Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3664. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Dec-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\I ONIC\KL1111_NMe3CH2CN_OPT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 nosymm ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- NMe3CH2CN OPT ------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -3.60557 0.0492 0. H -3.96223 1.05801 0.00002 H -3.96225 -0.45518 -0.87366 H -3.96225 -0.45522 0.87364 C -1.55223 0.77514 1.2574 H -1.90906 0.27085 2.13106 H -0.48223 0.77495 1.2575 H -1.90873 1.784 1.25731 C -1.55226 -1.40275 0. H -1.90895 -1.90716 -0.87364 H -0.48226 -1.40276 -0.00002 H -1.90891 -1.90714 0.87366 C -1.55223 0.77514 -1.2574 H -0.48223 0.77514 -1.25739 H -1.90889 0.27073 -2.13106 C -2.06557 2.22706 -1.25742 N -2.44777 3.30808 -1.25743 N -2.06557 0.04918 0. 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(1,18) 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(5,18) 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(9,18) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.54 estimate D2E/DX2 ! ! R16 R(13,18) 1.54 estimate D2E/DX2 ! ! R17 R(16,17) 1.1466 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(2,1,18) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,18) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,18) 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(6,5,18) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,18) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,18) 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(10,9,18) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,18) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,18) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,18) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,18) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,18) 109.4712 estimate D2E/DX2 ! ! A25 A(1,18,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,18,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,18,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,18,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,18,13) 109.4713 estimate D2E/DX2 ! ! A30 A(9,18,13) 109.4712 estimate D2E/DX2 ! ! A31 L(13,16,17,2,-1) 180.0 estimate D2E/DX2 ! ! A32 L(13,16,17,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,18,5) 59.9989 estimate D2E/DX2 ! ! D2 D(2,1,18,9) 179.9989 estimate D2E/DX2 ! ! D3 D(2,1,18,13) -60.0011 estimate D2E/DX2 ! ! D4 D(3,1,18,5) 179.9989 estimate D2E/DX2 ! ! D5 D(3,1,18,9) -60.0011 estimate D2E/DX2 ! ! D6 D(3,1,18,13) 59.9989 estimate D2E/DX2 ! ! D7 D(4,1,18,5) -60.0011 estimate D2E/DX2 ! ! D8 D(4,1,18,9) 59.9989 estimate D2E/DX2 ! ! D9 D(4,1,18,13) 179.9989 estimate D2E/DX2 ! ! D10 D(6,5,18,1) 59.9889 estimate D2E/DX2 ! ! D11 D(6,5,18,9) -60.0111 estimate D2E/DX2 ! ! D12 D(6,5,18,13) 179.9889 estimate D2E/DX2 ! ! D13 D(7,5,18,1) 179.9889 estimate D2E/DX2 ! ! D14 D(7,5,18,9) 59.9889 estimate D2E/DX2 ! ! D15 D(7,5,18,13) -60.0111 estimate D2E/DX2 ! ! D16 D(8,5,18,1) -60.0111 estimate D2E/DX2 ! ! D17 D(8,5,18,9) 179.9889 estimate D2E/DX2 ! ! D18 D(8,5,18,13) 59.9889 estimate D2E/DX2 ! ! D19 D(10,9,18,1) 59.9987 estimate D2E/DX2 ! ! D20 D(10,9,18,5) 179.9986 estimate D2E/DX2 ! ! D21 D(10,9,18,13) -60.0013 estimate D2E/DX2 ! ! D22 D(11,9,18,1) 179.9987 estimate D2E/DX2 ! ! D23 D(11,9,18,5) -60.0013 estimate D2E/DX2 ! ! D24 D(11,9,18,13) 59.9987 estimate D2E/DX2 ! ! D25 D(12,9,18,1) -60.0013 estimate D2E/DX2 ! ! D26 D(12,9,18,5) 59.9987 estimate D2E/DX2 ! ! D27 D(12,9,18,13) 179.9987 estimate D2E/DX2 ! ! D28 D(14,13,18,1) 179.9989 estimate D2E/DX2 ! ! D29 D(14,13,18,5) 59.9989 estimate D2E/DX2 ! ! D30 D(14,13,18,9) -60.0011 estimate D2E/DX2 ! ! D31 D(15,13,18,1) -60.0011 estimate D2E/DX2 ! ! D32 D(15,13,18,5) 179.9989 estimate D2E/DX2 ! ! D33 D(15,13,18,9) 59.9989 estimate D2E/DX2 ! ! D34 D(16,13,18,1) 59.9989 estimate D2E/DX2 ! ! D35 D(16,13,18,5) -60.0011 estimate D2E/DX2 ! ! D36 D(16,13,18,9) 179.9989 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.605574 0.049199 0.000000 2 1 0 -3.962228 1.058009 0.000020 3 1 0 -3.962246 -0.455183 -0.873661 4 1 0 -3.962247 -0.455216 0.873642 5 6 0 -1.552232 0.775137 1.257405 6 1 0 -1.909064 0.270851 2.131056 7 1 0 -0.482232 0.774954 1.257502 8 1 0 -1.908726 1.784003 1.257308 9 6 0 -1.552258 -1.402752 0.000000 10 1 0 -1.908950 -1.907157 -0.873640 11 1 0 -0.482258 -1.402764 -0.000023 12 1 0 -1.908911 -1.907144 0.873663 13 6 0 -1.552232 0.775137 -1.257405 14 1 0 -0.482232 0.775140 -1.257395 15 1 0 -1.908889 0.270726 -2.131056 16 6 0 -2.065570 2.227061 -1.257420 17 7 0 -2.447773 3.308084 -1.257431 18 7 0 -2.065574 0.049180 0.000000 --------------------------------------------------------------------- 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 2.732968 3.444314 2.732987 0.000000 6 H 2.732887 3.062093 3.710931 2.514721 1.070000 7 H 3.444314 3.711032 4.262112 3.710953 1.070000 8 H 2.733068 2.514897 3.711054 3.062393 1.070000 9 C 2.514810 3.444314 2.732986 2.732969 2.514809 10 H 2.732967 3.710989 2.514807 3.062213 3.444314 11 H 3.444314 4.262112 3.710993 3.710992 2.732988 12 H 2.732989 3.710996 3.062273 2.514812 2.732966 13 C 2.514809 2.732986 2.732968 3.444314 2.514810 14 H 3.444314 3.710994 3.710990 4.262112 2.732969 15 H 2.732986 3.062270 2.514809 3.710994 3.444314 16 C 2.948864 2.558348 3.307428 3.915790 2.948888 17 N 3.679941 2.989580 4.074688 4.582306 3.679975 18 N 1.540000 2.148263 2.148263 2.148263 1.540000 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 2.733067 2.732887 3.444314 0.000000 10 H 3.711053 3.710931 4.262112 1.070000 0.000000 11 H 3.062395 2.514723 3.710954 1.070000 1.747303 12 H 2.514895 3.062090 3.711031 1.070000 1.747303 13 C 3.444314 2.733068 2.732889 2.514809 2.732988 14 H 3.711032 2.514897 3.062094 2.732986 3.062273 15 H 4.262112 3.711054 3.710932 2.732968 2.514811 16 C 3.915740 3.307628 2.558272 3.875582 4.154946 17 N 4.582231 4.074922 2.989533 4.957324 5.257030 18 N 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732966 3.444314 0.000000 14 H 2.514807 3.710993 1.070000 0.000000 15 H 3.062213 3.710991 1.070000 1.747303 0.000000 16 C 4.154943 4.653784 1.540000 2.148263 2.148263 17 N 5.257035 5.659553 2.686600 3.206113 3.206113 18 N 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 18 16 C 0.000000 17 N 1.146600 0.000000 18 N 2.514810 3.513924 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4074742 1.7077743 1.6987977 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 312.9406199216 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.25D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.384944847 A.U. after 15 cycles NFock= 15 Conv=0.45D-09 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66948 -14.50896 -10.47429 -10.42570 -10.41952 Alpha occ. eigenvalues -- -10.41951 -10.40141 -1.19926 -1.07859 -0.96298 Alpha occ. eigenvalues -- -0.93809 -0.93546 -0.83773 -0.73273 -0.72161 Alpha occ. eigenvalues -- -0.71625 -0.66458 -0.65269 -0.61993 -0.60979 Alpha occ. eigenvalues -- -0.59960 -0.59703 -0.59296 -0.59260 -0.52113 Alpha occ. eigenvalues -- -0.50946 -0.50311 Alpha virt. eigenvalues -- -0.17585 -0.12991 -0.11994 -0.08630 -0.08113 Alpha virt. eigenvalues -- -0.07936 -0.06024 -0.04123 -0.03668 -0.03490 Alpha virt. eigenvalues -- -0.03005 -0.01726 -0.01640 0.00522 0.00648 Alpha virt. eigenvalues -- 0.02825 0.02888 0.03747 0.17562 0.27218 Alpha virt. eigenvalues -- 0.27274 0.28131 0.29187 0.34404 0.35073 Alpha virt. eigenvalues -- 0.39289 0.42545 0.44924 0.46903 0.48222 Alpha virt. eigenvalues -- 0.52676 0.53099 0.55532 0.57972 0.59378 Alpha virt. eigenvalues -- 0.61778 0.62271 0.63715 0.64648 0.67513 Alpha virt. eigenvalues -- 0.68573 0.68953 0.69525 0.72859 0.73990 Alpha virt. eigenvalues -- 0.74377 0.75909 0.78541 0.79268 0.79877 Alpha virt. eigenvalues -- 0.81814 0.82514 1.00069 1.03727 1.09552 Alpha virt. eigenvalues -- 1.23147 1.23538 1.25002 1.25494 1.27710 Alpha virt. eigenvalues -- 1.30227 1.34780 1.37182 1.44353 1.51429 Alpha virt. eigenvalues -- 1.53928 1.57775 1.58157 1.59215 1.62322 Alpha virt. eigenvalues -- 1.63579 1.63959 1.65459 1.67147 1.74983 Alpha virt. eigenvalues -- 1.78522 1.82962 1.83203 1.84063 1.84454 Alpha virt. eigenvalues -- 1.87860 1.88658 1.89189 1.90867 1.92947 Alpha virt. eigenvalues -- 1.93269 1.94859 1.95365 1.97313 2.08002 Alpha virt. eigenvalues -- 2.11888 2.13468 2.18141 2.21218 2.22022 Alpha virt. eigenvalues -- 2.31433 2.38268 2.40891 2.44237 2.44885 Alpha virt. eigenvalues -- 2.46266 2.49645 2.50801 2.52530 2.54152 Alpha virt. eigenvalues -- 2.61878 2.69390 2.69763 2.70642 2.71961 Alpha virt. eigenvalues -- 2.71985 2.75508 2.75569 2.79877 2.96152 Alpha virt. eigenvalues -- 3.03263 3.07847 3.08297 3.18222 3.23851 Alpha virt. eigenvalues -- 3.24381 3.25353 3.25566 3.26960 3.33121 Alpha virt. eigenvalues -- 3.34693 3.87141 3.95778 4.05022 4.29247 Alpha virt. eigenvalues -- 4.32331 4.33054 4.51491 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.935170 0.389970 0.390964 0.391916 -0.040169 -0.002636 2 H 0.389970 0.465922 -0.022937 -0.021429 -0.002418 -0.000293 3 H 0.390964 -0.022937 0.494108 -0.023830 0.003294 0.000024 4 H 0.391916 -0.021429 -0.023830 0.486659 -0.002637 0.002689 5 C -0.040169 -0.002418 0.003294 -0.002637 4.935169 0.391918 6 H -0.002636 -0.000293 0.000024 0.002689 0.391918 0.486657 7 H 0.003294 0.000029 -0.000166 0.000024 0.390963 -0.023830 8 H -0.002418 0.002281 0.000029 -0.000293 0.389968 -0.021429 9 C -0.039557 0.003146 -0.002240 -0.002276 -0.039557 -0.002276 10 H -0.002385 0.000015 0.002685 -0.000350 0.003344 0.000025 11 H 0.003344 -0.000153 0.000001 0.000025 -0.002386 -0.000350 12 H -0.002487 -0.000007 -0.000322 0.002448 -0.002486 0.002447 13 C -0.040650 -0.005303 -0.001171 0.003485 -0.040650 0.003485 14 H 0.003238 0.000106 0.000010 -0.000130 -0.002408 -0.000042 15 H -0.002408 -0.000268 0.002715 -0.000042 0.003238 -0.000130 16 C -0.006553 0.009992 -0.000950 0.000190 -0.006555 0.000190 17 N -0.001784 0.002385 -0.000012 0.000029 -0.001785 0.000029 18 N 0.231609 -0.026573 -0.027921 -0.025917 0.231609 -0.025917 7 8 9 10 11 12 1 C 0.003294 -0.002418 -0.039557 -0.002385 0.003344 -0.002487 2 H 0.000029 0.002281 0.003146 0.000015 -0.000153 -0.000007 3 H -0.000166 0.000029 -0.002240 0.002685 0.000001 -0.000322 4 H 0.000024 -0.000293 -0.002276 -0.000350 0.000025 0.002448 5 C 0.390963 0.389968 -0.039557 0.003344 -0.002386 -0.002486 6 H -0.023830 -0.021429 -0.002276 0.000025 -0.000350 0.002447 7 H 0.494110 -0.022938 -0.002240 0.000001 0.002686 -0.000322 8 H -0.022938 0.465924 0.003146 -0.000153 0.000015 -0.000007 9 C -0.002240 0.003146 4.904768 0.391813 0.391812 0.394440 10 H 0.000001 -0.000153 0.391813 0.492370 -0.024517 -0.023253 11 H 0.002686 0.000015 0.391812 -0.024517 0.492371 -0.023253 12 H -0.000322 -0.000007 0.394440 -0.023253 -0.023253 0.481574 13 C -0.001172 -0.005303 -0.039552 -0.002311 -0.002310 0.003086 14 H 0.002714 -0.000269 -0.001590 -0.000352 0.002723 -0.000039 15 H 0.000010 0.000106 -0.001590 0.002723 -0.000352 -0.000039 16 C -0.000949 0.009994 0.003286 0.000057 0.000057 -0.000155 17 N -0.000012 0.002385 -0.000036 0.000001 0.000001 0.000000 18 N -0.027920 -0.026574 0.233539 -0.027021 -0.027022 -0.025265 13 14 15 16 17 18 1 C -0.040650 0.003238 -0.002408 -0.006553 -0.001784 0.231609 2 H -0.005303 0.000106 -0.000268 0.009992 0.002385 -0.026573 3 H -0.001171 0.000010 0.002715 -0.000950 -0.000012 -0.027921 4 H 0.003485 -0.000130 -0.000042 0.000190 0.000029 -0.025917 5 C -0.040650 -0.002408 0.003238 -0.006555 -0.001785 0.231609 6 H 0.003485 -0.000042 -0.000130 0.000190 0.000029 -0.025917 7 H -0.001172 0.002714 0.000010 -0.000949 -0.000012 -0.027920 8 H -0.005303 -0.000269 0.000106 0.009994 0.002385 -0.026574 9 C -0.039552 -0.001590 -0.001590 0.003286 -0.000036 0.233539 10 H -0.002311 -0.000352 0.002723 0.000057 0.000001 -0.027021 11 H -0.002310 0.002723 -0.000352 0.000057 0.000001 -0.027022 12 H 0.003086 -0.000039 -0.000039 -0.000155 0.000000 -0.025265 13 C 5.000382 0.388722 0.388721 0.271273 -0.065448 0.224207 14 H 0.388722 0.464477 -0.022329 -0.027195 -0.000168 -0.028307 15 H 0.388721 -0.022329 0.464477 -0.027194 -0.000168 -0.028306 16 C 0.271273 -0.027195 -0.027194 4.672975 0.797208 -0.035128 17 N -0.065448 -0.000168 -0.000168 0.797208 6.658135 -0.000674 18 N 0.224207 -0.028307 -0.028306 -0.035128 -0.000674 6.840830 Mulliken charges: 1 1 C -0.208456 2 H 0.205535 3 H 0.185719 4 H 0.189438 5 C -0.208452 6 H 0.189438 7 H 0.185716 8 H 0.205534 9 C -0.195036 10 H 0.187307 11 H 0.187308 12 H 0.193640 13 C -0.079491 14 H 0.220838 15 H 0.220838 16 C 0.339456 17 N -0.390085 18 N -0.429248 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.372236 5 C 0.372237 9 C 0.373219 13 C 0.362185 16 C 0.339456 17 N -0.390085 18 N -0.429248 Electronic spatial extent (au): = 1793.1145 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.1039 Y= -2.4080 Z= 0.1917 Tot= 9.4189 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.1390 YY= -45.8197 ZZ= -34.0964 XY= 7.1065 XZ= -1.5922 YZ= 3.1301 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.2127 YY= -13.4680 ZZ= -1.7447 XY= 7.1065 XZ= -1.5922 YZ= 3.1301 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 185.3385 YYY= -132.6884 ZZZ= 35.0263 XYY= 105.1861 XXY= -48.5086 XXZ= 17.5707 XZZ= 75.3528 YZZ= -30.6778 YYZ= 25.9695 XYZ= -9.1888 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1037.5088 YYYY= -837.2845 ZZZZ= -265.2660 XXXY= 253.4802 XXXZ= -100.3903 YYYX= 316.0044 YYYZ= 157.2720 ZZZX= -83.0583 ZZZY= 108.5837 XXYY= -388.5386 XXZZ= -244.3788 YYZZ= -172.7017 XXYZ= 60.2337 YYXZ= -65.3448 ZZXY= 78.9138 N-N= 3.129406199216D+02 E-N=-1.324304521243D+03 KE= 3.034800089364D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018931649 0.000078963 0.000259622 2 1 -0.001835912 0.014227828 0.000168452 3 1 -0.001796577 -0.007666652 -0.012841091 4 1 -0.000892500 -0.007527268 0.012672167 5 6 -0.006556771 -0.008936306 -0.015350241 6 1 -0.006504641 -0.009508129 0.009236972 7 1 0.014696408 -0.001839676 -0.002738320 8 1 -0.006231266 0.012673475 -0.002530162 9 6 -0.005640740 0.020702293 -0.002744525 10 1 -0.006582026 -0.004535288 -0.012719620 11 1 0.014719074 0.002994560 0.000322808 12 1 -0.006545520 -0.003250883 0.012566771 13 6 -0.026128559 0.039853651 0.019662174 14 1 0.015292288 -0.000557274 0.002504353 15 1 -0.006882247 -0.008393770 -0.011072257 16 6 0.025475971 -0.067694278 -0.002517092 17 7 -0.011133145 0.030525556 0.000555679 18 7 -0.002385486 -0.001146803 0.004564310 ------------------------------------------------------------------- Cartesian Forces: Max 0.067694278 RMS 0.015280951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039822899 RMS 0.008468312 Search for a local minimum. Step number 1 out of a maximum of 95 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 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05044 0.05044 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.05715 0.05972 0.14384 0.14384 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22461 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 