.000007 10 1 0 1.500578 -1.873173 -0.000156 11 1 0 2.200061 -0.494854 -0.892764 12 1 0 2.199922 -0.495105 0.892949 13 15 0 0.000016 0.000000 -0.000029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092759 0.000000 3 H 1.094357 1.784877 0.000000 4 H 1.094357 1.784877 1.785716 0.000000 5 C 3.152132 4.034904 3.404414 3.404491 0.000000 6 H 3.121348 4.157089 3.165367 3.165368 1.092759 7 H 3.846243 4.660652 3.905555 4.294536 1.094356 8 H 3.846379 4.660778 4.294584 3.905840 1.094356 9 C 3.152169 3.121416 3.846378 3.846290 3.152153 10 H 4.034916 4.157141 4.660710 4.660704 3.121367 11 H 3.404451 3.165327 3.905784 4.294501 3.846386 12 H 3.404571 3.165591 4.294713 3.905714 3.846265 13 P 1.819897 2.400117 2.425293 2.425304 1.819897 6 7 8 9 10 6 H 0.000000 7 H 1.784873 0.000000 8 H 1.784872 1.785709 0.000000 9 C 4.034912 3.404603 3.404388 0.000000 10 H 4.157100 3.165528 3.165293 1.092759 0.000000 11 H 4.660804 3.905913 4.294539 1.094356 1.784877 12 H 4.660624 4.294654 3.905564 1.094357 1.784878 13 P 2.400112 2.425314 2.425307 1.819892 2.400096 11 12 13 11 H 0.000000 12 H 1.785712 0.000000 13 P 2.425295 2.425309 0.000000 Stoichiometry C3H9P(1+,2) Framework group C1[X(C3H9P)] Deg. of freedom 33 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 -1.203543 1.365102 0.000014 2 1 0 -0.653623 2.309407 -0.000087 3 1 0 -1.834162 1.311810 -0.892788 4 1 0 -1.834014 1.311915 0.892928 5 6 0 -0.580464 -1.724835 -0.000002 6 1 0 -1.673215 -1.720707 0.000234 7 1 0 -0.219301 -2.244253 -0.892964 8 1 0 -0.218916 -2.244354 0.892745 9 6 0 1.783996 0.359727 0.000016 10 1 0 2.326788 -0.588692 -0.000147 11 1 0 2.053165 0.932548 -0.892754 12 1 0 2.053205 0.932264 0.892958 13 15 0 0.000009 0.000007 -0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7093119 5.7091795 3.0190331 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (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) Beta Orbitals: Occupied (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) The electronic state is 2-A. Alpha occ. eigenvalues -- -77.34537 -10.40058 -10.40058 -10.40057 -6.81527 Alpha occ. eigenvalues -- -4.98231 -4.97503 -4.97503 -0.98812 -0.90954 Alpha occ. eigenvalues -- -0.90954 -0.75419 -0.64308 -0.63728 -0.63728 Alpha occ. eigenvalues -- -0.61082 -0.61082 -0.59776 -0.56738 -0.56738 Alpha occ. eigenvalues -- -0.42283 Alpha virt. eigenvalues -- -0.19913 -0.11882 -0.11881 -0.08508 -0.03899 Alpha virt. eigenvalues -- -0.03898 -0.03890 -0.03889 -0.02083 -0.00932 Alpha virt. eigenvalues -- 0.03161 0.03161 0.12055 0.14321 0.17334 Alpha virt. eigenvalues -- 0.17334 0.27360 0.27360 0.37861 0.41959 Alpha virt. eigenvalues -- 0.41960 0.46986 0.46987 0.48239 0.48978 Alpha virt. eigenvalues -- 0.55751 0.55751 0.57400 0.66205 0.66205 Alpha virt. eigenvalues -- 0.67217 0.67217 0.67419 0.68679 0.69534 Alpha virt. eigenvalues -- 0.69535 0.74974 0.78609 0.78609 1.03496 Alpha virt. eigenvalues -- 1.03497 1.04141 1.21148 1.26630 1.26630 Alpha virt. eigenvalues -- 1.27920 1.44848 1.44849 