Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4356. 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]+_ OPT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine 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=-5/1,2,3; 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=-5/1,2,3; 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; -------------- [N(CH3)4]+ OPT -------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 2 N -0.71651 0.04673 0. C -0.2265 0.73969 -1.20025 H -0.58461 0.23631 -2.0739 H -0.58172 1.749 -1.19937 H 0.8435 0.73815 -1.20113 C -0.22431 0.73813 1.20025 H -0.57933 1.74752 1.2012 H -0.58102 0.23376 2.0739 H 0.84569 0.73639 1.19929 C -0.22872 -1.33998 -0.00134 H -0.5838 -1.84382 0.87328 H -0.58859 -1.84381 -0.87401 H 0.84127 -1.34169 -0.00428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,6) 1.47 estimate D2E/DX2 ! ! R3 R(1,10) 1.47 estimate D2E/DX2 ! ! R4 R(2,3) 1.07 estimate D2E/DX2 ! ! R5 R(2,4) 1.07 estimate D2E/DX2 ! ! R6 R(2,5) 1.07 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.07 estimate D2E/DX2 ! ! R10 R(10,11) 1.07 estimate D2E/DX2 ! ! R11 R(10,12) 1.07 estimate D2E/DX2 ! ! R12 R(10,13) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A5 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A6 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A7 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A8 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A9 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A17 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A18 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A19 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A20 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A21 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 179.9889 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0111 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 59.9889 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 59.9889 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 179.9889 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -60.0111 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 59.9974 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 179.9974 estimate D2E/DX2 ! ! D9 D(2,1,6,9) -60.0026 estimate D2E/DX2 ! ! D10 D(10,1,6,7) 179.9974 estimate D2E/DX2 ! ! D11 D(10,1,6,8) -60.0026 estimate D2E/DX2 ! ! D12 D(10,1,6,9) 59.9974 estimate D2E/DX2 ! ! D13 D(2,1,10,11) 179.8889 estimate D2E/DX2 ! ! D14 D(2,1,10,12) -60.1111 estimate D2E/DX2 ! ! D15 D(2,1,10,13) 59.8889 estimate D2E/DX2 ! ! D16 D(6,1,10,11) 59.8889 estimate D2E/DX2 ! ! D17 D(6,1,10,12) 179.8889 estimate D2E/DX2 ! ! D18 D(6,1,10,13) -60.1111 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 7 0 -0.716511 0.046729 0.000000 2 6 0 -0.226502 0.739687 -1.200250 3 1 0 -0.584612 0.236306 -2.073900 4 1 0 -0.581719 1.749004 -1.199370 5 1 0 0.843496 0.738150 -1.201131 6 6 0 -0.224309 0.738134 1.200249 7 1 0 -0.579328 1.747520 1.201203 8 1 0 -0.581020 0.233761 2.073900 9 1 0 0.845689 0.736388 1.199293 10 6 0 -0.228723 -1.339980 -0.001343 11 1 0 -0.583796 -1.843816 0.873284 12 1 0 -0.588589 -1.843810 -0.874012 13 1 0 0.841271 -1.341686 -0.004278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470000 0.000000 3 H 2.086720 1.070000 0.000000 4 H 2.086720 1.070000 1.747303 0.000000 5 H 2.086720 1.070000 1.747303 1.747303 0.000000 6 C 1.470000 2.400500 3.331922 2.628264 2.628086 7 H 2.086720 2.628154 3.606952 2.400575 2.968917 8 H 2.086720 3.331922 4.147802 3.606974 3.606866 9 H 2.086720 2.628196 3.606887 2.969254 2.400426 10 C 1.470000 2.400500 2.628084 3.331921 2.628263 11 H 2.086720 3.331920 3.607326 4.147802 3.606509 12 H 2.086720 2.629067 2.401380 3.607522 2.970587 13 H 2.086720 2.627281 2.967581 3.606316 2.399621 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.400500 3.331921 2.628194 2.628153 0.000000 11 H 2.627280 3.606279 2.399545 2.967686 1.070000 12 H 3.331920 4.147802 3.606459 3.607377 1.070000 13 H 2.629068 3.607559 2.970483 2.401456 1.070000 11 12 13 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C3H9N(1+,2) Framework group C1[X(C3H9N)] 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 7 0 0.420588 0.000000 -0.000385 2 6 0 -0.070508 -0.693739 -1.199739 3 1 0 0.285199 -0.189787 -2.074041 4 1 0 0.286320 -1.702488 -1.199511 5 1 0 -1.140508 -0.693910 -1.198662 6 6 0 -0.068313 -0.692189 1.200760 7 1 0 0.288318 -1.701008 1.201063 8 1 0 0.289189 -0.187248 2.073759 9 1 0 -1.138312 -0.692151 1.201762 10 6 0 -0.069414 1.385929 -0.000831 11 1 0 0.286453 1.890331 0.873146 12 1 0 0.288050 1.890333 -0.874156 13 1 0 -1.139414 1.385927 -0.001809 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7714139 8.7714083 4.9948694 Standard basis: 6-31G(d,p) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 175 primitive gaussians, 105 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 139.3241382541 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= 105 RedAO= T EigKep= 6.32D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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=31957817. 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) = -174.176983019 A.U. after 15 cycles NFock= 15 Conv=0.76D-09 -V/T= 2.0081 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, 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) 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) 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 -- -14.68748 -10.43007 -10.43006 -10.43005 -1.22015 Alpha occ. eigenvalues -- -0.95564 -0.95563 -0.84827 -0.73978 -0.71850 Alpha occ. eigenvalues -- -0.71849 -0.63766 -0.63764 -0.60380 -0.60380 Alpha occ. eigenvalues -- -0.59931 -0.55058 Alpha virt. eigenvalues -- -0.12857 -0.06618 -0.05626 -0.05388 -0.05387 Alpha virt. eigenvalues -- -0.04092 -0.04090 -0.00609 -0.00599 0.00472 Alpha virt. eigenvalues -- 0.00488 0.03782 0.28000 0.28005 0.31303 Alpha virt. eigenvalues -- 0.31309 0.31901 0.33082 0.48426 0.48428 Alpha virt. eigenvalues -- 0.50133 0.54789 0.54798 0.60445 0.60682 Alpha virt. eigenvalues -- 0.67143 0.67861 0.67867 0.70937 0.72196 Alpha virt. eigenvalues -- 0.72199 0.77195 0.77200 0.78634 1.01201 Alpha virt. eigenvalues -- 1.04108 1.04108 1.24083 1.24085 1.29785 Alpha virt. eigenvalues -- 1.44429 1.44442 1.62117 1.63870 1.63885 Alpha virt. eigenvalues -- 1.66533 1.66535 1.69285 1.81276 1.81281 Alpha virt. eigenvalues -- 1.82190 1.86387 1.88025 1.88030 1.91293 Alpha virt. eigenvalues -- 1.92962 1.92964 1.96288 2.12319 2.12334 Alpha virt. eigenvalues -- 2.22211 2.28366 2.36658 2.36672 2.41875 Alpha virt. eigenvalues -- 2.41875 2.49028 2.49041 2.49044 2.68160 Alpha virt. eigenvalues -- 2.68862 2.68873 2.72949 2.78061 2.78070 Alpha virt. eigenvalues -- 3.00509 3.06161 3.06163 3.20991 3.22587 Alpha virt. eigenvalues -- 3.22622 3.22623 3.32396 3.32400 3.72596 Alpha virt. eigenvalues -- 4.25624 4.25626 4.27503 Beta occ. eigenvalues -- -14.66920 -10.43007 -10.43007 -10.43005 -1.18944 Beta occ. eigenvalues -- -0.95044 -0.95043 -0.82738 -0.70943 -0.70942 Beta occ. eigenvalues -- -0.70490 -0.62930 -0.62928 -0.59901 -0.59900 Beta occ. eigenvalues -- -0.59809 Beta virt. eigenvalues -- -0.39678 -0.12400 -0.05755 -0.05170 -0.05168 Beta virt. eigenvalues -- -0.04686 -0.03421 -0.03420 -0.00218 -0.00205 Beta virt. eigenvalues -- 0.01054 0.01072 0.03819 0.28144 0.28149 Beta virt. eigenvalues -- 0.31799 0.31805 0.33075 0.34715 0.48603 Beta virt. eigenvalues -- 0.48606 0.54459 0.55612 0.55621 0.60822 Beta virt. eigenvalues -- 0.61721 0.67302 0.68527 0.68532 0.71400 Beta virt. eigenvalues -- 0.72567 0.72570 0.77513 0.77517 0.79335 Beta virt. eigenvalues -- 1.03479 1.05263 1.05263 1.24382 1.24385 Beta virt. eigenvalues -- 1.29831 1.45525 1.45537 1.62969 1.64424 Beta virt. eigenvalues -- 1.64438 1.68394 1.68395 1.72866 1.81848 Beta virt. eigenvalues -- 1.81853 1.82662 1.87064 1.88415 1.88420 Beta virt. eigenvalues -- 1.91489 1.93363 1.93364 1.97842 2.12812 Beta virt. eigenvalues -- 2.12826 2.22371 2.29774 2.38387 2.38401 Beta virt. eigenvalues -- 2.42525 2.42525 2.49437 2.49775 2.49779 Beta virt. eigenvalues -- 2.68749 2.69287 2.69298 2.73866 2.78707 Beta virt. eigenvalues -- 2.78716 3.01000 3.06764 3.06766 3.21677 Beta virt. eigenvalues -- 3.22677 3.22990 3.22992 3.32793 3.32798 Beta virt. eigenvalues -- 3.76046 4.25676 4.25678 4.27846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.688710 0.245559 -0.028452 -0.028446 -0.026487 0.245576 2 C 0.245559 4.935608 0.390526 0.390521 0.381137 -0.054246 3 H -0.028452 0.390526 0.472617 -0.019684 -0.023113 0.004305 4 H -0.028446 0.390521 -0.019684 0.472599 -0.023108 -0.003063 5 H -0.026487 0.381137 -0.023113 -0.023108 0.483549 -0.003980 6 C 0.245576 -0.054246 0.004305 -0.003063 -0.003980 4.935613 7 H -0.028448 -0.003059 0.000009 0.003082 -0.000334 0.390523 8 H -0.028443 0.004304 -0.000222 0.000009 0.000074 0.390522 9 H -0.026492 -0.003982 0.000074 -0.000333 0.001941 0.381124 10 C 0.245569 -0.054241 -0.003051 0.004304 -0.003993 -0.054254 11 H -0.028455 0.004305 0.000009 -0.000222 0.000074 -0.003064 12 H -0.028439 -0.003060 0.003076 0.000008 -0.000331 0.004303 13 H -0.026490 -0.003982 -0.000336 0.000075 0.001945 -0.003977 7 8 9 10 11 12 1 N -0.028448 -0.028443 -0.026492 0.245569 -0.028455 -0.028439 2 C -0.003059 0.004304 -0.003982 -0.054241 0.004305 -0.003060 3 H 0.000009 -0.000222 0.000074 -0.003051 0.000009 0.003076 4 H 0.003082 0.000009 -0.000333 0.004304 -0.000222 0.000008 5 H -0.000334 0.000074 0.001941 -0.003993 0.000074 -0.000331 6 C 0.390523 0.390522 0.381124 -0.054254 -0.003064 0.004303 7 H 0.472606 -0.019682 -0.023113 0.004304 0.000010 -0.000222 8 H -0.019682 0.472598 -0.023110 -0.003072 0.003088 0.000009 9 H -0.023113 -0.023110 0.483536 -0.003967 -0.000337 0.000074 10 C 0.004304 -0.003072 -0.003967 4.935608 0.390547 0.390498 11 H 0.000010 0.003088 -0.000337 0.390547 0.472674 -0.019683 12 H -0.000222 0.000009 0.000074 0.390498 -0.019683 0.472538 13 H 0.000073 -0.000332 0.001936 0.381130 -0.023128 -0.023093 13 1 N -0.026490 2 C -0.003982 3 H -0.000336 4 H 0.000075 5 H 0.001945 6 C -0.003977 7 H 0.000073 8 H -0.000332 9 H 0.001936 10 C 0.381130 11 H -0.023128 12 H -0.023093 13 H 0.483541 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 N 0.984563 -0.035912 -0.002189 -0.002190 -0.016369 -0.035924 2 C -0.035912 -0.014281 0.005404 0.005409 0.010506 0.004440 3 H -0.002189 0.005404 0.006250 0.000965 -0.004656 -0.000007 4 H -0.002190 0.005409 0.000965 0.006256 -0.004657 0.000710 5 H -0.016369 0.010506 -0.004656 -0.004657 0.074982 -0.000405 6 C -0.035924 0.004440 -0.000007 0.000710 -0.000405 -0.014257 7 H -0.002191 0.000711 0.000038 0.000308 -0.000531 0.005409 8 H -0.002190 -0.000007 0.000012 0.000038 -0.000137 0.005409 9 H -0.016373 -0.000405 -0.000137 -0.000531 0.005551 0.010512 10 C -0.035919 0.004441 0.000712 -0.000007 -0.000407 0.004440 11 H -0.002174 -0.000008 0.000038 0.000012 -0.000137 0.000710 12 H -0.002206 0.000711 0.000309 0.000038 -0.000532 -0.000006 13 H -0.016371 -0.000404 -0.000533 -0.000137 0.005557 -0.000406 7 8 9 10 11 12 1 N -0.002191 -0.002190 -0.016373 -0.035919 -0.002174 -0.002206 2 C 0.000711 -0.000007 -0.000405 0.004441 -0.000008 0.000711 3 H 0.000038 0.000012 -0.000137 0.000712 0.000038 0.000309 4 H 0.000308 0.000038 -0.000531 -0.000007 0.000012 0.000038 5 H -0.000531 -0.000137 0.005551 -0.000407 -0.000137 -0.000532 6 C 0.005409 0.005409 0.010512 0.004440 0.000710 -0.000006 7 H 0.006257 0.000966 -0.004660 -0.000007 0.000038 0.000012 8 H 0.000966 0.006254 -0.004658 0.000709 0.000306 0.000038 9 H -0.004660 -0.004658 0.075024 -0.000403 -0.000531 -0.000138 10 C -0.000007 0.000709 -0.000403 -0.014268 0.005378 0.005438 11 H 0.000038 0.000306 -0.000531 0.005378 0.006196 0.000965 12 H 0.000012 0.000038 -0.000138 0.005438 0.000965 0.006313 13 H -0.000137 -0.000530 0.005543 0.010509 -0.004643 -0.004673 13 1 N -0.016371 2 C -0.000404 3 H -0.000533 4 H -0.000137 5 H 0.005557 6 C -0.000406 7 H -0.000137 8 H -0.000530 9 H 0.005543 10 C 0.010509 11 H -0.004643 12 H -0.004673 13 H 0.075005 Mulliken charges and spin densities: 1 2 1 N -0.175261 0.814554 2 C -0.229391 -0.019396 3 H 0.204243 0.006206 4 H 0.204258 0.006215 5 H 0.212627 0.068764 6 C -0.229384 -0.019377 7 H 0.204250 0.006212 8 H 0.204255 0.006211 9 H 0.212646 0.068793 10 C -0.229383 -0.019385 11 H 0.204182 0.006152 12 H 0.204320 0.006270 13 H 0.212638 0.068780 Sum of Mulliken charges = 1.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N -0.175261 0.814554 2 C 0.391737 0.061788 6 C 0.391768 0.061840 10 C 0.391756 0.061818 Electronic spatial extent (au): = 300.7705 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7367 Y= 0.0000 Z= 0.0005 Tot= 0.7367 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8131 YY= -17.7799 ZZ= -17.7800 XY= 0.0000 XZ= 0.0045 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3554 YY= 1.6777 ZZ= 1.6776 XY= 0.0000 XZ= 0.0045 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6101 YYY= 2.1516 ZZZ= 0.0070 XYY= 0.8113 XXY= -0.0003 XXZ= 0.0008 XZZ= 0.8111 YZZ= -2.1514 YYZ= -0.0072 XYZ= -0.0034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.4048 YYYY= -144.5947 ZZZZ= -144.5946 XXXY= 0.0003 XXXZ= -0.0523 YYYX= -2.3760 YYYZ= -0.0041 ZZZX= -0.0457 ZZZY= 0.0003 XXYY= -33.4387 XXZZ= -33.4398 YYZZ= -48.1976 XXYZ= -0.0032 YYXZ= -0.0151 ZZXY= 2.3756 N-N= 1.393241382541D+02 E-N=-6.736515796642D+02 KE= 1.727780253978D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.33533 108.34651 38.66073 36.14051 2 C(13) -0.00710 -7.97803 -2.84676 -2.66118 3 H(1) 0.00416 18.57340 6.62745 6.19542 4 H(1) 0.00416 18.59999 6.63694 6.20429 5 H(1) 0.03197 142.92428 50.99893 47.67441 6 C(13) -0.00710 -7.98063 -2.84769 -2.66205 7 H(1) 0.00416 18.59214 6.63414 6.20167 8 H(1) 0.00416 18.59330 6.63455 6.20206 9 H(1) 0.03199 143.00903 51.02918 47.70268 10 C(13) -0.00710 -7.97952 -2.84729 -2.66168 11 H(1) 0.00412 18.42443 6.57430 6.14573 12 H(1) 0.00420 18.75647 6.69278 6.25649 13 H(1) 0.03199 142.97179 51.01589 47.69026 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.775621 -0.887812 -0.887809 2 Atom 0.037865 -0.028851 -0.009014 3 Atom -0.010565 -0.011805 0.022370 4 Atom -0.010572 0.013792 -0.003220 5 Atom 0.011791 -0.009146 -0.002645 6 Atom 0.037777 -0.028925 -0.008851 7 Atom -0.010578 0.013758 -0.003180 8 Atom -0.010581 -0.011808 0.022389 9 Atom 0.011785 -0.009171 -0.002613 10 Atom 0.037824 0.001043 -0.038867 11 Atom -0.010556 0.013882 -0.003325 12 Atom -0.010592 0.013905 -0.003312 13 Atom 0.011788 0.000635 -0.012424 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000004 -0.002448 0.000002 2 Atom 0.021887 0.037790 0.017273 3 Atom 0.000103 0.003559 0.000091 4 Atom 0.003015 0.001854 0.014826 5 Atom 0.003055 0.005250 0.005656 6 Atom 0.021822 -0.037923 -0.017289 7 Atom 0.002988 -0.001846 -0.014851 8 Atom 0.000100 -0.003495 -0.000044 9 Atom 0.003029 -0.005280 -0.005653 10 Atom -0.043713 -0.000095 0.000020 11 Atom -0.003116 -0.001680 0.014756 12 Atom -0.003092 0.001670 -0.014783 13 Atom -0.006080 0.000039 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.8878 -34.241 -12.218 -11.422 -0.0006 0.7221 -0.6918 1 N(14) Bbb -0.8878 -34.241 -12.218 -11.422 0.0007 0.6918 0.7221 Bcc 1.7756 68.482 24.436 22.843 1.0000 0.0000 -0.0009 Baa -0.0389 -5.213 -1.860 -1.739 -0.0003 0.8656 -0.5008 2 C(13) Bbb -0.0280 -3.754 -1.340 -1.252 -0.5527 0.4172 0.7214 Bcc 0.0668 8.968 3.200 2.991 0.8334 0.2770 0.4783 Baa -0.0118 -6.304 -2.249 -2.103 -0.1056 0.9944 0.0083 3 H(1) Bbb -0.0109 -5.835 -2.082 -1.946 0.9887 0.1059 -0.1059 Bcc 0.0228 12.139 4.331 4.049 0.1062 0.0029 0.9943 Baa -0.0118 -6.305 -2.250 -2.103 -0.1055 -0.4889 0.8659 4 H(1) Bbb -0.0109 -5.836 -2.082 -1.947 0.9888 -0.1440 0.0391 Bcc 0.0228 12.141 4.332 4.050 0.1056 0.8604 0.4986 Baa -0.0124 -6.626 -2.364 -2.210 -0.0007 0.8657 -0.5006 5 H(1) Bbb -0.0020 -1.088 -0.388 -0.363 -0.4021 0.4581 0.7928 Bcc 0.0145 7.714 2.753 2.573 0.9156 0.2018 0.3478 Baa -0.0389 -5.217 -1.862 -1.740 0.0004 0.8664 0.4993 6 C(13) Bbb -0.0280 -3.757 -1.341 -1.253 0.5538 -0.4159 0.7213 Bcc 0.0669 8.975 3.202 2.994 0.8326 0.2763 -0.4800 Baa -0.0118 -6.305 -2.250 -2.103 0.1078 0.4898 0.8652 7 H(1) Bbb -0.0109 -5.836 -2.082 -1.947 0.9886 -0.1445 -0.0414 Bcc 0.0228 12.141 4.332 4.050 0.1048 0.8598 -0.4998 Baa -0.0118 -6.306 -2.250 -2.103 -0.1077 0.9941 -0.0097 8 H(1) Bbb -0.0109 -5.836 -2.082 -1.947 0.9887 0.1082 0.1038 Bcc 0.0228 12.142 4.332 4.050 -0.1043 -0.0016 0.9945 Baa -0.0124 -6.631 -2.366 -2.212 0.0005 0.8664 0.4993 9 H(1) Bbb -0.0020 -1.087 -0.388 -0.363 0.4030 -0.4571 0.7929 Bcc 0.0145 7.718 2.754 2.574 0.9152 0.2008 -0.3494 Baa -0.0389 -5.216 -1.861 -1.740 0.0025 0.0023 1.0000 10 C(13) Bbb -0.0280 -3.756 -1.340 -1.253 0.5533 0.8330 -0.0033 Bcc 0.0669 8.972 3.201 2.993 0.8330 -0.5533 -0.0009 Baa -0.0118 -6.303 -2.249 -2.102 -0.1062 -0.5048 0.8566 11 H(1) Bbb -0.0109 -5.828 -2.079 -1.944 0.9887 0.0380 0.1450 Bcc 0.0227 12.131 4.328 4.046 -0.1057 0.8624 0.4951 Baa -0.0118 -6.307 -2.251 -2.104 0.1073 0.5050 0.8564 12 H(1) Bbb -0.0110 -5.843 -2.085 -1.949 0.9887 0.0365 -0.1454 Bcc 0.0228 12.151 4.336 4.053 -0.1047 0.8623 -0.4954 Baa -0.0124 -6.629 -2.365 -2.211 -0.0018 -0.0009 1.0000 13 H(1) Bbb -0.0020 -1.088 -0.388 -0.363 0.4025 0.9154 0.0015 Bcc 0.0145 7.716 2.753 2.574 0.9154 -0.4025 0.0013 --------------------------------------------------------------------------------- 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 7 0.090374294 -0.000140490 -0.000077356 2 6 -0.041157439 0.002741994 -0.004610096 3 1 -0.003777123 -0.006967347 -0.013493694 4 1 -0.003736028 0.015180345 -0.000688528 5 1 0.018541884 -0.002066211 0.003520890 6 6 -0.041155171 0.002740483 0.004676232 7 1 -0.003727921 0.015181604 0.000711484 8 1 -0.003754947 -0.006981090 0.013490989 9 1 0.018542967 -0.002074107 -0.003555253 10 6 -0.041170504 -0.005299710 0.000096625 11 1 -0.003740526 -0.008183209 0.012786649 12 1 -0.003794059 -0.008188419 -0.012795537 13 1 0.018554574 0.004056156 -0.000062406 ------------------------------------------------------------------- Cartesian Forces: Max 0.090374294 RMS 0.020183501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018549601 RMS 0.009836688 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 --- 0.00766 0.00766 0.00766 0.03189 0.07537 Eigenvalues --- 0.07537 0.07537 0.07537 0.07537 0.07537 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16276 Eigenvalues --- 0.16276 0.35740 0.35740 0.35740 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 RFO step: Lambda=-3.76331197D-02 EMin= 7.65814443D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09117229 RMS(Int)= 0.00708264 Iteration 2 RMS(Cart)= 0.00797399 RMS(Int)= 0.00576131 Iteration 3 RMS(Cart)= 0.00000391 RMS(Int)= 0.00576130 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00576130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.00662 0.00000 0.01675 0.01675 2.79465 R2 2.77790 0.00661 0.00000 0.01672 0.01672 2.79462 R3 2.77790 0.00661 0.00000 0.01674 0.01674 2.79464 R4 2.02201 0.01556 0.00000 0.03796 0.03796 2.05996 R5 2.02201 0.01556 0.00000 0.03796 0.03796 2.05996 R6 2.02201 0.01854 0.00000 0.04523 0.04523 2.06724 R7 2.02201 0.01556 0.00000 0.03796 0.03796 2.05996 R8 2.02201 0.01556 0.00000 0.03795 0.03795 2.05996 R9 2.02201 0.01855 0.00000 0.04525 0.04525 2.06726 R10 2.02201 0.01555 0.00000 0.03792 0.03792 2.05993 R11 2.02201 0.01557 0.00000 0.03798 0.03798 2.05998 R12 2.02201 0.01855 0.00000 0.04525 0.04525 2.06725 A1 1.91063 0.00831 0.00000 0.11954 0.09628 2.00691 A2 1.91063 0.00831 0.00000 0.11954 0.09627 2.00691 A3 1.91063 0.00831 0.00000 0.11953 0.09626 2.00689 A4 1.91063 0.00298 0.00000 0.01693 0.01677 1.92740 A5 1.91063 0.00297 0.00000 0.01691 0.01675 1.92738 A6 1.91063 -0.00732 0.00000 -0.04075 -0.04070 1.86993 A7 1.91063 -0.00051 0.00000 0.00489 0.00454 1.91517 A8 1.91063 0.00094 0.00000 0.00102 0.00108 1.91171 A9 1.91063 0.00094 0.00000 0.00100 0.00106 1.91169 A10 1.91063 0.00298 0.00000 0.01693 0.01677 1.92740 A11 1.91063 0.00298 0.00000 0.01694 0.01678 1.92741 A12 1.91063 -0.00732 0.00000 -0.04080 -0.04074 1.86989 A13 1.91063 -0.00051 0.00000 0.00491 0.00455 1.91519 A14 1.91063 0.00094 0.00000 0.00102 0.00107 1.91170 A15 1.91063 0.00094 0.00000 0.00101 0.00106 1.91170 A16 1.91063 0.00298 0.00000 0.01694 0.01678 1.92741 A17 1.91063 0.00297 0.00000 0.01690 0.01674 1.92737 A18 1.91063 -0.00732 0.00000 -0.04078 -0.04073 1.86990 A19 1.91063 -0.00051 0.00000 0.00491 0.00456 1.91519 A20 1.91063 0.00095 0.00000 0.00109 0.00115 1.91178 A21 1.91063 0.00093 0.00000 0.00094 0.00099 1.91162 D1 3.14140 0.00867 0.00000 0.13301 0.13480 -3.00699 D2 -1.04739 0.01169 0.00000 0.15973 0.16184 -0.88555 D3 1.04700 0.01017 0.00000 0.14635 0.14830 1.19530 D4 1.04700 -0.01169 0.00000 -0.15978 -0.16189 0.88511 D5 3.14140 -0.00867 0.00000 -0.13307 -0.13485 3.00655 D6 -1.04739 -0.01018 0.00000 -0.14644 -0.14839 -1.19578 D7 1.04715 -0.01169 0.00000 -0.15983 -0.16194 0.88521 D8 3.14155 -0.00867 0.00000 -0.13308 -0.13487 3.00668 D9 -1.04724 -0.01018 0.00000 -0.14646 -0.14840 -1.19565 D10 3.14155 0.00866 0.00000 0.13297 0.13475 -3.00688 D11 -1.04724 0.01169 0.00000 0.15972 0.16183 -0.88541 D12 1.04715 0.01018 0.00000 0.14634 0.14829 1.19544 D13 3.13965 0.00868 0.00000 0.13317 0.13496 -3.00857 D14 -1.04914 0.01170 0.00000 0.15992 0.16202 -0.88711 D15 1.04526 0.01018 0.00000 0.14644 0.14838 1.19364 D16 1.04526 -0.01168 0.00000 -0.15963 -0.16174 0.88352 D17 3.13965 -0.00866 0.00000 -0.13289 -0.13467 3.00498 D18 -1.04914 -0.01018 0.00000 -0.14637 -0.14831 -1.19745 Item Value Threshold Converged? Maximum Force 0.018550 0.000015 NO RMS Force 0.009837 0.000010 NO Maximum Displacement 0.295795 0.000060 NO RMS Displacement 0.085414 0.000040 NO Predicted change in Energy=-2.896823D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.559983 0.046478 -0.000120 2 6 0 -0.223655 0.766780 -1.247150 3 1 0 -0.624239 0.237805 -2.112023 4 1 0 -0.621343 1.781360 -1.219635 5 1 0 0.867622 0.803393 -1.313993 6 6 0 -0.221348 0.765194 1.247184 7 1 0 -0.618781 1.779923 1.221563 8 1 0 -0.620592 0.235296 2.112109 9 1 0 0.870064 0.801387 1.312190 10 6 0 -0.225945 -1.394159 -0.001331 11 1 0 -0.623438 -1.877720 0.891091 12 1 0 -0.628231 -1.877300 -0.891865 13 1 0 0.865218 -1.472051 -0.004377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.478863 0.000000 3 H 2.121525 1.090085 0.000000 4 H 2.121508 1.090085 1.782954 0.000000 5 H 2.082604 1.093936 1.783926 1.783912 0.000000 6 C 1.478848 2.494336 3.424139 2.697737 2.783333 7 H 2.121509 2.697616 3.673003 2.441200 3.097103 8 H 2.121517 3.424128 4.224134 3.672987 3.778318 9 H 2.082566 2.783459 3.778333 3.097544 2.626185 10 C 1.478857 2.494340 2.697585 3.424110 2.783559 11 H 2.121514 3.424220 3.673437 4.224220 3.778098 12 H 2.121506 2.698345 2.441817 3.673319 3.098690 13 H 2.082581 2.782534 3.095846 3.777751 2.625403 6 7 8 9 10 6 C 0.000000 7 H 1.090085 0.000000 8 H 1.090083 1.782960 0.000000 9 H 1.093945 1.783930 1.783923 0.000000 10 C 2.494317 3.424119 2.697684 2.783343 0.000000 11 H 2.696937 3.672545 2.440436 3.096044 1.090069 12 H 3.424011 4.223973 3.672462 3.778638 1.090096 13 H 2.784294 3.778957 3.098738 2.627145 1.093943 11 12 13 11 H 0.000000 12 H 1.782963 0.000000 13 H 1.783964 1.783886 0.000000 Stoichiometry C3H9N(1+,2) Framework group C1[X(C3H9N)] 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 7 0 0.000007 -0.000004 -0.292945 2 6 0 -1.410666 -0.289689 0.043387 3 1 0 -2.064076 0.486319 -0.355554 4 1 0 -1.705491 -1.260204 -0.355941 5 1 0 -1.485247 -0.305258 1.134667 6 6 0 0.956217 -1.076821 0.043390 7 1 0 0.610934 -2.030679 -0.355634 8 1 0 1.944162 -0.846849 -0.355808 9 1 0 1.006853 -1.133679 1.134683 10 6 0 0.454470 1.366510 0.043388 11 1 0 1.453853 1.543825 -0.354160 12 1 0 -0.237776 2.107151 -0.357305 13 1 0 0.476616 1.439401 1.134675 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3808040 8.3806979 4.6448682 Standard basis: 6-31G(d,p) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 175 primitive gaussians, 105 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 136.4947444609 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= 105 RedAO= T EigKep= 7.10D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.698297 -0.113195 -0.697662 0.113300 Ang= -91.42 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5018 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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=31957817. 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) = -174.199949404 A.U. after 15 cycles NFock= 15 Conv=0.48D-09 -V/T= 2.0105 = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7540, 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 7 0.043330120 -0.000084645 -0.000024315 2 6 -0.018728326 -0.002226588 0.003916405 3 1 0.000340936 -0.001914417 0.000279513 4 1 0.000344410 0.000711979 0.001796323 5 1 0.003597189 0.000103398 -0.000182345 6 6 -0.018729204 -0.002213897 -0.003891158 7 1 0.000343832 0.000714484 -0.001796578 8 1 0.000339332 -0.001913983 -0.000282710 9 1 0.003594834 0.000096683 0.000178154 10 6 -0.018716678 0.004541321 0.000028923 11 1 0.000345327 0.001195838 0.001513786 12 1 0.000344525 0.001199920 -0.001521576 13 1 0.003593703 -0.000210092 -0.000014424 ------------------------------------------------------------------- Cartesian Forces: Max 0.043330120 RMS 0.008846794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009813957 RMS 0.003585237 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= -2.30D-02 DEPred=-2.90D-02 R= 7.93D-01 TightC=F SS= 1.41D+00 RLast= 6.70D-01 DXNew= 5.0454D-01 2.0091D+00 Trust test= 7.93D-01 RLast= 6.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00766 0.03457 0.07329 Eigenvalues --- 0.07356 0.07356 0.07754 0.07754 0.07754 Eigenvalues --- 0.15845 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16509 0.19650 Eigenvalues --- 0.19650 0.32037 0.35740 0.35740 0.37131 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.39358 RFO step: Lambda=-1.15153739D-02 EMin= 7.65814436D-03 Quartic linear search produced a step of 0.82919. Iteration 1 RMS(Cart)= 0.09642122 RMS(Int)= 0.01380479 Iteration 2 RMS(Cart)= 0.01486467 RMS(Int)= 0.01107067 Iteration 3 RMS(Cart)= 0.00001720 RMS(Int)= 0.01107065 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.01107065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79465 -0.00980 0.01389 -0.06312 -0.04923 2.74541 R2 2.79462 -0.00981 0.01387 -0.06311 -0.04924 2.74537 R3 2.79464 -0.00981 0.01388 -0.06316 -0.04928 2.74535 R4 2.05996 0.00058 0.03147 -0.03257 -0.00110 2.05887 R5 2.05996 0.00058 0.03147 -0.03257 -0.00110 2.05886 R6 2.06724 0.00360 0.03751 -0.02524 0.01226 2.07950 R7 2.05996 0.00058 0.03147 -0.03257 -0.00110 2.05887 R8 2.05996 0.00058 0.03147 -0.03257 -0.00110 2.05886 R9 2.06726 0.00360 0.03752 -0.02528 0.01224 2.07950 R10 2.05993 0.00058 0.03145 -0.03253 -0.00109 2.05884 R11 2.05998 0.00058 0.03149 -0.03258 -0.00109 2.05889 R12 2.06725 0.00360 0.03752 -0.02528 0.01224 2.07949 A1 2.00691 0.00198 0.07983 0.03304 0.06741 2.07433 A2 2.00691 0.00198 0.07983 0.03304 0.06740 2.07431 A3 2.00689 0.00200 0.07982 0.03321 0.06758 2.07447 A4 1.92740 -0.00151 0.01391 -0.02963 -0.01589 1.91152 A5 1.92738 -0.00151 0.01389 -0.02958 -0.01586 1.91152 A6 1.86993 0.00017 -0.03375 0.03608 0.00235 1.87228 A7 1.91517 0.00228 0.00376 0.02571 0.02914 1.94431 A8 1.91171 0.00026 0.00089 -0.00120 -0.00029 1.91142 A9 1.91169 0.00026 0.00088 -0.00121 -0.00032 1.91137 A10 1.92740 -0.00151 0.01390 -0.02960 -0.01586 1.91154 A11 1.92741 -0.00151 0.01391 -0.02963 -0.01588 1.91153 A12 1.86989 0.00017 -0.03378 0.03611 0.00234 1.87223 A13 1.91519 0.00228 0.00377 0.02570 0.02915 1.94433 A14 1.91170 0.00026 0.00089 -0.00121 -0.00030 1.91140 A15 1.91170 0.00026 0.00088 -0.00120 -0.00030 1.91139 A16 1.92741 -0.00151 0.01391 -0.02958 -0.01583 1.91159 A17 1.92737 -0.00151 0.01388 -0.02962 -0.01591 1.91146 A18 1.86990 0.00017 -0.03377 0.03605 0.00229 1.87219 A19 1.91519 0.00228 0.00378 0.02569 0.02914 1.94434 A20 1.91178 0.00027 0.00095 -0.00119 -0.00022 1.91156 A21 1.91162 0.00026 0.00082 -0.00118 -0.00034 1.91128 D1 -3.00699 0.00353 0.11177 0.06936 0.18266 -2.82433 D2 -0.88555 0.00439 0.13419 0.06227 0.19826 -0.68729 D3 1.19530 0.00396 0.12297 0.06582 0.19045 1.38575 D4 0.88511 -0.00439 -0.13424 -0.06254 -0.19858 0.68653 D5 3.00655 -0.00354 -0.11182 -0.06963 -0.18298 2.82357 D6 -1.19578 -0.00396 -0.12304 -0.06608 -0.19079 -1.38657 D7 0.88521 -0.00439 -0.13428 -0.06245 -0.19855 0.68667 D8 3.00668 -0.00353 -0.11183 -0.06956 -0.18293 2.82375 D9 -1.19565 -0.00396 -0.12306 -0.06601 -0.19074 -1.38639 D10 -3.00688 0.00353 0.11174 0.06938 0.18265 -2.82423 D11 -0.88541 0.00438 0.13419 0.06227 0.19827 -0.68714 D12 1.19544 0.00396 0.12296 0.06582 0.19046 1.38590 D13 -3.00857 0.00353 0.11191 0.06957 0.18301 -2.82556 D14 -0.88711 0.00439 0.13435 0.06246 0.19863 -0.68848 D15 1.19364 0.00396 0.12304 0.06601 0.19073 1.38437 D16 0.88352 -0.00438 -0.13411 -0.06226 -0.19819 0.68533 D17 3.00498 -0.00353 -0.11167 -0.06937 -0.18257 2.82241 D18 -1.19745 -0.00396 -0.12298 -0.06582 -0.19047 -1.38792 Item Value Threshold Converged? Maximum Force 0.009814 0.000015 NO RMS Force 0.003585 0.000010 NO Maximum Displacement 0.364675 0.000060 NO RMS Displacement 0.095832 0.000040 NO Predicted change in Energy=-4.358468D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.367005 0.046138 -0.000234 2 6 0 -0.210395 0.768831 -1.250772 3 1 0 -0.663969 0.198044 -2.060398 4 1 0 -0.661279 1.756446 -1.159462 5 1 0 0.869496 0.873359 -1.434736 6 6 0 -0.207984 0.767326 1.250844 7 1 0 -0.658482 1.755288 1.161390 8 1 0 -0.660510 0.195862 2.060574 9 1 0 0.872271 0.871027 1.433138 10 6 0 -0.212661 -1.398418 -0.001365 11 1 0 -0.663205 -1.813478 0.899597 12 1 0 -0.667839 -1.812446 -0.900500 13 1 0 0.866908 -1.611591 -0.004432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.452810 0.000000 3 H 2.086992 1.089505 0.000000 4 H 2.086998 1.089503 1.800086 0.000000 5 H 2.066646 1.100424 1.788579 1.788544 0.000000 6 C 1.452790 2.501618 3.390624 2.644506 2.895608 7 H 2.086990 2.644316 3.578402 2.320854 3.138851 8 H 2.086982 3.390561 4.120974 3.578275 3.875192 9 H 2.066592 2.895856 3.875272 3.139636 2.867876 10 C 1.452778 2.501597 2.644237 3.390518 2.895960 11 H 2.087007 3.390787 3.578797 4.121174 3.875225 12 H 2.086939 2.644794 2.321088 3.578281 3.140438 13 H 2.066549 2.894884 3.137732 3.874677 2.867185 6 7 8 9 10 6 C 0.000000 7 H 1.089505 0.000000 8 H 1.089501 1.800096 0.000000 9 H 1.100425 1.788567 1.788558 0.000000 10 C 2.501698 3.390666 2.644596 2.895730 0.000000 11 H 2.644077 3.578358 2.320630 3.138298 1.089493 12 H 3.390423 4.120704 3.577892 3.875413 1.089519 13 H 2.896611 3.875801 3.140724 2.868802 1.100419 11 12 13 11 H 0.000000 12 H 1.800103 0.000000 13 H 1.788651 1.788499 0.000000 Stoichiometry C3H9N(1+,2) Framework group C1[X(C3H9N)] 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 7 0 0.000011 0.000054 -0.139891 2 6 0 -0.213646 -1.428395 0.016762 3 1 0 -1.165397 -1.705878 -0.435117 4 1 0 0.614873 -1.972240 -0.435794 5 1 0 -0.244514 -1.637680 1.096660 6 6 0 1.343917 0.529178 0.016770 7 1 0 2.060076 -0.156269 -0.435227 8 1 0 1.400645 1.518693 -0.435617 9 1 0 1.540615 0.606875 1.096681 10 6 0 -1.130261 0.899223 0.016772 11 1 0 -0.894353 1.862641 -0.433972 12 1 0 -2.015180 0.454056 -0.436877 13 1 0 -1.296904 1.029383 1.096684 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4716765 8.4708851 4.6281333 Standard basis: 6-31G(d,p) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 175 primitive gaussians, 105 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 137.3081372609 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= 105 RedAO= T EigKep= 6.91D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.819707 -0.000002 -0.000011 -0.572783 Ang= -69.89 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7539 S= 0.5020 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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=31957817. 