Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89326/Gau-9708.inp" -scrdir="/home/scan-user-1/run/89326/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 9709. 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: ES64L-G09RevD.01 24-Apr-2013 5-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6643924.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conve r=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- [N(CH3)4]+_opt_631G ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.70161 2.22128 -1.2574 H -1.05812 1.71677 -2.13106 H -1.05842 3.23004 -1.2575 H 0.36839 2.22144 -1.25731 C -0.70164 0.04339 0. H 0.36836 0.04338 -0.00004 H -1.05828 -0.46099 0.87367 H -1.05834 -0.46101 -0.87363 C -0.70161 2.22128 1.2574 H -1.05824 3.2301 1.25739 H -1.05831 1.7169 2.13106 H 0.36839 2.22125 1.25742 C -2.75495 1.49535 0. H -3.11163 0.99264 -0.87463 H -3.11163 0.98925 0.87267 H -3.11161 2.50415 0.00196 N -1.21495 1.49533 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) 109.4713 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 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) 59.9979 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.0022 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 179.9979 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9979 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 59.9979 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0021 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0021 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 179.9979 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 59.9979 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9985 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9985 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0015 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.9985 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0015 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9985 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0015 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.9985 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9985 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 59.8889 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.1111 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 179.8889 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 179.8889 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 59.8889 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.1111 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.1111 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 179.8889 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.8889 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 -0.701611 2.221283 -1.257405 2 1 0 -1.058124 1.716771 -2.131056 3 1 0 -1.058425 3.230037 -1.257503 4 1 0 0.368389 2.221440 -1.257307 5 6 0 -0.701637 0.043395 0.000000 6 1 0 0.368363 0.043382 -0.000038 7 1 0 -1.058280 -0.460992 0.873670 8 1 0 -1.058341 -0.461015 -0.873632 9 6 0 -0.701611 2.221283 1.257405 10 1 0 -1.058244 3.230101 1.257392 11 1 0 -1.058305 1.716900 2.131056 12 1 0 0.368389 2.221248 1.257418 13 6 0 -2.754953 1.495346 0.000000 14 1 0 -3.111626 0.992643 -0.874628 15 1 0 -3.111626 0.989255 0.872672 16 1 0 -3.111608 2.504154 0.001956 17 7 0 -1.214953 1.495327 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 2.732960 3.062080 3.711025 2.514888 1.070000 7 H 3.444314 3.710935 4.262112 3.711050 1.070000 8 H 2.732995 2.514730 3.710959 3.062405 1.070000 9 C 2.514810 3.444314 2.733068 2.732888 2.514809 10 H 2.732966 3.711030 2.514894 3.062089 3.444314 11 H 3.444314 4.262112 3.711053 3.710933 2.732989 12 H 2.732990 3.710956 3.062398 2.514726 2.732965 13 C 2.514809 2.733067 2.732887 3.444314 2.514810 14 H 2.732077 2.513930 3.060745 3.710376 2.733878 15 H 3.444313 3.710597 3.711386 4.262111 2.732078 16 H 2.733878 3.063741 2.515691 3.711610 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 2.732994 2.732960 3.444314 0.000000 10 H 3.710999 3.710985 4.262112 1.070000 0.000000 11 H 3.062287 2.514803 3.710992 1.070000 1.747303 12 H 2.514815 3.062198 3.710993 1.070000 1.747303 13 C 3.444314 2.732995 2.732961 2.514809 2.732989 14 H 3.711647 3.063630 2.515770 3.444313 3.710540 15 H 3.710339 2.513851 3.060856 2.733877 3.063622 16 H 4.262111 3.710544 3.711440 2.732078 2.513846 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 2.732965 3.444314 0.000000 14 H 3.711443 4.262111 1.070000 0.000000 15 H 2.515775 3.711649 1.070000 1.747303 0.000000 16 H 3.060864 3.710337 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 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 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.882900 -0.184617 -1.248200 2 1 0 0.287770 -0.056527 -2.128151 3 1 0 1.668454 0.541840 -1.240042 4 1 0 1.305921 -1.167435 -1.243664 5 6 0 -1.130773 -1.045376 -0.011884 6 1 0 -0.707907 -2.028261 -0.007485 7 1 0 -1.744195 -0.917127 0.855391 8 1 0 -1.725885 -0.917071 -0.891816 9 6 0 0.856483 -0.184629 1.266471 10 1 0 1.642166 0.541687 1.274715 11 1 0 0.243044 -0.056331 2.133726 12 1 0 1.279328 -1.167524 1.270922 13 6 0 -0.608610 1.414621 -0.006387 14 1 0 -1.202132 1.543572 -0.887297 15 1 0 -1.223599 1.542224 0.859873 16 1 0 0.177034 2.140953 0.003827 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684125 4.4684121 4.4684107 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 210.8242938499 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.41D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473790. 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) = -214.175558952 A.U. after 13 cycles NFock= 13 Conv=0.13D-09 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64892 -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 1.66322 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 4.904608 0.392624 0.392626 0.392625 -0.041131 -0.002402 2 H 0.392624 0.496426 -0.024313 -0.024314 -0.002404 -0.000330 3 H 0.392626 -0.024313 0.496424 -0.024315 0.003393 0.000004 4 H 0.392625 -0.024314 -0.024315 0.496427 -0.002405 0.002702 5 C -0.041131 -0.002404 0.003393 -0.002405 4.904574 0.392627 6 H -0.002402 -0.000330 0.000004 0.002702 0.392627 0.496435 7 H 0.003393 0.000004 -0.000165 0.000004 0.392625 -0.024314 8 H -0.002405 0.002703 0.000004 -0.000330 0.392627 -0.024316 9 C -0.041133 0.003393 -0.002404 -0.002403 -0.041134 -0.002405 10 H -0.002403 0.000004 0.002703 -0.000330 0.003393 0.000004 11 H 0.003393 -0.000165 0.000004 0.000004 -0.002404 -0.000330 12 H -0.002406 0.000004 -0.000330 0.002704 -0.002402 0.002703 13 C -0.041133 -0.002411 -0.002397 0.003393 -0.041132 0.003393 14 H -0.002406 0.002708 -0.000332 0.000004 -0.002401 0.000003 15 H 0.003393 0.000004 0.000004 -0.000165 -0.002407 0.000004 16 H -0.002401 -0.000329 0.002698 0.000003 0.003393 -0.000165 17 N 0.240171 -0.026902 -0.026905 -0.026904 0.240160 -0.026902 7 8 9 10 11 12 1 C 0.003393 -0.002405 -0.041133 -0.002403 0.003393 -0.002406 2 H 0.000004 0.002703 0.003393 0.000004 -0.000165 0.000004 3 H -0.000165 0.000004 -0.002404 0.002703 0.000004 -0.000330 4 H 0.000004 -0.000330 -0.002403 -0.000330 0.000004 0.002704 5 C 0.392625 0.392627 -0.041134 0.003393 -0.002404 -0.002402 6 H -0.024314 -0.024316 -0.002405 0.000004 -0.000330 0.002703 7 H 0.496436 -0.024316 -0.002403 0.000004 0.002703 -0.000330 8 H -0.024316 0.496436 0.003393 -0.000165 0.000004 0.000004 9 C -0.002403 0.003393 4.904610 0.392625 0.392626 0.392625 10 H 0.000004 -0.000165 0.392625 0.496425 -0.024313 -0.024312 11 H 0.002703 0.000004 0.392626 -0.024313 0.496426 -0.024316 12 H -0.000330 0.000004 0.392625 -0.024312 -0.024316 0.496427 13 C -0.002411 -0.002396 -0.041132 -0.002412 -0.002396 0.003393 14 H -0.000329 0.002698 0.003393 0.000004 0.000004 -0.000165 15 H 0.002708 -0.000332 -0.002401 -0.000329 0.002698 0.000003 16 H 0.000004 0.000004 -0.002407 0.002708 -0.000332 0.000004 17 N -0.026901 -0.026906 0.240169 -0.026900 -0.026906 -0.026904 13 14 15 16 17 1 C -0.041133 -0.002406 0.003393 -0.002401 0.240171 2 H -0.002411 0.002708 0.000004 -0.000329 -0.026902 3 H -0.002397 -0.000332 0.000004 0.002698 -0.026905 4 H 0.003393 0.000004 -0.000165 0.000003 -0.026904 5 C -0.041132 -0.002401 -0.002407 0.003393 0.240160 6 H 0.003393 0.000003 0.000004 -0.000165 -0.026902 7 H -0.002411 -0.000329 0.002708 0.000004 -0.026901 8 H -0.002396 0.002698 -0.000332 0.000004 -0.026906 9 C -0.041132 0.003393 -0.002401 -0.002407 0.240169 10 H -0.002412 0.000004 -0.000329 0.002708 -0.026900 11 H -0.002396 0.000004 0.002698 -0.000332 -0.026906 12 H 0.003393 -0.000165 0.000003 0.000004 -0.026904 13 C 4.904600 0.392626 0.392626 0.392625 0.240168 14 H 0.392626 0.496428 -0.024314 -0.024314 -0.026904 15 H 0.392626 -0.024314 0.496428 -0.024314 -0.026904 16 H 0.392625 -0.024314 -0.024314 0.496429 -0.026903 17 N 0.240168 -0.026904 -0.026904 -0.026903 6.781734 Mulliken charges: 1 1 C -0.195013 2 H 0.183298 3 H 0.183301 4 H 0.183300 5 C -0.194972 6 H 0.183290 7 H 0.183289 8 H 0.183293 9 C -0.195011 10 H 0.183296 11 H 0.183302 12 H 0.183299 13 C -0.195002 14 H 0.183298 15 H 0.183298 16 H 0.183296 17 N -0.419561 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354885 5 C 0.354900 9 C 0.354886 13 C 0.354890 17 N -0.419561 Electronic spatial extent (au): = 457.7302 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4229 YY= -25.4229 ZZ= -25.4229 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2423 YYY= 1.1445 ZZZ= 0.0550 XYY= -1.6345 XXY= -0.7457 XXZ= -0.0385 XZZ= 1.8770 YZZ= -0.3987 YYZ= -0.0164 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.6314 YYYY= -172.4814 ZZZZ= -173.2868 XXXY= 3.8043 XXXZ= -0.1880 YYYX= -1.7714 YYYZ= -0.0153 ZZZX= 0.0951 ZZZY= -0.0717 XXYY= -55.6642 XXZZ= -54.8586 YYZZ= -64.0088 XXYZ= 0.0869 YYXZ= 0.0929 ZZXY= -2.0331 N-N= 2.108242938499D+02 E-N=-9.072956380869D+02 KE= 2.121355864182D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007598025 -0.010730326 0.018605948 2 1 -0.006331621 -0.008959467 -0.009920273 3 1 -0.006337669 0.013069780 0.002795764 4 1 0.014435111 -0.001610456 0.002798385 5 6 -0.007592730 0.021492847 -0.000003724 6 1 0.014431428 0.003234673 -0.000002155 7 1 -0.006334250 -0.004106847 0.012717472 8 1 -0.006336573 -0.004108810 -0.012718194 9 6 -0.007598538 -0.010741045 -0.018604050 10 1 -0.006333559 0.013070701 -0.002797176 11 1 -0.006335951 -0.008957579 0.009921508 12 1 0.014435380 -0.001615675 -0.002795635 13 6 0.022786002 -0.000000766 -0.000000930 14 1 -0.001766603 -0.007326316 -0.012728288 15 1 -0.001766273 -0.007361158 