1.79064 1.83657 Alpha virt. eigenvalues -- 1.83678 1.83678 1.85711 1.85712 1.86802 Alpha virt. eigenvalues -- 1.86803 1.87822 1.91330 1.91964 1.91965 Alpha virt. eigenvalues -- 2.10147 2.13084 2.14486 2.14487 2.17533 Alpha virt. eigenvalues -- 2.17534 2.40926 2.43989 2.43990 2.60703 Alpha virt. eigenvalues -- 2.60703 2.61780 2.62466 2.63897 2.63897 Alpha virt. eigenvalues -- 2.94781 2.98415 2.98415 3.20356 3.20356 Alpha virt. eigenvalues -- 3.21294 3.21391 3.21391 3.21625 3.30783 Alpha virt. eigenvalues -- 4.15575 4.24392 4.24392 Beta occ. eigenvalues -- -77.34060 -10.40093 -10.40093 -10.40092 -6.81019 Beta occ. eigenvalues -- -4.97188 -4.97188 -4.96699 -0.97585 -0.90780 Beta occ. eigenvalues -- -0.90780 -0.73514 -0.63475 -0.63475 -0.62754 Beta occ. eigenvalues -- -0.60435 -0.60435 -0.59679 -0.56480 -0.56480 Beta virt. eigenvalues -- -0.30664 -0.17002 -0.11257 -0.11257 -0.08213 Beta virt. eigenvalues -- -0.03847 -0.03846 -0.03382 -0.03382 -0.01970 Beta virt. eigenvalues -- -0.00623 0.03418 0.03418 0.13651 0.17500 Beta virt. eigenvalues -- 0.17783 0.17783 0.29368 0.29368 0.38176 Beta virt. eigenvalues -- 0.42155 0.42156 0.47167 0.47167 0.48537 Beta virt. eigenvalues -- 0.49329 0.57942 0.57942 0.60386 0.66503 Beta virt. eigenvalues -- 0.66503 0.68020 0.68020 0.68068 0.69148 Beta virt. eigenvalues -- 0.69765 0.69765 0.76151 0.79023 0.79024 Beta virt. eigenvalues -- 1.03567 1.03567 1.04883 1.21149 1.27153 Beta virt. eigenvalues -- 1.27153 1.28278 1.44961 1.44962 1.79272 Beta virt. eigenvalues -- 1.84062 1.84062 1.84083 1.86094 1.86095 Beta virt. eigenvalues -- 1.87003 1.87003 1.88168 1.91504 1.92096 Beta virt. eigenvalues -- 1.92096 2.10326 2.13506 2.14915 2.14915 Beta virt. eigenvalues -- 2.17730 2.17730 2.41170 2.44267 2.44268 Beta virt. eigenvalues -- 2.60892 2.60893 2.62110 2.62647 2.64203 Beta virt. eigenvalues -- 2.64203 2.95134 2.98781 2.98781 3.20782 Beta virt. eigenvalues -- 3.20782 3.21465 3.21465 3.21718 3.21775 Beta virt. eigenvalues -- 3.32237 4.15559 4.24353 4.24354 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.101265 0.377707 0.381796 0.381795 -0.024241 -0.001628 2 H 0.377707 0.468686 -0.015039 -0.015040 0.001134 0.000017 3 H 0.381796 -0.015039 0.471095 -0.020935 -0.000454 0.000072 4 H 0.381795 -0.015040 -0.020935 0.471098 -0.000454 0.000072 5 C -0.024241 0.001134 -0.000454 -0.000454 5.101269 0.377708 6 H -0.001628 0.000017 0.000072 0.000072 0.377708 0.468688 7 H 0.000741 -0.000017 0.000123 -0.000055 0.381797 -0.015041 8 H 0.000741 -0.000017 -0.000055 0.000122 0.381793 -0.015038 9 C -0.024239 -0.001628 0.000741 0.000741 -0.024240 0.001134 10 H 0.001134 0.000017 -0.000017 -0.000017 -0.001628 0.000017 11 H -0.000455 0.000072 0.000122 -0.000055 0.000742 -0.000017 12 H -0.000454 0.000072 -0.000055 0.000123 0.000741 -0.000017 13 P 0.324845 -0.023800 -0.034097 -0.034099 0.324845 -0.023801 7 8 9 10 11 12 1 C 0.000741 0.000741 -0.024239 0.001134 -0.000455 -0.000454 2 H -0.000017 -0.000017 -0.001628 0.000017 