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) = -174.208720179 A.U. after 15 cycles NFock= 15 Conv=0.49D-09 -V/T= 2.0100 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, 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 7 0.008382066 0.000007571 -0.000017850 2 6 -0.004176787 -0.001867702 0.003230259 3 1 0.000504615 0.000552522 -0.001762739 4 1 0.000502234 0.001252184 -0.001354705 5 1 0.000373955 0.001220602 -0.002111001 6 6 -0.004183291 -0.001859545 -0.003229287 7 1 0.000506536 0.001248772 0.001359384 8 1 0.000504388 0.000547989 0.001765665 9 1 0.000381889 0.001219167 0.002118103 10 6 -0.004172939 0.003736571 0.000008385 11 1 0.000504987 -0.001803632 0.000400055 12 1 0.000496972 -0.001804643 -0.000407180 13 1 0.000375376 -0.002449855 0.000000911 ------------------------------------------------------------------- Cartesian Forces: Max 0.008382066 RMS 0.002291194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002735595 RMS 0.001455302 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 DE= -8.77D-03 DEPred=-4.36D-03 R= 2.01D+00 TightC=F SS= 1.41D+00 RLast= 8.25D-01 DXNew= 8.4853D-01 2.4741D+00 Trust test= 2.01D+00 RLast= 8.25D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00766 0.01669 0.07369 Eigenvalues --- 0.07488 0.07488 0.07841 0.07842 0.07842 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16250 0.17022 0.23452 Eigenvalues --- 0.23453 0.30866 0.35740 0.35740 0.37158 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.41890 RFO step: Lambda=-1.13769093D-03 EMin= 7.65814447D-03 Quartic linear search produced a step of 0.28696. Iteration 1 RMS(Cart)= 0.04136530 RMS(Int)= 0.00294805 Iteration 2 RMS(Cart)= 0.00182586 RMS(Int)= 0.00261199 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00261199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74541 0.00199 -0.01413 0.00903 -0.00510 2.74031 R2 2.74537 0.00200 -0.01413 0.00906 -0.00507 2.74031 R3 2.74535 0.00201 -0.01414 0.00909 -0.00505 2.74030 R4 2.05887 0.00081 -0.00031 0.00042 0.00010 2.05897 R5 2.05886 0.00081 -0.00032 0.00043 0.00011 2.05897 R6 2.07950 0.00084 0.00352 -0.00077 0.00275 2.08225 R7 2.05887 0.00081 -0.00031 0.00042 0.00010 2.05897 R8 2.05886 0.00082 -0.00032 0.00043 0.00012 2.05897 R9 2.07950 0.00084 0.00351 -0.00075 0.00276 2.08226 R10 2.05884 0.00081 -0.00031 0.00041 0.00010 2.05894 R11 2.05889 0.00081 -0.00031 0.00043 0.00011 2.05900 R12 2.07949 0.00084 0.00351 -0.00074 0.00277 2.08226 A1 2.07433 0.00021 0.01935 0.00447 0.01307 2.08739 A2 2.07431 0.00021 0.01934 0.00445 0.01304 2.08736 A3 2.07447 0.00020 0.01939 0.00439 0.01304 2.08751 A4 1.91152 0.00166 -0.00456 0.01335 0.00869 1.92020 A5 1.91152 0.00165 -0.00455 0.01327 0.00862 1.92015 A6 1.87228 0.00272 0.00067 0.02365 0.02420 1.89649 A7 1.94431 -0.00150 0.00836 -0.01259 -0.00431 1.94001 A8 1.91142 -0.00219 -0.00008 -0.01816 -0.01836 1.89306 A9 1.91137 -0.00218 -0.00009 -0.01815 -0.01836 1.89301 A10 1.91154 0.00165 -0.00455 0.01331 0.00866 1.92020 A11 1.91153 0.00165 -0.00456 0.01332 0.00866 1.92019 A12 1.87223 0.00273 0.00067 0.02371 0.02427 1.89650 A13 1.94433 -0.00150 0.00836 -0.01262 -0.00434 1.94000 A14 1.91140 -0.00219 -0.00009 -0.01817 -0.01837 1.89303 A15 1.91139 -0.00219 -0.00009 -0.01818 -0.01839 1.89300 A16 1.91159 0.00165 -0.00454 0.01330 0.00866 1.92025 A17 1.91146 0.00166 -0.00456 0.01333 0.00867 1.92013 A18 1.87219 0.00274 0.00066 0.02377 0.02431 1.89650 A19 1.94434 -0.00150 0.00836 -0.01263 -0.00435 1.93999 A20 1.91156 -0.00219 -0.00006 -0.01824 -0.01842 1.89313 A21 1.91128 -0.00219 -0.00010 -0.01815 -0.01837 1.89291 D1 -2.82433 0.00078 0.05242 0.01927 0.07193 -2.75240 D2 -0.68729 0.00106 0.05689 0.02081 0.07792 -0.60937 D3 1.38575 0.00092 0.05465 0.02003 0.07491 1.46066 D4 0.68653 -0.00106 -0.05699 -0.02096 -0.07816 0.60837 D5 2.82357 -0.00078 -0.05251 -0.01942 -0.07217 2.75140 D6 -1.38657 -0.00092 -0.05475 -0.02021 -0.07518 -1.46176 D7 0.68667 -0.00106 -0.05698 -0.02089 -0.07808 0.60859 D8 2.82375 -0.00079 -0.05249 -0.01937 -0.07212 2.75163 D9 -1.38639 -0.00092 -0.05474 -0.02014 -0.07511 -1.46150 D10 -2.82423 0.00079 0.05242 0.01936 0.07203 -2.75220 D11 -0.68714 0.00106 0.05690 0.02088 0.07798 -0.60916 D12 1.38590 0.00092 0.05465 0.02011 0.07500 1.46090 D13 -2.82556 0.00078 0.05252 0.01926 0.07203 -2.75353 D14 -0.68848 0.00106 0.05700 0.02077 0.07798 -0.61051 D15 1.38437 0.00092 0.05473 0.02007 0.07503 1.45941 D16 0.68533 -0.00106 -0.05687 -0.02099 -0.07807 0.60726 D17 2.82241 -0.00079 -0.05239 -0.01949 -0.07213 2.75028 D18 -1.38792 -0.00092 -0.05466 -0.02018 -0.07507 -1.46299 Item Value Threshold Converged? Maximum Force 0.002736 0.000015 NO RMS Force 0.001455 0.000010 NO Maximum Displacement 0.145381 0.000060 NO RMS Displacement 0.040931 0.000040 NO Predicted change in Energy=-6.791454D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.297697 0.046046 -0.000317 2 6 0 -0.205634 0.770256 -1.253261 3 1 0 -0.672359 0.194614 -2.051974 4 1 0 -0.669891 1.750771 -1.152262 5 1 0 0.858594 0.911956 -1.501200 6 6 0 -0.203187 0.768752 1.253309 7 1 0 -0.666926 1.749704 1.154211 8 1 0 -0.669046 0.192492 2.052087 9 1 0 0.861527 0.909405 1.499789 10 6 0 -0.207894 -1.401277 -0.001383 11 1 0 -0.671649 -1.804473 0.898327 12 1 0 -0.676376 -1.803336 -0.899187 13 1 0 0.855885 -1.688523 -0.004496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.450112 0.000000 3 H 2.090871 1.089559 0.000000 4 H 2.090836 1.089562 1.797529 0.000000 5 H 2.083137 1.101878 1.778131 1.778099 0.000000 6 C 1.450108 2.506571 3.387425 2.639876 2.955538 7 H 2.090865 2.639702 3.563419 2.306475 3.174940 8 H 2.090863 3.387312 4.104062 3.563157 3.934102 9 H 2.083148 2.955923 3.934305 3.175928 3.000992 10 C 1.450107 2.506543 2.639606 3.387237 2.955994 11 H 2.090890 3.387584 3.563794 4.104227 3.934255 12 H 2.090833 2.640140 2.306673 3.563112 3.176691 13 H 2.083146 2.954967 3.173941 3.933714 3.000437 6 7 8 9 10 6 C 0.000000 7 H 1.089560 0.000000 8 H 1.089562 1.797524 0.000000 9 H 1.101886 1.778116 1.778103 0.000000 10 C 2.506651 3.387446 2.639981 2.955746 0.000000 11 H 2.639500 3.563380 2.306305 3.174512 1.089547 12 H 3.387150 4.103734 3.562781 3.934362 1.089578 13 H 2.956672 3.934840 3.176974 3.002023 1.101883 11 12 13 11 H 0.000000 12 H 1.797521 0.000000 13 H 1.778171 1.778055 0.000000 Stoichiometry C3H9N(1+,2) Framework group C1[X(C3H9N)] 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 7 0 0.000015 0.000038 -0.084920 2 6 0 -0.190907 -1.434495 0.007203 3 1 0 -1.135261 -1.715723 -0.457817 4 1 0 0.646556 -1.952870 -0.458725 5 1 0 -0.228010 -1.717602 1.071444 6 6 0 1.337829 0.551925 0.007205 7 1 0 2.053507 -0.125216 -0.458011 8 1 0 1.368040 1.536478 -0.458508 9 1 0 1.601675 0.661098 1.071451 10 6 0 -1.146918 0.882572 0.007206 11 1 0 -0.918012 1.841442 -0.456779 12 1 0 -2.014261 0.416903 -0.459753 13 1 0 -1.374365 1.055211 1.071448 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4412872 8.4404182 4.5916101 Standard basis: 6-31G(d,p) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 175 primitive gaussians, 105 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 137.1303958587 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= 105 RedAO= T EigKep= 6.94D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000004 -0.000003 -0.008084 Ang= 0.93 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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=31957817. 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) = -174.209701937 A.U. after 12 cycles NFock= 12 Conv=0.78D-09 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, 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 7 0.002726740 -0.000004570 -0.000007553 2 6 -0.000424988 -0.000007188 0.000013048 3 1 -0.000397136 -0.000308795 -0.000825295 4 1 -0.000398110 0.000872608 -0.000145090 5 1 0.000311118 -0.000065736 0.000118577 6 6 -0.000422022 -0.000005110 -0.000010501 7 1 -0.000395765 0.000870945 0.000144547 8 1 -0.000397752 -0.000310070 0.000826771 9 1 0.000309375 -0.000072095 -0.000118756 10 6 -0.000423877 0.000010344 0.000002777 11 1 -0.000395447 -0.000559278 0.000683519 12 1 -0.000401959 -0.000557906 -0.000681353 13 1 0.000309823 0.000136852 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.002726740 RMS 0.000597893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000941363 RMS 0.000443627 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -9.82D-04 DEPred=-6.79D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 1.4270D+00 9.7857D-01 Trust test= 1.45D+00 RLast= 3.26D-01 DXMaxT set to 9.79D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00766 0.01130 0.07209 Eigenvalues --- 0.07363 0.07363 0.07662 0.07662 0.07663 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16513 0.18444 0.24431 Eigenvalues --- 0.24432 0.30342 0.35740 0.35740 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37285 0.41043 RFO step: Lambda=-4.12765473D-05 EMin= 7.65808773D-03 Quartic linear search produced a step of 0.15425. Iteration 1 RMS(Cart)= 0.00571887 RMS(Int)= 0.00016375 Iteration 2 RMS(Cart)= 0.00005400 RMS(Int)= 0.00016119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74031 0.00091 -0.00079 0.00125 0.00047 2.74078 R2 2.74031 0.00091 -0.00078 0.00124 0.00046 2.74077 R3 2.74030 0.00091 -0.00078 0.00124 0.00047 2.74077 R4 2.05897 0.00094 0.00002 0.00272 0.00274 2.06171 R5 2.05897 0.00094 0.00002 0.00273 0.00275 2.06172 R6 2.08225 0.00027 0.00042 0.00096 0.00139 2.08363 R7 2.05897 0.00094 0.00002 0.00273 0.00274 2.06171 R8 2.05897 0.00094 0.00002 0.00273 0.00275 2.06172 R9 2.08226 0.00026 0.00043 0.00095 0.00138 2.08364 R10 2.05894 0.00094 0.00002 0.00273 0.00274 2.06169 R11 2.05900 0.00094 0.00002 0.00273 0.00275 2.06175 R12 2.08226 0.00026 0.00043 0.00095 0.00138 2.08364 A1 2.08739 0.00002 0.00202 0.00043 0.00178 2.08918 A2 2.08736 0.00003 0.00201 0.00046 0.00181 2.08917 A3 2.08751 0.00002 0.00201 0.00042 0.00177 2.08927 A4 1.92020 0.00033 0.00134 0.00105 0.00237 1.92257 A5 1.92015 0.00033 0.00133 0.00107 0.00238 1.92253 A6 1.89649 -0.00043 0.00373 -0.00495 -0.00123 1.89525 A7 1.94001 -0.00026 -0.00066 0.00016 -0.00052 1.93948 A8 1.89306 0.00001 -0.00283 0.00128 -0.00157 1.89150 A9 1.89301 0.00001 -0.00283 0.00126 -0.00159 1.89142 A10 1.92020 0.00033 0.00134 0.00105 0.00237 1.92257 A11 1.92019 0.00033 0.00134 0.00105 0.00237 1.92256 A12 1.89650 -0.00044 0.00374 -0.00498 -0.00125 1.89525 A13 1.94000 -0.00026 -0.00067 0.00017 -0.00052 1.93948 A14 1.89303 0.00001 -0.00283 0.00130 -0.00155 1.89148 A15 1.89300 0.00001 -0.00284 0.00127 -0.00158 1.89142 A16 1.92025 0.00033 0.00134 0.00104 0.00236 1.92261 A17 1.92013 0.00033 0.00134 0.00104 0.00236 1.92249 A18 1.89650 -0.00043 0.00375 -0.00497 -0.00124 1.89526 A19 1.93999 -0.00026 -0.00067 0.00018 -0.00051 1.93948 A20 1.89313 0.00001 -0.00284 0.00128 -0.00158 1.89156 A21 1.89291 0.00001 -0.00283 0.00129 -0.00156 1.89136 D1 -2.75240 0.00012 0.01110 0.00236 0.01347 -2.73893 D2 -0.60937 0.00023 0.01202 0.00397 0.01600 -0.59337 D3 1.46066 0.00018 0.01155 0.00316 0.01473 1.47538 D4 0.60837 -0.00024 -0.01206 -0.00446 -0.01653 0.59184 D5 2.75140 -0.00012 -0.01113 -0.00285 -0.01400 2.73741 D6 -1.46176 -0.00018 -0.01160 -0.00366 -0.01527 -1.47703 D7 0.60859 -0.00024 -0.01204 -0.00436 -0.01642 0.59218 D8 2.75163 -0.00012 -0.01112 -0.00274 -0.01388 2.73775 D9 -1.46150 -0.00018 -0.01159 -0.00357 -0.01516 -1.47666 D10 -2.75220 0.00012 0.01111 0.00247 0.01359 -2.73861 D11 -0.60916 0.00023 0.01203 0.00408 0.01612 -0.59304 D12 1.46090 0.00018 0.01157 0.00326 0.01484 1.47574 D13 -2.75353 0.00012 0.01111 0.00248 0.01360 -2.73993 D14 -0.61051 0.00023 0.01203 0.00409 0.01613 -0.59437 D15 1.45941 0.00018 0.01157 0.00329 0.01488 1.47428 D16 0.60726 -0.00024 -0.01204 -0.00435 -0.01640 0.59085 D17 2.75028 -0.00012 -0.01113 -0.00273 -0.01387 2.73641 D18 -1.46299 -0.00018 -0.01158 -0.00353 -0.01512 -1.47812 Item Value Threshold Converged? Maximum Force 0.000941 0.000015 NO RMS Force 0.000444 0.000010 NO Maximum Displacement 0.024892 0.000060 NO RMS Displacement 0.005698 0.000040 NO Predicted change in Energy=-3.413388D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.284524 0.046023 -0.000340 2 6 0 -0.205143 0.770764 -1.254129 3 1 0 -0.674093 0.193514 -2.052357 4 1 0 -0.672072 1.751472 -1.151618 5 1 0 0.857609 0.916814 -1.509036 6 6 0 -0.202669 0.769238 1.254163 7 1 0 -0.668713 1.750548 1.153458 8 1 0 -0.671110 0.191537 2.052374 9 1 0 0.860589 0.913821 1.507814 10 6 0 -0.207418 -1.402279 -0.001372 11 1 0 -0.673495 -1.804229 0.899454 12 1 0 -0.678482 -1.803102 -0.900143 13 1 0 0.854869 -1.697735 -0.004623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.450358 0.000000 3 H 2.093870 1.091008 0.000000 4 H 2.093846 1.091017 1.799602 0.000000 5 H 2.083005 1.102611 1.778896 1.778856 0.000000 6 C 1.450351 2.508294 3.389215 2.640626 2.963316 7 H 2.093862 2.640331 3.563935 2.305078 3.180196 8 H 2.093862 3.389040 4.104733 3.563560 3.942924 9 H 2.082999 2.963879 3.943210 3.181711 3.016853 10 C 1.450353 2.508290 2.640243 3.388969 2.964039 11 H 2.093886 3.389375 3.564291 4.104864 3.943245 12 H 2.093827 2.640860 2.305232 3.563464 3.182495 13 H 2.083009 2.962832 3.179270 3.942610 3.016476 6 7 8 9 10 6 C 0.000000 7 H 1.091012 0.000000 8 H 1.091016 1.799603 0.000000 9 H 1.102615 1.778889 1.778859 0.000000 10 C 2.508362 3.389210 2.640669 2.963545 0.000000 11 H 2.640119 3.563843 2.304846 3.179828 1.090999 12 H 3.388859 4.104363 3.563144 3.943179 1.091031 13 H 2.964605 3.943743 3.182640 3.017900 1.102614 11 12 13 11 H 0.000000 12 H 1.799604 0.000000 13 H 1.778930 1.778826 0.000000 Stoichiometry C3H9N(1+,2) Framework group C1[X(C3H9N)] 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 7 0 0.000006 0.000033 -0.074291 2 6 0 -0.083540 -1.445736 0.005157 3 1 0 -1.005403 -1.795259 -0.462071 4 1 0 0.791199 -1.899113 -0.463458 5 1 0 -0.099628 -1.739028 1.067923 6 6 0 1.293865 0.650521 0.005157 7 1 0 2.057412 0.027047 -0.462373 8 1 0 1.249104 1.634906 -0.463137 9 1 0 1.556079 0.782883 1.067929 10 6 0 -1.210320 0.795221 0.005158 11 1 0 -1.051853 1.768729 -0.461158 12 1 0 -2.040063 0.264733 -0.464371 13 1 0 -1.456918 0.954834 1.067923 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4296818 8.4290547 4.5830018 Standard basis: 6-31G(d,p) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 175 primitive gaussians, 105 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 137.0332399909 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= 105 RedAO= T EigKep= 6.96D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999305 0.000001 -0.000005 -0.037281 Ang= 4.27 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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=31957817. 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) = -174.209742452 A.U. after 11 cycles NFock= 11 Conv=0.66D-09 -V/T= 2.0102 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, 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 7 0.000342069 0.000002233 0.000003343 2 6 0.000130043 0.000385305 -0.000680225 3 1 -0.000067237 0.000026493 0.000088182 4 1 -0.000069908 -0.000087628 0.000022580 5 1 -0.000107760 -0.000076087 0.000133736 6 6 0.000130768 0.000392589 0.000675902 7 1 -0.000065558 -0.000090127 -0.000023105 8 1 -0.000070404 0.000022157 -0.000089942 9 1 -0.000107762 -0.000076873 -0.000130236 10 6 0.000126050 -0.000781179 0.000003888 11 1 -0.000065648 0.000065765 -0.000068141 12 1 -0.000067930 0.000064476 0.000066232 13 1 -0.000106721 0.000152876 -0.000002213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781179 RMS 0.000236581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000494326 RMS 0.000139702 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -4.05D-05 DEPred=-3.41D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 6.47D-02 DXNew= 1.6457D+00 1.9408D-01 Trust test= 1.19D+00 RLast= 6.47D-02 DXMaxT set to 9.79D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00765 0.00766 0.00766 0.00912 0.07334 Eigenvalues --- 0.07334 0.07367 0.07663 0.07663 0.07663 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16588 0.19000 0.24574 Eigenvalues --- 0.24574 0.32224 0.35740 0.35740 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37516 0.38234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.93735053D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10043 -0.10043 Iteration 1 RMS(Cart)= 0.00154302 RMS(Int)= 0.00000508 Iteration 2 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000466 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74078 0.00049 0.00005 0.00119 0.00124 2.74202 R2 2.74077 0.00049 0.00005 0.00119 0.00123 2.74200 R3 2.74077 0.00049 0.00005 0.00118 0.00123 2.74200 R4 2.06171 -0.00005 0.00028 -0.00044 -0.00016 2.06155 R5 2.06172 -0.00005 0.00028 -0.00043 -0.00015 2.06157 R6 2.08363 -0.00014 0.00014 -0.00063 -0.00049 2.08315 R7 2.06171 -0.00005 0.00028 -0.00044 -0.00016 2.06155 R8 2.06172 -0.00005 0.00028 -0.00043 -0.00015 2.06157 R9 2.08364 -0.00014 0.00014 -0.00062 -0.00048 2.08316 R10 2.06169 -0.00005 0.00028 -0.00044 -0.00017 2.06152 R11 2.06175 -0.00005 0.00028 -0.00043 -0.00016 2.06159 R12 2.08364 -0.00014 0.00014 -0.00062 -0.00048 2.08315 A1 2.08918 0.00001 0.00018 0.00020 0.00036 2.08954 A2 2.08917 0.00000 0.00018 0.00016 0.00033 2.08949 A3 2.08927 0.00000 0.00018 0.00016 0.00032 2.08960 A4 1.92257 -0.00005 0.00024 -0.00060 -0.00036 1.92221 A5 1.92253 -0.00005 0.00024 -0.00062 -0.00038 1.92215 A6 1.89525 -0.00013 -0.00012 -0.00016 -0.00029 1.89497 A7 1.93948 0.00000 -0.00005 -0.00032 -0.00038 1.93910 A8 1.89150 0.00012 -0.00016 0.00088 0.00072 1.89222 A9 1.89142 0.00012 -0.00016 0.00088 0.00072 1.89214 A10 1.92257 -0.00005 0.00024 -0.00061 -0.00037 1.92220 A11 1.92256 -0.00006 0.00024 -0.00066 -0.00042 1.92214 A12 1.89525 -0.00013 -0.00013 -0.00013 -0.00026 1.89499 A13 1.93948 0.00000 -0.00005 -0.00030 -0.00036 1.93912 A14 1.89148 0.00012 -0.00016 0.00088 0.00072 1.89220 A15 1.89142 0.00012 -0.00016 0.00088 0.00072 1.89215 A16 1.92261 -0.00005 0.00024 -0.00061 -0.00037 1.92224 A17 1.92249 -0.00005 0.00024 -0.00062 -0.00038 1.92211 A18 1.89526 -0.00013 -0.00012 -0.00016 -0.00028 1.89498 A19 1.93948 0.00000 -0.00005 -0.00031 -0.00036 1.93911 A20 1.89156 0.00012 -0.00016 0.00088 0.00073 1.89228 A21 1.89136 0.00012 -0.00016 0.00087 0.00071 1.89207 D1 -2.73893 0.00007 0.00135 0.00214 0.00349 -2.73544 D2 -0.59337 0.00000 0.00161 0.00091 0.00252 -0.59085 D3 1.47538 0.00003 0.00148 0.00152 0.00300 1.47838 D4 0.59184 0.00000 -0.00166 -0.00107 -0.00273 0.58911 D5 2.73741 -0.00007 -0.00141 -0.00230 -0.00371 2.73370 D6 -1.47703 -0.00004 -0.00153 -0.00169 -0.00323 -1.48025 D7 0.59218 0.00000 -0.00165 -0.00119 -0.00284 0.58933 D8 2.73775 -0.00007 -0.00139 -0.00243 -0.00382 2.73393 D9 -1.47666 -0.00004 -0.00152 -0.00182 -0.00335 -1.48001 D10 -2.73861 0.00007 0.00136 0.00202 0.00339 -2.73523 D11 -0.59304 0.00000 0.00162 0.00078 0.00240 -0.59063 D12 1.47574 0.00003 0.00149 0.00139 0.00288 1.47862 D13 -2.73993 0.00007 0.00137 0.00204 0.00340 -2.73653 D14 -0.59437 0.00000 0.00162 0.00081 0.00243 -0.59194 D15 1.47428 0.00003 0.00149 0.00141 0.00290 1.47719 D16 0.59085 0.00000 -0.00165 -0.00118 -0.00283 0.58802 D17 2.73641 -0.00007 -0.00139 -0.00241 -0.00380 2.73262 D18 -1.47812 -0.00004 -0.00152 -0.00181 -0.00333 -1.48144 Item Value Threshold Converged? Maximum Force 0.000494 0.000015 NO RMS Force 0.000140 0.000010 NO Maximum Displacement 0.005898 0.000060 NO RMS Displacement 0.001542 0.000040 NO Predicted change in Energy=-2.500162D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.281403 0.046030 -0.000342 2 6 0 -0.204625 0.771154 -1.254830 3 1 0 -0.674688 0.193394 -2.051917 4 1 0 -0.672881 1.751041 -1.151378 5 1 0 0.857428 0.918093 -1.511026 6 6 0 -0.202152 0.769634 1.254858 7 1 0 -0.669231 1.750248 1.153125 8 1 0 -0.672021 0.191528 2.051823 9 1 0 0.860401 0.914807 1.510009 10 6 0 -0.206878 -1.403060 -0.001365 11 1 0 -0.673984 -1.803765 0.899374 12 1 0 -0.679329 -1.802652 -0.899854 13 1 0 0.854710 -1.700066 -0.004834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.451014 0.000000 3 H 2.094122 1.090923 0.000000 4 H 2.094087 1.090937 1.799232 0.000000 5 H 2.083170 1.102354 1.779082 1.779043 0.000000 6 C 1.451003 2.509690 3.389705 2.640968 2.965613 7 H 2.094100 2.640593 3.563161 2.304505 3.181331 8 H 2.094071 3.389452 4.103741 3.562664 3.944744 9 H 2.083182 2.966353 3.945155 3.183272 3.021038 10 C 1.451005 2.509659 2.640506 3.389401 2.966407 11 H 2.094122 3.389853 3.563532 4.103928 3.945093 12 H 2.094060 2.641180 2.304662 3.562588 3.183961 13 H 2.083176 2.965065 3.180377 3.944393 3.020493 6 7 8 9 10 6 C 0.000000 7 H 1.090925 0.000000 8 H 1.090934 1.799243 0.000000 9 H 1.102359 1.779074 1.779048 0.000000 10 C 2.509724 3.389686 2.640956 2.965778 0.000000 11 H 2.640336 3.563063 2.304200 3.180856 1.090910 12 H 3.389267 4.103403 3.562191 3.944969 1.090947 13 H 2.967018 3.945622 3.184160 3.021976 1.102358 11 12 13 11 H 0.000000 12 H 1.799236 0.000000 13 H 1.779116 1.779006 0.000000 Stoichiometry C3H9N(1+,2) Framework group C1[X(C3H9N)] 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 7 0 0.000019 0.000025 -0.071952 2 6 0 -0.325856 -1.411832 0.004900 3 1 0 -1.292985 -1.600044 -0.463450 4 1 0 0.460149 -2.004712 -0.465030 5 1 0 -0.391315 -1.699774 1.066968 6 6 0 1.385651 0.423729 0.004900 7 1 0 2.032172 -0.319634 -0.463652 8 1 0 1.506053 1.400969 -0.464826 9 1 0 1.667846 0.510775 1.066967 10 6 0 -1.059791 0.988111 0.004900 11 1 0 -0.738893 1.920147 -0.462452 12 1 0 -1.965884 0.604195 -0.466024 13 1 0 -1.277303 1.187855 1.066966 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4232767 8.4227545 4.5790290 Standard basis: 6-31G(d,p) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 175 primitive gaussians, 105 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 136.9941845312 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= 105 RedAO= T EigKep= 6.97D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996428 0.000002 0.000003 0.084451 Ang= 9.69 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 Keep R1 and R2 ints in memory in canonical form, NReq=31957817. 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) = -174.209746198 A.U. after 10 cycles NFock= 10 Conv=0.32D-09 -V/T= 2.0102 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, 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 7 0.000047466 0.000000156 0.000005357 2 6 0.000067246 0.000153230 -0.000268522 3 1 -0.000036990 -0.000023527 0.000037156 4 1 -0.000038975 -0.000018816 0.000035457 5 1 -0.000007682 -0.000034216 0.000060487 6 6 0.000069729 0.000157596 0.000268641 7 1 -0.000036926 -0.000021073 -0.000037213 8 1 -0.000038463 -0.000020394 -0.000033830 9 1 -0.000009108 -0.000039422 -0.000067209 10 6 0.000068783 -0.000311025 0.000001993 11 1 -0.000037566 0.000041461 0.000001367 12 1 -0.000038999 0.000041367 -0.000002271 13 1 -0.000008516 0.000074663 -0.000001411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311025 RMS 0.000093569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154656 RMS 0.000051835 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= -3.75D-06 DEPred=-2.50D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-02 DXNew= 1.6457D+00 4.1185D-02 Trust test= 1.50D+00 RLast= 1.37D-02 DXMaxT set to 9.79D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00764 0.00766 0.00766 0.00956 0.07015 Eigenvalues --- 0.07340 0.07340 0.07665 0.07665 0.07665 Eigenvalues --- 0.14805 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.17057 0.24601 Eigenvalues --- 0.24602 0.32166 0.35223 0.35740 0.35745 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.38006 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.42449960D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45758 -0.49226 0.03468 Iteration 1 RMS(Cart)= 0.00038422 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74202 0.00015 0.00055 0.00015 0.00070 2.74272 R2 2.74200 0.00015 0.00055 0.00013 0.00068 2.74268 R3 2.74200 0.00015 0.00055 0.00014 0.00069 2.74269 R4 2.06155 0.00000 -0.00017 0.00017 0.00000 2.06155 R5 2.06157 0.00000 -0.00017 0.00018 0.00001 2.06159 R6 2.08315 -0.00003 -0.00027 0.00013 -0.00014 2.08300 R7 2.06155 0.00000 -0.00017 0.00017 0.00000 2.06155 R8 2.06157 0.00000 -0.00017 0.00018 0.00001 2.06158 R9 2.08316 -0.00003 -0.00027 0.00011 -0.00016 2.08300 R10 2.06152 0.00000 -0.00017 0.00018 0.00001 2.06153 R11 2.06159 0.00000 -0.00017 0.00018 0.00002 2.06161 R12 2.08315 -0.00003 -0.00027 0.00012 -0.00015 2.08300 A1 2.08954 0.00000 0.00010 -0.00005 0.00006 2.08960 A2 2.08949 0.00000 0.00009 -0.00006 0.00003 2.08953 A3 2.08960 0.00000 0.00009 -0.00002 0.00007 2.08967 A4 1.92221 -0.00005 -0.00025 -0.00023 -0.00048 1.92174 A5 1.92215 -0.00005 -0.00026 -0.00017 -0.00043 1.92172 A6 1.89497 -0.00007 -0.00009 -0.00035 -0.00044 1.89453 A7 1.93910 0.00003 -0.00015 0.00019 0.00004 1.93914 A8 1.89222 0.00007 0.00039 0.00029 0.00067 1.89289 A9 1.89214 0.00007 0.00038 0.00028 0.00067 1.89281 A10 1.92220 -0.00005 -0.00025 -0.00020 -0.00045 1.92175 A11 1.92214 -0.00004 -0.00027 -0.00015 -0.00042 1.92173 A12 1.89499 -0.00008 -0.00007 -0.00046 -0.00054 1.89445 A13 1.93912 0.00003 -0.00015 0.00018 0.00003 1.93916 A14 1.89220 0.00007 0.00038 0.00032 0.00070 1.89290 A15 1.89215 0.00007 0.00039 0.00031 0.00069 1.89284 A16 1.92224 -0.00005 -0.00025 -0.00018 -0.00043 1.92181 A17 1.92211 -0.00005 -0.00026 -0.00020 -0.00046 1.92165 A18 1.89498 -0.00008 -0.00009 -0.00041 -0.00050 1.89448 A19 1.93911 0.00003 -0.00015 0.00018 0.00003 1.93915 A20 1.89228 0.00007 0.00039 0.00031 0.00070 1.89298 A21 1.89207 0.00007 0.00038 0.00030 0.00068 1.89274 D1 -2.73544 0.00002 0.00113 -0.00053 0.00060 -2.73484 D2 -0.59085 -0.00001 0.00060 -0.00056 0.00003 -0.59082 D3 1.47838 0.00000 0.00086 -0.00053 0.00033 1.47871 D4 0.58911 0.00001 -0.00068 0.00021 -0.00047 0.58864 D5 2.73370 -0.00002 -0.00121 0.00018 -0.00103 2.73267 D6 -1.48025 -0.00001 -0.00095 0.00021 -0.00074 -1.48099 D7 0.58933 0.00001 -0.00073 0.00030 -0.00043 0.58890 D8 2.73393 -0.00002 -0.00127 0.00029 -0.00098 2.73295 D9 -1.48001 -0.00001 -0.00101 0.00030 -0.00070 -1.48071 D10 -2.73523 0.00002 0.00108 -0.00045 0.00063 -2.73460 D11 -0.59063 -0.00001 0.00054 -0.00046 0.00009 -0.59055 D12 1.47862 0.00000 0.00080 -0.00044 0.00036 1.47898 D13 -2.73653 0.00002 0.00108 -0.00034 0.00075 -2.73578 D14 -0.59194 -0.00001 0.00055 -0.00036 0.00019 -0.59174 D15 1.47719 0.00000 0.00081 -0.00037 0.00045 1.47764 D16 0.58802 0.00001 -0.00073 0.00041 -0.00032 0.58771 D17 2.73262 -0.00002 -0.00126 0.00039 -0.00087 2.73175 D18 -1.48144 -0.00001 -0.00100 0.00038 -0.00062 -1.48206 Item Value Threshold Converged? Maximum Force 0.000155 0.000015 NO RMS Force 0.000052 0.000010 NO Maximum Displacement 0.001179 0.000060 NO RMS Displacement 0.000384 0.000040 NO Predicted change in Energy=-4.637467D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.280779 0.046032 -0.000320 2 6 0 -0.204438 0.771344 -1.255156 3 1 0 -0.674808 0.193159 -2.051755 4 1 0 -0.673363 1.750872 -1.151273 5 1 0 0.857581 0.918381 -1.511117 6 6 0 -0.201946 0.769831 1.255210 7 1 0 -0.669338 1.750239 1.152913 8 1 0 -0.672436 0.191522 2.051671 9 1 0 0.860595 0.914714 1.510213 10 6 0 -0.206691 -1.403447 -0.001366 11 1 0 -0.674209 -1.803596 0.899411 12 1 0 -0.679692 -1.802428 -0.899848 13 1 0 0.854873 -1.700236 -0.004939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.451385 0.000000 3 H 2.094109 1.090925 0.000000 4 H 2.094110 1.090944 1.799261 0.000000 5 H 2.083114 1.102279 1.779453 1.779416 0.000000 6 C 1.451364 2.510368 3.390011 2.641181 2.966012 7 H 2.094098 2.640674 3.562923 2.304189 3.181277 8 H 2.094094 3.389737 4.103427 3.562362 3.944962 9 H 2.083040 2.966836 3.945342 3.183662 3.021334 10 C 1.451371 2.510321 2.640526 3.389661 2.966969 11 H 2.094141 3.390156 3.563203 4.103602 3.945400 12 H 2.094059 2.641290 2.304188 3.562190 3.184283 13 H 2.083069 2.965449 3.180303 3.944583 3.020883 6 7 8 9 10 6 C 0.000000 7 H 1.090926 0.000000 8 H 1.090941 1.799270 0.000000 9 H 1.102275 1.779456 1.779429 0.000000 10 C 2.510408 3.390005 2.641175 2.966116 0.000000 11 H 2.640484 3.562868 2.303954 3.180867 1.090913 12 H 3.389548 4.103093 3.561930 3.945090 1.090955 13 H 2.967503 3.945835 3.184504 3.022198 1.102277 11 12 13 11 H 0.000000 12 H 1.799267 0.000000 13 H 1.779501 1.779380 0.000000 Stoichiometry C3H9N(1+,2) Framework group C1[X(C3H9N)] 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 7 0 0.000031 0.000033 -0.071524 2 6 0 -0.386995 -1.396710 0.004896 3 1 0 -1.361343 -1.542079 -0.463754 4 1 0 0.372558 -2.022623 -0.465709 5 1 0 -0.464660 -1.681440 1.066929 6 6 0 1.403138 0.363225 0.004900 7 1 0 2.016197 -0.407774 -0.463968 8 1 0 1.565378 1.334102 -0.465449 9 1 0 1.688547 0.438032 1.066953 10 6 0 -1.016136 1.033495 0.004898 11 1 0 -0.654633 1.950338 -0.462869 12 1 0 -1.937626 0.688879 -0.466568 13 1 0 -1.224678 1.242275 1.066941 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4204049 8.4197626 4.5774384 Standard basis: 6-31G(d,p) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 175 primitive gaussians, 105 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 136.9751153951 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= 105 RedAO= T EigKep= 6.97D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999764 0.000000 -0.000002 0.021729 Ang= -2.49 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 Keep R1 and R2 ints in memory in canonical form, NReq=31957817. 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) = -174.209746992 A.U. after 8 cycles NFock= 8 Conv=0.98D-09 -V/T= 2.0102 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, 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 7 -0.000012145 0.000000140 -0.000010885 2 6 0.000002891 0.000006301 -0.000020100 3 1 0.000003199 0.000001696 0.000007543 4 1 0.000002321 -0.000008729 0.000004939 5 1 -0.000006325 -0.000000716 0.000009958 6 6 0.000002198 0.000013248 0.000013868 7 1 0.000003242 -0.000005736 -0.000001286 8 1 0.000002991 0.000000257 -0.000008844 9 1 -0.000002744 -0.000002704 0.000002986 10 6 0.000002284 -0.000020043 0.000000868 11 1 0.000004096 0.000007015 -0.000003324 12 1 0.000002191 0.000005719 0.000006350 13 1 -0.000004198 0.000003552 -0.000002073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020100 RMS 0.000007441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008694 RMS 0.000004594 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= -7.94D-07 DEPred=-4.64D-07 R= 1.71D+00 Trust test= 1.71D+00 RLast= 3.57D-03 DXMaxT set to 9.79D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00750 0.00766 0.00766 0.00914 0.06957 Eigenvalues --- 0.07347 0.07347 0.07669 0.07669 0.07676 Eigenvalues --- 0.13758 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16062 0.16946 0.24606 Eigenvalues --- 0.24618 0.32154 0.35254 0.35740 0.35790 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37239 0.38220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.02201 -0.01099 -0.01887 0.00785 Iteration 1 RMS(Cart)= 0.00017987 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74272 0.00000 0.00003 -0.00001 0.00001 2.74273 R2 2.74268 0.00001 0.00002 0.00002 0.00005 2.74273 R3 2.74269 0.00000 0.00003 0.00001 0.00003 2.74273 R4 2.06155 -0.00001 -0.00002 0.00000 -0.00002 2.06153 R5 2.06159 -0.00001 -0.00002 0.00000 -0.00002 2.06156 R6 2.08300 -0.00001 -0.00002 -0.00001 -0.00003 2.08297 R7 2.06155 -0.00001 -0.00002 0.00000 -0.00002 2.06153 R8 2.06158 -0.00001 -0.00002 0.00000 -0.00002 2.06156 R9 2.08300 0.00000 -0.00002 0.00001 -0.00001 2.08299 R10 2.06153 -0.00001 -0.00002 0.00000 -0.00002 2.06151 R11 2.06161 -0.00001 -0.00002 0.00000 -0.00002 2.06158 R12 2.08300 -0.00001 -0.00002 0.00000 -0.00002 2.08298 A1 2.08960 0.00000 -0.00001 -0.00001 -0.00001 2.08959 A2 2.08953 0.00000 -0.00001 0.00002 0.00001 2.08954 A3 2.08967 0.00000 -0.00001 -0.00002 -0.00003 2.08965 A4 1.92174 0.00000 -0.00003 0.00003 0.00000 1.92173 A5 1.92172 -0.00001 -0.00003 -0.00003 -0.00006 1.92166 A6 1.89453 -0.00001 0.00000 -0.00007 -0.00007 1.89445 A7 1.93914 0.00001 0.00000 0.00003 0.00003 1.93917 A8 1.89289 0.00001 0.00004 0.00003 0.00007 1.89296 A9 1.89281 0.00000 0.00004 0.00000 0.00003 1.89284 A10 1.92175 0.00000 -0.00003 0.00003 -0.00001 1.92174 A11 1.92173 -0.00001 -0.00003 -0.00003 -0.00006 1.92166 A12 1.89445 0.00000 0.00000 0.00002 0.00001 1.89446 A13 1.93916 0.00000 0.00000 0.00002 0.00002 1.93917 A14 1.89290 0.00000 0.00004 0.00000 0.00004 1.89294 A15 1.89284 0.00000 0.00004 -0.00003 0.00000 1.89284 A16 1.92181 -0.00001 -0.00003 -0.00001 -0.00004 1.92177 A17 1.92165 0.00000 -0.00003 0.00001 -0.00002 1.92163 A18 1.89448 0.00000 0.00000 -0.00002 -0.00003 1.89446 A19 1.93915 0.00000 0.00000 0.00002 0.00003 1.93917 A20 1.89298 0.00000 0.00004 0.00000 0.00004 1.89302 A21 1.89274 0.00000 0.00003 0.00000 0.00003 1.89277 D1 -2.73484 0.00000 -0.00005 -0.00022 -0.00028 -2.73511 D2 -0.59082 0.00000 -0.00010 -0.00018 -0.00028 -0.59109 D3 1.47871 0.00000 -0.00008 -0.00024 -0.00032 1.47840 D4 0.58864 0.00000 0.00009 -0.00020 -0.00011 0.58854 D5 2.73267 0.00000 0.00005 -0.00015 -0.00011 2.73256 D6 -1.48099 0.00000 0.00007 -0.00021 -0.00014 -1.48114 D7 0.58890 0.00000 0.00009 -0.00016 -0.00007 0.58883 D8 2.73295 0.00000 0.00005 -0.00014 -0.00010 2.73286 D9 -1.48071 0.00000 0.00007 -0.00019 -0.00012 -1.48083 D10 -2.73460 0.00000 -0.00006 -0.00018 -0.00024 -2.73484 D11 -0.59055 0.00000 -0.00010 -0.00016 -0.00026 -0.59081 D12 1.47898 0.00000 -0.00008 -0.00021 -0.00029 1.47869 D13 -2.73578 0.00000 -0.00005 -0.00027 -0.00033 -2.73611 D14 -0.59174 0.00000 -0.00010 -0.00024 -0.00034 -0.59208 D15 1.47764 0.00000 -0.00007 -0.00025 -0.00033 1.47731 D16 0.58771 0.00000 0.00009 -0.00025 -0.00016 0.58755 D17 2.73175 0.00000 0.00005 -0.00022 -0.00017 2.73158 D18 -1.48206 0.00000 0.00007 -0.00023 -0.00016 -1.48222 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000463 0.000060 NO RMS Displacement 0.000180 0.000040 NO Predicted change in Energy=-6.406304D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.280854 0.046031 -0.000345 2 6 0 -0.204438 0.771349 -1.255182 3 1 0 -0.674612 0.193095 -2.051832 4 1 0 -0.673523 1.750788 -1.151313 5 1 0 0.857601 0.918526 -1.510907 6 6 0 -0.201947 0.769842 1.255203 7 1 0 -0.669174 1.750313 1.152873 8 1 0 -0.672590 0.191583 2.051593 9 1 0 0.860598 0.914515 1.510277 10 6 0 -0.206698 -1.403462 -0.001366 11 1 0 -0.673989 -1.803557 0.899540 12 1 0 -0.679904 -1.802466 -0.899713 13 1 0 0.854877 -1.700170 -0.005184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.451393 0.000000 3 H 2.094104 1.090913 0.000000 4 H 2.094066 1.090931 1.799262 0.000000 5 H 2.083056 1.102263 1.779474 1.779412 0.000000 6 C 1.451388 2.510387 3.390063 2.641204 2.965824 7 H 2.094107 2.640660 3.563018 2.304191 3.180981 8 H 2.094061 3.389699 4.103426 3.562265 3.944786 9 H 2.083064 2.966911 3.945369 3.183856 3.021188 10 C 1.451389 2.510351 2.640521 3.389631 2.966997 11 H 2.094117 3.390199 3.563316 4.103581 3.945346 12 H 2.094049 2.641391 2.304272 3.562156 3.184536 13 H 2.083057 2.965307 3.180025 3.944456 3.020724 6 7 8 9 10 6 C 0.000000 7 H 1.090916 0.000000 8 H 1.090929 1.799263 0.000000 9 H 1.102268 1.779466 1.779416 0.000000 10 C 2.510425 3.390051 2.641186 2.966007 0.000000 11 H 2.640398 3.562892 2.303869 3.180546 1.090903 12 H 3.389523 4.103104 3.561810 3.945020 1.090943 13 H 2.967559 3.945841 3.184685 3.022124 1.102266 11 12 13 11 H 0.000000 12 H 1.799264 0.000000 13 H 1.779507 1.779382 0.000000 Stoichiometry C3H9N(1+,2) Framework group C1[X(C3H9N)] 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 7 0 0.000019 0.000023 -0.071584 2 6 0 -0.341414 -1.408563 0.004909 3 1 0 -1.310608 -1.585505 -0.463541 4 1 0 0.438003 -2.009413 -0.465856 5 1 0 -0.409517 -1.695593 1.066963 6 6 0 1.390603 0.408622 0.004910 7 1 0 2.028416 -0.342116 -0.463796 8 1 0 1.521196 1.384173 -0.465592 9 1 0 1.673330 0.492858 1.066967 10 6 0 -1.049186 0.999947 0.004910 11 1 0 -0.717539 1.928110 -0.462630 12 1 0 -1.958917 0.625683 -0.466760 13 1 0 -1.264510 1.201606 1.066964 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4203180 8.4197364 4.5774171 Standard basis: 6-31G(d,p) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 175 primitive gaussians, 105 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 136.9749125955 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= 105 RedAO= T EigKep= 6.97D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 0.000000 -0.000001 -0.016248 Ang= 1.86 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 Keep R1 and R2 ints in memory in canonical form, NReq=31957817. 