1.36980 RFO step: Lambda=-1.66039354D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04309974 RMS(Int)= 0.00055884 Iteration 2 RMS(Cart)= 0.00090580 RMS(Int)= 0.00012620 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00012620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01403 0.00000 0.03606 0.03606 2.05807 R2 2.02201 0.01470 0.00000 0.03779 0.03779 2.05980 R3 2.02201 0.01419 0.00000 0.03649 0.03649 2.05850 R4 2.91018 -0.01441 0.00000 -0.04774 -0.04774 2.86244 R5 2.02201 0.01419 0.00000 0.03649 0.03649 2.05850 R6 2.02201 0.01470 0.00000 0.03779 0.03779 2.05980 R7 2.02201 0.01403 0.00000 0.03606 0.03606 2.05807 R8 2.91018 -0.01441 0.00000 -0.04776 -0.04776 2.86242 R9 2.02201 0.01472 0.00000 0.03784 0.03784 2.05985 R10 2.02201 0.01472 0.00000 0.03785 0.03785 2.05986 R11 2.02201 0.01397 0.00000 0.03593 0.03593 2.05794 R12 2.91018 -0.01635 0.00000 -0.05418 -0.05418 2.85600 R13 2.02201 0.01529 0.00000 0.03932 0.03932 2.06133 R14 2.02201 0.01529 0.00000 0.03932 0.03932 2.06133 R15 2.91018 -0.03982 0.00000 -0.13195 -0.13195 2.77822 R16 2.91018 -0.01154 0.00000 -0.03823 -0.03823 2.87195 R17 2.16676 0.03249 0.00000 0.02344 0.02344 2.19020 A1 1.91063 0.00328 0.00000 0.02075 0.02065 1.93128 A2 1.91063 0.00359 0.00000 0.01998 0.01974 1.93037 A3 1.91063 -0.00266 0.00000 -0.01411 -0.01427 1.89636 A4 1.91063 0.00362 0.00000 0.01866 0.01833 1.92896 A5 1.91063 -0.00320 0.00000 -0.01798 -0.01818 1.89245 A6 1.91063 -0.00463 0.00000 -0.02730 -0.02757 1.88306 A7 1.91063 0.00362 0.00000 0.01867 0.01833 1.92897 A8 1.91063 0.00359 0.00000 0.01999 0.01975 1.93038 A9 1.91063 -0.00463 0.00000 -0.02730 -0.02757 1.88306 A10 1.91063 0.00328 0.00000 0.02076 0.02066 1.93129 A11 1.91063 -0.00320 0.00000 -0.01797 -0.01817 1.89246 A12 1.91063 -0.00266 0.00000 -0.01416 -0.01432 1.89631 A13 1.91063 0.00319 0.00000 0.02092 0.02085 1.93148 A14 1.91063 0.00346 0.00000 0.01815 0.01787 1.92850 A15 1.91063 -0.00273 0.00000 -0.01476 -0.01493 1.89571 A16 1.91063 0.00346 0.00000 0.01814 0.01786 1.92850 A17 1.91063 -0.00273 0.00000 -0.01476 -0.01493 1.89570 A18 1.91063 -0.00464 0.00000 -0.02769 -0.02796 1.88267 A19 1.91063 0.00297 0.00000 0.01397 0.01368 1.92432 A20 1.91063 -0.00031 0.00000 0.00236 0.00247 1.91311 A21 1.91063 -0.00362 0.00000 -0.01985 -0.01993 1.89070 A22 1.91063 -0.00031 0.00000 0.00234 0.00245 1.91309 A23 1.91063 -0.00362 0.00000 -0.01986 -0.01994 1.89069 A24 1.91063 0.00489 0.00000 0.02104 0.02115 1.93178 A25 1.91063 -0.00088 0.00000 0.00252 0.00236 1.91299 A26 1.91063 0.00035 0.00000 -0.00256 -0.00249 1.90814 A27 1.91063 0.00137 0.00000 0.01330 0.01314 1.92378 A28 1.91063 0.00035 0.00000 -0.00256 -0.00249 1.90815 A29 1.91063 0.00137 0.00000 0.01329 0.01314 1.92378 A30 1.91063 -0.00257 0.00000 -0.02399 -0.02393 1.88671 A31 3.14159 -0.00121 0.00000 -0.01801 -0.01801 3.12358 A32 3.14159 -0.00068 0.00000 -0.01020 -0.01020 3.13139 D1 1.04718 0.00043 0.00000 0.00601 0.00604 1.05322 D2 3.14157 0.00054 0.00000 0.00285 0.00291 -3.13870 D3 -1.04722 -0.00155 0.00000 -0.01996 -0.01993 -1.06715 D4 3.14157 0.00085 0.00000 0.01177 0.01170 -3.12991 D5 -1.04722 0.00097 0.00000 0.00862 0.00857 -1.03865 D6 1.04718 -0.00112 0.00000 -0.01419 -0.01427 1.03291 D7 -1.04722 0.00049 0.00000 0.00690 0.00692 -1.04030 D8 1.04718 0.00061 0.00000 0.00375 0.00379 1.05097 D9 3.14157 -0.00148 0.00000 -0.01907 -0.01905 3.12253 D10 1.04700 -0.00050 0.00000 -0.00695 -0.00697 1.04004 D11 -1.04739 -0.00061 0.00000 -0.00379 -0.00384 -1.05123 D12 3.14140 0.00148 0.00000 0.01902 0.01900 -3.12279 D13 3.14140 -0.00085 0.00000 -0.01180 -0.01173 3.12967 D14 1.04700 -0.00097 0.00000 -0.00865 -0.00860 1.03841 D15 -1.04739 0.00112 0.00000 0.01416 0.01424 -1.03315 D16 -1.04739 -0.00043 0.00000 -0.00604 -0.00607 -1.05346 D17 3.14140 -0.00054 0.00000 -0.00289 -0.00294 3.13846 D18 1.04700 0.00155 0.00000 0.01992 0.01989 1.06690 D19 1.04717 0.00004 0.00000 -0.00375 -0.00365 1.04353 D20 3.14157 -0.00060 0.00000 -0.00380 -0.00380 3.13777 D21 -1.04722 -0.00028 0.00000 -0.00378 -0.00372 -1.05094 D22 3.14157 0.00060 0.00000 0.00380 0.00379 -3.13783 D23 -1.04722 -0.00004 0.00000 0.00375 0.00364 -1.04358 D24 1.04717 0.00028 0.00000 0.00377 0.00372 1.05089 D25 -1.04722 0.00032 0.00000 0.00002 0.00007 -1.04715 D26 1.04717 -0.00032 0.00000 -0.00003 -0.00008 1.04709 D27 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D28 3.14157 0.00070 0.00000 0.01332 0.01330 -3.12832 D29 1.04718 0.00010 0.00000 -0.00605 -0.00625 1.04093 D30 -1.04722 0.00040 0.00000 0.00363 0.00352 -1.04369 D31 -1.04722 -0.00010 0.00000 0.00612 0.00631 -1.04090 D32 3.14157 -0.00070 0.00000 -0.01325 -0.01323 3.12835 D33 1.04718 -0.00040 0.00000 -0.00357 -0.00346 1.04372 D34 1.04718 0.00030 0.00000 0.00970 0.00979 1.05696 D35 -1.04722 -0.00030 0.00000 -0.00967 -0.00976 -1.05697 D36 3.14157 0.00000 0.00000 0.00001 0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.039823 0.000015 NO RMS Force 0.008468 0.000010 NO Maximum Displacement 0.141431 0.000060 NO RMS Displacement 0.043322 0.000040 NO Predicted change in Energy=-8.763711D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.590559 0.049936 0.014250 2 1 0 -3.950296 1.077807 0.027519 3 1 0 -3.933866 -0.466011 -0.882431 4 1 0 -3.914895 -0.481248 0.908258 5 6 0 -1.569221 0.764566 1.252048 6 1 0 -1.940882 0.216886 2.117215 7 1 0 -0.479430 0.755072 1.233085 8 1 0 -1.944489 1.786949 1.255520 9 6 0 -1.559970 -1.353553 -0.015797 10 1 0 -1.934276 -1.845522 -0.913583 11 1 0 -0.470244 -1.327922 -0.017111 12 1 0 -1.928442 -1.857138 0.876718 13 6 0 -1.564552 0.774721 -1.237047 14 1 0 -0.474055 0.757149 -1.217845 15 1 0 -1.935488 0.240486 -2.112751 16 6 0 -2.035117 2.167101 -1.272499 17 7 0 -2.417478 3.261190 -1.279736 18 7 0 -2.075933 0.066797 0.006752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089085 0.000000 3 H 1.089999 1.792108 0.000000 4 H 1.089312 1.790979 1.790854 0.000000 5 C 2.475610 2.695758 3.414947 2.678140 0.000000 6 H 2.678015 3.024195 3.665543 2.417787 1.089311 7 H 3.414952 3.688422 4.230789 3.665573 1.089997 8 H 2.695832 2.456447 3.688398 3.024535 1.089084 9 C 2.468597 3.409845 2.678463 2.675905 2.468592 10 H 2.682705 3.673671 2.429482 3.017151 3.411126 11 H 3.411135 4.230873 3.672649 3.665895 2.682727 12 H 2.672717 3.663732 3.008582 2.416623 2.672686 13 C 2.489129 2.717124 2.697929 3.421098 2.489120 14 H 3.425026 3.706482 3.684958 4.230050 2.701817 15 H 2.701796 3.056356 2.450783 3.683130 3.425008 16 C 2.925322 2.558226 3.269660 3.911908 2.925321 17 N 3.655499 2.970793 4.043428 4.586439 3.655489 18 N 1.514738 2.129744 2.127545 2.120106 1.514728 6 7 8 9 10 6 H 0.000000 7 H 1.790858 0.000000 8 H 1.790986 1.792114 0.000000 9 C 2.676026 2.678352 3.409817 0.000000 10 H 3.665966 3.672580 4.230834 1.090026 0.000000 11 H 3.017376 2.429391 3.673610 1.090029 1.793031 12 H 2.416726 3.008368 3.663758 1.089015 1.790348 13 C 3.421093 2.698041 2.716955 2.453777 2.665896 14 H 3.683218 2.450937 3.056174 2.660675 2.999786 15 H 4.230035 3.685040 3.706329 2.660674 2.406124 16 C 3.911826 3.269853 2.558048 3.768297 4.029904 17 N 4.586306 4.043628 2.970627 4.860937 5.142573 18 N 2.120099 2.127542 2.129699 1.511331 2.126981 11 12 13 14 15 11 H 0.000000 12 H 1.790347 0.000000 13 C 2.665870 3.395159 0.000000 14 H 2.406096 3.651976 1.090808 0.000000 15 H 2.999758 3.651985 1.090807 1.789856 0.000000 16 C 4.029890 4.563443 1.470173 2.104250 2.104232 17 N 5.142557 5.575548 2.629037 3.170323 3.170313 18 N 2.126981 2.116630 1.519771 2.131252 2.131240 16 17 18 16 C 0.000000 17 N 1.159002 0.000000 18 N 2.459558 3.460614 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4886539 1.7664090 1.7507112 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.3811165519 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.12D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe3CH2CN_OPT.chk" B after Tr= 0.000007 -0.020716 0.011959 Rot= 0.999994 0.002874 0.001017 0.001763 Ang= 0.40 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393485132 A.U. after 14 cycles NFock= 14 Conv=0.54D-09 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002229466 0.000246811 -0.000134391 2 1 -0.001072611 -0.000120481 0.000007577 3 1 -0.001099390 -0.000009250 0.000165324 4 1 -0.000981192 -0.000000069 -0.000194837 5 6 -0.000750269 -0.000805639 -0.001957348 6 1 0.000487597 0.000518068 0.000702841 7 1 0.000231512 0.000463906 0.000982480 8 1 0.000407121 0.000404674 0.000915838 9 6 -0.000505784 0.002134310 -0.000410628 10 1 0.000416727 -0.001145183 0.000297106 11 1 0.000161669 -0.001241585 0.000137826 12 1 0.000661296 -0.001470930 -0.000231591 13 6 -0.004679554 0.010722102 0.001449365 14 1 0.001461303 -0.001883733 -0.000878926 15 1 0.001118174 -0.002008454 -0.001092598 16 6 0.002509556 -0.005081995 -0.001158327 17 7 -0.000433492 0.001233296 -0.000006129 18 7 -0.000162130 -0.001955848 0.001406420 ------------------------------------------------------------------- Cartesian Forces: Max 0.010722102 RMS 0.002021152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004281193 RMS 0.001028832 Search for a local minimum. Step number 2 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.54D-03 DEPred=-8.76D-03 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 5.0454D-01 7.0725D-01 Trust test= 9.75D-01 RLast= 2.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04560 Eigenvalues --- 0.04782 0.04886 0.05044 0.05047 0.05663 Eigenvalues --- 0.05875 0.05887 0.05888 0.05964 0.05966 Eigenvalues --- 0.05967 0.06111 0.14266 0.14487 0.15950 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16883 Eigenvalues --- 0.22122 0.27167 0.28519 0.28519 0.28519 Eigenvalues --- 0.30218 0.36884 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37920 1.36367 RFO step: Lambda=-5.37074814D-04 EMin= 2.29999998D-03 Quartic linear search produced a step of 0.01144. Iteration 1 RMS(Cart)= 0.01445407 RMS(Int)= 0.00010750 Iteration 2 RMS(Cart)= 0.00014124 RMS(Int)= 0.00004119 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05807 0.00024 0.00041 0.00140 0.00182 2.05989 R2 2.05980 0.00021 0.00043 0.00137 0.00180 2.06160 R3 2.05850 0.00013 0.00042 0.00112 0.00154 2.06004 R4 2.86244 0.00092 -0.00055 0.00228 0.00174 2.86418 R5 2.05850 0.00013 0.00042 0.00112 0.00153 2.06003 R6 2.05980 0.00021 0.00043 0.00136 0.00179 2.06159 R7 2.05807 0.00024 0.00041 0.00141 0.00182 2.05989 R8 2.86242 0.00092 -0.00055 0.00229 0.00174 2.86416 R9 2.05985 0.00013 0.00043 0.00114 0.00157 2.06142 R10 2.05986 0.00013 0.00043 0.00115 0.00158 2.06144 R11 2.05794 0.00027 0.00041 0.00147 0.00188 2.05982 R12 2.85600 0.00187 -0.00062 0.00552 0.00490 2.86090 R13 2.06133 0.00148 0.00045 0.00482 0.00527 2.06660 R14 2.06133 0.00148 0.00045 0.00483 0.00528 2.06661 R15 2.77822 -0.00428 -0.00151 -0.01786 -0.01937 2.75885 R16 2.87195 0.00276 -0.00044 0.00899 0.00855 2.88050 R17 2.19020 0.00131 0.00027 0.00147 0.00174 2.19193 A1 1.93128 -0.00109 0.00024 -0.00604 -0.00583 1.92545 A2 1.93037 -0.00102 0.00023 -0.00594 -0.00574 1.92464 A3 1.89636 0.00116 -0.00016 0.00726 0.00707 1.90342 A4 1.92896 -0.00111 0.00021 -0.00717 -0.00698 1.92198 A5 1.89245 0.00119 -0.00021 0.00710 0.00686 1.89931 A6 1.88306 0.00101 -0.00032 0.00565 0.00531 1.88837 A7 1.92897 -0.00111 0.00021 -0.00717 -0.00698 1.92198 A8 1.93038 -0.00102 0.00023 -0.00594 -0.00573 1.92465 A9 1.88306 0.00101 -0.00032 0.00564 0.00530 1.88837 A10 1.93129 -0.00109 0.00024 -0.00604 -0.00583 1.92546 A11 1.89246 0.00119 -0.00021 0.00709 0.00686 1.89932 A12 1.89631 0.00116 -0.00016 0.00727 0.00708 1.90339 A13 1.93148 -0.00120 0.00024 -0.00696 -0.00676 1.92472 A14 1.92850 -0.00150 0.00020 -0.00923 -0.00907 1.91943 A15 1.89571 0.00126 -0.00017 0.00766 0.00745 1.90316 A16 1.92850 -0.00150 0.00020 -0.00922 -0.00907 1.91943 A17 1.89570 0.00127 -0.00017 0.00773 0.00752 1.90322 A18 1.88267 0.00187 -0.00032 0.01113 0.01076 1.89344 A19 1.92432 -0.00103 0.00016 -0.02137 -0.02147 1.90285 A20 1.91311 -0.00037 0.00003 0.00793 0.00792 1.92103 A21 1.89070 -0.00096 -0.00023 -0.00842 -0.00878 1.88192 A22 1.91309 -0.00037 0.00003 0.00795 0.00794 1.92102 A23 1.89069 -0.00096 -0.00023 -0.00841 -0.00877 1.88192 A24 1.93178 0.00370 0.00024 0.02180 0.02200 1.95379 A25 1.91299 -0.00007 0.00003 0.00096 0.00098 1.91398 A26 1.90814 0.00012 -0.00003 0.00132 0.00129 1.90943 A27 1.92378 0.00005 0.00015 0.00001 0.00016 1.92394 A28 1.90815 0.00012 -0.00003 0.00138 0.00135 1.90950 A29 1.92378 0.00005 0.00015 0.00004 0.00019 1.92397 A30 1.88671 -0.00027 -0.00027 -0.00374 -0.00401 1.88269 A31 3.12358 -0.00001 -0.00021 -0.00040 -0.00061 3.12297 A32 3.13139 0.00000 -0.00012 -0.00018 -0.00029 3.13110 D1 1.05322 -0.00006 0.00007 -0.00244 -0.00237 1.05084 D2 -3.13870 0.00012 0.00003 0.00064 0.00067 -3.13803 D3 -1.06715 -0.00011 -0.00023 -0.00313 -0.00336 -1.07050 D4 -3.12991 0.00000 0.00013 -0.00133 -0.00119 -3.13110 D5 -1.03865 0.00018 0.00010 0.00175 0.00185 -1.03679 D6 1.03291 -0.00005 -0.00016 -0.00201 -0.00217 1.03074 D7 -1.04030 -0.00008 0.00008 -0.00269 -0.00262 -1.04291 D8 1.05097 0.00010 0.00004 0.00038 0.00043 1.05140 D9 3.12253 -0.00013 -0.00022 -0.00338 -0.00360 3.11893 D10 1.04004 0.00008 -0.00008 0.00299 0.00291 1.04294 D11 -1.05123 -0.00010 -0.00004 -0.00005 -0.00010 -1.05132 D12 -3.12279 0.00013 0.00022 0.00365 0.00387 -3.11891 D13 3.12967 0.00000 -0.00013 0.00161 0.00147 3.13114 D14 1.03841 -0.00018 -0.00010 -0.00143 -0.00153 1.03687 D15 -1.03315 0.00005 0.00016 0.00228 0.00244 -1.03071 D16 -1.05346 0.00006 -0.00007 0.00273 0.00266 -1.05080 D17 3.13846 -0.00012 -0.00003 -0.00031 -0.00035 3.13811 D18 1.06690 0.00011 0.00023 0.00339 0.00363 1.07052 D19 1.04353 -0.00005 -0.00004 -0.00179 -0.00183 1.04170 D20 3.13777 0.00002 -0.00004 0.00102 0.00098 3.13875 D21 -1.05094 -0.00002 -0.00004 -0.00035 -0.00039 -1.05133 D22 -3.13783 -0.00002 0.00004 -0.00115 -0.00111 -3.13894 D23 -1.04358 0.00005 0.00004 0.00166 0.00170 -1.04188 D24 1.05089 0.00002 0.00004 0.00029 0.00033 1.05122 D25 -1.04715 -0.00003 0.00000 -0.00145 -0.00145 -1.04860 D26 1.04709 0.00003 0.00000 0.00136 0.00136 1.04846 D27 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D28 -3.12832 0.00115 0.00015 0.01818 0.01827 -3.11004 D29 1.04093 0.00117 -0.00007 0.01695 0.01681 1.05775 D30 -1.04369 0.00116 0.00004 0.01752 0.01750 -1.02620 D31 -1.04090 -0.00117 0.00007 -0.01699 -0.01686 -1.05776 D32 3.12835 -0.00115 -0.00015 -0.01823 -0.01832 3.11003 D33 1.04372 -0.00116 -0.00004 -0.01765 -0.01763 1.02609 D34 1.05696 -0.00001 0.00011 0.00061 0.00072 1.05769 D35 -1.05697 0.00001 -0.00011 -0.00062 -0.00074 -1.05771 D36 3.14159 0.00000 0.00000 -0.00005 -0.00005 3.14153 Item Value Threshold Converged? Maximum Force 0.004281 0.000015 NO RMS Force 0.001029 0.000010 NO Maximum Displacement 0.068216 0.000060 NO RMS Displacement 0.014402 0.000040 NO Predicted change in Energy=-2.702327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.595447 0.048909 0.020490 2 1 0 -3.965695 1.073942 0.041074 3 1 0 -3.945657 -0.462437 -0.877316 4 1 0 -3.923013 -0.488967 0.910300 5 6 0 -1.572202 0.764219 1.259503 6 1 0 -1.935984 0.213511 2.127116 7 1 0 -0.481367 0.762396 1.244173 8 1 