0.000072 0.000072 3 H 0.000123 -0.000055 0.000741 -0.000017 0.000122 -0.000055 4 H -0.000055 0.000122 0.000741 -0.000017 -0.000055 0.000123 5 C 0.381797 0.381793 -0.024240 -0.001628 0.000742 0.000741 6 H -0.015041 -0.015038 0.001134 0.000017 -0.000017 -0.000017 7 H 0.471096 -0.020935 -0.000454 0.000072 0.000122 -0.000055 8 H -0.020935 0.471097 -0.000455 0.000072 -0.000055 0.000123 9 C -0.000454 -0.000455 5.101267 0.377708 0.381795 0.381796 10 H 0.000072 0.000072 0.377708 0.468686 -0.015038 -0.015040 11 H 0.000122 -0.000055 0.381795 -0.015038 0.471094 -0.020935 12 H -0.000055 0.000123 0.381796 -0.015040 -0.020935 0.471097 13 P -0.034101 -0.034094 0.324841 -0.023801 -0.034096 -0.034100 13 1 C 0.324845 2 H -0.023800 3 H -0.034097 4 H -0.034099 5 C 0.324845 6 H -0.023801 7 H -0.034101 8 H -0.034094 9 C 0.324841 10 H -0.023801 11 H -0.034096 12 H -0.034100 13 P 13.668162 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.036729 0.001466 0.010814 0.010814 -0.000035 0.000115 2 H 0.001466 0.001369 -0.000084 -0.000086 0.000021 0.000001 3 H 0.010814 -0.000084 0.041897 -0.008904 0.000200 0.000004 4 H 0.010814 -0.000086 -0.008904 0.041908 0.000200 0.000005 5 C -0.000035 0.000021 0.000200 0.000200 -0.036729 0.001466 6 H 0.000115 0.000001 0.000004 0.000005 0.001466 0.001369 7 H 0.000076 0.000000 0.000184 -0.000072 0.010817 -0.000088 8 H 0.000076 0.000000 -0.000072 0.000184 0.010811 -0.000083 9 C -0.000035 0.000115 0.000076 0.000076 -0.000035 0.000021 10 H 0.000021 0.000001 0.000000 0.000000 0.000115 0.000001 11 H 0.000200 0.000005 0.000184 -0.000072 0.000076 0.000000 12 H 0.000200 0.000005 -0.000072 0.000184 0.000076 0.000000 13 P -0.037356 -0.002410 -0.018056 -0.018059 -0.037356 -0.002410 7 8 9 10 11 12 1 C 0.000076 0.000076 -0.000035 0.000021 0.000200 0.000200 2 H 0.000000 0.000000 0.000115 0.000001 0.000005 0.000005 3 H 0.000184 -0.000072 0.000076 0.000000 0.000184 -0.000072 4 H -0.000072 0.000184 0.000076 0.000000 -0.000072 0.000184 5 C 0.010817 0.010811 -0.000035 0.000115 0.000076 0.000076 6 H -0.000088 -0.000083 0.000021 0.000001 0.000000 0.000000 7 H 0.041911 -0.008904 0.000200 0.000005 0.000184 -0.000072 8 H -0.008904 0.041894 0.000200 0.000004 -0.000072 0.000184 9 C 0.000200 0.000200 -0.036729 0.001466 0.010813 0.010815 10 H 0.000005 0.000004 0.001466 0.001369 -0.000084 -0.000087 11 H 0.000184 -0.000072 0.010813 -0.000084 0.041894 -0.008904 12 H -0.000072 0.000184 0.010815 -0.000087 -0.008904 0.041912 13 P -0.018061 -0.018053 -0.037356 -0.002410 -0.018055 -0.018060 13 1 C -0.037356 2 H -0.002410 3 H -0.018056 4 H -0.018059 5 C -0.037356 6 H -0.002410 7 H -0.018061 8 H -0.018053 9 C -0.037356 10 H -0.002410 11 H -0.018055 12 H -0.018060 13 P 1.220503 Mulliken charges and spin densities: 1 2 1 C -0.519008 -0.050371 2 H 0.207836 0.000401 3 H 0.216704 0.026171 4 H 0.216704 0.026179 5 C -0.519010 -0.050371 6 H 0.207835 0.000401 7 H 0.216706 0.026181 8 H 0.216701 0.026169 9 C -0.519008 -0.050371 10 H 0.207836 0.000401 11 H 0.216703 0.026169 12 H 0.216705 0.026181 13 P 0.633296 0.992859 Sum of Mulliken charges = 1.