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) = -174.209746855 A.U. after 8 cycles NFock= 8 Conv=0.30D-09 -V/T= 2.0102 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, 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 7 -0.000001405 0.000000010 0.000006461 2 6 -0.000002885 -0.000005123 0.000000205 3 1 0.000002271 0.000000082 0.000001051 4 1 -0.000001220 0.000002050 -0.000001457 5 1 0.000001094 0.000003536 -0.000002508 6 6 -0.000000098 0.000001972 -0.000003272 7 1 0.000002486 -0.000001932 -0.000001883 8 1 -0.000000499 -0.000000079 0.000001335 9 1 -0.000000312 -0.000002317 -0.000001390 10 6 -0.000001695 0.000002213 0.000006327 11 1 0.000002315 0.000000146 -0.000001215 12 1 -0.000000500 0.000000046 -0.000001150 13 1 0.000000446 -0.000000603 -0.000002507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006461 RMS 0.000002337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005681 RMS 0.000001842 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= 1.37D-07 DEPred=-6.41D-09 R=-2.14D+01 Trust test=-2.14D+01 RLast= 9.87D-04 DXMaxT set to 4.89D-01 ITU= -1 0 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00766 0.00781 0.00935 0.07090 Eigenvalues --- 0.07347 0.07362 0.07589 0.07669 0.07860 Eigenvalues --- 0.14531 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16833 0.18980 0.24603 Eigenvalues --- 0.25113 0.32974 0.35160 0.35740 0.36538 Eigenvalues --- 0.37195 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37804 0.41644 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.31159 -0.30891 -0.00123 -0.00316 0.00172 Iteration 1 RMS(Cart)= 0.00025762 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74273 0.00000 0.00001 0.00002 0.00002 2.74276 R2 2.74273 -0.00001 0.00002 -0.00001 0.00001 2.74273 R3 2.74273 0.00000 0.00001 0.00000 0.00002 2.74274 R4 2.06153 0.00000 -0.00001 -0.00001 -0.00002 2.06151 R5 2.06156 0.00000 -0.00001 0.00001 0.00000 2.06156 R6 2.08297 0.00000 -0.00001 0.00001 -0.00001 2.08297 R7 2.06153 0.00000 -0.00001 -0.00001 -0.00002 2.06151 R8 2.06156 0.00000 -0.00001 0.00001 -0.00001 2.06155 R9 2.08299 0.00000 -0.00001 0.00000 -0.00001 2.08297 R10 2.06151 0.00000 -0.00001 -0.00001 -0.00002 2.06149 R11 2.06158 0.00000 -0.00001 0.00001 -0.00001 2.06158 R12 2.08298 0.00000 -0.00001 0.00000 -0.00001 2.08297 A1 2.08959 0.00000 -0.00001 0.00000 -0.00001 2.08958 A2 2.08954 0.00000 0.00000 0.00000 0.00000 2.08954 A3 2.08965 0.00000 -0.00001 0.00000 -0.00001 2.08964 A4 1.92173 0.00000 -0.00001 0.00000 -0.00001 1.92173 A5 1.92166 0.00000 -0.00002 0.00001 -0.00002 1.92164 A6 1.89445 0.00000 -0.00002 0.00001 -0.00001 1.89445 A7 1.93917 0.00000 0.00001 0.00000 0.00001 1.93919 A8 1.89296 0.00000 0.00003 0.00000 0.00002 1.89298 A9 1.89284 0.00000 0.00002 -0.00002 -0.00001 1.89283 A10 1.92174 0.00000 -0.00001 -0.00001 -0.00002 1.92172 A11 1.92166 0.00000 -0.00003 0.00000 -0.00002 1.92164 A12 1.89446 0.00000 0.00000 -0.00003 -0.00002 1.89444 A13 1.93917 0.00000 0.00001 0.00002 0.00002 1.93920 A14 1.89294 0.00000 0.00002 0.00002 0.00003 1.89297 A15 1.89284 0.00000 0.00001 0.00000 0.00001 1.89285 A16 1.92177 0.00000 -0.00002 0.00002 0.00000 1.92177 A17 1.92163 0.00000 -0.00001 -0.00002 -0.00003 1.92160 A18 1.89446 0.00000 -0.00001 -0.00001 -0.00001 1.89444 A19 1.93917 0.00000 0.00001 0.00001 0.00002 1.93919 A20 1.89302 0.00000 0.00002 0.00001 0.00003 1.89305 A21 1.89277 0.00000 0.00002 -0.00001 0.00000 1.89277 D1 -2.73511 0.00000 -0.00010 -0.00029 -0.00039 -2.73551 D2 -0.59109 0.00000 -0.00011 -0.00028 -0.00039 -0.59149 D3 1.47840 0.00000 -0.00012 -0.00030 -0.00042 1.47798 D4 0.58854 0.00000 -0.00001 -0.00029 -0.00030 0.58824 D5 2.73256 0.00000 -0.00002 -0.00028 -0.00029 2.73227 D6 -1.48114 0.00000 -0.00003 -0.00029 -0.00032 -1.48145 D7 0.58883 0.00000 0.00000 -0.00026 -0.00025 0.58857 D8 2.73286 0.00000 -0.00001 -0.00024 -0.00025 2.73260 D9 -1.48083 0.00000 -0.00002 -0.00025 -0.00027 -1.48110 D10 -2.73484 0.00000 -0.00009 -0.00026 -0.00035 -2.73519 D11 -0.59081 0.00000 -0.00011 -0.00025 -0.00035 -0.59116 D12 1.47869 0.00000 -0.00011 -0.00026 -0.00037 1.47832 D13 -2.73611 0.00000 -0.00012 -0.00020 -0.00031 -2.73642 D14 -0.59208 0.00000 -0.00013 -0.00019 -0.00031 -0.59240 D15 1.47731 0.00000 -0.00012 -0.00022 -0.00034 1.47697 D16 0.58755 0.00000 -0.00003 -0.00019 -0.00022 0.58734 D17 2.73158 0.00000 -0.00004 -0.00018 -0.00022 2.73136 D18 -1.48222 0.00000 -0.00003 -0.00021 -0.00024 -1.48246 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000600 0.000060 NO RMS Displacement 0.000258 0.000040 NO Predicted change in Energy=-3.962398D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.280900 0.046029 -0.000340 2 6 0 -0.204447 0.771349 -1.255187 3 1 0 -0.674305 0.192948 -2.051903 4 1 0 -0.673827 1.750655 -1.151407 5 1 0 0.857599 0.918833 -1.510693 6 6 0 -0.201939 0.769846 1.255206 7 1 0 -0.668879 1.750433 1.152779 8 1 0 -0.672843 0.191721 2.051535 9 1 0 0.860618 0.914198 1.510388 10 6 0 -0.206708 -1.403470 -0.001355 11 1 0 -0.673741 -1.803555 0.899679 12 1 0 -0.680155 -1.802467 -0.899574 13 1 0 0.854873 -1.700135 -0.005484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.451405 0.000000 3 H 2.094102 1.090904 0.000000 4 H 2.094062 1.090929 1.799261 0.000000 5 H 2.083059 1.102259 1.779479 1.779404 0.000000 6 C 1.451393 2.510395 3.390119 2.641298 2.965639 7 H 2.094088 2.640569 3.563113 2.304192 3.180531 8 H 2.094048 3.389657 4.103438 3.562179 3.944669 9 H 2.083045 2.967014 3.945390 3.184233 3.021087 10 C 1.451397 2.510366 2.640444 3.389591 2.967144 11 H 2.094115 3.390253 3.563405 4.103579 3.945414 12 H 2.094031 2.641456 2.304252 3.562041 3.184906 13 H 2.083050 2.965156 3.179619 3.944365 3.020705 6 7 8 9 10 6 C 0.000000 7 H 1.090906 0.000000 8 H 1.090926 1.799267 0.000000 9 H 1.102262 1.779476 1.779414 0.000000 10 C 2.510432 3.390093 2.641263 2.965827 0.000000 11 H 2.640338 3.562993 2.303888 3.180157 1.090893 12 H 3.389478 4.103094 3.561725 3.944891 1.090940 13 H 2.967658 3.945861 3.185022 3.022025 1.102261 11 12 13 11 H 0.000000 12 H 1.799265 0.000000 13 H 1.779515 1.779375 0.000000 Stoichiometry C3H9N(1+,2) Framework group C1[X(C3H9N)] 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 7 0 0.000019 0.000026 -0.071620 2 6 0 -0.301104 -1.417734 0.004915 3 1 0 -1.265015 -1.622198 -0.463212 4 1 0 0.494968 -1.996087 -0.466151 5 1 0 -0.360611 -1.706632 1.066975 6 6 0 1.378387 0.448115 0.004916 7 1 0 2.037370 -0.284277 -0.463505 8 1 0 1.481157 1.426858 -0.465848 9 1 0 1.658439 0.540678 1.066983 10 6 0 -1.077278 0.969627 0.004916 11 1 0 -0.772150 1.906958 -0.462370 12 1 0 -1.975878 0.569659 -0.466988 13 1 0 -1.298435 1.164804 1.066978 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4202597 8.4197506 4.5774100 Standard basis: 6-31G(d,p) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 175 primitive gaussians, 105 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 136.9748464792 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= 105 RedAO= T EigKep= 6.97D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.000000 -0.000002 -0.014261 Ang= 1.63 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 Keep R1 and R2 ints in memory in canonical form, NReq=31957817. 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) = -174.209746373 A.U. after 8 cycles NFock= 8 Conv=0.22D-09 -V/T= 2.0102 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, 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 7 0.000004842 0.000000089 0.000004828 2 6 -0.000003759 -0.000013240 0.000009892 3 1 0.000000201 -0.000000649 -0.000003445 4 1 -0.000002927 0.000005011 -0.000001808 5 1 0.000003114 0.000004782 -0.000004043 6 6 -0.000001353 -0.000002144 -0.000013954 7 1 0.000000996 0.000003070 0.000001304 8 1 -0.000001742 0.000000335 0.000006427 9 1 0.000002479 -0.000001648 0.000000340 10 6 -0.000002950 0.000014101 0.000004685 11 1 0.000000501 -0.000003280 0.000001488 12 1 -0.000001987 -0.000004049 -0.000003104 13 1 0.000002584 -0.000002378 -0.000002609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014101 RMS 0.000005040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005826 RMS 0.000002842 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= 4.82D-07 DEPred=-3.96D-09 R=-1.22D+02 Trust test=-1.22D+02 RLast= 1.35D-03 DXMaxT set to 2.45D-01 ITU= -1 -1 0 1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00766 0.00785 0.01002 0.07064 Eigenvalues --- 0.07347 0.07378 0.07534 0.07673 0.07931 Eigenvalues --- 0.15440 0.15988 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16394 0.18547 0.21118 0.24613 Eigenvalues --- 0.25608 0.34820 0.35734 0.36227 0.36814 Eigenvalues --- 0.37178 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37256 0.39964 0.62652 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.07274214D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.22822 1.50993 -1.75343 0.01656 -0.00128 Iteration 1 RMS(Cart)= 0.00112334 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74276 0.00000 0.00002 0.00006 0.00008 2.74284 R2 2.74273 -0.00001 0.00007 -0.00004 0.00004 2.74277 R3 2.74274 0.00000 0.00005 0.00001 0.00006 2.74280 R4 2.06151 0.00000 -0.00004 -0.00003 -0.00008 2.06143 R5 2.06156 0.00001 -0.00004 0.00002 -0.00002 2.06154 R6 2.08297 0.00001 -0.00005 0.00002 -0.00003 2.08294 R7 2.06151 0.00000 -0.00004 -0.00004 -0.00008 2.06144 R8 2.06155 0.00001 -0.00004 0.00002 -0.00002 2.06153 R9 2.08297 0.00000 -0.00002 -0.00002 -0.00004 2.08293 R10 2.06149 0.00000 -0.00004 -0.00003 -0.00007 2.06142 R11 2.06158 0.00001 -0.00004 0.00001 -0.00003 2.06155 R12 2.08297 0.00000 -0.00004 0.00000 -0.00004 2.08294 A1 2.08958 0.00000 -0.00002 -0.00001 -0.00003 2.08955 A2 2.08954 0.00000 0.00002 -0.00002 0.00000 2.08953 A3 2.08964 0.00000 -0.00005 0.00002 -0.00002 2.08962 A4 1.92173 0.00000 0.00000 -0.00001 -0.00001 1.92171 A5 1.92164 0.00000 -0.00010 0.00001 -0.00009 1.92156 A6 1.89445 0.00001 -0.00012 0.00008 -0.00003 1.89441 A7 1.93919 0.00000 0.00006 0.00001 0.00007 1.93926 A8 1.89298 0.00000 0.00012 -0.00001 0.00011 1.89309 A9 1.89283 0.00000 0.00004 -0.00008 -0.00004 1.89280 A10 1.92172 0.00000 -0.00001 -0.00006 -0.00007 1.92165 A11 1.92164 0.00000 -0.00011 0.00002 -0.00009 1.92155 A12 1.89444 0.00000 0.00002 -0.00010 -0.00008 1.89436 A13 1.93920 0.00000 0.00004 0.00006 0.00010 1.93929 A14 1.89297 0.00000 0.00006 0.00007 0.00013 1.89310 A15 1.89285 0.00000 0.00000 0.00001 0.00001 1.89286 A16 1.92177 0.00000 -0.00007 0.00006 -0.00001 1.92175 A17 1.92160 0.00000 -0.00004 -0.00009 -0.00013 1.92147 A18 1.89444 0.00000 -0.00004 -0.00001 -0.00005 1.89439 A19 1.93919 0.00000 0.00005 0.00003 0.00008 1.93927 A20 1.89305 0.00000 0.00006 0.00006 0.00012 1.89317 A21 1.89277 0.00000 0.00005 -0.00005 -0.00001 1.89277 D1 -2.73551 0.00000 -0.00058 -0.00111 -0.00169 -2.73719 D2 -0.59149 0.00000 -0.00057 -0.00110 -0.00167 -0.59315 D3 1.47798 0.00000 -0.00064 -0.00114 -0.00178 1.47619 D4 0.58824 0.00000 -0.00025 -0.00107 -0.00132 0.58693 D5 2.73227 0.00000 -0.00024 -0.00106 -0.00130 2.73097 D6 -1.48145 0.00000 -0.00032 -0.00110 -0.00142 -1.48287 D7 0.58857 0.00000 -0.00018 -0.00096 -0.00114 0.58744 D8 2.73260 0.00000 -0.00021 -0.00091 -0.00113 2.73148 D9 -1.48110 0.00000 -0.00026 -0.00095 -0.00121 -1.48231 D10 -2.73519 0.00000 -0.00050 -0.00100 -0.00150 -2.73669 D11 -0.59116 0.00000 -0.00053 -0.00096 -0.00149 -0.59265 D12 1.47832 0.00000 -0.00059 -0.00099 -0.00158 1.47675 D13 -2.73642 0.00000 -0.00064 -0.00072 -0.00137 -2.73779 D14 -0.59240 0.00000 -0.00066 -0.00070 -0.00136 -0.59376 D15 1.47697 0.00000 -0.00065 -0.00082 -0.00147 1.47550 D16 0.58734 0.00000 -0.00032 -0.00068 -0.00100 0.58634 D17 2.73136 0.00000 -0.00033 -0.00065 -0.00099 2.73037 D18 -1.48246 0.00000 -0.00033 -0.00078 -0.00110 -1.48356 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.002569 0.000060 NO RMS Displacement 0.001123 0.000040 NO Predicted change in Energy=-2.117709D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.281072 0.046022 -0.000327 2 6 0 -0.204482 0.771350 -1.255211 3 1 0 -0.672967 0.192316 -2.052220 4 1 0 -0.675147 1.750067 -1.151803 5 1 0 0.857585 0.920183 -1.509777 6 6 0 -0.201904 0.769865 1.255212 7 1 0 -0.667596 1.750959 1.152376 8 1 0 -0.673944 0.192315 2.051267 9 1 0 0.860690 0.912838 1.510912 10 6 0 -0.206751 -1.403503 -0.001311 11 1 0 -0.672647 -1.803528 0.900290 12 1 0 -0.681262 -1.802482 -0.898958 13 1 0 0.854845 -1.700015 -0.006807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.451448 0.000000 3 H 2.094099 1.090863 0.000000 4 H 2.094030 1.090920 1.799262 0.000000 5 H 2.083059 1.102244 1.779501 1.779359 0.000000 6 C 1.451411 2.510425 3.390364 2.641680 2.964840 7 H 2.094024 2.640187 3.563542 2.304192 3.178589 8 H 2.093989 3.389465 4.103488 3.561777 3.944161 9 H 2.082987 2.967499 3.945525 3.185875 3.020699 10 C 1.451429 2.510429 2.640118 3.389399 2.967793 11 H 2.094105 3.390481 3.563806 4.103551 3.945711 12 H 2.093957 2.641750 2.304192 3.561540 3.186542 13 H 2.083025 2.964512 3.177868 3.943977 3.020656 6 7 8 9 10 6 C 0.000000 7 H 1.090866 0.000000 8 H 1.090913 1.799282 0.000000 9 H 1.102239 1.779509 1.779393 0.000000 10 C 2.510458 3.390280 2.641587 2.965078 0.000000 11 H 2.640061 3.563418 2.303940 3.178463 1.090855 12 H 3.389277 4.103059 3.561333 3.944370 1.090924 13 H 2.968117 3.945979 3.186499 3.021673 1.102242 11 12 13 11 H 0.000000 12 H 1.799269 0.000000 13 H 1.779543 1.779343 0.000000 Stoichiometry C3H9N(1+,2) Framework group C1[X(C3H9N)] 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 7 0 0.000007 0.000038 -0.071755 2 6 0 0.125575 -1.443934 0.004934 3 1 0 -0.737468 -1.920707 -0.461785 4 1 0 1.055034 -1.764988 -0.467437 5 1 0 0.154587 -1.737328 1.067017 6 6 0 1.187723 0.830725 0.004940 7 1 0 2.031974 0.321843 -0.462251 8 1 0 1.000886 1.796377 -0.466970 9 1 0 1.427592 1.002030 1.067036 10 6 0 -1.313296 0.613226 0.004938 11 1 0 -1.294601 1.599281 -0.461227 12 1 0 -2.055883 -0.030986 -0.467998 13 1 0 -1.582180 0.734110 1.067024 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4200626 8.4197850 4.5773808 Standard basis: 6-31G(d,p) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 175 primitive gaussians, 105 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 136.9746504781 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= 105 RedAO= T EigKep= 6.97D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989066 0.000003 -0.000010 -0.147472 Ang= 16.96 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 Keep R1 and R2 ints in memory in canonical form, NReq=31957817. 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) = -174.209745969 A.U. after 8 cycles NFock= 8 Conv=0.81D-09 -V/T= 2.0102 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, 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 7 0.000027155 -0.000000944 -0.000013285 2 6 -0.000001374 -0.000039029 0.000045288 3 1 -0.000008706 -0.000002782 -0.000020820 4 1 -0.000011035 0.000017587 -0.000006380 5 1 0.000009907 0.000007766 0.000000569 6 6 -0.000005900 -0.000018498 -0.000055735 7 1 -0.000005568 0.000022452 0.000015058 8 1 -0.000009358 -0.000001004 0.000021920 9 1 0.000013313 0.000001585 0.000015619 10 6 -0.000004546 0.000059710 0.000000370 11 1 -0.000006192 -0.000015535 0.000013811 12 1 -0.000009190 -0.000020502 -0.000011759 13 1 0.000011496 -0.000010804 -0.000004657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059710 RMS 0.000020157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024959 RMS 0.000011262 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= 4.04D-07 DEPred=-2.12D-08 R=-1.91D+01 Trust test=-1.91D+01 RLast= 5.87D-03 DXMaxT set to 1.22D-01 ITU= -1 -1 -1 0 1 1 1 1 1 0 Eigenvalues --- -0.02234 0.00069 0.00765 0.00802 0.02488 Eigenvalues --- 0.07140 0.07349 0.07385 0.07556 0.07676 Eigenvalues --- 0.09111 0.15760 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16080 0.17264 0.20435 0.24393 Eigenvalues --- 0.24715 0.31295 0.34984 0.35741 0.36291 Eigenvalues --- 0.36880 0.37171 0.37230 0.37230 0.37231 Eigenvalues --- 0.37233 0.37250 0.62312 Use linear search instead of GDIIS. RFO step: Lambda=-2.23360879D-02 EMin=-2.23360134D-02 I= 1 Eig= -2.23D-02 Dot1= 1.23D-05 I= 1 Stepn= 3.06D-01 RXN= 3.06D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.23D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.06D-01 in eigenvector direction(s). Step.Grad= 1.31D-06. Skip linear search -- no minimum in search direction. Maximum step size ( 0.122) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.05765235 RMS(Int)= 0.00328786 Iteration 2 RMS(Cart)= 0.00314423 RMS(Int)= 0.00126129 Iteration 3 RMS(Cart)= 0.00000655 RMS(Int)= 0.00126127 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00126127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74284 -0.00002 0.00000 -0.04721 -0.04721 2.69563 R2 2.74277 0.00000 0.00000 0.04308 0.04308 2.78585 R3 2.74280 -0.00001 0.00000 0.00087 0.00087 2.74367 R4 2.06143 0.00002 0.00000 0.02165 0.02165 2.08308 R5 2.06154 0.00002 0.00000 0.00273 0.00273 2.06427 R6 2.08294 0.00001 0.00000 -0.01088 -0.01088 2.07206 R7 2.06144 0.00002 0.00000 0.02680 0.02680 2.08824 R8 2.06153 0.00002 0.00000 0.00627 0.00627 2.06780 R9 2.08293 0.00002 0.00000 0.02658 0.02658 2.10951 R10 2.06142 0.00002 0.00000 0.02261 0.02261 2.08403 R11 2.06155 0.00002 0.00000 0.00777 0.00777 2.06932 R12 2.08294 0.00001 0.00000 0.00965 0.00965 2.09259 A1 2.08955 0.00000 0.00000 0.00606 0.00532 2.09487 A2 2.08953 0.00000 0.00000 0.02578 0.02511 2.11465 A3 2.08962 0.00000 0.00000 -0.02046 -0.02131 2.06831 A4 1.92171 0.00001 0.00000 0.04505 0.04546 1.96717 A5 1.92156 0.00001 0.00000 -0.02864 -0.02931 1.89224 A6 1.89441 0.00000 0.00000 -0.07005 -0.07053 1.82388 A7 1.93926 -0.00001 0.00000 -0.00679 -0.00661 1.93265 A8 1.89309 0.00000 0.00000 0.04503 0.04574 1.93883 A9 1.89280 -0.00001 0.00000 0.01427 0.01231 1.90511 A10 1.92165 0.00002 0.00000 0.08284 0.08010 2.00175 A11 1.92155 0.00001 0.00000 -0.03066 -0.02984 1.89171 A12 1.89436 0.00001 0.00000 0.08474 0.08196 1.97633 A13 1.93929 -0.00002 0.00000 -0.04551 -0.04483 1.89446 A14 1.89310 -0.00001 0.00000 -0.03208 -0.03735 1.85576 A15 1.89286 -0.00001 0.00000 -0.05833 -0.05751 1.83535 A16 1.92175 0.00001 0.00000 -0.02186 -0.02172 1.90003 A17 1.92147 0.00002 0.00000 0.05325 0.05285 1.97432 A18 1.89439 0.00001 0.00000 0.01837 0.01783 1.91222 A19 1.93927 -0.00001 0.00000 -0.02231 -0.02208 1.91719 A20 1.89317 -0.00001 0.00000 -0.01774 -0.01771 1.87546 A21 1.89277 -0.00001 0.00000 -0.00967 -0.01068 1.88209 D1 -2.73719 0.00000 0.00000 0.03154 0.03183 -2.70537 D2 -0.59315 0.00000 0.00000 0.03401 0.03360 -0.55956 D3 1.47619 0.00000 0.00000 -0.00729 -0.00564 1.47056 D4 0.58693 0.00000 0.00000 -0.03728 -0.03801 0.54892 D5 2.73097 0.00000 0.00000 -0.03481 -0.03624 2.69473 D6 -1.48287 -0.00001 0.00000 -0.07611 -0.07547 -1.55834 D7 0.58744 0.00000 0.00000 -0.02938 -0.02673 0.56070 D8 2.73148 0.00000 0.00000 -0.05163 -0.05112 2.68036 D9 -1.48231 -0.00001 0.00000 -0.08942 -0.09124 -1.57355 D10 -2.73669 0.00000 0.00000 0.04432 0.04608 -2.69062 D11 -0.59265 0.00000 0.00000 0.02207 0.02169 -0.57096 D12 1.47675 0.00000 0.00000 -0.01572 -0.01843 1.45831 D13 -2.73779 0.00000 0.00000 -0.02123 -0.02121 -2.75900 D14 -0.59376 0.00000 0.00000 -0.02822 -0.02876 -0.62252 D15 1.47550 0.00000 0.00000 0.00199 0.00234 1.47784 D16 0.58634 0.00000 0.00000 -0.09285 -0.09272 0.49362 D17 2.73037 0.00000 0.00000 -0.09984 -0.10027 2.63010 D18 -1.48356 0.00000 0.00000 -0.06963 -0.06917 -1.55273 Item Value Threshold Converged? Maximum Force 0.000025 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.182212 0.000060 NO RMS Displacement 0.057621 0.000040 NO Predicted change in Energy=-1.077354D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.246268 0.049852 -0.048685 2 6 0 -0.206304 0.764086 -1.282815 3 1 0 -0.677530 0.209646 -2.110855 4 1 0 -0.693724 1.730885 -1.137986 5 1 0 0.861633 0.924444 -1.472769 6 6 0 -0.191559 0.782180 1.229593 7 1 0 -0.661448 1.782141 1.209203 8 1 0 -0.689925 0.179003 1.994547 9 1 0 0.848200 0.931677 1.607334 10 6 0 -0.200804 -1.401013 -0.018539 11 1 0 -0.628559 -1.751409 0.935644 12 1 0 -0.731203 -1.865323 -0.856509 13 1 0 0.852839 -1.739783 -0.054521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.426466 0.000000 3 H 2.112834 1.102320 0.000000 4 H 2.052479 1.092362 1.805798 0.000000 5 H 2.005087 1.096488 1.813039 1.783693 0.000000 6 C 1.474209 2.512516 3.423822 2.599547 2.903828 7 H 2.180707 2.730155 3.673661 2.347971 3.201311 8 H 2.094829 3.364121 4.105536 3.495872 3.871085 9 H 2.172067 3.081075 4.083395 3.248545 3.080141 10 C 1.451890 2.507205 2.683147 3.362279 2.941311 11 H 2.087963 3.380469 3.623437 4.053463 3.896321 12 H 2.134394 2.714967 2.425235 3.607402 3.271041 13 H 2.100205 2.983261 3.220375 3.951113 3.018214 6 7 8 9 10 6 C 0.000000 7 H 1.105049 0.000000 8 H 1.094233 1.785393 0.000000 9 H 1.116305 1.777873 1.755642 0.000000 10 C 2.514806 3.442675 2.605418 3.030729 0.000000 11 H 2.587749 3.544276 2.202620 3.135432 1.102822 12 H 3.413548 4.192378 3.508489 4.048240 1.095034 13 H 3.016623 4.036584 3.203208 3.146186 1.107350 11 12 13 11 H 0.000000 12 H 1.798701 0.000000 13 H 1.781881 1.779925 0.000000 Stoichiometry C3H9N(1+,2) Framework group C1[X(C3H9N)] 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 7 0 -0.020678 -0.021494 -0.044962 2 6 0 -0.460135 -1.377632 0.005752 3 1 0 -1.449613 -1.521991 -0.458146 4 1 0 0.290953 -2.002320 -0.483009 5 1 0 -0.487064 -1.617701 1.075297 6 6 0 1.419736 0.289332 -0.001528 7 1 0 2.070299 -0.470406 -0.471313 8 1 0 1.581681 1.246463 -0.506524 9 1 0 1.807370 0.436857 1.034866 10 6 0 -0.968362 1.077516 0.000371 11 1 0 -0.496215 1.973695 -0.435699 12 1 0 -1.905330 0.859170 -0.522619 13 1 0 -1.214762 1.311399 1.054320 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4367583 8.3198211 4.5500892 Standard basis: 6-31G(d,p) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 175 primitive gaussians, 105 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 136.6016704161 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= 105 RedAO= T EigKep= 6.95D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979730 0.002930 -0.001368 0.200299 Ang= 23.11 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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=31957817. 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) = -174.205331573 A.U. after 14 cycles NFock= 14 Conv=0.56D-09 -V/T= 2.0107 = 0.0000 = 0.0000 = 0.5000 = 0.7545 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7545, 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 7 -0.005352194 -0.001886671 0.022321512 2 6 -0.004348615 0.005991575 -0.006870384 3 1 0.005604855 0.001258328 0.006447926 4 1 0.001971859 0.001093858 -0.003566568 5 1 0.002910121 0.003798674 -0.008796838 6 6 0.001073046 0.000561063 0.010417334 7 1 0.002302569 -0.009033659 -0.009832334 8 1 -0.000615168 0.000187394 -0.001912462 9 1 -0.004959967 -0.004539697 -0.011215592 10 6 0.000084546 -0.007885476 0.011184791 11 1 0.003180722 0.001256604 -0.006907013 12 1 0.000531221 0.006343396 -0.000793632 13 1 -0.002382995 0.002854612 -0.000476741 ------------------------------------------------------------------- Cartesian Forces: Max 0.022321512 RMS 0.006396445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017328536 RMS 0.006039469 Search for a local minimum. Step number 11 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 5 6 8 9 10 11 7 ITU= 0 -1 -1 -1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99978. Iteration 1 RMS(Cart)= 0.05775904 RMS(Int)= 0.00304419 Iteration 2 RMS(Cart)= 0.00319097 RMS(Int)= 0.00000523 Iteration 3 RMS(Cart)= 0.00000591 RMS(Int)= 0.00000028 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69563 0.01731 0.04708 0.00000 0.04708 2.74271 R2 2.78585 -0.01733 -0.04316 0.00000 -0.04316 2.74269 R3 2.74367 -0.00246 -0.00098 0.00000 -0.00098 2.74269 R4 2.08308 -0.00787 -0.02153 0.00000 -0.02153 2.06155 R5 2.06427 -0.00038 -0.00268 0.00000 -0.00268 2.06159 R6 2.07206 0.00491 0.01094 0.00000 0.01094 2.08300 R7 2.08824 -0.00897 -0.02668 0.00000 -0.02668 2.06156 R8 2.06780 -0.00116 -0.00622 0.00000 -0.00622 2.06158 R9 2.10951 -0.00902 -0.02651 0.00000 -0.02651 2.08300 R10 2.08403 -0.00761 -0.02250 0.00000 -0.02250 2.06153 R11 2.06932 -0.00234 -0.00771 0.00000 -0.00771 2.06161 R12 2.09259 -0.00313 -0.00958 0.00000 -0.00958 2.08300 A1 2.09487 -0.00050 -0.00527 0.00000 -0.00527 2.08960 A2 2.11465 -0.00229 -0.02511 0.00000 -0.02511 2.08953 A3 2.06831 0.00273 0.02136 0.00000 0.02136 2.08967 A4 1.96717 -0.00654 -0.04542 0.00000 -0.04542 1.92175 A5 1.89224 0.00595 0.02947 0.00000 0.02947 1.92171 A6 1.82388 0.01259 0.07063 0.00000 0.07063 1.89451 A7 1.93265 -0.00023 0.00649 0.00000 0.00649 1.93914 A8 1.93883 -0.00545 -0.04593 0.00000 -0.04593 1.89290 A9 1.90511 -0.00560 -0.01230 0.00000 -0.01230 1.89281 A10 2.00175 -0.01229 -0.07999 0.00000 -0.07999 1.92177 A11 1.89171 0.00367 0.03001 0.00000 0.03001 1.92172 A12 1.97633 -0.01092 -0.08185 0.00000 -0.08185 1.89447 A13 1.89446 0.00560 0.04468 0.00000 0.04468 1.93915 A14 1.85576 0.01003 0.03713 0.00000 0.03714 1.89289 A15 1.83535 0.00597 0.05747 0.00000 0.05747 1.89283 A16 1.90003 0.00440 0.02177 0.00000 0.02177 1.92181 A17 1.97432 -0.00897 -0.05265 0.00000 -0.05265 1.92166 A18 1.91222 -0.00193 -0.01774 0.00000 -0.01774 1.89449 A19 1.91719 0.00267 0.02195 0.00000 0.02195 1.93914 A20 1.87546 0.00071 0.01752 0.00000 0.01752 1.89298 A21 1.88209 0.00350 0.01065 0.00000 0.01065 1.89274 D1 -2.70537 -0.00097 -0.02946 0.00000 -0.02946 -2.73483 D2 -0.55956 -0.00138 -0.03125 0.00000 -0.03125 -0.59081 D3 1.47056 0.00119 0.00815 0.00000 0.00815 1.47871 D4 0.54892 -0.00049 0.03972 0.00000 0.03972 0.58864 D5 2.69473 -0.00090 0.03793 0.00000 0.03793 2.73266 D6 -1.55834 0.00166 0.07733 0.00000 0.07733 -1.48101 D7 0.56070 -0.00208 0.02819 0.00000 0.02819 0.58889 D8 2.68036 -0.00038 0.05258 0.00000 0.05258 2.73294 D9 -1.57355 0.00299 0.09282 0.00000 0.09282 -1.48073 D10 -2.69062 -0.00286 -0.04397 0.00000 -0.04397 -2.73459 D11 -0.57096 -0.00116 -0.01958 0.00000 -0.01958 -0.59054 D12 1.45831 0.00222 0.02066 0.00000 0.02066 1.47897 D13 -2.75900 0.00038 0.02321 0.00000 0.02321 -2.73579 D14 -0.62252 0.00092 0.03077 0.00000 0.03077 -0.59175 D15 1.47784 -0.00191 -0.00020 0.00000 -0.00020 1.47764 D16 0.49362 0.00105 0.09407 0.00000 0.09407 0.58769 D17 2.63010 0.00159 0.10162 0.00000 0.10162 2.73172 D18 -1.55273 -0.00125 0.07065 0.00000 0.07065 -1.48208 Item Value Threshold Converged? Maximum Force 0.017329 0.000015 NO RMS Force 0.006039 0.000010 NO Maximum Displacement 0.183493 0.000060 NO RMS Displacement 0.058194 0.000040 NO Predicted change in Energy=-5.727721D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.280772 0.046034 -0.000330 2 6 0 -0.204435 0.771346 -1.255160 3 1 0 -0.674816 0.193174 -2.051766 4 1 0 -0.673353 1.750877 -1.151263 5 1 0 0.857585 0.918374 -1.511110 6 6 0 -0.201929 0.769831 1.255207 7 1 0 -0.669311 1.750249 1.152932 8 1 0 -0.672430 0.191519 2.051661 9 1 0 0.860611 0.914701 1.510233 10 6 0 -0.206708 -1.403446 -0.001374 11 1 0 -0.674218 -1.803582 0.899416 12 1 0 -0.679730 -1.802434 -0.899842 13 1 0 0.854852 -1.700257 -0.004960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.451380 0.000000 3 H 2.094113 1.090927 0.000000 4 H 2.094101 1.090944 1.799263 0.000000 5 H 2.083097 1.102277 1.779460 1.779417 0.000000 6 C 1.451369 2.510368 3.390018 2.641173 2.965998 7 H 2.094117 2.640695 3.562949 2.304199 3.181281 8 H 2.094094 3.389732 4.103428 3.562348 3.944946 9 H 2.083060 2.966863 3.945374 3.183677 3.021348 10 C 1.451371 2.510320 2.640536 3.389655 2.966964 11 H 2.094139 3.390154 3.563216 4.103592 3.945390 12 H 2.094069 2.641307 2.304215 3.562201 3.184303 13 H 2.083073 2.965453 3.180312 3.944585 3.020882 6 7 8 9 10 6 C 0.000000 7 H 1.090929 0.000000 8 H 1.090942 1.799267 0.000000 9 H 1.102278 1.779456 1.779424 0.000000 10 C 2.510409 3.390018 2.641167 2.966131 0.000000 11 H 2.640473 3.562865 2.303931 3.180858 1.090916 12 H 3.389554 4.103115 3.561920 3.945116 1.090956 13 H 2.967514 3.945856 3.184508 3.022226 1.102278 11 12 13 11 H 0.000000 12 H 1.799267 0.000000 13 H 1.779501 1.779380 0.000000 Stoichiometry C3H9N(1+,2) Framework group C1[X(C3H9N)] 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 7 0 0.000027 0.000028 -0.071518 2 6 0 -0.387132 -1.396673 0.004896 3 1 0 -1.361495 -1.541958 -0.463752 4 1 0 0.372366 -2.022652 -0.465713 5 1 0 -0.464809 -1.681386 1.066931 6 6 0 1.403173 0.363088 0.004898 7 1 0 2.016175 -0.407961 -0.463970 8 1 0 1.565497 1.333948 -0.465459 9 1 0 1.688611 0.437888 1.066947 10 6 0 -1.016037 1.033592 0.004897 11 1 0 -0.654430 1.950401 -0.462863 12 1 0 -1.937562 0.689084 -0.466581 13 1 0 -1.224569 1.242395 1.066939 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4204078 8.4197385 4.5774317 Standard basis: 6-31G(d,p) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 175 primitive gaussians, 105 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 136.9750189028 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= 105 RedAO= T EigKep= 6.97D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000048 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999728 -0.002643 0.001876 -0.023089 Ang= -2.67 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 Keep R1 and R2 ints in memory in canonical form, NReq=31957817. 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) = -174.209746991 A.U. after 8 cycles NFock= 8 Conv=0.35D-09 -V/T= 2.0102 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, 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 7 -0.000013196 0.000000287 -0.000006033 2 6 0.000002047 0.000007431 -0.000021413 3 1 0.000004494 0.000002037 0.000008989 4 1 0.000002784 -0.000008548 0.000004183 5 1 -0.000005838 0.000000037 0.000008029 6 6 0.000002657 0.000013402 0.000015842 7 1 0.000003792 -0.000008058 -0.000003439 8 1 0.000002852 0.000000285 -0.000009253 9 1 -0.000004217 -0.000003824 0.000000537 10 6 0.000002149 -0.000021846 0.000003306 11 1 0.000004906 0.000007419 -0.000004832 12 1 0.000002320 0.000007200 0.000006263 13 1 -0.000004751 0.000004178 -0.000002179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021846 RMS 0.000007881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009474 RMS 0.000004554 Search for a local minimum. Step number 12 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 6 8 9 10 11 12 7 ITU= 0 0 -1 -1 -1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00759 0.00775 0.00991 0.07222 Eigenvalues --- 0.07348 0.07415 0.07471 0.07672 0.07737 Eigenvalues --- 0.15283 0.15901 0.15995 0.16000 0.16006 Eigenvalues --- 0.16087 0.16269 0.17647 0.21262 0.24515 Eigenvalues --- 0.24861 0.34865 0.35719 0.36065 0.36821 Eigenvalues --- 0.37135 0.37176 0.37230 0.37231 0.37231 Eigenvalues --- 0.37242 0.37868 0.69921 RFO step: Lambda=-4.41317149D-06 EMin= 5.30515497D-06 Quartic linear search produced a step of -0.80568. Iteration 1 RMS(Cart)= 0.12902067 RMS(Int)= 0.00999971 Iteration 2 RMS(Cart)= 0.01031665 RMS(Int)= 0.00006700 Iteration 3 RMS(Cart)= 0.00004887 RMS(Int)= 0.00005744 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74271 0.00000 0.00001 0.00397 0.00398 2.74669 R2 2.74269 0.00000 -0.00001 0.00946 0.00946 2.75215 R3 2.74269 0.00000 0.00000 0.00732 0.00732 2.75001 R4 2.06155 -0.00001 0.00000 -0.00648 -0.00649 2.05507 R5 2.06159 -0.00001 0.00000 -0.00216 -0.00216 2.05943 R6 2.08300 -0.00001 0.00000 -0.00500 -0.00500 2.07800 R7 2.06156 -0.00001 0.00000 -0.00571 -0.00571 2.05585 R8 2.06158 -0.00001 0.00000 -0.00247 -0.00247 2.05911 R9 2.08300 0.00000 0.00000 -0.00204 -0.00205 2.08096 R10 2.06153 -0.00001 0.00000 -0.00587 -0.00588 2.05566 R11 2.06161 -0.00001 0.00000 -0.00283 -0.00283 2.05878 R12 2.08300 -0.00001 0.00000 -0.00328 -0.00328 2.07973 A1 2.08960 0.00000 0.00000 -0.00282 -0.00295 2.08665 A2 2.08953 0.00000 0.00000 0.00330 0.00314 2.09267 A3 2.08967 0.00000 0.00000 -0.00533 -0.00546 2.08421 A4 1.92175 0.00000 -0.00001 0.00384 0.00384 1.92558 A5 1.92171 -0.00001 0.00001 -0.01331 -0.01339 1.90832 A6 1.89451 -0.00001 0.00001 -0.01247 -0.01254 1.88197 A7 1.93914 0.00001 0.00000 0.00754 0.00754 1.94668 A8 1.89290 0.00001 -0.00001 0.01725 0.01725 1.91015 A9 1.89281 0.00000 0.00000 -0.00296 -0.00316 1.88965 A10 1.92177 0.00000 -0.00001 0.00134 0.00131 1.92308 A11 1.92172 -0.00001 0.00001 -0.01432 -0.01434 1.90738 A12 1.89447 0.00000 -0.00002 0.00186 0.00181 1.89628 A13 1.93915 0.00001 0.00001 0.00628 0.00627 1.94542 A14 1.89289 0.00000 0.00001 0.01055 0.01054 1.90343 A15 1.89283 0.00000 0.00001 -0.00550 -0.00554 1.88729 A16 1.92181 0.00000 0.00000 -0.00414 -0.00415 1.91766 A17 1.92166 0.00000 -0.00001 -0.00818 -0.00822 1.91344 A18 1.89449 0.00000 0.00000 -0.00335 -0.00338 1.89111 A19 1.93914 0.00001 0.00000 0.00703 0.00702 1.94617 A20 1.89298 0.00000 0.00000 0.01084 0.01085 1.90383 A21 1.89274 0.00000 0.00000 -0.00210 -0.00214 1.89060 D1 -2.73483 0.00000 -0.00001 -0.18515 -0.18518 -2.92001 D2 -0.59081 0.00000 -0.00001 -0.18202 -0.18214 -0.77295 D3 1.47871 0.00000 0.00000 -0.20083 -0.20077 1.27794 D4 0.58864 0.00000 0.00001 -0.15422 -0.15418 0.43445 D5 2.73266 0.00000 0.00001 -0.15109 -0.15114 2.58152 D6 -1.48101 0.00000 0.00001 -0.16990 -0.16977 -1.65078 D7 0.58889 0.00000 0.00001 -0.13293 -0.13296 0.45593 D8 2.73294 0.00000 0.00001 -0.13374 -0.13380 2.59914 D9 -1.48073 0.00000 0.00002 -0.14763 -0.14765 -1.62838 D10 -2.73459 0.00000 -0.00001 -0.16295 -0.16291 -2.89750 D11 -0.59054 0.00000 0.00000 -0.16377 -0.16374 -0.75428 D12 1.47897 0.00000 0.00000 -0.17765 -0.17759 1.30138 D13 -2.73579 0.00000 0.00000 -0.15645 -0.15646 -2.89225 D14 -0.59175 0.00000 0.00001 -0.15588 -0.15589 -0.74764 D15 1.47764 0.00000 0.00000 -0.16519 -0.16518 1.31245 D16 0.58769 0.00000 0.00002 -0.12579 -0.12577 0.46192 D17 2.73172 0.00000 0.00002 -0.12521 -0.12520 2.60653 D18 -1.48208 0.00000 0.00001 -0.13453 -0.13449 -1.61656 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.295889 0.000060 NO RMS Displacement 0.129151 0.000040 NO Predicted change in Energy=-4.533739D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.294164 0.045505 -0.004767 2 6 0 -0.207636 0.770959 -1.261286 3 1 0 -0.518238 0.134925 -2.086897 4 1 0 -0.816457 1.672765 -1.200018 5 1 0 0.840286 1.071616 -1.404993 6 6 0 -0.195870 0.773021 1.253041 7 1 0 -0.518695 1.803002 1.117157 8 1 0 -0.792273 0.264845 2.010249 9 1 0 0.854802 0.766023 1.582695 10 6 0 -0.210257 -1.407306 0.001396 11 1 0 -0.540598 -1.792724 0.963505 12 1 0 -0.805413 -1.811801 -0.816587 13 1 0 0.839861 -1.694443 -0.159852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453483 0.000000 3 H 2.096061 1.087496 0.000000 4 H 2.085520 1.089803 1.800123 0.000000 5 H 2.073768 1.099630 1.785489 1.774315 0.000000 6 C 1.456373 2.514356 3.415593 2.685548 2.868436 7 H 2.097123 2.611295 3.612263 2.339855 2.956855 8 H 2.087226 3.361681 4.108355 3.505516 3.870402 9 H 2.087894 3.035957 3.968555 3.370279 3.003312 10 C 1.455245 2.517780 2.614249 3.361207 3.037536 11 H 2.092215 3.410723 3.608501 4.094697 3.964980 12 H 2.090458 2.688075 2.342200 3.505616 3.371742 13 H 2.082662 2.896311 2.984044 3.894024 3.033391 6 7 8 9 10 6 C 0.000000 7 H 1.087907 0.000000 8 H 1.089635 1.799552 0.000000 9 H 1.101196 1.782847 1.773933 0.000000 10 C 2.514089 3.412643 2.677746 2.891058 0.000000 11 H 2.604940 3.599074 2.322199 2.979551 1.087807 12 H 3.366929 4.109547 3.507654 3.893334 1.089461 13 H 3.026117 3.963401 3.348434 3.015060 1.100544 11 12 13 11 H 0.000000 12 H 1.799782 0.000000 13 H 1.782486 1.775388 0.000000 Stoichiometry C3H9N(1+,2) Framework group C1[X(C3H9N)] 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 7 0 0.000958 -0.003031 -0.082429 2 6 0 1.208020 -0.807717 0.007550 3 1 0 1.003066 -1.831537 -0.296479 4 1 0 1.988639 -0.357130 -0.605048 5 1 0 1.542546 -0.796924 1.055005 6 6 0 0.096233 1.447481 0.006791 7 1 0 1.079452 1.779846 -0.319329 8 1 0 -0.695512 1.897596 -0.591407 9 1 0 -0.054730 1.746419 1.055828 10 6 0 -1.304198 -0.640447 0.007058 11 1 0 -2.076302 0.049384 -0.326577 12 1 0 -1.305298 -1.556635 -0.582452 13 1 0 -1.488891 -0.905705 1.059067 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4172584 8.3915980 4.5693353 Standard basis: 6-31G(d,p) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 175 primitive gaussians, 105 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 136.8957084821 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= 105 RedAO= T EigKep= 6.93D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.810268 0.001152 -0.000865 -0.586057 Ang= 71.76 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.810240 0.001151 -0.000865 -0.586096 Ang= 71.76 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 Keep R1 and R2 ints in memory in canonical form, NReq=31957817. 