0.012708234 16 1 -0.001762685 0.014687776 0.000020449 17 7 0.000006556 -0.000037333 0.000002666 ------------------------------------------------------------------- Cartesian Forces: Max 0.022786002 RMS 0.009602421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017511576 RMS 0.006967096 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=-1.21092791D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03879530 RMS(Int)= 0.00033584 Iteration 2 RMS(Cart)= 0.00044855 RMS(Int)= 0.00010720 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010720 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 2.05956 R3 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R4 2.91018 -0.01748 0.00000 -0.05881 -0.05881 2.85137 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 -0.01751 0.00000 -0.05890 -0.05890 2.85128 R9 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 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 0.01444 0.00000 0.03755 0.03755 2.05956 R16 2.91018 -0.01749 0.00000 -0.05883 -0.05883 2.85135 A1 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A2 1.91063 0.00327 0.00000 0.01897 0.01877 1.92941 A3 1.91063 -0.00327 0.00000 -0.01898 -0.01917 1.89146 A4 1.91063 0.00326 0.00000 0.01897 0.01877 1.92940 A5 1.91063 -0.00327 0.00000 -0.01898 -0.01917 1.89146 A6 1.91063 -0.00326 0.00000 -0.01896 -0.01916 1.89148 A7 1.91063 0.00327 0.00000 0.01901 0.01880 1.92944 A8 1.91063 0.00327 0.00000 0.01900 0.01880 1.92943 A9 1.91063 -0.00327 0.00000 -0.01899 -0.01919 1.89145 A10 1.91063 0.00327 0.00000 0.01900 0.01879 1.92943 A11 1.91063 -0.00327 0.00000 -0.01901 -0.01920 1.89143 A12 1.91063 -0.00327 0.00000 -0.01900 -0.01920 1.89144 A13 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A14 1.91063 0.00327 0.00000 0.01897 0.01877 1.92941 A15 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A16 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A17 1.91063 -0.00327 0.00000 -0.01898 -0.01917 1.89146 A18 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A19 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A20 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A21 1.91063 -0.00326 0.00000 -0.01896 -0.01915 1.89148 A22 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A23 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A24 1.91063 -0.00327 0.00000 -0.01902 -0.01921 1.89142 A25 1.91063 0.00000 0.00000 0.00002 0.00002 1.91066 A26 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91062 A27 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91060 A28 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A29 1.91063 0.00000 0.00000 0.00003 0.00003 1.91067 A30 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91061 D1 1.04700 0.00000 0.00000 -0.00003 -0.00003 1.04698 D2 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D3 -1.04739 0.00000 0.00000 -0.00006 -0.00006 -1.04745 D4 3.14140 0.00000 0.00000 -0.00003 -0.00003 3.14137 D5 -1.04739 0.00000 0.00000 -0.00001 -0.00001 -1.04740 D6 1.04700 0.00000 0.00000 -0.00007 -0.00007 1.04694 D7 -1.04739 0.00000 0.00000 -0.00003 -0.00003 -1.04742 D8 1.04700 0.00000 0.00000 0.00000 0.00000 1.04700 D9 3.14140 0.00000 0.00000 -0.00007 -0.00007 3.14133 D10 1.04716 0.00000 0.00000 -0.00004 -0.00004 1.04712 D11 -1.04724 0.00000 0.00000 -0.00004 -0.00004 -1.04728 D12 3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14151 D13 3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14153 D14 1.04716 0.00000 0.00000 -0.00004 -0.00004 1.04712 D15 -1.04723 0.00000 0.00000 -0.00003 -0.00003 -1.04727 D16 -1.04723 0.00000 0.00000 -0.00004 -0.00004 -1.04727 D17 3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14151 D18 1.04716 0.00000 0.00000 -0.00004 -0.00004 1.04712 D19 1.04717 0.00000 0.00000 -0.00007 -0.00007 1.04710 D20 3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14152 D21 -1.04722 0.00000 0.00000 -0.00001 -0.00001 -1.04723 D22 3.14157 0.00000 0.00000 -0.00008 -0.00008 3.14149 D23 -1.04722 0.00000 0.00000 -0.00005 -0.00005 -1.04727 D24 1.04717 0.00000 0.00000 -0.00001 -0.00001 1.04716 D25 -1.04722 0.00000 0.00000 -0.00008 -0.00008 -1.04730 D26 1.04717 0.00000 0.00000 -0.00005 -0.00005 1.04712 D27 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 D28 1.04526 0.00001 0.00000 0.00039 0.00039 1.04565 D29 -1.04914 0.00000 0.00000 0.00036 0.00036 -1.04878 D30 3.13965 0.00000 0.00000 0.00033 0.00033 3.13998 D31 3.13965 0.00001 0.00000 0.00041 0.00041 3.14006 D32 1.04526 0.00001 0.00000 0.00038 0.00038 1.04564 D33 -1.04914 0.00000 0.00000 0.00035 0.00035 -1.04879 D34 -1.04914 0.00001 0.00000 0.00039 0.00039 -1.04874 D35 3.13965 0.00000 0.00000 0.00036 0.00036 3.14002 D36 1.04526 0.00000 0.00000 0.00034 0.00034 1.04560 Item Value Threshold Converged? Maximum Force 0.017512 0.000015 NO RMS Force 0.006967 0.000010 NO Maximum Displacement 0.094986 0.000060 NO RMS Displacement 0.039163 0.000040 NO Predicted change in Energy=-6.293190D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711996 2.206635 -1.231967 2 1 0 -1.084886 1.678937 -2.109637 3 1 0 -1.085267 3.230433 -1.213940 4 1 0 0.377676 2.196406 -1.213781 5 6 0 -0.712003 0.072741 -0.000038 6 1 0 0.377662 0.093646 -0.000119 7 1 0 -1.085033 -0.423497 0.895733 8 1 0 -1.085157 -0.423496 -0.895761 9 6 0 -0.711995 2.206559 1.232006 10 1 0 -1.085010 3.230448 1.213894 11 1 0 -1.085136 1.678983 2.109644 12 1 0 0.377677 2.196056 1.213972 13 6 0 -2.723808 1.495337 -0.000002 14 1 0 -3.067368 0.979637 -0.896573 15 1 0 -3.067366 0.976771 0.894914 16 1 0 -3.067253 2.529680 0.001655 17 7 0 -1.214940 1.495282 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089870 0.000000 3 H 1.089870 1.791483 0.000000 4 H 1.089872 1.791485 1.791483 0.000000 5 C 2.463971 2.677557 3.403513 2.677784 0.000000 6 H 2.677597 3.016995 3.667826 2.427875 1.089865 7 H 3.403507 3.667761 4.219232 3.667895 1.089866 8 H 2.677662 2.427698 3.667756 3.017434 1.089869 9 C 2.463973 3.403528 2.677741 2.677566 2.463963 10 H 2.677606 3.667839 2.427835 3.017002 3.403510 11 H 3.403530 4.219281 3.667862 3.667792 2.677686 12 H 2.677707 3.667816 3.017432 2.427753 2.677628 13 C 2.463954 2.677748 2.677502 3.403522 2.463968 14 H 2.676900 2.427093 3.015879 3.667353 2.678428 15 H 3.403522 3.667505 3.668102 4.219291 2.676928 16 H 2.678324 3.018459 2.428373 3.668227 3.403492 17 N 1.508880 2.121606 2.121607 2.121619 1.508830 6 7 8 9 10 6 H 0.000000 7 H 1.791497 0.000000 8 H 1.791494 1.791494 0.000000 9 C 2.677663 2.677579 3.403503 0.000000 10 H 3.667800 3.667770 4.219236 1.089870 0.000000 11 H 3.017312 2.427756 3.667817 1.089872 1.791483 12 H 2.427786 3.017093 3.667822 1.089872 1.791486 13 C 3.403506 2.677657 2.677589 2.463954 2.677650 14 H 3.668356 3.018409 2.428568 3.403522 3.667419 15 H 3.667316 2.427013 3.016027 2.678392 3.018368 16 H 4.219206 3.667400 3.668148 2.676829 2.426909 17 N 2.121547 2.121538 2.121542 1.508876 2.121608 11 12 13 14 15 11 H 0.000000 12 H 1.791485 0.000000 13 C 2.677607 3.403520 0.000000 14 H 3.668197 4.219290 1.089871 0.000000 15 H 2.428561 3.668348 1.089871 1.791489 0.000000 16 H 3.015973 3.667228 1.089873 1.791492 1.791491 17 N 2.121601 2.121613 1.508868 2.121608 2.121605 16 17 16 H 0.000000 17 N 2.121567 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296707 -0.026181 0.771068 2 1 0 2.070186 -0.446171 0.128298 3 1 0 1.548321 0.995583 1.054804 4 1 0 1.157295 -0.645807 1.656759 5 6 0 -0.372124 -1.404733 -0.406112 6 1 0 -0.486903 -2.004313 0.496737 7 1 0 -1.309492 -1.365040 -0.960706 8 1 0 0.425883 -1.804221 -1.031739 9 6 0 -1.090079 0.577894 0.868582 10 1 0 -0.803467 1.590724 1.151148 11 1 0 -2.016854 0.588522 0.295174 12 1 0 -1.194467 -0.050829 1.752681 13 6 0 0.165499 0.853025 -1.233536 14 1 0 0.956744 0.421270 -1.846183 15 1 0 -0.779249 0.858261 -1.776898 16 1 0 0.432049 1.862219 -0.920006 17 7 0 -0.000009 -0.000033 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6303998 4.6303767 4.6303494 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.3530055097 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.97D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.715996 0.270368 0.634541 -0.107750 Ang= 88.55 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473790. 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) = -214.181108819 A.U. after 12 cycles NFock= 12 Conv=0.31D-09 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000841531 -0.001195818 0.002075908 2 1 0.000645272 0.000916753 -0.000914865 3 1 0.000646622 0.000334518 -0.001251826 4 1 0.000097435 0.000717933 -0.001245144 5 6 -0.000852200 0.002396897 -0.000008302 6 1 0.000107259 -0.001448261 0.000000009 7 1 0.000649776 -0.001255238 -0.000332836 8 1 0.000648413 -0.001258508 0.000335588 9 6 -0.000850134 -0.001204862 -0.002076394 10 1 0.000647831 0.000333415 0.001248220 11 1 0.000650058 0.000914430 0.000919837 12 1 0.000100787 0.000719261 0.001250041 13 6 0.002541338 0.000002906 0.000004887 14 1 -0.001392302 0.000187298 0.000337833 15 1 -0.001386988 0.000199514 -0.000333458 16 1 -0.001403950 -0.000390226 -0.000010970 17 7 -0.000007687 0.000029988 0.000001471 ------------------------------------------------------------------- Cartesian Forces: Max 0.002541338 RMS 0.001000340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001660016 RMS 0.000899812 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 0.04733 Eigenvalues --- 0.04733 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=-2.42127212D-04 EMin= 2.29999932D-03 Quartic linear search produced a step of -0.07894. Iteration 1 RMS(Cart)= 0.00804859 RMS(Int)= 0.00002885 Iteration 2 RMS(Cart)= 0.00002551 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 -0.00296 0.00408 0.00111 2.06067 R2 2.05956 0.00007 -0.00296 0.00408 0.00111 2.06067 R3 2.05956 0.00007 -0.00296 0.00407 0.00111 2.06067 R4 2.85137 0.00164 0.00464 -0.00088 0.00376 2.85514 R5 2.05955 0.00008 -0.00296 0.00410 0.00113 2.06068 R6 2.05955 0.00008 -0.00296 0.00409 0.00112 2.06067 R7 2.05955 0.00008 -0.00296 0.00409 0.00112 2.06068 R8 2.85128 0.00166 0.00465 -0.00082 0.00383 2.85511 R9 2.05956 0.00007 -0.00296 0.00407 0.00111 2.06067 R10 2.05956 0.00008 -0.00296 0.00409 0.00112 2.06068 R11 2.05956 0.00007 -0.00296 0.00408 0.00112 2.06068 R12 2.85136 0.00164 0.00464 -0.00088 0.00376 2.85512 R13 2.05956 0.00007 -0.00296 0.00408 0.00112 2.06067 R14 2.05956 0.00007 -0.00296 0.00407 0.00111 2.06066 R15 2.05956 0.00007 -0.00296 0.00408 0.00111 2.06068 R16 2.85135 0.00164 0.00464 -0.00087 0.00378 2.85512 A1 1.92940 -0.00149 -0.00148 -0.00655 -0.00805 1.92135 A2 1.92941 -0.00148 -0.00148 -0.00653 -0.00803 1.92138 A3 1.89146 0.00155 0.00151 0.00684 0.00833 1.89979 A4 1.92940 -0.00148 -0.00148 -0.00653 -0.00803 1.92137 A5 1.89146 0.00155 0.00151 0.00685 0.00834 1.89980 A6 1.89148 0.00154 0.00151 0.00677 0.00826 1.89974 A7 1.92944 -0.00149 -0.00148 -0.00658 -0.00809 1.92135 A8 1.92943 -0.00149 -0.00148 -0.00657 -0.00808 1.92135 A9 1.89145 0.00156 0.00151 0.00685 0.00834 1.89979 A10 1.92943 -0.00149 -0.00148 -0.00658 -0.00808 1.92134 A11 1.89143 0.00156 0.00152 0.00685 0.00834 1.89977 A12 1.89144 0.00156 0.00152 0.00688 0.00838 1.89981 A13 1.92940 -0.00149 -0.00148 -0.00653 -0.00803 1.92137 A14 1.92941 -0.00149 -0.00148 -0.00654 -0.00804 1.92136 A15 1.89147 0.00155 0.00151 0.00682 0.00831 1.89978 A16 1.92940 -0.00149 -0.00148 -0.00657 -0.00807 1.92133 A17 1.89146 0.00156 0.00151 0.00686 0.00835 1.89981 A18 1.89147 0.00155 0.00151 0.00680 0.00829 1.89977 A19 1.92941 -0.00148 -0.00148 -0.00655 -0.00805 1.92136 A20 1.92941 -0.00149 -0.00148 -0.00657 -0.00807 1.92134 A21 1.89148 0.00155 0.00151 0.00679 0.00828 1.89976 A22 1.92941 -0.00149 -0.00148 -0.00652 -0.00803 1.92138 A23 1.89147 0.00154 0.00151 0.00676 0.00825 1.89972 A24 1.89142 0.00157 0.00152 0.00694 0.00843 1.89985 A25 1.91066 0.00000 0.00000 -0.00003 -0.00003 1.91063 A26 1.91062 0.00000 0.00000 0.00001 0.00001 1.91063 A27 1.91060 0.00000 0.00000 0.00005 0.00005 1.91066 A28 1.91065 0.00000 0.00000 -0.00004 -0.00004 1.91061 A29 1.91067 0.00000 0.00000 -0.00004 -0.00004 1.91062 A30 1.91061 0.00000 0.00000 0.00005 0.00005 1.91066 D1 1.04698 0.00000 0.00000 0.00014 0.00014 1.04712 D2 3.14140 0.00000 0.00000 0.00008 0.00008 3.14148 D3 -1.04745 0.00000 0.00000 0.00018 0.00018 -1.04727 D4 3.14137 0.00000 0.00000 0.00015 0.00015 3.14152 D5 -1.04740 0.00000 0.00000 0.00009 0.00009 -1.04731 D6 1.04694 0.00000 0.00001 0.00018 0.00019 1.04713 D7 -1.04742 0.00000 0.00000 0.00015 0.00015 -1.04727 D8 1.04700 0.00000 0.00000 0.00009 0.00009 1.04709 D9 3.14133 0.00000 0.00001 0.00018 0.00019 3.14152 D10 1.04712 0.00000 0.00000 -0.00028 -0.00028 1.04685 D11 -1.04728 0.00000 0.00000 -0.00025 -0.00024 -1.04752 D12 3.14151 0.00000 0.00000 -0.00026 -0.00026 3.14126 D13 3.14153 0.00000 0.00000 -0.00030 -0.00030 3.14123 D14 1.04712 0.00000 0.00000 -0.00027 -0.00026 1.04686 D15 -1.04727 0.00000 0.00000 -0.00028 -0.00027 -1.04754 D16 -1.04727 0.00000 0.00000 -0.00030 -0.00029 -1.04757 D17 3.14151 0.00000 0.00000 -0.00026 -0.00026 3.14125 D18 1.04712 0.00000 0.00000 -0.00027 -0.00027 1.04685 D19 1.04710 0.00000 0.00001 -0.00004 -0.00004 1.04706 D20 3.14152 0.00000 0.00000 -0.00010 -0.00010 3.14143 D21 -1.04723 0.00000 0.00000 -0.00014 -0.00014 -1.04737 D22 3.14149 0.00000 0.00001 -0.00001 0.00000 3.14149 D23 -1.04727 0.00000 0.00000 -0.00006 -0.00006 -1.04733 D24 1.04716 0.00000 0.00000 -0.00011 -0.00010 1.04705 D25 -1.04730 0.00000 0.00001 -0.00003 -0.00003 -1.04733 D26 1.04712 0.00000 0.00000 -0.00009 -0.00008 1.04704 D27 3.14155 0.00000 0.00000 -0.00013 -0.00013 3.14142 D28 1.04565 0.00001 -0.00003 0.00188 0.00185 1.04750 D29 -1.04878 0.00001 -0.00003 0.00191 0.00188 -1.04690 D30 3.13998 0.00001 -0.00003 0.00195 0.00193 -3.14127 D31 3.14006 0.00000 -0.00003 0.00182 0.00179 -3.14134 D32 1.04564 0.00000 -0.00003 0.00185 0.00182 1.04745 D33 -1.04879 0.00000 -0.00003 0.00189 0.00186 -1.04692 D34 -1.04874 0.00000 -0.00003 0.00187 0.00184 -1.04691 D35 3.14002 0.00001 -0.00003 0.00190 0.00187 -3.14130 D36 1.04560 0.00001 -0.00003 0.00194 0.00191 1.04751 Item Value Threshold Converged? Maximum Force 0.001660 0.000015 NO RMS Force 0.000900 0.000010 NO Maximum Displacement 0.020751 0.000060 NO RMS Displacement 0.008055 0.000040 NO Predicted change in Energy=-1.630681D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711298 2.207788 -1.233484 2 1 0 -1.080239 1.685994 -2.117065 3 1 0 -1.080394 3.233831 -1.223128 4 1 0 0.379096 2.201910 -1.223113 5 6 0 -0.711349 0.070893 -0.000241 6 1 0 0.379052 0.082720 -0.000562 7 1 0 -1.080122 -0.433308 0.893566 8 1 0 -1.080655 -0.433243 -0.893869 9 6 0 -0.711351 2.207338 1.233749 10 1 0 -1.080247 3.233453 1.223607 11 1 0 -1.080502 1.685369 2.117147 12 1 0 0.379048 2.201264 1.223575 13 6 0 -2.725838 1.495324 -0.000036 14 1 0 -3.078099 0.979212 -0.893706 15 1 0 -3.078099 0.979395 0.893733 16 1 0 -3.078234 2.527276 -0.000166 17 7 0 -1.214972 1.495343 -0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090459 0.000000 3 H 1.090460 1.787435 0.000000 4 H 1.090459 1.787450 1.787448 0.000000 5 C 2.467226 2.688042 3.411132 2.688070 0.000000 6 H 2.687912 3.029785 3.681596 2.446548 1.090464 7 H 3.411123 3.681758 4.234182 3.681579 1.090461 8 H 2.688272 2.446911 3.681826 3.030397 1.090464 9 C 2.467233 3.411133 2.688145 2.687987 2.467211 10 H 2.688012 3.681673 2.446734 3.029884 3.411110 11 H 3.411152 4.234212 3.681735 3.681654 2.688148 12 H 2.688129 3.681698 3.030268 2.446689 2.687968 13 C 2.467259 2.688152 2.688093 3.411128 2.467219 14 H 2.688233 2.446956 3.030289 3.681806 2.687904 15 H 3.411121 3.681797 3.681630 4.234120 2.688136 16 H 2.688035 3.030017 2.446675 3.681656 3.411153 17 N 1.510872 2.129893 2.129901 2.129855 1.510859 6 7 8 9 10 6 H 0.000000 7 H 1.787439 0.000000 8 H 1.787444 1.787435 0.000000 9 C 2.688216 2.687885 3.411131 0.000000 10 H 3.681747 3.681584 4.234189 1.090458 0.000000 11 H 3.030425 2.446618 3.681675 1.090466 1.787450 12 H 2.446782 3.029695 3.681702 1.090463 1.787444 13 C 3.411127 2.688220 2.687924 2.467255 2.688190 14 H 3.681480 3.030093 2.446388 3.411137 3.681851 15 H 3.681804 2.446966 3.029992 2.687927 3.030017 16 H 4.234228 3.681883 3.681536 2.688316 2.447092 17 N 2.129886 2.129870 2.129901 1.510867 2.129883 11 12 13 14 15 11 H 0.000000 12 H 1.787429 0.000000 13 C 2.688069 3.411143 0.000000 14 H 3.681615 4.234165 1.090461 0.000000 15 H 2.446535 3.681525 1.090456 1.787439 0.000000 16 H 3.030306 3.681933 1.090463 1.787433 1.787453 17 N 2.129912 2.129876 1.510866 2.129868 2.129839 16 17 16 H 0.000000 17 N 2.129937 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.634292 1.370037 -0.058440 2 1 0 0.009649 2.021668 -0.670239 3 1 0 0.709878 1.766804 0.954460 4 1 0 1.627081 1.280009 -0.500442 5 6 0 -0.111692 -0.563289 -1.397456 6 1 0 0.887240 -0.636860 -1.828541 7 1 0 -0.569956 -1.551309 -1.343462 8 1 0 -0.730492 0.104210 -1.997990 9 6 0 0.855021 -0.915188 0.845034 10 1 0 0.928982 -0.499423 1.850404 11 1 0 0.388360 -1.900118 0.880476 12 1 0 1.845896 -0.986261 0.395339 13 6 0 -1.377619 0.108448 0.610869 14 1 0 -1.985681 0.770330 -0.006609 15 1 0 -1.825530 -0.885063 0.648344 16 1 0 -1.285378 0.515917 1.618127 17 7 0 -0.000008 0.000007 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6102401 4.6101922 4.6101349 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.9403596636 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.03D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.541535 -0.397529 -0.509168 -0.538013 Ang=-114.42 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473790. 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) = -214.181266681 A.U. after 10 cycles NFock= 10 Conv=0.40D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000232921 -0.000328395 0.000564461 2 1 0.000098711 0.000137427 0.000141834 3 1 0.000099188 -0.000193668 -0.000046965 4 1 -0.000216678 0.000037580 -0.000054010 5 6 -0.000225620 0.000640348 0.000002840 6 1 -0.000218750 -0.000056943 0.000000406 7 1 0.000102270 0.000050990 -0.000193899 8 1 0.000102503 0.000059394 0.000191144 9 6 -0.000222309 -0.000322741 -0.000556078 10 1 0.000094495 -0.000192621 0.000050831 11 1 0.000097538 0.000139771 -0.000149788 12 1 -0.000216499 0.000032733 0.000047465 13 6 0.000691758 -0.000009456 -0.000000060 14 1 0.000015786 0.000112153 0.000194206 15 1 0.000010105 0.000109025 -0.000192107 16 1 0.000022083 -0.000223967 0.000008574 17 7 -0.000001660 0.000008371 -0.000008854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691758 RMS 0.000220765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000741745 RMS 0.000185768 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= -1.58D-04 DEPred=-1.63D-04 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 4.14D-02 DXNew= 8.4853D-01 1.2423D-01 Trust test= 9.68D-01 RLast= 4.14D-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 0.05830 0.05831 0.05831 0.05831 Eigenvalues --- 0.14384 0.14384 0.15082 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 0.28519 0.34502 0.37208 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.12111037D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99157 0.00843 Iteration 1 RMS(Cart)= 0.00091144 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06067 -0.00021 -0.00001 -0.00050 -0.00051 2.06016 R2 2.06067 -0.00022 -0.00001 -0.00051 -0.00052 2.06016 R3 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R4 2.85514 -0.00074 -0.00003 -0.00246 -0.00249 2.85264 R5 2.06068 -0.00022 -0.00001 -0.00051 -0.00052 2.06016 R6 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R7 2.06068 -0.00022 -0.00001 -0.00051 -0.00052 2.06016 R8 2.85511 -0.00073 -0.00003 -0.00243 -0.00246 2.85265 R9 2.06067 -0.00021 -0.00001 -0.00050 -0.00050 2.06016 R10 2.06068 -0.00022 -0.00001 -0.00051 -0.00052 2.06016 R11 2.06068 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R12 2.85512 -0.00074 -0.00003 -0.00245 -0.00248 2.85264 R13 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R14 2.06066 -0.00021 -0.00001 -0.00050 -0.00051 2.06016 R15 2.06068 -0.00022 -0.00001 -0.00051 -0.00051 2.06016 R16 2.85512 -0.00074 -0.00003 -0.00245 -0.00248 2.85264 A1 1.92135 -0.00005 0.00007 -0.00068 -0.00062 1.92073 A2 1.92138 -0.00006 0.00007 -0.00071 -0.00064 1.92073 A3 1.89979 0.00006 -0.00007 0.00071 0.00064 1.90043 A4 1.92137 -0.00006 0.00007 -0.00075 -0.00068 1.92069 A5 1.89980 0.00006 -0.00007 0.00070 0.00063 1.90043 A6 1.89974 0.00007 -0.00007 0.00078 0.00071 1.90044 A7 1.92135 -0.00006 0.00007 -0.00072 -0.00065 1.92070 A8 1.92135 -0.00006 0.00007 -0.00071 -0.00065 1.92071 A9 1.89979 0.00006 -0.00007 0.00073 0.00066 1.90045 A10 1.92134 -0.00006 0.00007 -0.00069 -0.00062 1.92072 A11 1.89977 0.00006 -0.00007 0.00076 0.00069 1.90046 A12 1.89981 0.00005 -0.00007 0.00068 0.00061 1.90042 A13 1.92137 -0.00006 0.00007 -0.00071 -0.00065 1.92072 A14 1.92136 -0.00006 0.00007 -0.00070 -0.00063 1.92073 A15 1.89978 0.00006 -0.00007 0.00071 0.00064 1.90042 A16 1.92133 -0.00005 0.00007 -0.00067 -0.00060 1.92073 A17 1.89981 0.00005 -0.00007 0.00068 0.00061 1.90042 A18 1.89977 0.00006 -0.00007 0.00074 0.00067 1.90044 A19 1.92136 -0.00006 0.00007 -0.00071 -0.00064 1.92072 A20 1.92134 -0.00005 0.00007 -0.00069 -0.00062 1.92072 A21 1.89976 0.00006 -0.00007 0.00076 0.00069 1.90045 A22 1.92138 -0.00006 0.00007 -0.00075 -0.00068 1.92070 A23 1.89972 0.00007 -0.00007 0.00080 0.00073 1.90046 A24 1.89985 0.00005 -0.00007 0.00064 0.00057 1.90042 A25 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91062 A27 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A28 1.91061 0.00000 0.00000 0.00003 0.00003 1.91064 A29 1.91062 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91066 0.00000 0.00000 -0.00004 -0.00004 1.91062 D1 1.04712 0.00000 0.00000 -0.00035 -0.00035 1.04677 D2 3.14148 0.00000 0.00000 -0.00031 -0.00031 3.14117 D3 -1.04727 0.00000 0.00000 -0.00036 -0.00036 -1.04763 D4 3.14152 0.00000 0.00000 -0.00034 -0.00034 3.14118 D5 -1.04731 0.00000 0.00000 -0.00030 -0.00030 -1.04761 D6 1.04713 0.00000 0.00000 -0.00035 -0.00035 1.04678 D7 -1.04727 0.00000 0.00000 -0.00037 -0.00037 -1.04764 D8 1.04709 0.00000 0.00000 -0.00033 -0.00033 1.04676 D9 3.14152 0.00000 0.00000 -0.00038 -0.00038 3.14114 D10 1.04685 0.00000 0.00000 0.00049 0.00049 1.04734 D11 -1.04752 0.00000 0.00000 0.00047 0.00047 -1.04705 D12 3.14126 0.00000 0.00000 0.00050 0.00050 -3.14143 D13 3.14123 0.00000 0.00000 0.00051 0.00051 -3.14145 D14 1.04686 0.00000 0.00000 0.00049 0.00049 1.04735 D15 -1.04754 0.00000 0.00000 0.00051 0.00052 -1.04703 D16 -1.04757 0.00000 0.00000 0.00052 0.00052 -1.04705 D17 3.14125 0.00000 0.00000 0.00050 0.00050 -3.14143 D18 1.04685 0.00000 0.00000 0.00053 0.00053 1.04737 D19 1.04706 0.00000 0.00000 0.00031 0.00031 1.04737 D20 3.14143 0.00000 0.00000 0.00034 0.00034 -3.14142 D21 -1.04737 0.00000 0.00000 0.00033 0.00033 -1.04704 D22 3.14149 0.00000 0.00000 0.00026 0.00026 -3.14144 D23 -1.04733 0.00000 0.00000 0.00029 0.00029 -1.04704 D24 1.04705 0.00000 0.00000 0.00029 0.00029 1.04734 D25 -1.04733 0.00000 0.00000 0.00029 0.00029 -1.04704 D26 1.04704 0.00000 0.00000 0.00032 0.00032 1.04736 D27 3.14142 0.00000 0.00000 0.00032 0.00032 -3.14145 D28 1.04750 0.00000 -0.00002 -0.00076 -0.00077 1.04672 D29 -1.04690 0.00000 -0.00002 -0.00077 -0.00079 -1.04769 D30 -3.14127 0.00000 -0.00002 -0.00079 -0.00080 3.14111 D31 -3.14134 0.00000 -0.00002 -0.00069 -0.00071 3.14114 D32 1.04745 0.00000 -0.00002 -0.00071 -0.00073 1.04673 D33 -1.04692 0.00000 -0.00002 -0.00072 -0.00074 -1.04766 D34 -1.04691 0.00000 -0.00002 -0.00075 -0.00076 -1.04767 D35 -3.14130 0.00000 -0.00002 -0.00076 -0.00078 3.14111 D36 1.04751 0.00000 -0.00002 -0.00078 -0.00079 1.04671 Item Value Threshold Converged? Maximum Force 0.000742 0.000015 NO RMS Force 0.000186 0.000010 NO Maximum Displacement 0.002521 0.000060 NO RMS Displacement 0.000912 0.000040 NO Predicted change in Energy=-4.795745D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711748 2.207052 -1.232478 2 1 0 -1.080035 1.685601 -2.116204 3 1 0 -1.080676 3.232874 -1.222945 4 1 0 0.378384 2.201853 -1.222637 5 6 0 -0.711825 0.072081 -0.000161 6 1 0 0.378306 0.083136 -0.000020 7 1 0 -1.080569 -0.432694 0.893006 8 1 0 -1.080348 -0.432382 -0.893593 9 6 0 -0.711728 2.206796 1.232602 10 1 0 -1.080460 3.232692 1.223153 11 1 0 -1.080233 1.685313 2.116214 12 1 0 0.378407 2.201343 1.222884 13 6 0 -2.724504 1.495376 0.000038 14 1 0 -3.077455 0.980168 -0.893550 15 1 0 -3.077414 0.979139 0.893046 16 1 0 -3.077355 2.526885 0.000652 17 7 0 -1.214952 1.495325 -0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090192 0.000000 3 H 1.090187 1.786607 0.000000 4 H 1.090189 1.786607 1.786578 0.000000 5 C 2.465098 2.686386 3.409086 2.686807 0.000000 6 H 2.686669 3.028678 3.680357 2.446171 1.090188 7 H 3.409102 3.680017 4.232451 3.680398 1.090191 8 H 2.686508 2.445533 3.680024 3.029086 1.090190 9 C 2.465080 3.409075 2.686758 2.686366 2.465099 10 H 2.686636 3.680326 2.446099 3.028654 3.409084 11 H 3.409067 4.232419 3.680344 3.679987 2.686501 12 H 2.686498 3.680021 3.029036 2.445521 2.686671 13 C 2.465110 2.686809 2.686402 3.409099 2.465085 14 H 2.686389 2.445855 3.028252 3.680168 2.686814 15 H 3.409106 3.680244 3.680177 4.232456 2.686370 16 H 2.686820 3.029541 2.445881 3.680246 3.409075 17 N 1.509555 2.129013 2.129010 2.129020 1.509556 6 7 8 9 10 6 H 0.000000 7 H 1.786587 0.000000 8 H 1.786590 1.786599 0.000000 9 C 2.686534 2.686685 3.409083 0.000000 10 H 3.680198 3.680225 4.232421 1.090191 0.000000 11 H 3.028657 2.445853 3.680160 1.090189 1.786600 12 H 2.445873 3.029122 3.680210 1.090192 1.786610 13 C 3.409084 2.686516 2.686648 2.465076 2.686478 14 H 3.680401 3.029112 2.446168 3.409076 3.679985 15 H 3.679999 2.445539 3.028654 2.686803 3.029076 16 H 4.232435 3.680022 3.680350 2.686326 2.445458 17 N 2.129026 2.129035 2.129007 1.509553 2.129003 11 12 13 14 15 11 H 0.000000 12 H 1.786605 0.000000 13 C 2.686616 3.409076 0.000000 14 H 3.680327 4.232439 1.090189 0.000000 15 H 2.446130 3.680390 1.090188 1.786596 0.000000 16 H 3.028588 3.679962 1.090190 1.786597 1.786585 17 N 2.128999 2.129017 1.509552 2.129020 2.129027 16 17 16 H 0.000000 17 N 2.129005 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.268207 0.305353 0.759723 2 1 0 1.016531 0.885054 1.648050 3 1 0 1.741712 -0.633427 1.047808 4 1 0 1.935815 0.878566 0.116109 5 6 0 -0.667310 1.292012 -0.405176 6 1 0 0.015154 1.857856 -1.039662 7 1 0 -1.581322 1.060636 -0.952499 8 1 0 -0.903769 1.863694 0.492477 9 6 0 0.333666 -0.802629 -1.234174 10 1 0 0.814539 -1.732827 -0.930845 11 1 0 -0.588069 -1.017528 -1.775225 12 1 0 1.008515 -0.220439 -1.861989 13 6 0 -0.934563 -0.794736 0.879622 14 1 0 -1.168712 -0.207033 1.767480 15 1 0 -1.846596 -1.009434 0.322296 16 1 0 -0.443811 -1.725147 1.166000 17 7 0 0.000002 0.000004 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168254 4.6168018 4.6167369 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0767348684 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.693353 -0.649892 -0.273815 0.148079 Ang= -92.21 deg. Keep R1 ints in memory in canonical form, NReq=43473790. 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) = -214.181273813 A.U. after 7 cycles NFock= 7 Conv=0.67D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022730 -0.000028308 0.000051796 2 1 0.000007703 0.000007448 0.000014249 3 1 0.000008134 -0.000016054 -0.000007520 4 1 -0.000021059 -0.000003050 -0.000004860 5 6 -0.000021874 0.000057050 -0.000003134 6 1 -0.000016817 -0.000004366 -0.000002084 7 1 0.000007080 0.000011767 -0.000012154 8 1 0.000008635 0.000004778 0.000017078 9 6 -0.000028143 -0.000027444 -0.000047358 10 1 0.000013082 -0.000016465 -0.000002237 11 1 0.000010595 0.000013402 -0.000011602 12 1 -0.000019551 0.000002671 0.000005702 13 6 0.000060817 0.000003674 -0.000006896 14 1 0.000001551 0.000006944 0.000018169 15 1 0.000002746 0.000011092 -0.000013596 16 1 -0.000001483 -0.000018987 -0.000004848 17 7 0.000011311 -0.000004151 0.000009294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060817 RMS 0.000019856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072928 RMS 0.000017061 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= -7.13D-06 DEPred=-4.80D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 6.88D-03 DXNew= 8.4853D-01 2.0631D-02 Trust test= 1.49D+00 RLast= 6.88D-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 0.05823 0.05823 Eigenvalues --- 0.05824 0.05824 0.05824 0.05824 0.05825 Eigenvalues --- 0.14379 0.14384 0.14721 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16014 0.28518 Eigenvalues --- 0.28519 0.28519 0.32831 0.36933 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.60321692D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09537 -0.09611 0.00075 Iteration 1 RMS(Cart)= 0.00036635 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 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 2.06016 -0.00002 -0.00005 0.00001 -0.00004 2.06011 R3 2.06016 -0.00002 -0.00005 -0.00001 -0.00006 2.06010 R4 2.85264 -0.00007 -0.00024 -0.00003 -0.00027 2.85238 R5 2.06016 -0.00002 -0.00005 0.00001 -0.00004 2.06011 R6 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R7 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R8 2.85265 -0.00007 -0.00024 -0.00004 -0.00027 2.85238 R9 2.06016 -0.00002 -0.00005 -0.00001 -0.00006 2.06010 R10 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R11 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R12 2.85264 -0.00007 -0.00024 -0.00001 -0.00025 2.85239 R13 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 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 2.85264 -0.00006 -0.00024 0.00000 -0.00024 2.85240 A1 1.92073 0.00000 -0.00005 0.00000 -0.00006 1.92068 A2 1.92073 0.00000 -0.00006 -0.00002 -0.00007 1.92066 A3 1.90043 0.00000 0.00006 -0.00003 0.00002 1.90046 A4 1.92069 0.00000 -0.00006 0.00002 -0.00004 1.92066 A5 1.90043 0.00001 0.00005 0.00004 0.00010 1.90053 A6 1.90044 0.00000 0.00006 -0.00002 0.00005 1.90049 A7 1.92070 0.00000 -0.00006 0.00002 -0.00003 1.92067 A8 1.92071 -0.00001 -0.00006 -0.00002 -0.00007 1.92063 A9 1.90045 0.00001 0.00006 0.00001 0.00007 1.90052 A10 1.92072 0.00000 -0.00005 0.00003 -0.00003 1.92069 A11 1.90046 0.00000 0.00006 -0.00005 0.00001 1.90047 A12 1.90042 0.00000 0.00005 0.00001 0.00006 1.90048 A13 1.92072 0.00000 -0.00006 0.00003 -0.00002 1.92070 A14 1.92073 -0.00001 -0.00005 -0.00003 -0.00008 1.92065 A15 1.90042 0.00000 0.00005 -0.00001 0.00005 1.90047 A16 1.92073 -0.00001 -0.00005 -0.00004 -0.00009 1.92064 A17 1.90042 0.00001 0.00005 0.00003 0.00008 1.90050 A18 1.90044 0.00001 0.00006 0.00001 0.00006 1.90050 A19 1.92072 0.00000 -0.00006 -0.00002 -0.00007 1.92065 A20 1.92072 -0.00001 -0.00005 -0.00002 -0.00007 1.92064 A21 1.90045 0.00000 0.00006 0.00000 0.00006 1.90050 A22 1.92070 0.00000 -0.00006 0.00000 -0.00006 1.92064 A23 1.90046 0.00000 0.00006 -0.00002 0.00004 1.90050 A24 1.90042 0.00001 0.00005 0.00006 0.00011 1.90053 A25 1.91064 0.00000 0.00000 -0.00004 -0.00004 1.91060 A26 1.91062 0.00000 0.00000 0.00004 0.00004 1.91066 A27 1.91066 0.00000 0.00000 -0.00005 -0.00005 1.91061 A28 1.91064 0.00000 0.00000 0.00003 0.00003 1.91067 A29 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A30 1.91062 0.00000 0.00000 0.00003 0.00003 1.91064 D1 1.04677 0.00000 -0.00003 0.00022 0.00018 1.04696 D2 3.14117 0.00000 -0.00003 0.00025 0.00022 3.14139 D3 -1.04763 0.00000 -0.00003 0.00028 0.00025 -1.04738 D4 3.14118 0.00000 -0.00003 0.00022 0.00019 3.14137 D5 -1.04761 0.00000 -0.00003 0.00025 0.00023 -1.04738 D6 1.04678 0.00000 -0.00003 0.00029 0.00025 1.04703 D7 -1.04764 0.00000 -0.00004 0.00027 0.00023 -1.04741 D8 