Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6012. 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 15-Dec-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\I ONIC\KL1111_NMe4_OPT_nosymm.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; --------- NMe4+ OPT --------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.51334 0.93907 1.2574 H 1.58334 0.93889 1.2575 H 0.15685 1.94794 1.25731 H 0.15651 0.43479 2.13106 C 0.51332 -1.23882 0. H 0.15669 -1.7432 0.87368 H 0.1566 -1.74323 -0.87362 H 1.58332 -1.23883 -0.00006 C -1.54 0.21313 0. H -1.89665 1.22194 0.00196 H -1.89667 -0.28957 -0.87463 H -1.89667 -0.29296 0.87267 C 0.51334 0.93907 -1.2574 H 0.15653 1.94782 -1.2575 H 1.58334 0.93923 -1.25731 H 0.15683 0.43456 -2.13106 N 0. 0.21311 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(1,17) 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(5,17) 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(9,17) 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) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 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(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 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(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 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(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 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(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4713 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 59.9889 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 179.9889 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0111 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 179.9889 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.0111 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 59.9889 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -60.0111 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 59.9889 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.9889 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9968 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.0031 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 179.9969 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9969 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 59.9969 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0031 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0031 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 179.9969 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 59.9969 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.8889 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.8889 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.1111 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.8889 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.1111 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.8889 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.1111 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.8889 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.8889 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -60.0111 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 179.9889 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 59.9889 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 59.9889 estimate D2E/DX2 ! ! D32 D(15,13,17,5) -60.0111 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 179.9889 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 179.9889 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 59.9889 estimate D2E/DX2 ! ! D36 D(16,13,17,9) -60.0111 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.513342 0.939071 1.257405 2 1 0 1.583342 0.938888 1.257502 3 1 0 0.156847 1.947937 1.257307 4 1 0 0.156510 0.434785 2.131056 5 6 0 0.513316 -1.238817 0.000000 6 1 0 0.156688 -1.743200 0.873679 7 1 0 0.156598 -1.743232 -0.873624 8 1 0 1.583316 -1.238831 -0.000055 9 6 0 -1.540000 0.213134 0.000000 10 1 0 -1.896654 1.221942 0.001956 11 1 0 -1.896673 -0.289570 -0.874628 12 1 0 -1.896673 -0.292958 0.872672 13 6 0 0.513342 0.939071 -1.257405 14 1 0 0.156528 1.947825 -1.257503 15 1 0 1.583342 0.939227 -1.257307 16 1 0 0.156829 0.434560 -2.131056 17 7 0 0.000000 0.213115 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 2.732887 3.444314 2.733067 0.000000 6 H 2.732951 3.062068 3.711019 2.514879 1.070000 7 H 3.444314 3.710939 4.262112 3.711046 1.070000 8 H 2.733003 2.514739 3.710965 3.062418 1.070000 9 C 2.514809 3.444314 2.733067 2.732888 2.514810 10 H 2.732078 3.710376 2.513930 3.060746 3.444313 11 H 3.444313 4.262111 3.710597 3.711386 2.733878 12 H 2.733878 3.711610 3.063740 2.515691 2.732078 13 C 2.514810 2.733068 2.732888 3.444315 2.514809 14 H 2.733068 3.062516 2.514810 3.711013 3.444314 15 H 2.732888 2.514809 3.061972 3.710973 2.733067 16 H 3.444315 3.711013 3.710973 4.262113 2.732887 17 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 2.733003 2.732952 3.444314 0.000000 10 H 3.710550 3.711433 4.262112 1.070000 0.000000 11 H 3.063643 2.515761 3.711643 1.070000 1.747303 12 H 2.513860 3.060843 3.710344 1.070000 1.747303 13 C 3.444314 2.733002 2.732952 2.514809 2.733878 14 H 4.262112 3.710965 3.711020 2.732887 2.515690 15 H 3.711045 3.062417 2.514879 3.444314 3.711609 16 H 3.710939 2.514739 3.062069 2.733068 3.063741 17 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 2.732078 3.444313 0.000000 14 H 3.060745 3.711386 1.070000 0.000000 15 H 3.710376 4.262111 1.070000 1.747303 0.000000 16 H 2.513930 3.710597 1.070000 1.747303 1.747303 17 N 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 N 2.148263 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4684126 4.4684121 4.4684106 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 210.8242937751 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.41D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=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=43473329. 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) = -214.175559194 A.U. after 12 cycles NFock= 12 Conv=0.79D-09 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64892 -10.40918 -10.40918 -10.40918 -10.40916 Alpha occ. eigenvalues -- -1.17609 -0.92245 -0.92245 -0.92245 -0.81420 Alpha occ. eigenvalues -- -0.69461 -0.69461 -0.69461 -0.62283 -0.62283 Alpha occ. eigenvalues -- -0.58494 -0.58494 -0.58494 -0.57750 -0.57750 Alpha occ. eigenvalues -- -0.57750 Alpha virt. eigenvalues -- -0.13305 -0.07642 -0.06503 -0.06503 -0.06503 Alpha virt. eigenvalues -- -0.02728 -0.02728 -0.02728 -0.00421 -0.00421 Alpha virt. eigenvalues -- -0.00224 -0.00224 -0.00224 0.04390 0.04390 Alpha virt. eigenvalues -- 0.04390 0.28362 0.28362 0.28362 0.29126 Alpha virt. eigenvalues -- 0.29126 0.35879 0.45574 0.45574 0.45574 Alpha virt. eigenvalues -- 0.55071 0.55071 0.55071 0.63064 0.63064 Alpha virt. eigenvalues -- 0.63064 0.67941 0.67941 0.67941 0.68891 Alpha virt. eigenvalues -- 0.73890 0.74434 0.74434 0.74434 0.75233 Alpha virt. eigenvalues -- 0.75233 0.79521 0.79521 0.79521 1.04327 Alpha virt. eigenvalues -- 1.04327 1.25415 1.25415 1.25415 1.28720 Alpha virt. eigenvalues -- 1.28720 1.28720 1.56840 1.58956 1.58956 Alpha virt. eigenvalues -- 1.58956 1.63148 1.63148 1.66321 1.66321 Alpha virt. eigenvalues -- 1.66322 1.84098 1.84098 1.84098 1.84821 Alpha virt. eigenvalues -- 1.89539 1.89539 1.89539 1.89767 1.94452 Alpha virt. eigenvalues -- 1.94453 1.95061 1.95061 1.95061 2.12428 Alpha virt. eigenvalues -- 2.12428 2.12428 2.22158 2.22158 2.22158 Alpha virt. eigenvalues -- 2.40682 2.40682 2.44533 2.44533 2.44533 Alpha virt. eigenvalues -- 2.50330 2.51642 2.51642 2.51642 2.70666 Alpha virt. eigenvalues -- 2.70666 2.70666 2.72968 2.72968 2.77139 Alpha virt. eigenvalues -- 2.77139 2.77139 3.01245 3.08818 3.08818 Alpha virt. eigenvalues -- 3.08818 3.25135 3.25135 3.25135 3.26952 Alpha virt. eigenvalues -- 3.26952 3.26952 3.35691 3.35691 3.92047 Alpha virt. eigenvalues -- 4.28930 4.32960 4.32960 4.32961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904595 0.392625 0.392625 0.392626 -0.041133 -0.002403 2 H 0.392625 0.496429 -0.024313 -0.024315 -0.002403 -0.000330 3 H 0.392625 -0.024313 0.496430 -0.024314 0.003393 0.000004 4 H 0.392626 -0.024315 -0.024314 0.496428 -0.002404 0.002703 5 C -0.041133 -0.002403 0.003393 -0.002404 4.904583 0.392625 6 H -0.002403 -0.000330 0.000004 0.002703 0.392625 0.496432 7 H 0.003393 0.000004 -0.000165 0.000004 0.392626 -0.024314 8 H -0.002406 0.002703 0.000004 -0.000330 0.392626 -0.024314 9 C -0.041133 0.003393 -0.002411 -0.002397 -0.041132 -0.002412 10 H -0.002406 0.000004 0.002708 -0.000332 0.003393 0.000004 11 H 0.003393 -0.000165 0.000004 0.000004 -0.002401 -0.000329 12 H -0.002402 0.000003 -0.000329 0.002698 -0.002406 0.002708 13 C -0.041132 -0.002405 -0.002403 0.003393 -0.041133 0.003393 14 H -0.002405 -0.000330 0.002703 0.000004 0.003393 -0.000165 15 H -0.002402 0.002703 -0.000331 0.000004 -0.002405 0.000004 16 H 0.003393 0.000004 0.000004 -0.000165 -0.002403 0.000004 17 N 0.240166 -0.026903 -0.026902 -0.026905 0.240165 -0.026901 7 8 9 10 11 12 1 C 0.003393 -0.002406 -0.041133 -0.002406 0.003393 -0.002402 2 H 0.000004 0.002703 0.003393 0.000004 -0.000165 0.000003 3 H -0.000165 0.000004 -0.002411 0.002708 0.000004 -0.000329 4 H 0.000004 -0.000330 -0.002397 -0.000332 0.000004 0.002698 5 C 0.392626 