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) = -174.209834426 A.U. after 13 cycles NFock= 13 Conv=0.63D-09 -V/T= 2.0102 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, 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 7 0.002886115 -0.000401396 0.001485221 2 6 0.000134821 -0.002222357 0.003876828 3 1 -0.000407647 -0.000445033 -0.001250082 4 1 -0.001132251 0.001634838 -0.000880325 5 1 0.000991635 0.000952966 -0.001122357 6 6 0.000071589 -0.001977236 -0.003737931 7 1 -0.000580127 0.001138364 0.000171416 8 1 -0.001227825 -0.000030570 0.001721321 9 1 0.000260632 -0.000332140 -0.000137686 10 6 0.000096600 0.004445457 0.000578016 11 1 -0.000523565 -0.001252984 0.000797954 12 1 -0.001183241 -0.001130100 -0.001127706 13 1 0.000613266 -0.000379809 -0.000374671 ------------------------------------------------------------------- Cartesian Forces: Max 0.004445457 RMS 0.001535097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002412290 RMS 0.000888696 Search for a local minimum. Step number 13 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 12 13 DE= -8.74D-05 DEPred=-4.53D-06 R= 1.93D+01 TightC=F SS= 1.41D+00 RLast= 6.73D-01 DXNew= 2.0572D-01 2.0189D+00 Trust test= 1.93D+01 RLast= 6.73D-01 DXMaxT set to 2.06D-01 ITU= 1 0 0 -1 -1 -1 0 1 1 1 1 1 0 Eigenvalues --- -0.01487 0.00049 0.00760 0.00775 0.07219 Eigenvalues --- 0.07262 0.07421 0.07503 0.07609 0.07736 Eigenvalues --- 0.10503 0.15292 0.15933 0.15999 0.16003 Eigenvalues --- 0.16043 0.16093 0.17117 0.19005 0.24366 Eigenvalues --- 0.24733 0.30927 0.35719 0.36006 0.36349 Eigenvalues --- 0.37066 0.37168 0.37203 0.37230 0.37231 Eigenvalues --- 0.37234 0.37420 0.39928 Use linear search instead of GDIIS. RFO step: Lambda=-1.53570055D-02 EMin=-1.48736475D-02 I= 1 Eig= -1.49D-02 Dot1= 1.39D-03 I= 1 Stepn= 5.14D-01 RXN= 5.14D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.39D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.14D-01 in eigenvector direction(s). Step.Grad= 2.62D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06956327 RMS(Int)= 0.00472076 Iteration 2 RMS(Cart)= 0.00561521 RMS(Int)= 0.00164327 Iteration 3 RMS(Cart)= 0.00001027 RMS(Int)= 0.00164325 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00164325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74669 -0.00060 0.00000 -0.02783 -0.02783 2.71886 R2 2.75215 -0.00241 0.00000 -0.05563 -0.05563 2.69652 R3 2.75001 -0.00174 0.00000 -0.04331 -0.04331 2.70670 R4 2.05507 0.00133 0.00000 0.01895 0.01895 2.07401 R5 2.05943 0.00194 0.00000 0.02940 0.02940 2.08883 R6 2.07800 0.00135 0.00000 0.01504 0.01504 2.09304 R7 2.05585 0.00123 0.00000 0.01854 0.01854 2.07439 R8 2.05911 0.00188 0.00000 0.02726 0.02726 2.08637 R9 2.08096 0.00021 0.00000 0.00060 0.00060 2.08155 R10 2.05566 0.00131 0.00000 0.02108 0.02108 2.07674 R11 2.05878 0.00191 0.00000 0.02975 0.02975 2.08853 R12 2.07973 0.00074 0.00000 0.00829 0.00829 2.08802 A1 2.08665 0.00002 0.00000 0.00735 0.00091 2.08756 A2 2.09267 -0.00057 0.00000 0.00863 0.00218 2.09486 A3 2.08421 0.00063 0.00000 0.02299 0.01655 2.10076 A4 1.92558 0.00000 0.00000 -0.01908 -0.01906 1.90653 A5 1.90832 0.00101 0.00000 0.02563 0.02456 1.93289 A6 1.88197 0.00158 0.00000 0.09316 0.09209 1.97406 A7 1.94668 -0.00089 0.00000 -0.02966 -0.02961 1.91707 A8 1.91015 -0.00074 0.00000 -0.03210 -0.03212 1.87803 A9 1.88965 -0.00091 0.00000 -0.03392 -0.03593 1.85372 A10 1.92308 0.00022 0.00000 -0.00935 -0.00931 1.91377 A11 1.90738 0.00119 0.00000 0.03108 0.03098 1.93836 A12 1.89628 -0.00069 0.00000 0.00980 0.00968 1.90596 A13 1.94542 -0.00082 0.00000 -0.01774 -0.01768 1.92774 A14 1.90343 0.00018 0.00000 -0.00212 -0.00211 1.90132 A15 1.88729 -0.00010 0.00000 -0.01114 -0.01140 1.87589 A16 1.91766 0.00110 0.00000 0.03542 0.03505 1.95272 A17 1.91344 0.00029 0.00000 0.00047 0.00045 1.91390 A18 1.89111 0.00009 0.00000 0.02122 0.02086 1.91197 A19 1.94617 -0.00086 0.00000 -0.02519 -0.02523 1.92093 A20 1.90383 -0.00030 0.00000 -0.00809 -0.00875 1.89507 A21 1.89060 -0.00032 0.00000 -0.02343 -0.02343 1.86717 D1 -2.92001 0.00030 0.00000 0.07502 0.07445 -2.84557 D2 -0.77295 -0.00013 0.00000 0.04242 0.04101 -0.73194 D3 1.27794 0.00023 0.00000 0.06844 0.06862 1.34656 D4 0.43445 -0.00020 0.00000 -0.13608 -0.13545 0.29900 D5 2.58152 -0.00063 0.00000 -0.16868 -0.16889 2.41263 D6 -1.65078 -0.00027 0.00000 -0.14266 -0.14128 -1.79206 D7 0.45593 -0.00030 0.00000 -0.14366 -0.14391 0.31202 D8 2.59914 -0.00039 0.00000 -0.15134 -0.15173 2.44741 D9 -1.62838 -0.00023 0.00000 -0.14152 -0.14167 -1.77005 D10 -2.89750 0.00005 0.00000 0.06466 0.06494 -2.83255 D11 -0.75428 -0.00004 0.00000 0.05698 0.05712 -0.69716 D12 1.30138 0.00012 0.00000 0.06680 0.06718 1.36856 D13 -2.89225 0.00027 0.00000 0.06337 0.06396 -2.82830 D14 -0.74764 0.00012 0.00000 0.05550 0.05585 -0.69179 D15 1.31245 -0.00006 0.00000 0.03990 0.03997 1.35243 D16 0.46192 -0.00015 0.00000 -0.14553 -0.14562 0.31629 D17 2.60653 -0.00031 0.00000 -0.15340 -0.15373 2.45280 D18 -1.61656 -0.00048 0.00000 -0.16900 -0.16960 -1.78617 Item Value Threshold Converged? Maximum Force 0.002412 0.000015 NO RMS Force 0.000889 0.000010 NO Maximum Displacement 0.197595 0.000060 NO RMS Displacement 0.070413 0.000040 NO Predicted change in Energy=-3.365023D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.189601 0.042730 0.011828 2 6 0 -0.179941 0.766235 -1.231744 3 1 0 -0.485346 0.093854 -2.043645 4 1 0 -0.863805 1.633422 -1.185538 5 1 0 0.817448 1.172440 -1.490530 6 6 0 -0.187388 0.760494 1.245098 7 1 0 -0.495696 1.799087 1.068305 8 1 0 -0.852709 0.281098 1.984335 9 1 0 0.831001 0.756419 1.664851 10 6 0 -0.197669 -1.389568 0.007695 11 1 0 -0.518627 -1.800146 0.975232 12 1 0 -0.860075 -1.755318 -0.797859 13 1 0 0.817755 -1.764360 -0.214385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.438758 0.000000 3 H 2.077270 1.097521 0.000000 4 H 2.102032 1.105359 1.802734 0.000000 5 H 2.132481 1.107590 1.779482 1.769784 0.000000 6 C 1.426935 2.476859 3.368830 2.669744 2.943307 7 H 2.072348 2.541006 3.548544 2.289707 2.943581 8 H 2.094592 3.321316 4.049030 3.446302 3.957095 9 H 2.069653 3.067957 3.990577 3.430193 3.182717 10 C 1.432326 2.486766 2.547802 3.317530 3.136722 11 H 2.105373 3.401729 3.563981 4.071543 4.086728 12 H 2.082812 2.647464 2.260938 3.410845 3.444654 13 H 2.081228 2.904191 2.915000 3.913528 3.202083 6 7 8 9 10 6 C 0.000000 7 H 1.097718 0.000000 8 H 1.104058 1.808552 0.000000 9 H 1.101511 1.789734 1.778448 0.000000 10 C 2.480733 3.373608 2.669702 2.899929 0.000000 11 H 2.596040 3.600509 2.336980 2.972052 1.098962 12 H 3.309908 4.031022 3.447847 3.903012 1.105202 13 H 3.084686 4.008566 3.436382 3.144205 1.104932 11 12 13 11 H 0.000000 12 H 1.806225 0.000000 13 H 1.789522 1.776412 0.000000 Stoichiometry C3H9N(1+,2) Framework group C1[X(C3H9N)] 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 7 0 -0.005552 0.004741 -0.003468 2 6 0 1.231612 -0.729730 -0.002237 3 1 0 1.037053 -1.766274 -0.306007 4 1 0 1.961978 -0.267648 -0.691341 5 1 0 1.719352 -0.757923 0.991781 6 6 0 0.021542 1.431418 -0.001838 7 1 0 1.012766 1.782169 -0.317165 8 1 0 -0.761569 1.843850 -0.661824 9 1 0 -0.179127 1.796442 1.017876 10 6 0 -1.254922 -0.695711 -0.002627 11 1 0 -2.086577 -0.050244 -0.317968 12 1 0 -1.187172 -1.577626 -0.665278 13 1 0 -1.467230 -1.071799 1.014408 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5849917 8.5053630 4.6447203 Standard basis: 6-31G(d,p) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 175 primitive gaussians, 105 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 137.7174460630 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= 105 RedAO= T EigKep= 6.60D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999679 -0.002026 -0.001851 -0.025177 Ang= -2.90 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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=31957817. 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) = -174.207947838 A.U. after 15 cycles NFock= 15 Conv=0.16D-09 -V/T= 2.0103 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, 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 7 -0.003665223 0.002463415 -0.003778869 2 6 -0.004954684 0.004767086 -0.018315173 3 1 0.001554342 0.003768950 0.002542401 4 1 0.003327529 -0.006254545 0.002134642 5 1 -0.001099054 -0.003670401 0.006714874 6 6 -0.004038514 0.011430785 0.014241617 7 1 0.002407727 -0.004208852 0.002749387 8 1 0.003824590 0.001691298 -0.005142595 9 1 0.000531329 -0.000028881 0.000652792 10 6 -0.003108299 -0.017767092 -0.002669235 11 1 0.002252334 0.004426190 -0.004238040 12 1 0.004137296 0.002126251 0.005068905 13 1 -0.001169374 0.001255795 0.000039294 ------------------------------------------------------------------- Cartesian Forces: Max 0.018315173 RMS 0.006002080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015277673 RMS 0.004016363 Search for a local minimum. Step number 14 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 14 13 ITU= 0 1 0 0 -1 -1 -1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.78584. Iteration 1 RMS(Cart)= 0.05523210 RMS(Int)= 0.00286831 Iteration 2 RMS(Cart)= 0.00343657 RMS(Int)= 0.00027533 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00027532 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71886 0.00528 0.02187 0.00000 0.02187 2.74073 R2 2.69652 0.01528 0.04372 0.00000 0.04372 2.74023 R3 2.70670 0.00995 0.03403 0.00000 0.03403 2.74074 R4 2.07401 -0.00462 -0.01489 0.00000 -0.01489 2.05913 R5 2.08883 -0.00688 -0.02310 0.00000 -0.02310 2.06572 R6 2.09304 -0.00390 -0.01182 0.00000 -0.01182 2.08122 R7 2.07439 -0.00510 -0.01457 0.00000 -0.01457 2.05982 R8 2.08637 -0.00648 -0.02142 0.00000 -0.02142 2.06495 R9 2.08155 0.00074 -0.00047 0.00000 -0.00047 2.08109 R10 2.07674 -0.00604 -0.01657 0.00000 -0.01657 2.06017 R11 2.08853 -0.00688 -0.02338 0.00000 -0.02338 2.06515 R12 2.08802 -0.00151 -0.00652 0.00000 -0.00652 2.08150 A1 2.08756 0.00175 -0.00072 0.00000 0.00038 2.08794 A2 2.09486 -0.00099 -0.00172 0.00000 -0.00063 2.09423 A3 2.10076 -0.00076 -0.01301 0.00000 -0.01196 2.08881 A4 1.90653 0.00460 0.01498 0.00000 0.01498 1.92151 A5 1.93289 -0.00267 -0.01930 0.00000 -0.01914 1.91375 A6 1.97406 -0.00999 -0.07237 0.00000 -0.07220 1.90186 A7 1.91707 0.00071 0.02327 0.00000 0.02327 1.94034 A8 1.87803 0.00278 0.02524 0.00000 0.02525 1.90328 A9 1.85372 0.00480 0.02823 0.00000 0.02857 1.88230 A10 1.91377 0.00368 0.00732 0.00000 0.00731 1.92108 A11 1.93836 -0.00272 -0.02435 0.00000 -0.02433 1.91403 A12 1.90596 0.00012 -0.00761 0.00000 -0.00759 1.89837 A13 1.92774 -0.00004 0.01389 0.00000 0.01388 1.94162 A14 1.90132 -0.00135 0.00165 0.00000 0.00165 1.90298 A15 1.87589 0.00023 0.00896 0.00000 0.00900 1.88489 A16 1.95272 -0.00341 -0.02755 0.00000 -0.02749 1.92523 A17 1.91390 0.00124 -0.00036 0.00000 -0.00035 1.91355 A18 1.91197 -0.00076 -0.01640 0.00000 -0.01634 1.89563 A19 1.92093 0.00139 0.01983 0.00000 0.01984 1.94077 A20 1.89507 0.00139 0.00688 0.00000 0.00699 1.90206 A21 1.86717 0.00031 0.01841 0.00000 0.01841 1.88558 D1 -2.84557 -0.00161 -0.05850 0.00000 -0.05843 -2.90399 D2 -0.73194 0.00058 -0.03223 0.00000 -0.03200 -0.76394 D3 1.34656 -0.00185 -0.05392 0.00000 -0.05398 1.29258 D4 0.29900 -0.00029 0.10644 0.00000 0.10636 0.40536 D5 2.41263 0.00190 0.13272 0.00000 0.13278 2.54541 D6 -1.79206 -0.00053 0.11103 0.00000 0.11081 -1.68125 D7 0.31202 0.00042 0.11309 0.00000 0.11315 0.42517 D8 2.44741 0.00107 0.11924 0.00000 0.11932 2.56673 D9 -1.77005 -0.00021 0.11133 0.00000 0.11137 -1.65868 D10 -2.83255 -0.00091 -0.05104 0.00000 -0.05110 -2.88365 D11 -0.69716 -0.00026 -0.04489 0.00000 -0.04493 -0.74209 D12 1.36856 -0.00154 -0.05279 0.00000 -0.05287 1.31569 D13 -2.82830 -0.00143 -0.05026 0.00000 -0.05038 -2.87867 D14 -0.69179 -0.00111 -0.04389 0.00000 -0.04397 -0.73576 D15 1.35243 -0.00045 -0.03141 0.00000 -0.03144 1.32099 D16 0.31629 -0.00010 0.11444 0.00000 0.11447 0.43076 D17 2.45280 0.00022 0.12081 0.00000 0.12088 2.57368 D18 -1.78617 0.00088 0.13328 0.00000 0.13340 -1.65277 Item Value Threshold Converged? Maximum Force 0.015278 0.000015 NO RMS Force 0.004016 0.000010 NO Maximum Displacement 0.155117 0.000060 NO RMS Displacement 0.055292 0.000040 NO Predicted change in Energy=-1.681783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.271686 0.044904 -0.001319 2 6 0 -0.201894 0.770152 -1.255353 3 1 0 -0.511795 0.126248 -2.077953 4 1 0 -0.826740 1.665236 -1.197596 5 1 0 0.837086 1.094113 -1.424197 6 6 0 -0.194295 0.770509 1.251759 7 1 0 -0.514530 1.802298 1.106923 8 1 0 -0.805311 0.268385 2.005798 9 1 0 0.850144 0.764288 1.600888 10 6 0 -0.207846 -1.404021 0.002718 11 1 0 -0.535728 -1.794511 0.966325 12 1 0 -0.817753 -1.800800 -0.812672 13 1 0 0.835694 -1.710415 -0.171676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.450330 0.000000 3 H 2.092051 1.089643 0.000000 4 H 2.089172 1.093134 1.800751 0.000000 5 H 2.086814 1.101335 1.784275 1.773653 0.000000 6 C 1.450068 2.507124 3.406298 2.683256 2.886037 7 H 2.091796 2.596809 3.598970 2.329607 2.955497 8 H 2.088833 3.354250 4.096753 3.494766 3.891551 9 H 2.084007 3.043836 3.974399 3.384547 3.043041 10 C 1.450337 2.511933 2.600635 3.353226 3.060824 11 H 2.095114 3.409515 3.599655 4.091099 3.992914 12 H 2.088805 2.680493 2.325524 3.487356 3.390129 13 H 2.082417 2.898993 2.970345 3.900157 3.071513 6 7 8 9 10 6 C 0.000000 7 H 1.090008 0.000000 8 H 1.092724 1.801505 0.000000 9 H 1.101263 1.784321 1.774938 0.000000 10 C 2.507762 3.404968 2.676983 2.893969 0.000000 11 H 2.603340 3.599619 2.325666 2.978383 1.090196 12 H 3.355921 4.093789 3.496492 3.897028 1.092832 13 H 3.040071 3.974554 3.368968 3.044068 1.101484 11 12 13 11 H 0.000000 12 H 1.801223 0.000000 13 H 1.784073 1.775650 0.000000 Stoichiometry C3H9N(1+,2) Framework group C1[X(C3H9N)] 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 7 0 -0.000388 -0.001302 -0.065358 2 6 0 1.222460 -0.777917 0.005134 3 1 0 1.030804 -1.806455 -0.299331 4 1 0 1.987985 -0.316089 -0.623857 5 1 0 1.590369 -0.772933 1.043188 6 6 0 0.064210 1.445623 0.004892 7 1 0 1.045349 1.792430 -0.319466 8 1 0 -0.731060 1.879332 -0.606244 9 1 0 -0.100043 1.757399 1.048251 10 6 0 -1.287022 -0.666968 0.004902 11 1 0 -2.079432 0.005540 -0.324255 12 1 0 -1.263604 -1.576362 -0.600685 13 1 0 -1.475544 -0.958175 1.050333 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4498542 8.4126550 4.5825609 Standard basis: 6-31G(d,p) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 175 primitive gaussians, 105 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 137.0505028870 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= 105 RedAO= T EigKep= 6.87D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.000471 -0.000439 -0.010885 Ang= -1.25 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 0.001547 0.001424 0.014294 Ang= 1.66 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 Keep R1 and R2 ints in memory in canonical form, NReq=31957817. 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) = -174.209982901 A.U. after 10 cycles NFock= 10 Conv=0.27D-09 -V/T= 2.0102 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, 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 7 0.001267599 0.000206459 0.000527269 2 6 -0.000701265 -0.000623197 -0.000681792 3 1 0.000018114 0.000429026 -0.000368995 4 1 -0.000237860 -0.000201513 -0.000243017 5 1 0.000320991 -0.000045591 0.000530836 6 6 -0.000695304 0.000631023 -0.000069811 7 1 0.000099330 -0.000039723 0.000645682 8 1 -0.000187492 0.000413009 0.000142976 9 1 0.000337380 -0.000259116 0.000020042 10 6 -0.000434325 -0.000117010 -0.000159977 11 1 0.000060100 -0.000016911 -0.000331790 12 1 -0.000064038 -0.000322396 0.000282635 13 1 0.000216771 -0.000054061 -0.000294059 ------------------------------------------------------------------- Cartesian Forces: Max 0.001267599 RMS 0.000409024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000995460 RMS 0.000376174 Search for a local minimum. Step number 15 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 14 13 15 ITU= 0 0 1 0 0 -1 -1 -1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00044 0.00760 0.00775 0.01273 0.07246 Eigenvalues --- 0.07372 0.07433 0.07474 0.07648 0.07712 Eigenvalues --- 0.14821 0.15692 0.15995 0.16002 0.16044 Eigenvalues --- 0.16070 0.16268 0.18304 0.19028 0.24556 Eigenvalues --- 0.25240 0.34884 0.35719 0.36250 0.37009 Eigenvalues --- 0.37071 0.37174 0.37229 0.37230 0.37233 Eigenvalues --- 0.37307 0.38048 0.43303 RFO step: Lambda=-4.06189657D-04 EMin= 4.42003064D-04 Quartic linear search produced a step of -0.00247. Iteration 1 RMS(Cart)= 0.12809879 RMS(Int)= 0.00981717 Iteration 2 RMS(Cart)= 0.01015552 RMS(Int)= 0.00003989 Iteration 3 RMS(Cart)= 0.00004910 RMS(Int)= 0.00002001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74073 0.00041 0.00001 -0.00293 -0.00291 2.73782 R2 2.74023 0.00099 0.00003 -0.00554 -0.00551 2.73472 R3 2.74074 0.00050 0.00002 -0.00486 -0.00484 2.73590 R4 2.05913 0.00002 -0.00001 -0.00055 -0.00056 2.05856 R5 2.06572 -0.00004 -0.00002 0.00648 0.00646 2.07219 R6 2.08122 0.00021 -0.00001 0.00145 0.00144 2.08267 R7 2.05982 -0.00015 -0.00001 -0.00042 -0.00043 2.05939 R8 2.06495 0.00001 -0.00001 0.00573 0.00571 2.07066 R9 2.08109 0.00033 0.00000 -0.00004 -0.00004 2.08104 R10 2.06017 -0.00031 -0.00001 -0.00021 -0.00022 2.05995 R11 2.06515 -0.00006 -0.00002 0.00585 0.00583 2.07099 R12 2.08150 0.00027 0.00000 0.00101 0.00101 2.08251 A1 2.08794 0.00033 0.00000 -0.00194 -0.00197 2.08597 A2 2.09423 -0.00071 0.00000 0.00003 0.00000 2.09423 A3 2.08881 0.00038 -0.00001 -0.00011 -0.00015 2.08865 A4 1.92151 0.00095 0.00001 0.00470 0.00467 1.92618 A5 1.91375 0.00012 -0.00001 -0.00338 -0.00339 1.91035 A6 1.90186 -0.00100 -0.00005 0.00737 0.00729 1.90915 A7 1.94034 -0.00048 0.00002 -0.00360 -0.00358 1.93676 A8 1.90328 0.00009 0.00002 0.00763 0.00758 1.91086 A9 1.88230 0.00028 0.00002 -0.01275 -0.01273 1.86956 A10 1.92108 0.00091 0.00000 0.00403 0.00402 1.92510 A11 1.91403 0.00035 -0.00002 -0.00195 -0.00197 1.91205 A12 1.89837 -0.00052 -0.00001 -0.00019 -0.00022 1.89815 A13 1.94162 -0.00062 0.00001 -0.00238 -0.00237 1.93925 A14 1.90298 -0.00013 0.00000 0.00912 0.00910 1.91208 A15 1.88489 -0.00002 0.00001 -0.00875 -0.00875 1.87614 A16 1.92523 0.00011 -0.00002 0.00742 0.00738 1.93261 A17 1.91355 0.00047 0.00000 -0.00487 -0.00487 1.90867 A18 1.89563 -0.00011 -0.00001 0.00144 0.00139 1.89703 A19 1.94077 -0.00035 0.00001 -0.00270 -0.00268 1.93809 A20 1.90206 0.00005 0.00000 0.00768 0.00764 1.90970 A21 1.88558 -0.00017 0.00001 -0.00913 -0.00913 1.87645 D1 -2.90399 -0.00012 -0.00004 -0.17081 -0.17082 -3.07481 D2 -0.76394 -0.00001 -0.00002 -0.17446 -0.17448 -0.93842 D3 1.29258 -0.00019 -0.00004 -0.18752 -0.18758 1.10500 D4 0.40536 -0.00021 0.00007 -0.15701 -0.15691 0.24844 D5 2.54541 -0.00010 0.00009 -0.16066 -0.16058 2.38483 D6 -1.68125 -0.00028 0.00008 -0.17372 -0.17368 -1.85493 D7 0.42517 -0.00014 0.00008 -0.14152 -0.14144 0.28373 D8 2.56673 -0.00008 0.00008 -0.14314 -0.14307 2.42366 D9 -1.65868 -0.00021 0.00007 -0.15493 -0.15486 -1.81354 D10 -2.88365 -0.00015 -0.00003 -0.15526 -0.15528 -3.03893 D11 -0.74209 -0.00009 -0.00003 -0.15688 -0.15691 -0.89900 D12 1.31569 -0.00022 -0.00004 -0.16867 -0.16870 1.14698 D13 -2.87867 -0.00006 -0.00003 -0.14654 -0.14655 -3.02523 D14 -0.73576 -0.00011 -0.00003 -0.14828 -0.14832 -0.88408 D15 1.32099 -0.00012 -0.00002 -0.16121 -0.16124 1.15974 D16 0.43076 -0.00015 0.00008 -0.13256 -0.13245 0.29831 D17 2.57368 -0.00020 0.00008 -0.13429 -0.13422 2.43946 D18 -1.65277 -0.00020 0.00009 -0.14723 -0.14714 -1.79991 Item Value Threshold Converged? Maximum Force 0.000995 0.000015 NO RMS Force 0.000376 0.000010 NO Maximum Displacement 0.310395 0.000060 NO RMS Displacement 0.128386 0.000040 NO Predicted change in Energy=-2.934381D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.274646 0.044214 -0.000151 2 6 0 -0.199439 0.766847 -1.253601 3 1 0 -0.347541 0.087543 -2.092221 4 1 0 -0.949326 1.566889 -1.259507 5 1 0 0.788507 1.247599 -1.339994 6 6 0 -0.188017 0.771095 1.248201 7 1 0 -0.357953 1.834206 1.079268 8 1 0 -0.913856 0.363755 1.960867 9 1 0 0.815661 0.621687 1.676032 10 6 0 -0.208161 -1.402020 0.006528 11 1 0 -0.395771 -1.792291 1.006910 12 1 0 -0.930565 -1.802225 -0.713894 13 1 0 0.796454 -1.710914 -0.324796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.448790 0.000000 3 H 2.093788 1.089344 0.000000 4 H 2.087991 1.096555 1.801117 0.000000 5 H 2.091317 1.102099 1.789463 1.768753 0.000000 6 C 1.447150 2.501832 3.413372 2.738883 2.807028 7 H 2.091927 2.570343 3.620675 2.427149 2.740676 8 H 2.087172 3.317481 4.101771 3.437963 3.817708 9 H 2.081306 3.103909 3.979709 3.553305 3.080408 10 C 1.447777 2.508383 2.577397 3.311584 3.134797 11 H 2.097998 3.420182 3.625013 4.089885 4.018881 12 H 2.085425 2.725062 2.410587 3.413059 3.556492 13 H 2.081616 2.827328 2.768929 3.829546 3.127857 6 7 8 9 10 6 C 0.000000 7 H 1.089781 0.000000 8 H 1.095746 1.802351 0.000000 9 H 1.101241 1.789888 1.771691 0.000000 10 C 2.502915 3.412678 2.726794 2.816176 0.000000 11 H 2.583085 3.627416 2.413914 2.782549 1.090079 12 H 3.320116 4.094746 3.441815 3.825755 1.095919 13 H 3.099011 3.983959 3.528976 3.073225 1.102018 11 12 13 11 H 0.000000 12 H 1.802018 0.000000 13 H 1.789263 1.772662 0.000000 Stoichiometry C3H9N(1+,2) Framework group C1[X(C3H9N)] 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 7 0 -0.001183 -0.001111 -0.069030 2 6 0 1.224655 -0.769535 0.007368 3 1 0 1.016774 -1.829688 -0.132389 4 1 0 1.931614 -0.405422 -0.747657 5 1 0 1.693360 -0.613596 0.992569 6 6 0 0.056595 1.442884 0.007026 7 1 0 1.074390 1.790343 -0.169008 8 1 0 -0.639672 1.876525 -0.719492 9 1 0 -0.272259 1.758105 1.009633 10 6 0 -1.281835 -0.672108 0.006802 11 1 0 -2.095888 0.027592 -0.182963 12 1 0 -1.300524 -1.501236 -0.709603 13 1 0 -1.396003 -1.102294 1.014944 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4770090 8.4245219 4.5938738 Standard basis: 6-31G(d,p) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 175 primitive gaussians, 105 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 137.1536772420 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= 105 RedAO= T EigKep= 6.70D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000686 -0.000306 -0.003148 Ang= 0.37 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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=31957817. 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) = -174.210319522 A.U. after 13 cycles NFock= 13 Conv=0.56D-09 -V/T= 2.0102 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, 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 7 0.004237415 0.000688914 0.000074567 2 6 -0.000704734 0.000856465 -0.002159533 3 1 -0.000391635 0.000419899 -0.000090019 4 1 -0.000157264 -0.001013774 -0.000039187 5 1 -0.000518997 -0.000998158 0.001255814 6 6 -0.000965053 0.001225715 0.001826724 7 1 -0.000166643 -0.000301239 0.000676525 8 1 0.000021883 0.000606827 -0.000465871 9 1 -0.000118613 -0.000124078 -0.000211452 10 6 -0.000698311 -0.002139803 -0.001173039 11 1 -0.000249044 0.000500965 -0.000506892 12 1 0.000226574 -0.000079235 0.000821261 13 1 -0.000515577 0.000357501 -0.000008896 ------------------------------------------------------------------- Cartesian Forces: Max 0.004237415 RMS 0.001058652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002208399 RMS 0.000656051 Search for a local minimum. Step number 16 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 15 16 DE= -3.37D-04 DEPred=-2.93D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.67D-01 DXNew= 3.4598D-01 2.0004D+00 Trust test= 1.15D+00 RLast= 6.67D-01 DXMaxT set to 3.46D-01 ITU= 1 0 0 1 0 0 -1 -1 -1 0 1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00760 0.00776 0.01635 0.07307 Eigenvalues --- 0.07331 0.07380 0.07603 0.07656 0.07713 Eigenvalues --- 0.15049 0.15794 0.15994 0.16006 0.16036 Eigenvalues --- 0.16082 0.16273 0.17876 0.18943 0.24442 Eigenvalues --- 0.24755 0.34785 0.35725 0.36169 0.36811 Eigenvalues --- 0.37123 0.37185 0.37230 0.37230 0.37240 Eigenvalues --- 0.37243 0.38314 0.44624 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-5.57385856D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.58916 -0.58916 Iteration 1 RMS(Cart)= 0.16176473 RMS(Int)= 0.03241321 Iteration 2 RMS(Cart)= 0.04017263 RMS(Int)= 0.00108035 Iteration 3 RMS(Cart)= 0.00119870 RMS(Int)= 0.00010194 Iteration 4 RMS(Cart)= 0.00000091 RMS(Int)= 0.00010193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73782 0.00043 -0.00171 -0.00062 -0.00234 2.73548 R2 2.73472 0.00221 -0.00325 0.00078 -0.00247 2.73224 R3 2.73590 0.00130 -0.00285 -0.00080 -0.00365 2.73225 R4 2.05856 -0.00014 -0.00033 0.00056 0.00022 2.05879 R5 2.07219 -0.00063 0.00381 0.00587 0.00968 2.08186 R6 2.08267 -0.00100 0.00085 -0.00218 -0.00133 2.08133 R7 2.05939 -0.00037 -0.00025 -0.00030 -0.00056 2.05883 R8 2.07066 -0.00054 0.00337 0.00551 0.00888 2.07954 R9 2.08104 -0.00017 -0.00003 -0.00186 -0.00188 2.07916 R10 2.05995 -0.00060 -0.00013 -0.00076 -0.00089 2.05906 R11 2.07099 -0.00066 0.00344 0.00517 0.00861 2.07959 R12 2.08251 -0.00057 0.00059 -0.00168 -0.00109 2.08143 A1 2.08597 0.00058 -0.00116 0.00507 0.00356 2.08952 A2 2.09423 -0.00090 0.00000 -0.00205 -0.00241 2.09182 A3 2.08865 0.00042 -0.00009 0.00584 0.00541 2.09406 A4 1.92618 0.00083 0.00275 0.00877 0.01144 1.93762 A5 1.91035 -0.00028 -0.00200 -0.00402 -0.00602 1.90433 A6 1.90915 -0.00195 0.00429 -0.00374 0.00045 1.90959 A7 1.93676 -0.00039 -0.00211 -0.01080 -0.01290 1.92386 A8 1.91086 0.00068 0.00447 0.01250 0.01680 1.92766 A9 1.86956 0.00109 -0.00750 -0.00304 -0.01057 1.85899 A10 1.92510 0.00085 0.00237 0.00794 0.01028 1.93538 A11 1.91205 -0.00004 -0.00116 -0.00078 -0.00195 1.91010 A12 1.89815 -0.00036 -0.00013 -0.00285 -0.00304 1.89511 A13 1.93925 -0.00062 -0.00140 -0.01109 -0.01248 1.92677 A14 1.91208 -0.00006 0.00536 0.01106 0.01635 1.92842 A15 1.87614 0.00022 -0.00516 -0.00445 -0.00965 1.86649 A16 1.93261 -0.00059 0.00435 0.00232 0.00660 1.93921 A17 1.90867 0.00057 -0.00287 -0.00133 -0.00421 1.90446 A18 1.89703 -0.00019 0.00082 0.00251 0.00325 1.90028 A19 1.93809 -0.00026 -0.00158 -0.00936 -0.01094 1.92715 A20 1.90970 0.00043 0.00450 0.01145 0.01582 1.92552 A21 1.87645 0.00006 -0.00538 -0.00555 -0.01095 1.86550 D1 -3.07481 0.00035 -0.10064 -0.11597 -0.21657 2.99180 D2 -0.93842 0.00021 -0.10280 -0.12642 -0.22928 -1.16770 D3 1.10500 0.00023 -0.11052 -0.13456 -0.24517 0.85983 D4 0.24844 -0.00034 -0.09245 -0.17221 -0.26455 -0.01610 D5 2.38483 -0.00047 -0.09461 -0.18266 -0.27725 2.10758 D6 -1.85493 -0.00045 -0.10232 -0.19080 -0.29314 -2.14807 D7 0.28373 -0.00020 -0.08333 -0.16120 -0.24456 0.03918 D8 2.42366 -0.00045 -0.08429 -0.17039 -0.25477 2.16890 D9 -1.81354 -0.00042 -0.09124 -0.17782 -0.26914 -2.08268 D10 -3.03893 0.00034 -0.09148 -0.10597 -0.19735 3.04691 D11 -0.89900 0.00009 -0.09245 -0.11516 -0.20756 -1.10656 D12 1.14698 0.00012 -0.09939 -0.12259 -0.22193 0.92505 D13 -3.02523 0.00038 -0.08634 -0.09291 -0.17922 3.07874 D14 -0.88408 0.00006 -0.08738 -0.10405 -0.19146 -1.07554 D15 1.15974 0.00034 -0.09500 -0.11003 -0.20509 0.95466 D16 0.29831 -0.00032 -0.07804 -0.14916 -0.22712 0.07118 D17 2.43946 -0.00064 -0.07908 -0.16029 -0.23936 2.20009 D18 -1.79991 -0.00036 -0.08669 -0.16627 -0.25299 -2.05290 Item Value Threshold Converged? Maximum Force 0.002208 0.000015 NO RMS Force 0.000656 0.000010 NO Maximum Displacement 0.462245 0.000060 NO RMS Displacement 0.192468 0.000040 NO Predicted change in Energy=-2.612318D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.243358 0.044723 0.001991 2 6 0 -0.190030 0.763109 -1.253592 3 1 0 -0.102931 0.075239 -2.093936 4 1 0 -1.098824 1.377247 -1.356630 5 1 0 0.660556 1.462656 -1.239235 6 6 0 -0.171752 0.773724 1.248541 7 1 0 -0.120328 1.846999 1.068489 8 1 0 -1.049283 0.530095 1.866248 9 1 0 0.715321 0.433328 1.803312 10 6 0 -0.200362 -1.400475 0.006674 11 1 0 -0.185390 -1.789316 1.024429 12 1 0 -1.073038 -1.788784 -0.539855 13 1 0 0.694765 -1.732159 -0.542791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.447553 0.000000 3 H 2.100848 1.089463 0.000000 4 H 2.086453 1.101675 1.797399 0.000000 5 H 2.090032 1.101394 1.799542 1.765359 0.000000 6 C 1.445842 2.502222 3.415373 2.830303 2.712267 7 H 2.097797 2.563539 3.624964 2.656938 2.466391 8 H 2.088194 3.244381 4.097015 3.332725 3.665684 9 H 2.077219 3.205164 3.998288 3.763952 3.212414 10 C 1.445846 2.503892 2.569006 3.222044 3.238979 11 H 2.100581 3.421150 3.634222 4.065823 4.051557 12 H 2.084158 2.793077 2.613591 3.269791 3.750512 13 H 2.081868 2.741251 2.511784 3.680719 3.270022 6 7 8 9 10 6 C 0.000000 7 H 1.089487 0.000000 8 H 1.100444 1.798225 0.000000 9 H 1.100245 1.799094 1.768375 0.000000 10 C 2.504036 3.417594 2.811722 2.725659 0.000000 11 H 2.572855 3.637164 2.614313 2.521524 1.089608 12 H 3.252249 4.088196 3.341720 3.691401 1.100473 13 H 3.199871 4.008862 3.736705 3.192798 1.101443 11 12 13 11 H 0.000000 12 H 1.798584 0.000000 13 H 1.798366 1.768711 0.000000 Stoichiometry C3H9N(1+,2) Framework group C1[X(C3H9N)] 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 7 0 -0.001446 0.000880 -0.048198 2 6 0 1.016384 -1.026841 0.008536 3 1 0 0.568695 -2.015096 0.107814 4 1 0 1.630659 -0.976902 -0.904624 5 1 0 1.693931 -0.824781 0.853031 6 6 0 0.382364 1.393723 0.007797 7 1 0 1.466105 1.496577 0.051485 8 1 0 -0.017601 1.919519 -0.872284 9 1 0 -0.083882 1.850541 0.893502 10 6 0 -1.398805 -0.366286 0.007006 11 1 0 -2.036537 0.517134 0.017575 12 1 0 -1.638702 -1.002626 -0.858189 13 1 0 -1.572200 -0.974105 0.909042 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4616804 8.4463839 4.5921572 Standard basis: 6-31G(d,p) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 175 primitive gaussians, 105 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 137.1572402417 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= 105 RedAO= T EigKep= 6.59D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993546 0.000993 -0.000157 0.113421 Ang= 13.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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=31957817. 