1.04676 0.00000 -0.00003 0.00030 0.00027 1.04702 D9 3.14114 0.00000 -0.00004 0.00033 0.00029 3.14143 D10 1.04734 0.00000 0.00005 -0.00044 -0.00039 1.04694 D11 -1.04705 0.00000 0.00005 -0.00048 -0.00044 -1.04749 D12 -3.14143 0.00000 0.00005 -0.00053 -0.00048 3.14128 D13 -3.14145 0.00000 0.00005 -0.00044 -0.00039 3.14135 D14 1.04735 0.00000 0.00005 -0.00048 -0.00043 1.04692 D15 -1.04703 0.00000 0.00005 -0.00052 -0.00048 -1.04750 D16 -1.04705 0.00000 0.00005 -0.00043 -0.00038 -1.04742 D17 -3.14143 0.00000 0.00005 -0.00047 -0.00042 3.14133 D18 1.04737 0.00000 0.00005 -0.00051 -0.00046 1.04691 D19 1.04737 0.00000 0.00003 -0.00057 -0.00054 1.04682 D20 -3.14142 0.00000 0.00003 -0.00058 -0.00054 3.14122 D21 -1.04704 0.00000 0.00003 -0.00055 -0.00052 -1.04756 D22 -3.14144 0.00000 0.00002 -0.00052 -0.00049 3.14126 D23 -1.04704 0.00000 0.00003 -0.00052 -0.00049 -1.04753 D24 1.04734 0.00000 0.00003 -0.00050 -0.00047 1.04687 D25 -1.04704 0.00000 0.00003 -0.00054 -0.00051 -1.04755 D26 1.04736 0.00000 0.00003 -0.00054 -0.00051 1.04685 D27 -3.14145 0.00000 0.00003 -0.00052 -0.00049 3.14125 D28 1.04672 0.00000 -0.00008 0.00076 0.00069 1.04741 D29 -1.04769 0.00000 -0.00008 0.00084 0.00077 -1.04692 D30 3.14111 0.00000 -0.00008 0.00080 0.00072 -3.14135 D31 3.14114 0.00000 -0.00007 0.00073 0.00066 -3.14139 D32 1.04673 0.00000 -0.00007 0.00081 0.00074 1.04747 D33 -1.04766 0.00000 -0.00007 0.00077 0.00070 -1.04697 D34 -1.04767 0.00000 -0.00007 0.00075 0.00068 -1.04699 D35 3.14111 0.00000 -0.00008 0.00084 0.00076 -3.14132 D36 1.04671 0.00000 -0.00008 0.00079 0.00072 1.04743 Item Value Threshold Converged? Maximum Force 0.000073 0.000015 NO RMS Force 0.000017 0.000010 NO Maximum Displacement 0.001379 0.000060 NO RMS Displacement 0.000366 0.000040 NO Predicted change in Energy=-5.524015D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711816 2.207084 -1.232294 2 1 0 -1.080242 1.685820 -2.116039 3 1 0 -1.080548 3.232951 -1.222688 4 1 0 0.378287 2.201725 -1.222635 5 6 0 -0.711803 0.072250 -0.000271 6 1 0 0.378305 0.083276 -0.000565 7 1 0 -1.080159 -0.432504 0.893035 8 1 0 -1.080609 -0.432302 -0.893505 9 6 0 -0.711821 2.206672 1.232596 10 1 0 -1.080113 3.232693 1.222991 11 1 0 -1.080682 1.685465 2.116192 12 1 0 0.378287 2.200855 1.223228 13 6 0 -2.724363 1.495317 -0.000012 14 1 0 -3.077291 0.979536 -0.893246 15 1 0 -3.077330 0.979635 0.893265 16 1 0 -3.077367 2.526747 -0.000078 17 7 0 -1.214937 1.495339 0.000026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090165 0.000000 3 H 1.090165 1.786531 0.000000 4 H 1.090158 1.786514 1.786512 0.000000 5 C 2.464832 2.686230 3.408857 2.686472 0.000000 6 H 2.686277 3.028322 3.679985 2.445666 1.090164 7 H 3.408830 3.679921 4.232238 3.679984 1.090164 8 H 2.686475 2.445614 3.680006 3.028994 1.090164 9 C 2.464891 3.408868 2.686564 2.686358 2.464898 10 H 2.686250 3.679937 2.445679 3.028351 3.408874 11 H 3.408887 4.232231 3.680058 3.680065 2.686624 12 H 2.686624 3.680118 3.029178 2.445863 2.686299 13 C 2.464849 2.686447 2.686343 3.408850 2.464856 14 H 2.686504 2.445867 3.028762 3.680117 2.686281 15 H 3.408855 3.680077 3.679923 4.232236 2.686535 16 H 2.686331 3.028689 2.445565 3.679922 3.408878 17 N 1.509412 2.128886 2.128940 2.128906 1.509412 6 7 8 9 10 6 H 0.000000 7 H 1.786524 0.000000 8 H 1.786503 1.786540 0.000000 9 C 2.686610 2.686303 3.408885 0.000000 10 H 3.680068 3.680018 4.232227 1.090160 0.000000 11 H 3.029243 2.445793 3.680110 1.090163 1.786539 12 H 2.445774 3.028312 3.680007 1.090164 1.786510 13 C 3.408872 2.686527 2.686256 2.464889 2.686591 14 H 3.679852 3.028727 2.445409 3.408888 3.680203 15 H 3.680191 2.445982 3.028698 2.686336 3.028839 16 H 4.232283 3.680170 3.679841 2.686585 2.446075 17 N 2.128930 2.128898 2.128906 1.509421 2.128901 11 12 13 14 15 11 H 0.000000 12 H 1.786506 0.000000 13 C 2.686292 3.408891 0.000000 14 H 3.679877 4.232269 1.090162 0.000000 15 H 2.445475 3.679883 1.090164 1.786511 0.000000 16 H 3.028713 3.680248 1.090165 1.786508 1.786510 17 N 2.128927 2.128929 1.509427 2.128932 2.128929 16 17 16 H 0.000000 17 N 2.128955 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551549 0.494880 1.314986 2 1 0 -1.633981 0.365269 1.314824 3 1 0 -0.106061 -0.083423 2.124656 4 1 0 -0.301560 1.549963 1.427909 5 6 0 -0.608996 0.792431 -1.131146 6 1 0 -0.358979 1.845300 -0.999180 7 1 0 -0.204307 0.427770 -2.075448 8 1 0 -1.690935 0.660102 -1.112286 9 6 0 1.499346 0.173753 -0.014072 10 1 0 1.929023 -0.401653 0.806131 11 1 0 1.887497 -0.186600 -0.966931 12 1 0 1.733270 1.231419 0.108726 13 6 0 -0.338804 -1.461068 -0.169764 14 1 0 -1.422873 -1.575618 -0.158491 15 1 0 0.063774 -1.808484 -1.121442 16 1 0 0.104986 -2.024081 0.651532 17 7 0 0.000024 0.000008 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175576 4.6174697 4.6174146 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0909804701 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.763485 -0.057223 0.527827 -0.367715 Ang= -80.46 deg. Keep R1 ints in memory in canonical form, NReq=43473790. 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) = -214.181273358 A.U. after 7 cycles NFock= 7 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001152 -0.000001211 -0.000003765 2 1 -0.000001545 0.000003883 -0.000002889 3 1 -0.000000474 0.000000393 -0.000000548 4 1 0.000006753 0.000000799 0.000000985 5 6 -0.000000362 -0.000000639 0.000002437 6 1 -0.000001240 0.000001534 0.000002840 7 1 -0.000000570 -0.000005364 -0.000000826 8 1 0.000002850 -0.000000826 0.000004063 9 6 0.000002470 -0.000002496 -0.000006876 10 1 -0.000003982 0.000000795 0.000003058 11 1 0.000000417 -0.000000630 0.000003376 12 1 0.000000843 0.000003321 -0.000002444 13 6 -0.000001140 -0.000002232 0.000006225 14 1 -0.000001418 0.000000404 -0.000003436 15 1 0.000002641 0.000001313 -0.000001692 16 1 0.000003267 0.000000800 0.000002412 17 7 -0.000009660 0.000000156 -0.000002921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009660 RMS 0.000003032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008859 RMS 0.000002663 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= 4.55D-07 DEPred=-5.52D-08 R=-8.24D+00 Trust test=-8.24D+00 RLast= 3.09D-03 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00223 0.00230 0.00230 0.00302 0.04732 Eigenvalues --- 0.04733 0.04843 0.05814 0.05823 0.05823 Eigenvalues --- 0.05823 0.05823 0.05823 0.05823 0.05877 Eigenvalues --- 0.13556 0.14384 0.14393 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16340 0.28440 Eigenvalues --- 0.28519 0.28535 0.31517 0.36684 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37235 0.37581 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.20045751D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.51959 0.52883 -0.04859 0.00016 Iteration 1 RMS(Cart)= 0.00019750 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 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 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06010 0.00001 0.00000 0.00001 0.00001 2.06011 R4 2.85238 0.00001 0.00001 0.00000 0.00001 2.85239 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 -0.00001 2.06011 R8 2.85238 0.00001 0.00001 -0.00001 0.00000 2.85238 R9 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00001 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85239 0.00000 0.00000 -0.00001 -0.00001 2.85238 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 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 -0.00001 0.00000 -0.00001 2.85239 A1 1.92068 0.00000 0.00000 -0.00001 -0.00001 1.92066 A2 1.92066 0.00000 0.00001 0.00000 0.00001 1.92067 A3 1.90046 0.00001 0.00002 0.00000 0.00002 1.90048 A4 1.92066 0.00000 -0.00001 0.00001 -0.00001 1.92065 A5 1.90053 0.00000 -0.00002 0.00001 -0.00001 1.90052 A6 1.90049 0.00000 0.00001 -0.00001 0.00000 1.90049 A7 1.92067 0.00000 -0.00001 0.00001 -0.00001 1.92066 A8 1.92063 0.00000 0.00001 -0.00001 0.00000 1.92063 A9 1.90052 0.00000 0.00000 -0.00001 -0.00001 1.90050 A10 1.92069 0.00000 -0.00002 0.00000 -0.00001 1.92068 A11 1.90047 0.00001 0.00003 -0.00001 0.00002 1.90049 A12 1.90048 0.00000 0.00000 0.00001 0.00001 1.90050 A13 1.92070 0.00000 -0.00002 0.00001 -0.00001 1.92069 A14 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A15 1.90047 0.00000 0.00001 0.00000 0.00000 1.90047 A16 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92064 A17 1.90050 0.00000 -0.00001 0.00002 0.00001 1.90051 A18 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A19 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A20 1.92064 0.00000 0.00001 0.00000 0.00000 1.92065 A21 1.90050 0.00000 0.00000 0.00001 0.00001 1.90052 A22 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A23 1.90050 0.00000 0.00001 -0.00002 -0.00001 1.90049 A24 1.90053 -0.00001 -0.00003 0.00001 -0.00002 1.90051 A25 1.91060 0.00000 0.00002 0.00000 0.00002 1.91062 A26 1.91066 0.00000 -0.00002 0.00000 -0.00002 1.91064 A27 1.91061 0.00000 0.00002 0.00000 0.00002 1.91063 A28 1.91067 0.00000 -0.00001 0.00000 -0.00002 1.91065 A29 1.91062 0.00000 0.00000 0.00001 0.00002 1.91063 A30 1.91064 0.00000 -0.00001 0.00000 -0.00001 1.91063 D1 1.04696 0.00000 -0.00011 0.00024 0.00014 1.04709 D2 3.14139 0.00000 -0.00012 0.00024 0.00012 3.14151 D3 -1.04738 0.00000 -0.00014 0.00023 0.00010 -1.04729 D4 3.14137 0.00000 -0.00011 0.00024 0.00013 3.14150 D5 -1.04738 0.00000 -0.00012 0.00023 0.00011 -1.04727 D6 1.04703 0.00000 -0.00014 0.00023 0.00009 1.04712 D7 -1.04741 0.00000 -0.00013 0.00025 0.00012 -1.04729 D8 1.04702 0.00000 -0.00015 0.00024 0.00010 1.04712 D9 3.14143 0.00000 -0.00016 0.00024 0.00008 3.14151 D10 1.04694 0.00000 0.00021 0.00002 0.00023 1.04718 D11 -1.04749 0.00000 0.00023 0.00002 0.00026 -1.04723 D12 3.14128 0.00000 0.00026 0.00002 0.00027 3.14155 D13 3.14135 0.00000 0.00021 0.00002 0.00023 3.14158 D14 1.04692 0.00000 0.00023 0.00002 0.00025 1.04717 D15 -1.04750 0.00000 0.00025 0.00002 0.00027 -1.04723 D16 -1.04742 0.00000 0.00021 0.00002 0.00023 -1.04719 D17 3.14133 0.00000 0.00023 0.00003 0.00025 3.14158 D18 1.04691 0.00000 0.00025 0.00002 0.00027 1.04718 D19 1.04682 0.00000 0.00028 0.00016 0.00043 1.04726 D20 3.14122 0.00000 0.00028 0.00016 0.00043 -3.14153 D21 -1.04756 0.00000 0.00027 0.00017 0.00043 -1.04713 D22 3.14126 0.00000 0.00025 0.00018 0.00043 -3.14150 D23 -1.04753 0.00000 0.00025 0.00017 0.00043 -1.04711 D24 1.04687 0.00000 0.00024 0.00018 0.00043 1.04729 D25 -1.04755 0.00000 0.00026 0.00018 0.00044 -1.04711 D26 1.04685 0.00000 0.00026 0.00017 0.00044 1.04728 D27 3.14125 0.00000 0.00025 0.00018 0.00043 -3.14150 D28 1.04741 