Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12928. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ds5517\YEAR 2\2ndyrlab\dori_Nionic_opt.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- N ionic liquids --------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -2.27118 1.60217 0. H -2.62786 1.09608 0.87267 H -2.62784 2.61098 0.00196 H -2.62786 1.09947 -0.87463 C -0.21784 2.32811 1.2574 H -0.57482 1.82393 2.13106 H 0.85216 2.32777 1.25759 H -0.57419 3.33703 1.25722 C -0.21787 0.15022 0. H -0.57475 -0.35425 -0.87352 H 0.85213 0.15021 -0.00026 H -0.57433 -0.35411 0.87378 N -0.73118 1.60215 0. C -0.24117 2.29511 -1.20025 H -0.59799 3.30386 -1.20035 H 0.82883 2.29526 -1.20015 H -0.59769 1.7906 -2.0739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,13) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,13) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,13) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.47 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,13) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,13) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,13) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,13) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,13) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,13) 109.4712 estimate D2E/DX2 ! ! A19 A(1,13,5) 109.4712 estimate D2E/DX2 ! ! A20 A(1,13,9) 109.4712 estimate D2E/DX2 ! ! A21 A(1,13,14) 109.4712 estimate D2E/DX2 ! ! A22 A(5,13,9) 109.4712 estimate D2E/DX2 ! ! A23 A(5,13,14) 109.4713 estimate D2E/DX2 ! ! A24 A(9,13,14) 109.4712 estimate D2E/DX2 ! ! A25 A(13,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(13,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(13,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4713 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,13,5) -60.1111 estimate D2E/DX2 ! ! D2 D(2,1,13,9) 59.8889 estimate D2E/DX2 ! ! D3 D(2,1,13,14) 179.8889 estimate D2E/DX2 ! ! D4 D(3,1,13,5) 59.8889 estimate D2E/DX2 ! ! D5 D(3,1,13,9) 179.8889 estimate D2E/DX2 ! ! D6 D(3,1,13,14) -60.1111 estimate D2E/DX2 ! ! D7 D(4,1,13,5) 179.8889 estimate D2E/DX2 ! ! D8 D(4,1,13,9) -60.1111 estimate D2E/DX2 ! ! D9 D(4,1,13,14) 59.8889 estimate D2E/DX2 ! ! D10 D(6,5,13,1) 59.9786 estimate D2E/DX2 ! ! D11 D(6,5,13,9) -60.0214 estimate D2E/DX2 ! ! D12 D(6,5,13,14) 179.9786 estimate D2E/DX2 ! ! D13 D(7,5,13,1) 179.9786 estimate D2E/DX2 ! ! D14 D(7,5,13,9) 59.9786 estimate D2E/DX2 ! ! D15 D(7,5,13,14) -60.0214 estimate D2E/DX2 ! ! D16 D(8,5,13,1) -60.0214 estimate D2E/DX2 ! ! D17 D(8,5,13,9) 179.9786 estimate D2E/DX2 ! ! D18 D(8,5,13,14) 59.9786 estimate D2E/DX2 ! ! D19 D(10,9,13,1) 59.9855 estimate D2E/DX2 ! ! D20 D(10,9,13,5) 179.9854 estimate D2E/DX2 ! ! D21 D(10,9,13,14) -60.0145 estimate D2E/DX2 ! ! D22 D(11,9,13,1) 179.9855 estimate D2E/DX2 ! ! D23 D(11,9,13,5) -60.0145 estimate D2E/DX2 ! ! D24 D(11,9,13,14) 59.9855 estimate D2E/DX2 ! ! D25 D(12,9,13,1) -60.0145 estimate D2E/DX2 ! ! D26 D(12,9,13,5) 59.9855 estimate D2E/DX2 ! ! D27 D(12,9,13,14) 179.9855 estimate D2E/DX2 ! ! D28 D(1,13,14,15) 59.9891 estimate D2E/DX2 ! ! D29 D(1,13,14,16) 179.9891 estimate D2E/DX2 ! ! D30 D(1,13,14,17) -60.0109 estimate D2E/DX2 ! ! D31 D(5,13,14,15) -60.0109 estimate D2E/DX2 ! ! D32 D(5,13,14,16) 59.9891 estimate D2E/DX2 ! ! D33 D(5,13,14,17) 179.9891 estimate D2E/DX2 ! ! D34 D(9,13,14,15) 179.9891 estimate D2E/DX2 ! ! D35 D(9,13,14,16) -60.0109 estimate D2E/DX2 ! ! D36 D(9,13,14,17) 59.9891 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.271183 1.602169 0.000000 2 1 0 -2.627855 1.096078 0.872672 3 1 0 -2.627837 2.610978 0.001956 4 1 0 -2.627856 1.099466 -0.874628 5 6 0 -0.217841 2.328107 1.257405 6 1 0 -0.574821 1.823925 2.131056 7 1 0 0.852159 2.327767 1.257593 8 1 0 -0.574187 3.337026 1.257217 9 6 0 -0.217867 0.150218 0.000000 10 1 0 -0.574749 -0.354254 -0.873523 11 1 0 0.852133 0.150206 -0.000256 12 1 0 -0.574331 -0.354106 0.873779 13 7 0 -0.731183 1.602151 0.000000 14 6 0 -0.241174 2.295109 -1.200250 15 1 0 -0.597986 3.303863 -1.200346 16 1 0 0.828826 2.295262 -1.200154 17 1 0 -0.597690 1.790599 -2.073901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 2.733878 2.732078 3.444313 0.000000 6 H 2.732804 2.515600 3.060619 3.711324 1.070000 7 H 3.444314 3.711567 3.710418 4.262112 1.070000 8 H 2.733151 3.063866 2.514021 3.710659 1.070000 9 C 2.514810 2.732078 3.444313 2.733878 2.514809 10 H 2.732860 3.060703 3.711365 2.515661 3.444314 11 H 3.444314 3.710390 4.262111 3.711596 2.733095 12 H 2.733096 2.513961 3.710618 3.063783 2.732860 13 N 1.540000 2.148263 2.148263 2.148263 1.540000 14 C 2.457987 3.380965 2.690953 2.689208 2.457987 15 H 2.671363 3.645832 2.458845 3.014271 2.671545 16 H 3.395703 4.205151 3.673317 3.672130 2.671364 17 H 2.671545 3.645027 3.017234 2.457131 3.395704 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.733150 2.732804 3.444314 0.000000 10 H 3.711059 3.710925 4.262112 1.070000 0.000000 11 H 3.062683 2.514748 3.710990 1.070000 1.747303 12 H 2.514869 3.061802 3.710994 1.070000 1.747303 13 N 2.148263 2.148263 2.148263 1.540000 2.148263 14 C 3.380966 2.690249 2.689913 2.457987 2.690194 15 H 3.645407 3.016148 2.457902 3.395703 3.672761 16 H 3.645455 2.458073 3.015359 2.671544 3.016064 17 H 4.205152 3.672801 3.672647 2.671363 2.458013 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 N 2.148263 2.148263 0.000000 14 C 2.689966 3.380966 1.470000 0.000000 15 H 3.672685 4.205151 2.086720 1.070000 0.000000 16 H 2.457959 3.645435 2.086720 1.070000 1.747303 17 H 3.015441 3.645426 2.086720 1.070000 1.747303 16 17 16 H 0.000000 17 H 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 C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.279996 0.188673 -0.826309 2 1 0 1.048067 0.759766 -1.700930 3 1 0 2.012093 0.708730 -0.244524 4 1 0 1.666971 -0.765938 -1.115908 5 6 0 -0.552231 1.365999 0.431115 6 1 0 -0.783422 1.938883 -0.442529 7 1 0 -1.439584 1.229471 1.013236 8 1 0 0.180417 1.884195 1.013866 9 6 0 -1.051499 -0.753877 -0.826312 10 1 0 -0.665507 -1.708325 -1.117755 11 1 0 -1.938553 -0.890640 -0.243791 12 1 0 -1.283227 -0.181014 -1.699828 13 7 0 0.003171 -0.007842 0.011963 14 6 0 0.321268 -0.794696 1.212202 15 1 0 1.054198 -0.276437 1.794544 16 1 0 -0.565838 -0.931074 1.794733 17 1 0 0.706986 -1.749320 0.920973 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6040225 4.6040216 4.4684119 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.6270735030 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.11D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.175598850 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64918 -10.41048 -10.41048 -10.41046 -10.40416 Alpha occ. eigenvalues -- -1.18885 -0.92937 -0.92545 -0.92544 -0.81427 Alpha occ. eigenvalues -- -0.70108 -0.70108 -0.69721 -0.62472 -0.62471 Alpha occ. eigenvalues -- -0.58664 -0.58541 -0.58496 -0.58496 -0.57558 Alpha occ. eigenvalues -- -0.57558 Alpha virt. eigenvalues -- -0.13171 -0.07584 -0.06933 -0.06933 -0.05084 Alpha virt. eigenvalues -- -0.02769 -0.02769 -0.01840 -0.00568 -0.00561 Alpha virt. eigenvalues -- -0.00299 -0.00292 0.00734 0.04262 0.04556 Alpha virt. eigenvalues -- 0.04558 0.28434 0.28436 0.28631 0.29327 Alpha virt. eigenvalues -- 0.29330 0.36747 0.45449 0.45449 0.45539 Alpha virt. eigenvalues -- 0.55095 0.55257 0.55259 0.62921 0.62992 Alpha virt. eigenvalues -- 0.62994 0.67787 0.68134 0.68134 0.69449 Alpha virt. eigenvalues -- 0.73459 0.73864 0.74511 0.74512 0.74984 Alpha virt. eigenvalues -- 0.74985 0.79398 0.79398 0.79694 1.04041 Alpha virt. eigenvalues -- 1.04041 1.25811 1.25813 1.28191 1.28517 Alpha virt. eigenvalues -- 1.29742 1.29746 1.56411 1.59050 1.59052 Alpha virt. eigenvalues -- 1.61988 1.63066 1.63069 1.67834 1.67840 Alpha virt. eigenvalues -- 1.71890 1.83843 1.83914 1.83914 1.84721 Alpha virt. eigenvalues -- 1.88973 1.89897 1.89897 1.90750 1.94696 Alpha virt. eigenvalues -- 1.94697 1.94948 1.94948 1.95185 2.11782 Alpha virt. eigenvalues -- 2.11783 2.12346 2.21986 2.22770 2.22770 Alpha virt. eigenvalues -- 2.41629 2.41630 2.44856 2.45045 2.45045 Alpha virt. eigenvalues -- 2.50572 2.51351 2.51352 2.52542 2.70520 Alpha virt. eigenvalues -- 2.70676 2.70677 2.73750 2.73754 2.78379 Alpha virt. eigenvalues -- 2.78698 2.78701 3.01475 3.08735 3.08735 Alpha virt. eigenvalues -- 3.08936 3.24814 3.24815 3.24976 3.26941 Alpha virt. eigenvalues -- 3.27103 3.27104 3.36426 3.36427 3.94682 Alpha virt. eigenvalues -- 4.29798 4.33296 4.33297 4.33934 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.911254 0.391962 0.392532 0.392531 -0.041193 -0.002379 2 H 0.391962 0.495834 -0.024048 -0.024041 -0.002386 0.002563 3 H 0.392532 -0.024048 0.494903 -0.024258 -0.002455 -0.000320 4 H 0.392531 -0.024041 -0.024258 0.494891 0.003387 0.000006 5 C -0.041193 -0.002386 -0.002455 0.003387 4.911157 0.391958 6 H -0.002379 0.002563 -0.000320 0.000006 0.391958 0.495891 7 H 0.003387 0.000005 0.000004 -0.000165 0.392538 -0.024052 8 H -0.002461 -0.000317 0.002681 0.000003 0.392538 -0.024053 9 C -0.041207 -0.002387 0.003387 -0.002453 -0.041196 -0.002387 10 H -0.002447 -0.000320 0.000003 0.002673 0.003387 0.000006 11 H 0.003387 0.000006 -0.000165 0.000003 -0.002458 -0.000318 12 H -0.002394 0.002573 0.000006 -0.000317 -0.002385 0.002567 13 N 0.243186 -0.026444 -0.026914 -0.026910 0.243144 -0.026451 14 C -0.046075 0.003735 -0.002508 -0.002511 -0.046074 0.003736 15 H -0.003388 0.000031 0.003141 -0.000421 -0.003397 0.000031 16 H 0.004214 -0.000201 -0.000006 -0.000005 -0.003394 0.000031 17 H -0.003406 0.000031 -0.000416 0.003153 0.004213 -0.000201 7 8 9 10 11 12 1 C 0.003387 -0.002461 -0.041207 -0.002447 0.003387 -0.002394 2 H 0.000005 -0.000317 -0.002387 -0.000320 0.000006 0.002573 3 H 0.000004 0.002681 0.003387 0.000003 -0.000165 0.000006 4 H -0.000165 0.000003 -0.002453 0.002673 0.000003 -0.000317 5 C 0.392538 0.392538 -0.041196 0.003387 -0.002458 -0.002385 6 H -0.024052 -0.024053 -0.002387 0.000006 -0.000318 0.002567 7 H 0.494913 -0.024254 -0.002453 0.000003 0.002678 -0.000319 8 H -0.024254 0.494914 0.003387 -0.000165 0.000003 0.000006 9 C -0.002453 0.003387 4.911194 0.392531 0.392531 0.391959 10 H 0.000003 -0.000165 0.392531 0.494910 -0.024258 -0.024048 11 H 0.002678 0.000003 0.392531 -0.024258 0.494903 -0.024045 12 H -0.000319 0.000006 0.391959 -0.024048 -0.024045 0.495845 13 N -0.026909 -0.026908 0.243216 -0.026910 -0.026909 -0.026442 14 C -0.002512 -0.002509 -0.046066 -0.002513 -0.002508 0.003735 15 H -0.000418 0.003147 0.004213 -0.000006 -0.000006 -0.000201 16 H 0.003146 -0.000419 -0.003398 -0.000418 0.003147 0.000031 17 H -0.000006 -0.000005 -0.003395 0.003147 -0.000419 0.000031 13 14 15 16 17 1 C 0.243186 -0.046075 -0.003388 0.004214 -0.003406 2 H -0.026444 0.003735 0.000031 -0.000201 0.000031 3 H -0.026914 -0.002508 0.003141 -0.000006 -0.000416 4 H -0.026910 -0.002511 -0.000421 -0.000005 0.003153 5 C 0.243144 -0.046074 -0.003397 -0.003394 0.004213 6 H -0.026451 0.003736 0.000031 0.000031 -0.000201 7 H -0.026909 -0.002512 -0.000418 0.003146 -0.000006 8 H -0.026908 -0.002509 0.003147 -0.000419 -0.000005 9 C 0.243216 -0.046066 0.004213 -0.003398 -0.003395 10 H -0.026910 -0.002513 -0.000006 -0.000418 0.003147 11 H -0.026909 -0.002508 -0.000006 0.003147 -0.000419 12 H -0.026442 0.003735 -0.000201 0.000031 0.000031 13 N 6.768867 0.243873 -0.030608 -0.030606 -0.030592 14 C 0.243873 4.904842 0.395014 0.395008 0.395016 15 H -0.030608 0.395014 0.502001 -0.024080 -0.024068 16 H -0.030606 0.395008 -0.024080 0.502020 -0.024070 17 H -0.030592 0.395016 -0.024068 -0.024070 0.501991 Mulliken charges: 1 1 C -0.197504 2 H 0.183403 3 H 0.184433 4 H 0.184433 5 C -0.197385 6 H 0.183372 7 H 0.184412 8 H 0.184412 9 C -0.197475 10 H 0.184424 11 H 0.184427 12 H 0.183399 13 N -0.409683 14 C -0.191684 15 H 0.179014 16 H 0.179003 17 H 0.178998 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354766 5 C 0.354812 9 C 0.354775 13 N -0.409683 14 C 0.345331 Electronic spatial extent (au): = 450.6942 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0273 Y= 0.0676 Z= -0.1034 Tot= 0.1266 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3649 YY= -25.5275 ZZ= -25.7848 XY= 0.0784 XZ= -0.1197 YZ= 0.2961 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1941 YY= 0.0316 ZZ= -0.2257 XY= 0.0784 XZ= -0.1197 YZ= 0.2961 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5597 YYY= 1.3099 ZZZ= -0.0910 XYY= -1.0434 XXY= -0.1116 XXZ= -1.4592 XZZ= 0.2052 YZZ= -0.5093 YYZ= 0.4974 XYZ= -0.9436 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -176.4971 YYYY= -173.8149 ZZZZ= -174.9512 XXXY= 3.6429 XXXZ= -2.5643 YYYX= -4.9398 YYYZ= 1.6111 ZZZX= 2.3803 ZZZY= -5.8851 XXYY= -58.5728 XXZZ= -55.0177 YYZZ= -56.1773 XXYZ= 1.4954 YYXZ= 1.3075 ZZXY= 0.5602 N-N= 2.126270735030D+02 E-N=-9.109032495212D+02 KE= 2.122538490487D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021233629 -0.001348068 0.002259779 2 1 -0.002058112 -0.007248954 0.012537801 3 1 -0.001583843 0.014770963 0.000012840 4 1 -0.001620509 -0.007338830 -0.012822952 5 6 -0.008286740 -0.011734369 -0.015721771 6 1 -0.006165535 -0.008664700 0.009969965 7 1 0.014469279 -0.001689811 -0.003023782 8 1 -0.006411944 0.013055273 -0.003006001 9 6 -0.008275196 0.019521194 0.002254781 10 1 -0.006422500 -0.003948354 -0.012786746 11 1 0.014449809 0.003425760 -0.000013037 12 1 -0.006124621 -0.004349083 0.012545767 13 7 -0.009526473 -0.013436159 0.023373703 14 6 0.001480689 0.002030554 -0.003585897 15 1 -0.005003559 0.014034993 0.000053030 16 1 0.014878601 -0.000024261 0.000087032 17 1 -0.005032976 -0.007056149 -0.012134513 ------------------------------------------------------------------- Cartesian Forces: Max 0.023373703 RMS 0.009734959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019064520 RMS 0.006868699 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00766 0.04734 Eigenvalues --- 0.04897 0.04897 0.05715 0.05715 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.06065 0.06065 Eigenvalues --- 0.14443 0.14443 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.28519 0.28519 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.14621080D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03652588 RMS(Int)= 0.00031897 Iteration 2 RMS(Cart)= 0.00040086 RMS(Int)= 0.00010193 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01434 0.00000 0.03736 0.03736 2.05936 R2 2.02201 0.01446 0.00000 0.03767 0.03767 2.05968 R3 2.02201 0.01447 0.00000 0.03771 0.03771 2.05972 R4 2.91018 -0.01597 0.00000 -0.05384 -0.05384 2.85634 R5 2.02201 0.01429 0.00000 0.03723 0.03723 2.05923 R6 2.02201 0.01447 0.00000 0.03770 0.03770 2.05970 R7 2.02201 0.01444 0.00000 0.03764 0.03764 2.05964 R8 2.91018 -0.01601 0.00000 -0.05397 -0.05397 2.85621 R9 2.02201 0.01445 0.00000 0.03764 0.03764 2.05965 R10 2.02201 0.01445 0.00000 0.03765 0.03765 2.05966 R11 2.02201 0.01433 0.00000 0.03735 0.03735 2.05936 R12 2.91018 -0.01594 0.00000 -0.05372 -0.05372 2.85646 R13 2.77790 0.01906 0.00000 0.05168 0.05168 2.82958 R14 2.02201 0.01490 0.00000 0.03883 0.03883 2.06084 R15 2.02201 0.01488 0.00000 0.03878 0.03878 2.06079 R16 2.02201 0.01491 0.00000 0.03884 0.03884 2.06085 A1 1.91063 0.00319 0.00000 0.01901 0.01883 1.92947 A2 1.91063 0.00319 0.00000 0.01917 0.01901 1.92964 A3 1.91063 -0.00264 0.00000 -0.01490 -0.01506 1.89557 A4 1.91063 0.00345 0.00000 0.01910 0.01883 1.92946 A5 1.91063 -0.00362 0.00000 -0.02142 -0.02163 1.88900 A6 1.91063 -0.00356 0.00000 -0.02096 -0.02117 1.88946 A7 1.91063 0.00325 0.00000 0.01953 0.01936 1.92999 A8 1.91063 0.00322 0.00000 0.01922 0.01905 1.92968 A9 1.91063 -0.00270 0.00000 -0.01521 -0.01538 1.89525 A10 1.91063 0.00348 0.00000 0.01927 0.01899 1.92962 A11 1.91063 -0.00363 0.00000 -0.02141 -0.02162 1.88901 A12 1.91063 -0.00362 0.00000 -0.02140 -0.02162 1.88901 A13 1.91063 0.00347 0.00000 0.01926 0.01899 1.92962 A14 1.91063 0.00319 0.00000 0.01912 0.01895 1.92958 A15 1.91063 -0.00361 0.00000 -0.02127 -0.02149 1.88914 A16 1.91063 0.00319 0.00000 0.01904 0.01887 1.92950 A17 1.91063 -0.00360 0.00000 -0.02123 -0.02144 1.88919 A18 1.91063 -0.00264 0.00000 -0.01492 -0.01508 1.89555 A19 1.91063 -0.00050 0.00000 -0.00858 -0.00870 1.90193 A20 1.91063 -0.00050 0.00000 -0.00848 -0.00861 1.90202 A21 1.91063 0.00050 0.00000 0.00855 0.00859 1.91923 