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) = -174.210228972 A.U. after 15 cycles NFock= 15 Conv=0.38D-09 -V/T= 2.0103 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, 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 7 0.006442866 0.001115959 -0.001093213 2 6 -0.001305305 0.004730616 -0.002179800 3 1 -0.000712993 -0.000177545 0.000615964 4 1 0.000684344 -0.001634806 0.000160061 5 1 -0.001136240 -0.002549647 0.000461027 6 6 -0.001319364 -0.000275463 0.004477876 7 1 -0.000479581 -0.000527259 -0.000081478 8 1 0.000717059 0.000344033 -0.001228116 9 1 -0.000617726 0.001088868 -0.000564716 10 6 -0.001581404 -0.004102641 -0.002812539 11 1 -0.000483518 0.000791285 -0.000269866 12 1 0.000872123 0.000496703 0.001092590 13 1 -0.001080260 0.000699898 0.001422211 ------------------------------------------------------------------- Cartesian Forces: Max 0.006442866 RMS 0.001930464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002490951 RMS 0.000961635 Search for a local minimum. Step number 17 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 16 17 DE= 9.05D-05 DEPred=-2.61D-04 R=-3.47D-01 Trust test=-3.47D-01 RLast= 1.00D+00 DXMaxT set to 1.73D-01 ITU= -1 1 0 0 1 0 0 -1 -1 -1 0 1 1 1 1 1 0 Eigenvalues --- 0.00115 0.00760 0.00776 0.01515 0.07201 Eigenvalues --- 0.07263 0.07323 0.07661 0.07698 0.07820 Eigenvalues --- 0.15017 0.15377 0.15941 0.15994 0.16050 Eigenvalues --- 0.16065 0.16086 0.17385 0.18991 0.24391 Eigenvalues --- 0.24743 0.34290 0.35721 0.36336 0.36770 Eigenvalues --- 0.37148 0.37196 0.37223 0.37230 0.37231 Eigenvalues --- 0.37249 0.37903 0.44361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-1.30815974D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.58714 -1.29550 1.70835 Iteration 1 RMS(Cart)= 0.16335645 RMS(Int)= 0.10096721 Iteration 2 RMS(Cart)= 0.13852601 RMS(Int)= 0.01171127 Iteration 3 RMS(Cart)= 0.01205219 RMS(Int)= 0.00008117 Iteration 4 RMS(Cart)= 0.00007505 RMS(Int)= 0.00005733 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73548 0.00091 0.00594 0.00146 0.00740 2.74288 R2 2.73224 0.00248 0.01044 0.00053 0.01098 2.74322 R3 2.73225 0.00204 0.00977 0.00070 0.01047 2.74272 R4 2.05879 -0.00042 0.00087 -0.00007 0.00080 2.05958 R5 2.08186 -0.00149 -0.01504 -0.00032 -0.01536 2.06650 R6 2.08133 -0.00249 -0.00192 0.00042 -0.00150 2.07983 R7 2.05883 -0.00053 0.00096 -0.00025 0.00071 2.05954 R8 2.07954 -0.00134 -0.01342 -0.00014 -0.01357 2.06597 R9 2.07916 -0.00112 0.00085 0.00033 0.00118 2.08034 R10 2.05906 -0.00054 0.00074 -0.00018 0.00056 2.05962 R11 2.07959 -0.00141 -0.01352 -0.00016 -0.01368 2.06591 R12 2.08143 -0.00180 -0.00128 0.00033 -0.00095 2.08048 A1 2.08952 0.00077 0.00190 0.00124 0.00300 2.09252 A2 2.09182 -0.00025 0.00100 -0.00076 0.00008 2.09190 A3 2.09406 -0.00038 -0.00198 -0.00023 -0.00236 2.09170 A4 1.93762 -0.00073 -0.01270 0.00017 -0.01247 1.92515 A5 1.90433 -0.00032 0.00828 0.00253 0.01081 1.91514 A6 1.90959 -0.00094 -0.01263 0.00153 -0.01103 1.89857 A7 1.92386 0.00001 0.01144 -0.00188 0.00954 1.93341 A8 1.92766 0.00068 -0.01988 -0.00265 -0.02239 1.90527 A9 1.85899 0.00136 0.02612 0.00040 0.02652 1.88551 A10 1.93538 -0.00046 -0.01111 0.00085 -0.01023 1.92515 A11 1.91010 -0.00069 0.00418 0.00156 0.00574 1.91584 A12 1.89511 0.00095 0.00163 0.00087 0.00254 1.89765 A13 1.92677 0.00002 0.00920 -0.00158 0.00762 1.93439 A14 1.92842 -0.00019 -0.02230 -0.00190 -0.02412 1.90430 A15 1.86649 0.00042 0.01894 0.00024 0.01918 1.88567 A16 1.93921 -0.00116 -0.01533 0.00112 -0.01416 1.92505 A17 1.90446 0.00024 0.01006 0.00144 0.01150 1.91596 A18 1.90028 0.00010 -0.00372 0.00067 -0.00299 1.89728 A19 1.92715 0.00002 0.00910 -0.00146 0.00763 1.93478 A20 1.92552 0.00034 -0.01958 -0.00194 -0.02140 1.90412 A21 1.86550 0.00052 0.02012 0.00018 0.02029 1.88579 D1 2.99180 0.00100 0.38123 -0.00139 0.37979 -2.91159 D2 -1.16770 0.00033 0.39273 -0.00195 0.39080 -0.77690 D3 0.85983 0.00126 0.42167 0.00081 0.42255 1.28238 D4 -0.01610 -0.00022 0.37728 -0.00350 0.37371 0.35761 D5 2.10758 -0.00089 0.38879 -0.00406 0.38472 2.49230 D6 -2.14807 0.00004 0.41772 -0.00131 0.41647 -1.73160 D7 0.03918 -0.00010 0.34259 -0.00261 0.33993 0.37911 D8 2.16890 -0.00085 0.34959 -0.00299 0.34659 2.51549 D9 -2.08268 -0.00020 0.37567 -0.00136 0.37432 -1.70835 D10 3.04691 0.00113 0.34675 -0.00053 0.34620 -2.89008 D11 -1.10656 0.00038 0.35375 -0.00091 0.35286 -0.75370 D12 0.92505 0.00104 0.37983 0.00071 0.38059 1.30564 D13 3.07874 0.00097 0.32436 -0.00036 0.32392 -2.88053 D14 -1.07554 0.00041 0.33243 -0.00050 0.33191 -0.74363 D15 0.95466 0.00122 0.36013 0.00089 0.36105 1.31570 D16 0.07118 -0.00034 0.32005 -0.00259 0.31743 0.38861 D17 2.20009 -0.00090 0.32811 -0.00272 0.32541 2.52551 D18 -2.05290 -0.00010 0.35582 -0.00134 0.35455 -1.69834 Item Value Threshold Converged? Maximum Force 0.002491 0.000015 NO RMS Force 0.000962 0.000010 NO Maximum Displacement 0.726851 0.000060 NO RMS Displacement 0.296121 0.000040 NO Predicted change in Energy=-4.484795D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.251977 0.046174 -0.000442 2 6 0 -0.199869 0.770953 -1.256922 3 1 0 -0.487564 0.119156 -2.081689 4 1 0 -0.855215 1.644918 -1.206415 5 1 0 0.829307 1.125761 -1.418880 6 6 0 -0.190761 0.770886 1.255876 7 1 0 -0.489609 1.808604 1.108785 8 1 0 -0.830945 0.283058 1.995752 9 1 0 0.844344 0.743476 1.629659 10 6 0 -0.204710 -1.404441 -0.000564 11 1 0 -0.514967 -1.792915 0.969344 12 1 0 -0.841968 -1.795232 -0.798276 13 1 0 0.829281 -1.724012 -0.202584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.451469 0.000000 3 H 2.095810 1.089885 0.000000 4 H 2.091471 1.093547 1.797003 0.000000 5 H 2.084862 1.100601 1.785138 1.775466 0.000000 6 C 1.451650 2.512814 3.413529 2.695980 2.884578 7 H 2.095951 2.599469 3.610175 2.349599 2.931707 8 H 2.091914 3.349057 4.095155 3.479816 3.889253 9 H 2.084557 3.069770 3.992225 3.427013 3.072452 10 C 1.451384 2.512130 2.594694 3.343026 3.079404 11 H 2.095685 3.410126 3.600773 4.082694 4.003667 12 H 2.091747 2.684762 2.331873 3.464301 3.422062 13 H 2.084115 2.897521 2.943193 3.898063 3.098480 6 7 8 9 10 6 C 0.000000 7 H 1.089864 0.000000 8 H 1.093265 1.797361 0.000000 9 H 1.100867 1.784724 1.775556 0.000000 10 C 2.512147 3.411082 2.687954 2.893387 0.000000 11 H 2.600055 3.604306 2.337310 2.952460 1.089905 12 H 3.350906 4.092514 3.482241 3.896608 1.093235 13 H 3.064654 3.992309 3.408424 3.073408 1.100942 11 12 13 11 H 0.000000 12 H 1.797614 0.000000 13 H 1.784702 1.775668 0.000000 Stoichiometry C3H9N(1+,2) Framework group C1[X(C3H9N)] 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 7 0 0.000137 0.000048 -0.050413 2 6 0 1.348845 0.533768 0.003345 3 1 0 2.070437 -0.232849 -0.278528 4 1 0 1.428566 1.402649 -0.655848 5 1 0 1.557723 0.865947 1.031620 6 6 0 -1.137024 0.900767 0.003067 7 1 0 -0.839005 1.904455 -0.299584 8 1 0 -1.938247 0.523235 -0.637822 9 1 0 -1.513991 0.933109 1.036875 10 6 0 -0.211788 -1.434789 0.002945 11 1 0 -1.227078 -1.678885 -0.309300 12 1 0 0.522243 -1.940894 -0.629683 13 1 0 -0.061805 -1.775578 1.039015 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4142820 8.4095208 4.5700642 Standard basis: 6-31G(d,p) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 175 primitive gaussians, 105 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 136.9297395728 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= 105 RedAO= T EigKep= 6.88D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.834935 -0.001557 -0.000034 -0.550347 Ang= -66.78 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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=31957817. 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) = -174.210056385 A.U. after 15 cycles NFock= 15 Conv=0.82D-09 -V/T= 2.0103 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, 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 7 -0.001150841 -0.000124794 0.000004676 2 6 -0.000471417 -0.000713358 -0.000346807 3 1 0.000348868 0.000042633 0.000144327 4 1 0.000116204 0.000021929 0.000283584 5 1 0.000382900 0.000451054 0.000248008 6 6 -0.000336578 0.000564568 -0.000515367 7 1 0.000328303 -0.000010867 -0.000092146 8 1 0.000068328 -0.000174978 -0.000176156 9 1 0.000318545 -0.000344325 0.000197113 10 6 -0.000386046 0.000070022 0.000663374 11 1 0.000353286 0.000044737 0.000004951 12 1 0.000092751 0.000217577 -0.000027173 13 1 0.000335697 -0.000044200 -0.000388386 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150841 RMS 0.000358915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474488 RMS 0.000248897 Search for a local minimum. Step number 18 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 14 13 15 16 17 18 DE= 1.73D-04 DEPred=-4.48D-04 R=-3.85D-01 Trust test=-3.85D-01 RLast= 1.54D+00 DXMaxT set to 8.65D-02 ITU= -1 -1 1 0 0 1 0 0 -1 -1 -1 0 1 1 1 1 1 0 Eigenvalues --- 0.00078 0.00758 0.00774 0.01164 0.07257 Eigenvalues --- 0.07374 0.07383 0.07467 0.07638 0.07692 Eigenvalues --- 0.15232 0.15504 0.15989 0.16025 0.16065 Eigenvalues --- 0.16087 0.16203 0.17764 0.20397 0.24668 Eigenvalues --- 0.25850 0.34737 0.35789 0.36415 0.36920 Eigenvalues --- 0.37157 0.37189 0.37227 0.37231 0.37237 Eigenvalues --- 0.37348 0.37992 0.46830 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-2.39815281D-05. DidBck=T Rises=T En-DIIS coefs: 0.47126 0.52874 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.15077393 RMS(Int)= 0.01564872 Iteration 2 RMS(Cart)= 0.01716172 RMS(Int)= 0.00017365 Iteration 3 RMS(Cart)= 0.00021067 RMS(Int)= 0.00006855 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74288 -0.00037 -0.00391 0.00192 -0.00199 2.74088 R2 2.74322 -0.00047 -0.00580 0.00225 -0.00355 2.73967 R3 2.74272 -0.00028 -0.00553 0.00286 -0.00267 2.74005 R4 2.05958 -0.00023 -0.00042 0.00002 -0.00040 2.05918 R5 2.06650 -0.00004 0.00812 -0.00107 0.00705 2.07355 R6 2.07983 0.00047 0.00079 -0.00225 -0.00146 2.07837 R7 2.05954 -0.00009 -0.00038 -0.00001 -0.00039 2.05916 R8 2.06597 -0.00008 0.00717 -0.00079 0.00638 2.07235 R9 2.08034 0.00038 -0.00062 -0.00117 -0.00179 2.07854 R10 2.05962 -0.00011 -0.00030 -0.00002 -0.00031 2.05931 R11 2.06591 -0.00011 0.00723 -0.00107 0.00617 2.07208 R12 2.08048 0.00040 0.00050 -0.00185 -0.00135 2.07913 A1 2.09252 -0.00036 -0.00158 0.00303 0.00119 2.09371 A2 2.09190 0.00028 -0.00004 0.00028 -0.00002 2.09188 A3 2.09170 0.00006 0.00125 0.00167 0.00268 2.09438 A4 1.92515 0.00019 0.00659 -0.00248 0.00416 1.92931 A5 1.91514 -0.00034 -0.00571 -0.00050 -0.00622 1.90892 A6 1.89857 -0.00024 0.00583 -0.00129 0.00461 1.90317 A7 1.93341 0.00030 -0.00505 -0.00273 -0.00779 1.92561 A8 1.90527 0.00012 0.01184 0.00111 0.01307 1.91834 A9 1.88551 -0.00005 -0.01402 0.00611 -0.00790 1.87761 A10 1.92515 0.00010 0.00541 -0.00087 0.00454 1.92969 A11 1.91584 -0.00030 -0.00303 -0.00200 -0.00502 1.91082 A12 1.89765 -0.00019 -0.00134 0.00218 0.00087 1.89852 A13 1.93439 0.00029 -0.00403 -0.00276 -0.00680 1.92759 A14 1.90430 0.00009 0.01275 0.00008 0.01285 1.91716 A15 1.88567 0.00001 -0.01014 0.00358 -0.00653 1.87914 A16 1.92505 0.00016 0.00749 -0.00181 0.00570 1.93076 A17 1.91596 -0.00027 -0.00608 0.00043 -0.00564 1.91032 A18 1.89728 -0.00015 0.00158 0.00063 0.00227 1.89955 A19 1.93478 0.00024 -0.00404 -0.00247 -0.00652 1.92826 A20 1.90412 0.00004 0.01131 0.00019 0.01158 1.91570 A21 1.88579 -0.00002 -0.01073 0.00319 -0.00751 1.87828 D1 -2.91159 -0.00034 -0.20081 0.02612 -0.17477 -3.08636 D2 -0.77690 -0.00007 -0.20663 0.02073 -0.18591 -0.96281 D3 1.28238 -0.00046 -0.22342 0.02706 -0.19633 1.08605 D4 0.35761 -0.00011 -0.19760 -0.01874 -0.21637 0.14123 D5 2.49230 0.00017 -0.20342 -0.02413 -0.22752 2.26478 D6 -1.73160 -0.00022 -0.22020 -0.01780 -0.23794 -1.96954 D7 0.37911 -0.00013 -0.17974 -0.02266 -0.20243 0.17668 D8 2.51549 0.00010 -0.18326 -0.02804 -0.21130 2.30419 D9 -1.70835 -0.00018 -0.19792 -0.02359 -0.22153 -1.92988 D10 -2.89008 -0.00035 -0.18305 0.02209 -0.16096 -3.05104 D11 -0.75370 -0.00012 -0.18657 0.01671 -0.16983 -0.92352 D12 1.30564 -0.00040 -0.20124 0.02116 -0.18006 1.12558 D13 -2.88053 -0.00038 -0.17127 0.02439 -0.14691 -3.02744 D14 -0.74363 -0.00015 -0.17549 0.02038 -0.15509 -0.89872 D15 1.31570 -0.00042 -0.19090 0.02485 -0.16604 1.14967 D16 0.38861 -0.00011 -0.16784 -0.02054 -0.18842 0.20019 D17 2.52551 0.00012 -0.17206 -0.02456 -0.19660 2.32891 D18 -1.69834 -0.00015 -0.18747 -0.02009 -0.20755 -1.90589 Item Value Threshold Converged? Maximum Force 0.000474 0.000015 NO RMS Force 0.000249 0.000010 NO Maximum Displacement 0.366671 0.000060 NO RMS Displacement 0.157287 0.000040 NO Predicted change in Energy=-2.863053D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.226801 0.046222 0.000766 2 6 0 -0.193586 0.767590 -1.257099 3 1 0 -0.293531 0.078870 -2.095585 4 1 0 -1.003104 1.508148 -1.273477 5 1 0 0.757976 1.313916 -1.332458 6 6 0 -0.178709 0.773514 1.253990 7 1 0 -0.299294 1.842568 1.080961 8 1 0 -0.964939 0.402623 1.922499 9 1 0 0.789771 0.580560 1.738381 10 6 0 -0.199998 -1.403501 0.002399 11 1 0 -0.346485 -1.788987 1.011098 12 1 0 -0.977787 -1.783876 -0.670406 13 1 0 0.771835 -1.741260 -0.387424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.450413 0.000000 3 H 2.097667 1.089671 0.000000 4 H 2.088916 1.097276 1.795047 0.000000 5 H 2.086701 1.099828 1.792587 1.772740 0.000000 6 C 1.449772 2.511140 3.422772 2.758153 2.803414 7 H 2.097364 2.575515 3.633333 2.480033 2.687356 8 H 2.089241 3.292116 4.086638 3.381997 3.793895 9 H 2.082845 3.158302 4.015536 3.625756 3.157352 10 C 1.449972 2.509982 2.570547 3.278802 3.175517 11 H 2.098354 3.421138 3.625352 4.064669 4.042289 12 H 2.088950 2.732976 2.443188 3.346903 3.612132 13 H 2.084000 2.825367 2.713981 3.807118 3.198027 6 7 8 9 10 6 C 0.000000 7 H 1.089659 0.000000 8 H 1.096641 1.795748 0.000000 9 H 1.099918 1.791907 1.773294 0.000000 10 C 2.511241 3.422006 2.744815 2.815986 0.000000 11 H 2.579449 3.632534 2.452814 2.726678 1.089740 12 H 3.298798 4.083961 3.391770 3.810128 1.096497 13 H 3.149899 4.018370 3.598384 3.148049 1.100228 11 12 13 11 H 0.000000 12 H 1.796114 0.000000 13 H 1.791308 1.772871 0.000000 Stoichiometry C3H9N(1+,2) Framework group C1[X(C3H9N)] 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 7 0 -0.000651 -0.000317 -0.033074 2 6 0 0.661999 1.289356 0.003489 3 1 0 1.741038 1.167503 -0.087126 4 1 0 0.279697 1.918212 -0.810390 5 1 0 0.419967 1.790410 0.952165 6 6 0 -1.448211 -0.071835 0.002910 7 1 0 -1.883614 0.919076 -0.123092 8 1 0 -1.800684 -0.748112 -0.785147 9 1 0 -1.757838 -0.495577 0.969550 10 6 0 0.786446 -1.217540 0.002510 11 1 0 0.151078 -2.090030 -0.147828 12 1 0 1.564454 -1.172003 -0.768811 13 1 0 1.289053 -1.287148 0.978749 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4233341 8.4162878 4.5729718 Standard basis: 6-31G(d,p) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 175 primitive gaussians, 105 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 136.9682994090 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= 105 RedAO= T EigKep= 6.70D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.935718 0.000348 0.000827 -0.352747 Ang= 41.31 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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=31957817. 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) = -174.210614565 A.U. after 15 cycles NFock= 15 Conv=0.34D-09 -V/T= 2.0103 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, 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 7 0.000132715 -0.000084461 -0.000557123 2 6 -0.000453012 0.000126857 -0.001020209 3 1 0.000265063 0.000059747 0.000458374 4 1 0.000316028 -0.000315596 0.000510762 5 1 -0.000231474 -0.000045201 0.000430259 6 6 -0.000523403 0.000807097 0.000544730 7 1 0.000324659 -0.000319103 -0.000234115 8 1 0.000318934 -0.000243196 -0.000501698 9 1 -0.000085876 -0.000165318 0.000107705 10 6 -0.000619982 -0.000977165 0.000458094 11 1 0.000338514 0.000447424 -0.000153353 12 1 0.000306207 0.000518589 0.000126036 13 1 -0.000088372 0.000190325 -0.000169462 ------------------------------------------------------------------- Cartesian Forces: Max 0.001020209 RMS 0.000419524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000587891 RMS 0.000290301 Search for a local minimum. Step number 19 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 16 18 19 DE= -5.58D-04 DEPred=-2.86D-04 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 8.20D-01 DXNew= 1.4546D-01 2.4598D+00 Trust test= 1.95D+00 RLast= 8.20D-01 DXMaxT set to 1.45D-01 ITU= 1 -1 -1 1 0 0 1 0 0 -1 -1 -1 0 1 1 1 1 1 0 Eigenvalues --- 0.00019 0.00756 0.00773 0.01029 0.07236 Eigenvalues --- 0.07323 0.07358 0.07471 0.07636 0.07690 Eigenvalues --- 0.15003 0.15449 0.15990 0.16019 0.16055 Eigenvalues --- 0.16076 0.16189 0.17677 0.20646 0.24783 Eigenvalues --- 0.26336 0.34849 0.35787 0.36563 0.36957 Eigenvalues --- 0.37166 0.37192 0.37229 0.37231 0.37236 Eigenvalues --- 0.37469 0.37820 0.47857 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.40497500D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.02331 0.45326 0.52343 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03132191 RMS(Int)= 0.00059656 Iteration 2 RMS(Cart)= 0.00061640 RMS(Int)= 0.00005808 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00005808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74088 -0.00042 -0.00193 0.00185 -0.00008 2.74081 R2 2.73967 -0.00003 -0.00228 0.00237 0.00009 2.73976 R3 2.74005 -0.00018 -0.00287 0.00287 -0.00001 2.74004 R4 2.05918 -0.00041 -0.00002 0.00000 -0.00002 2.05916 R5 2.07355 -0.00045 0.00116 0.00002 0.00118 2.07473 R6 2.07837 -0.00025 0.00221 -0.00335 -0.00114 2.07723 R7 2.05916 -0.00031 0.00001 -0.00012 -0.00012 2.05904 R8 2.07235 -0.00045 0.00087 0.00026 0.00113 2.07348 R9 2.07854 0.00000 0.00114 -0.00201 -0.00087 2.07767 R10 2.05931 -0.00035 0.00001 -0.00017 -0.00016 2.05915 R11 2.07208 -0.00047 0.00114 -0.00012 0.00102 2.07310 R12 2.07913 -0.00008 0.00181 -0.00274 -0.00092 2.07821 A1 2.09371 -0.00028 -0.00273 0.00340 0.00088 2.09459 A2 2.09188 0.00046 -0.00002 -0.00046 -0.00027 2.09161 A3 2.09438 -0.00018 -0.00138 0.00200 0.00084 2.09522 A4 1.92931 -0.00005 0.00246 -0.00174 0.00077 1.93008 A5 1.90892 -0.00059 0.00042 -0.00206 -0.00164 1.90728 A6 1.90317 -0.00043 0.00127 -0.00151 -0.00019 1.90299 A7 1.92561 0.00052 0.00262 -0.00486 -0.00224 1.92337 A8 1.91834 0.00031 -0.00105 0.00420 0.00324 1.92158 A9 1.87761 0.00024 -0.00617 0.00618 0.00002 1.87763 A10 1.92969 -0.00021 0.00092 -0.00003 0.00090 1.93059 A11 1.91082 -0.00056 0.00190 -0.00324 -0.00133 1.90949 A12 1.89852 0.00010 -0.00217 0.00247 0.00032 1.89884 A13 1.92759 0.00052 0.00265 -0.00484 -0.00218 1.92541 A14 1.91716 0.00010 0.00007 0.00271 0.00281 1.91997 A15 1.87914 0.00006 -0.00366 0.00311 -0.00053 1.87861 A16 1.93076 -0.00032 0.00184 -0.00167 0.00020 1.93096 A17 1.91032 -0.00042 -0.00051 -0.00054 -0.00104 1.90928 A18 1.89955 -0.00017 -0.00065 0.00111 0.00051 1.90006 A19 1.92826 0.00052 0.00237 -0.00421 -0.00184 1.92642 A20 1.91570 0.00023 -0.00011 0.00286 0.00281 1.91851 A21 1.87828 0.00017 -0.00329 0.00263 -0.00064 1.87765 D1 -3.08636 -0.00012 -0.02810 0.00180 -0.02635 -3.11271 D2 -0.96281 0.00010 -0.02298 -0.00673 -0.02972 -0.99253 D3 1.08605 -0.00020 -0.02942 -0.00134 -0.03073 1.05532 D4 0.14123 -0.00018 0.01572 -0.06428 -0.04859 0.09264 D5 2.26478 0.00005 0.02084 -0.07281 -0.05196 2.21282 D6 -1.96954 -0.00025 0.01440 -0.06741 -0.05297 -2.02251 D7 0.17668 -0.00018 0.01978 -0.06672 -0.04694 0.12975 D8 2.30419 -0.00005 0.02495 -0.07493 -0.04996 2.25424 D9 -1.92988 -0.00024 0.02043 -0.07161 -0.05117 -1.98105 D10 -3.05104 -0.00009 -0.02401 -0.00067 -0.02470 -3.07574 D11 -0.92352 0.00004 -0.01883 -0.00888 -0.02772 -0.95124 D12 1.12558 -0.00015 -0.02335 -0.00557 -0.02893 1.09665 D13 -3.02744 -0.00017 -0.02607 0.00488 -0.02119 -3.04863 D14 -0.89872 -0.00001 -0.02226 -0.00183 -0.02406 -0.92278 D15 1.14967 -0.00014 -0.02682 0.00167 -0.02512 1.12455 D16 0.20019 -0.00022 0.01788 -0.06128 -0.04345 0.15674 D17 2.32891 -0.00005 0.02169 -0.06799 -0.04631 2.28260 D18 -1.90589 -0.00019 0.01713 -0.06450 -0.04737 -1.95327 Item Value Threshold Converged? Maximum Force 0.000588 0.000015 NO RMS Force 0.000290 0.000010 NO Maximum Displacement 0.070830 0.000060 NO RMS Displacement 0.031328 0.000040 NO Predicted change in Energy=-7.634894D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.214918 0.046398 0.000908 2 6 0 -0.191539 0.767102 -1.257511 3 1 0 -0.256486 0.075018 -2.096651 4 1 0 -1.029530 1.475905 -1.284932 5 1 0 0.738415 1.349873 -1.319629 6 6 0 -0.175278 0.774163 1.254209 7 1 0 -0.261813 1.845987 1.078340 8 1 0 -0.989491 0.427567 1.902950 9 1 0 0.773662 0.551887 1.763043 10 6 0 -0.197812 -1.403469 0.002418 11 1 0 -0.313646 -1.787828 1.015432 12 1 0 -1.002374 -1.777938 -0.642519 13 1 0 0.756156 -1.748278 -0.422414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.450372 0.000000 3 H 2.098166 1.089658 0.000000 4 H 2.088173 1.097899 1.794148 0.000000 5 H 2.086075 1.099225 1.794115 1.772771 0.000000 6 C 1.449819 2.511782 3.423983 2.769372 2.791221 7 H 2.097994 2.573933 3.635509 2.512251 2.645154 8 H 2.088783 3.277273 4.081469 3.356070 3.771117 9 H 2.082770 3.178313 4.023164 3.659981 3.184477 10 C 1.449969 2.509749 2.568162 3.261873 3.194562 11 H 2.098425 3.421819 3.627467 4.056613 4.050248 12 H 2.088609 2.740967 2.470687 3.316764 3.643080 13 H 2.083998 2.814720 2.674495 3.785230 3.225500 6 7 8 9 10 6 C 0.000000 7 H 1.089598 0.000000 8 H 1.097241 1.794829 0.000000 9 H 1.099457 1.793243 1.773059 0.000000 10 C 2.511886 3.423547 2.755263 2.804814 0.000000 11 H 2.576811 3.634729 2.480409 2.686155 1.089654 12 H 3.285557 4.079537 3.368060 3.790662 1.097037 13 H 3.168807 4.025825 3.631653 3.172899 1.099740 11 12 13 11 H 0.000000 12 H 1.795339 0.000000 13 H 1.792607 1.772499 0.000000 Stoichiometry C3H9N(1+,2) Framework group C1[X(C3H9N)] 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 7 0 -0.000897 -0.000263 -0.024418 2 6 0 0.684420 1.277693 0.002899 3 1 0 1.763312 1.135122 -0.052064 4 1 0 0.339774 1.891917 -0.839318 5 1 0 0.420008 1.806514 0.929576 6 6 0 -1.449722 -0.046876 0.002231 7 1 0 -1.867546 0.955207 -0.089841 8 1 0 -1.808991 -0.685946 -0.814134 9 1 0 -1.772098 -0.503287 0.949105 10 6 0 0.765687 -1.230740 0.001772 11 1 0 0.111170 -2.093583 -0.118456 12 1 0 1.518298 -1.208105 -0.796072 13 1 0 1.300040 -1.296456 0.960718 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4260535 8.4117021 4.5718736 Standard basis: 6-31G(d,p) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 175 primitive gaussians, 105 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 136.9630685447 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= 105 RedAO= T EigKep= 6.68D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.000053 0.000184 0.008536 Ang= -0.98 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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=31957817. 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) = -174.210685669 A.U. after 12 cycles NFock= 12 Conv=0.17D-09 -V/T= 2.0103 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, 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 7 -0.000104962 -0.000128775 -0.000643326 2 6 -0.000460017 0.000203378 -0.000866866 3 1 0.000297908 0.000034692 0.000506981 4 1 0.000377586 -0.000251388 0.000523947 5 1 -0.000210634 -0.000018642 0.000274071 6 6 -0.000519598 0.000684145 0.000526287 7 1 0.000348809 -0.000337564 -0.000306764 8 1 0.000361252 -0.000313559 -0.000493766 9 1 -0.000089455 -0.000092914 0.000125762 10 6 -0.000652842 -0.000912395 0.000542479 11 1 0.000371698 0.000427915 -0.000141581 12 1 0.000330485 0.000554038 0.000069122 13 1 -0.000050232 0.000151069 -0.000116346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912395 RMS 0.000411281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000602330 RMS 0.000296847 Search for a local minimum. Step number 20 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 16 17 19 20 DE= -7.11D-05 DEPred=-7.63D-05 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 2.4464D-01 5.0120D-01 Trust test= 9.31D-01 RLast= 1.67D-01 DXMaxT set to 2.45D-01 ITU= 1 1 -1 -1 1 0 0 1 0 0 -1 -1 -1 0 1 1 1 1 1 0 Eigenvalues --- 0.00071 0.00733 0.00772 0.00857 0.07254 Eigenvalues --- 0.07290 0.07359 0.07529 0.07640 0.07690 Eigenvalues --- 0.14772 0.15469 0.15969 0.16028 0.16046 Eigenvalues --- 0.16077 0.16184 0.17668 0.20160 0.24798 Eigenvalues --- 0.26575 0.35107 0.35772 0.36567 0.36995 Eigenvalues --- 0.37123 0.37182 0.37228 0.37234 0.37236 Eigenvalues --- 0.37404 0.37885 0.45134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.25607703D-05. DidBck=F Rises=F RFO-DIIS coefs: 5.61377 -6.29500 1.09117 0.05729 0.53277 Iteration 1 RMS(Cart)= 0.04753953 RMS(Int)= 0.00139751 Iteration 2 RMS(Cart)= 0.00139839 RMS(Int)= 0.00032323 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00032323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74081 -0.00040 -0.00013 0.00074 0.00060 2.74141 R2 2.73976 -0.00016 0.00122 0.00034 0.00156 2.74132 R3 2.74004 -0.00022 0.00023 0.00109 0.00132 2.74137 R4 2.05916 -0.00043 -0.00002 -0.00027 -0.00029 2.05887 R5 2.07473 -0.00046 -0.00251 -0.00041 -0.00292 2.07181 R6 2.07723 -0.00020 -0.00121 0.00078 -0.00043 2.07681 R7 2.05904 -0.00031 0.00000 -0.00016 -0.00017 2.05887 R8 2.07348 -0.00046 -0.00222 -0.00036 -0.00258 2.07090 R9 2.07767 0.00000 -0.00069 0.00068 -0.00002 2.07766 R10 2.05915 -0.00032 -0.00008 -0.00018 -0.00026 2.05889 R11 2.07310 -0.00047 -0.00217 -0.00043 -0.00260 2.07050 R12 2.07821 -0.00005 -0.00085 0.00070 -0.00015 2.07806 A1 2.09459 -0.00031 -0.00162 -0.00012 -0.00045 2.09415 A2 2.09161 0.00058 0.00003 0.00059 0.00194 2.09355 A3 2.09522 -0.00027 -0.00213 -0.00040 -0.00123 2.09399 A4 1.93008 -0.00018 -0.00217 -0.00051 -0.00263 1.92746 A5 1.90728 -0.00056 -0.00026 0.00042 0.00017 1.90745 A6 1.90299 -0.00021 -0.00234 0.00062 -0.00167 1.90132 A7 1.92337 0.00057 0.00401 0.00033 0.00435 1.92773 A8 1.92158 0.00023 -0.00276 -0.00105 -0.00372 1.91786 A9 1.87763 0.00015 0.00337 0.00022 0.00360 1.88123 A10 1.93059 -0.00034 -0.00292 -0.00004 -0.00292 1.92767 A11 1.90949 -0.00059 -0.00002 -0.00059 -0.00060 1.90889 A12 1.89884 0.00020 0.00013 0.00052 0.00070 1.89954 A13 1.92541 0.00060 0.00351 0.00061 0.00413 1.92953 A14 1.91997 0.00009 -0.00313 -0.00085 -0.00391 1.91606 A15 1.87861 0.00004 0.00233 0.00036 0.00271 1.88132 A16 1.93096 -0.00030 -0.00384 0.00055 -0.00325 1.92770 A17 1.90928 -0.00048 0.00015 0.00024 0.00040 1.90968 A18 1.90006 -0.00013 -0.00144 0.00027 -0.00111 1.89895 A19 1.92642 0.00056 0.00379 0.00028 0.00408 1.93050 A20 1.91851 0.00017 -0.00229 -0.00135 -0.00356 1.91495 A21 1.87765 0.00018 0.00355 0.00000 0.00356 1.88121 D1 -3.11271 -0.00012 0.06355 -0.00022 0.06336 -3.04934 D2 -0.99253 0.00011 0.06702 0.00014 0.06721 -0.92532 D3 1.05532 -0.00015 0.06960 0.00099 0.07068 1.12600 D4 0.09264 -0.00015 0.06002 -0.00150 0.05843 0.15107 D5 2.21282 0.00007 0.06348 -0.00114 0.06228 2.27510 D6 -2.02251 -0.00019 0.06606 -0.00029 0.06575 -1.95677 D7 0.12975 -0.00016 0.05349 -0.00293 0.05068 0.18043 D8 2.25424 -0.00001 0.05598 -0.00259 0.05355 2.30779 D9 -1.98105 -0.00018 0.05889 -0.00219 0.05687 -1.92418 D10 -3.07574 -0.00009 0.05751 -0.00161 0.05573 -3.02000 D11 -0.95124 0.00005 0.06000 -0.00126 0.05860 -0.89264 D12 1.09665 -0.00012 0.06292 -0.00087 0.06192 1.15858 D13 -3.04863 -0.00017 0.05355 -0.00210 0.05149 -2.99714 D14 -0.92278 0.00002 0.05591 -0.00124 0.05474 -0.86803 D15 1.12455 -0.00011 0.05948 -0.00095 0.05861 1.18316 D16 0.15674 -0.00020 0.05002 -0.00339 0.04653 0.20327 D17 2.28260 -0.00002 0.05238 -0.00253 0.04978 2.33238 D18 -1.95327 -0.00015 0.05594 -0.00224 0.05365 -1.89961 Item Value Threshold Converged? Maximum Force 0.000602 0.000015 NO RMS Force 0.000297 0.000010 NO Maximum Displacement 0.118724 0.000060 NO RMS Displacement 0.047541 0.000040 NO Predicted change in Energy=-1.272100D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.214725 0.046098 -0.000286 2 6 0 -0.193149 0.769015 -1.257836 3 1 0 -0.319312 0.081853 -2.093847 4 1 0 -0.990538 1.521455 -1.256753 5 1 0 0.766422 1.296883 -1.349369 6 6 0 -0.178726 0.773018 1.254571 7 1 0 -0.320703 1.839203 1.081018 8 1 0 -0.956518 0.384906 1.921914 9 1 0 0.794230 0.600831 1.736749 10 6 0 -0.198378 -1.404478 0.001625 11 1 0 -0.364894 -1.785704 1.008595 12 1 0 -0.966706 -1.778299 -0.684234 13 1 0 0.778344 -1.748395 -0.368503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.450692 0.000000 3 H 2.096477 1.089507 0.000000 4 H 2.087408 1.096356 1.795474 0.000000 5 H 2.084978 1.098999 1.791470 1.773674 0.000000 6 C 1.450647 2.512452 3.421897 2.743346 2.819263 7 H 2.096587 2.575231 3.628782 2.452512 2.717119 8 H 2.088038 3.292580 4.077280 3.375918 3.808085 9 H 2.083989 3.157648 4.022783 3.604719 3.163761 10 C 1.450670 2.512040 2.571927 3.282091 3.170706 11 H 2.096638 3.419473 3.621463 4.057158 4.042550 12 H 2.088465 2.723273 2.422042 3.349137 3.592057 13 H 2.083740 2.841138 2.744352 3.822283 3.199368 6 7 8 9 10 6 C 0.000000 7 H 1.089509 0.000000 8 H 1.095873 1.796203 0.000000 9 H 1.099449 1.790705 1.773705 0.000000 10 C 2.512320 3.420749 2.732065 2.831465 0.000000 11 H 2.577251 3.625900 2.428110 2.751241 1.089517 12 H 3.299863 4.076734 3.386970 3.823914 1.095661 13 H 3.147678 4.022422 3.578649 3.154553 1.099663 11 12 13 11 H 0.000000 12 H 1.796636 0.000000 13 H 1.790191 1.773634 0.000000 Stoichiometry C3H9N(1+,2) Framework group C1[X(C3H9N)] 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 7 0 -0.000064 0.000056 -0.023424 2 6 0 1.107921 0.936135 0.001738 3 1 0 2.054092 0.408888 -0.115711 4 1 0 0.977878 1.672864 -0.799709 5 1 0 1.097109 1.475950 0.958964 6 6 0 -1.364819 0.491193 0.001149 7 1 0 -1.383575 1.570615 -0.145565 8 1 0 -1.946750 -0.013233 -0.778498 9 1 0 -1.815118 0.239768 0.972129 10 6 0 0.257102 -1.427432 0.000769 11 1 0 -0.664395 -1.983164 -0.169685 12 1 0 1.003951 -1.675952 -0.761417 13 1 0 0.676031 -1.695507 0.981530 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4168829 8.4150430 4.5703419 Standard basis: 6-31G(d,p) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 175 primitive gaussians, 105 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 136.9563396316 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= 105 RedAO= T EigKep= 6.71D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982163 -0.000149 -0.000310 0.188030 Ang= -21.68 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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=31957817. 