0.392626 -0.041132 0.003393 -0.002401 -0.002406 6 H -0.024314 -0.024314 -0.002412 0.000004 -0.000329 0.002708 7 H 0.496432 -0.024316 -0.002396 0.000004 0.002698 -0.000332 8 H -0.024316 0.496432 0.003393 -0.000165 0.000003 0.000004 9 C -0.002396 0.003393 4.904599 0.392626 0.392625 0.392625 10 H 0.000004 -0.000165 0.392626 0.496427 -0.024314 -0.024314 11 H 0.002698 0.000003 0.392625 -0.024314 0.496428 -0.024315 12 H -0.000332 0.000004 0.392625 -0.024314 -0.024315 0.496428 13 C -0.002405 -0.002402 -0.041133 -0.002402 -0.002406 0.003393 14 H 0.000004 0.000004 -0.002396 0.002698 -0.000332 0.000004 15 H -0.000330 0.002703 0.003393 0.000003 0.000004 -0.000165 16 H 0.002703 -0.000330 -0.002411 -0.000329 0.002708 0.000004 17 N -0.026905 -0.026904 0.240168 -0.026903 -0.026904 -0.026903 13 14 15 16 17 1 C -0.041132 -0.002405 -0.002402 0.003393 0.240166 2 H -0.002405 -0.000330 0.002703 0.000004 -0.026903 3 H -0.002403 0.002703 -0.000331 0.000004 -0.026902 4 H 0.003393 0.000004 0.000004 -0.000165 -0.026905 5 C -0.041133 0.003393 -0.002405 -0.002403 0.240165 6 H 0.003393 -0.000165 0.000004 0.000004 -0.026901 7 H -0.002405 0.000004 -0.000330 0.002703 -0.026905 8 H -0.002402 0.000004 0.002703 -0.000330 -0.026904 9 C -0.041133 -0.002396 0.003393 -0.002411 0.240168 10 H -0.002402 0.002698 0.000003 -0.000329 -0.026903 11 H -0.002406 -0.000332 0.000004 0.002708 -0.026904 12 H 0.003393 0.000004 -0.000165 0.000004 -0.026903 13 C 4.904595 0.392627 0.392625 0.392625 0.240166 14 H 0.392627 0.496429 -0.024315 -0.024314 -0.026906 15 H 0.392625 -0.024315 0.496429 -0.024313 -0.026903 16 H 0.392625 -0.024314 -0.024313 0.496429 -0.026901 17 N 0.240166 -0.026906 -0.026903 -0.026901 6.781750 Mulliken charges: 1 1 C -0.194996 2 H 0.183296 3 H 0.183294 4 H 0.183299 5 C -0.194983 6 H 0.183291 7 H 0.183295 8 H 0.183295 9 C -0.195002 10 H 0.183297 11 H 0.183298 12 H 0.183298 13 C -0.194996 14 H 0.183298 15 H 0.183296 16 H 0.183295 17 N -0.419576 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354893 5 C 0.354898 9 C 0.354891 13 C 0.354893 17 N -0.419576 Electronic spatial extent (au): = 464.5422 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.0236 Z= 0.0000 Tot= 1.0236 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4229 YY= -25.2048 ZZ= -25.4229 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0727 YY= 0.1454 ZZ= -0.0727 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2165 YYY= -17.7748 ZZZ= -0.0042 XYY= 1.1082 XXY= -5.4179 XXZ= 0.0003 XZZ= 1.1082 YZZ= -3.8507 YYZ= 0.0039 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -169.9497 YYYY= -181.5429 ZZZZ= -173.2889 XXXY= -0.4725 XXXZ= 0.0006 YYYX= -4.0138 YYYZ= 0.0023 ZZZX= 0.0078 ZZZY= -0.0003 XXYY= -62.2570 XXZZ= -61.1022 YYZZ= -58.2498 XXYZ= -0.0003 YYXZ= -0.0083 ZZXY= 4.9587 N-N= 2.108242937751D+02 E-N=-9.072956340169D+02 KE= 2.121355836077D+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 -0.007593015 -0.010745607 -0.018602620 2 1 0.014434826 -0.001619964 -0.002796173 3 1 -0.006332490 0.013069428 -0.002800833 4 1 -0.006340018 -0.008956182 0.009921093 5 6 -0.007596585 0.021481257 -0.000004151 6 1 -0.006332674 -0.004108270 0.012717057 7 1 -0.006336190 -0.004110415 -0.012716519 8 1 0.014433489 0.003232294 -0.000002432 9 6 0.022783561 0.000003602 -0.000000271 10 1 -0.001763840 0.014683818 0.000020267 11 1 -0.001765960 -0.007324873 -0.012729695 12 1 -0.001765899 -0.007360269 0.012709119 13 6 -0.007592493 -0.010738265 0.018607090 14 1 -0.006338233 0.013069204 0.002797502 15 1 0.014434972 -0.001613408 0.002799964 16 1 -0.006334210 -0.008959267 -0.009919453 17 7 0.000004760 -0.000003083 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.022783561 RMS 0.009601869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017495496 RMS 0.006966944 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05715 0.05715 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.14384 0.14384 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.21089657D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03879595 RMS(Int)= 0.00033591 Iteration 2 RMS(Cart)= 0.00044863 RMS(Int)= 0.00010723 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R2 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R3 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R4 2.91018 -0.01749 0.00000 -0.05884 -0.05884 2.85134 R5 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R6 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R7 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R8 2.91018 -0.01750 0.00000 -0.05885 -0.05885 2.85133 R9 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R10 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R11 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R12 2.91018 -0.01749 0.00000 -0.05882 -0.05882 2.85136 R13 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R14 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R15 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R16 2.91018 -0.01749 0.00000 -0.05884 -0.05884 2.85134 A1 1.91063 0.00327 0.00000 0.01899 0.01879 1.92942 A2 1.91063 0.00327 0.00000 0.01899 0.01879 1.92942 A3 1.91063 -0.00327 0.00000 -0.01897 -0.01917 1.89147 A4 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A5 1.91063 -0.00327 0.00000 -0.01900 -0.01919 1.89144 A6 1.91063 -0.00327 0.00000 -0.01899 -0.01918 1.89145 A7 1.91063 0.00327 0.00000 0.01899 0.01879 1.92942 A8 1.91063 0.00327 0.00000 0.01899 0.01879 1.92942 A9 1.91063 -0.00327 0.00000 -0.01899 -0.01918 1.89145 A10 1.91063 0.00327 0.00000 0.01898 0.01878 1.92942 A11 1.91063 -0.00327 0.00000 -0.01899 -0.01918 1.89145 A12 1.91063 -0.00327 0.00000 -0.01899 -0.01919 1.89145 A13 1.91063 0.00327 0.00000 0.01898 0.01877 1.92941 A14 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A15 1.91063 -0.00327 0.00000 -0.01898 -0.01918 1.89146 A16 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A17 1.91063 -0.00327 0.00000 -0.01898 -0.01917 1.89146 A18 1.91063 -0.00327 0.00000 -0.01898 -0.01917 1.89146 A19 1.91063 0.00327 0.00000 0.01899 0.01879 1.92942 A20 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A21 1.91063 -0.00327 0.00000 -0.01900 -0.01919 1.89144 A22 1.91063 0.00327 0.00000 0.01899 0.01879 1.92942 A23 1.91063 -0.00327 0.00000 -0.01897 -0.01916 1.89147 A24 1.91063 -0.00327 0.00000 -0.01899 -0.01918 1.89145 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91063 A27 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A28 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 D1 1.04700 0.00000 0.00000 -0.00006 -0.00006 1.04695 D2 3.14140 0.00000 0.00000 -0.00005 -0.00005 3.14135 D3 -1.04739 0.00000 0.00000 -0.00006 -0.00006 -1.04745 D4 3.14140 0.00000 0.00000 -0.00005 -0.00005 3.14135 D5 -1.04739 0.00000 0.00000 -0.00004 -0.00004 -1.04743 D6 1.04700 0.00000 0.00000 -0.00005 -0.00005 1.04695 D7 -1.04739 0.00000 0.00000 -0.00007 -0.00007 -1.04746 D8 1.04700 0.00000 0.00000 -0.00006 -0.00006 1.04694 D9 3.14140 0.00000 0.00000 -0.00007 -0.00007 3.14133 D10 1.04714 0.00000 0.00000 -0.00006 -0.00006 1.04708 D11 -1.04725 0.00000 0.00000 -0.00006 -0.00006 -1.04731 D12 3.14154 0.00000 0.00000 -0.00005 -0.00005 3.14148 D13 3.14154 0.00000 0.00000 -0.00005 -0.00005 3.14148 D14 1.04714 0.00000 0.00000 -0.00005 -0.00005 1.04709 D15 -1.04725 0.00000 0.00000 -0.00005 -0.00005 -1.04730 D16 -1.04725 0.00000 0.00000 -0.00006 -0.00006 -1.04731 D17 3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14148 D18 1.04714 0.00000 0.00000 -0.00005 -0.00005 1.04709 D19 1.04526 0.00001 0.00000 0.00036 0.00036 1.04561 D20 3.13965 0.00001 0.00000 0.00036 0.00036 3.14001 D21 -1.04914 0.00001 0.00000 0.00036 0.00036 -1.04878 D22 3.13965 0.00001 0.00000 0.00035 0.00035 3.14000 D23 -1.04914 0.00000 0.00000 0.00035 0.00035 -1.04878 D24 1.04526 0.00000 0.00000 0.00035 0.00035 1.04561 D25 -1.04914 0.00001 0.00000 0.00036 0.00036 -1.04878 D26 1.04526 0.00001 0.00000 0.00036 0.00036 1.04562 D27 3.13965 0.00001 0.00000 0.00036 0.00036 3.14001 D28 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D29 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D30 1.04700 0.00000 0.00000 -0.00001 -0.00001 1.04699 D31 1.04700 0.00000 0.00000 0.00001 0.00001 1.04701 D32 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D33 3.14140 0.00000 0.00000 -0.00001 -0.00001 3.14139 D34 3.14140 0.00000 0.00000 0.00003 0.00002 3.14142 D35 1.04700 0.00000 0.00000 0.00002 0.00002 1.04702 D36 -1.04739 0.00000 0.00000 0.00001 0.00001 -1.04738 Item Value Threshold Converged? Maximum Force 0.017495 0.000015 NO RMS Force 0.006967 0.000010 NO Maximum Displacement 0.094999 0.000060 NO RMS Displacement 0.039164 0.000040 NO Predicted change in Energy=-6.293028D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.502962 0.924352 1.232007 2 1 0 1.592633 0.913677 1.214054 3 1 0 0.130091 1.948290 1.213798 4 1 0 0.129654 0.396876 2.109635 5 6 0 0.502951 -1.209462 -0.000039 6 1 0 0.129966 -1.705705 0.895747 7 1 0 0.129784 -1.705721 -0.895743 8 1 0 1.592620 -1.188560 -0.000152 9 6 0 -1.508864 0.213136 -0.000003 10 1 0 -1.852363 1.247454 0.001662 11 1 0 -1.852397 -0.302569 -0.896583 12 1 0 -1.852402 -0.305456 0.894907 13 6 0 0.502967 0.924422 -1.231965 14 1 0 0.129726 1.948230 -1.213924 15 1 0 1.592637 0.914141 -1.213780 16 1 0 0.130030 0.396735 -2.109622 17 7 0 0.000008 0.213107 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089871 0.000000 3 H 1.089868 1.791495 0.000000 4 H 