0 -1.948842 1.786994 1.276190 9 6 0 -1.557235 -1.350220 -0.022241 10 1 0 -1.928395 -1.844860 -0.920874 11 1 0 -0.466599 -1.328192 -0.025881 12 1 0 -1.916183 -1.871711 0.865073 13 6 0 -1.570233 0.785852 -1.234160 14 1 0 -0.477355 0.750006 -1.217212 15 1 0 -1.931458 0.235876 -2.107664 16 6 0 -2.025129 2.171906 -1.291598 17 7 0 -2.398435 3.269847 -1.315834 18 7 0 -2.079967 0.070196 0.011426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090046 0.000000 3 H 1.090952 1.790056 0.000000 4 H 1.090125 1.788871 1.787956 0.000000 5 C 2.477971 2.703572 3.421106 2.686769 0.000000 6 H 2.686780 3.035068 3.677268 2.433598 1.090123 7 H 3.421105 3.699330 4.242904 3.677269 1.090944 8 H 2.703522 2.470152 3.699297 3.035000 1.090048 9 C 2.472589 3.417784 2.687726 2.684827 2.472639 10 H 2.692878 3.687186 2.445882 3.028225 3.418803 11 H 3.418808 4.244809 3.684877 3.677979 2.693094 12 H 2.687384 3.681894 3.023366 2.437497 2.687383 13 C 2.493736 2.729002 2.707065 3.429205 2.493758 14 H 3.427235 3.722463 3.689805 4.234846 2.707953 15 H 2.707925 3.075313 2.461380 3.687790 3.427248 16 C 2.948658 2.597563 3.286307 3.940883 2.948702 17 N 3.686874 3.019851 4.064005 4.626953 3.686895 18 N 1.515657 2.136435 2.134095 2.125431 1.515648 6 7 8 9 10 6 H 0.000000 7 H 1.787952 0.000000 8 H 1.788879 1.790058 0.000000 9 C 2.684854 2.687832 3.417805 0.000000 10 H 3.677933 3.684983 4.244747 1.090858 0.000000 11 H 3.028421 2.446183 3.687386 1.090865 1.790197 12 H 2.437477 3.023397 3.681876 1.090011 1.786191 13 C 3.429216 2.707086 2.729009 2.455956 2.673401 14 H 3.687811 2.461419 3.075333 2.646704 2.987752 15 H 4.234842 3.689824 3.722465 2.646645 2.395401 16 C 3.940921 3.286343 2.597597 3.773004 4.034998 17 N 4.626981 4.064000 3.019864 4.870935 5.151423 18 N 2.125421 2.134086 2.136403 1.513923 2.135322 11 12 13 14 15 11 H 0.000000 12 H 1.786199 0.000000 13 C 2.673411 3.404277 0.000000 14 H 2.395473 3.644110 1.093597 0.000000 15 H 2.987632 3.644081 1.093603 1.780913 0.000000 16 C 4.035064 4.584096 1.459923 2.103079 2.103082 17 N 5.151498 5.605760 2.619698 3.170153 3.170180 18 N 2.135377 2.127567 1.524295 2.130741 2.130739 16 17 18 16 C 0.000000 17 N 1.159921 0.000000 18 N 2.473472 3.478621 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4681438 1.7528664 1.7363920 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.6918154226 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe3CH2CN_OPT.chk" B after Tr= -0.000229 -0.000815 0.000860 Rot= 0.999998 0.001660 0.000588 0.001017 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393742855 A.U. after 12 cycles NFock= 12 Conv=0.88D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000603695 0.000043671 -0.000023371 2 1 0.000180546 -0.000195668 -0.000059512 3 1 0.000104516 0.000175637 0.000282262 4 1 -0.000007272 0.000181217 -0.000248831 5 6 -0.000203067 -0.000241402 -0.000520201 6 1 0.000119822 0.000225587 -0.000171274 7 1 -0.000347035 0.000015365 0.000005740 8 1 0.000080656 -0.000231487 -0.000121980 9 6 -0.000074640 0.000509617 -0.000173545 10 1 0.000037387 0.000173925 0.000292548 11 1 -0.000333274 0.000044113 0.000066591 12 1 0.000042086 0.000198174 -0.000183218 13 6 0.000086086 0.000958007 -0.000694754 14 1 -0.000063875 -0.000557758 -0.000246716 15 1 0.000485519 -0.000363896 0.000089206 16 6 -0.000729884 0.000860028 0.000702200 17 7 0.000273548 -0.000696263 -0.000048096 18 7 -0.000254812 -0.001098866 0.001052953 ------------------------------------------------------------------- Cartesian Forces: Max 0.001098866 RMS 0.000403485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001270569 RMS 0.000295881 Search for a local minimum. Step number 3 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.58D-04 DEPred=-2.70D-04 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 6.85D-02 DXNew= 8.4853D-01 2.0561D-01 Trust test= 9.54D-01 RLast= 6.85D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04514 Eigenvalues --- 0.04770 0.04915 0.05044 0.05045 0.05504 Eigenvalues --- 0.05519 0.05801 0.05813 0.05832 0.05866 Eigenvalues --- 0.05905 0.05912 0.14248 0.14553 0.15705 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16040 0.16725 Eigenvalues --- 0.24048 0.26660 0.28519 0.28519 0.29006 Eigenvalues --- 0.32843 0.36957 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37238 0.38231 1.36993 RFO step: Lambda=-3.46780340D-05 EMin= 2.29999412D-03 Quartic linear search produced a step of -0.04036. Iteration 1 RMS(Cart)= 0.00481078 RMS(Int)= 0.00001248 Iteration 2 RMS(Cart)= 0.00001389 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05989 -0.00025 -0.00007 -0.00038 -0.00046 2.05943 R2 2.06160 -0.00035 -0.00007 -0.00064 -0.00071 2.06089 R3 2.06004 -0.00029 -0.00006 -0.00052 -0.00058 2.05945 R4 2.86418 -0.00088 -0.00007 -0.00288 -0.00295 2.86122 R5 2.06003 -0.00029 -0.00006 -0.00052 -0.00058 2.05945 R6 2.06159 -0.00035 -0.00007 -0.00064 -0.00071 2.06087 R7 2.05989 -0.00025 -0.00007 -0.00038 -0.00046 2.05944 R8 2.86416 -0.00089 -0.00007 -0.00289 -0.00297 2.86119 R9 2.06142 -0.00033 -0.00006 -0.00062 -0.00069 2.06073 R10 2.06144 -0.00033 -0.00006 -0.00062 -0.00069 2.06075 R11 2.05982 -0.00026 -0.00008 -0.00041 -0.00048 2.05934 R12 2.86090 -0.00098 -0.00020 -0.00291 -0.00311 2.85779 R13 2.06660 -0.00005 -0.00021 0.00047 0.00026 2.06686 R14 2.06661 -0.00005 -0.00021 0.00047 0.00026 2.06687 R15 2.75885 0.00027 0.00078 -0.00127 -0.00049 2.75836 R16 2.88050 0.00027 -0.00035 0.00169 0.00134 2.88184 R17 2.19193 -0.00075 -0.00007 -0.00031 -0.00038 2.19156 A1 1.92545 0.00003 0.00024 -0.00083 -0.00060 1.92485 A2 1.92464 0.00001 0.00023 -0.00040 -0.00017 1.92446 A3 1.90342 -0.00019 -0.00029 -0.00069 -0.00097 1.90245 A4 1.92198 -0.00004 0.00028 -0.00049 -0.00021 1.92177 A5 1.89931 0.00001 -0.00028 0.00066 0.00039 1.89970 A6 1.88837 0.00019 -0.00021 0.00182 0.00160 1.88997 A7 1.92198 -0.00004 0.00028 -0.00049 -0.00021 1.92178 A8 1.92465 0.00001 0.00023 -0.00040 -0.00017 1.92448 A9 1.88837 0.00019 -0.00021 0.00181 0.00160 1.88996 A10 1.92546 0.00003 0.00024 -0.00083 -0.00059 1.92487 A11 1.89932 0.00001 -0.00028 0.00067 0.00039 1.89971 A12 1.90339 -0.00019 -0.00029 -0.00070 -0.00098 1.90241 A13 1.92472 0.00009 0.00027 0.00035 0.00063 1.92535 A14 1.91943 0.00005 0.00037 -0.00076 -0.00040 1.91903 A15 1.90316 -0.00003 -0.00030 0.00061 0.00031 1.90346 A16 1.91943 0.00006 0.00037 -0.00077 -0.00040 1.91903 A17 1.90322 -0.00004 -0.00030 0.00060 0.00030 1.90352 A18 1.89344 -0.00013 -0.00043 -0.00001 -0.00044 1.89299 A19 1.90285 -0.00030 0.00087 -0.00613 -0.00526 1.89759 A20 1.92103 0.00069 -0.00032 0.00524 0.00492 1.92595 A21 1.88192 0.00009 0.00035 -0.00119 -0.00083 1.88109 A22 1.92102 0.00069 -0.00032 0.00525 0.00493 1.92595 A23 1.88192 0.00009 0.00035 -0.00119 -0.00083 1.88109 A24 1.95379 -0.00127 -0.00089 -0.00240 -0.00329 1.95050 A25 1.91398 0.00003 -0.00004 -0.00081 -0.00085 1.91312 A26 1.90943 0.00005 -0.00005 0.00187 0.00182 1.91125 A27 1.92394 -0.00015 -0.00001 -0.00239 -0.00240 1.92154 A28 1.90950 0.00005 -0.00005 0.00187 0.00182 1.91131 A29 1.92397 -0.00016 -0.00001 -0.00240 -0.00241 1.92156 A30 1.88269 0.00019 0.00016 0.00196 0.00212 1.88481 A31 3.12297 0.00014 0.00002 0.00248 0.00250 3.12547 A32 3.13110 0.00008 0.00001 0.00143 0.00144 3.13253 D1 1.05084 -0.00008 0.00010 0.00367 0.00377 1.05461 D2 -3.13803 0.00002 -0.00003 0.00663 0.00660 -3.13143 D3 -1.07050 0.00019 0.00014 0.00873 0.00886 -1.06164 D4 -3.13110 -0.00015 0.00005 0.00265 0.00269 -3.12841 D5 -1.03679 -0.00005 -0.00007 0.00560 0.00553 -1.03127 D6 1.03074 0.00012 0.00009 0.00770 0.00779 1.03853 D7 -1.04291 -0.00009 0.00011 0.00349 0.00360 -1.03932 D8 1.05140 0.00001 -0.00002 0.00645 0.00643 1.05783 D9 3.11893 0.00018 0.00015 0.00855 0.00869 3.12762 D10 1.04294 0.00009 -0.00012 -0.00355 -0.00366 1.03928 D11 -1.05132 -0.00001 0.00000 -0.00650 -0.00650 -1.05782 D12 -3.11891 -0.00018 -0.00016 -0.00860 -0.00875 -3.12767 D13 3.13114 0.00015 -0.00006 -0.00270 -0.00276 3.12838 D14 1.03687 0.00005 0.00006 -0.00566 -0.00560 1.03128 D15 -1.03071 -0.00012 -0.00010 -0.00775 -0.00785 -1.03856 D16 -1.05080 0.00008 -0.00011 -0.00373 -0.00383 -1.05464 D17 3.13811 -0.00002 0.00001 -0.00668 -0.00667 3.13144 D18 1.07052 -0.00019 -0.00015 -0.00878 -0.00892 1.06160 D19 1.04170 -0.00008 0.00007 -0.00115 -0.00107 1.04062 D20 3.13875 0.00002 -0.00004 0.00016 0.00012 3.13887 D21 -1.05133 -0.00003 0.00002 -0.00050 -0.00049 -1.05182 D22 -3.13894 -0.00002 0.00004 0.00001 0.00006 -3.13888 D23 -1.04188 0.00008 -0.00007 0.00132 0.00125 -1.04064 D24 1.05122 0.00003 -0.00001 0.00066 0.00064 1.05187 D25 -1.04860 -0.00005 0.00006 -0.00057 -0.00052 -1.04911 D26 1.04846 0.00005 -0.00006 0.00073 0.00068 1.04913 D27 3.14156 0.00000 0.00000 0.00007 0.00007 -3.14155 D28 -3.11004 0.00005 -0.00074 0.00221 0.00148 -3.10856 D29 1.05775 0.00021 -0.00068 0.00635 0.00567 1.06342 D30 -1.02620 0.00013 -0.00071 0.00429 0.00358 -1.02262 D31 -1.05776 -0.00021 0.00068 -0.00627 -0.00558 -1.06334 D32 3.11003 -0.00005 0.00074 -0.00213 -0.00139 3.10864 D33 1.02609 -0.00013 0.00071 -0.00419 -0.00348 1.02261 D34 1.05769 -0.00008 -0.00003 -0.00202 -0.00205 1.05564 D35 -1.05771 0.00008 0.00003 0.00212 0.00215 -1.05556 D36 3.14153 0.00000 0.00000 0.00005 0.00006 3.14159 Item Value Threshold Converged? Maximum Force 0.001271 0.000015 NO RMS Force 0.000296 0.000010 NO Maximum Displacement 0.018826 0.000060 NO RMS Displacement 0.004812 0.000040 NO Predicted change in Energy=-1.781880D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.593069 0.049380 0.019634 2 1 0 -3.960473 1.075291 0.033534 3 1 0 -3.943955 -0.465813 -0.875245 4 1 0 -3.923632 -0.482046 0.911830 5 6 0 -1.572513 0.763754 1.256971 6 1 0 -1.940324 0.219186 2.126370 7 1 0 -0.482028 0.758153 1.244787 8 1 0 -1.945018 1.787864 1.267691 9 6 0 -1.556850 -1.350861 -0.022480 10 1 0 -1.928126 -1.845714 -0.920506 11 1 0 -0.466570 -1.329103 -0.025501 12 1 0 -1.915935 -1.871961 0.864696 13 6 0 -1.570760 0.786814 -1.233880 14 1 0 -0.477802 0.748494 -1.218808 15 1 0 -1.929393 0.235325 -2.107672 16 6 0 -2.029444 2.171619 -1.284290 17 7 0 -2.404192 3.268912 -1.305872 18 7 0 -2.079112 0.067973 0.011305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089804 0.000000 3 H 1.090574 1.789177 0.000000 4 H 1.089816 1.788312 1.787264 0.000000 5 C 2.474668 2.701149 3.417881 2.683076 0.000000 6 H 2.683047 3.032142 3.673343 2.429062 1.089814 7 H 3.417885 3.696930 4.239996 3.673362 1.090567 8 H 2.701120 2.468393 3.696889 3.032168 1.089806 9 C 2.471566 3.415664 2.684919 2.688760 2.471606 10 H 2.692077 3.684141 2.443305 3.033000 3.417190 11 H 3.417199 4.241693 3.682328 3.680675 2.692191 12 H 2.686719 3.682018 3.019521 2.442321 2.686784 13 C 2.490952 2.720346 2.707351 3.427839 2.490958 14 H 3.424528 3.715394 3.688739 4.234099 2.707047 15 H 2.706996 3.068484 2.463520 3.689039 3.424532 16 C 2.940925 2.582144 3.284618 3.931008 2.940897 17 N 3.679101 3.004661 4.062571 4.614822 3.679086 18 N 1.514095 2.134175 2.132730 2.125022 1.514079 6 7 8 9 10 6 H 0.000000 7 H 1.787261 0.000000 8 H 1.788324 1.789181 0.000000 9 C 2.688802 2.684986 3.415672 0.000000 10 H 3.680681 3.682365 4.241625 1.090493 0.000000 11 H 3.033100 2.443462 3.684242 1.090501 1.789991 12 H 2.442399 3.019612 3.682061 1.089756 1.785436 13 C 3.427836 2.707388 2.720300 2.457100 2.675093 14 H 3.689086 2.463617 3.068500 2.646288 2.987029 15 H 4.234087 3.688793 3.715333 2.646281 2.395849 16 C 3.930972 3.284602 2.582054 3.771389 4.035042 17 N 4.614790 4.062571 3.004592 4.869023 5.151169 18 N 2.125000 2.132721 2.134130 1.512280 2.133839 11 12 13 14 15 11 H 0.000000 12 H 1.785442 0.000000 13 C 2.675168 3.404740 0.000000 14 H 2.395938 3.643625 1.093734 0.000000 15 H 2.987093 3.643598 1.093741 1.777791 0.000000 16 C 4.035118 4.580563 1.459662 2.106457 2.106466 17 N 5.151259 5.601637 2.619274 3.173494 3.173478 18 N 2.133886 2.125617 1.525005 2.130841 2.130842 16 17 18 16 C 0.000000 17 N 1.159722 0.000000 18 N 2.471105 3.476585 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4778502 1.7563018 1.7396497 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9153830342 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe3CH2CN_OPT.chk" B after Tr= -0.000151 0.001891 -0.000838 Rot= 1.000000 -0.000664 -0.000235 -0.000405 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393760326 A.U. after 10 cycles NFock= 10 Conv=0.54D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021799 -0.000033851 -0.000041614 2 1 -0.000010838 -0.000105695 0.000033840 3 1 0.000009102 0.000044884 0.000061522 4 1 -0.000000722 0.000030456 -0.000065423 5 6 0.000041812 -0.000026986 -0.000028419 6 1 0.000039829 0.000044530 -0.000040749 7 1 -0.000074490 0.000015705 0.000010663 8 1 0.000025852 -0.000093137 0.000056960 9 6 -0.000050906 0.000200122 -0.000032303 10 1 0.000003373 0.000049889 0.000069961 11 1 -0.000081997 0.000020299 0.000017746 12 1 -0.000000046 0.000049397 -0.000028665 13 6 0.000324179 -0.000101687 -0.000468090 14 1 -0.000111683 0.000011331 -0.000047631 15 1 0.000070129 0.000077310 0.000064204 16 6 -0.000107289 0.000469377 -0.000101357 17 7 0.000068982 -0.000268132 0.000044122 18 7 -0.000167086 -0.000383814 0.000495233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495233 RMS 0.000150388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000585550 RMS 0.000092120 Search for a local minimum. Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.75D-05 DEPred=-1.78D-05 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 8.4853D-01 9.5040D-02 Trust test= 9.80D-01 RLast= 3.