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) = -174.210557195 A.U. after 12 cycles NFock= 12 Conv=0.55D-09 -V/T= 2.0103 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, 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 7 -0.001384383 -0.000181306 -0.000137772 2 6 -0.000281007 -0.000784516 -0.000473423 3 1 0.000361037 0.000128795 0.000213240 4 1 0.000184618 0.000035651 0.000277734 5 1 0.000189731 0.000479864 0.000203786 6 6 -0.000240224 0.000721537 -0.000414898 7 1 0.000362034 -0.000159939 -0.000070384 8 1 0.000156930 -0.000181773 -0.000154935 9 1 0.000169022 -0.000320113 0.000293106 10 6 -0.000215684 -0.000007291 0.000828041 11 1 0.000370952 0.000107862 -0.000097820 12 1 0.000139321 0.000240910 -0.000050587 13 1 0.000187653 -0.000079679 -0.000416088 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384383 RMS 0.000388820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000437765 RMS 0.000227287 Search for a local minimum. Step number 21 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 16 19 20 21 DE= 1.28D-04 DEPred=-1.27D-04 R=-1.01D+00 Trust test=-1.01D+00 RLast= 2.47D-01 DXMaxT set to 1.22D-01 ITU= -1 1 1 -1 -1 1 0 0 1 0 0 -1 -1 -1 0 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00072 0.00729 0.00776 0.00977 0.07297 Eigenvalues --- 0.07343 0.07379 0.07638 0.07645 0.07720 Eigenvalues --- 0.14661 0.15432 0.15942 0.16026 0.16052 Eigenvalues --- 0.16071 0.16146 0.17587 0.19501 0.24755 Eigenvalues --- 0.25858 0.34598 0.35760 0.36487 0.36853 Eigenvalues --- 0.37121 0.37201 0.37226 0.37231 0.37237 Eigenvalues --- 0.37331 0.37652 0.42489 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.93511639D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.56341 0.00515 0.00810 0.00157 0.42178 Iteration 1 RMS(Cart)= 0.11186461 RMS(Int)= 0.00750124 Iteration 2 RMS(Cart)= 0.00776347 RMS(Int)= 0.00003384 Iteration 3 RMS(Cart)= 0.00002598 RMS(Int)= 0.00002843 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74141 -0.00025 -0.00251 0.00167 -0.00084 2.74057 R2 2.74132 -0.00026 -0.00385 0.00303 -0.00082 2.74050 R3 2.74137 -0.00026 -0.00386 0.00285 -0.00101 2.74036 R4 2.05887 -0.00029 -0.00003 -0.00072 -0.00075 2.05812 R5 2.07181 -0.00011 0.00426 -0.00001 0.00425 2.07606 R6 2.07681 0.00038 0.00193 -0.00393 -0.00200 2.07481 R7 2.05887 -0.00019 -0.00001 -0.00084 -0.00086 2.05802 R8 2.07090 -0.00014 0.00366 0.00023 0.00389 2.07479 R9 2.07766 0.00033 0.00065 -0.00249 -0.00185 2.07581 R10 2.05889 -0.00018 0.00008 -0.00085 -0.00078 2.05811 R11 2.07050 -0.00015 0.00385 -0.00012 0.00374 2.07423 R12 2.07806 0.00033 0.00143 -0.00310 -0.00167 2.07639 A1 2.09415 -0.00029 -0.00195 0.00230 0.00045 2.09460 A2 2.09355 0.00029 -0.00076 0.00092 0.00026 2.09381 A3 2.09399 -0.00002 0.00004 0.00052 0.00066 2.09465 A4 1.92746 0.00016 0.00431 -0.00194 0.00239 1.92985 A5 1.90745 -0.00030 -0.00129 -0.00387 -0.00516 1.90229 A6 1.90132 -0.00015 0.00351 -0.00094 0.00259 1.90391 A7 1.92773 0.00031 -0.00166 -0.00255 -0.00422 1.92351 A8 1.91786 0.00007 0.00414 0.00507 0.00925 1.92711 A9 1.88123 -0.00011 -0.00942 0.00435 -0.00508 1.87616 A10 1.92767 0.00004 0.00328 -0.00097 0.00230 1.92997 A11 1.90889 -0.00026 0.00054 -0.00510 -0.00456 1.90433 A12 1.89954 -0.00004 -0.00188 0.00365 0.00176 1.90130 A13 1.92953 0.00031 -0.00119 -0.00243 -0.00362 1.92591 A14 1.91606 0.00004 0.00523 0.00364 0.00886 1.92491 A15 1.88132 -0.00009 -0.00628 0.00134 -0.00493 1.87639 A16 1.92770 0.00008 0.00489 -0.00255 0.00234 1.93004 A17 1.90968 -0.00029 -0.00219 -0.00257 -0.00476 1.90492 A18 1.89895 -0.00007 0.00057 0.00135 0.00193 1.90088 A19 1.93050 0.00029 -0.00145 -0.00174 -0.00319 1.92731 A20 1.91495 0.00003 0.00447 0.00389 0.00837 1.92332 A21 1.88121 -0.00006 -0.00666 0.00177 -0.00488 1.87633 D1 -3.04934 -0.00034 -0.10250 -0.01382 -0.11636 3.11748 D2 -0.92532 -0.00005 -0.10265 -0.02077 -0.12344 -1.04876 D3 1.12600 -0.00044 -0.11271 -0.01828 -0.13100 0.99501 D4 0.15107 -0.00010 -0.07057 -0.08711 -0.15767 -0.00660 D5 2.27510 0.00019 -0.07072 -0.09406 -0.16475 2.11035 D6 -1.95677 -0.00020 -0.08078 -0.09157 -0.17230 -2.12907 D7 0.18043 -0.00011 -0.05956 -0.09138 -0.15093 0.02950 D8 2.30779 0.00012 -0.05856 -0.09839 -0.15695 2.15084 D9 -1.92418 -0.00016 -0.06685 -0.09758 -0.16444 -2.08862 D10 -3.02000 -0.00034 -0.09155 -0.01806 -0.10961 -3.12962 D11 -0.89264 -0.00011 -0.09056 -0.02508 -0.11563 -1.00828 D12 1.15858 -0.00039 -0.09885 -0.02427 -0.12313 1.03545 D13 -2.99714 -0.00036 -0.08777 -0.01253 -0.10028 -3.09742 D14 -0.86803 -0.00014 -0.08786 -0.01805 -0.10588 -0.97391 D15 1.18316 -0.00041 -0.09674 -0.01660 -0.11332 1.06984 D16 0.20327 -0.00011 -0.05569 -0.08587 -0.14159 0.06169 D17 2.33238 0.00011 -0.05578 -0.09139 -0.14718 2.18520 D18 -1.89961 -0.00016 -0.06466 -0.08994 -0.15462 -2.05423 Item Value Threshold Converged? Maximum Force 0.000438 0.000015 NO RMS Force 0.000227 0.000010 NO Maximum Displacement 0.261898 0.000060 NO RMS Displacement 0.112063 0.000040 NO Predicted change in Energy=-2.110941D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.190643 0.046024 -0.000181 2 6 0 -0.187530 0.766951 -1.258542 3 1 0 -0.180722 0.072456 -2.097464 4 1 0 -1.077594 1.409270 -1.304822 5 1 0 0.693688 1.420835 -1.295503 6 6 0 -0.169296 0.774862 1.253396 7 1 0 -0.182539 1.848650 1.072162 8 1 0 -1.037846 0.478712 1.856198 9 1 0 0.732955 0.494216 1.813592 10 6 0 -0.193108 -1.404101 0.003808 11 1 0 -0.240305 -1.784117 1.023374 12 1 0 -1.050484 -1.764214 -0.579317 13 1 0 0.718771 -1.763157 -0.493056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.450247 0.000000 3 H 2.097473 1.089109 0.000000 4 H 2.084995 1.098603 1.794362 0.000000 5 H 2.085666 1.097942 1.796068 1.771344 0.000000 6 C 1.450212 2.512017 3.423706 2.787822 2.767473 7 H 2.097485 2.569490 3.633373 2.577640 2.560593 8 H 2.085932 3.241562 4.065851 3.295385 3.717394 9 H 2.084151 3.218647 4.038446 3.720203 3.244477 10 C 1.450134 2.511380 2.568213 3.226435 3.233401 11 H 2.097510 3.423138 3.631810 4.039711 4.064634 12 H 2.086070 2.759136 2.536654 3.255471 3.701296 13 H 2.084010 2.794422 2.598593 3.734994 3.283650 6 7 8 9 10 6 C 0.000000 7 H 1.089056 0.000000 8 H 1.097932 1.795269 0.000000 9 H 1.098471 1.795087 1.771381 0.000000 10 C 2.511955 3.423724 2.773070 2.781460 0.000000 11 H 2.570277 3.633553 2.539697 2.600477 1.089107 12 H 3.253034 4.066140 3.310983 3.742616 1.097638 13 H 3.206290 4.038244 3.691974 3.227470 1.098780 11 12 13 11 H 0.000000 12 H 1.795941 0.000000 13 H 1.794388 1.771356 0.000000 Stoichiometry C3H9N(1+,2) Framework group C1[X(C3H9N)] 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 7 0 -0.000196 -0.000016 -0.006581 2 6 0 0.835466 1.185235 0.001472 3 1 0 1.889194 0.910446 0.019007 4 1 0 0.614405 1.784652 -0.892261 5 1 0 0.584217 1.795696 0.878791 6 6 0 -1.444487 0.130701 0.000691 7 1 0 -1.733946 1.180419 -0.017975 8 1 0 -1.857344 -0.394692 -0.870495 9 1 0 -1.842136 -0.358133 0.900444 10 6 0 0.609096 -1.315921 0.000096 11 1 0 -0.153823 -2.091391 -0.052393 12 1 0 1.297908 -1.397984 -0.850558 13 1 0 1.202452 -1.428991 0.917953 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4219333 8.4177222 4.5712023 Standard basis: 6-31G(d,p) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 175 primitive gaussians, 105 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 136.9742546010 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= 105 RedAO= T EigKep= 6.64D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991813 0.000084 0.000542 -0.127701 Ang= 14.67 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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=31957817. 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) = -174.210775040 A.U. after 13 cycles NFock= 13 Conv=0.53D-09 -V/T= 2.0103 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, 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 7 0.000145751 0.000029613 -0.000119851 2 6 -0.000230906 0.000147255 -0.000118322 3 1 0.000066997 -0.000016844 0.000134013 4 1 0.000129892 -0.000127783 0.000160284 5 1 -0.000012686 -0.000089323 0.000073471 6 6 -0.000229616 0.000009574 0.000119641 7 1 0.000087590 -0.000066786 -0.000101199 8 1 0.000090833 -0.000080409 -0.000190393 9 1 -0.000005678 0.000005112 -0.000028762 10 6 -0.000231932 -0.000182627 0.000024967 11 1 0.000101692 0.000122033 -0.000022767 12 1 0.000089729 0.000179275 0.000061350 13 1 -0.000001666 0.000070908 0.000007568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231932 RMS 0.000115976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259625 RMS 0.000106045 Search for a local minimum. Step number 22 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 17 19 20 21 22 DE= -2.18D-04 DEPred=-2.11D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.86D-01 DXNew= 2.0572D-01 1.7566D+00 Trust test= 1.03D+00 RLast= 5.86D-01 DXMaxT set to 2.06D-01 ITU= 1 -1 1 1 -1 -1 1 0 0 1 0 0 -1 -1 -1 0 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00074 0.00717 0.00775 0.00936 0.07231 Eigenvalues --- 0.07313 0.07364 0.07504 0.07653 0.07690 Eigenvalues --- 0.14535 0.15420 0.15939 0.16021 0.16051 Eigenvalues --- 0.16075 0.16151 0.17576 0.18954 0.24695 Eigenvalues --- 0.25297 0.35133 0.35756 0.36386 0.36925 Eigenvalues --- 0.37072 0.37194 0.37226 0.37231 0.37237 Eigenvalues --- 0.37342 0.37671 0.40791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.35722210D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29700 0.75145 -0.56955 0.10588 -0.58478 Iteration 1 RMS(Cart)= 0.09107230 RMS(Int)= 0.00498923 Iteration 2 RMS(Cart)= 0.00516714 RMS(Int)= 0.00032638 Iteration 3 RMS(Cart)= 0.00001066 RMS(Int)= 0.00032629 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74057 -0.00026 -0.00082 -0.00042 -0.00124 2.73933 R2 2.74050 -0.00024 -0.00064 -0.00044 -0.00108 2.73943 R3 2.74036 -0.00019 -0.00048 -0.00053 -0.00100 2.73935 R4 2.05812 -0.00009 -0.00077 0.00002 -0.00075 2.05737 R5 2.07606 -0.00019 0.00289 -0.00022 0.00267 2.07873 R6 2.07481 -0.00007 -0.00244 0.00005 -0.00240 2.07241 R7 2.05802 -0.00005 -0.00071 -0.00002 -0.00074 2.05728 R8 2.07479 -0.00015 0.00272 -0.00011 0.00261 2.07740 R9 2.07581 -0.00002 -0.00203 0.00001 -0.00203 2.07378 R10 2.05811 -0.00007 -0.00076 -0.00003 -0.00079 2.05733 R11 2.07423 -0.00016 0.00248 -0.00008 0.00239 2.07663 R12 2.07639 -0.00003 -0.00188 0.00000 -0.00188 2.07451 A1 2.09460 -0.00006 0.00078 0.00027 -0.00028 2.09431 A2 2.09381 0.00013 0.00197 -0.00027 0.00036 2.09417 A3 2.09465 -0.00007 0.00087 -0.00001 -0.00047 2.09417 A4 1.92985 -0.00008 0.00076 -0.00003 0.00068 1.93053 A5 1.90229 -0.00017 -0.00578 0.00025 -0.00555 1.89674 A6 1.90391 -0.00010 0.00163 -0.00012 0.00145 1.90536 A7 1.92351 0.00017 -0.00232 0.00002 -0.00233 1.92118 A8 1.92711 0.00007 0.00804 -0.00046 0.00751 1.93462 A9 1.87616 0.00012 -0.00234 0.00035 -0.00201 1.87414 A10 1.92997 -0.00012 0.00071 -0.00006 0.00060 1.93057 A11 1.90433 -0.00020 -0.00556 0.00011 -0.00547 1.89886 A12 1.90130 0.00002 0.00192 0.00009 0.00196 1.90326 A13 1.92591 0.00018 -0.00177 -0.00006 -0.00185 1.92406 A14 1.92491 0.00003 0.00739 -0.00028 0.00704 1.93196 A15 1.87639 0.00008 -0.00269 0.00022 -0.00249 1.87390 A16 1.93004 -0.00011 0.00071 -0.00021 0.00047 1.93051 A17 1.90492 -0.00015 -0.00479 -0.00001 -0.00481 1.90011 A18 1.90088 -0.00006 0.00097 0.00018 0.00112 1.90200 A19 1.92731 0.00016 -0.00136 -0.00005 -0.00143 1.92588 A20 1.92332 0.00005 0.00687 -0.00011 0.00671 1.93003 A21 1.87633 0.00010 -0.00241 0.00020 -0.00223 1.87410 D1 3.11748 0.00000 -0.08295 0.00164 -0.08129 3.03619 D2 -1.04876 0.00004 -0.08914 0.00181 -0.08733 -1.13609 D3 0.99501 0.00003 -0.09433 0.00231 -0.09204 0.90296 D4 -0.00660 -0.00005 -0.13537 0.00165 -0.13370 -0.14030 D5 2.11035 0.00000 -0.14157 0.00183 -0.13973 1.97062 D6 -2.12907 -0.00001 -0.14675 0.00232 -0.14445 -2.27352 D7 0.02950 -0.00005 -0.13254 -0.00036 -0.13287 -0.10337 D8 2.15084 -0.00003 -0.13796 -0.00040 -0.13834 2.01250 D9 -2.08862 -0.00003 -0.14326 -0.00003 -0.14329 -2.23191 D10 -3.12962 -0.00001 -0.08007 -0.00038 -0.08046 3.07311 D11 -1.00828 0.00001 -0.08549 -0.00042 -0.08593 -1.09420 D12 1.03545 0.00001 -0.09080 -0.00005 -0.09088 0.94457 D13 -3.09742 -0.00003 -0.07186 -0.00251 -0.07434 3.11142 D14 -0.97391 0.00000 -0.07626 -0.00270 -0.07896 -1.05287 D15 1.06984 0.00001 -0.08133 -0.00236 -0.08370 0.98614 D16 0.06169 -0.00008 -0.12426 -0.00250 -0.12675 -0.06506 D17 2.18520 -0.00004 -0.12866 -0.00269 -0.13136 2.05384 D18 -2.05423 -0.00004 -0.13373 -0.00235 -0.13610 -2.19034 Item Value Threshold Converged? Maximum Force 0.000260 0.000015 NO RMS Force 0.000106 0.000010 NO Maximum Displacement 0.209888 0.000060 NO RMS Displacement 0.091179 0.000040 NO Predicted change in Energy=-5.423889D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.162043 0.045911 -0.000559 2 6 0 -0.181749 0.765846 -1.258578 3 1 0 -0.072461 0.078123 -2.095468 4 1 0 -1.134762 1.309371 -1.338469 5 1 0 0.621967 1.511993 -1.259105 6 6 0 -0.161232 0.775563 1.252065 7 1 0 -0.071471 1.845529 1.072315 8 1 0 -1.094888 0.557250 1.789761 9 1 0 0.667416 0.416202 1.875351 10 6 0 -0.186950 -1.403466 0.005240 11 1 0 -0.136723 -1.783543 1.024193 12 1 0 -1.109285 -1.745009 -0.484898 13 1 0 0.657527 -1.777383 -0.588204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.449589 0.000000 3 H 2.097071 1.088711 0.000000 4 H 2.081470 1.100016 1.793740 0.000000 5 H 2.085187 1.096674 1.799366 1.770155 0.000000 6 C 1.449642 2.510746 3.420568 2.818435 2.731612 7 H 2.097115 2.571175 3.627476 2.688853 2.455122 8 H 2.082526 3.188998 4.045976 3.217622 3.626942 9 H 2.084264 3.265707 4.053285 3.791336 3.320788 10 C 1.449602 2.510613 2.573167 3.172284 3.279149 11 H 2.097059 3.422346 3.633485 4.018005 4.080394 12 H 2.083085 2.786269 2.644380 3.171509 3.768911 13 H 2.083608 2.760760 2.499526 3.647361 3.357286 6 7 8 9 10 6 C 0.000000 7 H 1.088666 0.000000 8 H 1.099314 1.794930 0.000000 9 H 1.097399 1.798276 1.770011 0.000000 10 C 2.510658 3.421689 2.802370 2.745624 0.000000 11 H 2.569348 3.629978 2.642628 2.491985 1.088690 12 H 3.204548 4.048943 3.236461 3.660365 1.098903 13 H 3.251844 4.051451 3.765128 3.298638 1.097784 11 12 13 11 H 0.000000 12 H 1.795749 0.000000 13 H 1.797413 1.770125 0.000000 Stoichiometry C3H9N(1+,2) Framework group C1[X(C3H9N)] 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 7 0 -0.000055 0.000060 0.014032 2 6 0 0.966227 1.080531 0.000266 3 1 0 1.976369 0.692864 0.121180 4 1 0 0.879971 1.618052 -0.955594 5 1 0 0.722859 1.791481 0.799025 6 6 0 -1.418979 0.296543 -0.000595 7 1 0 -1.587376 1.368803 0.083640 8 1 0 -1.850676 -0.083809 -0.937324 9 1 0 -1.905179 -0.238388 0.825081 10 6 0 0.452581 -1.376976 -0.001377 11 1 0 -0.394568 -2.059356 0.042700 12 1 0 1.034838 -1.549442 -0.917248 13 1 0 1.125169 -1.541214 0.850551 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4293905 8.4276381 4.5758862 Standard basis: 6-31G(d,p) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 175 primitive gaussians, 105 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 137.0314046926 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= 105 RedAO= T EigKep= 6.65D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998339 -0.000053 0.000292 0.057618 Ang= -6.61 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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=31957817. 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) = -174.210697756 A.U. after 12 cycles NFock= 12 Conv=0.83D-09 -V/T= 2.0102 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, 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 7 0.000935675 0.000152879 0.000100112 2 6 -0.000300065 0.000961990 0.000444622 3 1 -0.000132432 -0.000101146 -0.000180870 4 1 0.000066416 -0.000167491 -0.000245020 5 1 0.000048050 -0.000460541 -0.000285467 6 6 -0.000137541 -0.000835216 0.000584155 7 1 -0.000156908 0.000143074 0.000044693 8 1 -0.000017050 0.000241822 0.000013426 9 1 -0.000028553 0.000407989 -0.000229460 10 6 -0.000024147 -0.000115291 -0.000967554 11 1 -0.000157255 -0.000082187 0.000091384 12 1 -0.000026449 -0.000138031 0.000200649 13 1 -0.000069741 -0.000007852 0.000429330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000967554 RMS 0.000364929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395397 RMS 0.000197844 Search for a local minimum. Step number 23 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 17 22 23 DE= 7.73D-05 DEPred=-5.42D-05 R=-1.42D+00 Trust test=-1.42D+00 RLast= 4.81D-01 DXMaxT set to 1.03D-01 ITU= -1 1 -1 1 1 -1 -1 1 0 0 1 0 0 -1 -1 -1 0 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00087 0.00716 0.00776 0.00962 0.07222 Eigenvalues --- 0.07328 0.07360 0.07564 0.07678 0.07714 Eigenvalues --- 0.14644 0.15415 0.15939 0.16022 0.16053 Eigenvalues --- 0.16081 0.16161 0.17587 0.18921 0.24676 Eigenvalues --- 0.25262 0.35354 0.35757 0.36469 0.36945 Eigenvalues --- 0.37063 0.37198 0.37227 0.37231 0.37237 Eigenvalues --- 0.37377 0.37696 0.40689 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.00547882D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.29648 0.64925 0.27222 -0.17881 -0.03913 Iteration 1 RMS(Cart)= 0.07886907 RMS(Int)= 0.00374036 Iteration 2 RMS(Cart)= 0.00386381 RMS(Int)= 0.00001773 Iteration 3 RMS(Cart)= 0.00000596 RMS(Int)= 0.00001720 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73933 0.00035 0.00105 -0.00017 0.00088 2.74021 R2 2.73943 0.00034 0.00115 -0.00029 0.00086 2.74029 R3 2.73935 0.00035 0.00105 -0.00014 0.00091 2.74026 R4 2.05737 0.00019 0.00051 0.00004 0.00055 2.05792 R5 2.07873 -0.00012 -0.00270 -0.00023 -0.00293 2.07580 R6 2.07241 -0.00028 0.00166 0.00005 0.00171 2.07412 R7 2.05728 0.00012 0.00052 0.00006 0.00058 2.05786 R8 2.07740 -0.00003 -0.00257 -0.00012 -0.00269 2.07472 R9 2.07378 -0.00029 0.00149 -0.00003 0.00146 2.07524 R10 2.05733 0.00011 0.00053 0.00003 0.00056 2.05789 R11 2.07663 -0.00002 -0.00241 -0.00013 -0.00254 2.07409 R12 2.07451 -0.00028 0.00135 -0.00001 0.00134 2.07585 A1 2.09431 0.00021 0.00011 0.00007 0.00025 2.09456 A2 2.09417 -0.00021 0.00014 -0.00010 0.00011 2.09429 A3 2.09417 -0.00001 0.00006 0.00003 0.00016 2.09434 A4 1.93053 -0.00013 -0.00115 -0.00021 -0.00136 1.92917 A5 1.89674 0.00029 0.00416 0.00025 0.00441 1.90115 A6 1.90536 0.00019 -0.00153 0.00003 -0.00150 1.90386 A7 1.92118 -0.00024 0.00273 -0.00002 0.00271 1.92389 A8 1.93462 -0.00019 -0.00647 -0.00057 -0.00702 1.92759 A9 1.87414 0.00010 0.00248 0.00056 0.00304 1.87718 A10 1.93057 -0.00006 -0.00115 -0.00016 -0.00130 1.92927 A11 1.89886 0.00022 0.00391 0.00006 0.00397 1.90283 A12 1.90326 0.00017 -0.00131 0.00012 -0.00119 1.90207 A13 1.92406 -0.00024 0.00231 -0.00010 0.00222 1.92628 A14 1.93196 -0.00016 -0.00618 -0.00042 -0.00659 1.92536 A15 1.87390 0.00008 0.00259 0.00053 0.00313 1.87702 A16 1.93051 -0.00008 -0.00116 -0.00014 -0.00130 1.92922 A17 1.90011 0.00023 0.00369 0.00010 0.00379 1.90390 A18 1.90200 0.00018 -0.00111 0.00018 -0.00093 1.90107 A19 1.92588 -0.00023 0.00199 -0.00015 0.00185 1.92773 A20 1.93003 -0.00014 -0.00584 -0.00038 -0.00621 1.92382 A21 1.87410 0.00006 0.00258 0.00041 0.00300 1.87710 D1 3.03619 0.00020 0.07629 0.00119 0.07747 3.11366 D2 -1.13609 0.00000 0.08162 0.00119 0.08281 -1.05327 D3 0.90296 0.00040 0.08607 0.00201 0.08809 0.99105 D4 -0.14030 0.00005 0.11345 0.00120 0.11465 -0.02565 D5 1.97062 -0.00014 0.11879 0.00121 0.11999 2.09060 D6 -2.27352 0.00025 0.12323 0.00203 0.12526 -2.14826 D7 -0.10337 0.00005 0.11088 -0.00067 0.11021 0.00685 D8 2.01250 -0.00013 0.11556 -0.00085 0.11471 2.12721 D9 -2.23191 0.00018 0.12013 -0.00012 0.12002 -2.11189 D10 3.07311 0.00020 0.07373 -0.00068 0.07304 -3.13703 D11 -1.09420 0.00002 0.07841 -0.00087 0.07754 -1.01667 D12 0.94457 0.00033 0.08298 -0.00013 0.08284 1.02741 D13 3.11142 0.00019 0.06814 -0.00241 0.06573 -3.10604 D14 -1.05287 0.00000 0.07229 -0.00262 0.06967 -0.98320 D15 0.98614 0.00030 0.07682 -0.00197 0.07486 1.06101 D16 -0.06506 0.00005 0.10529 -0.00239 0.10290 0.03784 D17 2.05384 -0.00014 0.10944 -0.00260 0.10684 2.16068 D18 -2.19034 0.00016 0.11398 -0.00195 0.11203 -2.07830 Item Value Threshold Converged? Maximum Force 0.000395 0.000015 NO RMS Force 0.000198 0.000010 NO Maximum Displacement 0.183892 0.000060 NO RMS Displacement 0.078909 0.000040 NO Predicted change in Energy=-8.108549D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.183144 0.045992 -0.000488 2 6 0 -0.186353 0.767263 -1.258431 3 1 0 -0.169060 0.072710 -2.097016 4 1 0 -1.084879 1.397390 -1.305580 5 1 0 0.686346 1.431994 -1.293162 6 6 0 -0.168800 0.774543 1.253221 7 1 0 -0.168782 1.848200 1.071207 8 1 0 -1.048303 0.487183 1.844209 9 1 0 0.723105 0.484685 1.824591 10 6 0 -0.191411 -1.404060 0.003724 11 1 0 -0.223881 -1.782932 1.024164 12 1 0 -1.060049 -1.759645 -0.565192 13 1 0 0.710558 -1.766936 -0.507603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.450056 0.000000 3 H 2.096745 1.089003 0.000000 4 H 2.083906 1.098468 1.794400 0.000000 5 H 2.085191 1.097578 1.795982 1.771606 0.000000 6 C 1.450097 2.511724 3.422960 2.788297 2.765426 7 H 2.096829 2.568257 3.631804 2.586808 2.548472 8 H 2.084720 3.232302 4.059324 3.278869 3.707394 9 H 2.084384 3.226762 4.042856 3.728245 3.258701 10 C 1.450082 2.511515 2.567968 3.218801 3.239687 11 H 2.096791 3.422739 3.631553 4.035278 4.066234 12 H 2.085228 2.762099 2.549093 3.242786 3.710310 13 H 2.083884 2.791121 2.585393 3.724690 3.294061 6 7 8 9 10 6 C 0.000000 7 H 1.088975 0.000000 8 H 1.097892 1.795398 0.000000 9 H 1.098170 1.795055 1.771518 0.000000 10 C 2.511587 3.423043 2.774608 2.778355 0.000000 11 H 2.568303 3.631854 2.550601 2.584483 1.088989 12 H 3.243927 4.060628 3.294478 3.731986 1.097560 13 H 3.214481 4.041668 3.702116 3.241772 1.098491 11 12 13 11 H 0.000000 12 H 1.796043 0.000000 13 H 1.794365 1.771558 0.000000 Stoichiometry C3H9N(1+,2) Framework group C1[X(C3H9N)] 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 7 0 -0.000004 0.000072 -0.000899 2 6 0 1.176488 0.847732 0.000750 3 1 0 2.082315 0.243872 0.028263 4 1 0 1.165189 1.474713 -0.901136 5 1 0 1.135362 1.516975 0.869715 6 6 0 -1.322480 0.594914 0.000005 7 1 0 -1.252611 1.681634 -0.005031 8 1 0 -1.873623 0.243357 -0.882047 9 1 0 -1.867748 0.252036 0.889440 10 6 0 0.146002 -1.442640 -0.000584 11 1 0 -0.829442 -1.925330 -0.038218 12 1 0 0.755472 -1.741859 -0.862937 13 1 0 0.685061 -1.745947 0.907217 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4229306 8.4214273 4.5726282 Standard basis: 6-31G(d,p) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 175 primitive gaussians, 105 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 136.9942383360 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= 105 RedAO= T EigKep= 6.63D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994104 -0.000090 -0.000408 0.108430 Ang= -12.45 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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=31957817. 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) = -174.210779952 A.U. after 12 cycles NFock= 12 Conv=0.82D-09 -V/T= 2.0102 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, 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 7 -0.000047312 -0.000016269 0.000000320 2 6 -0.000052147 -0.000091192 -0.000045273 3 1 0.000015101 0.000004329 0.000010635 4 1 0.000023970 0.000024461 0.000042871 5 1 0.000039148 0.000031619 0.000023863 6 6 -0.000042490 0.000057972 -0.000069558 7 1 0.000014079 0.000000167 -0.000007098 8 1 -0.000004967 -0.000030643 -0.000006279 9 1 0.000013746 -0.000035931 0.000012120 10 6 0.000043989 0.000014623 0.000096372 11 1 0.000020978 0.000003994 0.000002324 12 1 -0.000022868 0.000024789 -0.000013703 13 1 -0.000001226 0.000012080 -0.000046593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096372 RMS 0.000035979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065664 RMS 0.000025652 Search for a local minimum. Step number 24 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 17 19 20 22 23 24 DE= -8.22D-05 DEPred=-8.11D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.14D-01 DXNew= 1.7299D-01 1.2419D+00 Trust test= 1.01D+00 RLast= 4.14D-01 DXMaxT set to 1.73D-01 ITU= 1 -1 1 -1 1 1 -1 -1 1 0 0 1 0 0 -1 -1 -1 0 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00087 0.00576 0.00774 0.01065 0.07132 Eigenvalues --- 0.07316 0.07387 0.07627 0.07654 0.07694 Eigenvalues --- 0.14569 0.15421 0.15939 0.16021 0.16059 Eigenvalues --- 0.16083 0.16161 0.17588 0.18591 0.24589 Eigenvalues --- 0.25204 0.35405 0.35759 0.36530 0.36895 Eigenvalues --- 0.37067 0.37200 0.37227 0.37231 0.37242 Eigenvalues --- 0.37621 0.37735 0.40147 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.12945274D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92121 0.13768 -0.14208 0.06353 0.01966 Iteration 1 RMS(Cart)= 0.00328874 RMS(Int)= 0.00001680 Iteration 2 RMS(Cart)= 0.00000764 RMS(Int)= 0.00001511 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74021 -0.00004 -0.00008 0.00003 -0.00006 2.74015 R2 2.74029 -0.00007 -0.00009 0.00000 -0.00009 2.74020 R3 2.74026 -0.00006 -0.00007 0.00000 -0.00007 2.74018 R4 2.05792 -0.00001 -0.00002 0.00001 -0.00001 2.05791 R5 2.07580 -0.00001 0.00009 -0.00007 0.00002 2.07582 R6 2.07412 0.00005 -0.00010 0.00009 -0.00001 2.07411 R7 2.05786 0.00000 -0.00001 0.00002 0.00001 2.05787 R8 2.07472 0.00001 0.00009 0.00000 0.00009 2.07481 R9 2.07524 0.00003 -0.00008 0.00002 -0.00006 2.07518 R10 2.05789 0.00000 -0.00002 0.00002 0.00000 2.05789 R11 2.07409 0.00002 0.00008 0.00002 0.00010 2.07419 R12 2.07585 0.00002 -0.00007 0.00000 -0.00008 2.07577 A1 2.09456 -0.00002 -0.00006 -0.00003 -0.00004 2.09452 A2 2.09429 0.00003 -0.00005 0.00006 0.00007 2.09436 A3 2.09434 -0.00001 -0.00007 -0.00002 -0.00003 2.09431 A4 1.92917 0.00002 0.00000 0.00009 0.00009 1.92926 A5 1.90115 -0.00003 -0.00025 0.00005 -0.00020 1.90095 A6 1.90386 -0.00004 0.00002 -0.00017 -0.00014 1.90372 A7 1.92389 0.00004 -0.00008 0.00019 0.00011 1.92400 A8 1.92759 0.00001 0.00030 -0.00018 0.00013 1.92772 A9 1.87718 0.00000 -0.00001 0.00001 0.00000 1.87718 A10 1.92927 0.00001 0.00000 0.00005 0.00006 1.92933 A11 1.90283 -0.00004 -0.00024 -0.00003 -0.00027 1.90256 A12 1.90207 -0.00002 0.00005 -0.00002 0.00003 1.90210 A13 1.92628 0.00003 -0.00006 0.00003 -0.00004 1.92624 A14 1.92536 0.00002 0.00027 -0.00007 0.00020 1.92557 A15 1.87702 0.00000 -0.00004 0.00004 0.00000 1.87703 A16 1.92922 0.00001 0.00000 0.00005 0.00005 1.92927 A17 1.90390 -0.00005 -0.00019 -0.00016 -0.00035 1.90355 A18 1.90107 -0.00002 0.00000 0.00002 0.00002 1.90109 A19 1.92773 0.00003 -0.00004 0.00000 -0.00004 1.92769 A20 1.92382 0.00002 0.00026 0.00002 0.00028 1.92410 A21 1.87710 0.00001 -0.00003 0.00006 0.00003 1.87713 D1 3.11366 -0.00001 -0.00246 0.00185 -0.00061 3.11305 D2 -1.05327 0.00003 -0.00272 0.00218 -0.00054 -1.05382 D3 0.99105 -0.00001 -0.00285 0.00212 -0.00073 0.99032 D4 -0.02565 0.00000 -0.00494 0.00208 -0.00286 -0.02850 D5 2.09060 0.00004 -0.00520 0.00241 -0.00279 2.08781 D6 -2.14826 0.00000 -0.00534 0.00235 -0.00298 -2.15123 D7 0.00685 -0.00001 -0.00495 0.00014 -0.00481 0.00204 D8 2.12721 0.00001 -0.00518 0.00019 -0.00499 2.12222 D9 -2.11189 -0.00002 -0.00533 0.00021 -0.00512 -2.11701 D10 -3.13703 -0.00001 -0.00247 -0.00009 -0.00256 -3.13959 D11 -1.01667 0.00000 -0.00270 -0.00004 -0.00274 -1.01941 D12 1.02741 -0.00002 -0.00285 -0.00002 -0.00287 1.02454 D13 -3.10604 -0.00002 -0.00223 -0.00194 -0.00417 -3.11021 D14 -0.98320 -0.00001 -0.00241 -0.00201 -0.00442 -0.98762 D15 1.06101 -0.00004 -0.00255 -0.00201 -0.00456 1.05644 D16 0.03784 -0.00001 -0.00471 -0.00171 -0.00642 0.03142 D17 2.16068 0.00000 -0.00489 -0.00178 -0.00667 2.15401 D18 -2.07830 -0.00003 -0.00503 -0.00178 -0.00681 -2.08511 Item Value Threshold Converged? Maximum Force 0.000066 0.000015 NO RMS Force 0.000026 0.000010 NO Maximum Displacement 0.010479 0.000060 NO RMS Displacement 0.003289 0.000040 NO Predicted change in Energy=-4.630874D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.181981 0.045957 -0.000521 2 6 0 -0.185935 0.767202 -1.258443 3 1 0 -0.166680 0.072766 -2.097076 4 1 0 -1.085786 1.395431 -1.305913 5 1 0 0.685361 1.433798 -1.292449 6 6 0 -0.169161 0.774561 1.253120 7 1 0 -0.165863 1.848212 1.071082 8 1 0 -1.051232 0.489479 1.841469 9 1 0 0.720229 0.482234 1.827088 10 6 0 -0.190801 -1.404051 0.003815 11 1 0 -0.218335 -1.782903 1.024405 12 1 0 -1.062690 -1.758977 -0.560625 13 1 0 0.708222 -1.767321 -0.512310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.450026 0.000000 3 H 2.096782 1.088998 0.000000 4 H 2.083744 1.098479 1.794474 0.000000 5 H 2.085056 1.097571 1.796053 1.771613 0.000000 6 C 1.450050 2.511630 3.422913 2.788249 2.764909 7 H 2.096834 2.568204 3.631726 2.588701 2.546094 8 H 2.084523 3.230375 4.058105 3.275356 3.705257 9 H 2.084340 3.228442 4.043925 3.729787 3.261625 10 C 1.450042 2.511505 2.568134 3.217683 3.240578 11 H 2.096790 3.422789 3.631779 4.035426 4.065913 12 H 2.084983 2.763554 2.553193 3.241339 3.712824 13 H 2.083835 2.789272 2.581251 3.721729 3.294890 6 7 8 9 10 6 C 0.000000 7 H 1.088980 0.000000 8 H 1.097941 1.795420 0.000000 9 H 1.098139 1.795161 1.771534 0.000000 10 C 2.511490 3.422995 2.775386 2.777115 0.000000 11 H 2.568142 3.631795 2.554414 2.579932 1.088986 12 H 3.241432 4.059382 3.290249 3.728673 1.097614 13 H 3.216785 4.042676 3.705279 3.245523 1.098450 11 12 13 11 H 0.000000 12 H 1.796059 0.000000 13 H 1.794504 1.771591 0.000000 Stoichiometry C3H9N(1+,2) Framework group C1[X(C3H9N)] 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 7 0 0.000024 0.000053 -0.000039 2 6 0 1.296262 0.649932 0.000637 3 1 0 2.094656 -0.090096 0.029667 4 1 0 1.384696 1.269059 -0.902423 5 1 0 1.361679 1.318868 0.868340 6 6 0 -1.211026 0.797551 -0.000072 7 1 0 -0.969334 1.859370 -0.001620 8 1 0 -1.808530 0.540400 -0.884570 9 1 0 -1.806295 0.543117 0.886961 10 6 0 -0.085230 -1.447480 -0.000636 11 1 0 -1.125181 -1.768943 -0.033101 12 1 0 0.464263 -1.838640 -0.866551 13 1 0 0.403842 -1.833525 0.904002 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4232763 8.4220992 4.5729360 Standard basis: 6-31G(d,p) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 175 primitive gaussians, 105 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 136.9976120053 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= 105 RedAO= T EigKep= 6.63D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996817 -0.000070 -0.000104 0.079728 Ang= -9.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 Keep R1 and R2 ints in memory in canonical form, NReq=31957817. 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) = -174.210781845 A.U. after 9 cycles NFock= 9 Conv=0.75D-09 -V/T= 2.0102 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, 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 7 -0.000040673 -0.000005409 0.000015287 2 6 -0.000030669 -0.000070154 -0.000024068 3 1 0.000004544 0.000005527 0.000007642 4 1 0.000020445 0.000031484 0.000019947 5 1 0.000029027 0.000025751 0.000005570 6 6 -0.000017171 0.000048301 -0.000046007 7 1 0.000001825 -0.000005464 -0.000003504 8 1 -0.000005803 -0.000018910 0.000008555 9 1 0.000001278 -0.000026309 0.000008282 10 6 0.000078236 0.000015305 0.000063452 11 1 0.000005302 0.000001542 -0.000003510 12 1 -0.000026115 -0.000004241 -0.000013885 13 1 -0.000020226 0.000002578 -0.000037760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078236 RMS 0.000028188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038295 RMS 0.000014639 Search for a local minimum. Step number 25 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 17 19 20 22 23 24 25 DE= -1.89D-06 DEPred=-4.63D-07 R= 4.09D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 2.9093D-01 5.3060D-02 Trust test= 4.09D+00 RLast= 1.77D-02 DXMaxT set to 1.73D-01 ITU= 1 1 -1 1 -1 1 1 -1 -1 1 0 0 1 0 0 -1 -1 -1 0 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00081 0.00289 0.00761 0.00960 0.07072 Eigenvalues --- 0.07228 0.07321 0.07521 0.07666 0.07694 Eigenvalues --- 0.14739 0.15452 0.15941 0.16029 0.16053 Eigenvalues --- 0.16103 0.16522 0.17630 0.18622 0.24598 Eigenvalues --- 0.25170 0.35646 0.35846 0.36563 0.36892 Eigenvalues --- 0.36976 0.37185 0.37222 0.37233 0.37236 Eigenvalues --- 0.37616 0.38651 0.41061 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-7.82308128D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.70006 -2.79728 -0.01987 0.10535 0.01173 Iteration 1 RMS(Cart)= 0.00661555 RMS(Int)= 0.00003317 Iteration 2 RMS(Cart)= 0.00003446 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74015 -0.00001 -0.00008 -0.00001 -0.00009 2.74006 R2 2.74020 -0.00003 -0.00019 -0.00003 -0.00022 2.73998 R3 2.74018 -0.00002 -0.00016 0.00006 -0.00010 2.74009 R4 2.05791 -0.00001 0.00002 -0.00006 -0.00004 2.05787 R5 2.07582 0.00000 -0.00002 -0.00011 -0.00013 2.07570 R6 2.07411 0.00004 0.00011 0.00010 0.00020 2.07431 R7 2.05787 0.00000 0.00006 -0.00006 0.00001 2.05788 R8 2.07481 0.00001 0.00016 0.00000 0.00016 2.07496 R9 2.07518 0.00001 -0.00004 -0.00005 -0.00009 2.07509 R10 2.05789 0.00000 0.00003 -0.00006 -0.00003 2.05786 R11 2.07419 0.00003 0.00020 0.00009 0.00029 2.07448 R12 2.07577 0.00000 -0.00010 -0.00011 -0.00021 2.07556 A1 2.09452 -0.00001 -0.00010 -0.00006 -0.00015 2.09437 A2 2.09436 0.00001 0.00013 -0.00002 0.00012 2.09447 A3 2.09431 0.00001 -0.00005 0.00008 0.00003 2.09434 A4 1.92926 0.00001 0.00028 -0.00013 0.00014 1.92941 A5 1.90095 0.00000 -0.00026 0.00023 -0.00003 1.90092 A6 1.90372 -0.00001 -0.00044 -0.00006 -0.00050 1.90321 A7 1.92400 0.00002 0.00035 0.00032 0.00067 1.92467 A8 1.92772 0.00000 0.00004 -0.00020 -0.00016 1.92756 A9 1.87718 -0.00001 0.00001 -0.00015 -0.00014 1.87704 A10 1.92933 0.00000 0.00020 -0.00014 0.00005 1.92938 A11 1.90256 -0.00001 -0.00041 -0.00004 -0.00046 1.90211 A12 1.90210 -0.00002 -0.00006 -0.00003 -0.00008 1.90202 A13 1.92624 0.00001 -0.00005 0.00012 0.00007 1.92631 A14 1.92557 0.00001 0.00026 0.00015 0.00041 1.92598 A15 1.87703 0.00000 0.00006 -0.00006 -0.00001 1.87702 A16 1.92927 0.00001 0.00018 -0.00015 0.00003 1.92929 A17 1.90355 -0.00001 -0.00069 0.00005 -0.00064 1.90291 A18 1.90109 0.00000 0.00000 0.00021 0.00021 1.90130 A19 1.92769 0.00000 -0.00009 -0.00013 -0.00022 1.92747 A20 1.92410 0.00001 0.00048 0.00026 0.00073 1.92483 A21 1.87713 -0.00001 0.00012 -0.00024 -0.00012 1.87702 D1 3.11305 0.00000 0.00171 0.00353 0.00524 3.11829 D2 -1.05382 0.00002 0.00215 0.00399 0.00614 -1.04767 D3 0.99032 0.00000 0.00177 0.00390 0.00567 0.99599 D4 -0.02850 0.00001 -0.00135 0.00382 0.00247 -0.02603 D5 2.08781 0.00003 -0.00091 0.00428 0.00337 2.09119 D6 -2.15123 0.00001 -0.00129 0.00419 0.00291 -2.14833 D7 0.00204 0.00000 -0.00637 0.00015 -0.00623 -0.00419 D8 2.12222 0.00001 -0.00659 0.00018 -0.00641 2.11582 D9 -2.11701 -0.00001 -0.00679 0.00007 -0.00672 -2.12373 D10 -3.13959 -0.00001 -0.00331 -0.00015 -0.00346 3.14013 D11 -1.01941 0.00000 -0.00353 -0.00011 -0.00364 -1.02305 D12 1.02454 -0.00002 -0.00373 -0.00023 -0.00395 1.02059 D13 -3.11021 -0.00001 -0.00777 -0.00361 -0.01138 -3.12159 D14 -0.98762 -0.00001 -0.00822 -0.00384 -0.01205 -0.99967 D15 1.05644 -0.00003 -0.00847 -0.00397 -0.01244 1.04401 D16 0.03142 -0.00001 -0.01083 -0.00332 -0.01415 0.01727 D17 2.15401 0.00000 -0.01128 -0.00354 -0.01482 2.13919 D18 -2.08511 -0.00003 -0.01153 -0.00368 -0.01521 -2.10032 Item Value Threshold Converged? Maximum Force 0.000038 0.000015 NO RMS Force 0.000015 0.000010 NO Maximum Displacement 0.025838 0.000060 NO RMS Displacement 0.006616 0.000040 NO Predicted change in Energy=-6.186890D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.180567 0.045878 -0.000526 2 6 0 -0.184680 0.767086 -1.258410 3 1 0 -0.167558 0.072738 -2.097138 4 1 0 -1.082981 1.397518 -1.304454 5 1 0 0.688207 1.431741 -1.293089 6 6 0 -0.171675 0.774643 1.252922 7 1 0 -0.164786 1.848260 1.070753 8 1 0 -1.057487 0.491746 1.836841 9 1 0 0.714021 0.479738 1.831177 10 6 0 -0.188774 -1.404082 0.003992 11 1 0 -0.204663 -1.782906 1.024825 12 1 0 -1.067517 -1.758761 -0.550185 13 1 0 0.703807 -1.767212 -0.523064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.449976 0.000000 3 H 2.096825 1.088980 0.000000 4 H 2.083629 1.098412 1.794823 0.000000 5 H 2.084731 1.097679 1.796028 1.771555 0.000000 6 C 1.449934 2.511378 3.422805 2.785431 2.766468 7 H 2.096775 2.567943 3.631531 2.586089 2.547319 8 H 2.084155 3.227721 4.055087 3.269374 3.705064 9 H 2.084144 3.230446 4.046541 3.728769 3.266193 10 C 1.449991 2.511503 2.568306 3.218788 3.239353 11 H 2.096754 3.422868 3.632003 4.038822 4.062499 12 H 2.084593 2.767831 2.560738 3.245190 3.716689 13 H 2.083857 2.784387 2.573402 3.717351 3.290362 6 7 8 9 10 6 C 0.000000 7 H 1.088984 0.000000 8 H 1.098023 1.795533 0.000000 9 H 1.098092 1.795383 1.771558 0.000000 10 C 2.511367 3.422906 2.776358 2.775325 0.000000 11 H 2.567913 3.631675 2.561390 2.571720 1.088973 12 H 3.236026 4.056225 3.280666 3.722317 1.097769 13 H 3.222053 4.045534 3.711361 3.254434 1.098341 11 12 13 11 H 0.000000 12 H 1.796039 0.000000 13 H 1.794861 1.771552 0.000000 Stoichiometry C3H9N(1+,2) Framework group C1[X(C3H9N)] 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 7 0 0.000015 -0.000015 0.001013 2 6 0 1.318276 -0.603851 0.000361 3 1 0 1.241245 -1.689819 0.025163 4 1 0 1.857366 -0.280977 -0.900552 5 1 0 1.879647 -0.239379 0.870375 6 6 0 -0.136138 1.443513 -0.000161 7 1 0 0.843180 1.919760 0.002799 8 1 0 -0.706398 1.747757 -0.887796 9 1 0 -0.711820 1.748618 0.883754 10 6 0 -1.182132 -0.839657 -0.000591 11 1 0 -2.084016 -0.229672 -0.020232 12 1 0 -1.148873 -1.502908 -0.874713 13 1 0 -1.170470 -1.473310 0.896460 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4241237 8.4231676 4.5734940 Standard basis: 6-31G(d,p) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 175 primitive gaussians, 105 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 137.0037817467 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= 105 RedAO= T EigKep= 6.63D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.901683 -0.000524 -0.000279 0.432397 Ang= -51.