1.089872 1.791496 1.791483 0.000000 5 C 2.463961 2.677527 3.403502 2.677760 0.000000 6 H 2.677573 3.016931 3.667811 2.427833 1.089865 7 H 3.403509 3.667754 4.219237 3.667862 1.089868 8 H 2.677679 2.427693 3.667764 3.017462 1.089869 9 C 2.463965 3.403524 2.677732 2.677513 2.463977 10 H 2.676883 3.667328 2.427049 3.015862 3.403519 11 H 3.403520 4.219274 3.667469 3.668119 2.678415 12 H 2.678396 3.668297 3.018500 2.428452 2.676909 13 C 2.463972 2.677778 2.677517 3.403521 2.463961 14 H 2.677725 3.017528 2.427722 3.667799 3.403504 15 H 2.677568 2.427834 3.016893 3.667829 2.677737 16 H 3.403519 3.667868 3.667757 4.219257 2.677551 17 N 1.508865 2.121598 2.121576 2.121589 1.508859 6 7 8 9 10 6 H 0.000000 7 H 1.791490 0.000000 8 H 1.791489 1.791488 0.000000 9 C 2.677700 2.677597 3.403520 0.000000 10 H 3.667446 3.668172 4.219250 1.089867 0.000000 11 H 3.018442 2.428554 3.668338 1.089872 1.791484 12 H 2.427031 3.015996 3.667312 1.089872 1.791485 13 C 3.403506 2.677679 2.677573 2.463964 2.678388 14 H 4.219236 3.667779 3.667799 2.677524 2.428458 15 H 3.667847 3.017411 2.427806 3.403523 3.668300 16 H 3.667764 2.427720 3.016983 2.677718 3.018464 17 N 2.121577 2.121580 2.121575 1.508872 2.121593 11 12 13 14 15 11 H 0.000000 12 H 1.791492 0.000000 13 C 2.676887 3.403519 0.000000 14 H 3.015893 3.668120 1.089871 0.000000 15 H 3.667323 4.219274 1.089871 1.791494 0.000000 16 H 2.427037 3.667465 1.089870 1.791483 1.791496 17 N 2.121600 2.121601 1.508865 2.121578 2.121598 16 17 16 H 0.000000 17 N 2.121586 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6303897 4.6303795 4.6303405 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.3529161910 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.97D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe4_OPT_nosymm.chk" B after Tr= 0.000006 -0.000004 -0.000005 Rot= 1.000000 -0.000006 0.000000 0.000000 Ang= 0.00 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=43473329. 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) = -214.181107826 A.U. after 11 cycles NFock= 11 Conv=0.67D-09 -V/T= 2.0101 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 -0.000848205 -0.001204501 -0.002073943 2 1 0.000098026 0.000723009 0.001251764 3 1 0.000647121 0.000339094 0.001250362 4 1 0.000647834 0.000915271 0.000917152 5 6 -0.000848212 0.002396501 -0.000005319 6 1 0.000647355 -0.001249620 -0.000335066 7 1 0.000645082 -0.001250027 0.000335895 8 1 0.000102611 -0.001448119 -0.000001250 9 6 0.002543288 0.000000152 -0.000000366 10 1 -0.001392303 -0.000388277 -0.000008318 11 1 -0.001397056 0.000185983 0.000337517 12 1 -0.001397060 0.000200481 -0.000329238 13 6 -0.000847454 -0.001194972 0.002079668 14 1 0.000646032 0.000339073 -0.001250522 15 1 0.000098072 0.000723951 -0.001251186 16 1 0.000648995 0.000915222 -0.000917160 17 7 0.000005876 -0.000003222 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.002543288 RMS 0.001000451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001644825 RMS 0.000899820 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.55D-03 DEPred=-6.29D-03 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9558D-01 Trust test= 8.82D-01 RLast= 1.99D-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 0.04734 Eigenvalues --- 0.04734 0.04734 0.05919 0.05919 0.05919 Eigenvalues --- 0.05919 0.05919 0.05919 0.05919 0.05919 Eigenvalues --- 0.14384 0.14384 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17409 0.28519 Eigenvalues --- 0.28519 0.28519 0.30319 0.36401 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-2.42177857D-04 EMin= 2.29999891D-03 Quartic linear search produced a step of -0.07898. Iteration 1 RMS(Cart)= 0.00805428 RMS(Int)= 0.00002890 Iteration 2 RMS(Cart)= 0.00002555 RMS(Int)= 0.00001236 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05956 0.00007 -0.00297 0.00407 0.00111 2.06067 R2 2.05955 0.00008 -0.00297 0.00409 0.00112 2.06068 R3 2.05956 0.00007 -0.00297 0.00408 0.00112 2.06068 R4 2.85134 0.00164 0.00465 -0.00086 0.00379 2.85513 R5 2.05955 0.00007 -0.00296 0.00408 0.00111 2.06066 R6 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R7 2.05955 0.00007 -0.00297 0.00409 0.00112 2.06068 R8 2.85133 0.00164 0.00465 -0.00086 0.00379 2.85512 R9 2.05955 0.00007 -0.00297 0.00407 0.00111 2.06066 R10 2.05956 0.00007 -0.00297 0.00409 0.00112 2.06068 R11 2.05956 0.00007 -0.00297 0.00409 0.00112 2.06068 R12 2.85136 0.00164 0.00465 -0.00086 0.00378 2.85514 R13 2.05956 0.00008 -0.00297 0.00409 0.00112 2.06068 R14 2.05956 0.00007 -0.00297 0.00407 0.00111 2.06067 R15 2.05956 0.00007 -0.00297 0.00408 0.00112 2.06067 R16 2.85134 0.00164 0.00465 -0.00086 0.00379 2.85513 A1 1.92942 -0.00149 -0.00148 -0.00656 -0.00806 1.92136 A2 1.92942 -0.00149 -0.00148 -0.00655 -0.00806 1.92136 A3 1.89147 0.00155 0.00151 0.00684 0.00833 1.89980 A4 1.92940 -0.00149 -0.00148 -0.00655 -0.00805 1.92135 A5 1.89144 0.00155 0.00152 0.00683 0.00832 1.89976 A6 1.89145 0.00155 0.00151 0.00684 0.00833 1.89979 A7 1.92942 -0.00149 -0.00148 -0.00656 -0.00806 1.92136 A8 1.92942 -0.00149 -0.00148 -0.00655 -0.00805 1.92137 A9 1.89145 0.00155 0.00151 0.00681 0.00831 1.89976 A10 1.92942 -0.00149 -0.00148 -0.00655 -0.00805 1.92136 A11 1.89145 0.00155 0.00151 0.00681 0.00830 1.89975 A12 1.89145 0.00156 0.00152 0.00688 0.00837 1.89982 A13 1.92941 -0.00149 -0.00148 -0.00655 -0.00806 1.92135 A14 1.92941 -0.00149 -0.00148 -0.00655 -0.00806 1.92135 A15 1.89146 0.00155 0.00151 0.00680 0.00829 1.89975 A16 1.92941 -0.00149 -0.00148 -0.00654 -0.00805 1.92136 A17 1.89146 0.00155 0.00151 0.00685 0.00834 1.89980 A18 1.89146 0.00155 0.00151 0.00685 0.00834 1.89980 A19 1.92942 -0.00149 -0.00148 -0.00656 -0.00806 1.92136 A20 1.92940 -0.00149 -0.00148 -0.00655 -0.00805 1.92135 A21 1.89144 0.00155 0.00152 0.00682 0.00832 1.89976 A22 1.92942 -0.00149 -0.00148 -0.00655 -0.00806 1.92137 A23 1.89147 0.00155 0.00151 0.00684 0.00833 1.89980 A24 1.89145 0.00155 0.00151 0.00685 0.00834 1.89979 A25 1.91063 0.00000 0.00000 0.00003 0.00003 1.91067 A26 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91060 A27 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A28 1.91064 0.00000 0.00000 -0.00002 -0.00002 1.91063 A29 1.91063 0.00000 0.00000 0.00003 0.00003 1.91067 A30 1.91062 0.00000 0.00000 -0.00002 -0.00002 1.91060 D1 1.04695 0.00000 0.00000 -0.00005 -0.00004 1.04690 D2 3.14135 0.00000 0.00000 -0.00006 -0.00006 3.14129 D3 -1.04745 0.00000 0.00000 -0.00011 -0.00010 -1.04755 D4 3.14135 0.00000 0.00000 -0.00006 -0.00005 3.14130 D5 -1.04743 0.00000 0.00000 -0.00007 -0.00007 -1.04749 D6 1.04695 0.00000 0.00000 -0.00012 -0.00011 1.04684 D7 -1.04746 0.00000 0.00001 -0.00005 -0.00005 -1.04751 D8 1.04694 0.00000 0.00000 -0.00006 -0.00006 1.04688 D9 3.14133 0.00000 0.00001 -0.00011 -0.00011 3.14122 D10 1.04708 0.00000 0.00000 -0.00032 -0.00032 1.04676 D11 -1.04731 0.00000 0.00000 -0.00031 -0.00030 -1.04761 D12 3.14148 0.00000 0.00000 -0.00029 -0.00029 3.14120 D13 3.14148 0.00000 0.00000 -0.00036 -0.00035 3.14113 D14 1.04709 0.00000 0.00000 -0.00034 -0.00034 1.04675 D15 -1.04730 0.00000 0.00000 -0.00033 -0.00032 -1.04762 D16 -1.04731 0.00000 0.00000 -0.00034 -0.00034 -1.04765 D17 3.14148 0.00000 0.00000 -0.00033 -0.00032 3.14116 D18 1.04709 0.00000 0.00000 -0.00031 -0.00031 1.04678 D19 1.04561 0.00000 -0.00003 0.00200 0.00197 1.04758 D20 3.14001 0.00001 -0.00003 0.00201 0.00199 -3.14119 D21 -1.04878 0.00001 -0.00003 0.00203 0.00201 -1.04677 D22 3.14000 0.00000 -0.00003 0.00198 0.00196 -3.14122 D23 -1.04878 0.00000 -0.00003 0.00200 0.00197 -1.04681 D24 1.04561 0.00001 -0.00003 0.00202 0.00199 1.04761 D25 -1.04878 0.00000 -0.00003 0.00201 0.00198 -1.04680 D26 1.04562 0.00001 -0.00003 0.00203 0.00200 1.04762 D27 3.14001 0.00001 -0.00003 0.00205 0.00202 -3.14115 D28 -1.04739 0.00000 0.00000 -0.00019 -0.00019 -1.04758 D29 3.14140 0.00000 0.00000 -0.00025 -0.00025 3.14115 D30 1.04699 0.00000 0.00000 -0.00024 -0.00024 1.04676 D31 1.04701 0.00000 0.00000 -0.00020 -0.00020 1.04681 D32 -1.04739 0.00000 0.00000 -0.00026 -0.00026 -1.04765 D33 3.14139 0.00000 0.00000 -0.00025 -0.00025 3.14114 D34 3.14142 0.00000 0.00000 -0.00019 -0.00020 3.14123 D35 1.04702 0.00000 0.00000 -0.00025 -0.00025 1.04677 D36 -1.04738 0.00000 0.00000 -0.00024 -0.00024 -1.04762 Item Value Threshold Converged? Maximum Force 0.001645 0.000015 NO RMS Force 0.000900 0.000010 NO Maximum Displacement 0.020907 0.000060 NO RMS Displacement 0.008061 0.000040 NO Predicted change in Energy=-1.630801D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.503616 0.925100 1.233763 2 1 0 1.594010 0.918914 1.223729 3 1 0 0.134826 1.951257 1.223508 4 1 0 0.134266 0.403234 2.117136 5 6 0 0.503607 -1.211382 -0.000269 6 1 0 0.134876 -1.715552 0.893566 7 1 0 0.134173 -1.715459 -0.893869 8 1 0 1.594006 -1.199623 -0.000699 9 6 0 -1.510840 0.213135 -0.000021 10 1 0 -1.863084 1.245129 -0.000243 11 1 0 -1.863173 -0.303017 -0.893644 12 1 0 -1.863199 -0.302643 0.893807 13 6 0 0.503651 0.925578 -1.233473 14 1 0 0.134236 1.951513 -1.223206 15 1 0 1.594045 0.920054 -1.223025 16 1 0 0.134951 0.403620 -2.117059 17 7 0 0.000034 0.213091 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090458 0.000000 3 H 1.090463 1.787442 0.000000 4 H 1.090464 1.787444 1.787441 0.000000 5 C 2.467264 2.687994 3.411145 2.688271 0.000000 6 H 2.687889 3.029602 3.681623 2.446708 1.090454 7 H 3.411138 3.681748 4.234158 3.681713 1.090457 8 H 2.688363 2.446921 