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00246 0.04697 Eigenvalues --- 0.04823 0.04898 0.05044 0.05164 0.05362 Eigenvalues --- 0.05517 0.05815 0.05817 0.05858 0.05869 Eigenvalues --- 0.05894 0.05912 0.14256 0.14515 0.15674 Eigenvalues --- 0.15976 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16132 0.16614 Eigenvalues --- 0.23726 0.25461 0.28183 0.28519 0.28725 Eigenvalues --- 0.33673 0.37104 0.37224 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37292 0.37621 1.36323 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.39590127D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97930 0.02070 Iteration 1 RMS(Cart)= 0.00218920 RMS(Int)= 0.00000366 Iteration 2 RMS(Cart)= 0.00000382 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 2.05943 -0.00010 0.00001 -0.00030 -0.00029 2.05914 R2 2.06089 -0.00007 0.00001 -0.00027 -0.00026 2.06063 R3 2.05945 -0.00007 0.00001 -0.00024 -0.00023 2.05922 R4 2.86122 -0.00002 0.00006 -0.00042 -0.00036 2.86086 R5 2.05945 -0.00007 0.00001 -0.00024 -0.00023 2.05922 R6 2.06087 -0.00007 0.00001 -0.00027 -0.00026 2.06061 R7 2.05944 -0.00010 0.00001 -0.00030 -0.00029 2.05915 R8 2.86119 -0.00002 0.00006 -0.00042 -0.00036 2.86083 R9 2.06073 -0.00008 0.00001 -0.00029 -0.00028 2.06046 R10 2.06075 -0.00008 0.00001 -0.00029 -0.00028 2.06047 R11 2.05934 -0.00005 0.00001 -0.00017 -0.00016 2.05918 R12 2.85779 -0.00035 0.00006 -0.00155 -0.00149 2.85631 R13 2.06686 -0.00011 -0.00001 -0.00025 -0.00026 2.06660 R14 2.06687 -0.00011 -0.00001 -0.00025 -0.00026 2.06661 R15 2.75836 0.00020 0.00001 0.00060 0.00061 2.75897 R16 2.88184 0.00059 -0.00003 0.00216 0.00213 2.88398 R17 2.19156 -0.00028 0.00001 -0.00024 -0.00023 2.19132 A1 1.92485 -0.00002 0.00001 -0.00012 -0.00011 1.92474 A2 1.92446 -0.00004 0.00000 -0.00033 -0.00032 1.92414 A3 1.90245 0.00006 0.00002 0.00029 0.00031 1.90276 A4 1.92177 -0.00002 0.00000 -0.00020 -0.00019 1.92158 A5 1.89970 0.00001 -0.00001 0.00014 0.00013 1.89983 A6 1.88997 0.00002 -0.00003 0.00024 0.00021 1.89018 A7 1.92178 -0.00002 0.00000 -0.00020 -0.00020 1.92158 A8 1.92448 -0.00004 0.00000 -0.00033 -0.00033 1.92416 A9 1.88996 0.00002 -0.00003 0.00024 0.00021 1.89017 A10 1.92487 -0.00003 0.00001 -0.00012 -0.00011 1.92475 A11 1.89971 0.00001 -0.00001 0.00014 0.00013 1.89984 A12 1.90241 0.00006 0.00002 0.00029 0.00031 1.90272 A13 1.92535 0.00003 -0.00001 0.00040 0.00038 1.92573 A14 1.91903 0.00002 0.00001 0.00003 0.00003 1.91906 A15 1.90346 -0.00002 -0.00001 -0.00004 -0.00004 1.90342 A16 1.91903 0.00002 0.00001 0.00003 0.00003 1.91907 A17 1.90352 -0.00002 -0.00001 -0.00004 -0.00005 1.90347 A18 1.89299 -0.00004 0.00001 -0.00038 -0.00037 1.89262 A19 1.89759 -0.00005 0.00011 -0.00103 -0.00092 1.89666 A20 1.92595 -0.00003 -0.00010 0.00045 0.00035 1.92629 A21 1.88109 0.00005 0.00002 0.00018 0.00020 1.88129 A22 1.92595 -0.00004 -0.00010 0.00043 0.00033 1.92628 A23 1.88109 0.00005 0.00002 0.00017 0.00019 1.88128 A24 1.95050 0.00003 0.00007 -0.00024 -0.00017 1.95033 A25 1.91312 0.00003 0.00002 0.00040 0.00042 1.91354 A26 1.91125 -0.00003 -0.00004 -0.00033 -0.00037 1.91089 A27 1.92154 0.00002 0.00005 0.00019 0.00024 1.92177 A28 1.91131 -0.00003 -0.00004 -0.00033 -0.00037 1.91094 A29 1.92156 0.00002 0.00005 0.00020 0.00025 1.92181 A30 1.88481 -0.00001 -0.00004 -0.00014 -0.00019 1.88463 A31 3.12547 -0.00008 -0.00005 -0.00134 -0.00140 3.12408 A32 3.13253 -0.00005 -0.00003 -0.00077 -0.00080 3.13173 D1 1.05461 0.00001 -0.00008 -0.00368 -0.00376 1.05085 D2 -3.13143 -0.00002 -0.00014 -0.00404 -0.00418 -3.13561 D3 -1.06164 -0.00004 -0.00018 -0.00431 -0.00449 -1.06613 D4 -3.12841 0.00003 -0.00006 -0.00358 -0.00363 -3.13204 D5 -1.03127 -0.00001 -0.00011 -0.00394 -0.00405 -1.03532 D6 1.03853 -0.00003 -0.00016 -0.00420 -0.00436 1.03416 D7 -1.03932 0.00002 -0.00007 -0.00360 -0.00367 -1.04298 D8 1.05783 -0.00002 -0.00013 -0.00396 -0.00409 1.05374 D9 3.12762 -0.00004 -0.00018 -0.00422 -0.00440 3.12322 D10 1.03928 -0.00002 0.00008 0.00369 0.00376 1.04304 D11 -1.05782 0.00002 0.00013 0.00405 0.00418 -1.05364 D12 -3.12767 0.00004 0.00018 0.00431 0.00449 -3.12318 D13 3.12838 -0.00003 0.00006 0.00367 0.00373 3.13211 D14 1.03128 0.00001 0.00012 0.00403 0.00414 1.03542 D15 -1.03856 0.00003 0.00016 0.00429 0.00445 -1.03411 D16 -1.05464 -0.00001 0.00008 0.00378 0.00385 -1.05078 D17 3.13144 0.00002 0.00014 0.00413 0.00427 3.13572 D18 1.06160 0.00004 0.00018 0.00439 0.00458 1.06618 D19 1.04062 -0.00001 0.00002 -0.00026 -0.00023 1.04039 D20 3.13887 -0.00001 0.00000 -0.00017 -0.00017 3.13870 D21 -1.05182 -0.00001 0.00001 -0.00020 -0.00019 -1.05201 D22 -3.13888 0.00001 0.00000 0.00018 0.00018 -3.13870 D23 -1.04064 0.00001 -0.00003 0.00027 0.00024 -1.04039 D24 1.05187 0.00001 -0.00001 0.00023 0.00022 1.05208 D25 -1.04911 0.00000 0.00001 -0.00004 -0.00003 -1.04914 D26 1.04913 0.00000 -0.00001 0.00005 0.00004 1.04917 D27 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14154 D28 -3.10856 0.00004 -0.00003 0.00090 0.00087 -3.10769 D29 1.06342 -0.00003 -0.00012 0.00015 0.00003 1.06345 D30 -1.02262 0.00001 -0.00007 0.00052 0.00045 -1.02217 D31 -1.06334 0.00003 0.00012 -0.00013 -0.00001 -1.06335 D32 3.10864 -0.00004 0.00003 -0.00088 -0.00085 3.10779 D33 1.02261 0.00000 0.00007 -0.00050 -0.00043 1.02217 D34 1.05564 0.00003 0.00004 0.00037 0.00042 1.05606 D35 -1.05556 -0.00003 -0.00004 -0.00038 -0.00042 -1.05598 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 Item Value Threshold Converged? Maximum Force 0.000586 0.000015 NO RMS Force 0.000092 0.000010 NO Maximum Displacement 0.007261 0.000060 NO RMS Displacement 0.002189 0.000040 NO Predicted change in Energy=-1.805147D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.593042 0.049241 0.019613 2 1 0 -3.960823 1.074795 0.037376 3 1 0 -3.943848 -0.462603 -0.877050 4 1 0 -3.923835 -0.485444 0.909624 5 6 0 -1.572443 0.763624 1.256984 6 1 0 -1.936784 0.217022 2.126415 7 1 0 -0.482108 0.761372 1.242839 8 1 0 -1.947881 1.786472 1.270102 9 6 0 -1.557614 -1.350202 -0.021613 10 1 0 -1.929022 -1.845268 -0.919290 11 1 0 -0.467475 -1.328653 -0.024274 12 1 0 -1.917111 -1.870502 0.865759 13 6 0 -1.570082 0.786567 -1.234853 14 1 0 -0.477280 0.747606 -1.219980 15 1 0 -1.928219 0.234682 -2.108426 16 6 0 -2.028529 2.171765 -1.285887 17 7 0 -2.403821 3.268765 -1.306318 18 7 0 -2.079278 0.068028 0.011544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089651 0.000000 3 H 1.090437 1.788870 0.000000 4 H 1.089694 1.787885 1.786932 0.000000 5 C 2.474723 2.699746 3.417791 2.685121 0.000000 6 H 2.685137 3.032589 3.675731 2.433601 1.089692 7 H 3.417796 3.694974 4.239775 3.675741 1.090430 8 H 2.699676 2.465366 3.694926 3.032481 1.089653 9 C 2.470446 3.414601 2.685836 2.685891 2.470484 10 H 2.690662 3.683774 2.443986 3.028750 3.416085 11 H 3.416092 4.240736 3.682721 3.678259 2.690762 12 H 2.685167 3.679369 3.021130 2.438699 2.685233 13 C 2.491927 2.723469 2.706144 3.428841 2.491944 14 H 3.425241 3.717938 3.687723 4.234899 2.708319 15 H 2.708242 3.072741 2.462774 3.689132 3.425251 16 C 2.942302 2.586141 3.282604 3.933601 2.942290 17 N 3.679358 3.007203 4.059441 4.616810 3.679326 18 N 1.513903 2.134118 2.132555 2.124917 1.513888 6 7 8 9 10 6 H 0.000000 7 H 1.786926 0.000000 8 H 1.787896 1.788873 0.000000 9 C 2.685886 2.685944 3.414609 0.000000 10 H 3.678235 3.682789 4.240675 1.090348 0.000000 11 H 3.028768 2.444175 3.683885 1.090355 1.789990 12 H 2.438729 3.021289 3.679389 1.089669 1.785266 13 C 3.428845 2.706157 2.723480 2.457212 2.674878 14 H 3.689177 2.462862 3.072851 2.646508 2.986798 15 H 4.234887 3.687767 3.717915 2.646506 2.395879 16 C 3.933605 3.282543 2.586124 3.771525 4.034953 17 N 4.616808 4.059336 3.007160 4.868407 5.150587 18 N 2.124896 2.132549 2.134077 1.511492 2.133009 11 12 13 14 15 11 H 0.000000 12 H 1.785273 0.000000 13 C 2.674958 3.404852 0.000000 14 H 2.395967 3.643886 1.093597 0.000000 15 H 2.986885 3.643858 1.093604 1.776978 0.000000 16 C 4.035032 4.580603 1.459984 2.106881 2.106876 17 N 5.150662 5.600614 2.619453 3.174154 3.174151 18 N 2.133051 2.124589 1.526134 2.131871 2.131870 16 17 18 16 C 0.000000 17 N 1.159599 0.000000 18 N 2.472168 3.476609 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4771791 1.7561725 1.7394552 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9060994697 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe3CH2CN_OPT.chk" B after Tr= 0.000020 -0.000336 0.000157 Rot= 1.000000 0.000091 0.000033 0.000058 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761713 A.U. after 10 cycles NFock= 10 Conv=0.26D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004719 0.000058199 -0.000053273 2 1 -0.000018381 0.000005080 -0.000006895 3 1 -0.000006964 -0.000014447 -0.000010602 4 1 0.000009020 -0.000005708 0.000031158 5 6 0.000017372 0.000066072 -0.000039873 6 1 -0.000025995 -0.000018021 0.000010019 7 1 0.000017917 -0.000005696 0.000004609 8 1 0.000009492 0.000015179 0.000009927 9 6 0.000011575 0.000020354 -0.000030199 10 1 0.000011871 -0.000036484 -0.000006554 11 1 0.000018572 -0.000034193 -0.000002377 12 1 0.000013026 -0.000037897 0.000000603 13 6 0.000095782 0.000014422 -0.000166657 14 1 -0.000032844 0.000036253 0.000067946 15 1 -0.000061414 0.000025466 0.000050388 16 6 0.000014584 -0.000092278 0.000033180 17 7 -0.000009130 0.000021740 0.000000899 18 7 -0.000059763 -0.000018041 0.000107701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166657 RMS 0.000042898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102617 RMS 0.000026485 Search for a local minimum. Step number 5 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.39D-06 DEPred=-1.81D-06 R= 7.68D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 8.4853D-01 5.3889D-02 Trust test= 7.68D-01 RLast= 1.80D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00278 0.04548 Eigenvalues --- 0.04819 0.04901 0.05044 0.05304 0.05516 Eigenvalues --- 0.05741 0.05815 0.05840 0.05872 0.05892 Eigenvalues --- 0.05905 0.05940 0.14257 0.14375 0.15103 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16075 0.16322 0.16757 Eigenvalues --- 0.22009 0.25838 0.28471 0.28519 0.30619 Eigenvalues --- 0.33658 0.36689 0.37219 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.37258 0.38087 1.36233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.40293568D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81280 0.19146 -0.00426 Iteration 1 RMS(Cart)= 0.00085946 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05914 0.00001 0.00005 -0.00005 0.00000 2.05915 R2 2.06063 0.00002 0.00005 -0.00002 0.00002 2.06065 R3 2.05922 0.00003 0.00004 0.00000 0.00004 2.05927 R4 2.86086 0.00002 0.00006 0.00000 0.00006 2.86092 R5 2.05922 0.00003 0.00004 0.00000 0.00004 2.05926 R6 2.06061 0.00002 0.00005 -0.00002 0.00002 2.06064 R7 2.05915 0.00001 0.00005 -0.00005 0.00000 2.05915 R8 2.86083 0.00002 0.00006 0.00000 0.00006 2.86089 R9 2.06046 0.00002 0.00005 -0.00003 0.00002 2.06048 R10 2.06047 0.00002 0.00005 -0.00003 0.00002 2.06050 R11 2.05918 0.00001 0.00003 -0.00001 0.00002 2.05920 R12 2.85631 0.00010 0.00027 -0.00007 0.00020 2.85650 R13 2.06660 -0.00003 0.00005 -0.00015 -0.00010 2.06650 R14 2.06661 -0.00003 0.00005 -0.00015 -0.00010 2.06651 R15 2.75897 -0.00007 -0.00012 -0.00002 -0.00013 2.75883 R16 2.88398 0.00002 -0.00039 0.00060 0.00021 2.88418 R17 2.19132 0.00002 0.00004 -0.00004 0.00000 2.19132 A1 1.92474 -0.00001 0.00002 -0.00002 0.00000 1.92474 A2 1.92414 0.00000 0.00006 -0.00010 -0.00004 1.92410 A3 1.90276 0.00003 -0.00006 0.00025 0.00019 1.90295 A4 1.92158 0.00001 0.00003 -0.00003 0.00001 1.92159 A5 1.89983 0.00000 -0.00002 0.00005 0.00003 1.89985 A6 1.89018 -0.00003 -0.00003 -0.00015 -0.00018 1.88999 A7 1.92158 0.00001 0.00004 -0.00003 0.00001 1.92159 A8 1.92416 0.00000 0.00006 -0.00010 -0.00004 1.92412 A9 1.89017 -0.00003 -0.00003 -0.00015 -0.00018 1.88998 A10 1.92475 -0.00001 0.00002 -0.00002 0.00000 1.92475 A11 1.89984 0.00000 -0.00002 0.00005 0.00003 1.89987 A12 1.90272 0.00003 -0.00006 0.00025 0.00019 1.90291 A13 1.92573 -0.00004 -0.00007 -0.00010 -0.00017 1.92556 A14 1.91906 -0.00004 -0.00001 -0.00016 -0.00017 1.91890 A15 1.90342 0.00004 0.00001 0.00015 0.00016 1.90359 A16 1.91907 -0.00004 -0.00001 -0.00016 -0.00017 1.91890 A17 1.90347 0.00004 0.00001 0.00015 0.00016 1.90364 A18 1.89262 0.00004 0.00007 0.00012 0.00018 1.89280 A19 1.89666 0.00008 0.00015 0.00054 0.00069 1.89736 A20 1.92629 0.00003 -0.00004 -0.00002 -0.00007 1.92623 A21 1.88129 -0.00003 -0.00004 -0.00006 -0.00010 1.88119 A22 1.92628 0.00003 -0.00004 -0.00002 -0.00006 1.92622 A23 1.88128 -0.00003 -0.00004 -0.00006 -0.00010 1.88118 A24 1.95033 -0.00007 0.00002 -0.00035 -0.00034 1.94999 A25 1.91354 0.00001 -0.00008 0.00022 0.00014 1.91368 A26 1.91089 0.00001 0.00008 0.00009 0.00017 1.91105 A27 1.92177 -0.00001 -0.00005 -0.00012 -0.00017 1.92160 A28 1.91094 0.00001 0.00008 0.00009 0.00017 1.91111 A29 1.92181 -0.00001 -0.00006 -0.00012 -0.00018 1.92163 A30 1.88463 0.00000 0.00004 -0.00017 -0.00012 1.88450 A31 3.12408 0.00000 0.00027 -0.00049 -0.00022 3.12386 A32 3.13173 0.00000 0.00016 -0.00025 -0.00009 3.13164 D1 1.05085 -0.00001 0.00072 0.00052 0.00124 1.05209 D2 -3.13561 0.00001 0.00081 0.00082 0.00163 -3.13398 D3 -1.06613 0.00001 0.00088 0.00060 0.00148 -1.06465 D4 -3.13204 -0.00001 0.00069 0.00068 0.00137 -3.13067 D5 -1.03532 0.00002 0.00078 0.00098 0.00176 -1.03356 D6 1.03416 0.00001 0.00085 0.00076 0.00161 1.03577 D7 -1.04298 -0.00001 0.00070 0.00058 0.00128 -1.04170 D8 1.05374 0.00002 0.00079 0.00088 0.00168 1.05541 D9 3.12322 0.00001 0.00086 0.00066 0.00153 3.12474 D10 1.04304 0.00001 -0.00072 -0.00059 -0.00131 1.04173 D11 -1.05364 -0.00002 -0.00081 -0.00090 -0.00171 -1.05535 D12 -3.12318 -0.00001 -0.00088 -0.00068 -0.00155 -3.12473 D13 3.13211 0.00001 -0.00071 -0.00069 -0.00140 3.13071 D14 1.03542 -0.00002 -0.00080 -0.00099 -0.00179 1.03363 D15 -1.03411 -0.00001 -0.00087 -0.00077 -0.00164 -1.03575 D16 -1.05078 0.00001 -0.00074 -0.00053 -0.00127 -1.05205 D17 3.13572 -0.00001 -0.00083 -0.00083 -0.00166 3.13405 D18 1.06618 -0.00001 -0.00090 -0.00061 -0.00151 1.06467 D19 1.04039 -0.00001 0.00004 -0.00022 -0.00018 1.04021 D20 3.13870 0.00001 0.00003 0.00016 0.00019 3.13889 D21 -1.05201 0.00000 0.00003 -0.00003 0.00000 -1.05201 D22 -3.13870 -0.00001 -0.00003 -0.00016 -0.00019 -3.13889 D23 -1.04039 0.00001 -0.00004 0.00023 0.00019 -1.04021 D24 1.05208 0.00000 -0.00004 0.00004 0.00000 1.05208 D25 -1.04914 -0.00001 0.00000 -0.00019 -0.00019 -1.04933 D26 1.04917 0.00001 0.00000 0.00019 0.00019 1.04936 D27 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D28 -3.10769 -0.00003 -0.00016 -0.00021 -0.00036 -3.10806 D29 1.06345 -0.00002 0.00002 -0.00033 -0.00031 1.06314 D30 -1.02217 -0.00003 -0.00007 -0.00027 -0.00034 -1.02250 D31 -1.06335 0.00002 -0.00002 0.00036 0.00034 -1.06301 D32 3.10779 0.00003 0.00015 0.00024 0.00040 3.10819 D33 1.02217 0.00003 0.00007 0.00031 0.00037 1.02255 D34 1.05606 0.00000 -0.00009 0.00008 -0.00001 1.05605 D35 -1.05598 0.00000 0.00009 -0.00004 0.00005 -1.05594 D36 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 Item Value Threshold Converged? Maximum Force 0.000103 0.000015 NO RMS Force 0.000026 0.000010 NO Maximum Displacement 0.003174 0.000060 NO RMS Displacement 0.000859 0.000040 NO Predicted change in Energy=-2.311902D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.593074 0.049304 0.019453 2 1 0 -3.960975 1.074843 0.035696 3 1 0 -3.943820 -0.463913 -0.876463 4 1 0 -3.923848 -0.484084 0.910276 5 6 0 -1.572336 0.763745 1.256908 6 1 0 -1.937977 0.217997 2.126359 7 1 0 -0.481982 0.760084 1.243498 8 1 0 -1.946466 1.787082 1.269351 9 6 0 -1.557452 -1.350308 -0.021809 10 1 0 -1.928774 -1.845435 -0.919503 11 1 0 -0.467299 -1.328841 -0.024528 12 1 0 -1.916768 -1.870936 0.865457 13 6 0 -1.570081 0.786624 -1.234893 14 1 0 -0.477325 0.747939 -1.219763 15 1 0 -1.928569 0.234933 -2.108380 16 6 0 -2.028759 2.171689 -1.285424 17 7 0 -2.404413 3.268574 -1.305243 18 7 0 -2.079275 0.067969 0.011573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089654 0.000000 3 H 1.090450 1.788882 0.000000 4 H 1.089716 1.787882 1.786965 0.000000 5 C 2.474894 2.700692 3.417945 2.684555 0.000000 6 H 2.684559 3.032750 3.674962 2.432171 1.089714 7 H 3.417951 3.696113 4.239897 3.674974 1.090443 8 H 2.700636 2.467273 3.696068 3.032684 1.089655 9 C 2.470703 3.414907 2.685309 2.686812 2.470740 10 H 2.691016 3.683785 2.443536 3.030130 3.416377 11 H 3.416385 4.241120 3.682403 3.679022 2.691115 12 H 2.685712 3.680340 3.020421 2.440028 2.685779 13 C 2.491891 2.722837 2.706834 3.428800 2.491907 14 H 3.425148 3.717374 3.688229 4.234793 2.707989 15 H 2.707897 3.071350 2.463177 3.689229 3.425158 16 C 2.941819 2.584935 3.283459 3.932632 2.941782 17 N 3.678509 3.005571 