Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73281/Gau-4713.inp -scrdir=/home/scan-user-1/run/73281/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 4714. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 26-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3921256.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(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=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-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; --------------------- Ammonium Optimisation --------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.14025 1.34687 1.2574 H 0.92975 1.34684 1.25741 H -0.49689 2.35569 1.2574 H -0.49694 0.84248 2.13106 C -0.14028 -0.83102 0. H -0.49695 -1.33541 0.87365 H -0.49695 -1.33542 -0.87365 H 0.92972 -0.83103 0. C -2.19359 0.62093 0. H -2.55025 1.62974 0. H -2.55027 0.11654 -0.87365 H -2.55027 0.11653 0.87365 C -0.14025 1.34687 -1.2574 H 0.92975 1.34703 -1.25731 H -0.49677 0.84236 -2.13106 H -0.49707 2.35562 -1.2575 N -0.65359 0.62092 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) 59.9989 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 179.9989 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0011 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 179.9989 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.0011 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 59.9989 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -60.0011 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 59.9989 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.9989 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9998 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.0001 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 179.9999 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9999 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 59.9999 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0001 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0001 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 179.9999 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 59.9999 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9999 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9999 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0001 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.9999 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0001 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9999 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0001 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.9999 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9999 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 59.9889 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.0111 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 179.9889 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 179.9889 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 59.9889 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0111 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.0111 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 179.9889 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.9889 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 -0.140253 1.346871 1.257405 2 1 0 0.929747 1.346841 1.257414 3 1 0 -0.496891 2.355687 1.257395 4 1 0 -0.496941 0.842484 2.131056 5 6 0 -0.140279 -0.831017 0.000000 6 1 0 -0.496950 -1.335415 0.873653 7 1 0 -0.496954 -1.335416 -0.873650 8 1 0 0.929721 -0.831030 -0.000002 9 6 0 -2.193595 0.620934 0.000000 10 1 0 -2.550249 1.629744 0.000002 11 1 0 -2.550267 0.116537 -0.873652 12 1 0 -2.550268 0.116534 0.873650 13 6 0 -0.140253 1.346871 -1.257405 14 1 0 0.929747 1.347027 -1.257307 15 1 0 -0.496766 0.842360 -2.131056 16 1 0 -0.497066 2.355625 -1.257503 17 7 0 -0.653595 0.620915 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 2.732968 3.444314 2.732986 0.000000 6 H 2.732976 3.062227 3.710996 2.514817 1.070000 7 H 3.444314 3.710986 4.262112 3.710998 1.070000 8 H 2.732979 2.514800 3.710989 3.062258 1.070000 9 C 2.514809 3.444314 2.732986 2.732969 2.514810 10 H 2.732977 3.710996 2.514818 3.062229 3.444314 11 H 3.444314 4.262112 3.710998 3.710987 2.732978 12 H 2.732978 3.710989 3.062257 2.514801 2.732977 13 C 2.514810 2.732987 2.732969 3.444315 2.514809 14 H 2.732888 2.514721 3.062094 3.710931 2.733067 15 H 3.444314 3.710953 3.711032 4.262112 2.732887 16 H 2.733068 3.062393 2.514899 3.711055 3.444314 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 2.732979 2.732976 3.444314 0.000000 10 H 3.710993 3.710992 4.262112 1.070000 0.000000 11 H 3.062246 2.514809 3.710993 1.070000 1.747303 12 H 2.514810 3.062240 3.710993 1.070000 1.747303 13 C 3.444314 2.732978 2.732976 2.514809 2.732978 14 H 3.711058 3.062380 2.514906 3.444314 3.710947 15 H 3.710926 2.514712 3.062105 2.733067 3.062380 16 H 4.262112 3.710947 3.711038 2.732888 2.514713 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 2.732976 3.444314 0.000000 14 H 3.711038 4.262112 1.070000 0.000000 15 H 2.514906 3.711058 1.070000 1.747303 0.000000 16 H 3.062106 3.710927 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): 4.4684125 4.4684121 4.4684107 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 210.8242930080 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43613902. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.175550438 A.U. after 12 cycles Convg = 0.2122D-08 -V/T = 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64892 -10.40919 -10.40918 -10.40918 -10.40916 Alpha occ. eigenvalues -- -1.17609 -0.92246 -0.92245 -0.92245 -0.81420 Alpha occ. eigenvalues -- -0.69461 -0.69461 -0.69461 -0.62284 -0.62284 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 -0.02727 -0.00422 -0.00422 Alpha virt. eigenvalues -- -0.00225 -0.00224 -0.00224 0.04390 0.04390 Alpha virt. eigenvalues -- 0.04390 0.28362 0.28362 0.28362 0.29124 Alpha virt. eigenvalues -- 0.29125 0.35879 0.45574 0.45574 0.45574 Alpha virt. eigenvalues -- 0.55073 0.55073 0.55073 0.63064 0.63065 Alpha virt. eigenvalues -- 0.63065 0.67941 0.67941 0.67941 0.68891 Alpha virt. eigenvalues -- 0.73889 0.74434 0.74435 0.74435 0.75233 Alpha virt. eigenvalues -- 0.75233 0.79521 0.79521 0.79521 1.04327 Alpha virt. eigenvalues -- 1.04327 1.25414 1.25416 1.25416 1.28720 Alpha virt. eigenvalues -- 1.28720 1.28720 1.56844 1.58955 1.58956 Alpha virt. eigenvalues -- 1.58956 1.63148 1.63148 1.66322 1.66324 Alpha virt. eigenvalues -- 1.66324 1.84098 1.84098 1.84098 1.84821 Alpha virt. eigenvalues -- 1.89539 1.89540 1.89540 1.89768 1.94452 Alpha virt. eigenvalues -- 1.94452 1.95061 1.95061 1.95062 2.12428 Alpha virt. eigenvalues -- 2.12429 2.12429 2.22158 2.22158 2.22158 Alpha virt. eigenvalues -- 2.40681 2.40682 2.44533 2.44533 2.44533 Alpha virt. eigenvalues -- 2.50330 2.51642 2.51642 2.51642 2.70666 Alpha virt. eigenvalues -- 2.70667 2.70667 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 3.92049 Alpha virt. eigenvalues -- 4.28930 4.32959 4.32960 4.32960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904601 0.392625 0.392625 0.392624 -0.041122 -0.002405 2 H 0.392625 0.496431 -0.024313 -0.024316 -0.002404 -0.000331 3 H 0.392625 -0.024313 0.496434 -0.024314 0.003393 0.000004 4 H 0.392624 -0.024316 -0.024314 0.496441 -0.002403 0.002703 5 C -0.041122 -0.002404 0.003393 -0.002403 4.904700 0.392622 6 H -0.002405 -0.000331 0.000004 0.002703 0.392622 0.496399 7 H 0.003393 0.000004 -0.000165 0.000004 0.392622 -0.024309 8 H -0.002403 0.002703 0.000004 -0.000331 0.392625 -0.024312 9 C -0.041130 0.003393 -0.002404 -0.002404 -0.041114 -0.002404 10 H -0.002403 0.000004 0.002704 -0.000330 0.003392 0.000004 11 H 0.003392 -0.000165 0.000004 0.000004 -0.002403 -0.000330 12 H -0.002403 0.000004 -0.000330 0.002703 -0.002403 0.002702 13 C -0.041133 -0.002405 -0.002402 0.003393 -0.041122 0.003393 14 H -0.002404 0.002703 -0.000330 0.000004 -0.002404 0.000004 15 H 0.003393 0.000004 0.000004 -0.000165 -0.002403 0.000004 16 H -0.002402 -0.000330 0.002703 0.000004 0.003393 -0.000165 17 N 0.240186 -0.026907 -0.026904 -0.026906 0.240203 -0.026909 7 8 9 10 11 12 1 C 0.003393 -0.002403 -0.041130 -0.002403 0.003392 -0.002403 2 H 0.000004 0.002703 0.003393 0.000004 -0.000165 0.000004 3 H -0.000165 0.000004 -0.002404 0.002704 0.000004 -0.000330 4 H 0.000004 -0.000331 -0.002404 -0.000330 0.000004 0.002703 5 C 0.392622 0.392625 -0.041114 0.003392 -0.002403 -0.002403 6 H -0.024309 -0.024312 -0.002404 0.000004 -0.000330 0.002702 7 H 0.496399 -0.024312 -0.002404 0.000004 0.002702 -0.000331 8 H -0.024312 0.496410 0.003392 -0.000165 0.000004 0.000004 9 C -0.002404 0.003392 4.904612 0.392621 0.392628 0.392628 10 H 0.000004 -0.000165 0.392621 0.496447 -0.024315 -0.024315 11 H 0.002702 0.000004 0.392628 -0.024315 0.496428 -0.024313 12 H -0.000331 0.000004 0.392628 -0.024315 -0.024313 0.496428 13 C -0.002406 -0.002402 -0.041130 -0.002404 -0.002402 0.003392 14 H -0.000330 0.002702 0.003393 0.000004 0.000004 -0.000165 15 H 0.002704 -0.000331 -0.002404 -0.000330 0.002703 0.000004 16 H 0.000004 0.000004 -0.002405 0.002704 -0.000330 0.000004 17 N -0.026909 -0.026906 0.240156 -0.026908 -0.026909 -0.026909 13 14 15 16 17 1 C -0.041133 -0.002404 0.003393 -0.002402 0.240186 2 H -0.002405 0.002703 0.000004 -0.000330 -0.026907 3 H -0.002402 -0.000330 0.000004 0.002703 -0.026904 4 H 0.003393 0.000004 -0.000165 0.000004 -0.026906 5 C -0.041122 -0.002404 -0.002403 0.003393 0.240203 6 H 0.003393 0.000004 0.000004 -0.000165 -0.026909 7 H -0.002406 -0.000330 0.002704 0.000004 -0.026909 8 H -0.002402 0.002702 -0.000331 0.000004 -0.026906 9 C -0.041130 0.003393 -0.002404 -0.002405 0.240156 10 H -0.002404 0.000004 -0.000330 0.002704 -0.026908 11 H -0.002402 0.000004 0.002703 -0.000330 -0.026909 12 H 0.003392 -0.000165 0.000004 0.000004 -0.026909 13 C 4.904601 0.392625 0.392624 0.392625 0.240186 14 H 0.392625 0.496431 -0.024316 -0.024313 -0.026907 15 H 0.392624 -0.024316 0.496441 -0.024314 -0.026906 16 H 0.392625 -0.024313 -0.024314 0.496434 -0.026904 17 N 0.240186 -0.026907 -0.026906 -0.026904 6.781517 Mulliken atomic charges: 1 1 C -0.195034 2 H 0.183300 3 H 0.183291 4 H 0.183290 5 C -0.195171 6 H 0.183331 7 H 0.183331 8 H 0.183313 9 C -0.195022 10 H 0.183287 11 H 0.183301 12 H 0.183300 13 C -0.195034 14 H 0.183301 15 H 0.183290 16 H 0.183290 17 N -0.419364 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354847 5 C 0.354803 9 C 0.354865 13 C 0.354847 17 N -0.419364 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 579.6262 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1393 Y= 2.9824 Z= 0.0000 Tot= 4.3301 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.3712 YY= -23.5711 ZZ= -25.4230 XY= -1.9492 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7505 YY= 0.5507 ZZ= -1.3012 XY= -1.9492 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 46.2920 YYY= -47.7744 ZZZ= 0.0000 XYY= 16.5142 XXY= -14.5113 XXZ= 0.0002 XZZ= 17.7245 YZZ= -14.2185 YYZ= -0.0002 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -228.4422 YYYY= -235.2779 ZZZZ= -173.2899 XXXY= 28.7437 XXXZ= 0.0000 YYYX= 28.5667 YYYZ= -0.0005 ZZZX= -0.0006 ZZZY= 0.0005 XXYY= -82.4211 XXZZ= -73.4116 YYZZ= -65.6180 XXYZ= -0.0003 YYXZ= 0.0004 ZZXY= 14.7037 N-N= 2.108242930080D+02 E-N=-9.072956608908D+02 KE= 2.121356267583D+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 -0.007595630 -0.010780747 -0.018616005 2 1 0.014431453 -0.001582222 -0.002785559 3 1 -0.006350910 0.013088121 -0.002797102 4 1 -0.006339776 -0.008956826 0.009910616 5 6 -0.007586982 0.021496032 0.000000247 6 1 -0.006343091 -0.004154626 0.012722201 7 1 -0.006343348 -0.004154672 -0.012721939 8 1 0.014440416 0.003231668 -0.000000147 9 6 0.022709867 0.000027368 -0.000000244 10 1 -0.001707513 0.014699595 0.000000096 11 1 -0.001725777 -0.007367938 -0.012725834 12 1 -0.001725659 -0.007368217 0.012725609 13 6 -0.007595193 -0.010781018 0.018616039 14 1 0.014431491 -0.001580207 0.002786700 15 1 -0.006337683 -0.008958187 -0.009910670 16 1 -0.006352934 0.013087294 0.002795959 17 7 -0.000008731 0.000054583 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.022709867 RMS 0.009604594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017550919 RMS 0.006969892 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=-1.21193691D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03881316 RMS(Int)= 0.00033661 Iteration 2 RMS(Cart)= 0.00044950 RMS(Int)= 0.00010749 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00010749 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 2.05955 R2 2.02201 0.01445 0.00000 0.03760 0.03760 2.05961 R3 2.02201 0.01443 0.00000 0.03753 0.03753 2.05954 R4 2.91018 -0.01750 0.00000 -0.05886 -0.05886 2.85132 R5 2.02201 0.01446 0.00000 0.03762 0.03762 2.05963 R6 2.02201 0.01446 0.00000 0.03762 0.03762 2.05963 R7 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R8 2.91018 -0.01742 0.00000 -0.05860 -0.05860 2.85157 R9 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R10 2.02201 0.01444 0.00000 0.03756 0.03756 2.05956 R11 2.02201 0.01444 0.00000 0.03756 0.03756 2.05956 R12 2.91018 -0.01755 0.00000 -0.05903 -0.05903 2.85115 R13 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R14 2.02201 0.01443 0.00000 0.03753 0.03753 2.05954 R15 2.02201 0.01445 0.00000 0.03760 0.03760 2.05961 R16 2.91018 -0.01750 0.00000 -0.05886 -0.05886 2.85132 A1 1.91063 0.00325 0.00000 0.01888 0.01868 1.92932 A2 1.91063 0.00326 0.00000 0.01903 0.01883 1.92947 A3 1.91063 -0.00322 0.00000 -0.01870 -0.01889 1.89174 A4 1.91063 0.00327 0.00000 0.01892 0.01872 1.92935 A5 1.91063 -0.00328 0.00000 -0.01907 -0.01927 1.89137 A6 1.91063 -0.00328 0.00000 -0.01906 -0.01926 1.89138 A7 1.91063 0.00323 0.00000 0.01868 0.01848 1.92911 A8 1.91063 0.00326 0.00000 0.01895 0.01875 1.92939 A9 1.91063 -0.00323 0.00000 -0.01881 -0.01900 1.89163 A10 1.91063 0.00326 0.00000 0.01895 0.01875 1.92939 A11 1.91063 -0.00323 0.00000 -0.01881 -0.01900 1.89163 A12 1.91063 -0.00327 0.00000 -0.01896 -0.01915 1.89148 A13 1.91063 0.00332 0.00000 0.01932 0.01911 1.92975 A14 1.91063 0.00332 0.00000 0.01932 0.01911 1.92975 A15 1.91063 -0.00334 0.00000 -0.01938 -0.01958 1.89105 A16 1.91063 0.00330 0.00000 0.01915 0.01894 1.92958 A17 1.91063 -0.00330 0.00000 -0.01921 -0.01941 1.89123 A18 1.91063 -0.00330 0.00000 -0.01921 -0.01941 1.89123 A19 1.91063 0.00326 0.00000 0.01903 0.01883 1.92947 A20 1.91063 0.00325 0.00000 0.01888 0.01868 