0.00000 -0.00037 0.00019 -0.00018 1.04723 D29 -1.04692 0.00000 -0.00041 0.00019 -0.00022 -1.04714 D30 -3.14135 0.00000 -0.00039 0.00019 -0.00020 -3.14155 D31 -3.14139 0.00000 -0.00035 0.00019 -0.00016 -3.14155 D32 1.04747 0.00000 -0.00039 0.00019 -0.00020 1.04727 D33 -1.04697 0.00000 -0.00037 0.00019 -0.00018 -1.04715 D34 -1.04699 0.00000 -0.00036 0.00018 -0.00018 -1.04717 D35 -3.14132 0.00000 -0.00040 0.00018 -0.00022 -3.14154 D36 1.04743 0.00000 -0.00038 0.00018 -0.00020 1.04723 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000730 0.000060 NO RMS Displacement 0.000197 0.000040 NO Predicted change in Energy=-9.189085D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711795 2.207039 -1.232323 2 1 0 -1.080308 1.685848 -2.116075 3 1 0 -1.080417 3.232945 -1.222681 4 1 0 0.378312 2.201569 -1.222698 5 6 0 -0.711831 0.072230 -0.000213 6 1 0 0.378276 0.083256 -0.000239 7 1 0 -1.080400 -0.432567 0.892981 8 1 0 -1.080417 -0.432297 -0.893548 9 6 0 -0.711820 2.206693 1.232552 10 1 0 -1.080455 3.232593 1.223133 11 1 0 -1.080329 1.685277 2.116173 12 1 0 0.378288 2.201242 1.222958 13 6 0 -2.724369 1.495346 -0.000009 14 1 0 -3.077336 0.979722 -0.893320 15 1 0 -3.077331 0.979543 0.893198 16 1 0 -3.077324 2.526792 0.000100 17 7 0 -1.214948 1.495327 0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090165 0.000000 3 H 1.090165 1.786523 0.000000 4 H 1.090163 1.786523 1.786512 0.000000 5 C 2.464853 2.686337 3.408871 2.686441 0.000000 6 H 2.686399 3.028618 3.680040 2.445742 1.090163 7 H 3.408857 3.679959 4.232258 3.680028 1.090165 8 H 2.686400 2.445630 3.679991 3.028775 1.090161 9 C 2.464875 3.408865 2.686490 2.686385 2.464881 10 H 2.686436 3.680045 2.445815 3.028713 3.408864 11 H 3.408882 4.232248 3.680112 3.679979 2.686410 12 H 2.686395 3.679983 3.028760 2.445656 2.686484 13 C 2.464865 2.686440 2.686402 3.408863 2.464867 14 H 2.686450 2.445784 3.028726 3.680068 2.686409 15 H 3.408863 3.680039 3.680004 4.232237 2.686446 16 H 2.686417 3.028771 2.445707 3.680003 3.408876 17 N 1.509418 2.128906 2.128941 2.128913 1.509414 6 7 8 9 10 6 H 0.000000 7 H 1.786520 0.000000 8 H 1.786500 1.786530 0.000000 9 C 2.686460 2.686420 3.408876 0.000000 10 H 3.680062 3.679999 4.232229 1.090161 0.000000 11 H 3.028729 2.445703 3.680020 1.090165 1.786534 12 H 2.445828 3.028796 3.680074 1.090164 1.786510 13 C 3.408872 2.686431 2.686411 2.464868 2.686365 14 H 3.680013 3.028726 2.445707 3.408879 3.679991 15 H 3.680052 2.445769 3.028766 2.686392 3.028631 16 H 4.232263 3.680048 3.680008 2.686450 2.445701 17 N 2.128922 2.128914 2.128916 1.509417 2.128899 11 12 13 14 15 11 H 0.000000 12 H 1.786510 0.000000 13 C 2.686479 3.408874 0.000000 14 H 3.680067 4.232267 1.090164 0.000000 15 H 2.445761 3.680027 1.090162 1.786517 0.000000 16 H 3.028846 3.680031 1.090165 1.786512 1.786506 17 N 2.128931 2.128924 1.509421 2.128937 2.128917 16 17 16 H 0.000000 17 N 2.128936 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688642 0.305439 1.307978 2 1 0 -1.580087 -0.316548 1.391162 3 1 0 -0.003134 0.087461 2.127137 4 1 0 -0.965810 1.359669 1.323169 5 6 0 -0.938506 0.297369 -1.144165 6 1 0 -1.213845 1.351633 -1.109951 7 1 0 -0.432094 0.073704 -2.083303 8 1 0 -1.827954 -0.324617 -1.041862 9 6 0 1.237253 0.854960 -0.128880 10 1 0 1.907868 0.632719 0.701383 11 1 0 1.726729 0.627018 -1.075936 12 1 0 0.945078 1.904910 -0.102472 13 6 0 0.389894 -1.457772 -0.034932 14 1 0 -0.509873 -2.066138 0.058706 15 1 0 0.886033 -1.667819 -0.982655 16 1 0 1.067054 -1.662011 0.794647 17 7 0 0.000005 0.000006 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175106 4.6174777 4.6174535 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0909689536 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968570 0.045152 -0.023670 -0.243461 Ang= 28.81 deg. Keep R1 ints in memory in canonical form, NReq=43473790. 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) = -214.181273487 A.U. after 6 cycles NFock= 6 Conv=0.50D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000549 -0.000002646 -0.000007093 2 1 0.000002039 0.000003924 -0.000002846 3 1 -0.000001299 -0.000000374 0.000001927 4 1 0.000003032 -0.000000433 -0.000006503 5 6 -0.000000831 -0.000002386 -0.000002066 6 1 0.000001091 0.000001439 0.000003882 7 1 0.000001083 -0.000003338 -0.000001793 8 1 -0.000001485 -0.000002642 -0.000001272 9 6 0.000003715 -0.000003649 -0.000007178 10 1 0.000001090 0.000001019 0.000000401 11 1 -0.000004224 0.000001813 -0.000002447 12 1 -0.000001777 -0.000000389 -0.000003998 13 6 -0.000002848 0.000001890 -0.000001639 14 1 0.000000640 -0.000002233 0.000001647 15 1 -0.000000406 -0.000001803 0.000001627 16 1 -0.000000263 -0.000000642 -0.000000119 17 7 0.000000992 0.000010449 0.000027469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027469 RMS 0.000004889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013147 RMS 0.000003067 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= -1.30D-07 DEPred=-9.19D-09 R= 1.41D+01 Trust test= 1.41D+01 RLast= 1.64D-03 DXMaxT set to 2.52D-01 ITU= 0 -1 1 1 1 0 Eigenvalues --- 0.00147 0.00228 0.00230 0.00543 0.04724 Eigenvalues --- 0.04734 0.05207 0.05775 0.05820 0.05823 Eigenvalues --- 0.05823 0.05823 0.05823 0.05823 0.06161 Eigenvalues --- 0.13582 0.14384 0.14427 0.15844 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.18039 0.27960 Eigenvalues --- 0.28518 0.29082 0.34784 0.36764 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37338 0.38517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.80016313D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.16181 0.38118 0.50440 -0.04749 0.00011 Iteration 1 RMS(Cart)= 0.00005328 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 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 -0.00001 0.00001 0.00000 2.06011 R4 2.85239 0.00001 0.00000 0.00001 0.00001 2.85239 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85238 0.00001 0.00000 0.00000 0.00000 2.85238 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 -0.00001 0.00001 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85238 -0.00001 0.00000 -0.00002 -0.00001 2.85237 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 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 0.00000 0.00000 0.00000 2.85239 A1 1.92066 0.00000 0.00001 -0.00001 -0.00001 1.92066 A2 1.92067 -0.00001 0.00000 0.00000 -0.00001 1.92066 A3 1.90048 0.00001 0.00000 0.00001 0.00001 1.90049 A4 1.92065 0.00000 -0.00001 0.00001 0.00000 1.92065 A5 1.90052 -0.00001 -0.00001 0.00000 -0.00001 1.90052 A6 1.90049 0.00001 0.00001 -0.00001 0.00001 1.90050 A7 1.92066 0.00000 -0.00001 0.00000 0.00000 1.92066 A8 1.92063 0.00000 0.00000 0.00000 0.00000 1.92064 A9 1.90050 0.00000 0.00001 -0.00002 -0.00001 1.90050 A10 1.92068 0.00000 -0.00001 0.00000 -0.00001 1.92067 A11 1.90049 0.00001 0.00001 0.00000 0.00001 1.90050 A12 1.90050 0.00000 -0.00001 0.00002 0.00001 1.90050 A13 1.92069 0.00000 -0.00001 0.00001 0.00000 1.92068 A14 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A15 1.90047 0.00000 0.00001 0.00000 0.00000 1.90047 A16 1.92064 0.00000 0.00001 0.00000 0.00001 1.92065 A17 1.90051 0.00000 -0.00002 0.00002 0.00000 1.90051 A18 1.90050 0.00000 0.00000 -0.00001 0.00000 1.90050 A19 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92066 A20 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A21 1.90052 0.00000 0.00000 0.00001 0.00000 1.90052 A22 1.92064 0.00000 0.00000 0.00001 0.00000 1.92064 A23 1.90049 0.00000 0.00002 -0.00002 0.00000 1.90049 A24 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A25 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A26 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A27 1.91063 0.00000 0.00001 -0.00001 0.00000 1.91063 A28 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A29 1.91063 0.00000 -0.00001 0.00001 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 1.04709 0.00000 -0.00022 0.00031 0.00009 1.04719 D2 3.14151 0.00000 -0.00021 0.00030 0.00009 -3.14159 D3 -1.04729 0.00000 -0.00021 0.00031 0.00009 -1.04719 D4 3.14150 0.00000 -0.00021 0.00030 0.00009 3.14159 D5 -1.04727 0.00000 -0.00021 0.00029 0.00009 -1.04719 D6 1.04712 0.00000 -0.00021 0.00030 0.00009 1.04721 D7 -1.04729 0.00000 -0.00022 0.00031 0.00009 -1.04721 D8 1.04712 0.00000 -0.00022 0.00030 0.00009 1.04721 D9 3.14151 0.00000 -0.00022 0.00031 0.00009 -3.14158 D10 1.04718 0.00000 0.00001 0.00011 0.00011 1.04729 D11 -1.04723 0.00000 0.00001 0.00011 0.00012 -1.04711 D12 3.14155 0.00000 0.00001 0.00010 0.00012 -3.14152 D13 3.14158 0.00000 0.00001 0.00010 0.00011 -3.14150 D14 1.04717 0.00000 0.00001 0.00010 0.00011 1.04728 D15 -1.04723 0.00000 0.00002 0.00010 0.00011 -1.04712 D16 -1.04719 0.00000 0.00000 0.00011 0.00011 -1.04708 D17 3.14158 0.00000 0.00000 0.00011 0.00012 -3.14148 D18 1.04718 0.00000 0.00001 0.00010 0.00011 1.04730 D19 1.04726 0.00000 -0.00010 0.00011 0.00001 1.04727 D20 -3.14153 0.00000 -0.00010 0.00010 0.00000 -3.14153 D21 -1.04713 0.00000 -0.00011 0.00011 0.00000 -1.04712 D22 -3.14150 0.00000 -0.00012 0.00012 0.00000 -3.14150 D23 -1.04711 0.00000 -0.00012 0.00012 0.00000 -1.04711 D24 1.04729 0.00000 -0.00013 0.00013 0.00000 1.04729 D25 -1.04711 0.00000 -0.00012 0.00013 0.00001 -1.04711 D26 1.04728 0.00000 -0.00012 0.00012 0.00001 1.04729 D27 -3.14150 0.00000 -0.00013 0.00013 0.00001 -3.14150 D28 1.04723 0.00000 -0.00020 0.00021 0.00001 1.04724 D29 -1.04714 0.00000 -0.00020 0.00021 0.00001 -1.04713 D30 -3.14155 0.00000 -0.00020 0.00021 0.00001 -3.14155 D31 -3.14155 0.00000 -0.00020 0.00021 0.00001 -3.14154 D32 1.04727 0.00000 -0.00020 0.00021 0.00000 1.04727 D33 -1.04715 0.00000 -0.00020 0.00020 0.00000 -1.04715 D34 -1.04717 0.00000 -0.00020 0.00020 0.00001 -1.04716 D35 -3.14154 0.00000 -0.00020 0.00020 0.00000 -3.14154 D36 1.04723 0.00000 -0.00020 0.00020 0.00000 1.04723 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000232 0.000060 NO RMS Displacement 0.000053 0.000040 NO Predicted change in Energy=-2.118558D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711803 2.207036 -1.232327 2 1 0 -1.080389 1.685904 -2.116083 3 1 0 -1.080357 3.232966 -1.222637 4 1 0 0.378305 2.201497 -1.222758 5 6 0 -0.711827 0.072232 -0.000205 6 1 0 0.378280 0.083268 -0.000117 7 1 0 -1.080480 -0.432603 0.892932 8 1 0 -1.080316 -0.432273 -0.893593 9 6 0 -0.711819 2.206699 1.232541 10 1 0 -1.080461 3.232596 1.223123 11 1 0 -1.080320 1.685287 2.116167 12 1 0 0.378288 2.201256 1.222934 13 6 0 -2.724369 1.495338 0.000000 14 1 0 -3.077336 0.979701 -0.893303 15 1 0 -3.077323 0.979543 0.893213 16 1 0 -3.077329 