4.060183 4.615154 3.678470 18 N 1.513934 2.134285 2.132612 2.124824 1.513919 6 7 8 9 10 6 H 0.000000 7 H 1.786959 0.000000 8 H 1.787893 1.788885 0.000000 9 C 2.686821 2.685403 3.414915 0.000000 10 H 3.679009 3.682460 4.241059 1.090360 0.000000 11 H 3.030167 2.443709 3.683889 1.090367 1.789905 12 H 2.440075 3.020562 3.680368 1.089681 1.785182 13 C 3.428804 2.706858 2.722833 2.457276 2.675045 14 H 3.689292 2.463295 3.071464 2.646584 2.987048 15 H 4.234783 3.688290 3.717332 2.646600 2.396114 16 C 3.932609 3.283381 2.584873 3.771381 4.034994 17 N 4.615135 4.060091 3.005506 4.868122 5.150546 18 N 2.124804 2.132606 2.134244 1.511596 2.133229 11 12 13 14 15 11 H 0.000000 12 H 1.785189 0.000000 13 C 2.675126 3.405038 0.000000 14 H 2.396185 3.643988 1.093546 0.000000 15 H 2.987162 3.643972 1.093552 1.777336 0.000000 16 C 4.035062 4.580573 1.459912 2.106733 2.106732 17 N 5.150618 5.600384 2.619378 3.174048 3.174026 18 N 2.133271 2.124824 1.526244 2.131852 2.131851 16 17 18 16 C 0.000000 17 N 1.159598 0.000000 18 N 2.471920 3.476146 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4767680 1.7564542 1.7397575 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9094440140 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe3CH2CN_OPT.chk" B after Tr= -0.000002 0.000195 -0.000101 Rot= 1.000000 -0.000062 -0.000021 -0.000038 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761959 A.U. after 9 cycles NFock= 9 Conv=0.38D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004567 0.000002576 -0.000005320 2 1 0.000002592 0.000008925 0.000003923 3 1 0.000001966 -0.000005715 -0.000007372 4 1 -0.000002849 -0.000006663 0.000010817 5 6 0.000001562 0.000001378 -0.000006970 6 1 -0.000004782 -0.000007395 0.000009613 7 1 0.000008018 -0.000003493 -0.000003657 8 1 -0.000008313 0.000004987 -0.000002715 9 6 -0.000004581 0.000013891 -0.000000360 10 1 -0.000001529 -0.000006864 -0.000007894 11 1 0.000010171 -0.000002765 -0.000000688 12 1 -0.000000955 -0.000012210 0.000008518 13 6 0.000041819 0.000010522 -0.000072953 14 1 -0.000006506 0.000006951 0.000025421 15 1 -0.000021849 0.000001764 0.000015957 16 6 0.000003924 -0.000031259 0.000008864 17 7 -0.000005980 0.000027009 -0.000004638 18 7 -0.000017275 -0.000001640 0.000029453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072953 RMS 0.000015618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033209 RMS 0.000008264 Search for a local minimum. Step number 6 out of a maximum of 95 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= -2.46D-07 DEPred=-2.31D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.67D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00303 0.04641 Eigenvalues --- 0.04877 0.04903 0.05045 0.05265 0.05487 Eigenvalues --- 0.05521 0.05784 0.05813 0.05839 0.05871 Eigenvalues --- 0.05893 0.05912 0.13406 0.14257 0.14554 Eigenvalues --- 0.15909 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16061 0.16192 0.17070 Eigenvalues --- 0.21829 0.25903 0.28450 0.28519 0.30604 Eigenvalues --- 0.33339 0.36651 0.37221 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37244 Eigenvalues --- 0.37252 0.37854 1.36682 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.33288071D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09605 -0.08578 -0.01712 0.00685 Iteration 1 RMS(Cart)= 0.00011722 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05915 0.00001 0.00000 0.00002 0.00002 2.05916 R2 2.06065 0.00001 0.00000 0.00001 0.00002 2.06067 R3 2.05927 0.00001 0.00001 0.00003 0.00004 2.05930 R4 2.86092 -0.00001 0.00002 -0.00005 -0.00003 2.86089 R5 2.05926 0.00001 0.00001 0.00003 0.00004 2.05930 R6 2.06064 0.00001 0.00000 0.00001 0.00002 2.06066 R7 2.05915 0.00001 0.00000 0.00002 0.00002 2.05917 R8 2.86089 -0.00001 0.00002 -0.00005 -0.00003 2.86086 R9 2.06048 0.00001 0.00000 0.00002 0.00003 2.06051 R10 2.06050 0.00001 0.00000 0.00002 0.00003 2.06052 R11 2.05920 0.00001 0.00000 0.00003 0.00004 2.05923 R12 2.85650 0.00001 0.00002 0.00000 0.00003 2.85653 R13 2.06650 -0.00001 -0.00001 -0.00002 -0.00003 2.06647 R14 2.06651 -0.00001 -0.00001 -0.00002 -0.00003 2.06648 R15 2.75883 0.00000 0.00000 -0.00001 -0.00001 2.75882 R16 2.88418 0.00003 0.00003 0.00014 0.00018 2.88436 R17 2.19132 0.00003 0.00000 0.00002 0.00002 2.19134 A1 1.92474 0.00001 0.00000 0.00005 0.00005 1.92479 A2 1.92410 0.00000 -0.00001 0.00000 0.00000 1.92410 A3 1.90295 -0.00001 0.00003 -0.00006 -0.00003 1.90292 A4 1.92159 0.00000 0.00000 0.00002 0.00002 1.92160 A5 1.89985 -0.00001 0.00000 -0.00003 -0.00003 1.89983 A6 1.88999 0.00000 -0.00003 0.00001 -0.00001 1.88998 A7 1.92159 0.00000 0.00000 0.00002 0.00002 1.92161 A8 1.92412 0.00000 -0.00001 0.00001 0.00000 1.92412 A9 1.88998 0.00000 -0.00003 0.00001 -0.00001 1.88997 A10 1.92475 0.00001 0.00000 0.00005 0.00005 1.92480 A11 1.89987 -0.00001 0.00000 -0.00003 -0.00003 1.89984 A12 1.90291 -0.00001 0.00003 -0.00006 -0.00003 1.90288 A13 1.92556 0.00000 -0.00002 -0.00003 -0.00005 1.92552 A14 1.91890 -0.00001 -0.00001 -0.00003 -0.00004 1.91886 A15 1.90359 0.00000 0.00001 0.00001 0.00002 1.90361 A16 1.91890 -0.00001 -0.00001 -0.00003 -0.00004 1.91886 A17 1.90364 0.00000 0.00001 0.00001 0.00003 1.90366 A18 1.89280 0.00001 0.00002 0.00007 0.00009 1.89289 A19 1.89736 0.00003 0.00009 0.00023 0.00033 1.89768 A20 1.92623 0.00001 -0.00004 0.00005 0.00001 1.92624 A21 1.88119 -0.00002 0.00000 -0.00014 -0.00014 1.88104 A22 1.92622 0.00001 -0.00004 0.00004 0.00001 1.92623 A23 1.88118 -0.00002 0.00000 -0.00014 -0.00014 1.88104 A24 1.94999 0.00000 -0.00001 -0.00005 -0.00006 1.94994 A25 1.91368 0.00000 0.00002 -0.00001 0.00001 1.91369 A26 1.91105 0.00000 0.00000 0.00002 0.00002 1.91108 A27 1.92160 0.00000 0.00000 -0.00001 0.00000 1.92160 A28 1.91111 0.00000 0.00000 0.00002 0.00002 1.91113 A29 1.92163 0.00000 0.00000 0.00000 0.00000 1.92163 A30 1.88450 0.00000 -0.00003 -0.00003 -0.00005 1.88445 A31 3.12386 0.00001 -0.00005 0.00026 0.00020 3.12407 A32 3.13164 0.00000 -0.00003 0.00011 0.00008 3.13172 D1 1.05209 0.00000 0.00005 -0.00026 -0.00020 1.05189 D2 -3.13398 0.00000 0.00007 -0.00022 -0.00015 -3.13413 D3 -1.06465 0.00000 0.00004 -0.00024 -0.00021 -1.06486 D4 -3.13067 0.00000 0.00008 -0.00025 -0.00017 -3.13085 D5 -1.03356 0.00000 0.00009 -0.00021 -0.00012 -1.03368 D6 1.03577 0.00000 0.00006 -0.00023 -0.00018 1.03559 D7 -1.04170 0.00000 0.00006 -0.00024 -0.00018 -1.04188 D8 1.05541 0.00000 0.00008 -0.00020 -0.00013 1.05529 D9 3.12474 0.00000 0.00004 -0.00022 -0.00018 3.12456 D10 1.04173 0.00000 -0.00006 0.00025 0.00019 1.04192 D11 -1.05535 0.00000 -0.00008 0.00022 0.00014 -1.05521 D12 -3.12473 0.00000 -0.00004 0.00024 0.00019 -3.12454 D13 3.13071 0.00000 -0.00008 0.00026 0.00019 3.13090 D14 1.03363 0.00000 -0.00009 0.00023 0.00014 1.03377 D15 -1.03575 0.00000 -0.00006 0.00025 0.00019 -1.03556 D16 -1.05205 0.00000 -0.00006 0.00027 0.00022 -1.05184 D17 3.13405 0.00000 -0.00007 0.00024 0.00016 3.13422 D18 1.06467 0.00000 -0.00004 0.00026 0.00022 1.06489 D19 1.04021 0.00000 -0.00001 0.00001 0.00000 1.04020 D20 3.13889 0.00000 0.00002 0.00002 0.00004 3.13893 D21 -1.05201 0.00000 0.00000 0.00002 0.00002 -1.05199 D22 -3.13889 0.00000 -0.00002 -0.00001 -0.00003 -3.13892 D23 -1.04021 0.00000 0.00001 0.00000 0.00001 -1.04020 D24 1.05208 0.00000 0.00000 -0.00001 -0.00001 1.05207 D25 -1.04933 0.00000 -0.00001 0.00000 -0.00002 -1.04934 D26 1.04936 0.00000 0.00001 0.00001 0.00003 1.04938 D27 -3.14154 0.00000 0.00000 0.00001 0.00001 -3.14154 D28 -3.10806 -0.00001 -0.00004 -0.00010 -0.00014 -3.10820 D29 1.06314 -0.00001 -0.00007 -0.00008 -0.00015 1.06299 D30 -1.02250 -0.00001 -0.00005 -0.00009 -0.00014 -1.02265 D31 -1.06301 0.00001 0.00007 0.00003 0.00010 -1.06291 D32 3.10819 0.00001 0.00004 0.00005 0.00009 3.10828 D33 1.02255 0.00001 0.00006 0.00004 0.00009 1.02264 D34 1.05605 0.00000 0.00002 -0.00004 -0.00002 1.05603 D35 -1.05594 0.00000 -0.00001 -0.00002 -0.00003 -1.05597 D36 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14158 Item Value Threshold Converged? Maximum Force 0.000033 0.000015 NO RMS Force 0.000008 0.000010 YES Maximum Displacement 0.000435 0.000060 NO RMS Displacement 0.000117 0.000040 NO Predicted change in Energy=-1.856156D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.593081 0.049333 0.019469 2 1 0 -3.960937 1.074895 0.035892 3 1 0 -3.943801 -0.463752 -0.876545 4 1 0 -3.923869 -0.484197 0.910226 5 6 0 -1.572352 0.763758 1.256920 6 1 0 -1.937860 0.217908 2.126386 7 1 0 -0.481989 0.760227 1.243394 8 1 0 -1.946657 1.787040 1.269420 9 6 0 -1.557459 -1.350314 -0.021803 10 1 0 -1.928761 -1.845450 -0.919517 11 1 0 -0.467293 -1.328867 -0.024538 12 1 0 -1.916732 -1.871051 0.865441 13 6 0 -1.570046 0.786629 -1.234944 14 1 0 -0.477308 0.747974 -1.219596 15 1 0 -1.928683 0.234884 -2.108316 16 6 0 -2.028765 2.171674 -1.285463 17 7 0 -2.404307 3.268604 -1.305473 18 7 0 -2.079297 0.067972 0.011611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089662 0.000000 3 H 1.090460 1.788930 0.000000 4 H 1.089735 1.787904 1.786999 0.000000 5 C 2.474879 2.700565 3.417926 2.684626 0.000000 6 H 2.684636 3.032726 3.675058 2.432329 1.089734 7 H 3.417931 3.695965 4.239860 3.675069 1.090453 8 H 2.700502 2.466995 3.695919 3.032640 1.089664 9 C 2.470723 3.414919 2.685369 2.686770 2.470760 10 H 2.691070 3.683878 2.443629 3.030086 3.416411 11 H 3.416420 4.241140 3.682452 3.679018 2.691165 12 H 2.685831 3.680424 3.020598 2.440075 2.685902 13 C 2.491953 2.722954 2.706772 3.428883 2.491970 14 H 3.425116 3.717364 3.688162 4.234757 2.707859 15 H 2.707789 3.071368 2.462937 3.689098 3.425126 16 C 2.941813 2.584993 3.283298 3.932699 2.941810 17 N 3.678636 3.005781 4.060112 4.615399 3.678622 18 N 1.513919 2.134257 2.132587 2.124817 1.513904 6 7 8 9 10 6 H 0.000000 7 H 1.786994 0.000000 8 H 1.787916 1.788932 0.000000 9 C 2.686771 2.685469 3.414927 0.000000 10 H 3.679001 3.682510 4.241079 1.090374 0.000000 11 H 3.030108 2.443805 3.683983 1.090381 1.789898 12 H 2.440118 3.020755 3.680452 1.089700 1.785182 13 C 3.428888 2.706792 2.722958 2.457315 2.675071 14 H 3.689143 2.463025 3.071457 2.646554 2.987073 15 H 4.234745 3.688206 3.717340 2.646545 2.396045 16 C 3.932706 3.283263 2.584978 3.771388 4.034997 17 N 4.615406 4.060047 3.005753 4.868200 5.150597 18 N 2.124796 2.132581 2.134215 1.511610 2.133270 11 12 13 14 15 11 H 0.000000 12 H 1.785189 0.000000 13 C 2.675158 3.405153 0.000000 14 H 2.396150 3.643983 1.093529 0.000000 15 H 2.987158 3.643945 1.093535 1.777518 0.000000 16 C 4.035086 4.580673 1.459906 2.106722 2.106717 17 N 5.150686 5.600594 2.619383 3.174000 3.173993 18 N 2.133313 2.124915 1.526337 2.131816 2.131815 16 17 18 16 C 0.000000 17 N 1.159607 0.000000 18 N 2.471946 3.476261 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4767491 1.7563969 1.7396914 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9064238318 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe3CH2CN_OPT.chk" B after Tr= -0.000002 -0.000025 0.000008 Rot= 1.000000 0.000013 0.000003 0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761978 A.U. after 8 cycles NFock= 8 Conv=0.35D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002424 -0.000003071 0.000000979 2 1 0.000000020 0.000001483 -0.000000084 3 1 -0.000001419 -0.000000890 0.000000188 4 1 -0.000001425 -0.000000597 -0.000000023 5 6 -0.000000198 -0.000003824 -0.000000858 6 1 0.000000677 0.000000235 0.000001315 7 1 0.000000668 -0.000000143 0.000001572 8 1 -0.000000703 0.000001396 -0.000000582 9 6 -0.000000466 0.000001881 -0.000000324 10 1 -0.000001459 0.000000850 -0.000002249 11 1 0.000001979 0.000002108 -0.000000192 12 1 -0.000001835 0.000002121 0.000001842 13 6 0.000002777 0.000001918 -0.000007067 14 1 0.000000166 0.000001540 0.000001277 15 1 -0.000001667 0.000000474 0.000000113 16 6 0.000005426 -0.000003255 -0.000003990 17 7 -0.000002845 0.000004409 0.000001087 18 7 -0.000002120 -0.000006633 0.000006996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007067 RMS 0.000002468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010694 RMS 0.000001993 Search for a local minimum. Step number 7 out of a maximum of 95 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= -1.92D-08 DEPred=-1.86D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 9.65D-04 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00304 0.04640 Eigenvalues --- 0.04849 0.04904 0.05056 0.05300 0.05500 Eigenvalues --- 0.05550 0.05784 0.05814 0.05839 0.05870 Eigenvalues --- 0.05894 0.05923 0.12575 0.14258 0.14517 Eigenvalues --- 0.15991 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16034 0.16205 0.16595 0.17048 Eigenvalues --- 0.21739 0.25605 0.28518 0.28556 0.31191 Eigenvalues --- 0.32875 0.36736 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37232 0.37239 Eigenvalues --- 0.37264 0.37585 1.36191 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.07588112D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.99365 0.03484 -0.01709 -0.01280 0.00140 Iteration 1 RMS(Cart)= 0.00004156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05916 0.00000 0.00000 0.00001 0.00000 2.05917 R2 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R3 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R4 2.86089 0.00000 0.00000 0.00000 0.00000 2.86089 R5 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R6 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R7 2.05917 0.00000 0.00000 0.00001 0.00000 2.05917 R8 2.86086 0.00000 0.00000 -0.00001 0.00000 2.86086 R9 2.06051 0.00000 0.00000 0.00001 0.00001 2.06051 R10 2.06052 0.00000 0.00000 0.00001 0.00001 2.06053 R11 2.05923 0.00000 0.00000 0.00001 0.00000 2.05924 R12 2.85653 -0.00001 -0.00001 -0.00002 -0.00002 2.85650 R13 2.06647 0.00000 -0.00001 0.00000 0.00000 2.06647 R14 2.06648 0.00000 -0.00001 0.00000 0.00000 2.06648 R15 2.75882 0.00000 0.00000 -0.00001 0.00000 2.75882 R16 2.88436 0.00001 0.00003 0.00002 0.00005 2.88441 R17 2.19134 0.00001 0.00000 0.00001 0.00000 2.19134 A1 1.92479 0.00000 0.00000 0.00000 0.00000 1.92479 A2 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A3 1.90292 0.00000 0.00001 -0.00002 -0.00001 1.90291 A4 1.92160 0.00000 0.00000 -0.00001 -0.00001 1.92159 A5 1.89983 0.00000 0.00000 0.00001 0.00001 1.89984 A6 1.88998 0.00000 -0.00001 0.00002 0.00001 1.88999 A7 1.92161 0.00000 0.00000 -0.00001 -0.00001 1.92159 A8 1.92412 0.00000 0.00000 0.00000 0.00000 1.92412 A9 1.88997 0.00000 -0.00001 0.00002 0.00001 1.88998 A10 1.92480 0.00000 0.00000 0.00000 0.00000 1.92480 A11 1.89984 0.00000 0.00000 0.00001 0.00001 1.89985 A12 1.90288 0.00000 0.00001 -0.00002 -0.00001 1.90287 A13 1.92552 0.00000 0.00000 0.00001 0.00001 1.92552 A14 1.91886 0.00000 0.00000 0.00001 0.00001 1.91887 A15 1.90361 0.00000 0.00000 -0.00001 -0.00001 1.90360 A16 1.91886 0.00000 0.00000 0.00001 0.00001 1.91887 A17 1.90366 0.00000 0.00000 -0.00001 -0.00001 1.90365 A18 1.89289 0.00000 0.00000 -0.00002 -0.00002 1.89287 A19 1.89768 0.00000 0.00001 0.00002 0.00003 1.89772 A20 1.92624 0.00000 0.00000 0.00000 -0.00001 1.92623 A21 1.88104 0.00000 0.00000 -0.00002 -0.00002 1.88103 A22 1.92623 0.00000 0.00000 0.00000 0.00000 1.92622 A23 1.88104 0.00000 