1.92932 A21 1.91063 -0.00322 0.00000 -0.01870 -0.01889 1.89174 A22 1.91063 0.00327 0.00000 0.01892 0.01872 1.92935 A23 1.91063 -0.00328 0.00000 -0.01906 -0.01925 1.89138 A24 1.91063 -0.00328 0.00000 -0.01907 -0.01927 1.89136 A25 1.91063 0.00001 0.00000 0.00020 0.00020 1.91084 A26 1.91063 -0.00001 0.00000 -0.00020 -0.00020 1.91043 A27 1.91063 0.00000 0.00000 0.00008 0.00008 1.91071 A28 1.91063 0.00000 0.00000 -0.00008 -0.00008 1.91055 A29 1.91063 0.00001 0.00000 0.00020 0.00020 1.91084 A30 1.91063 -0.00001 0.00000 -0.00020 -0.00020 1.91043 D1 1.04718 0.00002 0.00000 0.00053 0.00053 1.04771 D2 3.14157 0.00001 0.00000 0.00044 0.00044 -3.14118 D3 -1.04722 -0.00001 0.00000 0.00011 0.00011 -1.04711 D4 3.14157 0.00002 0.00000 0.00053 0.00053 -3.14108 D5 -1.04722 0.00001 0.00000 0.00043 0.00043 -1.04679 D6 1.04718 -0.00001 0.00000 0.00010 0.00010 1.04728 D7 -1.04722 0.00001 0.00000 0.00035 0.00035 -1.04686 D8 1.04718 0.00000 0.00000 0.00025 0.00026 1.04743 D9 3.14157 -0.00002 0.00000 -0.00007 -0.00007 3.14150 D10 1.04719 0.00000 0.00000 -0.00010 -0.00010 1.04710 D11 -1.04720 0.00001 0.00000 0.00008 0.00008 -1.04712 D12 3.14159 0.00002 0.00000 0.00025 0.00025 -3.14135 D13 3.14159 -0.00002 0.00000 -0.00026 -0.00026 3.14133 D14 1.04720 -0.00001 0.00000 -0.00009 -0.00009 1.04711 D15 -1.04720 0.00000 0.00000 0.00009 0.00009 -1.04711 D16 -1.04720 -0.00001 0.00000 -0.00018 -0.00018 -1.04738 D17 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D18 1.04720 0.00001 0.00000 0.00017 0.00017 1.04736 D19 1.04720 0.00000 0.00000 -0.00008 -0.00008 1.04711 D20 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D21 -1.04720 0.00000 0.00000 0.00007 0.00007 -1.04713 D22 3.14159 0.00000 0.00000 -0.00005 -0.00005 3.14154 D23 -1.04720 0.00000 0.00000 0.00003 0.00003 -1.04717 D24 1.04720 0.00001 0.00000 0.00011 0.00011 1.04730 D25 -1.04720 -0.00001 0.00000 -0.00012 -0.00012 -1.04732 D26 1.04720 0.00000 0.00000 -0.00004 -0.00004 1.04716 D27 3.14159 0.00000 0.00000 0.00004 0.00004 -3.14156 D28 1.04700 0.00001 0.00000 -0.00008 -0.00008 1.04693 D29 -1.04739 -0.00002 0.00000 -0.00050 -0.00050 -1.04789 D30 3.14140 -0.00001 0.00000 -0.00041 -0.00041 3.14099 D31 3.14140 0.00002 0.00000 0.00010 0.00010 3.14150 D32 1.04700 -0.00001 0.00000 -0.00032 -0.00032 1.04668 D33 -1.04739 0.00000 0.00000 -0.00022 -0.00023 -1.04762 D34 -1.04739 0.00001 0.00000 -0.00007 -0.00007 -1.04746 D35 3.14140 -0.00002 0.00000 -0.00050 -0.00050 3.14090 D36 1.04700 -0.00001 0.00000 -0.00040 -0.00040 1.04660 Item Value Threshold Converged? Maximum Force 0.017551 0.000450 NO RMS Force 0.006970 0.000300 NO Maximum Displacement 0.094031 0.001800 NO RMS Displacement 0.039182 0.001200 NO Predicted change in Energy=-6.298663D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150711 1.332239 1.232009 2 1 0 0.938966 1.322287 1.214158 3 1 0 -0.524160 2.355999 1.213890 4 1 0 -0.523793 0.804516 2.109571 5 6 0 -0.150761 -0.801917 0.000002 6 1 0 -0.523927 -1.298297 0.895689 7 1 0 -0.523938 -1.298304 -0.895675 8 1 0 0.938916 -0.781271 -0.000004 9 6 0 -2.162223 0.621069 -0.000002 10 1 0 -2.505191 1.655565 0.000004 11 1 0 -2.505571 0.103888 -0.895804 12 1 0 -2.505573 0.103877 0.895792 13 6 0 -0.150708 1.332236 -1.232010 14 1 0 0.938969 1.322448 -1.214061 15 1 0 -0.523633 0.804403 -2.109571 16 1 0 -0.524310 2.355942 -1.213987 17 7 0 -0.653462 0.620875 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089869 0.000000 3 H 1.089897 1.791450 0.000000 4 H 1.089860 1.791512 1.791464 0.000000 5 C 2.464236 2.678417 3.403730 2.677696 0.000000 6 H 2.678082 3.018102 3.668124 2.428031 1.089909 7 H 3.403835 3.668648 4.219502 3.667882 1.089909 8 H 2.678072 2.428816 3.668323 3.017374 1.089872 9 C 2.463695 3.403419 2.677082 2.677387 2.463913 10 H 2.676930 3.667078 2.426646 3.016703 3.403316 11 H 3.403204 4.219155 3.667261 3.667506 2.677327 12 H 2.677179 3.667524 3.016495 2.427263 2.677320 13 C 2.464019 2.677913 2.677682 3.403504 2.464236 14 H 2.677827 2.428218 3.017270 3.668031 2.678504 15 H 3.403505 3.668048 3.667812 4.219142 2.677611 16 H 2.677768 3.017533 2.427877 3.667828 3.403730 17 N 1.508855 2.121788 2.121533 2.121515 1.508988 6 7 8 9 10 6 H 0.000000 7 H 1.791364 0.000000 8 H 1.791506 1.791506 0.000000 9 C 2.677731 2.677723 3.403472 0.000000 10 H 3.667828 3.667826 4.219010 1.089867 0.000000 11 H 3.017032 2.427553 3.667486 1.089873 1.791696 12 H 2.427553 3.017009 3.667485 1.089873 1.791696 13 C 3.403836 2.678090 2.678064 2.463695 2.676936 14 H 3.668707 3.018246 2.428902 3.403419 3.667037 15 H 3.667825 2.427946 3.017232 2.677475 3.016845 16 H 4.219502 3.668083 3.668363 2.676995 2.426559 17 N 2.121853 2.121853 2.121716 1.508761 2.121199 11 12 13 14 15 11 H 0.000000 12 H 1.791595 0.000000 13 C 2.677173 3.403204 0.000000 14 H 3.667565 4.219154 1.089869 0.000000 15 H 2.427351 3.667565 1.089860 1.791512 0.000000 16 H 3.016353 3.667202 1.089897 1.791450 1.791464 17 N 2.121332 2.121332 1.508855 2.121788 2.121516 16 17 16 H 0.000000 17 N 2.121533 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): 4.6310827 4.6304920 4.6295743 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.3528678731 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43613902. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181110077 A.U. after 10 cycles Convg = 0.5566D-08 -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 -0.000847388 -0.001220304 -0.002068595 2 1 0.000109350 0.000712466 0.001252588 3 1 0.000633498 0.000348608 0.001222293 4 1 0.000643212 0.000906649 0.000922186 5 6 -0.000817363 0.002407808 0.000000308 6 1 0.000641921 -0.001240962 -0.000346482 7 1 0.000641740 -0.001241038 0.000346642 8 1 0.000093613 -0.001398710 -0.000000127 9 6 0.002477306 -0.000000101 -0.000000275 10 1 -0.001379423 -0.000378844 0.000000122 11 1 -0.001394604 0.000192599 0.000333658 12 1 -0.001394658 0.000192392 -0.000333824 13 6 -0.000846891 -0.001220623 0.002068614 14 1 0.000109413 0.000711808 -0.001252937 15 1 0.000642555 0.000907051 -0.000922225 16 1 0.000634173 0.000348821 -0.001221935 17 7 0.000053548 -0.000027620 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.002477306 RMS 0.000993159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001691380 RMS 0.000891433 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= -5.56D-03 DEPred=-6.30D-03 R= 8.83D-01 SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9587D-01 Trust test= 8.83D-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 0.04730 Eigenvalues --- 0.04734 0.04736 0.05917 0.05917 0.05917 Eigenvalues --- 0.05918 0.05920 0.05920 0.05921 0.05922 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 0.17403 0.28519 Eigenvalues --- 0.28519 0.28519 0.30303 0.36400 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=-2.38569108D-04 EMin= 2.29999999D-03 Quartic linear search produced a step of -0.07811. Iteration 1 RMS(Cart)= 0.00798710 RMS(Int)= 0.00002843 Iteration 2 RMS(Cart)= 0.00002519 RMS(Int)= 0.00001212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05955 0.00008 -0.00293 0.00406 0.00113 2.06068 R2 2.05961 0.00009 -0.00294 0.00408 0.00114 2.06075 R3 2.05954 0.00008 -0.00293 0.00406 0.00113 2.06067 R4 2.85132 0.00162 0.00460 -0.00088 0.00372 2.85504 R5 2.05963 0.00006 -0.00294 0.00401 