2.526782 0.000100 17 7 0 -1.214950 1.495327 0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090164 0.000000 3 H 1.090164 1.786518 0.000000 4 H 1.090164 1.786520 1.786512 0.000000 5 C 2.464855 2.686394 3.408869 2.686409 0.000000 6 H 2.686450 3.028773 3.680050 2.445761 1.090162 7 H 3.408863 3.679978 4.232260 3.680038 1.090164 8 H 2.686353 2.445639 3.679978 3.028641 1.090161 9 C 2.464868 3.408864 2.686437 2.686427 2.464876 10 H 2.686432 3.680020 2.445760 3.028778 3.408859 11 H 3.408877 4.232250 3.680071 3.680011 2.686403 12 H 2.686380 3.679994 3.028678 2.445692 2.686478 13 C 2.464867 2.686409 2.686441 3.408868 2.464864 14 H 2.686455 2.445754 3.028793 3.680052 2.686403 15 H 3.408863 3.680021 3.680028 4.232242 2.686444 16 H 2.686416 3.028709 2.445746 3.680027 3.408873 17 N 1.509420 2.128917 2.128938 2.128922 1.509414 6 7 8 9 10 6 H 0.000000 7 H 1.786516 0.000000 8 H 1.786500 1.786525 0.000000 9 C 2.686395 2.686477 3.408872 0.000000 10 H 3.680014 3.680042 4.232227 1.090161 0.000000 11 H 3.028635 2.445763 3.680043 1.090165 1.786532 12 H 2.445756 3.028880 3.680038 1.090163 1.786508 13 C 3.408866 2.686383 2.686467 2.464863 2.686359 14 H 3.680035 3.028642 2.445764 3.408872 3.679987 15 H 3.680018 2.445717 3.028850 2.686385 3.028621 16 H 4.232256 3.680016 3.680048 2.686448 2.445699 17 N 2.128917 2.128920 2.128919 1.509410 2.128894 11 12 13 14 15 11 H 0.000000 12 H 1.786513 0.000000 13 C 2.686473 3.408866 0.000000 14 H 3.680059 4.232256 1.090164 0.000000 15 H 2.445754 3.680020 1.090161 1.786516 0.000000 16 H 3.028845 3.680025 1.090164 1.786512 1.786506 17 N 2.128924 2.128915 1.509419 2.128935 2.128913 16 17 16 H 0.000000 17 N 2.128933 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736613 0.601000 1.172403 2 1 0 -1.473858 -0.117191 1.531748 3 1 0 -0.019362 0.826855 1.961706 4 1 0 -1.233370 1.514937 0.846201 5 6 0 -0.981736 -0.318036 -1.101536 6 1 0 -1.476528 0.603049 -1.410141 7 1 0 -0.440248 -0.751253 -1.942709 8 1 0 -1.717142 -1.028993 -0.724484 9 6 0 1.025084 0.984437 -0.508364 10 1 0 1.728699 1.207227 0.293971 11 1 0 1.550961 0.541242 -1.354231 12 1 0 0.514670 1.895439 -0.821426 13 6 0 0.693264 -1.267404 0.437499 14 1 0 -0.055080 -1.971108 0.802518 15 1 0 1.221816 -1.693130 -0.415638 16 1 0 1.399406 -1.027079 1.232525 17 7 0 0.000006 0.000004 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175114 4.6174861 4.6174683 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0911374226 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978207 0.177455 -0.019807 -0.105969 Ang= 23.97 deg. Keep R1 ints in memory in canonical form, NReq=43473790. 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) = -214.181275150 A.U. after 6 cycles NFock= 6 Conv=0.44D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002030 -0.000000925 -0.000003118 2 1 0.000000674 0.000001736 0.000000318 3 1 0.000000201 -0.000000684 -0.000004024 4 1 0.000000698 0.000001202 0.000000581 5 6 0.000005462 -0.000004489 -0.000002751 6 1 0.000001695 -0.000004084 -0.000000020 7 1 -0.000002880 -0.000001892 0.000001486 8 1 -0.000005782 -0.000000743 0.000002671 9 6 0.000007087 0.000004558 0.000009300 10 1 -0.000003720 -0.000004265 -0.000001183 11 1 0.000000115 -0.000000370 -0.000005694 12 1 0.000000005 -0.000004846 -0.000001110 13 6 0.000000886 -0.000002846 0.000002672 14 1 0.000002759 -0.000000080 -0.000001729 15 1 -0.000001082 -0.000000094 0.000003859 16 1 0.000001174 0.000005695 0.000001016 17 7 -0.000009322 0.000012126 -0.000002276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012126 RMS 0.000003795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010065 RMS 0.000002581 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.66D-06 DEPred=-2.12D-09 R= 7.85D+02 TightC=F SS= 1.41D+00 RLast= 4.36D-04 DXNew= 4.2426D-01 1.3094D-03 Trust test= 7.85D+02 RLast= 4.36D-04 DXMaxT set to 2.52D-01 ITU= 1 0 -1 1 1 1 0 Eigenvalues --- 0.00189 0.00227 0.00254 0.00865 0.04716 Eigenvalues --- 0.04870 0.05046 0.05732 0.05821 0.05823 Eigenvalues --- 0.05823 0.05823 0.05823 0.06008 0.06856 Eigenvalues --- 0.13758 0.14391 0.14427 0.15631 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.17507 0.22650 0.27201 Eigenvalues --- 0.28583 0.32886 0.35347 0.36818 0.37227 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37310 0.38678 0.46104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.08590949D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.37884 0.19192 0.19857 0.25220 -0.02153 Iteration 1 RMS(Cart)= 0.00005218 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 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85239 0.00001 0.00000 0.00002 0.00002 2.85241 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85238 0.00001 0.00001 0.00001 0.00002 2.85240 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06010 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85237 0.00000 0.00002 -0.00002 0.00000 2.85237 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R16 2.85239 0.00000 0.00001 -0.00001 0.00000 2.85239 A1 1.92066 0.00000 0.00001 -0.00002 -0.00001 1.92065 A2 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A3 1.90049 0.00000 -0.00001 0.00002 0.00001 1.90050 A4 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A5 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 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 1.92064 0.00000 0.00000 0.00001 0.00001 1.92065 A9 1.90050 0.00001 0.00001 0.00001 0.00001 1.90051 A10 1.92067 0.00000 0.00000 -0.00002 -0.00001 1.92066 A11 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A12 1.90050 0.00000 -0.00001 0.00000 -0.00001 1.90050 A13 1.92068 0.00000 0.00000 0.00000 0.00000 1.92068 A14 1.92065 0.00001 0.00001 0.00002 0.00002 1.92067 A15 1.90047 0.00000 0.00000 -0.00001 -0.00001 1.90047 A16 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A17 1.90051 -0.00001 -0.00001 -0.00001 -0.00002 1.90049 A18 1.90050 0.00000 0.00000 -0.00001 0.00000 1.90050 A19 1.92066 0.00000 0.00000 0.00001 0.00000 1.92066 A20 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A21 1.90052 -0.00001 0.00000 -0.00001 -0.00002 1.90050 A22 1.92064 0.00000 0.00000 0.00001 0.00000 1.92065 A23 1.90049 0.00000 0.00001 -0.00001 0.00000 1.90049 A24 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A25 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A26 1.91064 0.00000 0.00000 0.00001 0.00001 1.91065 A27 1.91063 0.00000 0.00000 0.00000 0.00001 1.91063 A28 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A29 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 1.04719 0.00000 -0.00017 0.00005 -0.00012 1.04707 D2 -3.14159 0.00000 -0.00016 0.00005 -0.00012 3.14148 D3 -1.04719 0.00000 -0.00016 0.00006 -0.00011 -1.04730 D4 3.14159 0.00000 -0.00016 0.00004 -0.00013 3.14146 D5 -1.04719 0.00000 -0.00016 0.00004 -0.00012 -1.04731 D6 1.04721 0.00000 -0.00016 0.00004 -0.00012 1.04709 D7 -1.04721 0.00000 -0.00017 0.00004 -0.00013 -1.04733 D8 1.04721 0.00000 -0.00016 0.00004 -0.00012 1.04708 D9 -3.14158 0.00000 -0.00016 0.00005 -0.00011 3.14149 D10 1.04729 0.00000 -0.00007 0.00001 -0.00006 1.04723 D11 -1.04711 0.00000 -0.00007 0.00000 -0.00007 -1.04718 D12 -3.14152 0.00000 -0.00007 0.00001 -0.00006 -3.14157 D13 -3.14150 0.00000 -0.00007 0.00001 -0.00005 -3.14155 D14 1.04728 0.00000 -0.00007 0.00000 -0.00007 1.04722 D15 -1.04712 0.00000 -0.00006 0.00001 -0.00005 -1.04717 D16 -1.04708 0.00000 -0.00007 -0.00001 -0.00008 -1.04716 D17 -3.14148 0.00000 -0.00007 -0.00001 -0.00009 -3.14157 D18 1.04730 0.00000 -0.00007 -0.00001 -0.00007 1.04722 D19 1.04727 0.00000 -0.00006 0.00008 0.00003 1.04729 D20 -3.14153 0.00000 -0.00006 0.00009 0.00003 -3.14149 D21 -1.04712 0.00000 -0.00006 0.00007 0.00001 -1.04711 D22 -3.14150 0.00000 -0.00007 0.00007 0.00001 -3.14149 D23 -1.04711 0.00000 -0.00006 0.00008 0.00002 -1.04709 D24 1.04729 0.00000 -0.00007 0.00006 0.00000 1.04729 D25 -1.04711 0.00000 -0.00007 0.00007 0.00001 -1.04710 D26 1.04729 0.00000 -0.00007 0.00008 0.00001 1.04730 D27 -3.14150 0.00000 -0.00007 0.00006 -0.00001 -3.14150 D28 1.04724 0.00000 -0.00010 0.00012 0.00001 1.04725 D29 -1.04713 0.00000 -0.00010 0.00012 0.00001 -1.04712 D30 -3.14155 0.00000 -0.00010 0.00013 0.00003 -3.14152 D31 -3.14154 0.00000 -0.00010 0.00011 0.00001 -3.14153 D32 1.04727 0.00000 -0.00010 0.00011 0.00001 1.04728 D33 -1.04715 0.00000 -0.00010 0.00013 0.00003 -1.04712 D34 -1.04716 0.00000 -0.00010 0.00011 0.00001 -1.04715 D35 -3.14154 0.00000 -0.00010 0.00012 0.00002 -3.14152 D36 1.04723 0.00000 -0.00010 0.00013 0.00003 1.04726 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000215 0.000060 NO RMS Displacement 0.000052 0.000040 NO Predicted change in Energy=-5.805465D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711792 2.207048 -1.232334 2 1 0 -1.080282 1.685857 -2.116094 3 1 0 -1.080440 3.232945 -1.222706 4 1 0 0.378317 2.201611 -1.222709 5 6 0 -0.711839 0.072228 -0.000208 6 1 0 0.378270 0.083234 -0.000183 7 1 0 -1.080453 -0.432585 0.892960 8 1 0 -1.080404 -0.432289 -0.893558 9 6 0 -0.711813 2.206692 1.232548 10 1 0 -1.080472 3.232582 1.223145 11 1 0 -1.080324 1.685255 2.116154 12 1 0 0.378293 2.201242 1.222939 13 6 0 -2.724364 1.495348 0.000007 14 1 0 -3.077320 0.979696 -0.893293 15 1 0 -3.077315 0.979561 0.893229 16 1 0 -3.077321 2.526795 0.000092 17 7 0 -1.214946 1.495337 0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 H 1.090164 1.786511 0.000000 4 H 1.090165 1.786519 1.786511 0.000000 5 C 2.464872 2.686359 3.408886 2.686488 0.000000 6 H 2.686451 3.028672 3.680092 2.445831 1.090164 7 H 3.408878 3.679973 4.232275 3.680088 1.090166 8 H 2.686400 2.445636 3.679983 3.028801 1.090161 9 C 2.464883 3.408877 2.686514 2.686391 2.464878 10 H 2.686451 3.680064 2.445851 3.028723 3.408859 11 H 3.408879 4.232248 3.680126 3.679981 2.686378 12 H 2.686388 3.679973 3.028777 2.445647 2.686481 13 C 2.464879 2.686481 2.686402 3.408880 2.464859 14 H 2.686460 2.445827 3.028725 3.680084 2.686373 15 H 3.408877 3.680084 3.680004 4.232256 2.686440 16 H 2.686418 3.028793 2.445694 3.680003 3.408872 17 N 1.509429 2.128929 2.128947 2.128933 1.509423 6 7 8 9 10 6 H 0.000000 7 H 1.786517 0.000000 8 H 1.786508 1.786518 0.000000 9 C 2.686444 2.686447 3.408872 0.000000 10 H 3.680061 3.680010 4.232223 1.090160 0.000000 11 H 3.028671 2.445701 3.679995 1.090162 1.786528 12 H 2.445810 3.028840 3.680060 1.090162 1.786521 13 C 3.408871 2.686398 2.686419 2.464858 2.686341 14 H 3.679998 3.028649 2.445685 3.408862 3.679973 15 H 3.680034 2.445735 3.028792 2.686370 3.028585 16 H 4.232269 3.680031 3.680010 2.686455 2.445689 17 N 2.128936 2.128926 2.128923 1.509408 2.128886 11 12 13 14 15 11 H 0.000000 12 H 1.786516 0.000000 13 C 2.686449 3.408860 0.000000 14 H 3.680024 4.232242 1.090165 0.000000 15 H 2.445715 3.680005 1.090164 1.786521 0.000000 16 H 3.028845 3.680028 1.090166 1.786520 1.786512 17 N 2.128907 2.128910 1.509418 2.128924 2.128915 16 17 16 H 0.000000 17 N 2.128931 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410564 0.490955 0.218268 2 1 0 -1.921299 -0.192860 0.896504 3 1 0 -1.373293 1.489998 0.652987 4 1 0 -1.926632 0.520124 -0.741567 5 6 0 -0.036359 -1.383714 -0.601959 6 1 0 -0.563107 -1.340125 -1.555424 7 1 0 0.986282 -1.728829 -0.755457 8 1 0 -0.557762 -2.052882 0.082734 9 6 0 0.719745 0.938108 -0.938229 10 1 0 0.740574 1.933689 -0.494572 11 1 0 1.736481 0.574920 -1.089216 12 1 0 0.187056 0.963773 -1.889038 13 6 0 0.727180 -0.045350 1.321922 14 1 0 0.199914 -0.724985 1.991658 15 1 0 1.743912 -0.400771 1.153437 16 1 0 0.747841 0.957888 1.748006 17 7 0 0.000004 0.000010 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175010 4.6174751 4.6174379 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0907912082 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.862764 0.370054 0.195194 -0.283897 Ang= 60.74 deg. Keep R1 ints in memory in canonical form, NReq=43473790. 