0.00000 -0.00002 -0.00001 1.88102 A24 1.94994 0.00001 -0.00001 0.00002 0.00001 1.94995 A25 1.91369 0.00000 0.00001 -0.00001 0.00000 1.91370 A26 1.91108 0.00000 0.00000 0.00000 0.00000 1.91107 A27 1.92160 0.00000 0.00000 0.00001 0.00001 1.92161 A28 1.91113 0.00000 0.00000 0.00000 0.00000 1.91113 A29 1.92163 0.00000 0.00000 0.00001 0.00001 1.92164 A30 1.88445 0.00000 -0.00001 -0.00001 -0.00001 1.88444 A31 3.12407 0.00000 -0.00003 -0.00003 -0.00006 3.12401 A32 3.13172 0.00000 -0.00001 0.00001 -0.00001 3.13171 D1 1.05189 0.00000 -0.00001 0.00007 0.00006 1.05195 D2 -3.13413 0.00000 -0.00001 0.00007 0.00006 -3.13408 D3 -1.06486 0.00000 -0.00002 0.00006 0.00004 -1.06481 D4 -3.13085 0.00000 -0.00001 0.00007 0.00006 -3.13078 D5 -1.03368 0.00000 0.00000 0.00006 0.00006 -1.03362 D6 1.03559 0.00000 -0.00001 0.00006 0.00005 1.03564 D7 -1.04188 0.00000 -0.00001 0.00007 0.00006 -1.04181 D8 1.05529 0.00000 -0.00001 0.00006 0.00006 1.05535 D9 3.12456 0.00000 -0.00002 0.00006 0.00004 3.12461 D10 1.04192 0.00000 0.00001 -0.00009 -0.00008 1.04184 D11 -1.05521 0.00000 0.00001 -0.00008 -0.00007 -1.05528 D12 -3.12454 0.00000 0.00002 -0.00008 -0.00006 -3.12460 D13 3.13090 0.00000 0.00001 -0.00009 -0.00008 3.13082 D14 1.03377 0.00000 0.00000 -0.00008 -0.00007 1.03369 D15 -1.03556 0.00000 0.00001 -0.00007 -0.00006 -1.03562 D16 -1.05184 0.00000 0.00001 -0.00009 -0.00008 -1.05192 D17 3.13422 0.00000 0.00001 -0.00008 -0.00007 3.13414 D18 1.06489 0.00000 0.00002 -0.00008 -0.00006 1.06483 D19 1.04020 0.00000 -0.00001 0.00000 -0.00001 1.04020 D20 3.13893 0.00000 0.00000 -0.00001 -0.00001 3.13892 D21 -1.05199 0.00000 0.00000 -0.00001 -0.00001 -1.05200 D22 -3.13892 0.00000 0.00000 0.00000 0.00000 -3.13893 D23 -1.04020 0.00000 0.00001 -0.00001 -0.00001 -1.04020 D24 1.05207 0.00000 0.00000 -0.00001 -0.00001 1.05206 D25 -1.04934 0.00000 0.00000 0.00000 -0.00001 -1.04935 D26 1.04938 0.00000 0.00000 -0.00001 -0.00001 1.04938 D27 -3.14154 0.00000 0.00000 -0.00001 -0.00001 -3.14155 D28 -3.10820 0.00000 0.00000 0.00004 0.00004 -3.10816 D29 1.06299 0.00000 -0.00002 0.00004 0.00002 1.06301 D30 -1.02265 0.00000 -0.00001 0.00004 0.00003 -1.02262 D31 -1.06291 0.00000 0.00002 0.00004 0.00006 -1.06285 D32 3.10828 0.00000 0.00000 0.00004 0.00004 3.10832 D33 1.02264 0.00000 0.00001 0.00004 0.00005 1.02269 D34 1.05603 0.00000 0.00001 0.00005 0.00005 1.05608 D35 -1.05597 0.00000 -0.00001 0.00004 0.00004 -1.05593 D36 3.14158 0.00000 0.00000 0.00005 0.00005 -3.14156 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000156 0.000060 NO RMS Displacement 0.000042 0.000040 NO Predicted change in Energy=-9.501079D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.593085 0.049303 0.019478 2 1 0 -3.960952 1.074864 0.035851 3 1 0 -3.943811 -0.463835 -0.876504 4 1 0 -3.923870 -0.484185 0.910263 5 6 0 -1.572362 0.763750 1.256923 6 1 0 -1.937918 0.217939 2.126395 7 1 0 -0.481997 0.760171 1.243440 8 1 0 -1.946624 1.787051 1.269388 9 6 0 -1.557450 -1.350297 -0.021811 10 1 0 -1.928761 -1.845430 -0.919526 11 1 0 -0.467281 -1.328826 -0.024557 12 1 0 -1.916716 -1.871026 0.865443 13 6 0 -1.570045 0.786636 -1.234968 14 1 0 -0.477310 0.747952 -1.219618 15 1 0 -1.928727 0.234904 -2.108328 16 6 0 -2.028714 2.171698 -1.285478 17 7 0 -2.404268 3.268627 -1.305437 18 7 0 -2.079303 0.067969 0.011612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089665 0.000000 3 H 1.090461 1.788933 0.000000 4 H 1.089737 1.787906 1.786995 0.000000 5 C 2.474879 2.700587 3.417930 2.684606 0.000000 6 H 2.684607 3.032715 3.675028 2.432275 1.089735 7 H 3.417935 3.696002 4.239872 3.675040 1.090454 8 H 2.700532 2.467051 3.695957 3.032654 1.089666 9 C 2.470707 3.414901 2.685337 2.686793 2.470744 10 H 2.691044 3.683838 2.443580 3.030112 3.416397 11 H 3.416406 4.241121 3.682429 3.679037 2.691146 12 H 2.685802 3.680406 3.020543 2.440083 2.685867 13 C 2.491984 2.722956 2.706832 3.428921 2.491997 14 H 3.425131 3.717369 3.688196 4.234777 2.707886 15 H 2.707784 3.071314 2.462964 3.689116 3.425140 16 C 2.941891 2.585053 3.283427 3.932761 2.941832 17 N 3.678686 3.005813 4.060228 4.615422 3.678609 18 N 1.513917 2.134251 2.132594 2.124824 1.513902 6 7 8 9 10 6 H 0.000000 7 H 1.786990 0.000000 8 H 1.787918 1.788935 0.000000 9 C 2.686803 2.685430 3.414909 0.000000 10 H 3.679024 3.682486 4.241059 1.090377 0.000000 11 H 3.030157 2.443755 3.683943 1.090384 1.789909 12 H 2.440128 3.020678 3.680434 1.089702 1.785193 13 C 3.428923 2.706854 2.722948 2.457313 2.675061 14 H 3.689187 2.463093 3.071443 2.646525 2.987038 15 H 4.234767 3.688263 3.717317 2.646556 2.396047 16 C 3.932721 3.283317 2.584963 3.771390 4.035000 17 N 4.615371 4.060080 3.005699 4.868188 5.150593 18 N 2.124803 2.132588 2.134209 1.511597 2.133255 11 12 13 14 15 11 H 0.000000 12 H 1.785200 0.000000 13 C 2.675138 3.405154 0.000000 14 H 2.396097 3.643956 1.093528 0.000000 15 H 2.987169 3.643954 1.093534 1.777536 0.000000 16 C 4.035054 4.580679 1.459905 2.106714 2.106715 17 N 5.150645 5.600577 2.619384 3.174009 3.173996 18 N 2.133298 2.124892 1.526364 2.131827 2.131827 16 17 18 16 C 0.000000 17 N 1.159609 0.000000 18 N 2.471978 3.476267 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4767035 1.7563909 1.7396796 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9056868799 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe3CH2CN_OPT.chk" B after Tr= 0.000008 -0.000013 0.000006 Rot= 1.000000 -0.000003 0.000001 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761978 A.U. after 7 cycles NFock= 7 Conv=0.41D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000712 0.000001138 -0.000000074 2 1 -0.000000376 0.000000275 0.000000018 3 1 -0.000000067 0.000000091 0.000000008 4 1 0.000000221 -0.000000010 -0.000000526 5 6 -0.000000804 0.000000479 -0.000000415 6 1 0.000000382 -0.000000038 -0.000000434 7 1 -0.000000032 0.000000159 0.000000056 8 1 0.000000009 0.000000181 0.000000437 9 6 0.000000784 -0.000001785 -0.000000341 10 1 0.000000255 0.000000071 0.000000169 11 1 -0.000000309 -0.000000141 -0.000000020 12 1 -0.000000038 0.000000439 -0.000000294 13 6 -0.000000515 0.000000526 0.000001371 14 1 0.000000410 -0.000000331 -0.000000238 15 1 0.000000271 -0.000000167 -0.000000335 16 6 -0.000001023 -0.000001064 0.000000024 17 7 0.000000160 0.000000427 0.000000034 18 7 -0.000000040 -0.000000252 0.000000561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001785 RMS 0.000000512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001576 RMS 0.000000374 Search for a local minimum. Step number 8 out of a maximum of 95 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= -7.00D-10 DEPred=-9.50D-10 R= 7.37D-01 Trust test= 7.37D-01 RLast= 3.20D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00237 0.00352 0.04578 Eigenvalues --- 0.04899 0.04931 0.05060 0.05232 0.05497 Eigenvalues --- 0.05714 0.05808 0.05817 0.05860 0.05871 Eigenvalues --- 0.05896 0.05914 0.12556 0.14303 0.14472 Eigenvalues --- 0.15983 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16039 0.16190 0.16360 0.17167 Eigenvalues --- 0.21631 0.25644 0.28522 0.28597 0.32090 Eigenvalues --- 0.33240 0.36694 0.37168 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37239 0.37254 Eigenvalues --- 0.37324 0.37629 1.35743 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.33791154D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.78510 0.22370 -0.00810 0.00155 -0.00225 Iteration 1 RMS(Cart)= 0.00003196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R2 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R3 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R4 2.86089 0.00000 0.00000 0.00000 0.00000 2.86089 R5 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R6 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R7 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R8 2.86086 0.00000 0.00000 0.00000 0.00000 2.86086 R9 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R10 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R11 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 R12 2.85650 0.00000 0.00000 0.00000 0.00000 2.85651 R13 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R14 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R15 2.75882 0.00000 0.00000 0.00000 0.00000 2.75882 R16 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92479 0.00000 0.00000 0.00000 0.00000 1.92479 A2 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A3 1.90291 0.00000 0.00000 0.00000 0.00000 1.90291 A4 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A5 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A6 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A7 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A8 1.92412 0.00000 0.00000 0.00000 0.00000 1.92412 A9 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A10 1.92480 0.00000 0.00000 0.00000 0.00000 1.92480 A11 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A12 1.90287 0.00000 0.00000 0.00000 0.00000 1.90287 A13 1.92552 0.00000 0.00000 0.00000 0.00000 1.92553 A14 1.91887 0.00000 0.00000 0.00000 0.00000 1.91887 A15 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A16 1.91887 0.00000 0.00000 0.00000 0.00000 1.91887 A17 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A18 1.89287 0.00000 0.00000 -0.00001 0.00000 1.89287 A19 1.89772 0.00000 -0.00001 0.00000 0.00000 1.89771 A20 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A21 1.88103 0.00000 0.00000 0.00000 0.00000 1.88103 A22 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.94995 0.00000 0.00000 0.00000 0.00000 1.94994 A25 1.91370 0.00000 0.00000 0.00000 0.00000 1.91369 A26 1.91107 0.00000 0.00000 0.00000 0.00000 1.91108 A27 1.92161 0.00000 0.00000 0.00000 -0.00001 1.92160 A28 1.91113 0.00000 0.00000 0.00000 0.00000 1.91113 A29 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A30 1.88444 0.00000 0.00000 0.00000 0.00000 1.88444 A31 3.12401 0.00000 0.00001 -0.00001 0.00000 3.12401 A32 3.13171 0.00000 0.00000 -0.00001 -0.00001 3.13170 D1 1.05195 0.00000 -0.00002 0.00000 -0.00002 1.05193 D2 -3.13408 0.00000 -0.00002 0.00000 -0.00002 -3.13409 D3 -1.06481 0.00000 -0.00002 0.00000 -0.00002 -1.06483 D4 -3.13078 0.00000 -0.00002 0.00000 -0.00002 -3.13080 D5 -1.03362 0.00000 -0.00002 0.00001 -0.00002 -1.03364 D6 1.03564 0.00000 -0.00002 0.00000 -0.00002 1.03562 D7 -1.04181 0.00000 -0.00002 0.00000 -0.00002 -1.04184 D8 1.05535 0.00000 -0.00002 0.00000 -0.00002 1.05533 D9 3.12461 0.00000 -0.00002 0.00000 -0.00002 3.12459 D10 1.04184 0.00000 0.00003 0.00002 0.00004 1.04188 D11 -1.05528 0.00000 0.00003 0.00001 0.00004 -1.05525 D12 -3.12460 0.00000 0.00002 0.00001 0.00003 -3.12456 D13 3.13082 0.00000 0.00003 0.00001 0.00004 3.13086 D14 1.03369 0.00000 0.00003 0.00001 0.00003 1.03373 D15 -1.03562 0.00000 0.00002 0.00001 0.00003 -1.03559 D16 -1.05192 0.00000 0.00003 0.00001 0.00004 -1.05188 D17 3.13414 0.00000 0.00003 0.00001 0.00003 3.13418 D18 1.06483 0.00000 0.00002 0.00001 0.00003 1.06486 D19 1.04020 0.00000 0.00000 0.00001 0.00001 1.04020 D20 3.13892 0.00000 0.00000 0.00001 0.00001 3.13893 D21 -1.05200 0.00000 0.00000 0.00001 0.00001 -1.05199 D22 -3.13893 0.00000 0.00000 0.00001 0.00001 -3.13892 D23 -1.04020 0.00000 0.00000 0.00001 0.00001 -1.04019 D24 1.05206 0.00000 0.00000 0.00001 0.00001 1.05207 D25 -1.04935 0.00000 0.00000 0.00001 0.00001 -1.04934 D26 1.04938 0.00000 0.00000 0.00001 0.00001 1.04939 D27 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14153 D28 -3.10816 0.00000 -0.00001 -0.00004 -0.00005 -3.10821 D29 1.06301 0.00000 -0.00001 -0.00004 -0.00004 1.06297 D30 -1.02262 0.00000 -0.00001 -0.00004 -0.00005 -1.02267 D31 -1.06285 0.00000 -0.00001 -0.00004 -0.00005 -1.06291 D32 3.10832 0.00000 -0.00001 -0.00004 -0.00005 3.10827 D33 1.02269 0.00000 -0.00001 -0.00004 -0.00005 1.02264 D34 1.05608 0.00000 -0.00001 -0.00005 -0.00006 1.05602 D35 -1.05593 0.00000 -0.00001 -0.00004 -0.00005 -1.05598 D36 -3.14156 0.00000 -0.00001 -0.00005 -0.00006 3.14157 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000128 0.000060 NO RMS Displacement 0.000032 0.000040 YES Predicted change in Energy=-9.981919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.593078 0.049326 0.019478 2 1 0 -3.960932 1.074892 0.035872 3 1 0 -3.943811 -0.463788 -0.876516 4 1 0 -3.923873 -0.484178 0.910250 5 6 0 -1.572351 0.763743 1.256928 6 1 0 -1.937883 0.217913 2.126398 7 1 0 -0.481986 0.760185 1.243431 8 1 0 -1.946631 1.787038 1.269416 9 6 0 -1.557459 -1.350304 -0.021813 10 1 0 -1.928767 -1.845427 -0.919535 11 1 0 -0.467290 -1.328847 -0.024548 12 1 0 -1.916741 -1.871032 0.865434 13 6 0 -1.570034 0.786635 -1.234961 14 1 0 -0.477297 0.747986 -1.219589 15 1 0 -1.928678 0.234881 -2.108322 16 6 0 -2.028750 2.171679 -1.285499 17 7 0 -2.404336 3.268598 -1.305475 18 7 0 -2.079297 0.067969 0.011616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089665 0.000000 3 H 1.090461 1.788933 0.000000 4 H 1.089737 1.787906 1.786993 0.000000 5 C 2.474876 2.700576 3.417929 2.684613 0.000000 6 H 2.684623 3.032728 3.675045 2.432304 1.089735 7 H 3.417934 3.695984 4.239872 3.675056 1.090454 8 H 2.700513 2.467020 3.695939 3.032640 1.089667 9 C 2.470712 3.414906 2.685350 2.686789 2.470749 10 H 2.691053 3.683851 2.443600 3.030109 3.416401 11 H 3.416409 4.241125 3.682442 3.679033 2.691148 12 H 2.685801 3.680402 3.020553 2.440073 2.685873 13 C 2.491977 2.722958 2.706818 3.428915 2.491996 14 H 3.425128 3.717360 3.688200 4.234776 2.707865 15 H 2.707802 3.071358 2.462975 3.689122 3.425139 16 C 2.941848 2.585012 3.283354 3.932732 2.941857 17 N 3.678630 3.005753 4.060135 4.615382 3.678642 18 N 1.513917 2.134252 2.132594 2.124823 1.513902 6 7 8 9 10 6 H 0.000000 7 H 1.786988 0.000000 8 H 1.787917 1.788935 0.000000 9 C 2.686790 2.685451 3.414915 0.000000 10 H 3.679017 3.682501 4.241064 1.090377 0.000000 11 H 3.030129 2.443776 3.683956 1.090384 1.789909 12 H 2.440116 3.020713 3.680431 1.089701 1.785194 13 C 3.428920 2.706839 2.722964 2.457315 2.675058 14 H 3.689162 2.463055 3.071436 2.646552 2.987070 15 H 4.234764 3.688240 3.717341 2.646532 2.396016 16 C 3.932747 3.283334 2.585011 3.771390 4.034980 17 N 4.615410 4.060109 3.005757 4.868187 5.150569 18 N 2.124802 2.132588 2.134211 1.511599 2.133257 11 12 13 14 15 11 H 0.000000 12 H 1.785201 0.000000 13 C 2.675146 3.405152 0.000000 14 H 2.396133 3.643978 1.093528 0.000000 15 H 2.987141 3.643932 1.093535 1.777535 0.000000 16 C 4.035076 4.580674 1.459905 2.106717 2.106713 17 N 5.150671 5.600571 2.619384 3.174010 3.173996 18 N 2.133300 2.124890 1.526363 2.131828 2.131826 16 17 18 16 C 0.000000 17 N 1.159609 0.000000 18 N 2.471975 3.476263 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4767062 1.7563951 1.7396832 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9058077366 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe3CH2CN_OPT.chk" B after Tr= -0.000005 0.000021 -0.000017 Rot= 1.000000 0.000003 -0.000002 -0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761979 A.U. after 6 cycles NFock= 6 Conv=0.41D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000038 0.000000102 0.000000310 2 1 -0.000000024 -0.000000280 -0.000000036 3 1 0.000000017 -0.000000010 -0.000000072 4 1 0.000000045 -0.000000105 -0.000000096 5 6 -0.000000253 0.000000120 -0.000000337 6 1 -0.000000023 -0.000000001 -0.000000048 7 1 -0.000000014 -0.000000034 0.000000021 8 1 0.000000005 0.000000004 -0.000000097 9 6 0.000000211 -0.000000681 0.000000197 10 1 0.000000072 0.000000119 0.000000183 11 1 -0.000000144 0.000000071 -0.000000055 12 1 0.000000131 0.000000002 -0.000000128 13 6 -0.000000192 -0.000000134 0.000000318 14 1 0.000000053 -0.000000124 -0.000000149 15 1 0.000000141 -0.000000054 -0.000000101 16 6 0.000000145 0.000000436 0.000000559 17 7 0.000000104 -0.000000129 -0.000000124 18 7 -0.000000238 0.000000699 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000699 RMS 0.000000217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000547 RMS 0.000000163 Search for a local minimum. Step number 9 out of a maximum of 95 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= -6.24D-11 DEPred=-9.98D-11 R= 6.25D-01 Trust test= 6.25D-01 RLast= 2.00D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00280 0.00476 0.04620 Eigenvalues --- 0.04838 0.05009 0.05083 0.05348 0.05576 Eigenvalues --- 0.05784 0.05812 0.05834 0.05857 0.05871 Eigenvalues --- 0.05895 0.05962 0.12713 0.14356 0.14808 Eigenvalues --- 0.15809 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.16063 0.16138 0.16282 0.17092 Eigenvalues --- 0.21604 0.25659 0.28515 0.28695 0.31922 Eigenvalues --- 0.33280 0.36575 0.37151 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37248 0.37266 Eigenvalues --- 0.37318 0.37656 1.35515 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.98018684D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.54834 0.36401 0.09064 -0.00564 0.00264 Iteration 1 RMS(Cart)= 0.00001749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R2 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R3 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R4 2.86089 0.00000 0.00000 0.00000 0.00000 2.86089 R5 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R6 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R7 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R8 2.86086 0.00000 0.00000 0.00000 0.00000 2.86086 R9 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R10 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R11 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 R12 2.85651 0.00000 0.00000 0.00000 0.00000 2.85651 R13 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R14 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R15 2.75882 0.00000 0.00000 0.00000 0.00000 2.75882 R16 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92479 0.00000 0.00000 0.00000 0.00000 1.92479 A2 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A3 1.90291 0.00000 0.00000 0.00000 0.00000 1.90291 A4 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A5 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A6 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A7 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A8 1.92412 0.00000 0.00000 0.00000 0.00000 1.92412 A9 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A10 1.92480 0.00000 0.00000 0.00000 0.00000 1.92480 A11 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A12 1.90287 0.00000 0.00000 0.00000 0.00000 1.90287 A13 1.92553 0.00000 0.00000 0.00000 0.00000 1.92552 A14 1.91887 0.00000 0.00000 0.00000 0.00000 1.91887 A15 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A16 1.91887 0.00000 0.00000 0.00000 0.00000 1.91887 A17 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A18 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A19 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A20 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A21 1.88103 0.00000 0.00000 0.00000 0.00000 1.88103 A22 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.94994 0.00000 0.00000 0.00000 0.00000 1.94994 A25 1.91369 0.00000 0.00000 0.00000 0.00000 1.91369 A26 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A27 1.92160 0.00000 0.00000 0.00000 0.00000 1.92160 A28 1.91113 0.00000 0.00000 0.00000 0.00000 1.91113 A29 1.92164 0.00000 0.00000 0.00000 0.00000 1.92163 A30 1.88444 0.00000 0.00000 0.00000 0.00000 1.88444 A31 3.12401 0.00000 0.00001 0.00000 0.00000 3.12401 A32 3.13170 0.00000 0.00000 0.00000 0.00000 3.13170 D1 1.05193 0.00000 0.00000 -0.00001 -0.00001 1.05192 D2 -3.13409 0.00000 0.00000 -0.00001 -0.00001 -3.13410 D3 -1.06483 0.00000 0.00000 -0.00001 -0.00001 -1.06484 D4 -3.13080 0.00000 0.00000 -0.00001 -0.00001 -3.13081 D5 -1.03364 0.00000 0.00000 -0.00001 -0.00001 -1.03365 D6 1.03562 0.00000 0.00000 -0.00001 -0.00001 1.03562 D7 -1.04184 0.00000 0.00000 -0.00001 -0.00001 -1.04185 D8 1.05533 0.00000 0.00000 -0.00001 -0.00001 1.05532 D9 3.12459 0.00000 0.00000 -0.00001 -0.00001 3.12458 D10 1.04188 0.00000 -0.00001 0.00001 0.00000 1.04188 D11 -1.05525 0.00000 0.00000 0.00000 0.00000 -1.05525 D12 -3.12456 0.00000 -0.00001 0.00001 0.00000 -3.12456 D13 3.13086 0.00000 -0.00001 0.00001 0.00000 3.13086 D14 1.03373 0.00000 0.00000 0.00000 0.00000 1.03373 D15 -1.03559 0.00000 0.00000 0.00000 0.00000 -1.03559 D16 -1.05188 0.00000 -0.00001 0.00001 0.00000 -1.05188 D17 3.13418 0.00000 0.00000 0.00000 0.00000 3.13418 D18 1.06486 0.00000 0.00000 0.00000 0.00000 1.06486 D19 1.04020 0.00000 0.00000 0.00000 0.00000 1.04020 D20 3.13893 0.00000 0.00000 0.00000 -0.00001 3.13893 D21 -1.05199 0.00000 0.00000 0.00000 -0.00001 -1.05199 D22 -3.13892 0.00000 0.00000 0.00000 -0.00001 -3.13893 D23 -1.04019 0.00000 0.00000 0.00000 -0.00001 -1.04020 D24 1.05207 0.00000 0.00000 0.00000 -0.00001 1.05207 D25 -1.04934 0.00000 0.00000 0.00000 -0.00001 -1.04935 D26 1.04939 0.00000 0.00000 0.00000 -0.00001 1.04938 D27 -3.14153 0.00000 0.00000 0.00000 -0.00001 -3.14154 D28 -3.10821 0.00000 0.00002 0.00001 0.00003 -3.10818 D29 1.06297 0.00000 0.00002 0.00001 0.00003 1.06300 D30 -1.02267 0.00000 0.00002 0.00001 0.00003 -1.02264 D31 -1.06291 0.00000 0.00002 0.00001 0.00003 -1.06288 D32 3.10827 0.00000 0.00002 0.00001 0.00003 3.10830 D33 1.02264 0.00000 0.00002 0.00001 0.00003 1.02267 D34 1.05602 0.00000 0.00002 0.00001 0.00003 1.05605 D35 -1.05598 0.00000 0.00002 0.00001 0.00003 -1.05595 D36 3.14157 0.00000 0.00002 0.00001 0.00003 -3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000082 0.000060 NO RMS Displacement 0.000017 0.000040 YES Predicted change in Energy=-2.858893D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.593081 0.049317 0.019477 2 1 0 -3.960942 1.074880 0.035877 3 1 0 -3.943812 -0.463795 -0.876520 4 1 0 -3.923873 -0.484195 0.910245 5 6 0 -1.572359 0.763751 1.256923 6 1 0 -1.937888 0.217922 2.126395 7 1 0 -0.481994 0.760198 1.243426 8 1 0 -1.946644 1.787043 1.269405 9 6 0 -1.557454 -1.350304 -0.021810 10 1 0 -1.928764 -1.845434 -0.919526 11 1 0 -0.467285 -1.328839 -0.024550 12 1 0 -1.916728 -1.871028 0.865443 13 6 0 -1.570040 0.786632 -1.234964 14 1 0 -0.477304 0.747962 -1.219607 15 1 0 -1.928705 0.234891 -2.108325 16 6 0 -2.028730 2.171686 -1.285485 17 7 0 -2.404292 3.268613 -1.305451 18 7 0 -2.079300 0.067967 0.011614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089665 0.000000 3 H 1.090461 1.788932 0.000000 4 H 1.089737 1.787906 1.786993 0.000000 5 C 2.474875 2.700571 3.417928 2.684617 0.000000 6 H 2.684622 3.032720 3.675046 2.432308 1.089735 7 H 3.417934 3.695981 4.239872 3.675058 1.090454 8 H 2.700513 2.467015 3.695936 3.032647 1.089667 9 C 2.470713 3.414908 2.685355 2.686784 2.470750 10 H 2.691052 3.683853 2.443603 3.030098 3.416401 11 H 3.416410 4.241126 3.682444 3.679030 2.691151 12 H 2.685804 3.680403 3.020565 2.440071 2.685872 13 C 2.491978 2.722964 2.706814 3.428914 2.491993 14 H 3.425128 3.717371 3.688190 4.234775 2.707876 15 H 2.707790 3.071347 2.462958 3.689112 3.425138 16 C 2.941865 2.585038 3.283375 3.932747 2.941835 17 N 3.678658 3.005792 4.060169 4.615409 3.678615 18 N 1.513917 2.134253 2.132594 2.124822 1.513902 6 7 8 9 10 6 H 0.000000 7 H 1.786988 0.000000 8 H 1.787918 1.788935 0.000000 9 C 2.686790 2.685452 3.414916 0.000000 10 H 3.679015 3.682502 4.241065 1.090376 0.000000 11 H 3.030133 2.443779 3.683958 1.090383 1.789908 12 H 2.440115 3.020709 3.680430 1.089701 1.785193 13 C 3.428917 2.706836 2.722961 2.457315 2.675062 14 H 3.689170 2.463067 3.071454 2.646538 2.987053 15 H 4.234764 3.688245 3.717333 2.646548 2.396037 16 C 3.932731 3.283303 2.584986 3.771391 4.034993 17 N 4.615389 4.060067 3.005723 4.868188 5.150586 18 N 2.124802 2.132588 2.134211 1.511600 2.133258 11 12 13 14 15 11 H 0.000000 12 H 1.785200 0.000000 13 C 2.675143 3.405152 0.000000 14 H 2.396114 3.643965 1.093528 0.000000 15 H 2.987159 3.643945 1.093535 1.777534 0.000000 16 C 4.035064 4.580674 1.459905 2.106716 2.106714 17 N 5.150657 5.600572 2.619384 3.174009 3.173997 18 N 2.133300 2.124890 1.526362 2.131828 2.131826 16 17 18 16 C 0.000000 17 N 1.159609 0.000000 18 N 2.471974 3.476264 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4767088 1.7563948 1.7396830 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9058213007 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe3CH2CN_OPT.chk" B after Tr= 0.000003 -0.000016 0.000012 Rot= 1.000000 -0.000002 0.000001 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761979 A.U. after 6 cycles NFock= 6 Conv=0.34D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000095 -0.000000058 0.000000029 2 1 0.000000080 -0.000000073 -0.000000071 3 1 0.000000007 -0.000000047 -0.000000031 4 1 -0.000000043 -0.000000028 0.000000021 5 6 -0.000000079 -0.000000105 0.000000057 6 1 -0.000000037 -0.000000033 0.000000057 7 1 0.000000009 -0.000000014 0.000000033 8 1 0.000000038 -0.000000121 -0.000000038 9 6 -0.000000006 -0.000000208 0.000000121 10 1 0.000000017 0.000000096 0.000000006 11 1 -0.000000053 0.000000078 0.000000019 12 1 0.000000029 -0.000000039 -0.000000043 13 6 0.000000019 -0.000000111 -0.000000044 14 1 -0.000000019 0.000000037 -0.000000004 15 1 0.000000075 -0.000000009 0.000000007 16 6 -0.000000065 0.000000253 0.000000044 17 7 0.000000011 -0.000000122 -0.000000042 18 7 -0.000000076 0.000000504 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000504 RMS 0.000000101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000057 Search for a local minimum. Step number 10 out of a maximum of 95 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= -2.80D-11 DEPred=-2.86D-11 R= 9.78D-01 Trust test= 9.78D-01 RLast= 9.62D-05 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00372 0.00524 0.04620 Eigenvalues --- 0.04986 0.05017 0.05126 0.05216 0.05637 Eigenvalues --- 0.05759 0.05803 0.05828 0.05840 0.05871 Eigenvalues --- 0.05887 0.05948 0.12669 0.14268 0.14989 Eigenvalues --- 0.15491 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16019 0.16070 0.16143 0.16296 0.17286 Eigenvalues --- 0.21644 0.25657 0.28115 0.28668 0.32074 Eigenvalues --- 0.33031 0.36573 0.37176 0.37194 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37240 0.37282 Eigenvalues --- 0.37346 0.37596 1.35278 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.23811004D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.65881 0.20464 0.11489 0.02031 0.00135 Iteration 1 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R2 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R3 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R4 2.86089 0.00000 0.00000 0.00000 0.00000 2.86089 R5 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R6 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R7 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R8 2.86086 0.00000 0.00000 0.00000 0.00000 2.86086 R9 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R10 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R11 2.05924 0.00000 0.00000 0.00000 0.00000 2.05924 R12 2.85651 0.00000 0.00000 0.00000 0.00000 2.85651 R13 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R14 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R15 2.75882 0.00000 0.00000 0.00000 0.00000 2.75882 R16 2.88441 0.00000 0.00000 0.00000 0.00000 2.88441 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92479 0.00000 0.00000 0.00000 0.00000 1.92479 A2 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A3 1.90291 0.00000 0.00000 0.00000 0.00000 1.90291 A4 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A5 1.89984 0.00000 0.00000 0.00000 0.00000 1.89984 A6 1.88999 0.00000 0.00000 0.00000 0.00000 1.88999 A7 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A8 1.92412 0.00000 0.00000 0.00000 0.00000 1.92412 A9 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A10 1.92480 0.00000 0.00000 0.00000 0.00000 1.92480 A11 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A12 1.90287 0.00000 0.00000 0.00000 0.00000 1.90287 A13 1.92552 0.00000 0.00000 0.00000 0.00000 1.92553 A14 1.91887 0.00000 0.00000 0.00000 0.00000 1.91887 A15 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A16 1.91887 0.00000 0.00000 0.00000 0.00000 1.91887 A17 1.90365 0.00000 0.00000 0.00000 0.00000 1.90365 A18 1.89287 0.00000 0.00000 0.00000 0.00000 1.89287 A19 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A20 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A21 1.88103 0.00000 0.00000 0.00000 0.00000 1.88103 A22 1.92622 0.00000 0.00000 0.00000 0.00000 1.92622 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.94994 0.00000 0.00000 0.00000 0.00000 1.94994 A25 1.91369 0.00000 0.00000 0.00000 0.00000 1.91369 A26 1.91108 0.00000 0.00000 0.00000 0.00000 1.91108 A27 1.92160 0.00000 0.00000 0.00000 0.00000 1.92160 A28 1.91113 0.00000 0.00000 0.00000 0.00000 1.91113 A29 1.92163 0.00000 0.00000 0.00000 0.00000 1.92164 A30 1.88444 0.00000 0.00000 0.00000 0.00000 1.88444 A31 3.12401 0.00000 0.00000 0.00000 0.00000 3.12401 A32 3.13170 0.00000 0.00000 0.00000 0.00000 3.13171 D1 1.05192 0.00000 0.00001 0.00000 0.00001 1.05192 D2 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D3 -1.06484 0.00000 0.00000 0.00000 0.00000 -1.06483 D4 -3.13081 0.00000 0.00001 0.00000 0.00001 -3.13081 D5 -1.03365 0.00000 0.00000 0.00000 0.00000 -1.03364 D6 1.03562 0.00000 0.00000 0.00000 0.00000 1.03562 D7 -1.04185 0.00000 0.00001 0.00000 0.00001 -1.04184 D8 1.05532 0.00000 0.00000 0.00000 0.00000 1.05532 D9 3.12458 0.00000 0.00000 0.00000 0.00000 3.12459 D10 1.04188 0.00000 0.00000 0.00000 0.00000 1.04188 D11 -1.05525 0.00000 0.00000 0.00000 0.00000 -1.05525 D12 -3.12456 0.00000 0.00000 0.00000 0.00000 -3.12457 D13 3.13086 0.00000 0.00000 0.00000 0.00000 3.13085 D14 1.03373 0.00000 0.00000 0.00000 0.00000 1.03372 D15 -1.03559 0.00000 0.00000 0.00000 0.00000 -1.03559 D16 -1.05188 0.00000 0.00000 0.00000 0.00000 -1.05188 D17 3.13418 0.00000 0.00000 0.00000 0.00000 3.13418 D18 1.06486 0.00000 0.00000 0.00000 0.00000 1.06486 D19 1.04020 0.00000 0.00000 0.00000 0.00000 1.04020 D20 3.13893 0.00000 0.00000 0.00000 0.00000 3.13893 D21 -1.05199 0.00000 0.00000 0.00000 0.00000 -1.05199 D22 -3.13893 0.00000 0.00000 0.00000 0.00000 -3.13893 D23 -1.04020 0.00000 0.00000 0.00000 0.00000 -1.04020 D24 1.05207 0.00000 0.00000 0.00000 0.00000 1.05207 D25 -1.04935 0.00000 0.00000 0.00000 0.00000 -1.04935 D26 