0.00108 2.06071 R6 2.05963 0.00006 -0.00294 0.00401 0.00108 2.06070 R7 2.05956 0.00007 -0.00293 0.00402 0.00108 2.06064 R8 2.85157 0.00158 0.00458 -0.00098 0.00360 2.85517 R9 2.05955 0.00008 -0.00293 0.00404 0.00111 2.06066 R10 2.05956 0.00007 -0.00293 0.00404 0.00110 2.06067 R11 2.05956 0.00007 -0.00293 0.00404 0.00110 2.06066 R12 2.85115 0.00169 0.00461 -0.00065 0.00396 2.85510 R13 2.05955 0.00008 -0.00293 0.00406 0.00113 2.06068 R14 2.05954 0.00008 -0.00293 0.00406 0.00113 2.06067 R15 2.05961 0.00009 -0.00294 0.00408 0.00114 2.06075 R16 2.85132 0.00162 0.00460 -0.00087 0.00372 2.85504 A1 1.92932 -0.00147 -0.00146 -0.00651 -0.00799 1.92133 A2 1.92947 -0.00149 -0.00147 -0.00656 -0.00806 1.92141 A3 1.89174 0.00155 0.00148 0.00689 0.00834 1.90008 A4 1.92935 -0.00147 -0.00146 -0.00647 -0.00795 1.92140 A5 1.89137 0.00151 0.00150 0.00662 0.00811 1.89947 A6 1.89138 0.00155 0.00150 0.00687 0.00835 1.89973 A7 1.92911 -0.00148 -0.00144 -0.00657 -0.00804 1.92107 A8 1.92939 -0.00146 -0.00146 -0.00642 -0.00791 1.92148 A9 1.89163 0.00155 0.00148 0.00687 0.00834 1.89997 A10 1.92939 -0.00146 -0.00146 -0.00642 -0.00791 1.92148 A11 1.89163 0.00155 0.00148 0.00687 0.00834 1.89997 A12 1.89148 0.00149 0.00150 0.00650 0.00797 1.89946 A13 1.92975 -0.00148 -0.00149 -0.00651 -0.00803 1.92172 A14 1.92975 -0.00148 -0.00149 -0.00651 -0.00803 1.92172 A15 1.89105 0.00152 0.00153 0.00663 0.00814 1.89919 A16 1.92958 -0.00149 -0.00148 -0.00651 -0.00802 1.92156 A17 1.89123 0.00156 0.00152 0.00688 0.00838 1.89960 A18 1.89123 0.00156 0.00152 0.00688 0.00838 1.89960 A19 1.92947 -0.00149 -0.00147 -0.00656 -0.00806 1.92141 A20 1.92932 -0.00147 -0.00146 -0.00651 -0.00799 1.92133 A21 1.89174 0.00155 0.00148 0.00689 0.00834 1.90008 A22 1.92935 -0.00147 -0.00146 -0.00647 -0.00795 1.92140 A23 1.89138 0.00155 0.00150 0.00687 0.00835 1.89973 A24 1.89136 0.00151 0.00151 0.00662 0.00811 1.89947 A25 1.91084 -0.00001 -0.00002 -0.00009 -0.00011 1.91073 A26 1.91043 -0.00001 0.00002 -0.00007 -0.00005 1.91037 A27 1.91071 0.00002 -0.00001 0.00000 0.00000 1.91071 A28 1.91055 0.00003 0.00001 0.00032 0.00032 1.91088 A29 1.91084 -0.00001 -0.00002 -0.00009 -0.00011 1.91073 A30 1.91043 -0.00001 0.00002 -0.00007 -0.00005 1.91037 D1 1.04771 -0.00002 -0.00004 -0.00131 -0.00135 1.04636 D2 -3.14118 0.00001 -0.00003 -0.00102 -0.00105 3.14096 D3 -1.04711 0.00000 -0.00001 -0.00114 -0.00115 -1.04826 D4 -3.14108 -0.00002 -0.00004 -0.00134 -0.00139 3.14072 D5 -1.04679 0.00001 -0.00003 -0.00105 -0.00109 -1.04787 D6 1.04728 0.00000 -0.00001 -0.00118 -0.00119 1.04609 D7 -1.04686 -0.00002 -0.00003 -0.00135 -0.00138 -1.04824 D8 1.04743 0.00001 -0.00002 -0.00106 -0.00108 1.04636 D9 3.14150 0.00000 0.00001 -0.00118 -0.00118 3.14032 D10 1.04710 0.00000 0.00001 0.00001 0.00002 1.04711 D11 -1.04712 0.00000 -0.00001 -0.00004 -0.00005 -1.04717 D12 -3.14135 0.00000 -0.00002 -0.00010 -0.00012 -3.14146 D13 3.14133 0.00000 0.00002 0.00003 0.00005 3.14138 D14 1.04711 0.00000 0.00001 -0.00002 -0.00002 1.04709 D15 -1.04711 0.00000 -0.00001 -0.00008 -0.00008 -1.04720 D16 -1.04738 0.00000 0.00001 0.00002 0.00003 -1.04735 D17 3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14155 D18 1.04736 0.00000 -0.00001 -0.00009 -0.00010 1.04726 D19 1.04711 0.00000 0.00001 -0.00007 -0.00007 1.04705 D20 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14155 D21 -1.04713 0.00000 -0.00001 0.00001 0.00000 -1.04713 D22 3.14154 0.00000 0.00000 -0.00012 -0.00012 3.14142 D23 -1.04717 0.00000 0.00000 -0.00008 -0.00009 -1.04726 D24 1.04730 -0.00001 -0.00001 -0.00004 -0.00005 1.04725 D25 -1.04732 0.00001 0.00001 -0.00003 -0.00002 -1.04733 D26 1.04716 0.00000 0.00000 0.00001 0.00002 1.04717 D27 -3.14156 0.00000 0.00000 0.00005 0.00005 -3.14151 D28 1.04693 0.00000 0.00001 0.00133 0.00133 1.04826 D29 -1.04789 0.00002 0.00004 0.00149 0.00153 -1.04636 D30 3.14099 -0.00001 0.00003 0.00120 0.00123 -3.14096 D31 3.14150 0.00000 -0.00001 0.00137 0.00136 -3.14033 D32 1.04668 0.00002 0.00003 0.00153 0.00156 1.04824 D33 -1.04762 -0.00001 0.00002 0.00124 0.00126 -1.04636 D34 -1.04746 0.00000 0.00001 0.00136 0.00137 -1.04610 D35 3.14090 0.00002 0.00004 0.00153 0.00157 -3.14072 D36 1.04660 -0.00001 0.00003 0.00124 0.00127 1.04787 Item Value Threshold Converged? Maximum Force 0.001691 0.000450 NO RMS Force 0.000891 0.000300 NO Maximum Displacement 0.020771 0.001800 NO RMS Displacement 0.007993 0.001200 NO Predicted change in Energy=-1.603517D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150188 1.333102 1.233617 2 1 0 0.940219 1.326783 1.224237 3 1 0 -0.518832 2.359345 1.222519 4 1 0 -0.520173 0.811766 2.117029 5 6 0 -0.149712 -0.803676 0.000016 6 1 0 -0.518638 -1.308054 0.893682 7 1 0 -0.518690 -1.308092 -0.893607 8 1 0 0.940664 -0.791362 -0.000016 9 6 0 -2.164364 0.620943 -0.000015 10 1 0 -2.515926 1.653171 0.000015 11 1 0 -2.516546 0.105014 -0.893817 12 1 0 -2.516565 0.104955 0.893744 13 6 0 -0.150163 1.333084 -1.233617 14 1 0 0.940244 1.326767 -1.224213 15 1 0 -0.520128 0.811734 -2.117029 16 1 0 -0.518808 2.359327 -1.222542 17 7 0 -0.653507 0.620747 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090466 0.000000 3 H 1.090503 1.787461 0.000000 4 H 1.090457 1.787474 1.787499 0.000000 5 C 2.467304 2.688033 3.411080 2.688613 0.000000 6 H 2.688311 3.029834 3.682112 2.447492 1.090478 7 H 3.411273 3.681880 4.234157 3.682082 1.090478 8 H 2.687965 2.446494 3.681260 3.030832 1.090446 9 C 2.466966 3.411076 2.687826 2.687313 2.467460 10 H 2.687180 3.681058 2.445727 3.028653 3.411021 11 H 3.410840 4.234158 3.681270 3.681059 2.688226 12 H 2.687675 3.681229 3.030067 2.445728 2.688187 13 C 2.467234 2.688869 2.687328 3.411086 2.467305 14 H 2.688868 2.448450 3.030119 3.682655 2.688034 15 H 3.411086 3.682655 3.680718 4.234058 2.688613 16 H 2.687329 3.030121 2.445061 3.680717 3.411080 17 N 1.510825 2.130072 2.129651 2.129807 1.510890 6 7 8 9 10 6 H 0.000000 7 H 1.787289 0.000000 8 H 1.787520 1.787520 0.000000 9 C 2.688519 2.688480 3.411129 0.000000 10 H 3.681936 3.681928 4.233646 1.090455 0.000000 11 H 3.030437 2.447100 3.681668 1.090457 1.787659 12 H 2.447101 3.030319 3.681660 1.090457 1.787659 13 C 3.411273 2.688351 2.687926 2.466966 2.687218 14 H 3.681861 3.029896 2.446452 3.411076 3.681085 15 H 3.682103 2.447535 3.030772 2.687315 3.028713 16 H 4.234157 3.682141 3.681232 2.687825 2.445768 17 N 2.130054 2.130054 2.129656 1.510856 2.129438 11 12 13 14 15 11 H 0.000000 12 H 1.787561 0.000000 13 C 2.687637 3.410840 0.000000 14 H 3.681201 4.234159 1.090466 0.000000 15 H 2.445688 3.681040 1.090457 1.787475 0.000000 16 H 3.030007 3.681290 1.090503 1.787461 1.787499 17 N 2.129742 2.129743 1.510825 2.130072 2.129807 16 17 16 H 0.000000 17 N 2.129651 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): 4.6109546 4.6104297 4.6097081 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.9435529046 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43613902. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181267509 A.U. after 10 cycles Convg = 0.1923D-08 -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 -0.000238096 -0.000312528 -0.000552012 2 1 -0.000213881 0.000033234 0.000046615 3 1 0.000093949 -0.000190890 0.000052646 4 1 0.000100106 0.000135729 -0.000143947 5 6 -0.000225119 0.000651798 -0.000000006 6 1 0.000095631 0.000050218 -0.000190767 7 1 0.000095867 0.000050251 0.000190423 8 1 -0.000211457 -0.000062118 0.000000160 9 6 0.000662922 0.000013584 -0.000000030 10 1 0.000020646 -0.000220525 -0.000000154 11 1 0.000029661 0.000102082 0.000191065 12 1 0.000029616 0.000102350 -0.000190739 13 6 -0.000238144 -0.000312507 0.000551985 14 1 -0.000213996 0.000033348 -0.000046555 15 1 0.000100185 0.000135659 0.000144012 16 1 0.000093759 -0.000190793 -0.000052709 17 7 0.000018351 -0.000018893 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662922 RMS 0.000217637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000742844 RMS 0.000184066 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.57D-04 DEPred=-1.60D-04 R= 9.82D-01 SS= 1.41D+00 RLast= 4.11D-02 DXNew= 8.4853D-01 1.2325D-01 Trust test= 9.82D-01 RLast= 4.11D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04732 Eigenvalues --- 0.04733 0.04737 0.05829 0.05829 0.05829 Eigenvalues --- 0.05831 0.05832 0.05832 0.05833 0.05835 Eigenvalues --- 0.14383 0.14386 0.15099 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.28518 Eigenvalues --- 0.28519 0.28519 0.34477 0.37209 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.01919313D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99002 0.00998 Iteration 1 RMS(Cart)= 0.00093388 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06068 -0.00021 -0.00001 -0.00049 -0.00050 2.06018 R2 2.06075 -0.00021 -0.00001 -0.00049 -0.00050 2.06025 R3 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R4 2.85504 -0.00073 -0.00004 -0.00241 -0.00245 2.85260 R5 2.06071 -0.00021 -0.00001 -0.00049 -0.00050 2.06021 R6 2.06070 -0.00021 -0.00001 -0.00049 -0.00050 2.06021 R7 2.06064 -0.00021 -0.00001 -0.00050 -0.00051 2.06014 R8 2.85517 -0.00073 -0.00004 -0.00242 -0.00246 2.85271 R9 2.06066 -0.00021 -0.00001 -0.00049 -0.00051 2.06016 R10 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06015 R11 2.06066 -0.00022 -0.00001 -0.00050 -0.00051 2.06015 R12 2.85510 -0.00074 -0.00004 -0.00244 -0.00248 2.85263 R13 2.06068 -0.00021 -0.00001 -0.00049 -0.00051 2.06018 R14 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R15 2.06075 -0.00021 -0.00001 -0.00049 -0.00050 2.06025 R16 2.85504 -0.00073 -0.00004 -0.00241 -0.00245 2.85260 A1 1.92133 -0.00006 0.00008 -0.00071 -0.00063 1.92069 A2 1.92141 -0.00005 0.00008 -0.00071 -0.00063 1.92078 A3 1.90008 0.00006 -0.00008 0.00072 0.00064 1.90072 A4 1.92140 -0.00006 0.00008 -0.00070 -0.00062 1.92078 A5 1.89947 0.00006 -0.00008 0.00075 0.00067 1.90014 A6 1.89973 0.00005 -0.00008 0.00071 0.00062 1.90035 A7 1.92107 -0.00006 0.00008 -0.00078 -0.00070 1.92037 A8 1.92148 -0.00006 0.00008 -0.00070 -0.00062 1.92086 A9 1.89997 0.00006 -0.00008 0.00071 0.00062 1.90059 A10 1.92148 -0.00006 0.00008 -0.00070 -0.00062 1.92086 A11 1.89997 0.00006 -0.00008 0.00071 0.00062 1.90059 A12 1.89946 0.00007 -0.00008 0.00082 0.00074 1.90020 A13 1.92172 -0.00005 0.00008 -0.00063 -0.00055 1.92117 A14 1.92172 -0.00005 0.00008 -0.00063 -0.00055 1.92117 A15 1.89919 0.00006 -0.00008 0.00073 0.00065 1.89984 A16 1.92156 -0.00005 0.00008 -0.00069 -0.00061 1.92095 A17 1.89960 0.00004 -0.00008 0.00064 0.00055 1.90016 A18 1.89960 0.00004 -0.00008 0.00064 0.00055 1.90016 A19 1.92141 -0.00005 0.00008 -0.00071 -0.00063 1.92078 A20 1.92133 -0.00006 0.00008 -0.00071 -0.00063 1.92069 A21 1.90008 0.00006 -0.00008 0.00072 0.00064 1.90072 A22 1.92140 -0.00006 0.00008 -0.00070 -0.00062 1.92078 A23 1.89973 0.00005 -0.00008 0.00071 0.00062 1.90035 A24 1.89947 0.00006 -0.00008 0.00075 0.00067 1.90014 A25 1.91073 0.00001 0.00000 0.00008 0.00008 1.91081 A26 1.91037 0.00000 0.00000 -0.00006 -0.00006 1.91031 A27 1.91071 0.00000 0.00000 0.00003 0.00003 1.91074 A28 1.91088 -0.00001 0.00000 -0.00007 -0.00007 1.91081 A29 1.91073 0.00001 0.00000 0.00008 0.00008 1.91081 A30 1.91037 0.00000 0.00000 -0.00006 -0.00006 1.91031 D1 1.04636 0.00001 0.00001 0.00086 0.00088 1.04724 D2 3.14096 0.00000 0.00001 0.00079 0.00080 -3.14142 D3 -1.04826 0.00000 0.00001 0.00070 0.00071 -1.04755 D4 3.14072 0.00001 0.00001 0.00087 0.00088 -3.14159 D5 -1.04787 0.00000 0.00001 0.00080 0.00081 -1.04706 D6 1.04609 0.00000 0.00001 0.00070 0.00072 1.04681 D7 -1.04824 0.00001 0.00001 0.00088 0.00090 -1.04734 D8 1.04636 0.00000 0.00001 0.00081 0.00082 1.04718 D9 3.14032 0.00000 0.00001 0.00072 0.00073 3.14105 D10 1.04711 0.00000 0.00000 0.00003 0.00003 1.04715 D11 -1.04717 0.00000 0.00000 0.00010 0.00010 -1.04707 D12 -3.14146 0.00001 0.00000 0.00017 0.00017 -3.14129 D13 3.14138 -0.00001 0.00000 -0.00008 -0.00008 3.14130 D14 1.04709 0.00000 0.00000 -0.00001 -0.00001 1.04708 D15 -1.04720 0.00000 0.00000 0.00006 0.00006 -1.04713 D16 -1.04735 0.00000 0.00000 -0.00002 -0.00002 -1.04737 D17 3.14155 0.00000 0.00000 0.00005 0.00005 -3.14159 D18 1.04726 0.00000 0.00000 0.00012 0.00012 1.04738 D19 1.04705 0.00000 0.00000 0.00003 0.00003 1.04708 D20 3.14155 0.00000 0.00000 0.00005 0.00005 -3.14159 D21 -1.04713 0.00000 0.00000 0.00007 0.00007 -1.04706 D22 3.14142 0.00000 0.00000 0.00007 0.00007 3.14150 D23 -1.04726 0.00000 0.00000 0.00009 0.00009 -1.04716 D24 1.04725 0.00000 0.00000 0.00011 0.00011 1.04736 D25 -1.04733 0.00000 0.00000 -0.00002 -0.00001 -1.04735 D26 1.04717 0.00000 0.00000 0.00000 0.00000 1.04718 D27 -3.14151 0.00000 0.00000 0.00002 0.00002 -3.14148 D28 1.04826 0.00000 -0.00001 -0.00073 -0.00074 1.04752 D29 -1.04636 -0.00001 -0.00002 -0.00089 -0.00091 -1.04727 D30 -3.14096 0.00000 -0.00001 -0.00082 -0.00083 3.14139 D31 -3.14033 0.00000 -0.00001 -0.00075 -0.00076 -3.14108 D32 1.04824 -0.00001 -0.00002 -0.00091 -0.00093 1.04731 D33 -1.04636 0.00000 -0.00001 -0.00084 -0.00085 -1.04721 D34 -1.04610 0.00000 -0.00001 -0.00073 -0.00075 -1.04684 D35 -3.14072 -0.00001 -0.00002 -0.00090 -0.00092 3.14155 D36 1.04787 0.00000 -0.00001 -0.00083 -0.00084 1.04703 Item Value Threshold Converged? Maximum Force 0.000743 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.002607 0.001800 NO RMS Displacement 0.000934 0.001200 YES Predicted change in Energy=-4.692855D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150566 1.332479 1.232575 2 1 0 0.939581 1.327152 1.223439 3 1 0 -0.519390 2.358385 1.222499 4 1 0 -0.519528 0.811270 2.116156 5 6 0 -0.150317 -0.802532 0.000009 6 1 0 -0.519000 -1.307330 0.893215 7 1 0 -0.518981 -1.307334 -0.893204 8 1 0 0.939801 -0.791210 0.000020 9 6 0 -2.162984 0.621094 -0.000009 10 1 0 -2.515032 1.652875 -0.000023 11 1 0 -2.515704 0.105346 -0.893372 12 1 0 -2.515715 0.105366 0.893362 13 6 0 -0.150552 1.332469 -1.232574 14 1 0 0.939595 1.327172 -1.223409 15 1 0 -0.519475 0.811233 -2.116156 16 1 0 -0.519404 2.358365 -1.222528 17 7 0 -0.653440 0.620750 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090198 0.000000 3 H 1.090237 1.786628 0.000000 4 H 1.090187 1.786639 1.786670 0.000000 5 C 2.465257 2.687046 3.409119 2.686774 0.000000 6 H 2.686913 3.029357 3.680475 2.446231 1.090214 7 H 3.409292 3.680774 4.232457 3.680316 1.090214 8 H 2.686661 2.446265 3.680169 3.029127 1.090177 9 C 2.464784 3.408996 2.685909 2.686126 2.465267 10 H 2.685638 3.679308 2.444359 3.027961 3.408944 11 H 3.408722 4.232339 3.679452 3.679716 2.686527 12 H 2.686038 3.679780 