3.681838 3.030712 1.090462 9 C 2.467215 3.411126 2.688180 2.687911 2.467234 10 H 2.688208 3.681851 2.447004 3.030097 3.411110 11 H 3.411132 4.234206 3.681859 3.681488 2.687916 12 H 2.687887 3.681486 3.029995 2.446357 2.688298 13 C 2.467237 2.688265 2.687900 3.411139 2.467264 14 H 2.688246 3.030626 2.446714 3.681719 3.411146 15 H 2.687912 2.446755 3.029559 3.681676 2.688347 16 H 3.411139 3.681746 3.681653 4.234196 2.687925 17 N 1.510868 2.129896 2.129874 2.129892 1.510863 6 7 8 9 10 6 H 0.000000 7 H 1.787435 0.000000 8 H 1.787443 1.787443 0.000000 9 C 2.688254 2.687843 3.411151 0.000000 10 H 3.681898 3.681397 4.234180 1.090453 0.000000 11 H 3.030111 2.446299 3.681485 1.090465 1.787434 12 H 2.447165 3.030071 3.681980 1.090464 1.787435 13 C 3.411137 2.688293 2.687951 2.467215 2.687825 14 H 4.234158 3.681732 3.681726 2.687827 2.446203 15 H 3.681787 3.030759 2.446857 3.411126 3.681387 16 H 3.681679 2.446772 3.029556 2.688263 3.030048 17 N 2.129860 2.129859 2.129907 1.510874 2.129862 11 12 13 14 15 11 H 0.000000 12 H 1.787451 0.000000 13 C 2.688268 3.411133 0.000000 14 H 3.030043 3.681401 1.090466 0.000000 15 H 3.681949 4.234206 1.090458 1.787442 0.000000 16 H 2.447157 3.681946 1.090461 1.787442 1.787444 17 N 2.129908 2.129909 1.510869 2.129872 2.129896 16 17 16 H 0.000000 17 N 2.129893 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6102349 4.6101773 4.6101225 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.9401720290 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.03D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe4_OPT_nosymm.chk" B after Tr= 0.000010 -0.000008 -0.000028 Rot= 1.000000 -0.000035 0.000003 0.000001 Ang= 0.00 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=43473329. 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) = -214.181267960 A.U. after 10 cycles NFock= 10 Conv=0.67D-09 -V/T= 2.0103 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 -0.000227379 -0.000321868 -0.000557768 2 1 -0.000215128 0.000029134 0.000047655 3 1 0.000096882 -0.000193114 0.000048334 4 1 0.000099742 0.000138692 -0.000145248 5 6 -0.000227621 0.000643837 0.000000180 6 1 0.000096222 0.000054363 -0.000191824 7 1 0.000100287 0.000056174 0.000192344 8 1 -0.000216147 -0.000054399 0.000002351 9 6 0.000681787 -0.000000106 -0.000000096 10 1 0.000017792 -0.000222036 0.000003142 11 1 0.000019524 0.000113692 0.000190827 12 1 0.000019510 0.000108244 -0.000193671 13 6 -0.000227446 -0.000322188 0.000557543 14 1 0.000100291 -0.000194716 -0.000047382 15 1 -0.000215325 0.000025659 -0.000049655 16 1 0.000096147 0.000138631 0.000143234 17 7 0.000000863 0.000000001 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681787 RMS 0.000219590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000742364 RMS 0.000185804 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.60D-04 DEPred=-1.63D-04 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 8.4853D-01 1.2443D-01 Trust test= 9.82D-01 RLast= 4.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04733 Eigenvalues --- 0.04734 0.04734 0.05830 0.05830 0.05830 Eigenvalues --- 0.05830 0.05831 0.05831 0.05831 0.05831 Eigenvalues --- 0.14384 0.14384 0.15102 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.28519 0.28519 0.34510 0.37208 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.11244566D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99015 0.00985 Iteration 1 RMS(Cart)= 0.00093284 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R2 2.06068 -0.00021 -0.00001 -0.00050 -0.00051 2.06017 R3 2.06068 -0.00022 -0.00001 -0.00051 -0.00052 2.06016 R4 2.85513 -0.00074 -0.00004 -0.00244 -0.00248 2.85265 R5 2.06066 -0.00021 -0.00001 -0.00050 -0.00051 2.06015 R6 2.06067 -0.00022 -0.00001 -0.00050 -0.00052 2.06015 R7 2.06068 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R8 2.85512 -0.00074 -0.00004 -0.00245 -0.00249 2.85263 R9 2.06066 -0.00022 -0.00001 -0.00050 -0.00051 2.06015 R10 2.06068 -0.00022 -0.00001 -0.00050 -0.00051 2.06017 R11 2.06068 -0.00022 -0.00001 -0.00050 -0.00051 2.06017 R12 2.85514 -0.00074 -0.00004 -0.00244 -0.00247 2.85267 R13 2.06068 -0.00022 -0.00001 -0.00050 -0.00052 2.06017 R14 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R15 2.06067 -0.00021 -0.00001 -0.00050 -0.00051 2.06016 R16 2.85513 -0.00074 -0.00004 -0.00244 -0.00248 2.85265 A1 1.92136 -0.00006 0.00008 -0.00071 -0.00063 1.92073 A2 1.92136 -0.00005 0.00008 -0.00071 -0.00063 1.92074 A3 1.89980 0.00006 -0.00008 0.00072 0.00064 1.90044 A4 1.92135 -0.00005 0.00008 -0.00070 -0.00062 1.92073 A5 1.89976 0.00006 -0.00008 0.00072 0.00064 1.90040 A6 1.89979 0.00006 -0.00008 0.00072 0.00064 1.90043 A7 1.92136 -0.00005 0.00008 -0.00070 -0.00062 1.92074 A8 1.92137 -0.00005 0.00008 -0.00071 -0.00063 1.92074 A9 1.89976 0.00006 -0.00008 0.00072 0.00064 1.90040 A10 1.92136 -0.00005 0.00008 -0.00070 -0.00062 1.92074 A11 1.89975 0.00006 -0.00008 0.00073 0.00065 1.90040 A12 1.89982 0.00005 -0.00008 0.00071 0.00063 1.90044 A13 1.92135 -0.00006 0.00008 -0.00071 -0.00063 1.92072 A14 1.92135 -0.00006 0.00008 -0.00071 -0.00063 1.92072 A15 1.89975 0.00006 -0.00008 0.00074 0.00066 1.90041 A16 1.92136 -0.00005 0.00008 -0.00071 -0.00063 1.92074 A17 1.89980 0.00006 -0.00008 0.00072 0.00064 1.90044 A18 1.89980 0.00006 -0.00008 0.00072 0.00064 1.90044 A19 1.92136 -0.00005 0.00008 -0.00070 -0.00062 1.92073 A20 1.92135 -0.00005 0.00008 -0.00070 -0.00062 1.92073 A21 1.89976 0.00006 -0.00008 0.00073 0.00065 1.90040 A22 1.92137 -0.00006 0.00008 -0.00071 -0.00063 1.92074 A23 1.89980 0.00006 -0.00008 0.00072 0.00064 1.90044 A24 1.89979 0.00006 -0.00008 0.00072 0.00063 1.90042 A25 1.91067 0.00000 0.00000 -0.00001 -0.00001 1.91066 A26 1.91060 0.00000 0.00000 0.00001 0.00001 1.91061 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91067 0.00000 0.00000 -0.00001 -0.00001 1.91066 A30 1.91060 0.00000 0.00000 0.00001 0.00001 1.91061 D1 1.04690 0.00000 0.00000 0.00031 0.00032 1.04722 D2 3.14129 0.00000 0.00000 0.00031 0.00031 -3.14158 D3 -1.04755 0.00000 0.00000 0.00033 0.00033 -1.04723 D4 3.14130 0.00000 0.00000 0.00031 0.00031 -3.14157 D5 -1.04749 0.00000 0.00000 0.00031 0.00031 -1.04718 D6 1.04684 0.00000 0.00000 0.00032 0.00032 1.04717 D7 -1.04751 0.00000 0.00000 0.00031 0.00031 -1.04719 D8 1.04688 0.00000 0.00000 0.00031 0.00031 1.04720 D9 3.14122 0.00000 0.00000 0.00032 0.00033 3.14155 D10 1.04676 0.00000 0.00000 0.00052 0.00052 1.04728 D11 -1.04761 0.00000 0.00000 0.00051 0.00052 -1.04710 D12 3.14120 0.00000 0.00000 0.00051 0.00051 -3.14148 D13 3.14113 0.00000 0.00000 0.00053 0.00053 -3.14153 D14 1.04675 0.00000 0.00000 0.00052 0.00052 1.04728 D15 -1.04762 0.00000 0.00000 0.00052 0.00052 -1.04710 D16 -1.04765 0.00000 0.00000 0.00053 0.00053 -1.04712 D17 3.14116 0.00000 0.00000 0.00052 0.00053 -3.14150 D18 1.04678 0.00000 0.00000 0.00052 0.00052 1.04731 D19 1.04758 0.00000 -0.00002 -0.00077 -0.00079 1.04680 D20 -3.14119 0.00000 -0.00002 -0.00077 -0.00079 3.14121 D21 -1.04677 0.00000 -0.00002 -0.00078 -0.00079 -1.04757 D22 -3.14122 0.00000 -0.00002 -0.00076 -0.00078 3.14118 D23 -1.04681 0.00000 -0.00002 -0.00077 -0.00079 -1.04760 D24 1.04761 0.00000 -0.00002 -0.00077 -0.00079 1.04681 D25 -1.04680 0.00000 -0.00002 -0.00077 -0.00079 -1.04759 D26 1.04762 0.00000 -0.00002 -0.00077 -0.00079 1.04682 D27 -3.14115 0.00000 -0.00002 -0.00078 -0.00080 3.14123 D28 -1.04758 0.00000 0.00000 0.00053 0.00053 -1.04705 D29 3.14115 0.00000 0.00000 0.00054 0.00054 -3.14149 D30 1.04676 0.00000 0.00000 0.00054 0.00055 1.04730 D31 1.04681 0.00000 0.00000 0.00054 0.00054 1.04735 D32 -1.04765 0.00000 0.00000 0.00055 0.00055 -1.04710 D33 3.14114 0.00000 0.00000 0.00055 0.00055 -3.14149 D34 3.14123 0.00000 0.00000 0.00053 0.00053 -3.14143 D35 1.04677 0.00000 0.00000 0.00054 0.00054 1.04731 D36 -1.04762 0.00000 0.00000 0.00054 0.00054 -1.04708 Item Value Threshold Converged? Maximum Force 0.000742 0.000015 NO RMS Force 0.000186 0.000010 NO Maximum Displacement 0.002465 0.000060 NO RMS Displacement 0.000933 0.000040 NO Predicted change in Energy=-4.776214D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.503181 0.924600 1.232622 2 1 0 1.593312 0.919059 1.223022 3 1 0 0.134534 1.950529 1.223045 4 1 0 0.134531 0.403215 2.116234 5 6 0 0.503186 -1.210130 -0.000140 6 1 0 0.134449 -1.714837 0.893061 7 1 0 0.134618 -1.714604 -0.893541 8 1 0 1.593320 -1.199042 -0.000036 9 6 0 -1.509535 0.213114 -0.000012 10 1 0 -1.862387 1.244615 0.000489 11 1 0 -1.862436 -0.302183 -0.893573 12 1 0 -1.862450 -0.303054 0.893041 13 6 0 0.503200 0.924850 -1.232470 14 1 0 0.134654 1.950812 -1.222632 15 1 0 1.593331 0.919198 -1.222917 16 1 0 0.134462 0.403712 -2.116192 17 7 0 0.000030 0.213095 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090187 0.000000 3 H 1.090194 1.786607 0.000000 4 H 1.090191 1.786607 1.786608 0.000000 5 C 2.465111 2.686623 3.409084 2.686601 0.000000 6 H 2.686613 3.028954 3.680190 2.445873 1.090185 7 H 3.409077 3.680191 4.232392 3.680204 1.090184 8 H 2.686579 2.445858 3.680188 3.028843 1.090191 9 C 2.465081 3.409081 2.686530 2.686557 2.465090 10 H 2.686350 3.680004 2.445537 3.028534 3.409062 11 H 3.409083 4.232446 3.680037 3.680272 2.686774 12 H 2.686757 3.680318 3.029106 2.446007 2.686408 13 C 2.465092 2.686600 2.686538 3.409082 2.465111 14 H 2.686484 3.028766 2.445678 3.680093 3.409084 15 H 2.686657 2.445939 3.028938 3.680253 2.686566 16 H 3.409081 3.680242 3.680102 4.232426 2.686655 17 N 1.509555 2.129017 2.128992 2.129010 1.509548 6 7 8 9 10 6 H 0.000000 7 H 1.786602 0.000000 8 H 1.786609 1.786608 0.000000 9 C 2.686495 2.686584 3.409090 0.000000 10 H 3.679999 3.680258 4.232419 1.090183 0.000000 11 H 3.029059 2.446049 3.680355 1.090193 1.786597 12 H 2.445554 3.028635 3.680044 1.090193 1.786597 13 C 3.409077 2.686530 2.686666 2.465081 2.686715 14 H 4.232392 3.680160 3.680222 2.686588 2.445999 15 H 3.680195 3.028737 2.445891 3.409080 3.680299 16 H 3.680197 2.445841 3.029060 2.686498 3.029003 17 N 2.128978 2.128980 2.129015 1.509566 2.128998 11 12 13 14 15 11 H 0.000000 12 H 1.786614 0.000000 13 C 2.686391 3.409083 0.000000 14 H 3.028636 3.680273 1.090193 0.000000 15 H 3.680022 4.232446 1.090187 1.786607 0.000000 16 H 2.445544 3.680035 1.090192 1.786608 1.786608 17 N 2.129029 2.129029 1.509555 2.128993 2.129017 16 17 16 H 0.000000 17 N 2.129008 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6168297 4.6167912 4.6167610 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0768552246 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe4_OPT_nosymm.chk" B after Tr= 0.000001 0.000002 0.000015 Rot= 1.000000 0.000019 -0.000001 -0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=43473329. 