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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=31957817. 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) = -174.210781816 A.U. after 10 cycles NFock= 10 Conv=0.58D-09 -V/T= 2.0102 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, 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 7 -0.000037483 -0.000007212 -0.000013147 2 6 0.000007931 -0.000023115 0.000013940 3 1 -0.000011498 0.000006764 -0.000001063 4 1 0.000010724 0.000027708 -0.000024559 5 1 0.000008378 0.000007173 -0.000022990 6 6 0.000030325 0.000009496 -0.000001493 7 1 -0.000016812 -0.000012453 0.000013402 8 1 -0.000005830 0.000015003 0.000033899 9 1 -0.000018049 0.000008402 0.000017212 10 6 0.000127828 0.000025436 -0.000002860 11 1 -0.000023751 -0.000012822 -0.000009269 12 1 -0.000031218 -0.000036071 0.000002628 13 1 -0.000040545 -0.000008309 -0.000005700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127828 RMS 0.000027875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064687 RMS 0.000021833 Search for a local minimum. Step number 26 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 17 20 22 23 24 25 26 DE= 2.89D-08 DEPred=-6.19D-07 R=-4.68D-02 Trust test=-4.68D-02 RLast= 3.70D-02 DXMaxT set to 8.65D-02 ITU= -1 1 1 -1 1 -1 1 1 -1 -1 1 0 0 1 0 0 -1 -1 -1 0 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00062 0.00117 0.00759 0.00956 0.07074 Eigenvalues --- 0.07133 0.07316 0.07548 0.07669 0.07694 Eigenvalues --- 0.14986 0.15459 0.15965 0.16029 0.16049 Eigenvalues --- 0.16115 0.16729 0.17691 0.18497 0.24433 Eigenvalues --- 0.25202 0.35764 0.35949 0.36522 0.36896 Eigenvalues --- 0.36937 0.37178 0.37219 0.37235 0.37239 Eigenvalues --- 0.37585 0.39333 0.42608 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-8.19265195D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.18814 -4.96163 2.69089 -0.01823 0.10082 Iteration 1 RMS(Cart)= 0.00981597 RMS(Int)= 0.00006258 Iteration 2 RMS(Cart)= 0.00006528 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74006 0.00004 0.00000 0.00000 0.00000 2.74006 R2 2.73998 0.00006 -0.00019 0.00029 0.00010 2.74007 R3 2.74009 0.00003 0.00002 -0.00008 -0.00006 2.74002 R4 2.05787 0.00000 -0.00002 -0.00002 -0.00005 2.05782 R5 2.07570 0.00001 -0.00036 -0.00007 -0.00043 2.07527 R6 2.07431 0.00001 0.00058 -0.00002 0.00056 2.07487 R7 2.05788 -0.00001 0.00002 -0.00006 -0.00004 2.05784 R8 2.07496 0.00002 0.00004 0.00001 0.00005 2.07502 R9 2.07509 -0.00001 0.00005 -0.00003 0.00003 2.07512 R10 2.05786 0.00000 -0.00001 0.00000 -0.00001 2.05785 R11 2.07448 0.00004 0.00033 0.00004 0.00036 2.07485 R12 2.07556 -0.00003 -0.00015 -0.00014 -0.00029 2.07527 A1 2.09437 0.00002 -0.00022 0.00014 -0.00007 2.09430 A2 2.09447 -0.00002 0.00002 -0.00001 0.00001 2.09449 A3 2.09434 0.00001 0.00018 -0.00013 0.00006 2.09440 A4 1.92941 0.00000 0.00010 -0.00013 -0.00003 1.92938 A5 1.90092 0.00005 0.00069 0.00025 0.00094 1.90186 A6 1.90321 0.00002 -0.00073 0.00000 -0.00073 1.90249 A7 1.92467 -0.00002 0.00118 -0.00007 0.00111 1.92577 A8 1.92756 -0.00001 -0.00088 -0.00012 -0.00100 1.92656 A9 1.87704 -0.00003 -0.00037 0.00008 -0.00029 1.87675 A10 1.92938 0.00000 0.00000 -0.00002 -0.00002 1.92936 A11 1.90211 0.00004 -0.00003 0.00018 0.00015 1.90225 A12 1.90202 0.00003 -0.00036 0.00061 0.00025 1.90227 A13 1.92631 -0.00003 0.00025 -0.00037 -0.00011 1.92619 A14 1.92598 -0.00001 0.00017 -0.00020 -0.00003 1.92594 A15 1.87702 -0.00003 -0.00003 -0.00019 -0.00022 1.87680 A16 1.92929 0.00001 -0.00002 0.00015 0.00013 1.92942 A17 1.90291 0.00002 -0.00026 -0.00027 -0.00053 1.90238 A18 1.90130 0.00003 0.00035 0.00020 0.00055 1.90184 A19 1.92747 -0.00004 -0.00037 -0.00043 -0.00080 1.92667 A20 1.92483 0.00000 0.00066 0.00013 0.00080 1.92563 A21 1.87702 -0.00002 -0.00037 0.00023 -0.00014 1.87687 D1 3.11829 0.00001 0.01495 0.00139 0.01634 3.13463 D2 -1.04767 0.00001 0.01691 0.00139 0.01830 -1.02937 D3 0.99599 0.00001 0.01645 0.00162 0.01807 1.01407 D4 -0.02603 0.00001 0.01734 0.00120 0.01854 -0.00749 D5 2.09119 0.00001 0.01930 0.00120 0.02050 2.11169 D6 -2.14833 0.00002 0.01884 0.00143 0.02027 -2.12806 D7 -0.00419 0.00001 0.00401 -0.00061 0.00339 -0.00080 D8 2.11582 0.00000 0.00429 -0.00096 0.00333 2.11914 D9 -2.12373 0.00000 0.00403 -0.00075 0.00328 -2.12045 D10 3.14013 0.00000 0.00161 -0.00043 0.00119 3.14132 D11 -1.02305 0.00000 0.00190 -0.00078 0.00113 -1.02192 D12 1.02059 0.00000 0.00164 -0.00056 0.00108 1.02167 D13 -3.12159 0.00000 -0.01127 -0.00190 -0.01317 -3.13475 D14 -0.99967 -0.00002 -0.01191 -0.00251 -0.01443 -1.01410 D15 1.04401 -0.00002 -0.01231 -0.00228 -0.01459 1.02941 D16 0.01727 0.00001 -0.00888 -0.00209 -0.01097 0.00631 D17 2.13919 -0.00001 -0.00952 -0.00270 -0.01223 2.12697 D18 -2.10032 -0.00001 -0.00992 -0.00247 -0.01239 -2.11271 Item Value Threshold Converged? Maximum Force 0.000065 0.000015 NO RMS Force 0.000022 0.000010 NO Maximum Displacement 0.025791 0.000060 NO RMS Displacement 0.009816 0.000040 NO Predicted change in Energy=-4.389009D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.181672 0.045801 -0.000524 2 6 0 -0.183079 0.767010 -1.258416 3 1 0 -0.179713 0.072494 -2.097139 4 1 0 -1.071671 1.410993 -1.299670 5 1 0 0.699733 1.418647 -1.297934 6 6 0 -0.176834 0.774681 1.252938 7 1 0 -0.173919 1.848284 1.070699 8 1 0 -1.062132 0.488526 1.836104 9 1 0 0.709307 0.483318 1.832333 10 6 0 -0.185768 -1.404145 0.003980 11 1 0 -0.191014 -1.783180 1.024842 12 1 0 -1.069676 -1.760774 -0.541034 13 1 0 0.701785 -1.765268 -0.532537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.449979 0.000000 3 H 2.096786 1.088954 0.000000 4 H 2.084137 1.098185 1.795306 0.000000 5 H 2.084432 1.097976 1.795629 1.771421 0.000000 6 C 1.449985 2.511373 3.422877 2.778746 2.773086 7 H 2.096789 2.567882 3.631620 2.572126 2.560914 8 H 2.084326 3.228984 4.052425 3.268656 3.713688 9 H 2.084378 3.229484 4.049677 3.720471 3.267033 10 C 1.449958 2.511487 2.568113 3.226349 3.232220 11 H 2.096815 3.422981 3.631861 4.047425 4.054678 12 H 2.084326 2.773153 2.564053 3.261232 3.716507 13 H 2.084108 2.778905 2.569511 3.717831 3.274622 6 7 8 9 10 6 C 0.000000 7 H 1.088963 0.000000 8 H 1.098052 1.795468 0.000000 9 H 1.098107 1.795357 1.771451 0.000000 10 C 2.511426 3.422912 2.776129 2.776068 0.000000 11 H 2.568051 3.631794 2.564691 2.568975 1.088969 12 H 3.231723 4.052821 3.272643 3.719355 1.097961 13 H 3.226645 4.049072 3.715030 3.263251 1.098186 11 12 13 11 H 0.000000 12 H 1.795694 0.000000 13 H 1.795228 1.771488 0.000000 Stoichiometry C3H9N(1+,2) Framework group C1[X(C3H9N)] 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 7 0 -0.000043 -0.000034 0.000184 2 6 0 0.994587 -1.055094 0.000121 3 1 0 0.514788 -2.032621 0.007411 4 1 0 1.628739 -0.947789 -0.890018 5 1 0 1.639162 -0.938868 0.881350 6 6 0 0.416484 1.388836 -0.000045 7 1 0 1.502990 1.461957 0.000569 8 1 0 0.000548 1.886482 -0.886084 9 1 0 -0.000253 1.887049 0.885366 10 6 0 -1.411077 -0.333743 -0.000190 11 1 0 -2.017709 0.570582 -0.007058 12 1 0 -1.632482 -0.949604 -0.881787 13 1 0 -1.635449 -0.936942 0.889653 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4237819 8.4231039 4.5733314 Standard basis: 6-31G(d,p) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 175 primitive gaussians, 105 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 137.0020348807 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= 105 RedAO= T EigKep= 6.63D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981494 -0.001053 0.000149 0.191488 Ang= -22.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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=31957817. 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) = -174.210783741 A.U. after 10 cycles NFock= 10 Conv=0.99D-09 -V/T= 2.0102 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, 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 7 -0.000011088 0.000035647 0.000027567 2 6 0.000012112 0.000015347 0.000012678 3 1 -0.000006319 0.000002157 -0.000011327 4 1 0.000005436 -0.000007876 -0.000011682 5 1 -0.000002806 -0.000011550 -0.000012316 6 6 0.000021478 -0.000004944 0.000018498 7 1 -0.000009811 0.000003863 0.000007301 8 1 -0.000003407 0.000006860 0.000001455 9 1 -0.000014693 -0.000001237 -0.000013484 10 6 0.000056266 -0.000000801 -0.000028612 11 1 -0.000012766 -0.000002916 -0.000004674 12 1 -0.000010441 -0.000026404 0.000009284 13 1 -0.000023961 -0.000008147 0.000005311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056266 RMS 0.000016473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038178 RMS 0.000012414 Search for a local minimum. Step number 27 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 17 20 22 23 24 25 26 27 DE= -1.93D-06 DEPred=-4.39D-07 R= 4.39D+00 TightC=F SS= 1.41D+00 RLast= 5.63D-02 DXNew= 1.4546D-01 1.6878D-01 Trust test= 4.39D+00 RLast= 5.63D-02 DXMaxT set to 1.45D-01 ITU= 1 -1 1 1 -1 1 -1 1 1 -1 -1 1 0 0 1 0 0 -1 -1 -1 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.00088 0.00759 0.00960 0.07028 Eigenvalues --- 0.07119 0.07282 0.07482 0.07663 0.07704 Eigenvalues --- 0.14720 0.15464 0.15949 0.16048 0.16072 Eigenvalues --- 0.16116 0.16444 0.17624 0.18370 0.24307 Eigenvalues --- 0.25172 0.35740 0.35982 0.36546 0.36881 Eigenvalues --- 0.36917 0.37164 0.37217 0.37233 0.37237 Eigenvalues --- 0.37575 0.39450 0.40621 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.73128918D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25011 0.21131 -1.28640 0.81776 0.00722 Iteration 1 RMS(Cart)= 0.00413128 RMS(Int)= 0.00001052 Iteration 2 RMS(Cart)= 0.00001102 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74006 0.00002 0.00000 0.00003 0.00003 2.74009 R2 2.74007 0.00001 -0.00001 0.00003 0.00002 2.74009 R3 2.74002 0.00004 0.00000 0.00008 0.00007 2.74010 R4 2.05782 0.00001 -0.00003 0.00003 0.00000 2.05782 R5 2.07527 -0.00001 -0.00016 -0.00005 -0.00021 2.07506 R6 2.07487 -0.00001 0.00023 -0.00006 0.00017 2.07504 R7 2.05784 0.00000 -0.00002 0.00002 0.00000 2.05784 R8 2.07502 0.00000 0.00003 -0.00001 0.00002 2.07504 R9 2.07512 -0.00002 0.00000 -0.00007 -0.00007 2.07506 R10 2.05785 0.00000 -0.00001 0.00000 -0.00002 2.05784 R11 2.07485 0.00001 0.00016 0.00001 0.00017 2.07502 R12 2.07527 -0.00002 -0.00011 -0.00007 -0.00019 2.07508 A1 2.09430 0.00002 -0.00006 0.00013 0.00007 2.09437 A2 2.09449 -0.00002 0.00000 -0.00006 -0.00006 2.09443 A3 2.09440 0.00000 0.00005 -0.00006 -0.00001 2.09439 A4 1.92938 0.00001 -0.00001 0.00000 -0.00001 1.92936 A5 1.90186 0.00001 0.00035 0.00000 0.00036 1.90222 A6 1.90249 0.00001 -0.00028 0.00004 -0.00024 1.90224 A7 1.92577 -0.00001 0.00048 -0.00014 0.00034 1.92611 A8 1.92656 -0.00001 -0.00038 -0.00007 -0.00044 1.92612 A9 1.87675 0.00000 -0.00016 0.00017 0.00000 1.87675 A10 1.92936 0.00001 -0.00002 0.00008 0.00006 1.92942 A11 1.90225 0.00000 0.00002 -0.00006 -0.00004 1.90221 A12 1.90227 -0.00001 0.00001 -0.00002 -0.00001 1.90226 A13 1.92619 -0.00001 0.00002 -0.00012 -0.00010 1.92609 A14 1.92594 0.00000 0.00006 0.00003 0.00009 1.92604 A15 1.87680 0.00000 -0.00008 0.00008 -0.00001 1.87679 A16 1.92942 0.00000 0.00001 -0.00005 -0.00004 1.92939 A17 1.90238 0.00003 -0.00017 0.00007 -0.00010 1.90228 A18 1.90184 0.00002 0.00022 0.00015 0.00037 1.90221 A19 1.92667 -0.00002 -0.00028 -0.00023 -0.00051 1.92616 A20 1.92563 0.00000 0.00035 0.00000 0.00035 1.92598 A21 1.87687 -0.00002 -0.00014 0.00007 -0.00007 1.87680 D1 3.13463 0.00000 0.00645 0.00019 0.00664 3.14127 D2 -1.02937 0.00000 0.00726 0.00002 0.00728 -1.02209 D3 1.01407 0.00001 0.00711 0.00025 0.00735 1.02142 D4 -0.00749 0.00001 0.00731 -0.00009 0.00721 -0.00028 D5 2.11169 0.00000 0.00812 -0.00026 0.00786 2.11955 D6 -2.12806 0.00001 0.00796 -0.00004 0.00793 -2.12013 D7 -0.00080 0.00000 0.00115 -0.00048 0.00067 -0.00013 D8 2.11914 0.00000 0.00116 -0.00061 0.00056 2.11970 D9 -2.12045 0.00000 0.00108 -0.00056 0.00052 -2.11993 D10 3.14132 0.00000 0.00029 -0.00019 0.00009 3.14141 D11 -1.02192 0.00000 0.00031 -0.00032 -0.00002 -1.02193 D12 1.02167 0.00000 0.00022 -0.00027 -0.00005 1.02162 D13 -3.13475 0.00000 -0.00558 -0.00049 -0.00606 -3.14082 D14 -1.01410 -0.00001 -0.00603 -0.00076 -0.00679 -1.02088 D15 1.02941 0.00000 -0.00617 -0.00055 -0.00672 1.02270 D16 0.00631 0.00001 -0.00472 -0.00077 -0.00549 0.00082 D17 2.12697 -0.00001 -0.00517 -0.00104 -0.00621 2.12075 D18 -2.11271 0.00000 -0.00531 -0.00084 -0.00614 -2.11885 Item Value Threshold Converged? Maximum Force 0.000038 0.000015 NO RMS Force 0.000012 0.000010 NO Maximum Displacement 0.012246 0.000060 NO RMS Displacement 0.004131 0.000040 NO Predicted change in Energy=-1.734377D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.181933 0.045865 -0.000508 2 6 0 -0.182322 0.767038 -1.258440 3 1 0 -0.184319 0.072476 -2.097130 4 1 0 -1.067129 1.416134 -1.297892 5 1 0 0.704274 1.413546 -1.299953 6 6 0 -0.179003 0.774708 1.252994 7 1 0 -0.177222 1.848331 1.070863 8 1 0 -1.064519 0.487526 1.835342 9 1 0 0.706903 0.484273 1.833149 10 6 0 -0.184415 -1.404123 0.003952 11 1 0 -0.184534 -1.783161 1.024817 12 1 0 -1.070932 -1.761622 -0.536417 13 1 0 0.700500 -1.764604 -0.537133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.449995 0.000000 3 H 2.096792 1.088954 0.000000 4 H 2.084326 1.098073 1.795425 0.000000 5 H 2.084340 1.098066 1.795427 1.771406 0.000000 6 C 1.449995 2.511448 3.422935 2.776186 2.775937 7 H 2.096841 2.568049 3.631788 2.567046 2.566484 8 H 2.084315 3.229224 4.051093 3.267946 3.717017 9 H 2.084353 3.229335 4.051043 3.717388 3.268009 10 C 1.449997 2.511489 2.568051 3.229215 3.229426 11 H 2.096815 3.422978 3.631795 4.050856 4.051354 12 H 2.084353 2.775799 2.566285 3.267719 3.716993 13 H 2.084334 2.776484 2.567363 3.717574 3.268416 6 7 8 9 10 6 C 0.000000 7 H 1.088963 0.000000 8 H 1.098063 1.795415 0.000000 9 H 1.098072 1.795387 1.771427 0.000000 10 C 2.511462 3.422982 2.776132 2.776050 0.000000 11 H 2.568032 3.631791 2.566583 2.566967 1.088960 12 H 3.229628 4.051398 3.268631 3.717470 1.098051 13 H 3.228960 4.050845 3.716991 3.267373 1.098086 11 12 13 11 H 0.000000 12 H 1.795443 0.000000 13 H 1.795360 1.771435 0.000000 Stoichiometry C3H9N(1+,2) Framework group C1[X(C3H9N)] 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 7 0 -0.000006 -0.000013 -0.000022 2 6 0 1.000109 -1.049896 0.000009 3 1 0 0.525371 -2.029919 0.000313 4 1 0 1.638714 -0.935058 -0.885858 5 1 0 1.639091 -0.934680 0.885548 6 6 0 0.409196 1.391044 0.000001 7 1 0 1.495296 1.469958 0.000177 8 1 0 -0.009663 1.886702 -0.885789 9 1 0 -0.009902 1.886793 0.885637 10 6 0 -1.409301 -0.341153 -0.000019 11 1 0 -2.020652 0.560004 -0.000835 12 1 0 -1.628958 -0.952635 -0.885207 13 1 0 -1.629284 -0.951045 0.886227 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4233326 8.4230363 4.5731658 Standard basis: 6-31G(d,p) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 175 primitive gaussians, 105 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 137.0003820702 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= 105 RedAO= T EigKep= 6.63D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000435 0.000147 -0.002620 Ang= -0.30 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 Keep R1 and R2 ints in memory in canonical form, NReq=31957817. 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) = -174.210783857 A.U. after 9 cycles NFock= 9 Conv=0.86D-09 -V/T= 2.0102 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, 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 7 0.000000310 0.000013986 0.000002915 2 6 0.000004044 0.000007205 0.000010226 3 1 -0.000001375 -0.000001144 -0.000008883 4 1 -0.000002173 -0.000005668 -0.000004660 5 1 0.000000754 -0.000005601 -0.000003839 6 6 0.000005734 -0.000009302 0.000007635 7 1 -0.000003104 0.000003108 0.000000066 8 1 -0.000003137 0.000003566 0.000001085 9 1 -0.000001436 -0.000000280 -0.000003910 10 6 0.000011313 -0.000000036 -0.000009934 11 1 -0.000003865 -0.000003332 0.000003124 12 1 -0.000003768 -0.000003671 0.000003850 13 1 -0.000003297 0.000001169 0.000002326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013986 RMS 0.000005371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012098 RMS 0.000003568 Search for a local minimum. Step number 28 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 17 20 22 23 24 25 26 27 28 DE= -1.16D-07 DEPred=-1.73D-07 R= 6.68D-01 Trust test= 6.68D-01 RLast= 2.38D-02 DXMaxT set to 1.45D-01 ITU= 0 1 -1 1 1 -1 1 -1 1 1 -1 -1 1 0 0 1 0 0 -1 -1 ITU= -1 0 1 1 1 1 1 0 Eigenvalues --- 0.00045 0.00088 0.00756 0.00925 0.06931 Eigenvalues --- 0.07118 0.07249 0.07430 0.07658 0.07701 Eigenvalues --- 0.14447 0.15468 0.15944 0.16049 0.16095 Eigenvalues --- 0.16133 0.16334 0.17634 0.18249 0.24197 Eigenvalues --- 0.24982 0.35782 0.36104 0.36532 0.36863 Eigenvalues --- 0.36916 0.37160 0.37217 0.37235 0.37244 Eigenvalues --- 0.37597 0.39417 0.39852 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.36587586D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.31650 -0.35616 -0.09544 0.36802 -0.23293 Iteration 1 RMS(Cart)= 0.00050619 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74009 0.00000 0.00001 0.00000 0.00001 2.74010 R2 2.74009 0.00000 0.00001 -0.00001 0.00001 2.74010 R3 2.74010 0.00001 0.00002 0.00000 0.00002 2.74012 R4 2.05782 0.00001 0.00000 0.00002 0.00002 2.05785 R5 2.07506 0.00000 -0.00003 0.00000 -0.00002 2.07503 R6 2.07504 0.00000 0.00000 0.00000 0.00000 2.07505 R7 2.05784 0.00000 0.00000 0.00001 0.00001 2.05785 R8 2.07504 0.00000 0.00000 0.00001 0.00001 2.07505 R9 2.07506 0.00000 -0.00002 0.00000 -0.00002 2.07504 R10 2.05784 0.00000 0.00000 0.00001 0.00001 2.05785 R11 2.07502 0.00000 0.00002 0.00001 0.00003 2.07504 R12 2.07508 0.00000 -0.00004 0.00000 -0.00004 2.07504 A1 2.09437 0.00001 0.00004 0.00003 0.00006 2.09443 A2 2.09443 -0.00001 -0.00002 -0.00002 -0.00004 2.09439 A3 2.09439 0.00000 -0.00002 -0.00001 -0.00002 2.09436 A4 1.92936 0.00000 0.00000 0.00001 0.00001 1.92937 A5 1.90222 0.00000 0.00003 0.00001 0.00004 1.90226 A6 1.90224 0.00000 -0.00001 0.00001 -0.00001 1.90224 A7 1.92611 -0.00001 0.00000 -0.00003 -0.00003 1.92608 A8 1.92612 0.00000 -0.00005 -0.00002 -0.00007 1.92605 A9 1.87675 0.00000 0.00003 0.00003 0.00006 1.87682 A10 1.92942 0.00000 0.00003 -0.00003 -0.00001 1.92942 A11 1.90221 0.00000 -0.00002 0.00002 0.00000 1.90221 A12 1.90226 0.00000 0.00001 -0.00001 -0.00001 1.90225 A13 1.92609 0.00000 -0.00004 -0.00001 -0.00005 1.92604 A14 1.92604 0.00000 0.00002 0.00002 0.00004 1.92608 A15 1.87679 0.00000 0.00001 0.00002 0.00003 1.87682 A16 1.92939 0.00000 -0.00001 0.00001 0.00000 1.92939 A17 1.90228 0.00000 -0.00001 -0.00001 -0.00002 1.90226 A18 1.90221 0.00000 0.00007 -0.00003 0.00004 1.90226 A19 1.92616 -0.00001 -0.00011 0.00000 -0.00011 1.92605 A20 1.92598 0.00000 0.00005 0.00002 0.00007 1.92605 A21 1.87680 0.00000 0.00001 0.00001 0.00002 1.87682 D1 3.14127 0.00000 0.00060 0.00001 0.00061 -3.14130 D2 -1.02209 0.00000 0.00062 -0.00002 0.00060 -1.02149 D3 1.02142 0.00000 0.00067 0.00003 0.00070 1.02212 D4 -0.00028 0.00000 0.00055 -0.00001 0.00054 0.00027 D5 2.11955 0.00000 0.00057 -0.00003 0.00054 2.12008 D6 -2.12013 0.00000 0.00062 0.00001 0.00063 -2.11950 D7 -0.00013 0.00000 -0.00020 0.00001 -0.00019 -0.00032 D8 2.11970 0.00000 -0.00025 -0.00001 -0.00026 2.11945 D9 -2.11993 0.00000 -0.00025 0.00002 -0.00023 -2.12016 D10 3.14141 0.00000 -0.00015 0.00003 -0.00012 3.14129 D11 -1.02193 0.00000 -0.00020 0.00001 -0.00019 -1.02212 D12 1.02162 0.00000 -0.00020 0.00003 -0.00016 1.02146 D13 -3.14082 0.00000 -0.00083 -0.00003 -0.00086 3.14150 D14 -1.02088 0.00000 -0.00098 -0.00004 -0.00102 -1.02190 D15 1.02270 0.00000 -0.00093 -0.00005 -0.00098 1.02172 D16 0.00082 0.00000 -0.00089 -0.00005 -0.00093 -0.00011 D17 2.12075 0.00000 -0.00103 -0.00005 -0.00108 2.11967 D18 -2.11885 0.00000 -0.00099 -0.00006 -0.00105 -2.11990 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.001860 0.000060 NO RMS Displacement 0.000506 0.000040 NO Predicted change in Energy=-2.776448D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.181884 0.045901 -0.000497 2 6 0 -0.182205 0.767045 -1.258454 3 1 0 -0.184603 0.072464 -2.097141 4 1 0 -1.066752 1.416479 -1.297818 5 1 0 0.704681 1.413146 -1.300161 6 6 0 -0.179237 0.774700 1.253034 7 1 0 -0.177397 1.848332 1.070934 8 1 0 -1.064938 0.487561 1.835137 9 1 0 0.706500 0.484195 1.833392 10 6 0 -0.184238 -1.404097 0.003944 11 1 0 -0.183550 -1.783156 1.024807 12 1 0 -1.071234 -1.761650 -0.535634 13 1 0 0.700204 -1.764534 -0.537900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.450001 0.000000 3 H 2.096814 1.088965 0.000000 4 H 2.084350 1.098061 1.795406 0.000000 5 H 2.084342 1.098069 1.795393 1.771438 0.000000 6 C 1.449998 2.511501 3.422986 2.776041 2.776280 7 H 2.096841 2.568123 3.631868 2.566795 2.567010 8 H 2.084323 3.229184 4.050939 3.267766 3.717305 9 H 2.084341 3.229445 4.051257 3.717264 3.268350 10 C 1.450007 2.511475 2.568032 3.229406 3.229199 11 H 2.096831 3.422982 3.631788 4.051209 4.051022 12 H 2.084360 2.776173 2.566786 3.268248 3.717218 13 H 2.084360 2.776101 2.566842 3.717318 3.267830 6 7 8 9 10 6 C 0.000000 7 H 1.088967 0.000000 8 H 1.098070 1.795392 0.000000 9 H 1.098061 1.795407 1.771441 0.000000 10 C 2.511456 3.422983 2.776197 2.775958 0.000000 11 H 2.568021 3.631786 2.567028 2.566491 1.088967 12 H 3.229251 4.051170 3.267957 3.717047 1.098066 13 H 3.229330 4.051091 3.717387 3.268004 1.098066 11 12 13 11 H 0.000000 12 H 1.795389 0.000000 13 H 1.795389 1.771442 0.000000 Stoichiometry C3H9N(1+,2) Framework group C1[X(C3H9N)] 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 7 0 0.000010 0.000016 0.000009 2 6 0 1.404079 0.362081 -0.000007 3 1 0 2.028759 -0.529895 -0.000296 4 1 0 1.614729 0.976217 -0.885558 5 1 0 1.614864 0.975701 0.885880 6 6 0 -1.015621 1.034902 0.000005 7 1 0 -0.555564 2.021916 0.000318 8 1 0 -1.652378 0.910598 -0.885911 9 1 0 -1.652829 0.910209 0.885530 10 6 0 -0.388459 -1.396986 0.000000 11 1 0 -1.473271 -1.492011 0.000106 12 1 0 0.037720 -1.886385 -0.885782 13 1 0 0.037899 -1.886447 0.885660 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4232425 8.4229629 4.5731257 Standard basis: 6-31G(d,p) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 175 primitive gaussians, 105 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 136.9998513171 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= 105 RedAO= T EigKep= 6.63D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.862283 -0.000053 -0.000013 -0.506426 Ang= -60.85 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 Keep R1 and R2 ints in memory in canonical form, NReq=31957817. 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) = -174.210783633 A.U. after 8 cycles NFock= 8 Conv=0.37D-09 -V/T= 2.0102 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, 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 7 0.000000761 -0.000009054 0.000006908 2 6 0.000000335 -0.000000103 0.000003293 3 1 0.000000023 0.000001644 -0.000002430 4 1 -0.000001900 0.000000245 -0.000002497 5 1 0.000001363 -0.000000041 -0.000002058 6 6 -0.000000161 0.000001367 0.000000042 7 1 -0.000000275 -0.000001074 -0.000004150 8 1 0.000000072 0.000001625 0.000000772 9 1 0.000000084 0.000001439 0.000000001 10 6 0.000000632 0.000001766 0.000000109 11 1 -0.000000440 -0.000002110 0.000000894 12 1 -0.000000975 0.000002048 -0.000000501 13 1 0.000000481 0.000002247 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009054 RMS 0.000002328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011061 RMS 0.000002821 Search for a local minimum. Step number 29 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 17 20 22 23 24 25 26 27 28 29 DE= 2.24D-07 DEPred=-2.78D-09 R=-8.05D+01 Trust test=-8.05D+01 RLast= 2.89D-03 DXMaxT set to 7.27D-02 ITU= -1 0 1 -1 1 1 -1 1 -1 1 1 -1 -1 1 0 0 1 0 0 -1 ITU= -1 -1 0 1 1 1 1 1 0 Eigenvalues --- 0.00041 0.00087 0.00747 0.00933 0.06246 Eigenvalues --- 0.06961 0.07122 0.07363 0.07636 0.07914 Eigenvalues --- 0.14339 0.15176 0.15571 0.15980 0.16107 Eigenvalues --- 0.16185 0.16578 0.17434 0.18643 0.23693 Eigenvalues --- 0.29789 0.35649 0.36118 0.36536 0.36911 Eigenvalues --- 0.37012 0.37175 0.37206 0.37229 0.37365 Eigenvalues --- 0.38016 0.39212 0.39923 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-7.62712165D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.78060 0.23365 -0.00943 -0.00865 0.00382 Iteration 1 RMS(Cart)= 0.00003868 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 2.74010 0.00000 0.00000 0.00001 0.00001 2.74011 R2 2.74010 0.00000 0.00000 0.00000 0.00000 2.74010 R3 2.74012 0.00000 0.00000 0.00000 -0.00001 2.74011 R4 2.05785 0.00000 0.00000 0.00001 0.00000 2.05785 R5 2.07503 0.00000 0.00000 0.00000 0.00000 2.07504 R6 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 R7 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R8 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 R9 2.07504 0.00000 0.00000 -0.00001 0.00000 2.07503 R10 2.05785 0.00000 0.00000 0.00001 0.00000 2.05785 R11 2.07504 0.00000 0.00000 0.00000 0.00000 2.07505 R12 2.07504 0.00000 0.00001 -0.00001 0.00000 2.07504 A1 2.09443 -0.00001 -0.00001 0.00000 -0.00002 2.09442 A2 2.09439 0.00000 0.00001 -0.00002 -0.00002 2.09437 A3 2.09436 0.00001 0.00001 0.00003 0.00003 2.09440 A4 1.92937 0.00000 0.00000 0.00002 0.00002 1.92939 A5 1.90226 0.00000 0.00000 0.00001 0.00001 1.90227 A6 1.90224 0.00000 0.00000 0.00001 0.00001 1.90225 A7 1.92608 0.00000 0.00001 -0.00004 -0.00002 1.92606 A8 1.92605 0.00000 0.00001 -0.00003 -0.00002 1.92603 A9 1.87682 0.00000 -0.00001 0.00002 0.00001 1.87682 A10 1.92942 -0.00001 0.00000 -0.00004 -0.00004 1.92938 A11 1.90221 0.00000 0.00000 0.00002 0.00002 1.90223 A12 1.90225 0.00000 0.00000 0.00001 0.00001 1.90226 A13 1.92604 0.00000 0.00001 -0.00001 0.00000 1.92604 A14 1.92608 0.00000 -0.00001 0.00001 0.00000 1.92608 A15 1.87682 0.00000 -0.00001 0.00002 0.00001 1.87683 A16 1.92939 0.00000 0.00000 0.00003 0.00002 1.92942 A17 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90224 A18 1.90226 0.00000 0.00000 -0.00001 -0.00002 1.90224 A19 1.92605 0.00000 0.00001 -0.00002 0.00000 1.92604 A20 1.92605 0.00000 -0.00001 0.00002 0.00001 1.92605 A21 1.87682 0.00000 -0.00001 0.00001 0.00000 1.87682 D1 -3.14130 0.00000 0.00002 -0.00004 -0.00002 -3.14132 D2 -1.02149 0.00000 0.00004 -0.00007 -0.00003 -1.02152 D3 1.02212 0.00000 0.00002 -0.00003 -0.00001 1.02210 D4 0.00027 0.00000 0.00006 -0.00006 0.00000 0.00027 D5 2.12008 0.00000 0.00008 -0.00010 -0.00001 2.12007 D6 -2.11950 0.00000 0.00006 -0.00006 0.00001 -2.11949 D7 -0.00032 0.00000 0.00009 -0.00004 0.00005 -0.00027 D8 2.11945 0.00000 0.00011 -0.00007 0.00004 2.11948 D9 -2.12016 0.00000 0.00010 -0.00003 0.00007 -2.12009 D10 3.14129 0.00000 0.00005 -0.00001 0.00003 3.14133 D11 -1.02212 0.00000 0.00006 -0.00004 0.00002 -1.02211 D12 1.02146 0.00000 0.00006 -0.00001 0.00005 1.02150 D13 3.14150 0.00000 0.00008 -0.00005 0.00003 3.14153 D14 -1.02190 0.00000 0.00010 -0.00007 0.00003 -1.02187 D15 1.02172 0.00000 0.00010 -0.00008 0.00002 1.02173 D16 -0.00011 0.00000 0.00013 -0.00008 0.00005 -0.00006 D17 2.11967 0.00000 0.00015 -0.00010 0.00005 2.11972 D18 -2.11990 0.00000 0.00014 -0.00010 0.00004 -2.11986 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000104 0.000060 NO RMS Displacement 0.000039 0.000040 YES Predicted change in Energy=-8.728396D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.181892 0.045888 -0.000475 2 6 0 -0.182204 0.767036 -1.258435 3 1 0 -0.184594 0.072470 -2.097136 4 1 0 -1.066757 1.416464 -1.297820 5 1 0 0.704684 1.413138 -1.300147 6 6 0 -0.179231 0.774706 1.253044 7 1 0 -0.177426 1.848328 1.070890 8 1 0 -1.064910 0.487575 1.835185 9 1 0 0.706534 0.484250 1.833383 10 6 0 -0.184247 -1.404107 0.003940 11 1 0 -0.183598 -1.783210 1.024789 12 1 0 -1.071227 -1.761635 -0.535682 13 1 0 0.700214 -1.764516 -0.537892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.450006 0.000000 3 H 2.096832 1.088967 0.000000 4 H 2.084362 1.098063 1.795394 0.000000 5 H 2.084355 1.098069 1.795383 1.771446 0.000000 6 C 1.449997 2.511492 3.422992 2.776051 2.776272 7 H 2.096815 2.568067 3.631820 2.566749 2.566968 8 H 2.084335 3.229203 4.050978 3.267806 3.717315 9 H 2.084346 3.229421 4.051253 3.717259 3.268309 10 C 1.450004 2.511465 2.568034 3.229400 3.229196 11 H 2.096848 3.422991 3.631799 4.051221 4.051051 12 H 2.084347 2.776132 2.566748 3.268208 3.717182 13 H 2.084344 2.776076 2.566835 3.717298 3.267802 6 7 8 9 10 6 C 0.000000 7 H 1.088967 0.000000 8 H 1.098070 1.795390 0.000000 9 H 1.098061 1.795408 1.771447 0.000000 10 C 2.511476 3.422977 2.776237 2.776013 0.000000 11 H 2.568084 3.631837 2.567084 2.566619 1.088969 12 H 3.229275 4.051146 3.268026 3.717109 1.098067 13 H 3.229322 4.051058 3.717401 3.268017 1.098065 11 12 13 11 H 0.000000 12 H 1.795389 0.000000 13 H 1.795395 1.771445 0.000000 Stoichiometry C3H9N(1+,2) Framework group C1[X(C3H9N)] 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 7 0 -0.000010 0.000008 0.000002 2 6 0 1.156890 0.874135 -0.000005 3 1 0 2.076538 0.290956 -0.000282 4 1 0 1.115220 1.522044 -0.885567 5 1 0 1.115522 1.521634 0.885878 6 6 0 -1.335481 0.564817 0.000006 7 1 0 -1.290267 1.652845 0.000279 8 1 0 -1.875521 0.205222 -0.885887 9 1 0 -1.875741 0.204748 0.885561 10 6 0 0.178590 -1.438955 0.000001 11 1 0 -0.786260 -1.943850 0.000069 12 1 0 0.760229 -1.726827 -0.885762 13 1 0 0.760358 -1.726810 0.885683 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4231737 8.4230096 4.5731215 Standard basis: 6-31G(d,p) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 175 primitive gaussians, 105 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 136.9997746043 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= 105 RedAO= T EigKep= 6.63D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980591 0.000002 0.000000 -0.196066 Ang= 22.61 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 Keep R1 and R2 ints in memory in canonical form, NReq=31957817. 