3.028157 2.445054 2.686534 13 C 2.465149 2.687084 2.686249 3.409075 2.465257 14 H 2.687068 2.446848 3.028945 3.680746 2.687061 15 H 3.409074 3.680749 3.679714 4.232312 2.686758 16 H 2.686264 3.028992 2.445027 3.679717 3.409119 17 N 1.509530 2.129207 2.128814 2.128931 1.509590 6 7 8 9 10 6 H 0.000000 7 H 1.786419 0.000000 8 H 1.786694 1.786694 0.000000 9 C 2.686885 2.686890 3.409088 0.000000 10 H 3.680330 3.680330 4.231953 1.090187 0.000000 11 H 3.028923 2.445929 3.680011 1.090186 1.786874 12 H 2.445931 3.028941 3.680013 1.090186 1.786874 13 C 3.409292 2.686907 2.686666 2.464783 2.685631 14 H 3.680788 3.029373 2.446287 3.408996 3.679295 15 H 3.680302 2.446208 3.029111 2.686141 3.027974 16 H 4.232457 3.680462 3.680181 2.685893 2.444334 17 N 2.129178 2.129178 2.128860 1.509544 2.128570 11 12 13 14 15 11 H 0.000000 12 H 1.786734 0.000000 13 C 2.686045 3.408722 0.000000 14 H 3.679793 4.232339 1.090198 0.000000 15 H 2.445078 3.679731 1.090187 1.786639 0.000000 16 H 3.028144 3.679437 1.090237 1.786628 1.786670 17 N 2.128799 2.128799 1.509530 2.129207 2.128931 16 17 16 H 0.000000 17 N 2.128814 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): 4.6175807 4.6170492 4.6161228 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0789278885 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43613902. SCF Done: E(RB3LYP) = -214.181272631 A.U. after 6 cycles Convg = 0.6335D-08 -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 -0.000021410 -0.000030633 -0.000055389 2 1 -0.000019598 0.000004907 0.000006272 3 1 0.000007595 -0.000016599 0.000003999 4 1 0.000007728 0.000013633 -0.000011847 5 6 -0.000020446 0.000072613 0.000000009 6 1 0.000011690 0.000003463 -0.000016225 7 1 0.000011630 0.000003463 0.000016355 8 1 -0.000014752 -0.000005410 -0.000000041 9 6 0.000055062 -0.000002606 0.000000010 10 1 -0.000000653 -0.000025405 0.000000041 11 1 -0.000000156 0.000005955 0.000017776 12 1 -0.000000115 0.000005857 -0.000017906 13 6 -0.000021360 -0.000030651 0.000055380 14 1 -0.000019552 0.000004767 -0.000006344 15 1 0.000007625 0.000013723 0.000011828 16 1 0.000007760 -0.000016614 -0.000003941 17 7 0.000008952 -0.000000463 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072613 RMS 0.000021018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000073848 RMS 0.000016784 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.12D-06 DEPred=-4.69D-06 R= 1.09D+00 SS= 1.41D+00 RLast= 7.00D-03 DXNew= 8.4853D-01 2.1009D-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 0.04732 Eigenvalues --- 0.04733 0.04738 0.05822 0.05822 0.05823 Eigenvalues --- 0.05824 0.05825 0.05825 0.05827 0.05828 Eigenvalues --- 0.14373 0.14386 0.14583 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.28510 Eigenvalues --- 0.28519 0.28519 0.33069 0.36928 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.48972001D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09999 -0.09878 -0.00121 Iteration 1 RMS(Cart)= 0.00022737 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06018 -0.00002 -0.00005 0.00000 -0.00005 2.06013 R2 2.06025 -0.00002 -0.00005 0.00000 -0.00005 2.06020 R3 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R4 2.85260 -0.00007 -0.00024 -0.00002 -0.00026 2.85234 R5 2.06021 -0.00002 -0.00005 0.00000 -0.00005 2.06016 R6 2.06021 -0.00002 -0.00005 0.00000 -0.00005 2.06016 R7 2.06014 -0.00002 -0.00005 0.00001 -0.00004 2.06009 R8 2.85271 -0.00007 -0.00024 -0.00004 -0.00028 2.85243 R9 2.06016 -0.00002 -0.00005 -0.00001 -0.00006 2.06010 R10 2.06015 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R11 2.06015 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R12 2.85263 -0.00005 -0.00024 0.00004 -0.00021 2.85242 R13 2.06018 -0.00002 -0.00005 0.00000 -0.00005 2.06013 R14 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R15 2.06025 -0.00002 -0.00005 0.00000 -0.00005 2.06020 R16 2.85260 -0.00007 -0.00024 -0.00002 -0.00026 2.85234 A1 1.92069 -0.00001 -0.00007 0.00000 -0.00007 1.92062 A2 1.92078 -0.00001 -0.00007 0.00000 -0.00007 1.92071 A3 1.90072 0.00001 0.00007 0.00001 0.00008 1.90080 A4 1.92078 -0.00001 -0.00007 0.00000 -0.00007 1.92071 A5 1.90014 0.00001 0.00008 -0.00001 0.00006 1.90021 A6 1.90035 0.00001 0.00007 0.00000 0.00007 1.90042 A7 1.92037 -0.00001 -0.00008 0.00000 -0.00008 1.92029 A8 1.92086 -0.00001 -0.00007 0.00000 -0.00007 1.92079 A9 1.90059 0.00001 0.00007 -0.00001 0.00007 1.90066 A10 1.92086 -0.00001 -0.00007 0.00000 -0.00007 1.92079 A11 1.90059 0.00001 0.00007 0.00000 0.00007 1.90066 A12 1.90020 0.00001 0.00008 0.00001 0.00009 1.90029 A13 1.92117 -0.00001 -0.00006 -0.00001 -0.00007 1.92110 A14 1.92117 -0.00001 -0.00006 -0.00001 -0.00007 1.92110 A15 1.89984 0.00001 0.00008 0.00000 0.00008 1.89992 A16 1.92095 -0.00001 -0.00007 -0.00002 -0.00009 1.92085 A17 1.90016 0.00001 0.00007 0.00002 0.00008 1.90024 A18 1.90016 0.00001 0.00007 0.00002 0.00008 1.90024 A19 1.92078 -0.00001 -0.00007 0.00000 -0.00007 1.92071 A20 1.92069 -0.00001 -0.00007 0.00000 -0.00007 1.92062 A21 1.90072 0.00001 0.00007 0.00001 0.00008 1.90080 A22 1.92078 -0.00001 -0.00007 0.00000 -0.00007 1.92071 A23 1.90035 0.00001 0.00007 0.00000 0.00007 1.90042 A24 1.90014 0.00001 0.00008 -0.00001 0.00006 1.90021 A25 1.91081 0.00000 0.00001 -0.00002 -0.00001 1.91080 A26 1.91031 0.00000 -0.00001 0.00003 0.00002 1.91033 A27 1.91074 0.00000 0.00000 -0.00002 -0.00001 1.91073 A28 1.91081 0.00000 -0.00001 -0.00001 -0.00002 1.91079 A29 1.91081 0.00000 0.00001 -0.00002 -0.00001 1.91080 A30 1.91031 0.00000 -0.00001 0.00003 0.00002 1.91033 D1 1.04724 0.00000 0.00009 -0.00048 -0.00040 1.04684 D2 -3.14142 0.00000 0.00008 -0.00049 -0.00041 3.14135 D3 -1.04755 0.00000 0.00007 -0.00044 -0.00037 -1.04793 D4 -3.14159 0.00000 0.00009 -0.00049 -0.00040 3.14120 D5 -1.04706 0.00000 0.00008 -0.00049 -0.00041 -1.04748 D6 1.04681 0.00000 0.00007 -0.00045 -0.00038 1.04643 D7 -1.04734 0.00000 0.00009 -0.00049 -0.00040 -1.04775 D8 1.04718 0.00000 0.00008 -0.00050 -0.00041 1.04676 D9 3.14105 0.00000 0.00007 -0.00045 -0.00038 3.14067 D10 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D11 -1.04707 0.00000 0.00001 -0.00002 -0.00001 -1.04708 D12 -3.14129 0.00000 0.00002 -0.00004 -0.00002 -3.14131 D13 3.14130 0.00000 -0.00001 0.00000 -0.00001 3.14129 D14 1.04708 0.00000 0.00000 -0.00002 -0.00002 1.04706 D15 -1.04713 0.00000 0.00001 -0.00004 -0.00004 -1.04717 D16 -1.04737 0.00000 0.00000 0.00000 0.00000 -1.04737 D17 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D18 1.04738 0.00000 0.00001 -0.00004 -0.00003 1.04735 D19 1.04708 0.00000 0.00000 -0.00002 -0.00001 1.04706 D20 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D21 -1.04706 0.00000 0.00001 -0.00003 -0.00003 -1.04709 D22 3.14150 0.00000 0.00001 -0.00001 -0.00001 3.14149 D23 -1.04716 0.00000 0.00001 -0.00002 -0.00001 -1.04717 D24 1.04736 0.00000 0.00001 -0.00003 -0.00002 1.04734 D25 -1.04735 0.00000 0.00000 -0.00002 -0.00002 -1.04737 D26 1.04718 0.00000 0.00000 -0.00003 -0.00003 1.04715 D27 -3.14148 0.00000 0.00000 -0.00004 -0.00003 -3.14152 D28 1.04752 0.00000 -0.00007 0.00049 0.00042 1.04794 D29 -1.04727 0.00000 -0.00009 0.00053 0.00045 -1.04683 D30 3.14139 0.00000 -0.00008 0.00054 0.00046 -3.14134 D31 -3.14108 0.00000 -0.00007 0.00050 0.00043 -3.14066 D32 1.04731 0.00000 -0.00009 0.00054 0.00045 1.04776 D33 -1.04721 0.00000 -0.00008 0.00055 0.00046 -1.04675 D34 -1.04684 0.00000 -0.00007 0.00050 0.00042 -1.04642 D35 3.14155 0.00000 -0.00009 0.00054 0.00045 -3.14118 D36 1.04703 0.00000 -0.00008 0.00054 0.00046 1.04749 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000668 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-4.880836D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5095 -DE/DX = -0.0001 ! ! 