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.122236 0.002380 5 C 0.122232 0.002380 9 C 0.122237 0.002381 13 P 0.633296 0.992859 Electronic spatial extent (au): = 455.4916 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.9992 YY= -21.9994 ZZ= -29.7793 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5934 YY= 2.5933 ZZ= -5.1867 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6845 YYY= -3.4989 ZZZ= 0.0003 XYY= -3.6843 XXY= 3.4989 XXZ= 0.0005 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0005 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -235.7398 YYYY= -235.7343 ZZZZ= -50.4408 XXXY= 0.0003 XXXZ= -0.0008 YYYX= 0.0001 YYYZ= -0.0019 ZZZX= 0.0009 ZZZY= 0.0017 XXYY= -78.5792 XXZZ= -47.4047 YYZZ= -47.4040 XXYZ= -0.0007 YYXZ= -0.0005 ZZXY= 0.0002 N-N= 1.745700264984D+02 E-N=-1.426730974552D+03 KE= 4.583251103127D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01163 -13.07738 -4.66633 -4.36214 2 H(1) 0.00005 0.20357 0.07264 0.06790 3 H(1) 0.01603 71.63664 25.56173 23.89541 4 H(1) 0.01603 71.65568 25.56853 23.90176 5 C(13) -0.01163 -13.07775 -4.66647 -4.36227 6 H(1) 0.00005 0.20352 0.07262 0.06789 7 H(1) 0.01603 71.66223 25.57087 23.90395 8 H(1) 0.01603 71.63044 25.55952 23.89334 9 C(13) -0.01163 -13.07746 -4.66636 -4.36217 10 H(1) 0.00005 0.20357 0.07264 0.06790 11 H(1) 0.01603 71.63243 25.56023 23.89401 12 H(1) 0.01603 71.66195 25.57076 23.90385 13 P(31) 0.23610 427.60032 152.57842 142.63211 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.015236 -0.020257 0.035493 2 Atom -0.005420 0.009749 -0.004329 3 Atom 0.005814 -0.002241 -0.003573 4 Atom 0.005810 -0.002240 -0.003570 5 Atom -0.015734 -0.019757 0.035492 6 Atom 0.002055 0.002274 -0.004329 7 Atom -0.006679 0.010249 -0.003569 8 Atom -0.006676 0.010249 -0.003573 9 Atom -0.022269 -0.013223 0.035492 10 Atom 0.009860 -0.005531 -0.004329 11 Atom 0.006223 -0.002650 -0.003573 12 Atom 0.006223 -0.002654 -0.003569 13 Atom -1.425427 -1.425425 2.850853 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003773 -0.000002 0.000004 2 Atom -0.004507 0.000000 0.000000 3 Atom -0.007448 0.006612 -0.001339 4 Atom -0.007448 -0.006613 0.001339 5 Atom -0.004061 -0.000001 -0.000003 6 Atom 0.008822 0.000000 -0.000001 7 Atom 0.000240 -0.002146 0.006398 8 Atom 0.000236 0.002147 -0.006395 9 Atom 0.000289 0.000004 0.000001 10 Atom -0.004316 0.000000 -0.000001 11 Atom 0.007212 -0.004465 -0.005056 12 Atom 0.007210 0.004467 0.005057 13 Atom 0.000000 -0.000017 -0.000036 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0223 -2.990 -1.067 -0.997 -0.4723 0.8815 -0.0001 1 C(13) Bbb -0.0132 -1.773 -0.633 -0.591 0.8815 0.4723 0.0000 Bcc 0.0355 4.763 1.699 1.589 0.0000 0.0001 1.0000 Baa -0.0067 -3.553 -1.268 -1.185 0.9643 0.2649 -0.0001 2 H(1) Bbb -0.0043 -2.310 -0.824 -0.770 0.0001 0.0000 1.0000 Bcc 0.0110 5.862 2.092 1.955 -0.2649 0.9643 0.0000 Baa -0.0085 -4.531 -1.617 -1.511 -0.5686 -0.5455 0.6157 