A22 1.91063 -0.00050 0.00000 -0.00855 -0.00867 1.90196 A23 1.91063 0.00049 0.00000 0.00842 0.00846 1.91910 A24 1.91063 0.00051 0.00000 0.00865 0.00869 1.91933 A25 1.91063 -0.00007 0.00000 -0.00047 -0.00047 1.91017 A26 1.91063 -0.00010 0.00000 -0.00058 -0.00058 1.91005 A27 1.91063 -0.00005 0.00000 -0.00027 -0.00027 1.91036 A28 1.91063 0.00007 0.00000 0.00034 0.00034 1.91098 A29 1.91063 0.00006 0.00000 0.00030 0.00030 1.91093 A30 1.91063 0.00010 0.00000 0.00067 0.00067 1.91131 D1 -1.04914 0.00062 0.00000 0.01056 0.01053 -1.03861 D2 1.04526 -0.00061 0.00000 -0.01037 -0.01034 1.03491 D3 3.13965 0.00002 0.00000 0.00027 0.00026 3.13992 D4 1.04526 0.00069 0.00000 0.01159 0.01154 1.05680 D5 3.13965 -0.00054 0.00000 -0.00933 -0.00934 3.13032 D6 -1.04914 0.00009 0.00000 0.00130 0.00127 -1.04786 D7 3.13965 0.00052 0.00000 0.00904 0.00904 -3.13449 D8 -1.04914 -0.00071 0.00000 -0.01188 -0.01183 -1.06097 D9 1.04526 -0.00009 0.00000 -0.00125 -0.00122 1.04404 D10 1.04682 -0.00062 0.00000 -0.01064 -0.01062 1.03620 D11 -1.04757 0.00061 0.00000 0.01024 0.01021 -1.03736 D12 3.14122 -0.00001 0.00000 -0.00028 -0.00027 3.14095 D13 3.14122 -0.00052 0.00000 -0.00915 -0.00916 3.13206 D14 1.04682 0.00071 0.00000 0.01173 0.01167 1.05850 D15 -1.04757 0.00009 0.00000 0.00122 0.00119 -1.04638 D16 -1.04757 -0.00070 0.00000 -0.01176 -0.01171 -1.05928 D17 3.14122 0.00053 0.00000 0.00912 0.00912 -3.13284 D18 1.04682 -0.00009 0.00000 -0.00139 -0.00136 1.04546 D19 1.04694 0.00070 0.00000 0.01177 0.01171 1.05866 D20 3.14134 -0.00053 0.00000 -0.00917 -0.00918 3.13216 D21 -1.04745 0.00008 0.00000 0.00120 0.00117 -1.04628 D22 3.14134 0.00053 0.00000 0.00933 0.00934 -3.13251 D23 -1.04745 -0.00069 0.00000 -0.01160 -0.01155 -1.05900 D24 1.04694 -0.00009 0.00000 -0.00124 -0.00121 1.04574 D25 -1.04745 0.00062 0.00000 0.01051 0.01049 -1.03696 D26 1.04694 -0.00061 0.00000 -0.01043 -0.01040 1.03654 D27 3.14134 -0.00001 0.00000 -0.00006 -0.00006 3.14128 D28 1.04701 0.00000 0.00000 0.00012 0.00012 1.04713 D29 3.14140 -0.00001 0.00000 -0.00010 -0.00010 3.14130 D30 -1.04739 0.00001 0.00000 0.00021 0.00020 -1.04718 D31 -1.04739 0.00001 0.00000 0.00024 0.00024 -1.04715 D32 1.04701 -0.00001 0.00000 0.00002 0.00002 1.04703 D33 3.14140 0.00001 0.00000 0.00032 0.00032 -3.14146 D34 3.14140 0.00001 0.00000 0.00026 0.00026 -3.14152 D35 -1.04739 -0.00001 0.00000 0.00004 0.00004 -1.04735 D36 1.04701 0.00002 0.00000 0.00035 0.00035 1.04735 Item Value Threshold Converged? Maximum Force 0.019065 0.000450 NO RMS Force 0.006869 0.000300 NO Maximum Displacement 0.098141 0.001800 NO RMS Displacement 0.036752 0.001200 NO Predicted change in Energy=-5.945974D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.245044 1.592190 0.017204 2 1 0 -2.583891 1.072735 0.913275 3 1 0 -2.590443 2.625942 0.020559 4 1 0 -2.591014 1.076108 -0.878324 5 6 0 -0.235919 2.302549 1.247419 6 1 0 -0.611838 1.771991 2.121855 7 1 0 0.853864 2.291697 1.231876 8 1 0 -0.608757 3.326586 1.231417 9 6 0 -0.235821 0.171426 0.017256 10 1 0 -0.609133 -0.327177 -0.877147 11 1 0 0.853940 0.190155 0.018384 12 1 0 -0.610926 -0.320546 0.914389 13 7 0 -0.733590 1.598644 0.005929 14 6 0 -0.234476 2.304613 -1.216590 15 1 0 -0.598262 3.332695 -1.216073 16 1 0 0.856046 2.304525 -1.215913 17 1 0 -0.598177 1.790431 -2.106897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089768 0.000000 3 H 1.089933 1.791490 0.000000 4 H 1.089956 1.791616 1.791640 0.000000 5 C 2.460614 2.671529 2.674612 3.401383 0.000000 6 H 2.670065 2.416323 3.009909 3.660938 1.089699 7 H 3.401171 3.661357 3.666368 4.218742 1.089948 8 H 2.675794 3.013671 2.425728 3.666742 1.089916 9 C 2.460801 2.669951 3.401308 2.677208 2.460688 10 H 2.675824 3.010819 3.667748 2.428386 3.401254 11 H 3.401383 3.660391 4.218629 3.668338 2.675916 12 H 2.670925 2.415332 3.660493 3.014168 2.670611 13 N 1.511510 2.126845 2.122135 2.122491 1.511442 14 C 2.464179 3.401999 2.680367 2.678977 2.464010 15 H 2.694851 3.685684 2.448988 3.029409 2.694678 16 H 3.412442 4.228938 3.675658 3.674942 2.694513 17 H 2.695046 3.685049 3.032041 2.447662 3.412467 6 7 8 9 10 6 H 0.000000 7 H 1.791770 0.000000 8 H 1.791551 1.791719 0.000000 9 C 2.670681 2.675493 3.401220 0.000000 10 H 3.660673 3.666993 4.218533 1.089919 0.000000 11 H 3.012524 2.426734 3.667169 1.089923 1.791701 12 H 2.415924 3.011680 3.660886 1.089765 1.791549 13 N 2.126504 2.122093 2.122071 1.511573 2.122287 14 C 3.401662 2.679484 2.679039 2.464317 2.679908 15 H 3.684800 3.030645 2.447520 3.412636 3.675548 16 H 3.684966 2.447824 3.029799 2.694993 3.031067 17 H 4.228815 3.675200 3.674809 2.695274 2.448810 11 12 13 14 15 11 H 0.000000 12 H 1.791500 0.000000 13 N 2.122322 2.126885 0.000000 14 C 2.679691 3.402094 1.497350 0.000000 15 H 3.675369 4.229090 2.125685 1.090548 0.000000 16 H 2.448276 3.685267 2.125584 1.090522 1.781053 17 H 3.030899 3.685723 2.125830 1.090554 1.781052 16 17 16 H 0.000000 17 H 1.781266 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.508827 1.163013 -0.814486 2 1 0 -1.598178 1.147559 -0.788586 3 1 0 -0.128668 2.084377 -0.373439 4 1 0 -0.148628 1.051321 -1.837123 5 6 0 -0.489349 0.133509 1.420321 6 1 0 -1.578954 0.138381 1.406821 7 1 0 -0.117079 -0.715357 1.993756 8 1 0 -0.107392 1.068776 1.829345 9 6 0 -0.521243 -1.287352 -0.588440 10 1 0 -0.162681 -1.366810 -1.614619 11 1 0 -0.148211 -2.116504 0.012630 12 1 0 -1.610341 -1.257360 -0.564881 13 7 0 0.009532 -0.000092 -0.000146 14 6 0 1.506758 -0.009153 -0.017230 15 1 0 1.880324 0.922647 0.408787 16 1 0 1.871336 -0.850834 0.572597 17 1 0 1.857710 -0.105656 -1.045252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6430078 4.6242719 4.6238242 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.3465917362 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.98D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ds5517\YEAR 2\2ndyrlab\dori_Nionic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.746463 -0.226878 -0.407153 -0.474916 Ang= -83.43 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181021693 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002939876 0.001089764 -0.001834367 2 1 -0.000850785 0.000151357 -0.000290703 3 1 -0.001553067 -0.000427892 -0.000080063 4 1 -0.001498635 0.000272161 0.000359054 5 6 0.000052757 0.000014141 -0.003654799 6 1 0.000467654 0.000614277 0.000557521 7 1 0.000089681 0.000832051 0.001367331 8 1 0.000752229 0.000374748 0.001373238 9 6 -0.000001494 0.003100842 -0.001844164 10 1 0.000802644 -0.001354675 0.000329094 11 1 0.000115960 -0.001577654 -0.000080412 12 1 0.000421188 -0.000664048 -0.000293232 13 7 -0.002904595 -0.004043082 0.006926051 14 6 0.002045891 0.002972043 -0.005102581 15 1 -0.000448162 -0.000137606 0.000860606 16 1 0.000032980 -0.000505458 0.000822547 17 1 -0.000464123 -0.000710969 0.000584879 ------------------------------------------------------------------- Cartesian Forces: Max 0.006926051 RMS 0.001836923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003465997 RMS 0.000909561 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.42D-03 DEPred=-5.95D-03 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 5.0454D-01 5.8265D-01 Trust test= 9.12D-01 RLast= 1.94D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00766 0.04810 Eigenvalues --- 0.04812 0.05016 0.05900 0.05901 0.05903 Eigenvalues --- 0.05940 0.05941 0.05944 0.06068 0.06070 Eigenvalues --- 0.14438 0.14439 0.15915 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17247 0.28518 Eigenvalues --- 0.28519 0.29429 0.33928 0.37225 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37927 RFO step: Lambda=-3.87620699D-04 EMin= 2.29999961D-03 Quartic linear search produced a step of -0.04948. Iteration 1 RMS(Cart)= 0.00942832 RMS(Int)= 0.00005194 Iteration 2 RMS(Cart)= 0.00004732 RMS(Int)= 0.00002849 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05936 -0.00005 -0.00185 0.00316 0.00131 2.06067 R2 2.05968 0.00009 -0.00186 0.00352 0.00166 2.06133 R3 2.05972 0.00005 -0.00187 0.00344 0.00157 2.06129 R4 2.85634 0.00094 0.00266 -0.00160 0.00107 2.85741 R5 2.05923 -0.00001 -0.00184 0.00323 0.00139 2.06062 R6 2.05970 0.00006 -0.00187 0.00346 0.00160 2.06130 R7 2.05964 0.00008 -0.00186 0.00349 0.00163 2.06127 R8 2.85621 0.00101 0.00267 -0.00139 0.00128 2.85749 R9 2.05965 0.00007 -0.00186 0.00349 0.00162 2.06127 R10 2.05966 0.00009 -0.00186 0.00353 0.00167 2.06132 R11 2.05936 -0.00009 -0.00185 0.00306 0.00121 2.06057 R12 2.85646 0.00089 0.00266 -0.00175 0.00091 2.85737 R13 2.82958 0.00347 -0.00256 0.01374 0.01119 2.84077 R14 2.06084 0.00002 -0.00192 0.00345 0.00153 2.06237 R15 2.06079 0.00003 -0.00192 0.00349 0.00157 2.06236 R16 2.06085 0.00001 -0.00192 0.00344 0.00152 2.06237 A1 1.92947 -0.00127 -0.00093 -0.00613 -0.00707 1.92239 A2 1.92964 -0.00126 -0.00094 -0.00636 -0.00731 1.92233 A3 1.89557 0.00066 0.00075 0.00217 0.00290 1.89847 A4 1.92946 -0.00167 -0.00093 -0.00740 -0.00838 1.92107 A5 1.88900 0.00191 0.00107 0.00962 0.01066 1.89966 A6 1.88946 0.00181 0.00105 0.00897 0.00999 1.89945 A7 1.92999 -0.00131 -0.00096 -0.00662 -0.00759 1.92240 A8 1.92968 -0.00130 -0.00094 -0.00643 -0.00738 1.92230 A9 1.89525 0.00071 0.00076 0.00237 0.00312 1.89837 A10 1.92962 -0.00167 -0.00094 -0.00726 -0.00826 1.92136 A11 1.88901 0.00187 0.00107 0.00935 0.01038 1.89939 A12 1.88901 0.00189 0.00107 0.00950 0.01054 1.89955 A13 1.92962 -0.00169 -0.00094 -0.00745 -0.00845 1.92117 A14 1.92958 -0.00123 -0.00094 -0.00594 -0.00688 1.92270 A15 1.88914 0.00191 0.00106 0.00964 0.01067 1.89982 A16 1.92950 -0.00122 -0.00093 -0.00610 -0.00704 1.92246 A17 1.88919 0.00186 0.00106 0.00925 0.01028 1.89947 A18 1.89555 0.00054 0.00075 0.00145 0.00219 1.89774 A19 1.90193 0.00047 0.00043 0.00812 0.00846 1.91039 A20 1.90202 0.00047 0.00043 0.00787 0.00819 1.91022 A21 1.91923 -0.00047 -0.00043 -0.00775 -0.00813 1.91109 A22 1.90196 0.00041 0.00043 0.00747 0.00779 1.90975 A23 1.91910 -0.00040 -0.00042 -0.00732 -0.00769 1.91140 A24 1.91933 -0.00046 -0.00043 -0.00799 -0.00838 1.91095 A25 1.91017 -0.00099 0.00002 -0.00582 -0.00582 1.90435 A26 1.91005 -0.00098 0.00003 -0.00592 -0.00591 1.90415 A27 1.91036 -0.00109 0.00001 -0.00657 -0.00657 1.90378 A28 1.91098 0.00100 -0.00002 0.00608 0.00605 1.91703 A29 1.91093 0.00105 -0.00001 0.00634 0.00630 1.91724 A30 1.91131 0.00101 -0.00003 0.00587 0.00581 1.91712 D1 -1.03861 -0.00052 -0.00052 -0.00842 -0.00896 -1.04757 D2 1.03491 0.00052 0.00051 0.00989 0.01042 1.04534 D3 3.13992 -0.00003 -0.00001 0.00024 0.00023 3.14015 D4 1.05680 -0.00056 -0.00057 -0.00897 -0.00957 1.04723 D5 3.13032 0.00048 0.00046 0.00935 0.00982 3.14014 D6 -1.04786 -0.00007 -0.00006 -0.00030 -0.00038 -1.04824 D7 -3.13449 -0.00044 -0.00045 -0.00723 -0.00769 3.14101 D8 -1.06097 0.00060 0.00059 0.01108 0.01170 -1.04926 D9 1.04404 0.00005 0.00006 0.00143 0.00151 1.04554 D10 1.03620 0.00055 0.00053 0.01135 0.01190 1.04810 D11 -1.03736 -0.00053 -0.00051 -0.00721 -0.00773 -1.04509 D12 3.14095 0.00002 0.00001 0.00242 0.00244 -3.13980 D13 3.13206 0.00047 0.00045 0.01018 0.01064 -3.14049 D14 1.05850 -0.00061 -0.00058 -0.00839 -0.00900 1.04950 D15 -1.04638 -0.00006 -0.00006 0.00125 0.00117 -1.04521 D16 -1.05928 0.00061 0.00058 0.01221 0.01282 -1.04646 D17 -3.13284 -0.00047 -0.00045 -0.00635 -0.00681 -3.13965 D18 1.04546 0.00008 0.00007 0.00328 0.00336 1.04882 D19 1.05866 -0.00060 -0.00058 -0.00919 -0.00981 1.04885 D20 3.13216 0.00047 0.00045 0.00953 0.00999 -3.14103 D21 -1.04628 -0.00004 -0.00006 0.00031 0.00024 -1.04605 D22 -3.13251 -0.00047 -0.00046 -0.00735 -0.00782 -3.14033 D23 -1.05900 0.00060 0.00057 0.01137 0.01198 -1.04703 D24 1.04574 0.00009 0.00006 0.00215 0.00223 1.04796 D25 -1.03696 -0.00055 -0.00052 -0.00848 -0.00902 -1.04599 D26 1.03654 0.00053 0.00051 0.01024 0.01077 1.04731 D27 3.14128 0.00001 0.00000 0.00102 0.00102 -3.14088 D28 1.04713 0.00001 -0.00001 0.00068 0.00067 1.04780 D29 3.14130 0.00003 0.00000 0.00095 0.00096 -3.14093 D30 -1.04718 0.00000 -0.00001 0.00050 0.00049 -1.04669 D31 -1.04715 -0.00002 -0.00001 0.00011 0.00010 -1.04705 D32 1.04703 0.00000 0.00000 0.00039 0.00038 1.04741 D33 -3.14146 -0.00003 -0.00002 -0.00007 -0.00008 -3.14154 D34 -3.14152 0.00001 -0.00001 0.00051 0.00050 -3.14102 D35 -1.04735 0.00003 0.00000 0.00078 0.00078 -1.04657 D36 1.04735 0.00000 -0.00002 0.00033 0.00031 1.04766 Item Value Threshold Converged? Maximum Force 0.003466 0.000450 NO RMS Force 0.000910 0.000300 NO Maximum Displacement 0.028255 0.001800 NO RMS Displacement 0.009413 0.001200 NO Predicted change in Energy=-2.097937D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.248304 1.595006 0.012624 2 1 0 -2.598843 1.077594 0.906218 3 1 0 -2.600816 2.627285 0.013621 4 1 0 -2.600580 1.080033 -0.882097 5 6 0 -0.232259 2.307224 1.247299 6 1 0 -0.600960 1.782877 2.129435 7 1 0 0.858464 2.302449 1.235958 8 1 0 -0.602491 3.333208 1.238160 9 6 0 -0.232511 0.169639 0.012791 10 1 0 -0.600664 -0.334672 -0.881598 11 1 0 0.858228 0.181589 0.013714 12 1 0 -0.603393 -0.332365 0.906895 13 7 0 -0.736230 1.595321 0.012100 14 6 0 -0.235060 2.303718 -1.215426 15 1 0 -0.601540 3.331687 -1.209396 16 1 0 0.856268 2.299560 -1.209581 17 1 0 -0.602749 1.784411 -2.102098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090460 0.000000 3 H 1.090810 1.788373 0.000000 4 H 1.090790 1.788318 1.787820 0.000000 5 C 2.469030 2.688688 2.689695 3.413102 0.000000 6 H 2.688853 2.446472 3.031356 3.682635 1.090433 7 H 3.413067 3.682658 3.683238 4.236206 1.090793 8 H 2.689235 3.030413 2.447677 3.683021 1.090779 9 C 2.468824 2.687400 3.413048 2.690241 2.468456 10 H 2.690354 3.030429 3.684456 2.449705 3.412848 11 H 3.412959 3.681131 4.236321 3.684160 2.688720 12 H 2.687045 2.443318 3.680647 3.030531 2.687200 13 N 1.512074 2.129980 2.131111 2.130942 1.512120 14 C 2.462424 3.404736 2.685527 2.684064 2.462729 15 H 2.687234 3.680486 2.447255 3.028734 2.687237 16 H 3.410066 4.231737 3.681719 3.680257 2.687231 17 H 2.686219 3.678851 3.029682 2.444561 3.410139 6 7 8 9 10 6 H 0.000000 7 H 1.788344 0.000000 8 H 1.788267 1.787976 0.000000 9 C 2.686722 2.689841 3.412709 0.000000 10 H 3.681078 3.683410 4.236357 1.090779 0.000000 11 H 3.028140 2.447842 3.683160 1.090804 1.787869 12 H 2.443125 3.031098 3.680511 1.090405 1.788496 13 N 2.129926 2.130940 2.131047 1.512052 2.131184 14 C 3.404888 2.684229 2.686064 2.462279 2.684438 15 H 3.680572 3.028316 2.447557 3.410055 3.680984 16 H 3.679607 2.445542 3.031145 2.686298 3.028102 17 H 4.231534 3.680506 3.681860 2.686507 2.445432 11 12 13 14 15 11 H 0.000000 12 H 1.788367 0.000000 13 N 2.130947 2.129384 0.000000 14 C 2.685050 3.404240 1.503270 0.000000 15 H 3.681037 4.231308 2.127243 1.091359 0.000000 16 H 2.445865 3.679281 2.127089 1.091352 1.786194 17 H 3.029876 3.678964 2.126830 1.091357 1.786331 16 17 16 H 0.000000 17 H 1.786252 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.389409 0.269246 -0.530809 2 1 0 1.346743 0.305513 -1.619830 3 1 0 1.738982 1.224343 -0.136531 4 1 0 2.052320 -0.534376 -0.207447 5 6 0 -0.931221 1.107179 -0.437774 6 1 0 -0.952863 1.135293 -1.527630 7 1 0 -1.929172 0.903517 -0.047334 8 1 0 -0.561533 2.055218 -0.044896 9 6 0 -0.498969 -1.321057 -0.538286 10 1 0 0.178669 -2.112484 -0.215413 11 1 0 -1.501340 -1.504497 -0.149111 12 1 0 -0.522754 -1.267615 -1.627121 13 7 0 0.000138 0.000056 0.001949 14 6 0 0.040645 -0.055308 1.503652 15 1 0 0.400964 0.900922 1.886873 16 1 0 -0.964611 -0.250451 1.881048 17 1 0 0.714441 -0.856139 1.813055 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6193297 4.6181364 4.6058594 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0114322260 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ds5517\YEAR 2\2ndyrlab\dori_Nionic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.664898 0.263524 0.643296 0.273195 Ang= 96.65 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181240231 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001063465 -0.000002707 0.000048788 2 1 -0.000135084 0.000188167 -0.000256525 3 1 0.000062891 -0.000433640 0.000052675 4 1 0.000123284 0.000168676 0.000397366 5 6 -0.000345455 -0.000439855 -0.000837790 6 1 0.000154254 0.000241532 -0.000070925 7 1 -0.000469512 -0.000062566 0.000071737 8 1 0.000144868 -0.000393624 0.000040810 9 6 -0.000311466 0.000918236 0.000040233 10 1 0.000105964 0.000167211 0.000419953 11 1 -0.000478291 0.000001351 0.000054225 12 1 0.000174685 -0.000105662 -0.000276274 13 7 -0.000868613 -0.001384766 0.002299042 14 6 0.001197802 0.001759890 -0.003039415 15 1 0.000135752 -0.000695670 0.000215184 16 1 -0.000690323 -0.000131060 0.000170663 17 1 0.000135780 0.000204486 0.000670251 ------------------------------------------------------------------- Cartesian Forces: Max 0.003039415 RMS 0.000740612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002415332 RMS 0.000401021 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.19D-04 DEPred=-2.10D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.15D-02 DXNew= 8.4853D-01 1.8439D-01 Trust test= 1.04D+00 RLast= 6.