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) = -214.181273173 A.U. after 7 cycles NFock= 7 Conv=0.46D-09 -V/T= 2.0102 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 -0.000022609 -0.000031542 -0.000053804 2 1 -0.000018820 0.000002871 0.000005763 3 1 0.000009908 -0.000017380 0.000005740 4 1 0.000008973 0.000013002 -0.000011244 5 6 -0.000022143 0.000061989 -0.000000473 6 1 0.000010258 0.000003627 -0.000017580 7 1 0.000008645 0.000002978 0.000017171 8 1 -0.000019191 -0.000006565 -0.000000792 9 6 0.000066551 -0.000000009 0.000000011 10 1 0.000000182 -0.000019676 -0.000002170 11 1 0.000000424 0.000008179 0.000018347 12 1 0.000000419 0.000011956 -0.000016282 13 6 -0.000022515 -0.000030720 0.000054323 14 1 0.000008643 -0.000016596 -0.000005918 15 1 -0.000018760 0.000003959 -0.000005163 16 1 0.000010332 0.000013306 0.000012115 17 7 -0.000000298 0.000000620 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066551 RMS 0.000020958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067577 RMS 0.000016837 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.21D-06 DEPred=-4.78D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 7.00D-03 DXNew= 8.4853D-01 2.1004D-02 Trust test= 1.09D+00 RLast= 7.00D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.04733 Eigenvalues --- 0.04734 0.04734 0.05823 0.05824 0.05824 Eigenvalues --- 0.05824 0.05824 0.05824 0.05824 0.05824 Eigenvalues --- 0.14384 0.14384 0.14580 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.28519 0.28519 0.33088 0.36918 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.52107019D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09995 -0.09876 -0.00119 Iteration 1 RMS(Cart)= 0.00027779 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R2 2.06017 -0.00002 -0.00005 0.00000 -0.00005 2.06012 R3 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R4 2.85265 -0.00007 -0.00024 -0.00001 -0.00026 2.85239 R5 2.06015 -0.00002 -0.00005 0.00000 -0.00005 2.06010 R6 2.06015 -0.00002 -0.00005 0.00000 -0.00005 2.06010 R7 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R8 2.85263 -0.00007 -0.00024 -0.00001 -0.00025 2.85238 R9 2.06015 -0.00002 -0.00005 0.00000 -0.00005 2.06010 R10 2.06017 -0.00002 -0.00005 0.00000 -0.00005 2.06012 R11 2.06017 -0.00002 -0.00005 0.00000 -0.00005 2.06012 R12 2.85267 -0.00007 -0.00024 -0.00002 -0.00026 2.85241 R13 2.06017 -0.00002 -0.00005 0.00000 -0.00005 2.06012 R14 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R15 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R16 2.85265 -0.00007 -0.00024 -0.00001 -0.00025 2.85239 A1 1.92073 -0.00001 -0.00007 0.00000 -0.00007 1.92066 A2 1.92074 -0.00001 -0.00007 0.00000 -0.00007 1.92066 A3 1.90044 0.00001 0.00007 0.00000 0.00007 1.90052 A4 1.92073 -0.00001 -0.00007 0.00000 -0.00007 1.92065 A5 1.90040 0.00001 0.00007 0.00001 0.00008 1.90048 A6 1.90043 0.00001 0.00007 0.00000 0.00007 1.90050 A7 1.92074 -0.00001 -0.00007 0.00000 -0.00008 1.92066 A8 1.92074 -0.00001 -0.00007 0.00000 -0.00007 1.92067 A9 1.90040 0.00001 0.00007 0.00001 0.00008 1.90048 A10 1.92074 -0.00001 -0.00007 0.00000 -0.00008 1.92067 A11 1.90040 0.00001 0.00007 0.00000 0.00007 1.90048 A12 1.90044 0.00001 0.00007 0.00000 0.00008 1.90052 A13 1.92072 -0.00001 -0.00007 0.00000 -0.00007 1.92065 A14 1.92072 -0.00001 -0.00007 0.00000 -0.00007 1.92065 A15 1.90041 0.00001 0.00008 0.00000 0.00007 1.90048 A16 1.92074 -0.00001 -0.00007 0.00000 -0.00007 1.92066 A17 1.90044 0.00001 0.00007 0.00000 0.00007 1.90051 A18 1.90044 0.00001 0.00007 0.00000 0.00007 1.90051 A19 1.92073 -0.00001 -0.00007 0.00000 -0.00007 1.92066 A20 1.92073 -0.00001 -0.00007 0.00000 -0.00007 1.92065 A21 1.90040 0.00001 0.00007 0.00000 0.00007 1.90048 A22 1.92074 -0.00001 -0.00007 0.00000 -0.00007 1.92066 A23 1.90044 0.00001 0.00007 0.00000 0.00007 1.90052 A24 1.90042 0.00001 0.00007 0.00001 0.00008 1.90050 A25 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A26 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A30 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 D1 1.04722 0.00000 0.00003 -0.00011 -0.00008 1.04714 D2 -3.14158 0.00000 0.00003 -0.00011 -0.00008 3.14153 D3 -1.04723 0.00000 0.00003 -0.00012 -0.00008 -1.04731 D4 -3.14157 0.00000 0.00003 -0.00011 -0.00008 3.14153 D5 -1.04718 0.00000 0.00003 -0.00011 -0.00008 -1.04726 D6 1.04717 0.00000 0.00003 -0.00011 -0.00008 1.04708 D7 -1.04719 0.00000 0.00003 -0.00011 -0.00008 -1.04727 D8 1.04720 0.00000 0.00003 -0.00011 -0.00008 1.04712 D9 3.14155 0.00000 0.00003 -0.00011 -0.00008 3.14147 D10 1.04728 0.00000 0.00005 -0.00027 -0.00022 1.04707 D11 -1.04710 0.00000 0.00005 -0.00027 -0.00022 -1.04731 D12 -3.14148 0.00000 0.00005 -0.00026 -0.00021 3.14150 D13 -3.14153 0.00000 0.00005 -0.00027 -0.00022 3.14144 D14 1.04728 0.00000 0.00005 -0.00027 -0.00021 1.04706 D15 -1.04710 0.00000 0.00005 -0.00027 -0.00021 -1.04731 D16 -1.04712 0.00000 0.00005 -0.00027 -0.00022 -1.04734 D17 -3.14150 0.00000 0.00005 -0.00027 -0.00022 3.14147 D18 1.04731 0.00000 0.00005 -0.00027 -0.00022 1.04709 D19 1.04680 0.00000 -0.00008 0.00075 0.00067 1.04747 D20 3.14121 0.00000 -0.00008 0.00075 0.00067 -3.14131 D21 -1.04757 0.00000 -0.00008 0.00075 0.00067 -1.04690 D22 3.14118 0.00000 -0.00008 0.00075 0.00067 -3.14133 D23 -1.04760 0.00000 -0.00008 0.00075 0.00067 -1.04692 D24 1.04681 0.00000 -0.00008 0.00075 0.00067 1.04749 D25 -1.04759 0.00000 -0.00008 0.00075 0.00067 -1.04692 D26 1.04682 0.00000 -0.00008 0.00075 0.00067 1.04749 D27 3.14123 0.00000 -0.00008 0.00075 0.00067 -3.14128 D28 -1.04705 0.00000 0.00005 -0.00029 -0.00023 -1.04728 D29 -3.14149 0.00000 0.00005 -0.00029 -0.00024 3.14146 D30 1.04730 0.00000 0.00005 -0.00029 -0.00023 1.04707 D31 1.04735 0.00000 0.00005 -0.00029 -0.00024 1.04711 D32 -1.04710 0.00000 0.00005 -0.00029 -0.00024 -1.04734 D33 -3.14149 0.00000 0.00006 -0.00029 -0.00024 3.14146 D34 -3.14143 0.00000 0.00005 -0.00029 -0.00023 3.14152 D35 1.04731 0.00000 0.00005 -0.00029 -0.00024 1.04708 D36 -1.04708 0.00000 0.00005 -0.00029 -0.00024 -1.04731 Item Value Threshold Converged? Maximum Force 0.000068 0.000015 NO RMS Force 0.000017 0.000010 NO Maximum Displacement 0.001202 0.000060 NO RMS Displacement 0.000278 0.000040 NO Predicted change in Energy=-5.087131D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.503136 0.924454 1.232559 2 1 0 1.593242 0.918871 1.223077 3 1 0 0.134615 1.950401 1.223079 4 1 0 0.134457 0.403129 2.116163 5 6 0 0.503127 -1.210009 -0.000228 6 1 0 0.134612 -1.714765 0.893004 7 1 0 0.134423 -1.714544 -0.893508 8 1 0 1.593236 -1.199015 -0.000343 9 6 0 -1.509399 0.213130 -0.000018 10 1 0 -1.862309 1.244583 -0.000147 11 1 0 -1.862368 -0.302682 -0.893222 12 1 0 -1.862390 -0.302466 0.893304 13 6 0 0.503165 0.924860 -1.232314 14 1 0 0.134478 1.950745 -1.222603 15 1 0 1.593271 0.919450 -1.222705 16 1 0 0.134673 0.403710 -2.116098 17 7 0 0.000031 0.213096 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090161 0.000000 3 H 1.090167 1.786518 0.000000 4 H 1.090165 1.786518 1.786519 0.000000 5 C 2.464893 2.686439 3.408881 2.686492 0.000000 6 H 2.686370 3.028628 3.679998 2.445729 1.090158 7 H 3.408874 3.680076 4.232228 3.680035 1.090159 8 H 2.686538 2.445853 3.680102 3.028943 1.090164 9 C 2.464858 3.408872 2.686421 2.686369 2.464870 10 H 2.686518 3.680108 2.445846 3.028842 3.408857 11 H 3.408874 4.232276 3.680089 3.679929 2.686307 12 H 2.686288 3.679919 3.028562 2.445536 2.686578 13 C 2.464873 2.686493 2.686357 3.408877 2.464893 14 H 2.686448 3.028879 2.445682 3.680010 3.408881 15 H 2.686400 2.445782 3.028597 3.680050 2.686533 16 H 3.408877 3.680068 3.679994 4.232261 2.686402 17 N 1.509420 2.128934 2.128911 2.128927 1.509415 6 7 8 9 10 6 H 0.000000 7 H 1.786512 0.000000 8 H 1.786518 1.786518 0.000000 9 C 2.686454 2.686336 3.408884 0.000000 10 H 3.680102 3.679873 4.232252 1.090157 0.000000 11 H 3.028616 2.445512 3.679924 1.090167 1.786509 12 H 2.445936 3.028848 3.680183 1.090167 1.786509 13 C 3.408874 2.686487 2.686420 2.464858 2.686247 14 H 4.232228 3.680033 3.680066 2.686327 2.445448 15 H 3.680081 3.028949 2.445826 3.408872 3.679863 16 H 3.680031 2.445757 3.028623 2.686463 3.028572 17 N 2.128900 2.128899 2.128934 1.509429 2.128914 11 12 13 14 15 11 H 0.000000 12 H 1.786526 0.000000 13 C 2.686558 3.408875 0.000000 14 H 3.028831 3.679877 1.090167 0.000000 15 H 3.680164 4.232276 1.090161 1.786518 0.000000 16 H 2.445933 3.680141 1.090164 1.786519 1.786518 17 N 2.128944 2.128944 1.509420 2.128910 2.128934 16 17 16 H 0.000000 17 N 2.128928 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6175036 4.6174620 4.6174233 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0906365042 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe4_OPT_nosymm.chk" B after Tr= -0.000002 0.000000 -0.000011 Rot= 1.000000 -0.000013 0.000001 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=43473329. 