1.04938 0.00000 0.00000 0.00000 0.00000 1.04938 D27 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D28 -3.10818 0.00000 0.00000 0.00000 0.00000 -3.10818 D29 1.06300 0.00000 0.00000 0.00000 0.00000 1.06299 D30 -1.02264 0.00000 0.00000 0.00000 0.00000 -1.02264 D31 -1.06288 0.00000 0.00000 0.00000 0.00000 -1.06288 D32 3.10830 0.00000 0.00000 0.00000 -0.00001 3.10829 D33 1.02267 0.00000 0.00000 0.00000 0.00000 1.02266 D34 1.05605 0.00000 0.00000 0.00000 0.00000 1.05605 D35 -1.05595 0.00000 0.00000 0.00000 -0.00001 -1.05596 D36 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000012 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-2.268931D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5139 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0897 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0897 -DE/DX = 0.0 ! ! R8 R(5,18) 1.5139 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0904 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0904 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,18) 1.5116 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0935 -DE/DX = 0.0 ! ! R15 R(13,16) 1.4599 -DE/DX = 0.0 ! ! R16 R(13,18) 1.5264 -DE/DX = 0.0 ! ! R17 R(16,17) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.2825 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2428 -DE/DX = 0.0 ! ! A3 A(2,1,18) 109.0288 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.099 -DE/DX = 0.0 ! ! A5 A(3,1,18) 108.8527 -DE/DX = 0.0 ! ! A6 A(4,1,18) 108.2885 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0991 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.2439 -DE/DX = 0.0 ! ! A9 A(6,5,18) 108.288 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.2831 -DE/DX = 0.0 ! ! A11 A(7,5,18) 108.8536 -DE/DX = 0.0 ! ! A12 A(8,5,18) 109.0265 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.3245 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.9431 -DE/DX = 0.0 ! ! A15 A(10,9,18) 109.0684 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.9432 -DE/DX = 0.0 ! ! A17 A(11,9,18) 109.0714 -DE/DX = 0.0 ! ! A18 A(12,9,18) 108.4533 -DE/DX = 0.0 ! ! A19 A(14,13,15) 108.7309 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.365 -DE/DX = 0.0 ! ! A21 A(14,13,18) 107.7751 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.3645 -DE/DX = 0.0 ! ! A23 A(15,13,18) 107.7747 -DE/DX = 0.0 ! ! A24 A(16,13,18) 111.7236 -DE/DX = 0.0 ! ! A25 A(1,18,5) 109.6466 -DE/DX = 0.0 ! ! A26 A(1,18,9) 109.4967 -DE/DX = 0.0 ! ! A27 A(1,18,13) 110.0997 -DE/DX = 0.0 ! ! A28 A(5,18,9) 109.5 -DE/DX = 0.0 ! ! A29 A(5,18,13) 110.1016 -DE/DX = 0.0 ! ! A30 A(9,18,13) 107.9703 -DE/DX = 0.0 ! ! A31 L(13,16,17,2,-1) 178.9928 -DE/DX = 0.0 ! ! A32 L(13,16,17,2,-2) 179.4334 -DE/DX = 0.0 ! ! D1 D(2,1,18,5) 60.2704 -DE/DX = 0.0 ! ! D2 D(2,1,18,9) -179.5709 -DE/DX = 0.0 ! ! D3 D(2,1,18,13) -61.0108 -DE/DX = 0.0 ! ! D4 D(3,1,18,5) -179.3824 -DE/DX = 0.0 ! ! D5 D(3,1,18,9) -59.2237 -DE/DX = 0.0 ! ! D6 D(3,1,18,13) 59.3364 -DE/DX = 0.0 ! ! D7 D(4,1,18,5) -59.6935 -DE/DX = 0.0 ! ! D8 D(4,1,18,9) 60.4652 -DE/DX = 0.0 ! ! D9 D(4,1,18,13) 179.0253 -DE/DX = 0.0 ! ! D10 D(6,5,18,1) 59.6956 -DE/DX = 0.0 ! ! D11 D(6,5,18,9) -60.4612 -DE/DX = 0.0 ! ! D12 D(6,5,18,13) -179.0243 -DE/DX = 0.0 ! ! D13 D(7,5,18,1) 179.3849 -DE/DX = 0.0 ! ! D14 D(7,5,18,9) 59.2282 -DE/DX = 0.0 ! ! D15 D(7,5,18,13) -59.335 -DE/DX = 0.0 ! ! D16 D(8,5,18,1) -60.268 -DE/DX = 0.0 ! ! D17 D(8,5,18,9) 179.5752 -DE/DX = 0.0 ! ! D18 D(8,5,18,13) 61.0121 -DE/DX = 0.0 ! ! D19 D(10,9,18,1) 59.599 -DE/DX = 0.0 ! ! D20 D(10,9,18,5) 179.8472 -DE/DX = 0.0 ! ! D21 D(10,9,18,13) -60.2749 -DE/DX = 0.0 ! ! D22 D(11,9,18,1) -179.8472 -DE/DX = 0.0 ! ! D23 D(11,9,18,5) -59.599 -DE/DX = 0.0 ! ! D24 D(11,9,18,13) 60.279 -DE/DX = 0.0 ! ! D25 D(12,9,18,1) -60.1232 -DE/DX = 0.0 ! ! D26 D(12,9,18,5) 60.125 -DE/DX = 0.0 ! ! D27 D(12,9,18,13) -179.997 -DE/DX = 0.0 ! ! D28 D(14,13,18,1) -178.0857 -DE/DX = 0.0 ! ! D29 D(14,13,18,5) 60.9053 -DE/DX = 0.0 ! ! D30 D(14,13,18,9) -58.5927 -DE/DX = 0.0 ! ! D31 D(15,13,18,1) -60.8985 -DE/DX = 0.0 ! ! D32 D(15,13,18,5) 178.0924 -DE/DX = 0.0 ! ! D33 D(15,13,18,9) 58.5945 -DE/DX = 0.0 ! ! D34 D(16,13,18,1) 60.5074 -DE/DX = 0.0 ! ! D35 D(16,13,18,5) -60.5016 -DE/DX = 0.0 ! ! D36 D(16,13,18,9) -179.9996 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.593081 0.049317 0.019477 2 1 0 -3.960942 1.074880 0.035877 3 1 0 -3.943812 -0.463795 -0.876520 4 1 0 -3.923873 -0.484195 0.910245 5 6 0 -1.572359 0.763751 1.256923 6 1 0 -1.937888 0.217922 2.126395 7 1 0 -0.481994 0.760198 1.243426 8 1 0 -1.946644 1.787043 1.269405 9 6 0 -1.557454 -1.350304 -0.021810 10 1 0 -1.928764 -1.845434 -0.919526 11 1 0 -0.467285 -1.328839 -0.024550 12 1 0 -1.916728 -1.871028 0.865443 13 6 0 -1.570040 0.786632 -1.234964 14 1 0 -0.477304 0.747962 -1.219607 15 1 0 -1.928705 0.234891 -2.108325 16 6 0 -2.028730 2.171686 -1.285485 17 7 0 -2.404292 3.268613 -1.305451 18 7 0 -2.079300 0.067967 0.011614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089665 0.000000 3 H 1.090461 1.788932 0.000000 4 H 1.089737 1.787906 1.786993 0.000000 5 C 2.474875 2.700571 3.417928 2.684617 0.000000 6 H 2.684622 3.032720 3.675046 2.432308 1.089735 7 H 3.417934 3.695981 4.239872 3.675058 1.090454 8 H 2.700513 2.467015 3.695936 3.032647 1.089667 9 C 2.470713 3.414908 2.685355 2.686784 2.470750 10 H 2.691052 3.683853 2.443603 3.030098 3.416401 11 H 3.416410 4.241126 3.682444 3.679030 2.691151 12 H 2.685804 3.680403 3.020565 2.440071 2.685872 13 C 2.491978 2.722964 2.706814 3.428914 2.491993 14 H 3.425128 3.717371 3.688190 4.234775 2.707876 15 H 2.707790 3.071347 2.462958 3.689112 3.425138 16 C 2.941865 2.585038 3.283375 3.932747 2.941835 17 N 3.678658 3.005792 4.060169 4.615409 3.678615 18 N 1.513917 2.134253 2.132594 2.124822 1.513902 6 7 8 9 10 6 H 0.000000 7 H 1.786988 0.000000 8 H 1.787918 1.788935 0.000000 9 C 2.686790 2.685452 3.414916 0.000000 10 H 3.679015 3.682502 4.241065 1.090376 0.000000 11 H 3.030133 2.443779 3.683958 1.090383 1.789908 12 H 2.440115 3.020709 3.680430 1.089701 1.785193 13 C 3.428917 2.706836 2.722961 2.457315 2.675062 14 H 3.689170 2.463067 3.071454 2.646538 2.987053 15 H 4.234764 3.688245 3.717333 2.646548 2.396037 16 C 3.932731 3.283303 2.584986 3.771391 4.034993 17 N 4.615389 4.060067 3.005723 4.868188 5.150586 18 N 2.124802 2.132588 2.134211 1.511600 2.133258 11 12 13 14 15 11 H 0.000000 12 H 1.785200 0.000000 13 C 2.675143 3.405152 0.000000 14 H 2.396114 3.643965 1.093528 0.000000 15 H 2.987159 3.643945 1.093535 1.777534 0.000000 16 C 4.035064 4.580674 1.459905 2.106716 2.106714 17 N 5.150657 5.600572 2.619384 3.174009 3.173997 18 N 2.133300 2.124890 1.526362 2.131828 2.131826 16 17 18 16 C 0.000000 17 N 1.159609 0.000000 18 N 2.471974 3.476264 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4767088 1.7563948 1.7396830 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21470 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93739 -0.83533 -0.74401 -0.72368 Alpha occ. eigenvalues -- -0.71781 -0.66917 -0.65224 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59177 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18182 -0.14117 -0.12381 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07108 -0.06115 -0.04149 -0.03692 -0.03558 Alpha virt. eigenvalues -- -0.02098 -0.02023 -0.01672 0.00412 0.01292 Alpha virt. eigenvalues -- 0.02380 0.03356 0.03897 0.17189 0.27894 Alpha virt. eigenvalues -- 0.27958 0.28844 0.29389 0.34992 0.36061 Alpha virt. eigenvalues -- 0.39367 0.41895 0.44265 0.47140 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54753 0.57854 0.58818 Alpha virt. eigenvalues -- 0.60940 0.61922 0.63651 0.64206 0.66896 Alpha virt. eigenvalues -- 0.68195 0.68248 0.69545 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74516 0.77622 0.77826 0.80148 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99768 1.02748 1.09795 Alpha virt. eigenvalues -- 1.24654 1.25283 1.26096 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30691 1.34490 1.37104 1.45170 1.52360 Alpha virt. eigenvalues -- 1.55029 1.60006 1.60936 1.61380 1.63368 Alpha virt. eigenvalues -- 1.65756 1.66702 1.68696 1.68959 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81552 1.82006 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86019 1.86805 1.89076 1.89091 1.90518 Alpha virt. eigenvalues -- 1.90877 1.92030 1.94658 1.97167 2.07532 Alpha virt. eigenvalues -- 2.10269 2.11242 2.16831 2.20413 2.21350 Alpha virt. eigenvalues -- 2.31450 2.38769 2.40796 2.43291 2.43652 Alpha virt. eigenvalues -- 2.45537 2.46556 2.47903 2.49435 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67043 2.67452 2.71157 Alpha virt. eigenvalues -- 2.71235 2.73174 2.76834 2.80023 2.94405 Alpha virt. eigenvalues -- 2.99814 3.03127 3.03351 3.15006 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21974 3.22346 3.23270 3.29895 Alpha virt. eigenvalues -- 3.31096 3.90479 3.97322 4.09730 4.30694 Alpha virt. eigenvalues -- 4.32288 4.33552 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953268 0.387881 0.388588 0.389952 -0.044242 -0.003286 2 H 0.387881 0.469169 -0.021643 -0.020524 -0.002683 -0.000363 3 H 0.388588 -0.021643 0.497751 -0.022773 0.003663 0.000030 4 H 0.389952 -0.020524 -0.022773 0.490769 -0.003285 0.003274 5 C -0.044242 -0.002683 0.003663 -0.003285 4.953246 0.389953 6 H -0.003286 -0.000363 0.000030 0.003274 0.389953 0.490772 7 H 0.003663 0.000029 -0.000188 0.000030 0.388590 -0.022773 8 H -0.002683 0.002660 0.000029 -0.000363 0.387881 -0.020524 9 C -0.043516 0.003515 -0.002728 -0.002942 -0.043512 -0.002942 10 H -0.002932 0.000025 0.003107 -0.000404 0.003738 0.000032 11 H 0.003738 -0.000174 0.000011 0.000032 -0.002931 -0.000404 12 H -0.003012 -0.000007 -0.000379 0.002967 -0.003012 0.002967 13 C -0.042357 -0.006126 -0.001305 0.003877 -0.042356 0.003877 14 H 0.003579 0.000103 0.000016 -0.000144 -0.002918 -0.000047 15 H -0.002918 -0.000257 0.003120 -0.000047 0.003578 -0.000144 16 C -0.005727 0.009687 -0.001203 0.000176 -0.005727 0.000176 17 N -0.001584 0.002227 -0.000019 0.000025 -0.001584 0.000025 18 N 0.229820 -0.027984 -0.029744 -0.028144 0.229817 -0.028144 7 8 9 10 11 12 1 C 0.003663 -0.002683 -0.043516 -0.002932 0.003738 -0.003012 2 H 0.000029 0.002660 0.003515 0.000025 -0.000174 -0.000007 3 H -0.000188 0.000029 -0.002728 0.003107 0.000011 -0.000379 4 H 0.000030 -0.000363 -0.002942 -0.000404 0.000032 0.002967 5 C 0.388590 0.387881 -0.043512 0.003738 -0.002931 -0.003012 6 H -0.022773 -0.020524 -0.002942 0.000032 -0.000404 0.002967 7 H 0.497748 -0.021643 -0.002728 0.000011 0.003106 -0.000379 8 H -0.021643 0.469175 0.003516 -0.000174 0.000025 -0.000007 9 C -0.002728 0.003516 4.926298 0.389360 0.389359 0.391932 10 H 0.000011 -0.000174 0.389360 0.495957 -0.023094 -0.022245 11 H 0.003106 0.000025 0.389359 -0.023094 0.495949 -0.022245 12 H -0.000379 -0.000007 0.391932 -0.022245 -0.022245 0.488279 13 C -0.001304 -0.006127 -0.045874 -0.003097 -0.003097 0.003616 14 H 0.003119 -0.000257 -0.002245 -0.000470 0.003453 -0.000018 15 H 0.000016 0.000103 -0.002246 0.003454 -0.000470 -0.000018 16 C -0.001203 0.009688 0.004181 0.000126 0.000126 -0.000216 17 N -0.000019 0.002228 -0.000043 0.000001 0.000001 0.000000 18 N -0.029743 -0.027987 0.234962 -0.028729 -0.028727 -0.028047 13 14 15 16 17 18 1 C -0.042357 0.003579 -0.002918 -0.005727 -0.001584 0.229820 2 H -0.006126 0.000103 -0.000257 0.009687 0.002227 -0.027984 3 H -0.001305 0.000016 0.003120 -0.001203 -0.000019 -0.029744 4 H 0.003877 -0.000144 -0.000047 0.000176 0.000025 -0.028144 5 C -0.042356 -0.002918 0.003578 -0.005727 -0.001584 0.229817 6 H 0.003877 -0.000047 -0.000144 0.000176 0.000025 -0.028144 7 H -0.001304 0.003119 0.000016 -0.001203 -0.000019 -0.029743 8 H -0.006127 -0.000257 0.000103 0.009688 0.002228 -0.027987 9 C -0.045874 -0.002245 -0.002246 0.004181 -0.000043 0.234962 10 H -0.003097 -0.000470 0.003454 0.000126 0.000001 -0.028729 11 H -0.003097 0.003453 -0.000470 0.000126 0.000001 -0.028727 12 H 0.003616 -0.000018 -0.000018 -0.000216 0.000000 -0.028047 13 C 5.056396 0.386245 0.386245 0.258831 -0.080159 0.221238 14 H 0.386245 0.471656 -0.020931 -0.029259 -0.000374 -0.031021 15 H 0.386245 -0.020931 0.471658 -0.029260 -0.000374 -0.031021 16 C 0.258831 -0.029259 -0.029260 4.680702 0.792320 -0.037540 17 N -0.080159 -0.000374 -0.000374 0.792320 6.682899 -0.001096 18 N 0.221238 -0.031021 -0.031021 -0.037540 -0.001096 6.853248 Mulliken charges: 1 1 C -0.208233 2 H 0.204464 3 H 0.183668 4 H 0.187524 5 C -0.208218 6 H 0.187521 7 H 0.183669 8 H 0.204460 9 C -0.194346 10 H 0.185335 11 H 0.185342 12 H 0.189823 13 C -0.088522 14 H 0.219513 15 H 0.219512 16 C 0.354121 17 N -0.394474 18 N -0.411160 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367423 5 C 0.367432 9 C 0.366154 13 C 0.350504 16 C 0.354121 17 N -0.394474 18 N -0.411160 Electronic spatial extent (au): = 1773.4152 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.1918 Y= -2.2522 Z= 0.2452 Tot= 9.4669 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.0764 YY= -45.8788 ZZ= -34.4932 XY= 6.6174 XZ= -1.7191 YZ= 3.2286 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.4064 YY= -13.3960 ZZ= -2.0104 XY= 6.6174 XZ= -1.7191 YZ= 3.2286 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 186.3524 YYY= -129.1462 ZZZ= 35.8474 XYY= 103.7494 XXY= -46.7462 XXZ= 18.0907 XZZ= 75.4613 YZZ= -31.3512 YYZ= 26.2361 XYZ= -9.3191 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1043.4316 YYYY= -809.6470 ZZZZ= -272.8157 XXXY= 243.3513 XXXZ= -100.2440 YYYX= 301.9494 YYYZ= 158.4112 ZZZX= -82.5866 ZZZY= 109.9543 XXYY= -378.0288 XXZZ= -244.0868 YYZZ= -171.2835 XXYZ= 60.6169 YYXZ= -64.8808 ZZXY= 78.8258 N-N= 3.159058213007D+02 E-N=-1.330070616376D+03 KE= 3.033943373239D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G(d,p)|C5H11N2(1+)|KL11 11|17-Dec-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integ ral=grid=ultrafine scf=conver=9 nosymm||NMe3CH2CN OPT||1,1|C,-3.593081 4885,0.0493165736,0.0194768129|H,-3.9609418332,1.0748796505,0.03587653 45|H,-3.9438122492,-0.4637946235,-0.8765197694|H,-3.9238725531,-0.4841 949415,0.9102453697|C,-1.5723588908,0.7637506777,1.2569226731|H,-1.937 8875105,0.2179218751,2.1263946261|H,-0.4819938287,0.7601982065,1.24342 55189|H,-1.946644497,1.7870432228,1.2694051529|C,-1.5574539169,-1.3503 036443,-0.0218095477|H,-1.9287638271,-1.8454337614,-0.9195264022|H,-0. 4672852165,-1.3288394148,-0.024550458|H,-1.9167277053,-1.8710283438,0. 8654429706|C,-1.5700402759,0.7866322367,-1.2349640509|H,-0.4773038757, 0.7479621531,-1.2196067476|H,-1.9287049663,0.23489082,-2.1083253026|C, -2.0287303858,2.1716857654,-1.2854852063|N,-2.4042919377,3.2686127422, -1.3054509994|N,-2.079300082,0.0679674955,0.0116137953||Version=EM64W- G09RevD.01|HF=-306.393762|RMSD=3.358e-010|RMSF=1.006e-007|Dipole=0.377 1242,-2.1474835,0.6238702|Quadrupole=11.4542783,-9.9596279,-1.4946504, 4.919838,-1.2781409,2.4003696|PG=C01 [X(C5H11N2)]||@ CURIOUSER AND CURIOUSER -- ALICE, IN WONDERLAND Job cpu time: 0 days 0 hours 14 minutes 15.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 17 14:54:57 2014.