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00766 0.04885 Eigenvalues --- 0.04894 0.05048 0.05834 0.05835 0.05838 Eigenvalues --- 0.05839 0.05841 0.05845 0.06131 0.06133 Eigenvalues --- 0.13678 0.14440 0.14445 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16044 0.16617 0.28518 Eigenvalues --- 0.28519 0.32137 0.32393 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37302 0.39828 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.47312359D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05464 -0.05464 Iteration 1 RMS(Cart)= 0.00337773 RMS(Int)= 0.00001048 Iteration 2 RMS(Cart)= 0.00001037 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06067 -0.00025 0.00007 -0.00042 -0.00034 2.06033 R2 2.06133 -0.00043 0.00009 -0.00090 -0.00081 2.06052 R3 2.06129 -0.00044 0.00009 -0.00093 -0.00085 2.06045 R4 2.85741 -0.00111 0.00006 -0.00438 -0.00432 2.85308 R5 2.06062 -0.00022 0.00008 -0.00032 -0.00025 2.06037 R6 2.06130 -0.00047 0.00009 -0.00101 -0.00092 2.06037 R7 2.06127 -0.00042 0.00009 -0.00086 -0.00077 2.06050 R8 2.85749 -0.00113 0.00007 -0.00443 -0.00436 2.85314 R9 2.06127 -0.00046 0.00009 -0.00097 -0.00088 2.06039 R10 2.06132 -0.00048 0.00009 -0.00102 -0.00093 2.06040 R11 2.06057 -0.00024 0.00007 -0.00038 -0.00032 2.06025 R12 2.85737 -0.00109 0.00005 -0.00432 -0.00427 2.85309 R13 2.84077 0.00242 0.00061 0.00834 0.00895 2.84972 R14 2.06237 -0.00070 0.00008 -0.00165 -0.00157 2.06080 R15 2.06236 -0.00069 0.00009 -0.00163 -0.00155 2.06081 R16 2.06237 -0.00069 0.00008 -0.00163 -0.00155 2.06082 A1 1.92239 -0.00018 -0.00039 -0.00164 -0.00203 1.92037 A2 1.92233 -0.00013 -0.00040 -0.00134 -0.00175 1.92059 A3 1.89847 0.00031 0.00016 0.00225 0.00240 1.90088 A4 1.92107 -0.00002 -0.00046 -0.00073 -0.00120 1.91988 A5 1.89966 0.00007 0.00058 0.00117 0.00175 1.90141 A6 1.89945 -0.00004 0.00055 0.00039 0.00093 1.90038 A7 1.92240 -0.00013 -0.00041 -0.00144 -0.00185 1.92055 A8 1.92230 -0.00012 -0.00040 -0.00121 -0.00161 1.92068 A9 1.89837 0.00026 0.00017 0.00190 0.00207 1.90044 A10 1.92136 0.00000 -0.00045 -0.00053 -0.00099 1.92037 A11 1.89939 -0.00001 0.00057 0.00058 0.00114 1.90053 A12 1.89955 0.00001 0.00058 0.00078 0.00135 1.90090 A13 1.92117 0.00003 -0.00046 -0.00051 -0.00097 1.92020 A14 1.92270 -0.00017 -0.00038 -0.00153 -0.00191 1.92080 A15 1.89982 -0.00001 0.00058 0.00055 0.00113 1.90095 A16 1.92246 -0.00013 -0.00038 -0.00120 -0.00159 1.92087 A17 1.89947 -0.00007 0.00056 0.00017 0.00073 1.90020 A18 1.89774 0.00037 0.00012 0.00260 0.00272 1.90046 A19 1.91039 -0.00005 0.00046 -0.00046 0.00000 1.91039 A20 1.91022 -0.00003 0.00045 -0.00014 0.00030 1.91052 A21 1.91109 0.00003 -0.00044 0.00011 -0.00033 1.91076 A22 1.90975 -0.00002 0.00043 -0.00009 0.00033 1.91008 A23 1.91140 0.00003 -0.00042 0.00016 -0.00026 1.91115 A24 1.91095 0.00004 -0.00046 0.00041 -0.00004 1.91090 A25 1.90435 -0.00028 -0.00032 -0.00231 -0.00263 1.90172 A26 1.90415 -0.00023 -0.00032 -0.00197 -0.00230 1.90185 A27 1.90378 -0.00018 -0.00036 -0.00166 -0.00203 1.90176 A28 1.91703 0.00024 0.00033 0.00200 0.00233 1.91935 A29 1.91724 0.00023 0.00034 0.00201 0.00235 1.91958 A30 1.91712 0.00020 0.00032 0.00185 0.00216 1.91928 D1 -1.04757 0.00004 -0.00049 0.00314 0.00265 -1.04492 D2 1.04534 -0.00004 0.00057 0.00267 0.00324 1.04858 D3 3.14015 0.00001 0.00001 0.00316 0.00317 -3.13987 D4 1.04723 0.00005 -0.00052 0.00318 0.00265 1.04988 D5 3.14014 -0.00003 0.00054 0.00271 0.00324 -3.13980 D6 -1.04824 0.00002 -0.00002 0.00319 0.00317 -1.04507 D7 3.14101 0.00004 -0.00042 0.00321 0.00279 -3.13938 D8 -1.04926 -0.00004 0.00064 0.00274 0.00338 -1.04588 D9 1.04554 0.00001 0.00008 0.00323 0.00331 1.04885 D10 1.04810 -0.00005 0.00065 -0.00788 -0.00722 1.04088 D11 -1.04509 0.00004 -0.00042 -0.00738 -0.00780 -1.05289 D12 -3.13980 -0.00002 0.00013 -0.00793 -0.00779 3.13559 D13 -3.14049 -0.00006 0.00058 -0.00815 -0.00757 3.13512 D14 1.04950 0.00003 -0.00049 -0.00765 -0.00815 1.04136 D15 -1.04521 -0.00003 0.00006 -0.00820 -0.00814 -1.05335 D16 -1.04646 -0.00006 0.00070 -0.00799 -0.00729 -1.05375 D17 -3.13965 0.00003 -0.00037 -0.00749 -0.00787 3.13567 D18 1.04882 -0.00003 0.00018 -0.00804 -0.00786 1.04096 D19 1.04885 0.00006 -0.00054 0.00125 0.00071 1.04956 D20 -3.14103 -0.00004 0.00055 0.00055 0.00110 -3.13994 D21 -1.04605 0.00001 0.00001 0.00095 0.00096 -1.04508 D22 -3.14033 0.00004 -0.00043 0.00106 0.00063 -3.13969 D23 -1.04703 -0.00006 0.00065 0.00036 0.00102 -1.04601 D24 1.04796 -0.00001 0.00012 0.00076 0.00088 1.04885 D25 -1.04599 0.00005 -0.00049 0.00124 0.00075 -1.04524 D26 1.04731 -0.00004 0.00059 0.00054 0.00113 1.04845 D27 -3.14088 0.00001 0.00006 0.00094 0.00100 -3.13989 D28 1.04780 0.00000 0.00004 0.00141 0.00144 1.04925 D29 -3.14093 0.00000 0.00005 0.00127 0.00132 -3.13960 D30 -1.04669 0.00000 0.00003 0.00135 0.00137 -1.04532 D31 -1.04705 0.00003 0.00001 0.00180 0.00181 -1.04524 D32 1.04741 0.00002 0.00002 0.00167 0.00169 1.04910 D33 -3.14154 0.00002 0.00000 0.00174 0.00174 -3.13981 D34 -3.14102 0.00001 0.00003 0.00156 0.00158 -3.13944 D35 -1.04657 0.00000 0.00004 0.00142 0.00146 -1.04510 D36 1.04766 0.00001 0.00002 0.00149 0.00151 1.04918 Item Value Threshold Converged? Maximum Force 0.002415 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.013842 0.001800 NO RMS Displacement 0.003378 0.001200 NO Predicted change in Energy=-2.511186D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.246300 1.593911 0.013794 2 1 0 -2.598977 1.079340 0.907965 3 1 0 -2.600774 2.625065 0.012031 4 1 0 -2.599376 1.076652 -0.878744 5 6 0 -0.233335 2.305721 1.246230 6 1 0 -0.606732 1.787201 2.129672 7 1 0 0.856897 2.295125 1.239719 8 1 0 -0.596892 3.333632 1.234592 9 6 0 -0.232702 0.171412 0.012921 10 1 0 -0.599360 -0.333257 -0.881312 11 1 0 0.857548 0.183207 0.014336 12 1 0 -0.602335 -0.333903 0.905471 13 7 0 -0.736514 1.594664 0.013043 14 6 0 -0.234633 2.306071 -1.218258 15 1 0 -0.601428 3.333016 -1.208388 16 1 0 0.855861 2.299976 -1.211413 17 1 0 -0.604388 1.786732 -2.103040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090278 0.000000 3 H 1.090382 1.786607 0.000000 4 H 1.090341 1.786711 1.786355 0.000000 5 C 2.465278 2.686018 2.688865 3.409439 0.000000 6 H 2.683744 2.441859 3.026982 3.677781 1.090302 7 H 3.409461 3.678486 3.683961 4.233011 1.090303 8 H 2.690264 3.032633 2.451992 3.683760 1.090371 9 C 2.465376 2.687879 3.410011 2.686200 2.465020 10 H 2.688420 3.032394 3.681765 2.447022 3.409489 11 H 3.409392 3.680923 4.233517 3.680510 2.685638 12 H 2.685922 2.446189 3.680691 3.026757 2.686986 13 N 1.509786 2.129604 2.130068 2.129290 1.509814 14 C 2.464128 3.408199 2.685888 2.686773 2.464489 15 H 2.687716 3.680789 2.447040 3.031772 2.686257 16 H 3.409262 4.232922 3.681145 3.680470 2.688195 17 H 2.685897 3.680346 3.026861 2.446036 3.409493 6 7 8 9 10 6 H 0.000000 7 H 1.786677 0.000000 8 H 1.786817 1.786624 0.000000 9 C 2.689109 2.683731 3.409508 0.000000 10 H 3.682719 3.678022 4.233572 1.090312 0.000000 11 H 3.031758 2.441671 3.678260 1.090315 1.786477 12 H 2.449034 3.025371 3.682277 1.090238 1.786785 13 N 2.129326 2.129398 2.129714 1.509792 2.129687 14 C 3.408273 2.689463 2.683950 2.464259 2.685631 15 H 3.678617 3.032682 2.442985 3.409294 3.680834 16 H 3.683065 2.451137 3.026859 2.686028 3.026641 17 H 4.232713 3.683457 3.678688 2.687880 2.446835 11 12 13 14 15 11 H 0.000000 12 H 1.786836 0.000000 13 N 2.129142 2.129273 0.000000 14 C 2.686763 3.408063 1.508008 0.000000 15 H 3.680347 4.232576 2.128852 1.090528 0.000000 16 H 2.446053 3.680334 2.128948 1.090533 1.786301 17 H 3.031803 3.680793 2.128887 1.090537 1.786450 16 17 16 H 0.000000 17 H 1.786266 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.320175 0.176112 -0.710678 2 1 0 1.130040 0.510030 -1.730998 3 1 0 1.912419 0.920892 -0.178246 4 1 0 1.845289 -0.779384 -0.721956 5 6 0 -0.739829 1.315759 0.020882 6 1 0 -0.908624 1.641665 -1.005789 7 1 0 -1.693712 1.176565 0.530288 8 1 0 -0.136572 2.052266 0.552434 9 6 0 -0.829033 -1.031672 -0.726069 10 1 0 -0.287925 -1.978200 -0.734254 11 1 0 -1.779993 -1.149854 -0.205979 12 1 0 -1.001163 -0.690618 -1.747182 13 7 0 0.000112 -0.000148 0.000531 14 6 0 0.248508 -0.459927 1.415095 15 1 0 0.845719 0.291798 1.932299 16 1 0 -0.709724 -0.586450 1.920115 17 1 0 0.784536 -1.409308 1.390173 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6181845 4.6173610 4.6158602 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0777711371 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ds5517\YEAR 2\2ndyrlab\dori_Nionic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983842 -0.127228 -0.086025 0.092024 Ang= -20.63 deg. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272121 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105617 -0.000027697 -0.000130863 2 1 0.000080219 0.000008572 -0.000089014 3 1 0.000183178 -0.000087522 0.000052811 4 1 0.000054451 0.000035622 0.000123517 5 6 -0.000006412 0.000017618 0.000014242 6 1 0.000097435 0.000026848 -0.000088196 7 1 -0.000095829 0.000021179 -0.000021513 8 1 -0.000000947 -0.000151235 -0.000022528 9 6 0.000057429 -0.000017819 -0.000027695 10 1 -0.000042744 0.000098518 0.000070328 11 1 -0.000113134 0.000028797 0.000014707 12 1 0.000017361 0.000063662 -0.000041665 13 7 -0.000324619 -0.000219890 0.000548470 14 6 0.000390953 0.000486768 -0.000755243 15 1 -0.000031464 -0.000240147 0.000072037 16 1 -0.000213067 -0.000068733 0.000067638 17 1 0.000052807 0.000025461 0.000212965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000755243 RMS 0.000186918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000490963 RMS 0.000096738 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.19D-05 DEPred=-2.51D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-02 DXNew= 8.4853D-01 8.9231D-02 Trust test= 1.27D+00 RLast= 2.97D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00254 0.00773 0.04893 Eigenvalues --- 0.04897 0.04941 0.05804 0.05819 0.05821 Eigenvalues --- 0.05822 0.05826 0.05828 0.06155 0.06156 Eigenvalues --- 0.12260 0.14445 0.14454 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16374 0.17466 0.28447 Eigenvalues --- 0.28519 0.29352 0.32122 0.37226 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37244 0.37303 0.37954 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.84433949D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13348 -0.12047 -0.01300 Iteration 1 RMS(Cart)= 0.00474152 RMS(Int)= 0.00002038 Iteration 2 RMS(Cart)= 0.00002104 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06033 -0.00011 -0.00003 -0.00025 -0.00028 2.06004 R2 2.06052 -0.00014 -0.00009 -0.00035 -0.00044 2.06008 R3 2.06045 -0.00013 -0.00009 -0.00033 -0.00043 2.06002 R4 2.85308 -0.00021 -0.00056 -0.00089 -0.00145 2.85163 R5 2.06037 -0.00012 -0.00001 -0.00028 -0.00030 2.06008 R6 2.06037 -0.00010 -0.00010 -0.00023 -0.00033 2.06005 R7 2.06050 -0.00014 -0.00008 -0.00035 -0.00044 2.06007 R8 2.85314 -0.00014 -0.00056 -0.00060 -0.00116 2.85197 R9 2.06039 -0.00009 -0.00010 -0.00020 -0.00030 2.06009 R10 2.06040 -0.00011 -0.00010 -0.00027 -0.00037 2.06002 R11 2.06025 -0.00007 -0.00003 -0.00014 -0.00017 2.06009 R12 2.85309 -0.00019 -0.00056 -0.00081 -0.00137 2.85173 R13 2.84972 0.00049 0.00134 0.00185 0.00319 2.85291 R14 2.06080 -0.00022 -0.00019 -0.00059 -0.00078 2.06002 R15 2.06081 -0.00021 -0.00019 -0.00056 -0.00075 2.06006 R16 2.06082 -0.00020 -0.00019 -0.00055 -0.00073 2.06008 A1 1.92037 0.00010 -0.00036 0.00032 -0.00005 1.92032 A2 1.92059 0.00001 -0.00033 0.00000 -0.00032 1.92026 A3 1.90088 -0.00004 0.00036 -0.00033 0.00003 1.90090 A4 1.91988 0.00010 -0.00027 0.00076 0.00049 1.92037 A5 1.90141 -0.00020 0.00037 -0.00126 -0.00089 1.90052 A6 1.90038 0.00003 0.00025 0.00049 0.00074 1.90112 A7 1.92055 -0.00001 -0.00035 -0.00021 -0.00055 1.91999 A8 1.92068 0.00003 -0.00031 0.00012 -0.00019 1.92049 A9 1.90044 0.00003 0.00032 0.00029 0.00060 1.90104 A10 1.92037 0.00003 -0.00024 0.00000 -0.00024 1.92013 A11 1.90053 0.00000 0.00029 0.00011 0.00040 1.90093 A12 1.90090 -0.00007 0.00032 -0.00031 0.00000 1.90090 A13 1.92020 0.00007 -0.00024 0.00054 0.00030 1.92050 A14 1.92080 0.00005 -0.00034 0.00006 -0.00029 1.92051 A15 1.90095 -0.00011 0.00029 -0.00057 -0.00028 1.90066 A16 1.92087 0.00002 -0.00030 0.00007 -0.00023 1.92064 A17 1.90020 -0.00001 0.00023 0.00019 0.00042 1.90062 A18 1.90046 -0.00004 0.00039 -0.00030 0.00009 1.90055 A19 1.91039 0.00002 0.00011 0.00042 0.00053 1.91091 A20 1.91052 -0.00002 0.00015 -0.00006 0.00009 1.91061 A21 1.91076 0.00001 -0.00015 -0.00006 -0.00021 1.91055 A22 1.91008 0.00001 0.00015 0.00022 0.00037 1.91045 A23 1.91115 -0.00002 -0.00013 -0.00027 -0.00040 1.91074 A24 1.91090 0.00000 -0.00011 -0.00026 -0.00037 1.91053 A25 1.90172 -0.00013 -0.00043 -0.00095 -0.00138 1.90034 A26 1.90185 -0.00010 -0.00038 -0.00078 -0.00117 1.90068 A27 1.90176 -0.00008 -0.00036 -0.00082 -0.00118 1.90058 A28 1.91935 0.00013 0.00039 0.00126 0.00165 1.92100 A29 1.91958 0.00010 0.00040 0.00072 0.00112 1.92070 A30 1.91928 0.00008 0.00036 0.00052 0.00089 1.92017 D1 -1.04492 -0.00001 0.00024 -0.00591 -0.00567 -1.05059 D2 1.04858 0.00000 0.00057 -0.00541 -0.00484 1.04374 D3 -3.13987 0.00000 0.00043 -0.00580 -0.00537 3.13794 D4 1.04988 -0.00003 0.00023 -0.00647 -0.00624 1.04364 D5 -3.13980 -0.00002 0.00056 -0.00597 -0.00541 3.13797 D6 -1.04507 -0.00003 0.00042 -0.00636 -0.00594 -1.05101 D7 -3.13938 -0.00001 0.00027 -0.00600 -0.00573 3.13807 D8 -1.04588 0.00000 0.00060 -0.00551 -0.00490 -1.05079 D9 1.04885 -0.00001 0.00046 -0.00589 -0.00543 1.04342 D10 1.04088 0.00002 -0.00081 0.01262 0.01181 1.05269 D11 -1.05289 0.00003 -0.00114 0.01230 0.01116 -1.04174 D12 3.13559 0.00003 -0.00101 0.01264 0.01163 -3.13596 D13 3.13512 0.00002 -0.00087 0.01260 0.01173 -3.13633 D14 1.04136 0.00003 -0.00120 0.01228 0.01108 1.05243 D15 -1.05335 0.00003 -0.00107 0.01263 0.01156 -1.04179 D16 -1.05375 0.00001 -0.00081 0.01249 0.01168 -1.04207 D17 3.13567 0.00002 -0.00114 0.01217 0.01103 -3.13649 D18 1.04096 0.00003 -0.00101 0.01251 0.01151 1.05247 D19 1.04956 -0.00003 -0.00003 -0.00400 -0.00404 1.04552 D20 -3.13994 -0.00001 0.00028 -0.00339 -0.00311 3.14013 D21 -1.04508 -0.00003 0.00013 -0.00374 -0.00361 -1.04869 D22 -3.13969 -0.00001 -0.00002 -0.00358 -0.00360 3.13989 D23 -1.04601 0.00001 0.00029 -0.00297 -0.00268 -1.04868 D24 1.04885 -0.00001 0.00015 -0.00332 -0.00317 1.04567 D25 -1.04524 0.00000 -0.00002 -0.00356 -0.00358 -1.04882 D26 1.04845 0.00001 0.00029 -0.00295 -0.00265 1.04579 D27 -3.13989 0.00000 0.00015 -0.00330 -0.00315 3.14015 D28 1.04925 -0.00001 0.00020 -0.00198 -0.00178 1.04747 D29 -3.13960 0.00001 0.00019 -0.00149 -0.00130 -3.14090 D30 -1.04532 0.00000 0.00019 -0.00180 -0.00161 -1.04694 D31 -1.04524 -0.00003 0.00024 -0.00230 -0.00205 -1.04729 D32 1.04910 0.00000 0.00023 -0.00180 -0.00157 1.04753 D33 -3.13981 -0.00002 0.00023 -0.00212 -0.00189 3.14149 D34 -3.13944 -0.00003 0.00022 -0.00225 -0.00203 -3.14147 D35 -1.04510 -0.00001 0.00021 -0.00175 -0.00154 -1.04665 D36 1.04918 -0.00002 0.00021 -0.00207 -0.00186 1.04731 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.018306 0.001800 NO RMS Displacement 0.004741 0.001200 NO Predicted change in Energy=-4.048533D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.245812 1.594736 0.012850 2 1 0 -2.599704 1.076262 0.904099 3 1 0 -2.598546 2.626236 0.016226 4 1 0 -2.599090 1.082266 -0.882092 5 6 0 -0.233745 2.305798 1.245839 6 1 0 -0.597803 1.781936 2.129834 7 1 0 0.856322 2.304812 1.234218 8 1 0 -0.606040 3.330375 1.239093 9 6 0 -0.234137 0.171498 0.014059 10 1 0 -0.603749 -0.333894 -0.878355 11 1 0 0.855926 0.182135 0.012814 12 1 0 -0.601867 -0.332471 0.908049 13 7 0 -0.736796 1.594391 0.013557 14 6 0 -0.232938 2.305506 -1.219172 15 1 0 -0.601167 3.331506 -1.209851 16 1 0 0.857140 2.299258 -1.209697 17 1 0 -0.601435 1.784215 -2.102852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090128 0.000000 3 H 1.090150 1.786264 0.000000 4 H 1.090116 1.786201 1.786287 0.000000 5 C 2.464606 2.688179 2.684569 3.408809 0.000000 6 H 2.689348 2.451124 3.030372 3.683257 1.090145 7 H 3.408692 3.682720 3.677354 4.232405 1.090130 8 H 2.684206 3.027861 2.441576 3.677726 1.090141 9 C 2.464232 2.684525 3.408251 2.688045 2.464248 10 H 2.685187 3.024818 3.679927 2.446816 3.408384 11 H 3.408258 3.679026 4.231669 3.680792 2.686574 12 H 2.686645 2.444565 3.679134 3.032324 2.685159 13 N 1.509016 2.128838 2.128574 2.128990 1.509198 14 C 2.464697 3.408944 2.687969 2.684886 2.465012 15 H 2.686303 3.680905 2.447488 3.026253 2.686538 16 H 3.408707 4.232449 3.681246 3.678847 2.686956 17 H 2.686275 3.679135 3.031163 2.444098 3.408956 6 7 8 9 10 6 H 0.000000 7 H 1.786059 0.000000 8 H 1.786379 1.786143 0.000000 9 C 2.683704 2.688664 3.408448 0.000000 10 H 3.677768 3.682056 4.232075 1.090155 0.000000 11 H 3.025635 2.448997 3.681375 1.090116 1.786370 12 H 2.442027 3.031165 3.677778 1.090150 1.786406 13 N 2.129113 2.129022 2.129008 1.509069 2.128730 14 C 3.409266 2.684327 2.689355 2.464721 2.687022 15 H 3.681667 3.025202 2.448949 3.408565 3.680360 16 H 3.679259 2.443921 3.033261 2.686229 3.029434 17 H 4.232688 3.678602 3.682286 2.686462 2.446586 11 12 13 14 15 11 H 0.000000 12 H 1.786456 0.000000 13 N 2.128669 2.128643 0.000000 14 C 2.685539 3.408827 1.509694 0.000000 15 H 3.679208 4.232048 2.129011 1.090117 0.000000 16 H 2.444738 3.679612 2.129276 1.090137 1.786671 17 H 3.027640 3.680474 2.129212 1.090149 1.786494 16 17 16 H 0.000000 17 H 1.786179 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156090 1.340872 0.674661 2 1 0 -0.773943 1.899779 0.569587 3 1 0 0.378567 1.181308 1.729871 4 1 0 0.973238 1.883122 0.198648 5 6 0 -1.125919 -0.763949 0.653112 6 1 0 -2.048803 -0.193593 0.546370 7 1 0 -1.227024 -1.732235 0.162621 8 1 0 -0.892803 -0.903032 1.708915 9 6 0 -0.313697 0.205955 -1.461622 10 1 0 0.503962 0.759492 -1.923649 11 1 0 -0.422811 -0.767581 -1.939822 12 1 0 -1.242321 0.770526 -1.547324 13 7 0 -0.000103 0.000099 0.000080 14 6 0 1.283686 -0.782966 0.133762 15 1 0 1.500937 -0.926195 1.192366 16 1 0 1.160990 -1.748692 -0.356869 17 1 0 2.089772 -0.223064 -0.340749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6189964 4.6181504 4.6173988 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.1053829615 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ds5517\YEAR 2\2ndyrlab\dori_Nionic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.629817 -0.607762 -0.033755 -0.482510 Ang=-101.93 deg. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181274243 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000263715 0.000109530 0.000089788 2 1 0.000063506 -0.000011884 0.000036616 3 1 0.000010408 0.000009818 -0.000037972 4 1 0.000043669 -0.000047769 -0.000037035 5 6 0.000118040 0.000112199 0.000145785 6 1 -0.000106974 -0.000007561 -0.000020033 7 1 0.000028541 -0.000058453 -0.000040504 8 1 -0.000015796 0.000022664 -0.000029981 9 6 0.000111299 -0.000218524 -0.000029392 10 1 -0.000028559 0.000013237 -0.000022104 11 1 0.000033983 0.000029240 -0.000010089 12 1 -0.000056751 0.000034008 0.000007602 13 7 0.000071936 0.000015904 -0.000165142 14 6 -0.000059362 -0.000057687 0.000095018 15 1 0.000022550 0.000052949 -0.000025767 16 1 0.000052342 0.000021509 0.000030098 17 1 -0.000025118 -0.000019180 0.000013114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263715 RMS 0.000076235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153889 RMS 0.000043807 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.12D-06 DEPred=-4.05D-06 R= 5.24D-01 TightC=F SS= 1.41D+00 RLast= 4.02D-02 DXNew= 8.4853D-01 1.2061D-01 Trust test= 5.24D-01 RLast= 4.02D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00372 0.00767 0.04760 Eigenvalues --- 0.04898 0.04926 0.05759 0.05818 0.05819 Eigenvalues --- 0.05821 0.05824 0.05868 0.06168 0.06180 Eigenvalues --- 0.11761 0.14450 0.14555 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16396 0.16485 0.17067 0.28353 Eigenvalues --- 0.28559 0.28583 0.32408 0.37128 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37269 0.37297 0.38301 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.37477562D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.62207 0.42416 -0.05531 0.00908 Iteration 1 RMS(Cart)= 0.00231026 RMS(Int)= 0.00000489 Iteration 2 RMS(Cart)= 0.00000503 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06004 0.00002 0.00008 -0.00008 0.00000 2.06005 R2 2.06008 0.00000 0.00011 -0.00013 -0.00001 2.06007 R3 2.06002 0.00004 0.00011 -0.00005 0.00005 2.06007 R4 2.85163 0.00015 0.00034 0.00013 0.00047 2.85209 R5 2.06008 0.00002 0.00009 -0.00008 0.00001 2.06008 R6 2.06005 0.00003 0.00007 -0.00003 0.00004 2.06009 R7 2.06007 0.00003 0.00011 -0.00009 0.00003 2.06010 R8 2.85197 0.00009 0.00023 0.00012 0.00035 2.85232 R9 2.06009 0.00002 0.00006 -0.00003 0.00003 2.06012 R10 2.06002 0.00004 0.00008 -0.00003 0.00006 2.06008 R11 2.06009 0.00001 0.00004 -0.00005 -0.00001 2.06007 R12 2.85173 0.00015 0.00031 0.00018 0.00049 2.85221 R13 2.85291 -0.00010 -0.00089 0.00038 -0.00051 2.85240 R14 2.06002 0.00005 0.00021 -0.00013 0.00008 2.06010 R15 2.06006 0.00005 0.00020 -0.00011 0.00008 2.06014 R16 2.06008 0.00001 0.00019 -0.00018 0.00002 2.06010 A1 1.92032 0.00005 -0.00001 0.00041 0.00040 1.92072 A2 1.92026 0.00006 0.00011 0.00010 0.00021 1.92047 A3 1.90090 -0.00010 0.00008 -0.00059 -0.00052 1.90039 A4 1.92037 0.00003 -0.00016 0.00044 0.00028 1.92065 A5 1.90052 0.00003 0.00032 -0.00032 0.00000 1.90052 A6 1.90112 -0.00008 -0.00033 -0.00006 -0.00039 1.90073 A7 1.91999 0.00008 0.00019 0.00027 0.00046 1.92045 A8 1.92049 0.00003 0.00007 0.00001 0.00007 1.92056 A9 1.90104 -0.00008 -0.00016 -0.00026 -0.00042 1.90062 A10 1.92013 0.00005 0.00012 0.00022 0.00034 1.92048 A11 1.90093 -0.00006 -0.00019 -0.00006 -0.00025 1.90069 A12 1.90090 -0.00002 -0.00004 -0.00018 -0.00022 1.90069 A13 1.92050 0.00003 -0.00008 0.00029 0.00021 1.92071 A14 1.92051 0.00003 0.00008 0.00008 0.00016 1.92067 A15 1.90066 -0.00003 0.00006 -0.00031 -0.00025 1.90042 A16 1.92064 0.00006 0.00008 0.00028 0.00036 1.92100 A17 1.90062 -0.00003 -0.00022 0.00008 -0.00014 1.90048 A18 1.90055 -0.00006 0.00007 -0.00044 -0.00037 1.90018 A19 1.91091 -0.00003 -0.00028 0.00010 -0.00017 1.91074 A20 1.91061 0.00000 -0.00009 0.00009 0.00000 1.91060 A21 1.91055 0.00004 0.00014 0.00010 0.00023 1.91078 A22 1.91045 0.00003 -0.00019 0.00028 0.00009 1.91054 A23 1.91074 -0.00002 0.00021 -0.00031 -0.00010 1.91065 A24 1.91053 -0.00002 0.00021 -0.00026 -0.00005 1.91048 A25 1.90034 0.00006 0.00045 -0.00014 0.00031 1.90065 A26 1.90068 -0.00002 0.00039 -0.00039 0.00000 1.90068 A27 1.90058 -0.00005 0.00041 -0.00050 -0.00009 1.90049 A28 1.92100 -0.00003 -0.00057 0.00035 -0.00022 1.92078 A29 1.92070 0.00000 -0.00037 0.00029 -0.00008 1.92063 A30 1.92017 0.00004 -0.00029 0.00036 0.00007 1.92024 D1 -1.05059 -0.00001 0.00235 0.00087 0.00321 -1.04738 D2 1.04374 0.00001 0.00189 0.00133 0.00322 1.04695 D3 3.13794 0.00000 0.00217 0.00112 0.00330 3.14124 D4 1.04364 0.00001 0.00257 0.00083 0.00340 1.04704 D5 3.13797 0.00003 0.00211 0.00129 0.00340 3.14137 D6 -1.05101 0.00002 0.00240 0.00108 0.00348 -1.04753 D7 3.13807 0.00002 0.00236 0.00114 0.00350 3.14157 D8 -1.05079 0.00004 0.00190 0.00160 0.00350 -1.04728 D9 1.04342 0.00003 0.00219 0.00139 0.00359 1.04700 D10 1.05269 -0.00005 -0.00491 -0.00080 -0.00570 1.04698 D11 -1.04174 -0.00004 -0.00451 -0.00114 -0.00565 -1.04739 D12 -3.13596 -0.00003 -0.00478 -0.00081 -0.00558 -3.14155 D13 -3.13633 -0.00003 -0.00488 -0.00067 -0.00555 3.14131 D14 1.05243 -0.00003 -0.00448 -0.00101 -0.00549 1.04694 D15 -1.04179 -0.00001 -0.00475 -0.00067 -0.00543 -1.04722 D16 -1.04207 -0.00002 -0.00487 -0.00054 -0.00541 -1.04748 D17 -3.13649 -0.00001 -0.00447 -0.00089 -0.00536 3.14134 D18 1.05247 0.00000 -0.00474 -0.00055 -0.00529 1.04717 D19 1.04552 0.00001 0.00165 -0.00105 0.00060 1.04613 D20 3.14013 0.00000 0.00114 -0.00069 0.00045 3.14058 D21 -1.04869 -0.00002 0.00141 -0.00106 0.00035 -1.04834 D22 3.13989 0.00002 0.00146 -0.00083 0.00063 3.14053 D23 -1.04868 0.00000 0.00095 -0.00047 0.00048 -1.04821 D24 1.04567 -0.00002 0.00122 -0.00084 0.00038 1.04606 D25 -1.04882 0.00003 0.00147 -0.00070 0.00077 -1.04805 D26 1.04579 0.00001 0.00096 -0.00035 0.00061 1.04640 D27 3.14015 0.00000 0.00123 -0.00071 0.00051 3.14066 D28 1.04747 -0.00001 0.00073 -0.00110 -0.00037 1.04710 D29 -3.14090 -0.00002 0.00054 -0.00099 -0.00044 -3.14134 D30 -1.04694 -0.00001 0.00067 -0.00108 -0.00041 -1.04735 D31 -1.04729 0.00002 0.00086 -0.00110 -0.00024 -1.04753 D32 1.04753 0.00001 0.00067 -0.00098 -0.00032 1.04721 D33 3.14149 0.00001 0.00079 -0.00108 -0.00028 3.14121 D34 -3.14147 0.00000 0.00084 -0.00110 -0.00026 3.14146 D35 -1.04665 -0.00001 0.00064 -0.00098 -0.00033 -1.04698 D36 1.04731 -0.00001 0.00077 -0.00107 -0.00030 1.04701 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.009031 0.001800 NO RMS Displacement 0.002310 0.001200 NO Predicted change in Energy=-1.186693D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.246044 1.594326 0.013348 2 1 0 -2.598895 1.078195 0.906370 3 1 0 -2.599091 2.625717 0.013740 4 1 0 -2.599128 1.078863 -0.879984 5 6 0 -0.233640 2.305681 1.246028 6 1 0 -0.602302 1.784430 2.129662 7 1 0 0.856456 2.300033 1.236757 8 1 0 -0.601905 3.331710 1.236750 9 6 0 -0.233605 0.171458 0.013238 10 1 0 -0.603039 -0.333321 -0.879615 11 1 0 0.856484 0.182574 0.012219 12 1 0 -0.601659 -0.332841 0.906900 13 7 0 -0.736781 1.594441 0.013458 14 6 0 -0.233390 2.306077 -1.218828 15 1 0 -0.601976 3.331992 -1.209460 16 1 0 0.856736 2.300429 -1.209342 17 1 0 -0.601664 1.784801 -2.102620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090130 0.000000 3 H 1.090142 1.786509 0.000000 4 H 1.090144 1.786354 1.786477 0.000000 5 C 2.464810 2.686358 2.686320 3.408891 0.000000 6 H 2.686412 2.445730 3.028540 3.680096 1.090148 7 H 3.408850 3.679877 3.680034 4.232365 1.090151 8 H 2.686709 3.029101 2.446003 3.680324 1.090156 9 C 2.464642 2.685973 3.408652 2.686434 2.464686 10 H 2.685642 3.027468 3.679431 2.445125 3.408686 11 H 3.408625 3.679849 4.232015 3.679758 2.686678 12 H 2.686337 2.445398 3.679746 3.029149 2.685561 13 N 1.509263 2.128679 2.128786 2.128943 1.509384 14 C 2.464878 3.408779 2.686622 2.686557 2.464856 15 H 2.686578 3.680221 2.446121 3.028822 2.686709 16 H 3.408928 4.232195 3.680283 3.680176 2.686594 17 H 2.686556 3.679979 3.029164 2.446027 3.408841 6 7 8 9 10 6 H 0.000000 7 H 1.786365 0.000000 8 H 1.786439 1.786386 0.000000 9 C 2.686422 2.686273 3.408785 0.000000 10 H 3.679758 3.680178 4.232192 1.090170 0.000000 11 H 3.029450 2.446043 3.680140 1.090147 1.786540 12 H 2.444991 3.027694 3.679365 1.090143 1.786516 13 N 2.128967 2.129020 2.129023 1.509326 2.128787 14 C 3.408899 2.686577 2.686557 2.464667 2.686657 15 H 3.680310 3.029182 2.446209 3.408763 3.680125 16 H 3.680216 2.446099 3.028950 2.686273 3.029241 17 H 4.232281 3.680083 3.680260 2.686112 2.445850 11 12 13 14 15 11 H 0.000000 12 H 1.786698 0.000000 13 N 2.128817 2.128594 0.000000 14 C 2.685622 3.408552 1.509422 0.000000 15 H 3.679462 4.232018 2.129034 1.090159 0.000000 16 H 2.444897 3.679607 2.129073 1.090182 1.786607 17 H 3.027519 3.679893 2.128914 1.090157 1.786487 16 17 16 H 0.000000 17 H 1.786267 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664399 1.184061 0.659341 2 1 0 -1.658131 1.314908 0.230668 3 1 0 -0.741281 0.994631 1.730142 4 1 0 -0.060085 2.073404 0.479654 5 6 0 -0.826810 -1.239562 0.241054 6 1 0 -1.819495 -1.090012 -0.183956 7 1 0 -0.339041 -2.088179 -0.238903 8 1 0 -0.902150 -1.410526 1.315082 9 6 0 0.112820 0.248647 -1.484346 10 1 0 0.710325 1.145782 -1.647462 11 1 0 0.594486 -0.611045 -1.950548 12 1 0 -0.887272 0.385799 -1.895950 13 7 0 -0.000046 0.000049 0.000082 14 6 0 1.378425 -0.193182 0.583894 15 1 0 1.286253 -0.371761 1.655369 16 1 0 1.849427 -1.049787 0.101317 17 1 0 1.967073 0.706652 0.404351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6180846 4.6179476 4.6173983 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0977019463 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ds5517\YEAR 2\2ndyrlab\dori_Nionic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.959555 -0.028983 0.172739 -0.220397 Ang= -32.70 deg. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181268503 A.U. after 7 cycles NFock= 7 Conv=0.13D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092197 -0.000004433 0.000031963 2 1 -0.000020883 0.000004564 0.000037129 3 1 0.000003296 0.000012660 -0.000012713 4 1 0.000024359 -0.000002976 -0.000022093 5 6 0.000008275 -0.000015810 0.000063441 6 1 -0.000009485 -0.000008148 0.000012715 7 1 0.000003895 -0.000015346 -0.000016081 8 1 -0.000027415 0.000048474 -0.000044577 9 6 -0.000030249 -0.000072500 0.000002190 10 1 0.000029666 0.000002860 -0.000017663 11 1 -0.000009085 -0.000028980 0.000011523 12 1 0.000017985 -0.000020188 0.000016277 13 7 0.000111736 0.000070255 -0.000124796 14 6 0.000022582 -0.000026960 -0.000048646 15 1 0.000014894 0.000018569 0.000015554 16 1 -0.000008672 0.000045643 0.000053439 17 1 -0.000038702 -0.000007682 0.000042337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124796 RMS 0.000039172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114783 RMS 0.000026488 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 5.74D-06 DEPred=-1.19D-06 R=-4.84D+00 Trust test=-4.84D+00 RLast= 1.96D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00231 0.00317 0.00750 0.04838 Eigenvalues --- 0.04932 0.05023 0.05802 0.05814 0.05822 Eigenvalues --- 0.05824 0.05828 0.06002 0.06167 0.06478 Eigenvalues --- 0.12214 0.14008 0.14569 0.14951 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16227 0.16438 0.18689 0.28420 Eigenvalues --- 0.28530 0.29284 0.31937 0.36981 0.37215 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37273 0.37712 0.37990 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.56435601D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.75707 0.02522 0.25145 -0.03947 0.00572 Iteration 1 RMS(Cart)= 0.00109244 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06005 0.00004 0.00004 0.00001 0.00006 2.06010 R2 2.06007 0.00001 0.00006 -0.00008 -0.00001 2.06005 R3 2.06007 0.00001 0.00004 -0.00005 0.00000 2.06007 R4 2.85209 0.00009 0.00005 0.00023 0.00028 2.85237 R5 2.06008 0.00002 0.00005 -0.00004 0.00000 2.06009 R6 2.06009 0.00001 0.00002 -0.00003 -0.00001 2.06008 R7 2.06010 0.00005 0.00005 0.00004 0.00009 2.06019 R8 2.85232 0.00001 0.00001 0.00004 0.00006 2.85238 R9 2.06012 0.00000 0.00002 -0.00003 -0.00001 2.06011 R10 2.06008 -0.00001 0.00003 -0.00007 -0.00004 2.06004 R11 2.06007 0.00002 0.00002 -0.00001 0.00001 2.06008 R12 2.85221 0.00011 0.00003 0.00034 0.00037 2.85258 R13 2.85240 -0.00004 -0.00033 0.00022 -0.00011 2.85229 R14 2.06010 0.00001 0.00009 -0.00010 -0.00001 2.06009 R15 2.06014 -0.00001 0.00008 -0.00014 -0.00006 2.06008 R16 2.06010 -0.00002 0.00009 -0.00017 -0.00008 2.06002 A1 1.92072 0.00000 -0.00011 0.00020 0.00009 1.92081 A2 1.92047 0.00002 0.00000 0.00021 0.00021 1.92068 A3 1.90039 0.00002 0.00018 -0.00014 0.00004 1.90043 A4 1.92065 0.00001 -0.00017 0.00027 0.00011 1.92075 A5 1.90052 -0.00001 0.00019 -0.00039 -0.00020 1.90032 A6 1.90073 -0.00004 -0.00009 -0.00017 -0.00026 1.90047 A7 1.92045 0.00001 -0.00001 0.00019 0.00018 1.92063 A8 1.92056 0.00003 0.00001 0.00021 0.00022 1.92078 A9 1.90062 0.00002 0.00002 0.00006 0.00008 1.90070 A10 1.92048 0.00003 -0.00002 0.00016 0.00014 1.92062 A11 1.90069 -0.00003 -0.00005 -0.00017 -0.00022 1.90047 A12 1.90069 -0.00006 0.00004 -0.00045 -0.00041 1.90028 A13 1.92071 -0.00002 -0.00010 -0.00001 -0.00011 1.92060 A14 1.92067 0.00000 0.00000 0.00016 0.00016 1.92083 A15 1.90042 0.00000 0.00010 -0.00018 -0.00008 1.90034 A16 1.92100 -0.00003 -0.00005 -0.00009 -0.00014 1.92086 A17 1.90048 0.00003 -0.00009 0.00016 0.00007 1.90055 A18 1.90018 0.00003 0.00015 -0.00005 0.00010 1.90028 A19 1.91074 -0.00001 -0.00012 -0.00009 -0.00021 1.91054 A20 1.91060 -0.00001 -0.00006 0.00000 -0.00006 1.91055 A21 1.91078 0.00001 0.00002 0.00000 0.00002 