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) = -214.181273219 A.U. after 7 cycles NFock= 7 Conv=0.89D-10 -V/T= 2.0102 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 0.000000532 0.000000746 0.000000572 2 1 0.000000395 0.000000449 -0.000000173 3 1 -0.000000612 0.000000744 -0.000000014 4 1 0.000000341 -0.000000021 -0.000000088 5 6 0.000000561 -0.000000936 0.000000390 6 1 -0.000000898 -0.000000381 0.000000431 7 1 0.000000620 0.000000254 -0.000000192 8 1 0.000000494 0.000000100 0.000000833 9 6 -0.000001121 -0.000000222 -0.000000019 10 1 -0.000000190 0.000000216 0.000001742 11 1 -0.000000237 0.000001325 -0.000001120 12 1 -0.000000227 -0.000001698 -0.000000528 13 6 0.000000444 0.000000055 -0.000000991 14 1 0.000000634 0.000000129 0.000000295 15 1 0.000000338 -0.000000750 -0.000000501 16 1 -0.000000969 -0.000000123 -0.000000654 17 7 -0.000000107 0.000000113 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001742 RMS 0.000000645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001774 RMS 0.000000587 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.56D-08 DEPred=-5.09D-08 R= 8.96D-01 Trust test= 8.96D-01 RLast= 2.34D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00266 0.04733 Eigenvalues --- 0.04734 0.04734 0.05823 0.05823 0.05823 Eigenvalues --- 0.05823 0.05823 0.05823 0.05823 0.05823 Eigenvalues --- 0.14122 0.14384 0.14384 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.28519 Eigenvalues --- 0.28519 0.28520 0.32345 0.36798 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.15160416D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.59618 0.44400 -0.03970 -0.00048 Iteration 1 RMS(Cart)= 0.00012227 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R2 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85239 0.00000 0.00001 0.00000 0.00000 2.85240 R5 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R6 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85238 0.00000 0.00000 0.00000 0.00000 2.85238 R9 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R10 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R11 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R12 2.85241 0.00000 0.00001 0.00000 0.00001 2.85241 R13 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85239 0.00000 0.00001 0.00000 0.00000 2.85240 A1 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A2 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A3 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A4 1.92065 0.00000 0.00000 0.00000 0.00000 1.92066 A5 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A6 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A7 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A8 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A9 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A10 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A11 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A12 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A13 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A14 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A15 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A16 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A17 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A18 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A19 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A20 1.92065 0.00000 0.00000 0.00000 0.00000 1.92066 A21 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A22 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A23 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A24 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A25 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A26 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A30 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 D1 1.04714 0.00000 0.00005 0.00001 0.00006 1.04720 D2 3.14153 0.00000 0.00005 0.00001 0.00006 3.14159 D3 -1.04731 0.00000 0.00005 0.00001 0.00006 -1.04725 D4 3.14153 0.00000 0.00004 0.00001 0.00006 3.14159 D5 -1.04726 0.00000 0.00004 0.00001 0.00006 -1.04721 D6 1.04708 0.00000 0.00005 0.00001 0.00006 1.04714 D7 -1.04727 0.00000 0.00004 0.00001 0.00006 -1.04722 D8 1.04712 0.00000 0.00004 0.00001 0.00006 1.04717 D9 3.14147 0.00000 0.00005 0.00001 0.00006 3.14152 D10 1.04707 0.00000 0.00011 0.00001 0.00012 1.04719 D11 -1.04731 0.00000 0.00011 0.00001 0.00012 -1.04719 D12 3.14150 0.00000 0.00011 0.00001 0.00012 -3.14157 D13 3.14144 0.00000 0.00011 0.00001 0.00012 3.14156 D14 1.04706 0.00000 0.00011 0.00001 0.00012 1.04718 D15 -1.04731 0.00000 0.00011 0.00001 0.00012 -1.04719 D16 -1.04734 0.00000 0.00011 0.00001 0.00012 -1.04722 D17 3.14147 0.00000 0.00011 0.00001 0.00012 3.14159 D18 1.04709 0.00000 0.00011 0.00001 0.00012 1.04721 D19 1.04747 0.00000 -0.00030 0.00001 -0.00029 1.04718 D20 -3.14131 0.00000 -0.00030 0.00001 -0.00029 3.14159 D21 -1.04690 0.00000 -0.00030 0.00001 -0.00029 -1.04719 D22 -3.14133 0.00000 -0.00030 0.00001 -0.00029 3.14156 D23 -1.04692 0.00000 -0.00030 0.00001 -0.00029 -1.04721 D24 1.04749 0.00000 -0.00030 0.00001 -0.00029 1.04720 D25 -1.04692 0.00000 -0.00030 0.00001 -0.00029 -1.04721 D26 1.04749 0.00000 -0.00030 0.00001 -0.00029 1.04720 D27 -3.14128 0.00000 -0.00030 0.00001 -0.00029 -3.14157 D28 -1.04728 0.00000 0.00012 0.00001 0.00013 -1.04715 D29 3.14146 0.00000 0.00012 0.00001 0.00013 3.14159 D30 1.04707 0.00000 0.00012 0.00001 0.00013 1.04720 D31 1.04711 0.00000 0.00012 0.00001 0.00013 1.04724 D32 -1.04734 0.00000 0.00012 0.00001 0.00013 -1.04720 D33 3.14146 0.00000 0.00012 0.00001 0.00013 3.14159 D34 3.14152 0.00000 0.00012 0.00001 0.00013 -3.14153 D35 1.04708 0.00000 0.00012 0.00001 0.00013 1.04721 D36 -1.04731 0.00000 0.00012 0.00001 0.00013 -1.04718 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000516 0.000060 NO RMS Displacement 0.000122 0.000040 NO Predicted change in Energy=-2.657360D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.503137 0.924493 1.232539 2 1 0 1.593243 0.918967 1.223024 3 1 0 0.134561 1.950421 1.223058 4 1 0 0.134510 0.403158 2.116159 5 6 0 0.503134 -1.210008 -0.000187 6 1 0 0.134522 -1.714774 0.893000 7 1 0 0.134532 -1.714535 -0.893513 8 1 0 1.593243 -1.199008 -0.000180 9 6 0 -1.509402 0.213123 -0.000015 10 1 0 -1.862316 1.244575 0.000126 11 1 0 -1.862370 -0.302458 -0.893354 12 1 0 -1.862388 -0.302708 0.893173 13 6 0 0.503161 0.924827 -1.232337 14 1 0 0.134579 1.950750 -1.222589 15 1 0 1.593267 0.919304 -1.222798 16 1 0 0.134558 0.403726 -2.116105 17 7 0 0.000030 0.213096 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090162 0.000000 3 H 1.090168 1.786519 0.000000 4 H 1.090165 1.786519 1.786520 0.000000 5 C 2.464896 2.686469 3.408884 2.686468 0.000000 6 H 2.686428 3.028757 3.680026 2.445762 1.090159 7 H 3.408877 3.680068 4.232231 3.680048 1.090159 8 H 2.686482 2.445822 3.680077 3.028816 1.090165 9 C 2.464863 3.408877 2.686397 2.686401 2.464874 10 H 2.686385 3.679999 2.445670 3.028679 3.408861 11 H 3.408879 4.232281 3.680000 3.680027 2.686449 12 H 2.686429 3.680038 3.028733 2.445720 2.686444 13 C 2.464877 2.686468 2.686387 3.408881 2.464896 14 H 2.686391 3.028746 2.445647 3.679984 3.408884 15 H 2.686464 2.445822 3.028735 3.680083 2.686473 16 H 3.408881 3.680084 3.679983 4.232264 2.686465 17 N 1.509423 2.128936 2.128913 2.128929 1.509417 6 7 8 9 10 6 H 0.000000 7 H 1.786513 0.000000 8 H 1.786520 1.786520 0.000000 9 C 2.686400 2.686396 3.408888 0.000000 10 H 3.679991 3.679990 4.232256 1.090158 0.000000 11 H 3.028742 2.445727 3.680058 1.090168 1.786510 12 H 2.445727 3.028728 3.680057 1.090168 1.786510 13 C 3.408877 2.686433 2.686478 2.464863 2.686389 14 H 4.232231 3.680028 3.680076 2.686393 2.445670 15 H 3.680069 3.028770 2.445821 3.408877 3.680000 16 H 3.680048 2.445764 3.028804 2.686405 3.028691 17 N 2.128900 2.128901 2.128935 1.509432 2.128916 11 12 13 14 15 11 H 0.000000 12 H 1.786527 0.000000 13 C 2.686425 3.408879 0.000000 14 H 3.028720 3.680000 1.090168 0.000000 15 H 3.680036 4.232281 1.090162 1.786519 0.000000 16 H 2.445718 3.680027 1.090165 1.786520 1.786519 17 N 2.128947 2.128947 1.509423 2.128913 2.128936 16 17 16 H 0.000000 17 N 2.128929 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174892 4.6174493 4.6174135 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0903829546 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1111\downloads\Year 3\Labs\Computational\Inorganic\IONIC\KL1111_NMe4_OPT_nosymm.chk" B after Tr= 0.000001 0.000000 0.000005 Rot= 1.000000 0.000006 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=43473329. 