3 H(1) Bbb -0.0043 -2.283 -0.815 -0.762 0.0700 0.7136 0.6970 Bcc 0.0128 6.814 2.432 2.273 0.8196 -0.4394 0.3676 Baa -0.0085 -4.531 -1.617 -1.511 0.5687 0.5456 0.6155 4 H(1) Bbb -0.0043 -2.283 -0.814 -0.761 0.0699 0.7136 -0.6971 Bcc 0.0128 6.814 2.431 2.273 0.8196 -0.4395 -0.3677 Baa -0.0223 -2.989 -1.067 -0.997 0.5273 0.8497 0.0001 5 C(13) Bbb -0.0132 -1.773 -0.633 -0.591 0.8497 -0.5273 0.0000 Bcc 0.0355 4.763 1.699 1.589 0.0000 -0.0001 1.0000 Baa -0.0067 -3.553 -1.268 -1.185 0.7115 -0.7027 -0.0004 6 H(1) Bbb -0.0043 -2.310 -0.824 -0.770 0.0004 -0.0003 1.0000 Bcc 0.0110 5.862 2.092 1.955 0.7027 0.7115 -0.0001 Baa -0.0085 -4.532 -1.617 -1.512 0.7570 -0.2197 0.6154 7 H(1) Bbb -0.0043 -2.283 -0.815 -0.762 -0.6528 -0.2963 0.6972 Bcc 0.0128 6.815 2.432 2.273 -0.0291 0.9295 0.3677 Baa -0.0085 -4.531 -1.617 -1.511 0.7566 -0.2197 -0.6159 8 H(1) Bbb -0.0043 -2.283 -0.815 -0.762 0.6532 0.2962 0.6969 Bcc 0.0128 6.814 2.431 2.273 -0.0293 0.9295 -0.3676 Baa -0.0223 -2.989 -1.067 -0.997 0.9995 -0.0319 -0.0001 9 C(13) Bbb -0.0132 -1.773 -0.633 -0.591 0.0319 0.9995 0.0000 Bcc 0.0355 4.763 1.699 1.589 0.0001 0.0000 1.0000 Baa -0.0067 -3.553 -1.268 -1.185 0.2528 0.9675 0.0002 10 H(1) Bbb -0.0043 -2.310 -0.824 -0.770 -0.0001 -0.0002 1.0000 Bcc 0.0110 5.862 2.092 1.955 0.9675 -0.2528 0.0000 Baa -0.0085 -4.531 -1.617 -1.511 -0.1881 0.7651 0.6158 11 H(1) Bbb -0.0043 -2.283 -0.815 -0.762 0.5830 -0.4175 0.6970 Bcc 0.0128 6.814 2.432 2.273 0.7904 0.4901 -0.3675 Baa -0.0085 -4.531 -1.617 -1.512 -0.1881 0.7654 -0.6154 12 H(1) Bbb -0.0043 -2.283 -0.814 -0.761 -0.5830 0.4172 0.6971 Bcc 0.0128 6.814 2.431 2.273 0.7904 0.4900 0.3677 Baa -1.4254 -308.154 -109.957 -102.789 0.9765 0.2153 0.0000 13 P(31) Bbb -1.4254 -308.154 -109.957 -102.789 -0.2153 0.9765 0.0000 Bcc 2.8509 616.308 219.914 205.578 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-290|FOpt|UB3LYP|6-31G(d,p)|C3H9P1(1+,2)|JLS 12|12-Dec-2014|0||# opt=tight ub3lyp/6-31g(d,p) geom=connectivity inte gral=grid=ultrafine scf=conver=9||[P(CH3)4]+ OPT||1,2|C,-0.1363543931, 1.8147799625,0.0000050013|H,0.8718941451,2.2361555184,-0.0000959703|H, -0.6714488254,2.1527066493,-0.8927972379|H,-0.6712671951,2.1527011995, 0.8929188857|C,-1.5034698087,-1.0254545026,-0.0000106745|H,-2.37249488 48,-0.3629452802,0.0002248308|H,-1.5287734664,-1.6575890147,-0.8929728 082|H,-1.5285280611,-1.6579014099,0.8927362291|C,1.6398258394,-0.78932 27378,0.0000069096|H,1.500577914,-1.8731730223,-0.0001564926|H,2.20006 11929,-0.4948543106,-0.8927635192|H,2.1999216695,-0.495104881,0.892948 5771|P,0.0000158738,-0.0000001705,-0.0000287308||Version=EM64W-G09RevD .01|State=2-A|HF=-460.8203589|S2=0.75485|S2-1=0.|S2A=0.750012|RMSD=9.9 47e-010|RMSF=1.604e-006|Dipole=0.0000092,-0.0000013,0.0000193|Quadrupo le=1.9281273,1.9280487,-3.856176,-0.0000607,0.0000429,0.0000204|PG=C01 [X(C3H9P1)]||@ ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 0 hours 5 minutes 19.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 12 18:23:25 2014.