1.91081 A22 1.91054 0.00002 -0.00013 0.00033 0.00019 1.91073 A23 1.91065 -0.00002 0.00015 -0.00035 -0.00021 1.91044 A24 1.91048 0.00002 0.00014 0.00012 0.00026 1.91074 A25 1.90065 0.00000 0.00017 -0.00027 -0.00010 1.90055 A26 1.90068 -0.00002 0.00021 -0.00032 -0.00011 1.90058 A27 1.90049 -0.00006 0.00025 -0.00053 -0.00028 1.90021 A28 1.92078 -0.00001 -0.00026 0.00009 -0.00017 1.92062 A29 1.92063 0.00003 -0.00018 0.00030 0.00012 1.92075 A30 1.92024 0.00006 -0.00017 0.00070 0.00053 1.92077 D1 -1.04738 0.00000 0.00059 0.00140 0.00200 -1.04538 D2 1.04695 0.00001 0.00032 0.00175 0.00207 1.04902 D3 3.14124 0.00003 0.00047 0.00189 0.00236 -3.13958 D4 1.04704 0.00000 0.00068 0.00134 0.00201 1.04905 D5 3.14137 0.00001 0.00041 0.00168 0.00209 -3.13973 D6 -1.04753 0.00003 0.00056 0.00182 0.00238 -1.04515 D7 3.14157 -0.00002 0.00053 0.00134 0.00187 -3.13974 D8 -1.04728 -0.00001 0.00026 0.00168 0.00194 -1.04534 D9 1.04700 0.00001 0.00041 0.00182 0.00224 1.04924 D10 1.04698 0.00000 -0.00150 0.00030 -0.00120 1.04579 D11 -1.04739 0.00001 -0.00128 0.00016 -0.00111 -1.04850 D12 -3.14155 -0.00001 -0.00145 0.00003 -0.00142 3.14022 D13 3.14131 0.00000 -0.00152 0.00046 -0.00106 3.14025 D14 1.04694 0.00001 -0.00130 0.00032 -0.00098 1.04596 D15 -1.04722 -0.00001 -0.00148 0.00019 -0.00129 -1.04851 D16 -1.04748 -0.00001 -0.00155 0.00028 -0.00126 -1.04874 D17 3.14134 0.00000 -0.00133 0.00014 -0.00118 3.14015 D18 1.04717 -0.00002 -0.00150 0.00001 -0.00149 1.04568 D19 1.04613 0.00002 0.00081 0.00101 0.00183 1.04795 D20 3.14058 0.00001 0.00055 0.00110 0.00165 -3.14095 D21 -1.04834 0.00001 0.00073 0.00094 0.00168 -1.04667 D22 3.14053 0.00001 0.00070 0.00099 0.00169 -3.14097 D23 -1.04821 0.00000 0.00043 0.00108 0.00151 -1.04669 D24 1.04606 0.00000 0.00061 0.00092 0.00154 1.04759 D25 -1.04805 0.00000 0.00067 0.00095 0.00162 -1.04643 D26 1.04640 0.00000 0.00041 0.00104 0.00145 1.04785 D27 3.14066 -0.00001 0.00059 0.00088 0.00147 -3.14105 D28 1.04710 0.00000 0.00052 -0.00108 -0.00056 1.04653 D29 -3.14134 -0.00003 0.00043 -0.00132 -0.00089 3.14096 D30 -1.04735 0.00000 0.00049 -0.00098 -0.00048 -1.04783 D31 -1.04753 0.00002 0.00057 -0.00076 -0.00019 -1.04773 D32 1.04721 -0.00001 0.00047 -0.00099 -0.00052 1.04669 D33 3.14121 0.00002 0.00054 -0.00065 -0.00012 3.14110 D34 3.14146 0.00000 0.00056 -0.00102 -0.00046 3.14099 D35 -1.04698 -0.00003 0.00046 -0.00125 -0.00079 -1.04777 D36 1.04701 0.00000 0.00053 -0.00091 -0.00038 1.04663 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.003334 0.001800 NO RMS Displacement 0.001092 0.001200 YES Predicted change in Energy=-3.738109D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.246084 1.594252 0.013672 2 1 0 -2.598759 1.079884 0.907816 3 1 0 -2.598910 2.625709 0.012102 4 1 0 -2.599138 1.077098 -0.878691 5 6 0 -0.233486 2.305618 1.245956 6 1 0 -0.602995 1.785083 2.129661 7 1 0 0.856604 2.298998 1.236939 8 1 0 -0.601003 3.331956 1.235692 9 6 0 -0.233537 0.171141 0.012902 10 1 0 -0.601742 -0.332906 -0.880864 11 1 0 0.856534 0.182102 0.013338 12 1 0 -0.602712 -0.333792 0.905750 13 7 0 -0.736674 1.594346 0.013387 14 6 0 -0.233582 2.306420 -1.218697 15 1 0 -0.602662 3.332151 -1.209037 16 1 0 0.856512 2.301476 -1.208918 17 1 0 -0.601807 1.785027 -2.102388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090159 0.000000 3 H 1.090134 1.786583 0.000000 4 H 1.090142 1.786510 1.786535 0.000000 5 C 2.464774 2.685382 2.687021 3.408768 0.000000 6 H 2.685808 2.444030 3.028925 3.679133 1.090150 7 H 3.408771 3.678871 3.680698 4.232149 1.090147 8 H 2.686864 3.028260 2.446956 3.680699 1.090204 9 C 2.464871 2.687184 3.408796 2.685473 2.465038 10 H 2.686632 3.030417 3.679602 2.444936 3.408927 11 H 3.408871 3.680373 4.232175 3.679457 2.686412 12 H 2.685857 2.445953 3.679954 3.026642 2.686736 13 N 1.509409 2.128857 2.128763 2.128878 1.509415 14 C 2.464971 3.408887 2.685440 2.687507 2.464654 15 H 2.686289 3.679426 2.444432 3.029903 2.686458 16 H 3.408958 4.232227 3.679125 3.680987 2.685986 17 H 2.686587 3.680540 3.027579 2.447024 3.408531 6 7 8 9 10 6 H 0.000000 7 H 1.786474 0.000000 8 H 1.786618 1.786511 0.000000 9 C 2.687374 2.685972 3.408959 0.000000 10 H 3.680916 3.679508 4.232142 1.090163 0.000000 11 H 3.029619 2.445086 3.679693 1.090125 1.786449 12 H 2.446955 3.028344 3.680567 1.090150 1.786615 13 N 2.129054 2.128885 2.128786 1.509522 2.128894 14 C 3.408777 2.686766 2.685284 2.465006 2.686209 15 H 3.679718 3.029796 2.444729 3.409014 3.679721 16 H 3.680072 2.445858 3.026938 2.686889 3.028876 17 H 4.232050 3.679978 3.679099 2.686020 2.444946 11 12 13 14 15 11 H 0.000000 12 H 1.786601 0.000000 13 N 2.129024 2.128843 0.000000 14 C 2.686818 3.408849 1.509365 0.000000 15 H 3.680525 4.232194 2.128908 1.090155 0.000000 16 H 2.446560 3.680461 2.128921 1.090149 1.786472 17 H 3.028601 3.679442 2.128627 1.090115 1.786525 16 17 16 H 0.000000 17 H 1.786534 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.485567 1.224768 0.736538 2 1 0 1.103965 1.819112 0.063643 3 1 0 -0.377423 1.805768 1.062238 4 1 0 1.070675 0.908391 1.600229 5 6 0 -0.810272 0.423484 -1.200950 6 1 0 -0.180833 1.024400 -1.857558 7 1 0 -1.154779 -0.467469 -1.726248 8 1 0 -1.663867 1.010506 -0.861356 9 6 0 1.185475 -0.816280 -0.455032 10 1 0 1.763020 -1.117324 0.419193 11 1 0 0.824522 -1.697364 -0.985860 12 1 0 1.800222 -0.206505 -1.117367 13 7 0 0.000020 -0.000034 0.000047 14 6 0 -0.860734 -0.831957 0.919389 15 1 0 -1.712850 -0.233688 1.242517 16 1 0 -1.206450 -1.712857 0.378167 17 1 0 -0.266559 -1.132822 1.782400 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6180003 4.6175161 4.6170199 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0920333177 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ds5517\YEAR 2\2ndyrlab\dori_Nionic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.616914 -0.058024 0.514516 0.592726 Ang=-103.82 deg. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181283028 A.U. after 7 cycles NFock= 7 Conv=0.11D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066114 -0.000028083 -0.000045552 2 1 -0.000023845 -0.000031958 -0.000010498 3 1 -0.000047383 0.000037136 0.000012991 4 1 -0.000043604 0.000044504 -0.000013761 5 6 -0.000053232 0.000093996 0.000050181 6 1 0.000012941 -0.000026378 -0.000003949 7 1 0.000011562 -0.000008148 -0.000035763 8 1 0.000051625 -0.000044209 0.000033152 9 6 -0.000037779 0.000023148 0.000060674 10 1 -0.000005199 -0.000005967 -0.000017050 11 1 0.000018201 0.000009644 -0.000029729 12 1 -0.000011848 -0.000005246 0.000016232 13 7 0.000073740 0.000020308 -0.000002300 14 6 0.000004138 -0.000037760 0.000037094 15 1 -0.000013675 -0.000009721 0.000011458 16 1 0.000001622 -0.000043127 -0.000004496 17 1 -0.000003377 0.000011861 -0.000058683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093996 RMS 0.000034688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072667 RMS 0.000025744 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.45D-05 DEPred=-3.74D-07 R= 3.89D+01 TightC=F SS= 1.41D+00 RLast= 9.01D-03 DXNew= 4.2426D-01 2.7042D-02 Trust test= 3.89D+01 RLast= 9.01D-03 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 1 1 0 Eigenvalues --- 0.00233 0.00268 0.00607 0.00848 0.04903 Eigenvalues --- 0.04936 0.05222 0.05778 0.05824 0.05826 Eigenvalues --- 0.05843 0.05901 0.06144 0.06213 0.06559 Eigenvalues --- 0.11626 0.13641 0.14647 0.14751 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16193 0.16467 0.17791 0.19968 0.28362 Eigenvalues --- 0.29516 0.30336 0.32133 0.37096 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37245 0.37265 0.37648 0.38867 0.39823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.29512790D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.41094 0.45047 0.08175 0.05261 0.00422 Iteration 1 RMS(Cart)= 0.00094091 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06010 0.00002 -0.00002 0.00004 0.00002 2.06013 R2 2.06005 0.00004 0.00004 0.00000 0.00004 2.06010 R3 2.06007 0.00001 0.00002 -0.00001 0.00001 2.06008 R4 2.85237 0.00005 -0.00013 0.00021 0.00008 2.85245 R5 2.06009 0.00000 0.00001 -0.00001 0.00001 2.06009 R6 2.06008 0.00001 0.00002 -0.00001 0.00001 2.06009 R7 2.06019 -0.00005 -0.00003 -0.00002 -0.00005 2.06014 R8 2.85238 0.00005 0.00000 0.00005 0.00005 2.85243 R9 2.06011 0.00001 0.00002 -0.00001 0.00001 2.06012 R10 2.06004 0.00002 0.00004 -0.00002 0.00002 2.06006 R11 2.06008 0.00002 0.00001 0.00002 0.00002 2.06011 R12 2.85258 -0.00003 -0.00019 0.00017 -0.00002 2.85257 R13 2.85229 -0.00003 -0.00008 0.00010 0.00002 2.85230 R14 2.06009 0.00000 0.00004 -0.00005 -0.00001 2.06009 R15 2.06008 0.00000 0.00007 -0.00008 -0.00001 2.06008 R16 2.06002 0.00004 0.00009 -0.00006 0.00003 2.06005 A1 1.92081 -0.00002 -0.00010 0.00009 -0.00001 1.92080 A2 1.92068 -0.00003 -0.00013 0.00006 -0.00007 1.92061 A3 1.90043 0.00001 0.00004 -0.00002 0.00002 1.90044 A4 1.92075 -0.00005 -0.00012 0.00000 -0.00012 1.92063 A5 1.90032 0.00005 0.00016 -0.00002 0.00014 1.90046 A6 1.90047 0.00005 0.00016 -0.00012 0.00005 1.90052 A7 1.92063 0.00002 -0.00013 0.00016 0.00004 1.92066 A8 1.92078 -0.00001 -0.00012 0.00018 0.00006 1.92084 A9 1.90070 -0.00002 -0.00003 -0.00001 -0.00005 1.90065 A10 1.92062 -0.00001 -0.00011 0.00010 -0.00002 1.92060 A11 1.90047 -0.00006 0.00014 -0.00034 -0.00021 1.90026 A12 1.90028 0.00007 0.00027 -0.00010 0.00017 1.90044 A13 1.92060 0.00000 0.00002 -0.00008 -0.00006 1.92054 A14 1.92083 0.00000 -0.00009 0.00013 0.00004 1.92087 A15 1.90034 0.00001 0.00009 -0.00009 0.00000 1.90034 A16 1.92086 0.00002 0.00005 0.00001 0.00006 1.92092 A17 1.90055 -0.00003 -0.00005 -0.00003 -0.00008 1.90048 A18 1.90028 0.00000 -0.00002 0.00006 0.00003 1.90031 A19 1.91054 0.00003 0.00012 -0.00001 0.00011 1.91064 A20 1.91055 0.00001 0.00003 -0.00004 -0.00001 1.91053 A21 1.91081 -0.00003 -0.00003 0.00001 -0.00002 1.91078 A22 1.91073 -0.00003 -0.00015 0.00006 -0.00009 1.91064 A23 1.91044 0.00002 0.00016 -0.00011 0.00005 1.91049 A24 1.91074 0.00000 -0.00012 0.00009 -0.00004 1.91071 A25 1.90055 -0.00003 0.00010 -0.00018 -0.00008 1.90048 A26 1.90058 -0.00002 0.00014 -0.00023 -0.00009 1.90049 A27 1.90021 0.00006 0.00025 -0.00016 0.00009 1.90030 A28 1.92062 0.00003 0.00003 0.00005 0.00008 1.92069 A29 1.92075 -0.00002 -0.00013 0.00011 -0.00002 1.92073 A30 1.92077 -0.00002 -0.00038 0.00040 0.00002 1.92079 D1 -1.04538 -0.00001 -0.00131 -0.00118 -0.00250 -1.04787 D2 1.04902 -0.00003 -0.00140 -0.00114 -0.00255 1.04648 D3 -3.13958 -0.00003 -0.00156 -0.00105 -0.00261 3.14099 D4 1.04905 0.00000 -0.00131 -0.00110 -0.00242 1.04664 D5 -3.13973 -0.00002 -0.00141 -0.00106 -0.00247 3.14099 D6 -1.04515 -0.00002 -0.00156 -0.00097 -0.00253 -1.04768 D7 -3.13974 0.00000 -0.00127 -0.00118 -0.00245 3.14099 D8 -1.04534 -0.00002 -0.00137 -0.00114 -0.00250 -1.04784 D9 1.04924 -0.00003 -0.00152 -0.00105 -0.00257 1.04667 D10 1.04579 0.00002 0.00085 -0.00053 0.00032 1.04611 D11 -1.04850 0.00002 0.00084 -0.00052 0.00032 -1.04818 D12 3.14022 0.00002 0.00098 -0.00060 0.00039 3.14060 D13 3.14025 0.00001 0.00076 -0.00055 0.00021 3.14046 D14 1.04596 0.00000 0.00075 -0.00053 0.00022 1.04618 D15 -1.04851 0.00000 0.00089 -0.00061 0.00028 -1.04823 D16 -1.04874 0.00000 0.00086 -0.00069 0.00017 -1.04857 D17 3.14015 -0.00001 0.00085 -0.00067 0.00018 3.14033 D18 1.04568 0.00000 0.00099 -0.00075 0.00024 1.04592 D19 1.04795 -0.00001 -0.00093 0.00029 -0.00064 1.04731 D20 -3.14095 0.00001 -0.00086 0.00029 -0.00057 -3.14152 D21 -1.04667 0.00001 -0.00083 0.00025 -0.00058 -1.04725 D22 -3.14097 -0.00003 -0.00088 0.00013 -0.00075 3.14146 D23 -1.04669 -0.00001 -0.00081 0.00013 -0.00068 -1.04737 D24 1.04759 0.00000 -0.00078 0.00009 -0.00069 1.04690 D25 -1.04643 -0.00002 -0.00086 0.00015 -0.00071 -1.04714 D26 1.04785 0.00000 -0.00079 0.00015 -0.00064 1.04721 D27 -3.14105 0.00000 -0.00076 0.00011 -0.00065 3.14149 D28 1.04653 0.00002 0.00048 -0.00014 0.00034 1.04687 D29 3.14096 0.00002 0.00065 -0.00032 0.00033 3.14129 D30 -1.04783 0.00002 0.00043 -0.00007 0.00035 -1.04747 D31 -1.04773 -0.00002 0.00026 -0.00007 0.00019 -1.04754 D32 1.04669 -0.00001 0.00043 -0.00025 0.00018 1.04688 D33 3.14110 -0.00001 0.00021 0.00000 0.00021 3.14130 D34 3.14099 0.00001 0.00042 -0.00013 0.00029 3.14128 D35 -1.04777 0.00002 0.00059 -0.00031 0.00028 -1.04749 D36 1.04663 0.00001 0.00037 -0.00006 0.00030 1.04694 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.004043 0.001800 NO RMS Displacement 0.000941 0.001200 YES Predicted change in Energy=-2.534214D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.246149 1.594256 0.013516 2 1 0 -2.598937 1.077778 0.906414 3 1 0 -2.599158 2.625674 0.014241 4 1 0 -2.599130 1.079152 -0.880068 5 6 0 -0.233517 2.305856 1.245908 6 1 0 -0.602816 1.785237 2.129656 7 1 0 0.856575 2.299290 1.236616 8 1 0 -0.601061 3.332158 1.235728 9 6 0 -0.233533 0.171211 0.013268 10 1 0 -0.602162 -0.333217 -0.880115 11 1 0 0.856548 0.182277 0.013056 12 1 0 -0.602195 -0.333373 0.906539 13 7 0 -0.736696 1.594397 0.013409 14 6 0 -0.233511 2.306170 -1.218822 15 1 0 -0.602389 3.331971 -1.209224 16 1 0 0.856578 2.300931 -1.209021 17 1 0 -0.601886 1.784794 -2.102481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090172 0.000000 3 H 1.090156 1.786604 0.000000 4 H 1.090147 1.786483 1.786483 0.000000 5 C 2.464925 2.686754 2.686177 3.408916 0.000000 6 H 2.686088 2.445673 3.027655 3.679982 1.090155 7 H 3.408804 3.679903 3.680057 4.232138 1.090151 8 H 2.687084 3.030212 2.446127 3.680341 1.090179 9 C 2.464889 2.686021 3.408896 2.686719 2.464976 10 H 2.686340 3.028151 3.680069 2.445950 3.408897 11 H 3.408873 3.679726 4.232269 3.680186 2.686588 12 H 2.686229 2.445061 3.679676 3.029017 2.686378 13 N 1.509453 2.128919 2.128920 2.128953 1.509443 14 C 2.464993 3.408931 2.686785 2.686351 2.464730 15 H 2.686390 3.680151 2.445978 3.028285 2.686383 16 H 3.408944 4.232227 3.680209 3.680064 2.686076 17 H 2.686512 3.679882 3.029305 2.445651 3.408652 6 7 8 9 10 6 H 0.000000 7 H 1.786503 0.000000 8 H 1.786638 1.786483 0.000000 9 C 2.687108 2.685821 3.408969 0.000000 10 H 3.680567 3.679478 4.232230 1.090169 0.000000 11 H 3.029723 2.445168 3.679851 1.090137 1.786428 12 H 2.446329 3.027850 3.680283 1.090161 1.786654 13 N 2.129048 2.128761 2.128914 1.509513 2.128892 14 C 3.408822 2.686543 2.685621 2.464974 2.686446 15 H 3.679743 3.029380 2.444952 3.408951 3.679935 16 H 3.680019 2.445638 3.027365 2.686641 3.029000 17 H 4.232138 3.679862 3.679399 2.686211 2.445435 11 12 13 14 15 11 H 0.000000 12 H 1.786656 0.000000 13 N 2.128969 2.128866 0.000000 14 C 2.686388 3.408853 1.509374 0.000000 15 H 3.680087 4.232163 2.128857 1.090152 0.000000 16 H 2.445847 3.680105 2.128860 1.090146 1.786513 17 H 3.028298 3.679788 2.128712 1.090131 1.786524 16 17 16 H 0.000000 17 H 1.786557 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.928279 1.156588 0.281256 2 1 0 1.582096 1.301552 -0.578968 3 1 0 0.332726 2.053307 0.453454 4 1 0 1.521190 0.926117 1.166558 5 6 0 -0.828606 0.305992 -1.223968 6 1 0 -0.161680 0.459167 -2.072605 7 1 0 -1.494044 -0.535248 -1.418741 8 1 0 -1.411555 1.208446 -1.038937 9 6 0 0.811909 -1.249441 -0.241394 10 1 0 1.406038 -1.461400 0.647736 11 1 0 0.132890 -2.078057 -0.443205 12 1 0 1.466128 -1.085015 -1.097789 13 7 0 -0.000003 0.000013 0.000047 14 6 0 -0.911556 -0.213148 1.184041 15 1 0 -1.492627 0.694190 1.349945 16 1 0 -1.577397 -1.049558 0.970753 17 1 0 -0.303904 -0.433540 2.061864 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177787 4.6173684 4.6170878 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0899240054 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ds5517\YEAR 2\2ndyrlab\dori_Nionic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973915 0.153750 -0.054743 0.157648 Ang= 26.23 deg. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181281072 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059975 0.000000790 -0.000013089 2 1 -0.000019182 0.000021083 0.000011531 3 1 -0.000021021 0.000023871 0.000022093 4 1 0.000020676 -0.000014770 0.000004761 5 6 0.000053397 -0.000017335 -0.000053734 6 1 -0.000030965 -0.000009330 0.000011515 7 1 0.000011166 0.000006376 0.000015926 8 1 -0.000005434 -0.000009025 0.000020231 9 6 -0.000060576 0.000007144 -0.000027116 10 1 -0.000014299 -0.000007510 0.000015422 11 1 0.000033761 0.000014314 0.000003860 12 1 0.000039400 -0.000012744 0.000010728 13 7 -0.000032310 0.000042405 0.000022510 14 6 -0.000001291 -0.000031564 -0.000026367 15 1 -0.000005137 0.000001430 0.000009863 16 1 -0.000010084 -0.000038021 0.000022144 17 1 -0.000018074 0.000022884 -0.000050278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060576 RMS 0.000025731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071092 RMS 0.000021456 Search for a local minimum. Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 1.96D-06 DEPred=-2.53D-07 R=-7.72D+00 Trust test=-7.72D+00 RLast= 7.89D-03 DXMaxT set to 1.26D-01 ITU= -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00179 0.00366 0.00647 0.00860 0.04856 Eigenvalues --- 0.04981 0.05058 0.05407 0.05824 0.05826 Eigenvalues --- 0.05846 0.05972 0.06155 0.06202 0.07002 Eigenvalues --- 0.10428 0.13783 0.14671 0.14825 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16189 Eigenvalues --- 0.16574 0.16886 0.18792 0.22336 0.28533 Eigenvalues --- 0.29410 0.30056 0.34936 0.37067 0.37224 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37272 0.37377 0.37910 0.38848 0.40711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.74962911D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.30099 0.12780 0.53419 -0.02483 0.06185 Iteration 1 RMS(Cart)= 0.00067015 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06013 0.00000 -0.00003 0.00008 0.00005 2.06018 R2 2.06010 0.00003 0.00001 0.00004 0.00005 2.06014 R3 2.06008 0.00000 0.00002 -0.00002 0.00000 2.06008 R4 2.85245 -0.00004 -0.00014 0.00027 0.00013 2.85258 R5 2.06009 0.00003 0.00001 0.00003 0.00004 2.06013 R6 2.06009 0.00001 0.00002 -0.00001 0.00001 2.06010 R7 2.06014 0.00000 0.00001 -0.00001 0.00000 2.06014 R8 2.85243 -0.00001 -0.00001 0.00005 0.00004 2.85248 R9 2.06012 -0.00001 0.00002 -0.00002 -0.00001 2.06011 R10 2.06006 0.00004 0.00003 0.00001 0.00004 2.06010 R11 2.06011 0.00000 -0.00001 0.00003 0.00002 2.06013 R12 2.85257 0.00000 -0.00013 0.00030 0.00017 2.85273 R13 2.85230 0.00000 -0.00013 0.00016 0.00003 2.85233 R14 2.06009 0.00000 0.00005 -0.00007 -0.00001 2.06007 R15 2.06008 -0.00001 0.00008 -0.00014 -0.00006 2.06002 R16 2.06005 0.00003 0.00007 -0.00006 0.00001 2.06006 A1 1.92080 -0.00003 -0.00006 0.00002 -0.00004 1.92076 A2 1.92061 0.00000 -0.00006 0.00012 0.00005 1.92067 A3 1.90044 0.00003 -0.00002 0.00010 0.00008 1.90053 A4 1.92063 0.00001 -0.00002 0.00007 0.00005 1.92069 A5 1.90046 0.00002 0.00007 0.00000 0.00007 1.90053 A6 1.90052 -0.00004 0.00009 -0.00031 -0.00022 1.90030 A7 1.92066 0.00000 -0.00011 0.00027 0.00016 1.92082 A8 1.92084 -0.00001 -0.00016 0.00019 0.00003 1.92087 A9 1.90065 -0.00004 -0.00004 -0.00010 -0.00014 1.90051 A10 1.92060 -0.00001 -0.00007 0.00017 0.00010 1.92071 A11 1.90026 0.00004 0.00025 -0.00034 -0.00009 1.90017 A12 1.90044 0.00001 0.00012 -0.00019 -0.00007 1.90038 A13 1.92054 0.00001 0.00008 -0.00012 -0.00005 1.92049 A14 1.92087 -0.00001 -0.00011 0.00024 0.00013 1.92101 A15 1.90034 0.00001 0.00007 -0.00005 0.00002 1.90036 A16 1.92092 -0.00002 0.00004 -0.00017 -0.00013 1.92079 A17 1.90048 -0.00004 -0.00001 -0.00014 -0.00015 1.90033 A18 1.90031 0.00004 -0.00007 0.00025 0.00017 1.90049 A19 1.91064 -0.00001 0.00002 -0.00004 -0.00002 1.91062 A20 1.91053 0.00003 0.00004 0.00001 0.00004 1.91058 A21 1.91078 -0.00001 0.00001 -0.00002 -0.00001 1.91077 A22 1.91064 -0.00002 -0.00007 0.00003 -0.00004 1.91060 A23 1.91049 0.00003 0.00011 -0.00009 0.00002 1.91051 A24 1.91071 -0.00002 -0.00010 0.00010 0.00000 1.91071 A25 1.90048 -0.00002 0.00018 -0.00038 -0.00019 1.90028 A26 1.90049 -0.00007 0.00020 -0.00056 -0.00036 1.90012 A27 1.90030 0.00007 0.00017 -0.00007 0.00010 1.90040 A28 1.92069 0.00003 -0.00005 0.00011 0.00006 1.92075 A29 1.92073 -0.00002 -0.00012 0.00016 0.00004 1.92076 A30 1.92079 0.00000 -0.00037 0.00072 0.00035 1.92114 D1 -1.04787 0.00002 0.00083 -0.00083 0.00000 -1.04787 D2 1.04648 0.00000 0.00078 -0.00081 -0.00003 1.04645 D3 3.14099 -0.00001 0.00069 -0.00069 -0.00001 3.14099 D4 1.04664 0.00001 0.00080 -0.00075 0.00005 1.04668 D5 3.14099 0.00000 0.00074 -0.00073 0.00001 3.14100 D6 -1.04768 -0.00001 0.00065 -0.00061 0.00004 -1.04765 D7 3.14099 0.00002 0.00087 -0.00085 0.00002 3.14101 D8 -1.04784 0.00001 0.00081 -0.00083 -0.00002 -1.04786 D9 1.04667 -0.00001 0.00072 -0.00071 0.00001 1.04668 D10 1.04611 -0.00001 -0.00006 -0.00059 -0.00065 1.04545 D11 -1.04818 -0.00002 -0.00007 -0.00060 -0.00067 -1.04885 D12 3.14060 -0.00001 0.00003 -0.00069 -0.00066 3.13994 D13 3.14046 0.00000 -0.00006 -0.00054 -0.00060 3.13986 D14 1.04618 -0.00002 -0.00007 -0.00054 -0.00062 1.04556 D15 -1.04823 0.00000 0.00003 -0.00063 -0.00061 -1.04884 D16 -1.04857 0.00002 0.00008 -0.00064 -0.00056 -1.04914 D17 3.14033 0.00001 0.00007 -0.00065 -0.00058 3.13975 D18 1.04592 0.00002 0.00017 -0.00074 -0.00057 1.04535 D19 1.04731 0.00000 -0.00037 -0.00109 -0.00146 1.04585 D20 -3.14152 -0.00001 -0.00037 -0.00111 -0.00148 3.14018 D21 -1.04725 0.00000 -0.00034 -0.00114 -0.00148 -1.04873 D22 3.14146 0.00000 -0.00024 -0.00136 -0.00160 3.13986 D23 -1.04737 -0.00001 -0.00024 -0.00138 -0.00162 -1.04899 D24 1.04690 0.00000 -0.00021 -0.00140 -0.00162 1.04528 D25 -1.04714 -0.00002 -0.00024 -0.00150 -0.00174 -1.04888 D26 1.04721 -0.00003 -0.00024 -0.00152 -0.00176 1.04545 D27 3.14149 -0.00001 -0.00021 -0.00155 -0.00176 3.13973 D28 1.04687 0.00001 0.00021 0.00029 0.00050 1.04737 D29 3.14129 0.00000 0.00037 -0.00013 0.00024 3.14153 D30 -1.04747 0.00000 0.00014 0.00037 0.00051 -1.04696 D31 -1.04754 0.00001 0.00011 0.00040 0.00052 -1.04702 D32 1.04688 0.00000 0.00028 -0.00002 0.00026 1.04713 D33 3.14130 0.00000 0.00005 0.00048 0.00052 -3.14136 D34 3.14128 0.00003 0.00020 0.00036 0.00055 -3.14135 D35 -1.04749 0.00001 0.00036 -0.00007 0.00029 -1.04720 D36 1.04694 0.00002 0.00013 0.00043 0.00056 1.04750 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003062 0.001800 NO RMS Displacement 0.000670 0.001200 YES Predicted change in Energy=-1.527871D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.246225 1.594248 0.013375 2 1 0 -2.599166 1.077740 0.906228 3 1 0 -2.599327 2.625662 0.014060 4 1 0 -2.598906 1.079112 -0.880311 5 6 0 -0.233646 2.305854 1.245965 6 1 0 -0.603640 1.785476 2.129590 7 1 0 0.856450 2.298730 1.236994 8 1 0 -0.600773 3.332303 1.235431 9 6 0 -0.233428 0.171173 0.013280 10 1 0 -0.603181 -0.333732 -0.879364 11 1 0 0.856672 0.182461 0.011502 12 1 0 -0.600575 -0.333078 0.907378 13 7 0 -0.736705 1.594412 0.013380 14 6 0 -0.233447 2.306231 -1.218814 15 1 0 -0.602021 3.332129 -1.208773 16 1 0 0.856608 2.300600 -1.208723 17 1 0 -0.602132 1.785243 -2.102579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090199 0.000000 3 H 1.090182 1.786624 0.000000 4 H 1.090149 1.786539 1.786537 0.000000 5 C 2.464981 2.686888 2.686320 3.408871 0.000000 6 H 2.685706 2.445328 3.027235 3.679612 1.090176 7 H 3.408831 3.679878 3.680333 4.232013 1.090156 8 H 2.687335 3.030677 2.446489 3.680458 1.090180 9 C 2.465055 2.686250 3.409105 2.686698 2.465031 10 H 2.685830 3.027300 3.679785 2.445208 3.408958 11 H 3.408975 3.680336 4.232395 3.679718 2.687282 12 H 2.687376 2.446380 3.680648 3.030418 2.685747 13 N 1.509520 2.129058 2.129047 2.128852 1.509465 14 C 2.465052 3.409049 2.686895 2.686224 2.464779 15 H 2.686500 3.680229 2.446150 3.028452 2.686016 16 H 3.408816 4.232112 3.680265 3.679736 2.685921 17 H 2.686407 3.679894 3.029068 2.445335 3.408748 6 7 8 9 10 6 H 0.000000 7 H 1.786623 0.000000 8 H 1.786674 1.786553 0.000000 9 C 2.687341 2.685482 3.409009 0.000000 10 H 3.680333 3.679586 4.232278 1.090165 0.000000 11 H 3.031248 2.445491 3.680170 1.090159 1.786412 12 H 2.445829 3.026216 3.680032 1.090172 1.786744 13 N 2.128981 2.128718 2.128885 1.509602 2.128980 14 C 3.408818 2.686806 2.685343 2.465062 2.687254 15 H 3.679241 3.029328 2.444204 3.408948 3.680632 16 H 3.679947 2.445718 3.026922 2.686248 3.029713 17 H 4.232169 3.680201 3.679090 2.686638 2.446693 11 12 13 14 15 11 H 0.000000 12 H 1.786601 0.000000 13 N 2.128956 2.129079 0.000000 14 C 2.685597 3.409021 1.509389 0.000000 15 H 3.679302 4.232238 2.128723 1.090144 0.000000 16 H 2.444475 3.679337 2.128587 1.090116 1.786519 17 H 3.027599 3.680642 2.128804 1.090137 1.786546 16 17 16 H 0.000000 17 H 1.786755 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720822 1.324726 0.065045 2 1 0 1.373533 1.414406 -0.803551 3 1 0 -0.016147 2.128075 0.063334 4 1 0 1.310748 1.360733 0.981078 5 6 0 -0.822434 -0.063774 -1.264076 6 1 0 -0.158500 0.038740 -2.122660 7 1 0 -1.336935 -1.024136 -1.301925 8 1 0 -1.548735 0.749168 -1.253898 9 6 0 1.009297 -1.122551 0.000888 10 1 0 1.598426 -1.066633 0.916453 11 1 0 0.478875 -2.073889 -0.044437 12 1 0 1.658071 -1.014501 -0.868534 13 7 0 -0.000015 0.000029 0.000061 14 6 0 -0.907648 -0.138407 1.198098 15 1 0 -1.632067 0.676164 1.187794 16 1 0 -1.422784 -1.097442 1.141186 17 1 0 -0.304602 -0.090853 2.105001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174799 4.6173547 4.6168112 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0859263228 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ds5517\YEAR 2\2ndyrlab\dori_Nionic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992232 0.093392 0.010380 -0.081520 Ang= 14.29 deg. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181279512 A.U. after 6 cycles NFock= 6 Conv=0.65D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072665 -0.000030918 -0.000001065 2 1 -0.000007870 0.000026771 -0.000007574 3 1 0.000011944 0.000023198 -0.000004797 4 1 -0.000016259 -0.000011561 -0.000007874 5 6 0.000041387 -0.000033648 -0.000042410 6 1 -0.000006044 0.000029131 0.000003691 7 1 -0.000003200 -0.000018038 0.000030144 8 1 -0.000011923 -0.000036643 -0.000007150 9 6 -0.000035951 0.000130966 -0.000028477 10 1 -0.000014938 -0.000032056 -0.000001552 11 1 0.000032921 -0.000021192 0.000021552 12 1 0.000012520 -0.000049064 -0.000006680 13 7 -0.000077910 0.000075043 0.000076729 14 6 -0.000008744 -0.000043361 0.000036657 15 1 -0.000017492 -0.000025545 0.000015797 16 1 0.000020894 -0.000000323 -0.000047857 17 1 0.000007998 0.000017241 -0.000029132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130966 RMS 0.000036436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067837 RMS 0.000022969 Search for a local minimum. Step number 9 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= 1.56D-06 DEPred=-1.53D-07 R=-1.02D+01 Trust test=-1.02D+01 RLast= 5.42D-03 DXMaxT set to 6.31D-02 ITU= -1 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00143 0.00387 0.00679 0.00974 0.04672 Eigenvalues --- 0.04956 0.05184 0.05574 0.05822 0.05855 Eigenvalues --- 0.05875 0.06005 0.06198 0.06522 0.07169 Eigenvalues --- 0.11022 0.13185 0.14781 0.14940 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16129 0.16403 Eigenvalues --- 0.17955 0.19350 0.21507 0.28258 0.28706 Eigenvalues --- 0.29499 0.30339 0.35822 0.37087 0.37222 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37275 Eigenvalues --- 0.37617 0.37795 0.38468 0.39049 0.55579 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.59941440D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.60408 0.01181 0.21330 0.30359 -0.13278 Iteration 1 RMS(Cart)= 0.00060770 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06018 -0.00002 -0.00004 0.00006 0.00002 2.06020 R2 2.06014 0.00001 -0.00003 0.00008 0.00005 2.06019 R3 2.06008 0.00002 0.00000 0.00003 0.00003 2.06012 R4 2.85258 -0.00006 -0.00007 0.00013 0.00006 2.85264 R5 2.06013 -0.00001 -0.00002 0.00002 0.00000 2.06013 R6 2.06010 -0.00001 0.00000 0.00000 0.00000 2.06010 R7 2.06014 -0.00003 0.00001 -0.00004 -0.00004 2.06011 R8 2.85248 -0.00003 0.00000 0.00001 0.00001 2.85248 R9 2.06011 0.00002 0.00000 0.00003 0.00003 2.06015 R10 2.06010 0.00004 -0.00001 0.00007 0.00006 2.06016 R11 2.06013 0.00001 -0.00002 0.00006 0.00004 2.06017 R12 2.85273 -0.00003 -0.00006 0.00015 0.00009 2.85282 R13 2.85233 0.00000 -0.00007 0.00004 -0.00003 2.85231 R14 2.06007 -0.00002 0.00002 -0.00005 -0.00003 2.06005 R15 2.06002 0.00002 0.00005 -0.00005 0.00000 2.06002 R16 2.06006 0.00001 0.00000 0.00001 0.00001 2.06007 A1 1.92076 0.00000 0.00006 -0.00005 0.00000 1.92076 A2 1.92067 -0.00001 0.00000 0.00005 0.00005 1.92071 A3 1.90053 0.00002 -0.00012 0.00020 0.00008 1.90061 A4 1.92069 0.00000 0.00004 -0.00006 -0.00002 1.92067 A5 1.90053 -0.00003 -0.00005 -0.00007 -0.00011 1.90042 A6 1.90030 0.00002 0.00006 -0.00007 -0.00001 1.90029 A7 1.92082 -0.00002 -0.00005 0.00011 0.00007 1.92089 A8 1.92087 -0.00001 -0.00006 0.00006 0.00000 1.92087 A9 1.90051 0.00002 0.00000 0.00002 0.00002 1.90053 A10 1.92071 0.00001 -0.00001 0.00016 0.00015 1.92085 A11 1.90017 0.00004 0.00012 -0.00017 -0.00005 1.90012 A12 1.90038 -0.00004 0.00000 -0.00019 -0.00019 1.90019 A13 1.92049 -0.00001 0.00009 -0.00016 -0.00007 1.92042 A14 1.92101 -0.00004 -0.00007 0.00003 -0.00005 1.92096 A15 1.90036 0.00002 -0.00003 0.00006 0.00003 1.90039 A16 1.92079 -0.00004 0.00010 -0.00026 -0.00016 1.92062 A17 1.90033 0.00001 0.00006 -0.00004 0.00002 1.90035 A18 1.90049 0.00006 -0.00015 0.00038 0.00024 1.90072 A19 1.91062 0.00000 -0.00002 0.00008 0.00006 1.91069 A20 1.91058 0.00002 0.00000 0.00006 0.00006 1.91064 A21 1.91077 -0.00003 0.00004 -0.00020 -0.00016 1.91062 A22 1.91060 -0.00001 0.00003 -0.00001 0.00002 1.91062 A23 1.91051 0.00003 -0.00001 0.00007 0.00006 1.91057 A24 1.91071 -0.00001 -0.00004 -0.00001 -0.00004 1.91067 A25 1.90028 -0.00006 0.00016 -0.00049 -0.00032 1.89996 A26 1.90012 0.00007 0.00020 -0.00009 0.00010 1.90023 A27 1.90040 0.00004 -0.00004 0.00011 0.00007 1.90047 A28 1.92075 0.00000 -0.00005 0.00011 0.00005 1.92080 A29 1.92076 -0.00001 -0.00004 -0.00001 -0.00005 1.92072 A30 1.92114 -0.00004 -0.00023 0.00036 0.00014 1.92127 D1 -1.04787 0.00002 0.00104 -0.00057 0.00047 -1.04740 D2 1.04645 0.00002 0.00106 -0.00049 0.00057 1.04702 D3 3.14099 0.00000 0.00104 -0.00058 0.00046 3.14144 D4 1.04668 0.00001 0.00102 -0.00056 0.00046 1.04714 D5 3.14100 0.00001 0.00104 -0.00048 0.00056 3.14156 D6 -1.04765 -0.00001 0.00101 -0.00057 0.00044 -1.04720 D7 3.14101 0.00001 0.00108 -0.00071 0.00037 3.14138 D8 -1.04786 0.00001 0.00110 -0.00063 0.00047 -1.04739 D9 1.04668 -0.00001 0.00108 -0.00072 0.00035 1.04704 D10 1.04545 -0.00001 -0.00042 -0.00107 -0.00149 1.04397 D11 -1.04885 -0.00003 -0.00042 -0.00119 -0.00161 -1.05046 D12 3.13994 -0.00002 -0.00039 -0.00122 -0.00161 3.13834 D13 3.13986 0.00000 -0.00040 -0.00102 -0.00142 3.13844 D14 1.04556 -0.00002 -0.00040 -0.00114 -0.00155 1.04401 D15 -1.04884 -0.00001 -0.00037 -0.00117 -0.00154 -1.05038 D16 -1.04914 0.00002 -0.00034 -0.00104 -0.00139 -1.05052 D17 3.13975 0.00000 -0.00035 -0.00116 -0.00151 3.13824 D18 1.04535 0.00000 -0.00031 -0.00119 -0.00150 1.04385 D19 1.04585 -0.00001 0.00059 -0.00031 0.00028 1.04613 D20 3.14018 -0.00001 0.00058 -0.00017 0.00041 3.14059 D21 -1.04873 0.00001 0.00057 -0.00010 0.00047 -1.04826 D22 3.13986 -0.00001 0.00072 -0.00049 0.00023 3.14009 D23 -1.04899 0.00000 0.00071 -0.00035 0.00035 -1.04864 D24 1.04528 0.00002 0.00069 -0.00028 0.00041 1.04570 D25 -1.04888 -0.00001 0.00079 -0.00060 0.00018 -1.04869 D26 1.04545 0.00000 0.00078 -0.00047 0.00031 1.04576 D27 3.13973 0.00002 0.00076 -0.00040 0.00037 3.14009 D28 1.04737 -0.00001 -0.00028 0.00037 0.00009 1.04746 D29 3.14153 0.00000 -0.00013 0.00015 0.00002 3.14155 D30 -1.04696 0.00001 -0.00031 0.00060 0.00029 -1.04667 D31 -1.04702 -0.00001 -0.00028 0.00035 0.00007 -1.04695 D32 1.04713 0.00000 -0.00013 0.00013 0.00001 1.04714 D33 -3.14136 0.00001 -0.00030 0.00058 0.00028 -3.14108 D34 -3.14135 0.00000 -0.00029 0.00032 0.00004 -3.14132 D35 -1.04720 0.00000 -0.00013 0.00010 -0.00003 -1.04722 D36 1.04750 0.00002 -0.00031 0.00056 0.00024 1.04774 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002449 0.001800 NO RMS Displacement 0.000608 0.001200 YES Predicted change in Energy=-2.496374D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.246226 1.594179 0.013424 2 1 0 -2.599249 1.078074 0.906490 3 1 0 -2.599267 2.625641 0.013645 4 1 0 -2.598868 1.078700 -0.880102 5 6 0 -0.233575 2.305843 1.246033 6 1 0 -0.604770 1.786352 2.129677 7 1 0 0.856517 2.297434 1.237708 8 1 0 -0.599636 3.332644 1.234634 9 6 0 -0.233236 0.171177 0.013201 10 1 0 -0.602674 -0.333619 -0.879658 11 1 0 0.856894 0.182557 0.011677 12 1 0 -0.600386 -0.333492 0.907087 13 7 0 -0.736674 1.594409 0.013453 14 6 0 -0.233656 2.306283 -1.218790 15 1 0 -0.602441 