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) = -214.181273221 A.U. after 6 cycles NFock= 6 Conv=0.39D-09 -V/T= 2.0102 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 0.000000046 0.000000017 0.000000053 2 1 0.000000028 0.000000024 0.000000010 3 1 -0.000000014 0.000000020 0.000000013 4 1 0.000000005 -0.000000015 0.000000022 5 6 0.000000081 -0.000000143 -0.000000006 6 1 -0.000000021 -0.000000003 0.000000015 7 1 -0.000000001 0.000000005 -0.000000030 8 1 0.000000024 0.000000015 0.000000017 9 6 -0.000000067 -0.000000045 0.000000001 10 1 -0.000000040 0.000000016 -0.000000016 11 1 -0.000000031 -0.000000017 0.000000000 12 1 -0.000000031 0.000000010 0.000000018 13 6 0.000000042 0.000000020 -0.000000045 14 1 0.000000000 0.000000027 -0.000000002 15 1 0.000000027 0.000000004 -0.000000023 16 1 -0.000000009 -0.000000002 -0.000000021 17 7 -0.000000039 0.000000066 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000143 RMS 0.000000035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000035 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.09D-09 DEPred=-2.66D-09 R= 7.86D-01 Trust test= 7.86D-01 RLast= 1.04D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00387 0.04733 Eigenvalues --- 0.04734 0.04734 0.05823 0.05823 0.05823 Eigenvalues --- 0.05823 0.05823 0.05823 0.05823 0.05824 Eigenvalues --- 0.14384 0.14384 0.14438 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.28519 Eigenvalues --- 0.28519 0.28520 0.32393 0.36757 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37246 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.30677562D-13. DidBck=F Rises=F RFO-DIIS coefs: 1.19252 -0.11415 -0.08634 0.00789 0.00008 Iteration 1 RMS(Cart)= 0.00000325 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 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R2 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 R5 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R6 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85238 0.00000 0.00000 0.00000 0.00000 2.85238 R9 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R10 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R11 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R12 2.85241 0.00000 0.00000 0.00000 0.00000 2.85241 R13 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 A1 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A2 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A3 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A4 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A5 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A6 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A7 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A8 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A9 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A10 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A11 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A12 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A13 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A14 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A15 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A16 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A17 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A18 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A19 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A20 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A21 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A22 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A23 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A24 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A25 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A26 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A30 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 1.04714 0.00000 0.00000 0.00000 0.00000 1.04715 D7 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04721 D8 1.04717 0.00000 0.00000 0.00000 0.00000 1.04718 D9 3.14152 0.00000 0.00000 0.00000 0.00000 3.14153 D10 1.04719 0.00000 0.00000 0.00000 0.00001 1.04719 D11 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D12 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D13 3.14156 0.00000 0.00000 0.00000 0.00001 3.14157 D14 1.04718 0.00000 0.00000 0.00000 0.00000 1.04719 D15 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D16 -1.04722 0.00000 0.00000 0.00000 0.00001 -1.04721 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D19 1.04718 0.00000 0.00000 0.00000 0.00001 1.04718 D20 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D21 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04718 D22 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 D23 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04721 0.00000 0.00000 0.00000 0.00001 -1.04720 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04721 D27 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D28 -1.04715 0.00000 0.00000 0.00000 0.00000 -1.04715 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D31 1.04724 0.00000 0.00000 0.00000 0.00000 1.04725 D32 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D33 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D34 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D35 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D36 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000009 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-6.999854D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5094 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5094 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5094 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5094 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0457 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0458 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8915 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0454 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8893 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8907 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0459 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0461 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8893 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0461 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8893 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8917 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0451 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0451 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8896 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0459 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8913 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8914 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0457 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0454 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8893 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0458 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8915 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8907 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4728 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4698 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4712 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4708 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4728 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4698 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 59.9999 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 179.9996 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.003 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -180.0002 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -60.0005 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 59.9969 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -60.001 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 59.9986 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 179.996 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9993 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -59.9997 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -179.9988 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9982 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 59.9992 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -59.9998 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0012 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) -180.0003 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.0007 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9989 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) -180.0003 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -59.9994 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 179.9982 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.001 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9999 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0005 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 60.0004 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -179.9987 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -59.9973 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 179.9997 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 60.0001 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 60.0026 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -60.0004 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -180.0 