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) 1.5096 -DE/DX = -0.0001 ! ! 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) 1.5095 -DE/DX = -0.0001 ! ! 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) 1.5095 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.0477 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0524 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.9032 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0524 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8702 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8822 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0291 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0571 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8959 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0571 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8959 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8732 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0749 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0749 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.853 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0621 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.871 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.871 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0524 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0477 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.9032 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0524 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8822 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8702 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4814 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4528 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4776 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4813 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4814 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4528 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 60.0024 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 180.0097 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.0203 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 180.0004 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -59.9923 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 59.9777 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -60.0084 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 59.9989 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 179.9689 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.997 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -59.9929 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -179.9827 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9833 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 59.9935 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -59.9964 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0098 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 180.0003 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.0104 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.993 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 180.0004 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -59.9922 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 179.9946 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -59.998 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0094 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0086 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 59.9988 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -179.9938 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 60.0184 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0043 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -180.0116 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -179.9708 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 60.0065 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -60.0008 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -59.9796 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -180.0023 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 59.9904 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150566 1.332479 1.232575 2 1 0 0.939581 1.327152 1.223439 3 1 0 -0.519390 2.358385 1.222499 4 1 0 -0.519528 0.811270 2.116156 5 6 0 -0.150317 -0.802532 0.000009 6 1 0 -0.519000 -1.307330 0.893215 7 1 0 -0.518981 -1.307334 -0.893204 8 1 0 0.939801 -0.791210 0.000020 9 6 0 -2.162984 0.621094 -0.000009 10 1 0 -2.515032 1.652875 -0.000023 11 1 0 -2.515704 0.105346 -0.893372 12 1 0 -2.515715 0.105366 0.893362 13 6 0 -0.150552 1.332469 -1.232574 14 1 0 0.939595 1.327172 -1.223409 15 1 0 -0.519475 0.811233 -2.116156 16 1 0 -0.519404 2.358365 -1.222528 17 7 0 -0.653440 0.620750 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090198 0.000000 3 H 1.090237 1.786628 0.000000 4 H 1.090187 1.786639 1.786670 0.000000 5 C 2.465257 2.687046 3.409119 2.686774 0.000000 6 H 2.686913 3.029357 3.680475 2.446231 1.090214 7 H 3.409292 3.680774 4.232457 3.680316 1.090214 8 H 2.686661 2.446265 3.680169 3.029127 1.090177 9 C 2.464784 3.408996 2.685909 2.686126 2.465267 10 H 2.685638 3.679308 2.444359 3.027961 3.408944 11 H 3.408722 4.232339 3.679452 3.679716 2.686527 12 H 2.686038 3.679780 3.028157 2.445054 2.686534 13 C 2.465149 2.687084 2.686249 3.409075 2.465257 14 H 2.687068 2.446848 3.028945 3.680746 2.687061 15 H 3.409074 3.680749 3.679714 4.232312 2.686758 16 H 2.686264 3.028992 2.445027 3.679717 3.409119 17 N 1.509530 2.129207 2.128814 2.128931 1.509590 6 7 8 9 10 6 H 0.000000 7 H 1.786419 0.000000 8 H 1.786694 1.786694 0.000000 9 C 2.686885 2.686890 3.409088 0.000000 10 H 3.680330 3.680330 4.231953 1.090187 0.000000 11 H 3.028923 2.445929 3.680011 1.090186 1.786874 12 H 2.445931 3.028941 3.680013 1.090186 1.786874 13 C 3.409292 2.686907 2.686666 2.464783 2.685631 14 H 3.680788 3.029373 2.446287 3.408996 3.679295 15 H 3.680302 2.446208 3.029111 2.686141 3.027974 16 H 4.232457 3.680462 3.680181 2.685893 2.444334 17 N 2.129178 2.129178 2.128860 1.509544 2.128570 11 12 13 14 15 11 H 0.000000 12 H 1.786734 0.000000 13 C 2.686045 3.408722 0.000000 14 H 3.679793 4.232339 1.090198 0.000000 15 H 2.445078 3.679731 1.090187 1.786639 0.000000 16 H 3.028144 3.679437 1.090237 1.786628 1.786670 17 N 2.128799 2.128799 1.509530 2.129207 2.128931 16 17 16 H 0.000000 17 N 2.128814 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): 4.6175807 4.6170492 4.6161228 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64877 -10.41436 -10.41436 -10.41436 -10.41434 Alpha occ. eigenvalues -- -1.19637 -0.92554 -0.92553 -0.92550 -0.80743 Alpha occ. eigenvalues -- -0.69895 -0.69891 -0.69887 -0.62247 -0.62246 Alpha occ. eigenvalues -- -0.58037 -0.58035 -0.58034 -0.57935 -0.57932 Alpha occ. eigenvalues -- -0.57929 Alpha virt. eigenvalues -- -0.13305 -0.06866 -0.06669 -0.06664 -0.06661 Alpha virt. eigenvalues -- -0.02634 -0.02633 -0.02630 -0.01164 -0.01158 Alpha virt. eigenvalues -- -0.00431 -0.00430 -0.00429 0.03883 0.03887 Alpha virt. eigenvalues -- 0.03888 0.29162 0.29166 0.29168 0.29677 Alpha virt. eigenvalues -- 0.29680 0.37126 0.44834 0.44839 0.44842 Alpha virt. eigenvalues -- 0.54822 0.54826 0.54831 0.62471 0.62472 Alpha virt. eigenvalues -- 0.62485 0.67846 0.67853 0.67856 0.67959 Alpha virt. eigenvalues -- 0.72998 0.73115 0.73117 0.73117 0.73825 Alpha virt. eigenvalues -- 0.73828 0.77911 0.77913 0.77919 1.03588 Alpha virt. eigenvalues -- 1.03590 1.27471 1.27489 1.27517 1.30284 Alpha virt. eigenvalues -- 1.30286 1.30287 1.58817 1.61870 1.61873 Alpha virt. eigenvalues -- 1.61875 1.63905 1.63916 1.69263 1.69278 Alpha virt. eigenvalues -- 1.69290 1.82211 1.82222 1.82225 1.83655 Alpha virt. eigenvalues -- 1.86833 1.86844 1.86854 1.90599 1.91302 Alpha virt. eigenvalues -- 1.91303 1.91316 1.92341 1.92353 2.10491 Alpha virt. eigenvalues -- 2.10501 2.10506 2.21813 2.21831 2.21832 Alpha virt. eigenvalues -- 2.40722 2.40724 2.44131 2.44135 2.44141 Alpha virt. eigenvalues -- 2.47210 2.47802 2.47831 2.47834 2.66392 Alpha virt. eigenvalues -- 2.66397 2.66404 2.71249 2.71260 2.75251 Alpha virt. eigenvalues -- 2.75251 2.75270 2.95976 3.03752 3.03752 Alpha virt. eigenvalues -- 3.03768 3.20512 3.20513 3.20518 3.23313 Alpha virt. eigenvalues -- 3.23324 3.23325 3.32427 3.32435 3.96306 Alpha virt. eigenvalues -- 4.31122 4.33162 4.33171 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928690 0.390110 0.390110 0.390117 -0.045875 -0.002988 2 H 0.390110 0.499860 -0.023034 -0.023034 -0.002985 -0.000388 3 H 0.390110 -0.023034 0.499965 -0.023034 0.003861 0.000011 4 H 0.390117 -0.023034 -0.023034 0.499912 -0.002985 0.003153 5 C -0.045875 -0.002985 0.003861 -0.002985 4.928721 0.390106 6 H -0.002988 -0.000388 0.000011 0.003153 0.390106 0.499868 7 H 0.003858 0.000010 -0.000192 0.000010 0.390106 -0.023052 8 H -0.002985 0.003154 0.000010 -0.000389 0.390117 -0.023024 9 C -0.045935 0.003861 -0.002998 -0.002993 -0.045865 -0.002988 10 H -0.002995 0.000011 0.003164 -0.000390 0.003862 0.000010 11 H 0.003864 -0.000192 0.000011 0.000011 -0.002985 -0.000389 12 H -0.002990 0.000010 -0.000390 0.003160 -0.002985 0.003154 13 C -0.045906 -0.002982 -0.002992 0.003861 -0.045875 0.003858 14 H -0.002982 0.003150 -0.000389 0.000010 -0.002985 0.000010 15 H 0.003861 0.000010 0.000011 -0.000192 -0.002985 0.000010 16 H -0.002992 -0.000389 0.003160 0.000011 0.003861 -0.000192 17 N 0.240665 -0.028827 -0.028853 -0.028846 0.240664 -0.028829 7 8 9 10 11 12 1 C 0.003858 -0.002985 -0.045935 -0.002995 0.003864 -0.002990 2 H 0.000010 0.003154 0.003861 0.000011 -0.000192 0.000010 3 H -0.000192 0.000010 -0.002998 0.003164 0.000011 -0.000390 4 H 0.000010 -0.000389 -0.002993 -0.000390 0.000011 0.003160 5 C 0.390106 0.390117 -0.045865 0.003862 -0.002985 -0.002985 6 H -0.023052 -0.023024 -0.002988 0.000010 -0.000389 0.003154 7 H 0.499868 -0.023024 -0.002988 0.000010 0.003154 -0.000389 8 H -0.023024 0.499874 0.003860 -0.000193 0.000010 0.000010 9 C -0.002988 0.003860 4.928663 0.390125 0.390123 0.390123 10 H 0.000010 -0.000193 0.390125 0.499947 -0.023020 -0.023020 11 H 0.003154 0.000010 0.390123 -0.023020 0.499905 -0.023030 12 H -0.000389 0.000010 0.390123 -0.023020 -0.023030 0.499905 13 C -0.002988 -0.002984 -0.045935 -0.002995 -0.002990 0.003864 14 H -0.000388 0.003154 0.003861 0.000011 0.000010 -0.000192 15 H 0.003153 -0.000389 -0.002993 -0.000390 0.003159 0.000011 16 H 0.000011 0.000010 -0.002998 0.003164 -0.000390 0.000011 17 N -0.028829 -0.028854 0.240595 -0.028877 -0.028861 -0.028861 13 14 15 16 17 1 C -0.045906 -0.002982 0.003861 -0.002992 0.240665 2 H -0.002982 0.003150 0.000010 -0.000389 -0.028827 3 H -0.002992 -0.000389 0.000011 0.003160 -0.028853 4 H 0.003861 0.000010 -0.000192 0.000011 -0.028846 5 C -0.045875 -0.002985 -0.002985 0.003861 0.240664 6 H 0.003858 0.000010 0.000010 -0.000192 -0.028829 7 H -0.002988 -0.000388 0.003153 0.000011 -0.028829 8 H -0.002984 0.003154 -0.000389 0.000010 -0.028854 9 C -0.045935 0.003861 -0.002993 -0.002998 0.240595 10 H -0.002995 0.000011 -0.000390 0.003164 -0.028877 11 H -0.002990 0.000010 0.003159 -0.000390 -0.028861 12 H 0.003864 -0.000192 0.000011 0.000011 -0.028861 13 C 4.928690 0.390110 0.390117 0.390110 0.240665 14 H 0.390110 0.499860 -0.023034 -0.023034 -0.028827 15 H 0.390117 -0.023034 0.499912 -0.023034 -0.028846 16 H 0.390110 -0.023034 -0.023034 0.499965 -0.028853 17 N 0.240665 -0.028827 -0.028846 -0.028853 6.780518 Mulliken atomic charges: 1 1 C -0.195627 2 H 0.181656 3 H 0.181580 4 H 0.181619 5 C -0.195773 6 H 0.181670 7 H 0.181670 8 H 0.181642 9 C -0.195518 10 H 0.181574 11 H 0.181612 12 H 0.181611 13 C -0.195627 14 H 0.181656 15 H 0.181619 16 H 0.181580 17 N -0.396944 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349228 5 C 0.349209 9 C 0.349279 13 C 0.349228 17 N -0.396944 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 569.0416 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1390 Y= 2.9818 Z= 0.0000 Tot= 4.3295 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.7898 YY= -23.9842 ZZ= -25.8381 XY= -1.9484 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7476 YY= 0.5532 ZZ= -1.3007 XY= -1.9484 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 48.2027 YYY= -47.7845 ZZZ= 0.0000 XYY= 16.2435 XXY= -14.7708 XXZ= 0.0000 XZZ= 17.4552 YZZ= -15.2392 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -230.7461 YYYY= -232.6170 ZZZZ= -171.5519 XXXY= 29.9513 XXXZ= 0.0001 YYYX= 27.7913 YYYZ= -0.0001 ZZZX= -0.0003 ZZZY= 0.0002 XXYY= -81.3185 XXZZ= -72.1391 YYZZ= -66.1547 XXYZ= -0.0001 YYXZ= 0.0001 ZZXY= 14.8326 N-N= 2.130789278885D+02 E-N=-9.116182353508D+02 KE= 2.120109105304D+02 1\1\GINC-CX1-15-36-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\26 -Feb-2013\0\\# opt b3lyp/6-31g(d,p) nosymm geom=connectivity\\Ammonium Optimisation\\1,1\C,-0.1505659315,1.3324793591,1.2325747237\H,0.93958 12119,1.3271521771,1.2234389053\H,-0.5193903783,2.3583853007,1.2224989 327\H,-0.5195276848,0.8112698939,2.1161561302\C,-0.1503170636,-0.80253 18102,0.0000087168\H,-0.5190001461,-1.3073295108,0.8932152655\H,-0.518 9808467,-1.307333533,-0.8932036227\H,0.9398008821,-0.7912100627,0.0000 204139\C,-2.1629840913,0.6210944798,-0.0000089326\H,-2.5150323343,1.65 28747876,-0.0000227728\H,-2.5157041025,0.1053457587,-0.8933722008\H,-2 .5157148873,0.105366276,0.8933620081\C,-0.1505515378,1.332469309,-1.23 25744913\H,0.9395954632,1.3271719762,-1.2234087953\H,-0.5194751146,0.8 112328198,-2.1161559073\H,-0.519404289,2.3583654206,-1.2225283465\N,-0 .6534399096,0.6207497883,0.0000000532\\Version=EM64L-G09RevC.01\HF=-21 4.1812726\RMSD=6.335e-09\RMSF=2.102e-05\Dipole=0.0001177,-0.0001397,0. \Quadrupole=0.5558193,0.4112549,-0.9670742,-1.4486208,0.,0.0000007\PG= C01 [X(C4H12N1)]\\@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 5 minutes 56.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 17:04:31 2013.