3.332086 -1.208356 16 1 0 0.856401 2.300822 -1.208941 17 1 0 -0.602595 1.785473 -2.102563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090210 0.000000 3 H 1.090208 1.786655 0.000000 4 H 1.090167 1.786593 1.786564 0.000000 5 C 2.465067 2.686841 2.686550 3.408950 0.000000 6 H 2.685114 2.444543 3.026552 3.679126 1.090176 7 H 3.408879 3.679520 3.680828 4.232035 1.090157 8 H 2.687913 3.031372 2.447283 3.680938 1.090161 9 C 2.465170 2.686717 3.409179 2.686597 2.465091 10 H 2.686124 3.028121 3.679891 2.445289 3.409040 11 H 3.409110 3.680702 4.232460 3.679760 2.687211 12 H 2.687626 2.447033 3.681064 3.030224 2.686173 13 N 1.509552 2.129155 2.129012 2.128888 1.509470 14 C 2.464930 3.409009 2.686447 2.686242 2.464823 15 H 2.686092 3.679726 2.445335 3.028402 2.685752 16 H 3.408784 4.232218 3.679927 3.679755 2.686069 17 H 2.686171 3.679870 3.028352 2.445209 3.408820 6 7 8 9 10 6 H 0.000000 7 H 1.786666 0.000000 8 H 1.786658 1.786631 0.000000 9 C 2.688178 2.684762 3.408962 0.000000 10 H 3.681084 3.678983 4.232225 1.090184 0.000000 11 H 3.032251 2.444556 3.679694 1.090191 1.786408 12 H 2.447138 3.025500 3.680739 1.090193 1.786746 13 N 2.129001 2.128685 2.128737 1.509650 2.129060 14 C 3.408854 2.687552 2.684520 2.465052 2.687056 15 H 3.678554 3.030230 2.442992 3.408792 3.680412 16 H 3.680498 2.446651 3.025848 2.686322 3.029457 17 H 4.232241 3.680832 3.678401 2.686790 2.446641 11 12 13 14 15 11 H 0.000000 12 H 1.786542 0.000000 13 N 2.129035 2.129309 0.000000 14 C 2.685808 3.409143 1.509376 0.000000 15 H 3.679358 4.232205 2.128463 1.090129 0.000000 16 H 2.444781 3.679594 2.128650 1.090115 1.786540 17 H 3.028112 3.680762 2.128851 1.090144 1.786509 16 17 16 H 0.000000 17 H 1.786845 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962531 1.086276 -0.415077 2 1 0 -0.707918 1.417791 -1.421966 3 1 0 -1.976022 0.684874 -0.398794 4 1 0 -0.878748 1.918055 0.284629 5 6 0 -0.105251 -1.159618 -0.960590 6 1 0 0.139461 -0.810235 -1.963850 7 1 0 0.595563 -1.936273 -0.653818 8 1 0 -1.124591 -1.545433 -0.937303 9 6 0 1.408817 0.542101 -0.018027 10 1 0 1.473787 1.378990 0.677599 11 1 0 2.095179 -0.249062 0.284438 12 1 0 1.645757 0.876285 -1.028324 13 7 0 -0.000022 -0.000016 0.000007 14 6 0 -0.340996 -0.468739 1.393653 15 1 0 -1.359226 -0.858080 1.395229 16 1 0 0.359277 -1.252337 1.683381 17 1 0 -0.262601 0.375418 2.078975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174957 4.6172002 4.6166689 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0838576559 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ds5517\YEAR 2\2ndyrlab\dori_Nionic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.810783 0.166097 -0.046239 -0.559379 Ang= 71.65 deg. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181270312 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075018 0.000074278 -0.000035343 2 1 -0.000004221 -0.000005617 -0.000024735 3 1 0.000013064 -0.000037657 0.000041422 4 1 -0.000016545 -0.000015133 0.000017598 5 6 -0.000019914 0.000000319 -0.000054670 6 1 0.000010996 -0.000012779 -0.000045204 7 1 0.000006371 0.000044851 0.000038178 8 1 0.000010994 -0.000006891 0.000037577 9 6 0.000019866 0.000169730 -0.000020625 10 1 -0.000028396 -0.000040982 0.000014485 11 1 -0.000004398 -0.000017993 0.000018752 12 1 -0.000025554 0.000005067 -0.000022270 13 7 -0.000098397 -0.000190020 0.000062692 14 6 -0.000035203 -0.000007408 0.000094918 15 1 0.000010722 0.000031784 -0.000050974 16 1 0.000039360 -0.000003256 -0.000047044 17 1 0.000046239 0.000011707 -0.000024757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190020 RMS 0.000050986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122025 RMS 0.000030126 Search for a local minimum. Step number 10 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= 9.20D-06 DEPred=-2.50D-08 R=-3.69D+02 Trust test=-3.69D+02 RLast= 4.93D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00295 0.00401 0.00797 0.00971 0.04908 Eigenvalues --- 0.05087 0.05486 0.05647 0.05829 0.05846 Eigenvalues --- 0.05948 0.06102 0.06501 0.06615 0.07368 Eigenvalues --- 0.11980 0.13888 0.14793 0.14917 0.16000 Eigenvalues --- 0.16000 0.16003 0.16069 0.16206 0.17506 Eigenvalues --- 0.18977 0.21054 0.22888 0.25153 0.28799 Eigenvalues --- 0.29469 0.32901 0.34985 0.37073 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37254 0.37287 Eigenvalues --- 0.37741 0.38017 0.38946 0.42068 0.50221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.29337245D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.25648 0.18395 0.09804 0.11678 0.34475 Iteration 1 RMS(Cart)= 0.00071080 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06020 -0.00001 -0.00007 0.00003 -0.00005 2.06015 R2 2.06019 -0.00004 -0.00008 0.00002 -0.00006 2.06013 R3 2.06012 0.00000 -0.00003 0.00002 -0.00001 2.06011 R4 2.85264 -0.00007 -0.00025 0.00003 -0.00022 2.85242 R5 2.06013 -0.00004 -0.00003 0.00000 -0.00003 2.06010 R6 2.06010 0.00001 -0.00001 0.00001 0.00000 2.06010 R7 2.06011 -0.00001 0.00002 0.00000 0.00002 2.06012 R8 2.85248 0.00000 -0.00007 0.00001 -0.00007 2.85242 R9 2.06015 0.00002 -0.00002 0.00003 0.00000 2.06015 R10 2.06016 0.00000 -0.00006 0.00003 -0.00003 2.06013 R11 2.06017 -0.00001 -0.00006 0.00002 -0.00003 2.06013 R12 2.85282 -0.00012 -0.00028 0.00002 -0.00026 2.85256 R13 2.85231 0.00006 0.00003 0.00001 0.00004 2.85234 R14 2.06005 0.00003 0.00003 0.00002 0.00005 2.06010 R15 2.06002 0.00004 0.00006 0.00001 0.00007 2.06009 R16 2.06007 0.00000 0.00000 0.00001 0.00001 2.06008 A1 1.92076 -0.00001 -0.00001 -0.00007 -0.00007 1.92069 A2 1.92071 -0.00003 -0.00011 -0.00001 -0.00012 1.92059 A3 1.90061 0.00000 -0.00013 0.00006 -0.00007 1.90054 A4 1.92067 0.00001 0.00000 0.00004 0.00004 1.92071 A5 1.90042 0.00000 0.00005 0.00000 0.00005 1.90047 A6 1.90029 0.00003 0.00020 -0.00002 0.00018 1.90047 A7 1.92089 -0.00001 -0.00022 0.00004 -0.00018 1.92071 A8 1.92087 0.00000 -0.00012 0.00000 -0.00012 1.92076 A9 1.90053 -0.00006 0.00006 -0.00009 -0.00004 1.90050 A10 1.92085 -0.00005 -0.00021 0.00003 -0.00018 1.92068 A11 1.90012 0.00008 0.00026 0.00006 0.00032 1.90044 A12 1.90019 0.00005 0.00024 -0.00005 0.00020 1.90038 A13 1.92042 -0.00001 0.00014 -0.00003 0.00011 1.92053 A14 1.92096 -0.00003 -0.00011 -0.00007 -0.00018 1.92078 A15 1.90039 0.00004 -0.00001 0.00009 0.00008 1.90047 A16 1.92062 0.00000 0.00022 -0.00013 0.00009 1.92071 A17 1.90035 0.00003 0.00008 0.00005 0.00013 1.90048 A18 1.90072 -0.00003 -0.00032 0.00010 -0.00023 1.90050 A19 1.91069 -0.00002 -0.00001 -0.00006 -0.00007 1.91062 A20 1.91064 0.00000 -0.00004 0.00003 -0.00002 1.91062 A21 1.91062 0.00002 0.00012 -0.00001 0.00011 1.91073 A22 1.91062 0.00001 -0.00002 0.00001 -0.00001 1.91061 A23 1.91057 0.00000 -0.00001 0.00000 0.00000 1.91057 A24 1.91067 -0.00001 -0.00004 0.00003 -0.00001 1.91065 A25 1.89996 0.00007 0.00042 -0.00005 0.00037 1.90033 A26 1.90023 0.00004 0.00020 0.00002 0.00022 1.90045 A27 1.90047 0.00003 -0.00006 0.00007 0.00001 1.90049 A28 1.92080 -0.00004 -0.00005 -0.00004 -0.00009 1.92072 A29 1.92072 -0.00004 -0.00002 -0.00006 -0.00007 1.92064 A30 1.92127 -0.00006 -0.00049 0.00006 -0.00043 1.92084 D1 -1.04740 -0.00001 0.00011 -0.00018 -0.00007 -1.04747 D2 1.04702 -0.00001 0.00006 -0.00019 -0.00013 1.04688 D3 3.14144 -0.00001 0.00005 -0.00014 -0.00009 3.14136 D4 1.04714 -0.00002 0.00005 -0.00022 -0.00017 1.04697 D5 3.14156 -0.00002 0.00000 -0.00023 -0.00023 3.14132 D6 -1.04720 -0.00002 0.00000 -0.00019 -0.00019 -1.04739 D7 3.14138 0.00001 0.00020 -0.00019 0.00002 3.14140 D8 -1.04739 0.00001 0.00015 -0.00020 -0.00005 -1.04744 D9 1.04704 0.00001 0.00015 -0.00015 -0.00001 1.04703 D10 1.04397 0.00000 0.00174 -0.00001 0.00172 1.04569 D11 -1.05046 0.00001 0.00181 -0.00002 0.00179 -1.04867 D12 3.13834 0.00002 0.00188 -0.00006 0.00182 3.14015 D13 3.13844 0.00000 0.00166 0.00002 0.00168 3.14012 D14 1.04401 0.00001 0.00173 0.00001 0.00175 1.04576 D15 -1.05038 0.00001 0.00180 -0.00003 0.00177 -1.04860 D16 -1.05052 0.00001 0.00170 0.00007 0.00177 -1.04875 D17 3.13824 0.00002 0.00178 0.00006 0.00184 3.14007 D18 1.04385 0.00003 0.00184 0.00002 0.00187 1.04571 D19 1.04613 -0.00001 0.00027 0.00010 0.00038 1.04651 D20 3.14059 -0.00003 0.00022 0.00006 0.00028 3.14087 D21 -1.04826 -0.00003 0.00017 0.00008 0.00026 -1.04801 D22 3.14009 0.00003 0.00049 0.00015 0.00064 3.14073 D23 -1.04864 0.00001 0.00044 0.00010 0.00054 -1.04810 D24 1.04570 0.00000 0.00039 0.00013 0.00052 1.04621 D25 -1.04869 0.00002 0.00061 0.00008 0.00069 -1.04801 D26 1.04576 0.00000 0.00055 0.00003 0.00059 1.04635 D27 3.14009 0.00000 0.00050 0.00006 0.00056 3.14066 D28 1.04746 -0.00001 -0.00031 0.00004 -0.00027 1.04719 D29 3.14155 0.00001 0.00000 -0.00003 -0.00002 3.14153 D30 -1.04667 -0.00002 -0.00050 0.00010 -0.00041 -1.04708 D31 -1.04695 0.00000 -0.00036 0.00011 -0.00025 -1.04720 D32 1.04714 0.00002 -0.00005 0.00005 -0.00001 1.04713 D33 -3.14108 -0.00001 -0.00055 0.00017 -0.00039 -3.14147 D34 -3.14132 -0.00001 -0.00031 0.00008 -0.00023 -3.14154 D35 -1.04722 0.00001 0.00000 0.00002 0.00002 -1.04721 D36 1.04774 -0.00001 -0.00050 0.00014 -0.00036 1.04738 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002974 0.001800 NO RMS Displacement 0.000711 0.001200 YES Predicted change in Energy=-4.262977D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.246130 1.594292 0.013451 2 1 0 -2.599071 1.078157 0.906502 3 1 0 -2.599130 2.625734 0.013861 4 1 0 -2.599039 1.078860 -0.879990 5 6 0 -0.233591 2.305795 1.245965 6 1 0 -0.603385 1.785274 2.129572 7 1 0 0.856511 2.299008 1.237089 8 1 0 -0.601000 3.332137 1.235657 9 6 0 -0.233442 0.171250 0.013228 10 1 0 -0.602614 -0.333530 -0.879752 11 1 0 0.856674 0.182379 0.012309 12 1 0 -0.601287 -0.333313 0.906864 13 7 0 -0.736695 1.594400 0.013409 14 6 0 -0.233507 2.306184 -1.218842 15 1 0 -0.602197 3.332053 -1.208938 16 1 0 0.856588 2.300714 -1.209131 17 1 0 -0.602127 1.785169 -2.102635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090185 0.000000 3 H 1.090175 1.786562 0.000000 4 H 1.090162 1.786493 1.786558 0.000000 5 C 2.464882 2.686601 2.686302 3.408871 0.000000 6 H 2.685713 2.445133 3.027475 3.679554 1.090160 7 H 3.408856 3.679784 3.680284 4.232211 1.090159 8 H 2.687070 3.030026 2.446286 3.680405 1.090171 9 C 2.464948 2.686377 3.408955 2.686568 2.464940 10 H 2.686161 3.028103 3.679928 2.445519 3.408943 11 H 3.408944 3.680241 4.232324 3.679923 2.686909 12 H 2.686887 2.446097 3.680325 3.029538 2.686090 13 N 1.509435 2.128982 2.128923 2.128913 1.509435 14 C 2.464952 3.408963 2.686603 2.686426 2.464807 15 H 2.686366 3.680032 2.445784 3.028608 2.686192 16 H 3.408901 4.232273 3.680127 3.680030 2.686265 17 H 2.686448 3.680021 3.028881 2.445688 3.408811 6 7 8 9 10 6 H 0.000000 7 H 1.786545 0.000000 8 H 1.786581 1.786532 0.000000 9 C 2.687163 2.685738 3.408906 0.000000 10 H 3.680403 3.679717 4.232266 1.090185 0.000000 11 H 3.030486 2.445445 3.679996 1.090173 1.786465 12 H 2.446105 3.027100 3.680167 1.090175 1.786617 13 N 2.128932 2.128890 2.128857 1.509510 2.128997 14 C 3.408816 2.686966 2.685553 2.464942 2.686878 15 H 3.679425 3.029531 2.444595 3.408863 3.680335 16 H 3.680236 2.446221 3.027439 2.686437 3.029357 17 H 4.232207 3.680409 3.679307 2.686548 2.446289 11 12 13 14 15 11 H 0.000000 12 H 1.786566 0.000000 13 N 2.128997 2.129008 0.000000 14 C 2.686034 3.408934 1.509396 0.000000 15 H 3.679701 4.232202 2.128770 1.090155 0.000000 16 H 2.445253 3.679801 2.128858 1.090153 1.786538 17 H 3.028205 3.680361 2.128883 1.090150 1.786490 16 17 16 H 0.000000 17 H 1.786613 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138969 1.470988 0.308777 2 1 0 0.691863 1.950564 -0.499195 3 1 0 -0.855591 1.909493 0.392715 4 1 0 0.678177 1.584767 1.249394 5 6 0 -0.745702 -0.172752 -1.300919 6 1 0 -0.186959 0.320912 -2.096250 7 1 0 -0.839302 -1.237516 -1.515310 8 1 0 -1.733935 0.277134 -1.203602 9 6 0 1.370761 -0.620725 -0.119466 10 1 0 1.900862 -0.490028 0.824152 11 1 0 1.259377 -1.682233 -0.341438 12 1 0 1.913508 -0.125445 -0.924825 13 7 0 -0.000013 0.000015 0.000039 14 6 0 -0.764010 -0.677530 1.111577 15 1 0 -1.751508 -0.222299 1.189367 16 1 0 -0.858786 -1.738361 0.879011 17 1 0 -0.217727 -0.546975 2.045899 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175103 4.6174578 4.6171652 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0888803788 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ds5517\YEAR 2\2ndyrlab\dori_Nionic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.890033 -0.243711 -0.025577 0.384438 Ang= -54.25 deg. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181266441 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066107 0.000019018 -0.000026475 2 1 0.000025668 -0.000002727 -0.000004905 3 1 0.000024914 0.000019107 0.000031850 4 1 0.000042377 -0.000015081 0.000001129 5 6 -0.000037686 0.000020784 -0.000049072 6 1 -0.000017190 0.000005937 0.000012534 7 1 0.000025554 -0.000019116 -0.000002850 8 1 -0.000014826 0.000033326 0.000039444 9 6 0.000016260 0.000088015 -0.000026645 10 1 -0.000019661 0.000009615 0.000016202 11 1 0.000001015 -0.000001478 0.000042836 12 1 0.000002566 -0.000020313 -0.000016998 13 7 0.000036896 -0.000165141 0.000033533 14 6 -0.000057869 0.000052775 -0.000001448 15 1 0.000022037 0.000000634 0.000001800 16 1 0.000006571 -0.000019662 -0.000035956 17 1 0.000009482 -0.000005694 -0.000014980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165141 RMS 0.000036854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071442 RMS 0.000020211 Search for a local minimum. Step number 11 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= 3.87D-06 DEPred=-4.26D-08 R=-9.08D+01 Trust test=-9.08D+01 RLast= 5.71D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00088 0.00314 0.00534 0.00944 0.03382 Eigenvalues --- 0.04893 0.05380 0.05484 0.05663 0.05831 Eigenvalues --- 0.05892 0.05929 0.06210 0.06480 0.06619 Eigenvalues --- 0.10853 0.12283 0.14378 0.14778 0.15013 Eigenvalues --- 0.15928 0.16000 0.16005 0.16086 0.16510 Eigenvalues --- 0.18550 0.19431 0.23937 0.27175 0.28559 Eigenvalues --- 0.29489 0.32417 0.34956 0.37082 0.37172 Eigenvalues --- 0.37195 0.37230 0.37230 0.37253 0.37269 Eigenvalues --- 0.37636 0.38039 0.38690 0.41727 0.68814 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.52717048D-07. DidBck=T Rises=F RFO-DIIS coefs: -0.68920 0.24604 0.66923 0.47170 0.30223 Iteration 1 RMS(Cart)= 0.00044694 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06015 -0.00001 0.00000 0.00002 0.00003 2.06018 R2 2.06013 0.00001 -0.00002 0.00007 0.00006 2.06019 R3 2.06011 -0.00001 -0.00004 0.00008 0.00004 2.06015 R4 2.85242 -0.00003 0.00016 -0.00020 -0.00004 2.85238 R5 2.06010 0.00001 0.00002 0.00000 0.00002 2.06012 R6 2.06010 0.00003 -0.00002 0.00006 0.00004 2.06014 R7 2.06012 0.00004 0.00003 -0.00004 -0.00001 2.06011 R8 2.85242 0.00000 0.00005 -0.00006 -0.00001 2.85241 R9 2.06015 -0.00001 -0.00005 0.00009 0.00004 2.06019 R10 2.06013 0.00000 -0.00007 0.00015 0.00008 2.06021 R11 2.06013 0.00000 -0.00002 0.00006 0.00004 2.06017 R12 2.85256 -0.00007 0.00019 -0.00027 -0.00008 2.85248 R13 2.85234 0.00005 -0.00006 0.00017 0.00012 2.85246 R14 2.06010 -0.00001 -0.00003 0.00003 0.00000 2.06010 R15 2.06009 0.00001 -0.00007 0.00010 0.00003 2.06012 R16 2.06008 0.00001 -0.00006 0.00011 0.00005 2.06014 A1 1.92069 0.00002 0.00015 -0.00026 -0.00011 1.92058 A2 1.92059 0.00003 0.00011 -0.00015 -0.00004 1.92056 A3 1.90054 -0.00002 -0.00007 0.00014 0.00007 1.90061 A4 1.92071 0.00005 -0.00005 0.00015 0.00010 1.92082 A5 1.90047 -0.00003 -0.00002 0.00003 0.00001 1.90048 A6 1.90047 -0.00005 -0.00013 0.00010 -0.00004 1.90043 A7 1.92071 0.00001 0.00007 -0.00003 0.00003 1.92075 A8 1.92076 -0.00003 0.00016 -0.00029 -0.00013 1.92062 A9 1.90050 0.00000 0.00015 -0.00032 -0.00017 1.90033 A10 1.92068 0.00000 0.00001 0.00009 0.00009 1.92077 A11 1.90044 -0.00002 -0.00033 0.00046 0.00012 1.90056 A12 1.90038 0.00005 -0.00006 0.00011 0.00005 1.90044 A13 1.92053 0.00002 -0.00003 0.00004 0.00001 1.92054 A14 1.92078 -0.00001 0.00026 -0.00045 -0.00018 1.92059 A15 1.90047 -0.00002 -0.00020 0.00034 0.00014 1.90061 A16 1.92071 -0.00002 0.00017 -0.00043 -0.00025 1.92046 A17 1.90048 0.00001 -0.00012 0.00018 0.00006 1.90054 A18 1.90050 0.00003 -0.00010 0.00034 0.00024 1.90073 A19 1.91062 -0.00002 0.00001 -0.00002 -0.00001 1.91060 A20 1.91062 0.00002 -0.00009 0.00022 