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -179.9965 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 60.0006 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -59.9991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.503137 0.924493 1.232539 2 1 0 1.593243 0.918967 1.223024 3 1 0 0.134561 1.950421 1.223058 4 1 0 0.134510 0.403158 2.116159 5 6 0 0.503134 -1.210008 -0.000187 6 1 0 0.134522 -1.714774 0.893000 7 1 0 0.134532 -1.714535 -0.893513 8 1 0 1.593243 -1.199008 -0.000180 9 6 0 -1.509402 0.213123 -0.000015 10 1 0 -1.862316 1.244575 0.000126 11 1 0 -1.862370 -0.302458 -0.893354 12 1 0 -1.862388 -0.302708 0.893173 13 6 0 0.503161 0.924827 -1.232337 14 1 0 0.134579 1.950750 -1.222589 15 1 0 1.593267 0.919304 -1.222798 16 1 0 0.134558 0.403726 -2.116105 17 7 0 0.000030 0.213096 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090162 0.000000 3 H 1.090168 1.786519 0.000000 4 H 1.090165 1.786519 1.786520 0.000000 5 C 2.464896 2.686469 3.408884 2.686468 0.000000 6 H 2.686428 3.028757 3.680026 2.445762 1.090159 7 H 3.408877 3.680068 4.232231 3.680048 1.090159 8 H 2.686482 2.445822 3.680077 3.028816 1.090165 9 C 2.464863 3.408877 2.686397 2.686401 2.464874 10 H 2.686385 3.679999 2.445670 3.028679 3.408861 11 H 3.408879 4.232281 3.680000 3.680027 2.686449 12 H 2.686429 3.680038 3.028733 2.445720 2.686444 13 C 2.464877 2.686468 2.686387 3.408881 2.464896 14 H 2.686391 3.028746 2.445647 3.679984 3.408884 15 H 2.686464 2.445822 3.028735 3.680083 2.686473 16 H 3.408881 3.680084 3.679983 4.232264 2.686465 17 N 1.509423 2.128936 2.128913 2.128929 1.509417 6 7 8 9 10 6 H 0.000000 7 H 1.786513 0.000000 8 H 1.786520 1.786520 0.000000 9 C 2.686400 2.686396 3.408888 0.000000 10 H 3.679991 3.679990 4.232256 1.090158 0.000000 11 H 3.028742 2.445727 3.680058 1.090168 1.786510 12 H 2.445727 3.028728 3.680057 1.090168 1.786510 13 C 3.408877 2.686433 2.686478 2.464863 2.686389 14 H 4.232231 3.680028 3.680076 2.686393 2.445670 15 H 3.680069 3.028770 2.445821 3.408877 3.680000 16 H 3.680048 2.445764 3.028804 2.686405 3.028691 17 N 2.128900 2.128901 2.128935 1.509432 2.128916 11 12 13 14 15 11 H 0.000000 12 H 1.786527 0.000000 13 C 2.686425 3.408879 0.000000 14 H 3.028720 3.680000 1.090168 0.000000 15 H 3.680036 4.232281 1.090162 1.786519 0.000000 16 H 2.445718 3.680027 1.090165 1.786520 1.786519 17 N 2.128947 2.128947 1.509423 2.128913 2.128936 16 17 16 H 0.000000 17 N 2.128929 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174892 4.6174493 4.6174135 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19645 -0.92556 -0.92556 -0.92555 -0.80746 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06862 -0.06663 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37132 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54824 0.54825 0.54825 0.62479 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67851 0.67852 0.67852 0.67968 Alpha virt. eigenvalues -- 0.73003 0.73119 0.73119 0.73119 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27494 1.27495 1.27497 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58820 1.61879 1.61880 Alpha virt. eigenvalues -- 1.61881 1.63902 1.63902 1.69275 1.69276 Alpha virt. eigenvalues -- 1.69278 1.82226 1.82226 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86857 1.86858 1.86859 1.90598 1.91320 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92364 1.92365 2.10497 Alpha virt. eigenvalues -- 2.10498 2.10499 2.21820 2.21821 2.21821 Alpha virt. eigenvalues -- 2.40721 2.40721 2.44140 2.44141 2.44142 Alpha virt. eigenvalues -- 2.47240 2.47842 2.47842 2.47842 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66409 2.71267 2.71267 2.75276 Alpha virt. eigenvalues -- 2.75277 2.75277 2.95984 3.03761 3.03761 Alpha virt. eigenvalues -- 3.03761 3.20524 3.20525 3.20525 3.23326 Alpha virt. eigenvalues -- 3.23327 3.23328 3.32453 3.32453 3.96324 Alpha virt. eigenvalues -- 4.31130 4.33175 4.33175 4.33176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928704 0.390122 0.390122 0.390122 -0.045923 -0.002990 2 H 0.390122 0.499893 -0.023036 -0.023036 -0.002989 -0.000389 3 H 0.390122 -0.023036 0.499901 -0.023037 0.003862 0.000010 4 H 0.390122 -0.023036 -0.023037 0.499896 -0.002990 0.003156 5 C -0.045923 -0.002989 0.003862 -0.002990 4.928681 0.390123 6 H -0.002990 -0.000389 0.000010 0.003156 0.390123 0.499901 7 H 0.003862 0.000010 -0.000192 0.000010 0.390123 -0.023037 8 H -0.002990 0.003155 0.000010 -0.000389 0.390122 -0.023037 9 C -0.045927 0.003862 -0.002990 -0.002990 -0.045925 -0.002990 10 H -0.002990 0.000010 0.003156 -0.000389 0.003862 0.000010 11 H 0.003862 -0.000192 0.000010 0.000010 -0.002990 -0.000389 12 H -0.002990 0.000010 -0.000389 0.003156 -0.002990 0.003156 13 C -0.045925 -0.002989 -0.002990 0.003862 -0.045923 0.003862 14 H -0.002990 -0.000389 0.003156 0.000010 0.003862 -0.000192 15 H -0.002989 0.003155 -0.000389 0.000010 -0.002989 0.000010 16 H 0.003862 0.000010 0.000010 -0.000192 -0.002990 0.000010 17 N 0.240685 -0.028838 -0.028840 -0.028838 0.240683 -0.028839 7 8 9 10 11 12 1 C 0.003862 -0.002990 -0.045927 -0.002990 0.003862 -0.002990 2 H 0.000010 0.003155 0.003862 0.000010 -0.000192 0.000010 3 H -0.000192 0.000010 -0.002990 0.003156 0.000010 -0.000389 4 H 0.000010 -0.000389 -0.002990 -0.000389 0.000010 0.003156 5 C 0.390123 0.390122 -0.045925 0.003862 -0.002990 -0.002990 6 H -0.023037 -0.023037 -0.002990 0.000010 -0.000389 0.003156 7 H 0.499901 -0.023037 -0.002990 0.000010 0.003156 -0.000389 8 H -0.023037 0.499896 0.003862 -0.000192 0.000010 0.000010 9 C -0.002990 0.003862 4.928719 0.390123 0.390121 0.390121 10 H 0.000010 -0.000192 0.390123 0.499897 -0.023036 -0.023036 11 H 0.003156 0.000010 0.390121 -0.023036 0.499894 -0.023036 12 H -0.000389 0.000010 0.390121 -0.023036 -0.023036 0.499894 13 C -0.002990 -0.002990 -0.045927 -0.002990 -0.002990 0.003862 14 H 0.000010 0.000010 -0.002990 0.003156 -0.000389 0.000010 15 H -0.000389 0.003155 0.003862 0.000010 0.000010 -0.000192 16 H 0.003156 -0.000389 -0.002990 -0.000389 0.003156 0.000010 17 N -0.028839 -0.028838 0.240689 -0.028839 -0.028838 -0.028838 13 14 15 16 17 1 C -0.045925 -0.002990 -0.002989 0.003862 0.240685 2 H -0.002989 -0.000389 0.003155 0.000010 -0.028838 3 H -0.002990 0.003156 -0.000389 0.000010 -0.028840 4 H 0.003862 0.000010 0.000010 -0.000192 -0.028838 5 C -0.045923 0.003862 -0.002989 -0.002990 0.240683 6 H 0.003862 -0.000192 0.000010 0.000010 -0.028839 7 H -0.002990 0.000010 -0.000389 0.003156 -0.028839 8 H -0.002990 0.000010 0.003155 -0.000389 -0.028838 9 C -0.045927 -0.002990 0.003862 -0.002990 0.240689 10 H -0.002990 0.003156 0.000010 -0.000389 -0.028839 11 H -0.002990 -0.000389 0.000010 0.003156 -0.028838 12 H 0.003862 0.000010 -0.000192 0.000010 -0.028838 13 C 4.928704 0.390122 0.390122 0.390122 0.240685 14 H 0.390122 0.499901 -0.023036 -0.023037 -0.028840 15 H 0.390122 -0.023036 0.499893 -0.023036 -0.028838 16 H 0.390122 -0.023037 -0.023036 0.499896 -0.028838 17 N 0.240685 -0.028840 -0.028838 -0.028838 6.780347 Mulliken charges: 1 1 C -0.195627 2 H 0.181630 3 H 0.181625 4 H 0.181628 5 C -0.195610 6 H 0.181623 7 H 0.181623 8 H 0.181628 9 C -0.195638 10 H 0.181627 11 H 0.181631 12 H 0.181631 13 C -0.195627 14 H 0.181625 15 H 0.181630 16 H 0.181628 17 N -0.397027 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349256 5 C 0.349265 9 C 0.349250 13 C 0.349256 17 N -0.397027 Electronic spatial extent (au): = 453.9314 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.0236 Z= 0.0000 Tot= 1.0236 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8377 YY= -25.6196 ZZ= -25.8377 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0727 YY= 0.1454 ZZ= -0.0727 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1388 YYY= -17.2772 ZZZ= 0.0003 XYY= 0.5691 XXY= -5.5064 XXZ= 0.0000 XZZ= 0.5689 YZZ= -4.7013 YYZ= -0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.3264 YYYY= -179.2396 ZZZZ= -171.5192 XXXY= -0.2425 XXXZ= 0.0001 YYYX= -4.1481 YYYZ= -0.0002 ZZZX= 0.0017 ZZZY= 0.0002 XXYY= -61.5370 XXZZ= -60.3624 YYZZ= -58.0047 XXYZ= -0.0001 YYXZ= -0.0019 ZZXY= 4.6335 N-N= 2.130903829546D+02 E-N=-9.116414353769D+02 KE= 2.120121129163D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)|KL11 11|15-Dec-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integ ral=grid=ultrafine scf=conver=9 nosymm||NMe4+ OPT||1,1|C,0.5031368038, 0.9244934289,1.2325394408|H,1.5932429898,0.9189665541,1.2230242596|H,0 .1345610623,1.9504210063,1.2230580346|H,0.134509815,0.4031577929,2.116 1591112|C,0.5031341921,-1.2100082415,-0.0001873937|H,0.1345218111,-1.7 147736205,0.8929999982|H,0.1345317451,-1.714535462,-0.8935134474|H,1.5 932433733,-1.1990078648,-0.0001798268|C,-1.5094016217,0.213122637,-0.0 000150887|H,-1.8623163057,1.2445752944,0.0001258283|H,-1.8623704269,-0 .302457856,-0.8933543546|H,-1.8623883994,-0.3027081346,0.8931725795|C, 0.5031612277,0.9248269178,-1.2323370382|H,0.1345785749,1.9507495271,-1 .222589438|H,1.5932672331,0.9193044085,-1.2227976296|H,0.1345583788,0. 4037255857,-2.1161049654|N,0.0000302566,0.2130957367,-0.0000000397||Ve rsion=EM64W-G09RevD.01|HF=-214.1812732|RMSD=3.853e-010|RMSF=3.478e-008 |Dipole=-0.0000106,0.0000085,0.|Quadrupole=-0.0540339,0.1080709,-0.054 0371,0.0000105,0.0000003,0.|PG=C01 [X(C4H12N1)]||@ SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 0 days 0 hours 3 minutes 46.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 15 14:30:14 2014.