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) = -174.210783133 A.U. after 6 cycles NFock= 6 Conv=0.59D-09 -V/T= 2.0102 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, 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 7 0.000000601 -0.000012010 -0.000008001 2 6 -0.000000426 0.000000243 -0.000000146 3 1 0.000000184 -0.000000113 0.000000435 4 1 0.000000172 0.000000653 0.000001130 5 1 -0.000000205 0.000000601 0.000001450 6 6 -0.000001352 0.000002452 -0.000005101 7 1 0.000000331 0.000001229 0.000003742 8 1 0.000000410 0.000001003 0.000002301 9 1 0.000000604 0.000001472 0.000002583 10 6 -0.000001285 -0.000000987 0.000003250 11 1 0.000000367 0.000003298 -0.000000697 12 1 -0.000000079 0.000001399 -0.000000586 13 1 0.000000679 0.000000761 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012010 RMS 0.000002804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006138 RMS 0.000002120 Search for a local minimum. Step number 30 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 17 20 22 23 24 25 26 27 28 29 30 DE= 5.00D-07 DEPred=-8.73D-10 R=-5.73D+02 Trust test=-5.73D+02 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 1 -1 1 1 -1 1 -1 1 1 -1 -1 1 0 0 1 0 0 ITU= -1 -1 -1 0 1 1 1 1 1 0 Eigenvalues --- 0.00040 0.00087 0.00733 0.00941 0.06602 Eigenvalues --- 0.07039 0.07123 0.07350 0.07671 0.07896 Eigenvalues --- 0.13608 0.14679 0.15483 0.15971 0.16107 Eigenvalues --- 0.16356 0.16573 0.17995 0.21571 0.25583 Eigenvalues --- 0.30009 0.35292 0.36025 0.36820 0.36908 Eigenvalues --- 0.37095 0.37170 0.37211 0.37241 0.37470 Eigenvalues --- 0.38905 0.39421 0.51123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-3.58296958D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.70297 0.17530 0.06542 0.07896 -0.02264 Iteration 1 RMS(Cart)= 0.00007876 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74011 0.00000 -0.00001 0.00000 0.00000 2.74011 R2 2.74010 0.00001 0.00000 0.00001 0.00001 2.74011 R3 2.74011 0.00000 -0.00001 0.00000 -0.00001 2.74010 R4 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R5 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 R6 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 R7 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R8 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 R9 2.07503 0.00000 0.00001 0.00000 0.00000 2.07504 R10 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R11 2.07505 0.00000 -0.00001 0.00000 0.00000 2.07504 R12 2.07504 0.00000 0.00001 0.00000 0.00001 2.07505 A1 2.09442 -0.00001 -0.00001 -0.00001 -0.00002 2.09440 A2 2.09437 0.00001 0.00001 0.00000 0.00002 2.09439 A3 2.09440 0.00000 -0.00001 0.00001 0.00000 2.09440 A4 1.92939 0.00000 -0.00001 0.00001 0.00001 1.92940 A5 1.90227 0.00000 -0.00001 0.00000 -0.00001 1.90226 A6 1.90225 0.00000 -0.00001 0.00000 0.00000 1.90224 A7 1.92606 0.00000 0.00002 -0.00002 0.00000 1.92606 A8 1.92603 0.00000 0.00002 -0.00001 0.00001 1.92604 A9 1.87682 0.00000 -0.00002 0.00001 -0.00001 1.87682 A10 1.92938 0.00000 0.00001 0.00001 0.00002 1.92940 A11 1.90223 0.00000 0.00000 0.00001 0.00001 1.90224 A12 1.90226 0.00000 0.00000 0.00000 0.00001 1.90226 A13 1.92604 0.00000 0.00001 -0.00002 -0.00001 1.92603 A14 1.92608 0.00000 -0.00001 -0.00001 -0.00002 1.92606 A15 1.87683 0.00000 -0.00001 0.00000 -0.00001 1.87682 A16 1.92942 0.00000 0.00000 -0.00001 -0.00001 1.92940 A17 1.90224 0.00000 0.00000 0.00000 0.00000 1.90224 A18 1.90224 0.00000 -0.00001 0.00000 -0.00001 1.90223 A19 1.92604 0.00000 0.00003 0.00000 0.00002 1.92606 A20 1.92605 0.00000 -0.00001 0.00001 0.00000 1.92605 A21 1.87682 0.00000 0.00000 0.00001 0.00000 1.87683 D1 -3.14132 0.00000 -0.00007 -0.00002 -0.00009 -3.14142 D2 -1.02152 0.00000 -0.00006 -0.00003 -0.00009 -1.02161 D3 1.02210 0.00000 -0.00009 -0.00002 -0.00011 1.02199 D4 0.00027 0.00000 -0.00005 -0.00003 -0.00008 0.00018 D5 2.12007 0.00000 -0.00004 -0.00004 -0.00008 2.11999 D6 -2.11949 0.00000 -0.00007 -0.00003 -0.00010 -2.11959 D7 -0.00027 0.00000 0.00005 0.00000 0.00005 -0.00022 D8 2.11948 0.00000 0.00006 -0.00001 0.00006 2.11954 D9 -2.12009 0.00000 0.00005 0.00000 0.00005 -2.12004 D10 3.14133 0.00000 0.00003 0.00001 0.00003 3.14136 D11 -1.02211 0.00000 0.00004 0.00000 0.00005 -1.02206 D12 1.02150 0.00000 0.00003 0.00001 0.00004 1.02154 D13 3.14153 0.00000 0.00014 -0.00001 0.00013 -3.14152 D14 -1.02187 0.00000 0.00017 -0.00002 0.00015 -1.02172 D15 1.02173 0.00000 0.00016 -0.00002 0.00014 1.02188 D16 -0.00006 0.00000 0.00016 -0.00002 0.00014 0.00008 D17 2.11972 0.00000 0.00019 -0.00003 0.00016 2.11988 D18 -2.11986 0.00000 0.00018 -0.00002 0.00016 -2.11970 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000289 0.000060 NO RMS Displacement 0.000079 0.000040 NO Predicted change in Energy=-3.561611D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.181901 0.045872 -0.000484 2 6 0 -0.182218 0.767033 -1.258434 3 1 0 -0.184546 0.072482 -2.097149 4 1 0 -1.066811 1.416410 -1.297828 5 1 0 0.704627 1.413194 -1.300104 6 6 0 -0.179197 0.774705 1.253032 7 1 0 -0.177417 1.848329 1.070884 8 1 0 -1.064835 0.487567 1.835230 9 1 0 0.706601 0.484279 1.833339 10 6 0 -0.184276 -1.404118 0.003939 11 1 0 -0.183751 -1.783203 1.024793 12 1 0 -1.071187 -1.761633 -0.535799 13 1 0 0.700257 -1.764531 -0.537777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.450004 0.000000 3 H 2.096836 1.088967 0.000000 4 H 2.084357 1.098065 1.795396 0.000000 5 H 2.084350 1.098069 1.795388 1.771442 0.000000 6 C 1.450002 2.511479 3.422989 2.776064 2.776205 7 H 2.096831 2.568063 3.631819 2.566783 2.566891 8 H 2.084350 3.229222 4.051026 3.267845 3.717271 9 H 2.084357 3.229398 4.051229 3.717266 3.268234 10 C 1.449999 2.511471 2.568057 3.229372 3.229230 11 H 2.096834 3.422986 3.631816 4.051159 4.051089 12 H 2.084338 2.776080 2.566695 3.268129 3.717150 13 H 2.084334 2.776136 2.566931 3.717337 3.267890 6 7 8 9 10 6 C 0.000000 7 H 1.088967 0.000000 8 H 1.098070 1.795386 0.000000 9 H 1.098063 1.795399 1.771440 0.000000 10 C 2.511479 3.422986 2.776236 2.776042 0.000000 11 H 2.568075 3.631830 2.567005 2.566700 1.088967 12 H 3.229330 4.051183 3.268137 3.717185 1.098065 13 H 3.229266 4.051032 3.717346 3.267932 1.098068 11 12 13 11 H 0.000000 12 H 1.795399 0.000000 13 H 1.795395 1.771448 0.000000 Stoichiometry C3H9N(1+,2) Framework group C1[X(C3H9N)] 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 7 0 -0.000003 -0.000003 -0.000004 2 6 0 0.913071 1.126411 -0.000003 3 1 0 1.945873 0.781204 -0.000188 4 1 0 0.717054 1.745295 -0.885613 5 1 0 0.717313 1.745068 0.885829 6 6 0 -1.432041 0.227534 0.000006 7 1 0 -1.649480 1.294572 0.000240 8 1 0 -1.869934 -0.251277 -0.885855 9 1 0 -1.870008 -0.251711 0.885586 10 6 0 0.518971 -1.353946 -0.000001 11 1 0 -0.296379 -2.075786 -0.000073 12 1 0 1.152852 -1.493647 -0.885679 13 1 0 1.152719 -1.493686 0.885769 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4231328 8.4230614 4.5731237 Standard basis: 6-31G(d,p) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 175 primitive gaussians, 105 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 136.9998017844 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= 105 RedAO= T EigKep= 6.63D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992655 0.000003 0.000008 -0.120979 Ang= 13.90 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 Keep R1 and R2 ints in memory in canonical form, NReq=31957817. 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) = -174.210783860 A.U. after 7 cycles NFock= 7 Conv=0.56D-09 -V/T= 2.0102 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, 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 7 0.000000072 0.000002409 -0.000006506 2 6 0.000000165 -0.000001849 0.000002713 3 1 0.000000088 0.000000207 -0.000000496 4 1 -0.000001033 -0.000000312 0.000001076 5 1 0.000000913 -0.000000204 0.000001100 6 6 -0.000000682 0.000001267 -0.000001914 7 1 0.000000117 0.000000659 0.000000636 8 1 0.000000706 -0.000000738 0.000001141 9 1 -0.000000055 -0.000000424 0.000001512 10 6 -0.000000450 0.000000352 0.000001367 11 1 0.000000116 0.000001399 0.000001631 12 1 0.000000689 -0.000001343 -0.000001117 13 1 -0.000000648 -0.000001424 -0.000001143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006506 RMS 0.000001512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004886 RMS 0.000001382 Search for a local minimum. Step number 31 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 17 20 22 23 24 25 26 27 28 29 30 31 DE= -7.26D-07 DEPred=-3.56D-10 R= 2.04D+03 Trust test= 2.04D+03 RLast= 4.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 1 -1 1 1 -1 1 -1 1 1 -1 -1 1 0 0 1 0 ITU= 0 -1 -1 -1 0 1 1 1 1 1 0 Eigenvalues --- 0.00044 0.00086 0.00704 0.00917 0.06442 Eigenvalues --- 0.06801 0.07107 0.07310 0.07647 0.07944 Eigenvalues --- 0.10906 0.14429 0.15435 0.16061 0.16114 Eigenvalues --- 0.16442 0.17598 0.19330 0.21151 0.22796 Eigenvalues --- 0.30932 0.35521 0.36290 0.36691 0.36913 Eigenvalues --- 0.37051 0.37177 0.37220 0.37274 0.38198 Eigenvalues --- 0.38633 0.40666 0.56812 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.84792364D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.78774 -0.08220 0.16872 0.12391 0.00184 Iteration 1 RMS(Cart)= 0.00004992 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 2.74011 0.00000 0.00000 -0.00001 -0.00001 2.74010 R2 2.74011 0.00000 0.00000 0.00001 0.00000 2.74011 R3 2.74010 0.00000 0.00000 0.00000 0.00000 2.74010 R4 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R5 2.07504 0.00000 0.00000 0.00000 0.00000 2.07505 R6 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 R7 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R8 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 R9 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 R10 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R11 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 R12 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A1 2.09440 0.00000 0.00000 -0.00001 -0.00001 2.09439 A2 2.09439 0.00000 0.00001 0.00001 0.00001 2.09440 A3 2.09440 0.00000 -0.00001 0.00000 -0.00001 2.09440 A4 1.92940 0.00000 -0.00001 0.00002 0.00001 1.92941 A5 1.90226 0.00000 -0.00001 -0.00001 -0.00001 1.90225 A6 1.90224 0.00000 0.00000 -0.00001 -0.00001 1.90224 A7 1.92606 0.00000 0.00001 -0.00001 0.00000 1.92605 A8 1.92604 0.00000 0.00001 -0.00001 0.00000 1.92604 A9 1.87682 0.00000 -0.00001 0.00001 0.00000 1.87682 A10 1.92940 0.00000 0.00001 0.00000 0.00000 1.92940 A11 1.90224 0.00000 -0.00001 0.00001 0.00001 1.90225 A12 1.90226 0.00000 0.00000 0.00001 0.00000 1.90227 A13 1.92603 0.00000 0.00001 -0.00001 0.00000 1.92604 A14 1.92606 0.00000 0.00000 0.00000 0.00000 1.92606 A15 1.87682 0.00000 0.00000 -0.00001 -0.00001 1.87680 A16 1.92940 0.00000 -0.00001 -0.00001 -0.00001 1.92939 A17 1.90224 0.00000 0.00001 0.00000 0.00001 1.90225 A18 1.90223 0.00000 0.00000 0.00000 0.00001 1.90224 A19 1.92606 0.00000 0.00001 0.00000 0.00001 1.92607 A20 1.92605 0.00000 -0.00001 0.00001 0.00000 1.92605 A21 1.87683 0.00000 0.00000 -0.00001 -0.00001 1.87682 D1 -3.14142 0.00000 -0.00006 -0.00002 -0.00008 -3.14150 D2 -1.02161 0.00000 -0.00006 -0.00002 -0.00008 -1.02170 D3 1.02199 0.00000 -0.00007 -0.00002 -0.00009 1.02190 D4 0.00018 0.00000 -0.00006 -0.00002 -0.00008 0.00010 D5 2.11999 0.00000 -0.00006 -0.00003 -0.00009 2.11990 D6 -2.11959 0.00000 -0.00008 -0.00002 -0.00009 -2.11968 D7 -0.00022 0.00000 0.00000 0.00002 0.00001 -0.00021 D8 2.11954 0.00000 0.00001 0.00001 0.00002 2.11956 D9 -2.12004 0.00000 0.00000 0.00001 0.00001 -2.12003 D10 3.14136 0.00000 0.00000 0.00002 0.00001 3.14137 D11 -1.02206 0.00000 0.00001 0.00002 0.00002 -1.02204 D12 1.02154 0.00000 0.00000 0.00001 0.00001 1.02156 D13 -3.14152 0.00000 0.00008 -0.00001 0.00007 -3.14145 D14 -1.02172 0.00000 0.00010 -0.00002 0.00008 -1.02164 D15 1.02188 0.00000 0.00010 -0.00003 0.00007 1.02195 D16 0.00008 0.00000 0.00008 -0.00002 0.00007 0.00015 D17 2.11988 0.00000 0.00010 -0.00002 0.00008 2.11996 D18 -2.11970 0.00000 0.00010 -0.00003 0.00007 -2.11963 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000153 0.000060 NO RMS Displacement 0.000050 0.000040 NO Predicted change in Energy=-2.328868D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.181900 0.045868 -0.000493 2 6 0 -0.182225 0.767035 -1.258434 3 1 0 -0.184490 0.072500 -2.097162 4 1 0 -1.066861 1.416355 -1.297839 5 1 0 0.704581 1.413253 -1.300065 6 6 0 -0.179173 0.774705 1.253022 7 1 0 -0.177395 1.848330 1.070876 8 1 0 -1.064794 0.487565 1.835247 9 1 0 0.706634 0.484279 1.833319 10 6 0 -0.184294 -1.404121 0.003941 11 1 0 -0.183831 -1.783187 1.024803 12 1 0 -1.071172 -1.761638 -0.535852 13 1 0 0.700266 -1.764557 -0.537720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.449998 0.000000 3 H 2.096840 1.088967 0.000000 4 H 2.084345 1.098067 1.795395 0.000000 5 H 2.084341 1.098069 1.795391 1.771447 0.000000 6 C 1.450004 2.511469 3.422989 2.776076 2.776152 7 H 2.096836 2.568055 3.631817 2.566820 2.566815 8 H 2.084356 3.229225 4.051056 3.267855 3.717225 9 H 2.084362 3.229389 4.051215 3.717284 3.268194 10 C 1.449998 2.511476 2.568081 3.229340 3.229261 11 H 2.096826 3.422982 3.631837 4.051108 4.051113 12 H 2.084345 2.776065 2.566702 3.268070 3.717157 13 H 2.084339 2.776180 2.566988 3.717354 3.267975 6 7 8 9 10 6 C 0.000000 7 H 1.088968 0.000000 8 H 1.098071 1.795388 0.000000 9 H 1.098064 1.795400 1.771432 0.000000 10 C 2.511476 3.422987 2.776228 2.776047 0.000000 11 H 2.568057 3.631815 2.566949 2.566716 1.088968 12 H 3.229360 4.051207 3.268190 3.717218 1.098065 13 H 3.229244 4.051027 3.717319 3.267894 1.098070 11 12 13 11 H 0.000000 12 H 1.795406 0.000000 13 H 1.795398 1.771441 0.000000 Stoichiometry C3H9N(1+,2) Framework group C1[X(C3H9N)] 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 7 0 0.000006 0.000000 -0.000003 2 6 0 -0.087368 1.447364 -0.000001 3 1 0 0.907440 1.890318 -0.000104 4 1 0 -0.649829 1.771388 -0.885663 5 1 0 -0.649638 1.771390 0.885784 6 6 0 -1.209772 -0.799342 0.000005 7 1 0 -2.090773 -0.159271 0.000226 8 1 0 -1.209335 -1.448213 -0.885842 9 1 0 -1.209111 -1.448560 0.885590 10 6 0 1.297141 -0.648023 -0.000003 11 1 0 1.183317 -1.731026 -0.000145 12 1 0 1.859007 -0.322895 -0.885635 13 1 0 1.858875 -0.323132 0.885806 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4231231 8.4230948 4.5731292 Standard basis: 6-31G(d,p) (6D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 105 symmetry adapted basis functions of A symmetry. 105 basis functions, 175 primitive gaussians, 105 cartesian basis functions 17 alpha electrons 16 beta electrons nuclear repulsion energy 136.9998565788 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= 105 RedAO= T EigKep= 6.63D-03 NBF= 105 NBsUse= 105 1.00D-06 EigRej= -1.00D+00 NBFU= 105 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\[N(CH3)4]+_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.932063 0.000000 0.000005 -0.362296 Ang= -42.48 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 Keep R1 and R2 ints in memory in canonical form, NReq=31957817. 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) = -174.210783725 A.U. after 7 cycles NFock= 7 Conv=0.40D-09 -V/T= 2.0102 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, 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 7 -0.000000093 0.000006236 0.000003420 2 6 0.000000385 0.000002614 0.000000004 3 1 0.000000041 -0.000001581 0.000000871 4 1 0.000000465 -0.000000866 -0.000000673 5 1 -0.000000605 -0.000000762 -0.000000788 6 6 -0.000000421 0.000000838 0.000001382 7 1 0.000000044 -0.000001164 -0.000000884 8 1 -0.000000451 -0.000000328 -0.000001705 9 1 0.000000879 -0.000000040 -0.000001443 10 6 -0.000000090 0.000000716 -0.000000364 11 1 0.000000032 0.000000098 -0.000001261 12 1 0.000000802 -0.000002942 0.000000768 13 1 -0.000000990 -0.000002818 0.000000673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006236 RMS 0.000001572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004934 RMS 0.000001466 Search for a local minimum. Step number 32 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 17 20 22 23 24 25 26 27 28 29 30 31 32 DE= 1.35D-07 DEPred=-2.33D-10 R=-5.78D+02 Trust test=-5.78D+02 RLast= 2.81D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 1 -1 1 1 -1 1 -1 1 1 -1 -1 1 0 0 1 ITU= 0 0 -1 -1 -1 0 1 1 1 1 1 0 Eigenvalues --- 0.00033 0.00087 0.00654 0.00926 0.06479 Eigenvalues --- 0.07013 0.07146 0.07335 0.07799 0.07949 Eigenvalues --- 0.13288 0.15171 0.15427 0.16056 0.16114 Eigenvalues --- 0.17049 0.18005 0.20977 0.21919 0.28072 Eigenvalues --- 0.29894 0.35750 0.36500 0.36893 0.37028 Eigenvalues --- 0.37098 0.37215 0.37250 0.38008 0.38418 Eigenvalues --- 0.40027 0.43671 0.84395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.25716985D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.58974 0.00290 0.21753 0.12128 0.06855 Iteration 1 RMS(Cart)= 0.00000897 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 2.74010 0.00000 0.00000 0.00000 0.00000 2.74010 R2 2.74011 0.00000 -0.00001 0.00000 0.00000 2.74011 R3 2.74010 0.00000 0.00000 0.00000 0.00001 2.74011 R4 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R5 2.07505 0.00000 0.00000 0.00000 0.00000 2.07504 R6 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 R7 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R8 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 R9 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 R10 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R11 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 R12 2.07505 0.00000 0.00000 0.00000 0.00000 2.07505 A1 2.09439 0.00000 0.00001 -0.00001 0.00000 2.09439 A2 2.09440 0.00000 -0.00001 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 1.92941 0.00000 -0.00001 0.00000 -0.00001 1.92940 A5 1.90225 0.00000 0.00000 0.00000 0.00000 1.90225 A6 1.90224 0.00000 0.00000 0.00000 0.00001 1.90224 A7 1.92605 0.00000 0.00001 -0.00001 0.00000 1.92605 A8 1.92604 0.00000 0.00000 0.00000 0.00000 1.92604 A9 1.87682 0.00000 0.00000 0.00001 0.00000 1.87682 A10 1.92940 0.00000 0.00000 0.00000 0.00000 1.92940 A11 1.90225 0.00000 -0.00001 0.00001 -0.00001 1.90224 A12 1.90227 0.00000 -0.00001 0.00000 -0.00001 1.90226 A13 1.92604 0.00000 0.00001 0.00000 0.00000 1.92604 A14 1.92606 0.00000 0.00000 0.00000 0.00000 1.92606 A15 1.87680 0.00000 0.00001 0.00000 0.00001 1.87681 A16 1.92939 0.00000 0.00000 -0.00001 0.00000 1.92939 A17 1.90225 0.00000 0.00000 0.00001 0.00001 1.90226 A18 1.90224 0.00000 0.00000 0.00001 0.00001 1.90225 A19 1.92607 0.00000 0.00000 0.00000 -0.00001 1.92606 A20 1.92605 0.00000 -0.00001 0.00000 -0.00001 1.92605 A21 1.87682 0.00000 0.00000 -0.00001 0.00000 1.87681 D1 -3.14150 0.00000 0.00003 -0.00004 0.00000 -3.14150 D2 -1.02170 0.00000 0.00004 -0.00005 -0.00001 -1.02171 D3 1.02190 0.00000 0.00004 -0.00004 0.00000 1.02190 D4 0.00010 0.00000 0.00003 -0.00004 -0.00001 0.00009 D5 2.11990 0.00000 0.00003 -0.00005 -0.00001 2.11989 D6 -2.11968 0.00000 0.00003 -0.00004 -0.00001 -2.11969 D7 -0.00021 0.00000 -0.00002 0.00002 0.00000 -0.00021 D8 2.11956 0.00000 -0.00002 0.00002 -0.00001 2.11956 D9 -2.12003 0.00000 -0.00002 0.00002 0.00000 -2.12003 D10 3.14137 0.00000 -0.00002 0.00002 0.00000 3.14138 D11 -1.02204 0.00000 -0.00002 0.00002 0.00000 -1.02204 D12 1.02156 0.00000 -0.00002 0.00002 0.00000 1.02156 D13 -3.14145 0.00000 -0.00003 0.00002 -0.00001 -3.14146 D14 -1.02164 0.00000 -0.00003 0.00002 -0.00001 -1.02165 D15 1.02195 0.00000 -0.00002 0.00002 -0.00001 1.02194 D16 0.00015 0.00000 -0.00003 0.00002 -0.00001 0.00013 D17 2.11996 0.00000 -0.00003 0.00001 -0.00002 2.11994 D18 -2.11963 0.00000 -0.00003 0.00002 -0.00001 -2.11965 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000023 0.000060 YES RMS Displacement 0.000009 0.000040 YES Predicted change in Energy=-2.599748D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.45 -DE/DX = 0.0 ! ! R2 R(1,6) 1.45 -DE/DX = 0.0 ! ! R3 R(1,10) 1.45 -DE/DX = 0.0 ! ! R4 R(2,3) 1.089 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0981 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0981 -DE/DX = 0.0 ! ! R7 R(6,7) 1.089 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0981 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0981 -DE/DX = 0.0 ! ! R10 R(10,11) 1.089 -DE/DX = 0.0 ! ! R11 R(10,12) 1.0981 -DE/DX = 0.0 ! ! R12 R(10,13) 1.0981 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9995 -DE/DX = 0.0 ! ! A2 A(2,1,10) 120.0004 -DE/DX = 0.0 ! ! A3 A(6,1,10) 120.0001 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.5472 -DE/DX = 0.0 ! ! A5 A(1,2,4) 108.9907 -DE/DX = 0.0 ! ! A6 A(1,2,5) 108.9902 -DE/DX = 0.0 ! ! A7 A(3,2,4) 110.3547 -DE/DX = 0.0 ! ! A8 A(3,2,5) 110.3542 -DE/DX = 0.0 ! ! A9 A(4,2,5) 107.5339 -DE/DX = 0.0 ! ! A10 A(1,6,7) 110.5465 -DE/DX = 0.0 ! ! A11 A(1,6,8) 108.991 -DE/DX = 0.0 ! ! A12 A(1,6,9) 108.9918 -DE/DX = 0.0 ! ! A13 A(7,6,8) 110.3537 -DE/DX = 0.0 ! ! A14 A(7,6,9) 110.3552 -DE/DX = 0.0 ! ! A15 A(8,6,9) 107.5327 -DE/DX = 0.0 ! ! A16 A(1,10,11) 110.546 -DE/DX = 0.0 ! ! A17 A(1,10,12) 108.9908 -DE/DX = 0.0 ! ! A18 A(1,10,13) 108.9901 -DE/DX = 0.0 ! ! A19 A(11,10,12) 110.3558 -DE/DX = 0.0 ! ! A20 A(11,10,13) 110.3547 -DE/DX = 0.0 ! ! A21 A(12,10,13) 107.5336 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.9946 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -58.539 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 58.5507 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 0.0059 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 121.4615 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -121.4488 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -0.0121 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 121.4421 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) -121.4686 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 179.9875 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) -58.5584 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) 58.5309 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) -179.9921 -DE/DX = 0.0 ! ! D14 D(2,1,10,12) -58.5358 -DE/DX = 0.0 ! ! D15 D(2,1,10,13) 58.5535 -DE/DX = 0.0 ! ! D16 D(6,1,10,11) 0.0084 -DE/DX = 0.0 ! ! D17 D(6,1,10,12) 121.4647 -DE/DX = 0.0 ! ! D18 D(6,1,10,13) -121.4461 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.181900 0.045868 -0.000493 2 6 0 -0.182225 0.767035 -1.258434 3 1 0 -0.184490 0.072500 -2.097162 4 1 0 -1.066861 1.416355 -1.297839 5 1 0 0.704581 1.413253 -1.300065 6 6 0 -0.179173 0.774705 1.253022 7 1 0 -0.177395 1.848330 1.070876 8 1 0 -1.064794 0.487565 1.835247 9 1 0 0.706634 0.484279 1.833319 10 6 0 -0.184294 -1.404121 0.003941 11 1 0 -0.183831 -1.783187 1.024803 12 1 0 -1.071172 -1.761638 -0.535852 13 1 0 0.700266 -1.764557 -0.537720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.449998 0.000000 3 H 2.096840 1.088967 0.000000 4 H 2.084345 1.098067 1.795395 0.000000 5 H 2.084341 1.098069 1.795391 1.771447 0.000000 6 C 1.450004 2.511469 3.422989 2.776076 2.776152 7 H 2.096836 2.568055 3.631817 2.566820 2.566815 8 H 2.084356 3.229225 4.051056 3.267855 3.717225 9 H 2.084362 3.229389 4.051215 3.717284 3.268194 10 C 1.449998 2.511476 2.568081 3.229340 3.229261 11 H 2.096826 3.422982 3.631837 4.051108 4.051113 12 H 2.084345 2.776065 2.566702 3.268070 3.717157 13 H 2.084339 2.776180 2.566988 3.717354 3.267975 6 7 8 9 10 6 C 0.000000 7 H 1.088968 0.000000 8 H 1.098071 1.795388 0.000000 9 H 1.098064 1.795400 1.771432 0.000000 10 C 2.511476 3.422987 2.776228 2.776047 0.000000 11 H 2.568057 3.631815 2.566949 2.566716 1.088968 12 H 3.229360 4.051207 3.268190 3.717218 1.098065 13 H 3.229244 4.051027 3.717319 3.267894 1.098070 11 12 13 11 H 0.000000 12 H 1.795406 0.000000 13 H 1.795398 1.771441 0.000000 Stoichiometry C3H9N(1+,2) Framework group C1[X(C3H9N)] 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 7 0 0.000006 0.000000 -0.000003 2 6 0 -0.087368 1.447364 -0.000001 3 1 0 0.907440 1.890318 -0.000104 4 1 0 -0.649829 1.771388 -0.885663 5 1 0 -0.649638 1.771390 0.885784 6 6 0 -1.209772 -0.799342 0.000005 7 1 0 -2.090773 -0.159271 0.000226 8 1 0 -1.209335 -1.448213 -0.885842 9 1 0 -1.209111 -1.448560 0.885590 10 6 0 1.297141 -0.648023 -0.000003 11 1 0 1.183317 -1.731026 -0.000145 12 1 0 1.859007 -0.322895 -0.885635 13 1 0 1.858875 -0.323132 0.885806 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4231231 8.4230948 4.5731292 ********************************************************************** 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) 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) 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 -- -14.66959 -10.43277 -10.43277 -10.43276 -1.20980 Alpha occ. eigenvalues -- -0.95553 -0.95553 -0.82257 -0.72785 -0.71425 Alpha occ. eigenvalues -- -0.71425 -0.62259 -0.62259 -0.61259 -0.61259 Alpha occ. eigenvalues -- -0.59901 -0.49407 Alpha virt. eigenvalues -- -0.11937 -0.07951 -0.05703 -0.05703 -0.04599 Alpha virt. eigenvalues -- -0.04599 -0.03555 -0.03554 -0.02727 0.01299 Alpha virt. eigenvalues -- 0.04121 0.04121 0.28261 0.28262 0.29280 Alpha virt. eigenvalues -- 0.29712 0.38756 0.38756 0.44086 0.44970 Alpha virt. eigenvalues -- 0.44970 0.57119 0.60179 0.60179 0.62812 Alpha virt. eigenvalues -- 0.62812 0.63176 0.66714 0.68991 0.72907 Alpha virt. eigenvalues -- 0.72908 0.74476 0.75922 0.75922 1.04699 Alpha virt. eigenvalues -- 1.04699 1.10331 1.10332 1.11308 1.33749 Alpha virt. eigenvalues -- 1.47686 1.55254 1.55255 1.62390 1.62391 Alpha virt. eigenvalues -- 1.70219 1.70220 1.72744 1.81074 1.81074 Alpha virt. eigenvalues -- 1.81811 1.82031 1.87925 1.88312 1.88313 Alpha virt. eigenvalues -- 1.89055 1.89056 2.09860 2.09861 2.12453 Alpha virt. eigenvalues -- 2.17457 2.20223 2.28328 2.28328 2.38299 Alpha virt. eigenvalues -- 2.38299 2.45262 2.49846 2.49846 2.58711 Alpha virt. eigenvalues -- 2.65039 2.65983 2.65983 2.78554 2.78555 Alpha virt. eigenvalues -- 2.94859 3.00245 3.00245 3.18730 3.19207 Alpha virt. eigenvalues -- 3.19344 3.19344 3.23571 3.23571 3.65717 Alpha virt. eigenvalues -- 4.20749 4.20749 4.29693 Beta occ. eigenvalues -- -14.65130 -10.43326 -10.43326 -10.43325 -1.17568 Beta occ. eigenvalues -- -0.95055 -0.95055 -0.80783 -0.70628 -0.70628 Beta occ. eigenvalues -- -0.68422 -0.61144 -0.61143 -0.60835 -0.60835 Beta occ. eigenvalues -- -0.59683 Beta virt. eigenvalues -- -0.34814 -0.11534 -0.06521 -0.05423 -0.05423 Beta virt. eigenvalues -- -0.04184 -0.04184 -0.03375 -0.03375 -0.02602 Beta virt. eigenvalues -- 0.02228 0.04733 0.04733 0.28357 0.28357 Beta virt. eigenvalues -- 0.30064 0.31442 0.39118 0.39118 0.44195 Beta virt. eigenvalues -- 0.45304 0.45305 0.60729 0.60730 0.61609 Beta virt. eigenvalues -- 0.63602 0.63602 0.64332 0.67966 0.69194 Beta virt. eigenvalues -- 0.73217 0.73217 0.74887 0.76446 0.76447 Beta virt. eigenvalues -- 1.06275 1.06275 1.10573 1.10573 1.13416 Beta virt. eigenvalues -- 1.34093 1.48667 1.55558 1.55558 1.65099 Beta virt. eigenvalues -- 1.65100 1.70784 1.70785 1.75582 1.81746 Beta virt. eigenvalues -- 1.81747 1.82515 1.82701 1.88197 1.89288 Beta virt. eigenvalues -- 1.89289 1.89371 1.89372 2.10270 2.10271 Beta virt. eigenvalues -- 2.12790 2.18083 2.23503 2.29657 2.29657 Beta virt. eigenvalues -- 2.38864 2.38865 2.45890 2.50532 2.50533 Beta virt. eigenvalues -- 2.59093 2.65952 2.66794 2.66795 2.79110 Beta virt. eigenvalues -- 2.79111 2.95413 3.00886 3.00886 3.19048 Beta virt. eigenvalues -- 3.19919 3.20099 3.20099 3.23672 3.23673 Beta virt. eigenvalues -- 3.68513 4.20728 4.20728 4.30169 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.710835 0.252696 -0.029706 -0.030167 -0.030168 0.252694 2 C 0.252696 4.894312 0.392472 0.379901 0.379898 -0.036348 3 H -0.029706 0.392472 0.478679 -0.020781 -0.020782 0.003338 4 H -0.030167 0.379901 -0.020781 0.478073 -0.023492 -0.001877 5 H -0.030168 0.379898 -0.020782 -0.023492 0.478074 -0.001878 6 C 0.252694 -0.036348 0.003338 -0.001877 -0.001878 4.894309 7 H -0.029706 -0.001185 0.000141 0.000758 0.000759 0.392472 8 H -0.030167 0.001655 -0.000160 0.000221 -0.000026 0.379896 9 H -0.030166 0.001656 -0.000160 -0.000026 0.000221 0.379903 10 C 0.252693 -0.036348 -0.001186 0.001656 0.001655 -0.036348 11 H -0.029707 0.003338 0.000141 -0.000160 -0.000160 -0.001186 12 H -0.030167 -0.001878 0.000759 0.000221 -0.000026 0.001656 13 H -0.030168 -0.001876 0.000757 -0.000026 0.000221 0.001655 7 8 9 10 11 12 1 N -0.029706 -0.030167 -0.030166 0.252693 -0.029707 -0.030167 2 C -0.001185 0.001655 0.001656 -0.036348 0.003338 -0.001878 3 H 0.000141 -0.000160 -0.000160 -0.001186 0.000141 0.000759 4 H 0.000758 0.000221 -0.000026 0.001656 -0.000160 0.000221 5 H 0.000759 -0.000026 0.000221 0.001655 -0.000160 -0.000026 6 C 0.392472 0.379896 0.379903 -0.036348 -0.001186 0.001656 7 H 0.478682 -0.020782 -0.020781 0.003338 0.000141 -0.000160 8 H -0.020782 0.478075 -0.023493 -0.001876 0.000758 0.000221 9 H -0.020781 -0.023493 0.478075 -0.001878 0.000758 -0.000026 10 C 0.003338 -0.001876 -0.001878 4.894311 0.392472 0.379902 11 H 0.000141 0.000758 0.000758 0.392472 0.478680 -0.020781 12 H -0.000160 0.000221 -0.000026 0.379902 -0.020781 0.478073 13 H -0.000160 -0.000026 0.000221 0.379898 -0.020782 -0.023492 13 1 N -0.030168 2 C -0.001876 3 H 0.000757 4 H -0.000026 5 H 0.000221 6 C 0.001655 7 H -0.000160 8 H -0.000026 9 H 0.000221 10 C 0.379898 11 H -0.020782 12 H -0.023492 13 H 0.478073 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 N 1.072271 -0.053018 -0.000137 -0.014334 -0.014337 -0.053017 2 C -0.053018 -0.029767 0.001444 0.016360 0.016363 0.003295 3 H -0.000137 0.001444 -0.000140 -0.000532 -0.000534 -0.000105 4 H -0.014334 0.016360 -0.000532 0.055290 -0.010364 0.000913 5 H -0.014337 0.016363 -0.000534 -0.010364 0.055300 0.000913 6 C -0.053017 0.003295 -0.000105 0.000913 0.000913 -0.029768 7 H -0.000137 0.000240 0.000003 -0.000050 -0.000048 0.001444 8 H -0.014340 0.000311 0.000000 0.000742 -0.000282 0.016366 9 H -0.014331 0.000310 0.000000 -0.000282 0.000742 0.016357 10 C -0.053018 0.003295 0.000240 0.000311 0.000311 0.003295 11 H -0.000137 -0.000105 0.000003 0.000000 0.000000 0.000240 12 H -0.014332 0.000913 -0.000049 0.000742 -0.000282 0.000310 13 H -0.014339 0.000913 -0.000049 -0.000282 0.000742 0.000311 7 8 9 10 11 12 1 N -0.000137 -0.014340 -0.014331 -0.053018 -0.000137 -0.014332 2 C 0.000240 0.000311 0.000310 0.003295 -0.000105 0.000913 3 H 0.000003 0.000000 0.000000 0.000240 0.000003 -0.000049 4 H -0.000050 0.000742 -0.000282 0.000311 0.000000 0.000742 5 H -0.000048 -0.000282 0.000742 0.000311 0.000000 -0.000282 6 C 0.001444 0.016366 0.016357 0.003295 0.000240 0.000310 7 H -0.000141 -0.000536 -0.000531 -0.000105 0.000003 0.000000 8 H -0.000536 0.055309 -0.010364 0.000913 -0.000048 0.000742 9 H -0.000531 -0.010364 0.055279 0.000913 -0.000050 -0.000282 10 C -0.000105 0.000913 0.000913 -0.029766 0.001444 0.016359 11 H 0.000003 -0.000048 -0.000050 0.001444 -0.000140 -0.000531 12 H 0.000000 0.000742 -0.000282 0.016359 -0.000531 0.055283 13 H 0.000000 -0.000282 0.000742 0.016365 -0.000535 -0.010364 13 1 N -0.014339 2 C 0.000913 3 H -0.000049 4 H -0.000282 5 H 0.000742 6 C 0.000311 7 H 0.000000 8 H -0.000282 9 H 0.000742 10 C 0.016365 11 H -0.000535 12 H -0.010364 13 H 0.055307 Mulliken charges and spin densities: 1 2 1 N -0.198797 0.826794 2 C -0.228294 -0.039445 3 H 0.196487 0.000143 4 H 0.215701 0.048514 5 H 0.215704 0.048524 6 C -0.228286 -0.039446 7 H 0.196484 0.000143 8 H 0.215706 0.048531 9 H 0.215696 0.048505 10 C -0.228289 -0.039445 11 H 0.196486 0.000143 12 H 0.215698 0.048509 13 H 0.215706 0.048529 Sum of Mulliken charges = 1.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N -0.198797 0.826794 2 C 0.399598 0.057736 6 C 0.399600 0.057734 10 C 0.399600 0.057736 Electronic spatial extent (au): = 317.5713 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= -16.8845 YY= -16.8844 ZZ= -23.0379 XY= 0.0001 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0511 YY= 2.0512 ZZ= -4.1023 XY= 0.0001 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6380 YYY= 2.6133 ZZZ= 0.0001 XYY= -1.6381 XXY= -2.6134 XXZ= -0.0002 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0001 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -157.7640 YYYY= -157.7632 ZZZZ= -38.7790 XXXY= 0.0003 XXXZ= -0.0009 YYYX= 0.0005 YYYZ= -0.0005 ZZZX= 0.0019 ZZZY= 0.0011 XXYY= -52.5878 XXZZ= -32.1142 YYZZ= -32.1142 XXYZ= -0.0003 YYXZ= -0.0003 ZZXY= 0.0000 N-N= 1.369998565788D+02 E-N=-6.689994947533D+02 KE= 1.724447216363D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.15907 51.39750 18.33991 17.14436 2 C(13) -0.02159 -24.27376 -8.66148 -8.09686 3 H(1) 0.00012 0.52590 0.18765 0.17542 4 H(1) 0.02665 119.10890 42.50102 39.73045 5 H(1) 0.02665 119.13116 42.50896 39.73788 6 C(13) -0.02159 -24.27375 -8.66148 -8.09685 7 H(1) 0.00012 0.52577 0.18761 0.17538 8 H(1) 0.02666 119.15033 42.51580 39.74427 9 H(1) 0.02664 119.08648 42.49302 39.72297 10 C(13) -0.02159 -24.27354 -8.66140 -8.09678 11 H(1) 0.00012 0.52591 0.18766 0.17542 12 H(1) 0.02664 119.09553 42.49625 39.72599 13 H(1) 0.02666 119.14604 42.51427 39.74284 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.968983 -0.968983 1.937967 2 Atom -0.034962 0.005660 0.029302 3 Atom -0.002810 0.011276 -0.008466 4 Atom -0.004336 0.008412 -0.004077 5 Atom -0.004340 0.008412 -0.004072 6 Atom -0.006675 -0.022626 0.029301 7 Atom 0.017112 -0.008646 -0.008466 8 Atom -0.002358 0.006428 -0.004070 9 Atom -0.002360 0.006439 -0.004079 10 Atom -0.002317 -0.026986 0.029303 11 Atom -0.001604 0.010070 -0.008466 12 Atom 0.012811 -0.008733 -0.004078 13 Atom 0.012806 -0.008735 -0.004071 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000028 0.000013 2 Atom -0.002516 0.000003 0.000001 3 Atom 0.010805 0.000000 -0.000001 4 Atom -0.008758 0.008822 -0.010384 5 Atom -0.008756 -0.008822 0.010385 6 Atom 0.018848 0.000000 -0.000001 7 Atom 0.000697 -0.000002 -0.000001 8 Atom 0.009901 0.004584 0.012833 9 Atom 0.009898 -0.004581 -0.012831 10 Atom -0.016331 0.000001 0.000002 11 Atom -0.011502 -0.000001 0.000000 12 Atom -0.001140 -0.013403 -0.002448 13 Atom -0.001145 0.013406 0.002448 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.9690 -37.372 -13.335 -12.466 -0.6154 0.7882 0.0000 1 N(14) Bbb -0.9690 -37.372 -13.335 -12.466 0.7882 0.6154 0.0000 Bcc 1.9380 74.743 26.670 24.932 0.0000 0.0000 1.0000 Baa -0.0351 -4.712 -1.681 -1.572 0.9981 0.0616 -0.0001 2 C(13) Bbb 0.0058 0.780 0.278 0.260 -0.0616 0.9981 0.0000 Bcc 0.0293 3.932 1.403 1.312 0.0000 0.0000 1.0000 Baa -0.0087 -4.623 -1.650 -1.542 0.8792 -0.4764 -0.0011 3 H(1) Bbb -0.0085 -4.517 -1.612 -1.507 0.0010 -0.0005 1.0000 Bcc 0.0171 9.140 3.261 3.049 0.4764 0.8792 0.0000 Baa -0.0131 -7.004 -2.499 -2.336 -0.6575 0.0931 0.7477 4 H(1) Bbb -0.0071 -3.778 -1.348 -1.260 0.6093 0.6494 0.4550 Bcc 0.0202 10.783 3.848 3.597 -0.4432 0.7548 -0.4837 Baa -0.0131 -7.004 -2.499 -2.336 0.6577 -0.0930 0.7475 5 H(1) Bbb -0.0071 -3.778 -1.348 -1.260 0.6092 0.6494 -0.4552 Bcc 0.0202 10.783 3.848 3.597 -0.4431 0.7547 0.4838 Baa -0.0351 -4.712 -1.681 -1.572 -0.5524 0.8336 0.0000 6 C(13) Bbb 0.0058 0.780 0.278 0.260 0.8336 0.5524 0.0000 Bcc 0.0293 3.932 1.403 1.312 0.0000 0.0000 1.0000 Baa -0.0087 -4.623 -1.650 -1.542 -0.0270 0.9996 0.0044 7 H(1) Bbb -0.0085 -4.517 -1.612 -1.507 0.0002 -0.0044 1.0000 Bcc 0.0171 9.140 3.262 3.049 0.9996 0.0270 -0.0001 Baa -0.0131 -7.004 -2.499 -2.336 0.2484 -0.6162 0.7474 8 H(1) Bbb -0.0071 -3.778 -1.348 -1.260 0.8669 -0.2028 -0.4553 Bcc 0.0202 10.783 3.848 3.597 0.4321 0.7610 0.4838 Baa -0.0131 -7.004 -2.499 -2.336 -0.2480 0.6159 0.7478 9 H(1) Bbb -0.0071 -3.778 -1.348 -1.260 0.8671 -0.2031 0.4549 Bcc 0.0202 10.782 3.847 3.597 0.4320 0.7612 -0.4836 Baa -0.0351 -4.712 -1.682 -1.572 0.4457 0.8952 0.0000 10 C(13) Bbb 0.0058 0.780 0.278 0.260 0.8952 -0.4457 0.0000 Bcc 0.0293 3.932 1.403 1.312 0.0000 0.0000 1.0000 Baa -0.0087 -4.623 -1.650 -1.542 0.8522 0.5232 0.0034 11 H(1) Bbb -0.0085 -4.517 -1.612 -1.507 -0.0029 -0.0018 1.0000 Bcc 0.0171 9.141 3.262 3.049 -0.5232 0.8522 0.0000 Baa -0.0131 -7.004 -2.499 -2.336 0.4094 0.5228 0.7477 12 H(1) Bbb -0.0071 -3.778 -1.348 -1.260 -0.2577 0.8524 -0.4549 Bcc 0.0202 10.782 3.847 3.597 0.8752 0.0064 -0.4837 Baa -0.0131 -7.005 -2.499 -2.336 -0.4094 -0.5232 0.7474 13 H(1) Bbb -0.0071 -3.778 -1.348 -1.260 -0.2578 0.8522 0.4553 Bcc 0.0202 10.783 3.848 3.597 0.8751 0.0063 0.4838 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-290|FOpt|UB3LYP|6-31G(d,p)|C3H9N1(1+,2)|JLS 12|12-Dec-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integ ral=grid=ultrafine scf=conver=9||[N(CH3)4]+ OPT||1,2|N,-0.1819003741,0 .0458683005,-0.0004933057|C,-0.1822245158,0.7670349136,-1.2584337723|H ,-0.1844895775,0.0724998059,-2.0971622263|H,-1.0668611271,1.4163548351 ,-1.2978387636|H,0.7045813611,1.413252874,-1.3000647905|C,-0.179172797 5,0.7747046166,1.2530221509|H,-0.177395168,1.8483298789,1.0708764823|H ,-1.0647940091,0.4875651559,1.8352467052|H,0.7066342663,0.4842792055,1 .8333189937|C,-0.184294165,-1.40412121,0.0039405502|H,-0.183831305,-1. 7831869314,1.0248034463|H,-1.0711718268,-1.7616381062,-0.5358519749|H, 0.7002662184,-1.7645566285,-0.5377199152||Version=EM64W-G09RevD.01|Sta te=2-A|HF=-174.2107837|S2=0.754348|S2-1=0.|S2A=0.750016|RMSD=3.966e-01 0|RMSF=1.572e-006|Dipole=0.0000039,-0.0000003,-0.0000002|Quadrupole=-3 .0499247,1.5249093,1.5250154,0.00749,0.0054363,0.0000145|PG=C01 [X(C3H 9N1)]||@ The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 0 hours 18 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 12 16:36:15 2014.