0.00013 1.91075 A21 1.91073 -0.00002 0.00005 -0.00018 -0.00014 1.91059 A22 1.91061 0.00000 0.00005 -0.00005 -0.00001 1.91061 A23 1.91057 0.00002 -0.00011 0.00021 0.00010 1.91067 A24 1.91065 0.00000 0.00010 -0.00017 -0.00007 1.91058 A25 1.90033 0.00001 0.00002 -0.00020 -0.00018 1.90014 A26 1.90045 0.00002 -0.00022 0.00024 0.00002 1.90047 A27 1.90049 0.00000 -0.00023 0.00042 0.00019 1.90067 A28 1.92072 -0.00001 0.00000 0.00005 0.00005 1.92077 A29 1.92064 0.00000 0.00017 -0.00025 -0.00008 1.92056 A30 1.92084 -0.00003 0.00025 -0.00026 0.00000 1.92084 D1 -1.04747 0.00000 0.00018 -0.00087 -0.00068 -1.04815 D2 1.04688 0.00000 0.00019 -0.00081 -0.00062 1.04627 D3 3.14136 -0.00001 0.00028 -0.00100 -0.00071 3.14064 D4 1.04697 -0.00001 0.00032 -0.00109 -0.00077 1.04620 D5 3.14132 -0.00001 0.00033 -0.00103 -0.00071 3.14062 D6 -1.04739 -0.00001 0.00042 -0.00122 -0.00080 -1.04819 D7 3.14140 0.00000 0.00017 -0.00083 -0.00066 3.14074 D8 -1.04744 0.00000 0.00018 -0.00077 -0.00059 -1.04803 D9 1.04703 0.00000 0.00027 -0.00096 -0.00069 1.04634 D10 1.04569 0.00001 -0.00035 -0.00039 -0.00075 1.04494 D11 -1.04867 0.00000 -0.00028 -0.00061 -0.00089 -1.04956 D12 3.14015 -0.00001 -0.00036 -0.00050 -0.00086 3.13929 D13 3.14012 0.00000 -0.00038 -0.00035 -0.00073 3.13938 D14 1.04576 -0.00001 -0.00031 -0.00057 -0.00088 1.04488 D15 -1.04860 -0.00002 -0.00039 -0.00046 -0.00085 -1.04945 D16 -1.04875 0.00002 -0.00060 0.00009 -0.00052 -1.04927 D17 3.14007 0.00000 -0.00053 -0.00013 -0.00066 3.13941 D18 1.04571 0.00000 -0.00061 -0.00002 -0.00063 1.04508 D19 1.04651 -0.00001 0.00028 -0.00036 -0.00009 1.04643 D20 3.14087 -0.00001 0.00026 -0.00029 -0.00003 3.14084 D21 -1.04801 0.00001 0.00022 -0.00017 0.00005 -1.04796 D22 3.14073 0.00001 0.00006 -0.00001 0.00005 3.14078 D23 -1.04810 0.00001 0.00004 0.00006 0.00011 -1.04800 D24 1.04621 0.00003 -0.00001 0.00019 0.00018 1.04639 D25 -1.04801 0.00001 0.00014 -0.00022 -0.00009 -1.04809 D26 1.04635 0.00000 0.00012 -0.00015 -0.00003 1.04632 D27 3.14066 0.00002 0.00008 -0.00003 0.00005 3.14071 D28 1.04719 0.00000 -0.00016 0.00071 0.00055 1.04774 D29 3.14153 0.00001 -0.00028 0.00080 0.00052 -3.14114 D30 -1.04708 -0.00001 -0.00024 0.00088 0.00064 -1.04643 D31 -1.04720 0.00002 -0.00013 0.00072 0.00059 -1.04662 D32 1.04713 0.00003 -0.00025 0.00081 0.00056 1.04769 D33 -3.14147 0.00001 -0.00021 0.00089 0.00068 -3.14079 D34 -3.14154 0.00001 -0.00018 0.00076 0.00058 -3.14097 D35 -1.04721 0.00002 -0.00030 0.00085 0.00055 -1.04666 D36 1.04738 0.00000 -0.00026 0.00093 0.00067 1.04805 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001496 0.001800 YES RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-9.951292D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5094 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,13) 1.5094 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,13) 1.5095 -DE/DX = -0.0001 ! ! R13 R(13,14) 1.5094 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0901 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0473 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0419 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.8929 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0486 -DE/DX = 0.0 ! ! A5 A(3,1,13) 108.8889 -DE/DX = 0.0 ! ! A6 A(4,1,13) 108.8888 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0488 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0512 -DE/DX = 0.0 ! ! A9 A(6,5,13) 108.8904 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0467 -DE/DX = 0.0 ! ! A11 A(7,5,13) 108.8872 -DE/DX = 0.0 ! ! A12 A(8,5,13) 108.884 -DE/DX = 0.0001 ! ! A13 A(10,9,11) 110.0385 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0524 -DE/DX = 0.0 ! ! A15 A(10,9,13) 108.8889 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0485 -DE/DX = 0.0 ! ! A17 A(11,9,13) 108.8896 -DE/DX = 0.0 ! ! A18 A(12,9,13) 108.8904 -DE/DX = 0.0 ! ! A19 A(1,13,5) 109.4702 -DE/DX = 0.0 ! ! A20 A(1,13,9) 109.4705 -DE/DX = 0.0 ! ! A21 A(1,13,14) 109.4769 -DE/DX = 0.0 ! ! A22 A(5,13,9) 109.47 -DE/DX = 0.0 ! ! A23 A(5,13,14) 109.4674 -DE/DX = 0.0 ! ! A24 A(9,13,14) 109.4723 -DE/DX = 0.0 ! ! A25 A(13,14,15) 108.8807 -DE/DX = 0.0 ! ! A26 A(13,14,16) 108.8877 -DE/DX = 0.0 ! ! A27 A(13,14,17) 108.8898 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.0489 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.0447 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.0562 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) -60.0154 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) 59.9821 -DE/DX = 0.0 ! ! D3 D(2,1,13,14) 179.9864 -DE/DX = 0.0 ! ! D4 D(3,1,13,5) 59.9871 -DE/DX = 0.0 ! ! D5 D(3,1,13,9) 179.9845 -DE/DX = 0.0 ! ! D6 D(3,1,13,14) -60.0112 -DE/DX = 0.0 ! ! D7 D(4,1,13,5) 179.9887 -DE/DX = 0.0 ! ! D8 D(4,1,13,9) -60.0138 -DE/DX = 0.0 ! ! D9 D(4,1,13,14) 59.9905 -DE/DX = 0.0 ! ! D10 D(6,5,13,1) 59.9136 -DE/DX = 0.0 ! ! D11 D(6,5,13,9) -60.0842 -DE/DX = 0.0 ! ! D12 D(6,5,13,14) 179.9176 -DE/DX = 0.0 ! ! D13 D(7,5,13,1) 179.9154 -DE/DX = 0.0 ! ! D14 D(7,5,13,9) 59.9176 -DE/DX = 0.0 ! ! D15 D(7,5,13,14) -60.0806 -DE/DX = 0.0 ! ! D16 D(8,5,13,1) -60.0892 -DE/DX = 0.0 ! ! D17 D(8,5,13,9) 179.913 -DE/DX = 0.0 ! ! D18 D(8,5,13,14) 59.9148 -DE/DX = 0.0 ! ! D19 D(10,9,13,1) 59.9607 -DE/DX = 0.0 ! ! D20 D(10,9,13,5) 179.9583 -DE/DX = 0.0 ! ! D21 D(10,9,13,14) -60.0464 -DE/DX = 0.0 ! ! D22 D(11,9,13,1) 179.9506 -DE/DX = 0.0 ! ! D23 D(11,9,13,5) -60.0518 -DE/DX = 0.0 ! ! D24 D(11,9,13,14) 59.9435 -DE/DX = 0.0 ! ! D25 D(12,9,13,1) -60.0464 -DE/DX = 0.0 ! ! D26 D(12,9,13,5) 59.9512 -DE/DX = 0.0 ! ! D27 D(12,9,13,14) 179.9464 -DE/DX = 0.0 ! ! D28 D(1,13,14,15) 59.9997 -DE/DX = 0.0 ! ! D29 D(1,13,14,16) -180.0038 -DE/DX = 0.0 ! ! D30 D(1,13,14,17) -59.993 -DE/DX = 0.0 ! ! D31 D(5,13,14,15) -60.0003 -DE/DX = 0.0 ! ! D32 D(5,13,14,16) 59.9962 -DE/DX = 0.0 ! ! D33 D(5,13,14,17) -179.993 -DE/DX = 0.0 ! ! D34 D(9,13,14,15) -179.9971 -DE/DX = 0.0 ! ! D35 D(9,13,14,16) -60.0006 -DE/DX = 0.0 ! ! D36 D(9,13,14,17) 60.0102 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.246130 1.594292 0.013451 2 1 0 -2.599071 1.078157 0.906502 3 1 0 -2.599130 2.625734 0.013861 4 1 0 -2.599039 1.078860 -0.879990 5 6 0 -0.233591 2.305795 1.245965 6 1 0 -0.603385 1.785274 2.129572 7 1 0 0.856511 2.299008 1.237089 8 1 0 -0.601000 3.332137 1.235657 9 6 0 -0.233442 0.171250 0.013228 10 1 0 -0.602614 -0.333530 -0.879752 11 1 0 0.856674 0.182379 0.012309 12 1 0 -0.601287 -0.333313 0.906864 13 7 0 -0.736695 1.594400 0.013409 14 6 0 -0.233507 2.306184 -1.218842 15 1 0 -0.602197 3.332053 -1.208938 16 1 0 0.856588 2.300714 -1.209131 17 1 0 -0.602127 1.785169 -2.102635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090185 0.000000 3 H 1.090175 1.786562 0.000000 4 H 1.090162 1.786493 1.786558 0.000000 5 C 2.464882 2.686601 2.686302 3.408871 0.000000 6 H 2.685713 2.445133 3.027475 3.679554 1.090160 7 H 3.408856 3.679784 3.680284 4.232211 1.090159 8 H 2.687070 3.030026 2.446286 3.680405 1.090171 9 C 2.464948 2.686377 3.408955 2.686568 2.464940 10 H 2.686161 3.028103 3.679928 2.445519 3.408943 11 H 3.408944 3.680241 4.232324 3.679923 2.686909 12 H 2.686887 2.446097 3.680325 3.029538 2.686090 13 N 1.509435 2.128982 2.128923 2.128913 1.509435 14 C 2.464952 3.408963 2.686603 2.686426 2.464807 15 H 2.686366 3.680032 2.445784 3.028608 2.686192 16 H 3.408901 4.232273 3.680127 3.680030 2.686265 17 H 2.686448 3.680021 3.028881 2.445688 3.408811 6 7 8 9 10 6 H 0.000000 7 H 1.786545 0.000000 8 H 1.786581 1.786532 0.000000 9 C 2.687163 2.685738 3.408906 0.000000 10 H 3.680403 3.679717 4.232266 1.090185 0.000000 11 H 3.030486 2.445445 3.679996 1.090173 1.786465 12 H 2.446105 3.027100 3.680167 1.090175 1.786617 13 N 2.128932 2.128890 2.128857 1.509510 2.128997 14 C 3.408816 2.686966 2.685553 2.464942 2.686878 15 H 3.679425 3.029531 2.444595 3.408863 3.680335 16 H 3.680236 2.446221 3.027439 2.686437 3.029357 17 H 4.232207 3.680409 3.679307 2.686548 2.446289 11 12 13 14 15 11 H 0.000000 12 H 1.786566 0.000000 13 N 2.128997 2.129008 0.000000 14 C 2.686034 3.408934 1.509396 0.000000 15 H 3.679701 4.232202 2.128770 1.090155 0.000000 16 H 2.445253 3.679801 2.128858 1.090153 1.786538 17 H 3.028205 3.680361 2.128883 1.090150 1.786490 16 17 16 H 0.000000 17 H 1.786613 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138969 1.470988 0.308777 2 1 0 0.691863 1.950564 -0.499195 3 1 0 -0.855591 1.909493 0.392715 4 1 0 0.678177 1.584767 1.249394 5 6 0 -0.745702 -0.172752 -1.300919 6 1 0 -0.186959 0.320912 -2.096250 7 1 0 -0.839302 -1.237516 -1.515310 8 1 0 -1.733935 0.277134 -1.203602 9 6 0 1.370761 -0.620725 -0.119466 10 1 0 1.900862 -0.490028 0.824152 11 1 0 1.259377 -1.682233 -0.341438 12 1 0 1.913508 -0.125445 -0.924825 13 7 0 -0.000013 0.000015 0.000039 14 6 0 -0.764010 -0.677530 1.111577 15 1 0 -1.751508 -0.222299 1.189367 16 1 0 -0.858786 -1.738361 0.879011 17 1 0 -0.217727 -0.546975 2.045899 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175103 4.6174578 4.6171652 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64879 -10.41435 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19644 -0.92556 -0.92555 -0.92554 -0.80745 Alpha occ. eigenvalues -- -0.69896 -0.69895 -0.69894 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58034 -0.57935 -0.57934 Alpha occ. eigenvalues -- -0.57933 Alpha virt. eigenvalues -- -0.13302 -0.06863 -0.06665 -0.06662 -0.06662 Alpha virt. eigenvalues -- -0.02632 -0.02631 -0.02629 -0.01162 -0.01161 Alpha virt. eigenvalues -- -0.00427 -0.00426 -0.00425 0.03886 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29166 0.29680 Alpha virt. eigenvalues -- 0.29681 0.37131 0.44842 0.44843 0.44844 Alpha virt. eigenvalues -- 0.54825 0.54825 0.54826 0.62478 0.62479 Alpha virt. eigenvalues -- 0.62481 0.67850 0.67851 0.67854 0.67968 Alpha virt. eigenvalues -- 0.73003 0.73117 0.73119 0.73119 0.73826 Alpha virt. eigenvalues -- 0.73827 0.77915 0.77916 0.77918 1.03589 Alpha virt. eigenvalues -- 1.03590 1.27491 1.27493 1.27501 1.30284 Alpha virt. eigenvalues -- 1.30286 1.30286 1.58821 1.61876 1.61879 Alpha virt. eigenvalues -- 1.61883 1.63903 1.63906 1.69275 1.69279 Alpha virt. eigenvalues -- 1.69279 1.82224 1.82225 1.82226 1.83659 Alpha virt. eigenvalues -- 1.86854 1.86857 1.86858 1.90599 1.91317 Alpha virt. eigenvalues -- 1.91319 1.91319 1.92360 1.92363 2.10497 Alpha virt. eigenvalues -- 2.10498 2.10500 2.21819 2.21822 2.21825 Alpha virt. eigenvalues -- 2.40721 2.40724 2.44138 2.44140 2.44142 Alpha virt. eigenvalues -- 2.47234 2.47836 2.47839 2.47841 2.66405 Alpha virt. eigenvalues -- 2.66409 2.66409 2.71265 2.71266 2.75272 Alpha virt. eigenvalues -- 2.75275 2.75275 2.95984 3.03758 3.03761 Alpha virt. eigenvalues -- 3.03766 3.20522 3.20523 3.20524 3.23324 Alpha virt. eigenvalues -- 3.23328 3.23329 3.32448 3.32450 3.96323 Alpha virt. eigenvalues -- 4.31129 4.33173 4.33175 4.33177 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928685 0.390120 0.390117 0.390121 -0.045929 -0.002990 2 H 0.390120 0.499898 -0.023036 -0.023040 -0.002998 0.003159 3 H 0.390117 -0.023036 0.499912 -0.023034 -0.002982 -0.000391 4 H 0.390121 -0.023040 -0.023034 0.499911 0.003862 0.000011 5 C -0.045929 -0.002998 -0.002982 0.003862 4.928780 0.390121 6 H -0.002990 0.003159 -0.000391 0.000011 0.390121 0.499878 7 H 0.003863 0.000010 0.000010 -0.000192 0.390123 -0.023040 8 H -0.002991 -0.000387 0.003152 0.000010 0.390117 -0.023025 9 C -0.045926 -0.002985 0.003862 -0.002994 -0.045930 -0.002990 10 H -0.002990 -0.000390 0.000011 0.003157 0.003862 0.000010 11 H 0.003861 0.000011 -0.000192 0.000010 -0.002998 -0.000387 12 H -0.002988 0.003152 0.000010 -0.000388 -0.002982 0.003153 13 N 0.240680 -0.028834 -0.028844 -0.028841 0.240694 -0.028841 14 C -0.045911 0.003861 -0.002991 -0.002988 -0.045933 0.003863 15 H -0.002988 0.000010 0.003156 -0.000389 -0.003001 0.000011 16 H 0.003862 -0.000192 0.000010 0.000010 -0.002984 0.000010 17 H -0.002992 0.000010 -0.000389 0.003157 0.003864 -0.000192 7 8 9 10 11 12 1 C 0.003863 -0.002991 -0.045926 -0.002990 0.003861 -0.002988 2 H 0.000010 -0.000387 -0.002985 -0.000390 0.000011 0.003152 3 H 0.000010 0.003152 0.003862 0.000011 -0.000192 0.000010 4 H -0.000192 0.000010 -0.002994 0.003157 0.000010 -0.000388 5 C 0.390123 0.390117 -0.045930 0.003862 -0.002998 -0.002982 6 H -0.023040 -0.023025 -0.002990 0.000010 -0.000387 0.003153 7 H 0.499896 -0.023033 -0.002988 0.000011 0.003158 -0.000391 8 H -0.023033 0.499885 0.003863 -0.000192 0.000010 0.000011 9 C -0.002988 0.003863 4.928713 0.390115 0.390119 0.390126 10 H 0.000011 -0.000192 0.390115 0.499913 -0.023043 -0.023037 11 H 0.003158 0.000010 0.390119 -0.023043 0.499910 -0.023033 12 H -0.000391 0.000011 0.390126 -0.023037 -0.023033 0.499893 13 N -0.028847 -0.028840 0.240660 -0.028839 -0.028826 -0.028839 14 C -0.002987 -0.002995 -0.045919 -0.002986 -0.002990 0.003861 15 H -0.000388 0.003164 0.003863 0.000010 0.000011 -0.000192 16 H 0.003152 -0.000391 -0.002996 -0.000388 0.003159 0.000010 17 H 0.000010 0.000011 -0.002984 0.003151 -0.000390 0.000010 13 14 15 16 17 1 C 0.240680 -0.045911 -0.002988 0.003862 -0.002992 2 H -0.028834 0.003861 0.000010 -0.000192 0.000010 3 H -0.028844 -0.002991 0.003156 0.000010 -0.000389 4 H -0.028841 -0.002988 -0.000389 0.000010 0.003157 5 C 0.240694 -0.045933 -0.003001 -0.002984 0.003864 6 H -0.028841 0.003863 0.000011 0.000010 -0.000192 7 H -0.028847 -0.002987 -0.000388 0.003152 0.000010 8 H -0.028840 -0.002995 0.003164 -0.000391 0.000011 9 C 0.240660 -0.045919 0.003863 -0.002996 -0.002984 10 H -0.028839 -0.002986 0.000010 -0.000388 0.003151 11 H -0.028826 -0.002990 0.000011 0.003159 -0.000390 12 H -0.028839 0.003861 -0.000192 0.000010 0.000010 13 N 6.780326 0.240696 -0.028844 -0.028844 -0.028844 14 C 0.240696 4.928653 0.390119 0.390130 0.390125 15 H -0.028844 0.390119 0.499928 -0.023033 -0.023038 16 H -0.028844 0.390130 -0.023033 0.499888 -0.023032 17 H -0.028844 0.390125 -0.023038 -0.023032 0.499893 Mulliken charges: 1 1 C -0.195603 2 H 0.181630 3 H 0.181617 4 H 0.181616 5 C -0.195686 6 H 0.181639 7 H 0.181633 8 H 0.181632 9 C -0.195610 10 H 0.181624 11 H 0.181609 12 H 0.181623 13 N -0.396973 14 C -0.195609 15 H 0.181603 16 H 0.181627 17 H 0.181629 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349259 5 C 0.349218 9 C 0.349246 13 N -0.396973 14 C 0.349250 Electronic spatial extent (au): = 447.1241 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8376 YY= -25.8374 ZZ= -25.8386 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0003 YY= 0.0005 ZZ= -0.0007 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6377 YYY= 0.9774 ZZZ= -0.2985 XYY= 0.1729 XXY= -0.6075 XXZ= -0.1085 XZZ= -0.8082 YZZ= -0.3697 YYZ= 0.4065 XYZ= 0.2133 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -173.3244 YYYY= -169.7498 ZZZZ= -172.3948 XXXY= -5.0639 XXXZ= -1.0895 YYYX= 1.4740 YYYZ= 2.7867 ZZZX= 2.4645 ZZZY= -2.0985 XXYY= -59.2056 XXZZ= -56.5434 YYZZ= -60.1105 XXYZ= -0.6888 YYXZ= -1.3750 ZZXY= 3.5896 N-N= 2.130888803788D+02 E-N=-9.116384901172D+02 KE= 2.120120266083D+02 1|1| IMPERIAL COLLEGE-SKCH-135-026|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)| DS5517|16-May-2019|0||# opt b3lyp/6-31g(d,p) geom=connectivity||N ioni c liquids||1,1|C,-2.2461304581,1.5942923927,0.0134510644|H,-2.59907101 53,1.0781574897,0.906502295|H,-2.5991298033,2.6257342701,0.013860621|H ,-2.5990394009,1.078860245,-0.8799901089|C,-0.233590762,2.3057949646,1 .2459654882|H,-0.6033846579,1.7852744557,2.1295716962|H,0.856511328,2. 299007818,1.2370888092|H,-0.6009995302,3.3321368656,1.2356569923|C,-0. 2334417786,0.1712495649,0.013227533|H,-0.6026135054,-0.3335304103,-0.8 797522604|H,0.8566740281,0.1823788313,0.0123092798|H,-0.6012869593,-0. 3333131018,0.9068644935|N,-0.7366951383,1.5943998235,0.0134087188|C,-0 .2335074131,2.3061838011,-1.2188418208|H,-0.6021974326,3.3320534211,-1 .2089375557|H,0.8565883653,2.300713996,-1.2091314572|H,-0.6021268863,1 .7851692526,-2.1026347484||Version=EM64W-G09RevD.01|State=1-A|HF=-214. 1812664|RMSD=8.477e-009|RMSF=3.685e-005|Dipole=0.0000386,-0.0000426,0. 0000274|Quadrupole=0.0002952,0.0001982,-0.0004934,-0.000042,-0.0002245 ,-0.0000073|PG=C01 [X(C4H12N1)]||@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 3 minutes 36.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 16:18:45 2019.