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) = -214.181272058 A.U. after 6 cycles NFock= 6 Conv=0.54D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005911 0.000000277 0.000003583 2 1 -0.000001291 -0.000000740 0.000000570 3 1 0.000004183 -0.000002812 0.000001511 4 1 -0.000000489 0.000000269 -0.000000273 5 6 -0.000001157 0.000003544 0.000001262 6 1 0.000001001 -0.000003559 0.000003406 7 1 -0.000001246 -0.000000494 -0.000000999 8 1 -0.000000639 0.000000202 -0.000001666 9 6 0.000001740 0.000001122 -0.000003430 10 1 0.000001961 0.000004337 0.000004268 11 1 -0.000000518 0.000002589 0.000001425 12 1 0.000001031 -0.000002283 0.000000410 13 6 0.000001113 0.000000717 -0.000001265 14 1 0.000000325 -0.000000264 -0.000001501 15 1 -0.000007780 0.000003801 0.000000138 16 1 -0.000002841 -0.000000650 0.000003917 17 7 0.000010520 -0.000006057 -0.000011359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011359 RMS 0.000003368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010245 RMS 0.000002717 Search for a local minimum. Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 3.09D-06 DEPred=-5.81D-10 R=-5.33D+03 Trust test=-5.33D+03 RLast= 4.22D-04 DXMaxT set to 1.26D-01 ITU= -1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00137 0.00249 0.00336 0.00916 0.04743 Eigenvalues --- 0.04837 0.05036 0.05365 0.05820 0.05823 Eigenvalues --- 0.05823 0.05823 0.05901 0.06171 0.06307 Eigenvalues --- 0.12816 0.14389 0.14437 0.15215 0.15984 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17087 0.20807 0.21802 0.28360 Eigenvalues --- 0.29850 0.33857 0.36314 0.36799 0.36998 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.38020 0.42004 1.20431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-9.01442396D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.77768 0.42064 -0.20956 -0.06734 0.07857 Iteration 1 RMS(Cart)= 0.00010672 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 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 -0.00001 -0.00001 2.06010 R2 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R4 2.85241 -0.00001 0.00002 -0.00001 0.00001 2.85242 R5 2.06011 0.00000 0.00000 0.00000 0.00001 2.06012 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R7 2.06011 0.00000 0.00000 -0.00001 0.00000 2.06010 R8 2.85240 0.00000 0.00002 0.00001 0.00002 2.85242 R9 2.06010 0.00000 0.00000 -0.00001 0.00000 2.06010 R10 2.06011 0.00000 0.00000 -0.00002 -0.00001 2.06010 R11 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R12 2.85237 0.00001 0.00002 -0.00004 -0.00002 2.85235 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R14 2.06011 0.00000 0.00000 0.00000 0.00001 2.06012 R15 2.06012 0.00000 0.00000 0.00000 0.00001 2.06012 R16 2.85239 0.00001 0.00002 -0.00003 -0.00001 2.85238 A1 1.92065 0.00000 0.00001 -0.00004 -0.00003 1.92062 A2 1.92066 0.00000 0.00001 0.00000 0.00000 1.92066 A3 1.90050 0.00000 0.00000 0.00003 0.00003 1.90053 A4 1.92065 0.00000 0.00000 -0.00002 -0.00002 1.92063 A5 1.90052 0.00000 -0.00001 0.00001 0.00000 1.90052 A6 1.90050 0.00000 0.00000 0.00002 0.00002 1.90052 A7 1.92066 0.00000 0.00000 -0.00002 -0.00002 1.92063 A8 1.92065 0.00000 0.00000 0.00002 0.00002 1.92067 A9 1.90051 0.00000 -0.00001 0.00006 0.00005 1.90056 A10 1.92066 0.00000 0.00000 -0.00005 -0.00005 1.92061 A11 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A12 1.90050 0.00000 0.00000 0.00000 -0.00001 1.90049 A13 1.92068 0.00000 0.00000 -0.00003 -0.00002 1.92066 A14 1.92067 0.00000 0.00000 0.00005 0.00005 1.92072 A15 1.90047 0.00001 0.00000 0.00001 0.00001 1.90048 A16 1.92066 0.00000 0.00001 0.00001 0.00002 1.92067 A17 1.90049 0.00000 0.00000 -0.00003 -0.00003 1.90046 A18 1.90050 0.00000 0.00000 -0.00001 -0.00002 1.90048 A19 1.92066 0.00000 0.00000 0.00000 0.00001 1.92067 A20 1.92066 0.00000 0.00000 0.00002 0.00002 1.92068 A21 1.90050 0.00000 0.00000 -0.00004 -0.00004 1.90046 A22 1.92065 -0.00001 0.00000 -0.00003 -0.00002 1.92062 A23 1.90049 0.00001 0.00000 0.00004 0.00004 1.90053 A24 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A25 1.91062 0.00000 0.00000 0.00002 0.00002 1.91064 A26 1.91065 0.00000 -0.00001 0.00002 0.00001 1.91066 A27 1.91063 0.00000 0.00000 0.00000 0.00001 1.91064 A28 1.91065 0.00000 0.00000 -0.00001 -0.00001 1.91063 A29 1.91062 0.00000 0.00000 -0.00003 -0.00003 1.91059 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 1.04707 0.00000 0.00003 -0.00008 -0.00006 1.04701 D2 3.14148 0.00000 0.00003 -0.00008 -0.00005 3.14143 D3 -1.04730 0.00000 0.00002 -0.00006 -0.00004 -1.04734 D4 3.14146 0.00000 0.00003 -0.00010 -0.00007 3.14139 D5 -1.04731 0.00000 0.00003 -0.00010 -0.00007 -1.04738 D6 1.04709 0.00000 0.00002 -0.00008 -0.00006 1.04703 D7 -1.04733 0.00000 0.00003 -0.00011 -0.00009 -1.04742 D8 1.04708 0.00000 0.00002 -0.00010 -0.00008 1.04700 D9 3.14149 0.00000 0.00002 -0.00009 -0.00007 3.14141 D10 1.04723 0.00000 0.00006 0.00022 0.00029 1.04752 D11 -1.04718 0.00000 0.00007 0.00020 0.00027 -1.04691 D12 -3.14157 0.00000 0.00007 0.00022 0.00029 -3.14128 D13 -3.14155 0.00000 0.00006 0.00023 0.00029 -3.14126 D14 1.04722 0.00000 0.00007 0.00020 0.00027 1.04749 D15 -1.04717 0.00000 0.00007 0.00023 0.00030 -1.04688 D16 -1.04716 0.00000 0.00007 0.00017 0.00023 -1.04692 D17 -3.14157 0.00000 0.00007 0.00014 0.00022 -3.14136 D18 1.04722 0.00000 0.00007 0.00017 0.00024 1.04746 D19 1.04729 0.00000 0.00003 0.00004 0.00008 1.04737 D20 -3.14149 0.00000 0.00003 0.00007 0.00010 -3.14139 D21 -1.04711 0.00000 0.00003 0.00003 0.00006 -1.04705 D22 -3.14149 0.00000 0.00003 0.00000 0.00003 -3.14146 D23 -1.04709 0.00000 0.00003 0.00003 0.00006 -1.04703 D24 1.04729 0.00000 0.00003 -0.00002 0.00002 1.04731 D25 -1.04710 0.00000 0.00004 -0.00001 0.00002 -1.04708 D26 1.04730 0.00000 0.00003 0.00001 0.00005 1.04735 D27 -3.14150 0.00000 0.00004 -0.00003 0.00001 -3.14150 D28 1.04725 0.00000 -0.00005 -0.00003 -0.00008 1.04717 D29 -1.04712 0.00000 -0.00006 -0.00004 -0.00010 -1.04721 D30 -3.14152 0.00000 -0.00006 0.00000 -0.00006 -3.14158 D31 -3.14153 0.00000 -0.00005 -0.00002 -0.00007 3.14158 D32 1.04728 0.00000 -0.00006 -0.00003 -0.00009 1.04719 D33 -1.04712 0.00000 -0.00006 0.00000 -0.00006 -1.04718 D34 -1.04715 0.00000 -0.00005 -0.00003 -0.00008 -1.04723 D35 -3.14152 0.00000 -0.00006 -0.00004 -0.00009 3.14157 D36 1.04726 0.00000 -0.00006 0.00000 -0.00006 1.04720 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000561 0.000060 NO RMS Displacement 0.000107 0.000040 NO Predicted change in Energy=-1.968539D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711811 2.207052 -1.232368 2 1 0 -1.080267 1.685843 -2.116127 3 1 0 -1.080514 3.232924 -1.222780 4 1 0 0.378300 2.201697 -1.222750 5 6 0 -0.711848 0.072224 -0.000182 6 1 0 0.378264 0.083161 0.000114 7 1 0 -1.080694 -0.432646 0.892860 8 1 0 -1.080249 -0.432237 -0.893629 9 6 0 -0.711776 2.206707 1.232520 10 1 0 -1.080490 3.232576 1.223169 11 1 0 -1.080255 1.685234 2.116109 12 1 0 0.378327 2.201264 1.222859 13 6 0 -2.724348 1.495350 0.000045 14 1 0 -3.077282 0.979743 -0.893292 15 1 0 -3.077308 0.979514 0.893240 16 1 0 -3.077315 2.526797 0.000205 17 7 0 -1.214935 1.495354 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090160 0.000000 3 H 1.090159 1.786485 0.000000 4 H 1.090167 1.786518 1.786496 0.000000 5 C 2.464909 2.686396 3.408913 2.686587 0.000000 6 H 2.686669 3.028924 3.680287 2.446138 1.090167 7 H 3.408911 3.679946 4.232297 3.680249 1.090167 8 H 2.686324 2.445560 3.679911 3.028744 1.090160 9 C 2.464888 3.408888 2.686557 2.686381 2.464867 10 H 2.686501 3.680120 2.445949 3.028746 3.408858 11 H 3.408862 4.232236 3.680153 3.679959 2.686301 12 H 2.686368 3.679943 3.028809 2.445609 2.686471 13 C 2.464886 2.686535 2.686383 3.408897 2.464841 14 H 2.686394 2.445807 3.028609 3.680049 2.686357 15 H 3.408905 3.680130 3.680025 4.232301 2.686406 16 H 2.686463 3.028905 2.445715 3.680025 3.408865 17 N 1.509436 2.128954 2.128950 2.128956 1.509436 6 7 8 9 10 6 H 0.000000 7 H 1.786508 0.000000 8 H 1.786525 1.786489 0.000000 9 C 2.686347 2.686569 3.408857 0.000000 10 H 3.680033 3.680076 4.232221 1.090159 0.000000 11 H 3.028424 2.445763 3.679974 1.090156 1.786508 12 H 2.445704 3.029047 3.679986 1.090159 1.786547 13 C 3.408882 2.686240 2.686504 2.464846 2.686309 14 H 3.680058 3.028455 2.445777 3.408832 3.679925 15 H 3.679959 2.445540 3.028892 2.686421 3.028602 16 H 4.232302 3.679895 3.680094 2.686416 2.445624 17 N 2.128984 2.128942 2.128928 1.509396 2.128882 11 12 13 14 15 11 H 0.000000 12 H 1.786517 0.000000 13 C 2.686414 3.408838 0.000000 14 H 3.679990 4.232191 1.090167 0.000000 15 H 2.445746 3.680046 1.090167 1.786531 0.000000 16 H 3.028782 3.679988 1.090169 1.786537 1.786503 17 N 2.128868 2.128886 1.509413 2.128891 2.128941 16 17 16 H 0.000000 17 N 2.128928 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.448597 -0.423447 0.026184 2 1 0 -1.564218 -1.242180 0.736647 3 1 0 -2.059209 0.426113 0.332530 4 1 0 -1.738612 -0.751325 -0.972240 5 6 0 0.857996 -1.167702 -0.422687 6 1 0 0.550432 -1.489849 -1.417719 7 1 0 1.901278 -0.851803 -0.438064 8 1 0 0.724250 -1.980627 0.291255 9 6 0 0.175060 1.133995 -0.980684 10 1 0 -0.448020 1.971588 -0.666592 11 1 0 1.223642 1.431966 -0.992111 12 1 0 -0.127589 0.793874 -1.971223 13 6 0 0.415543 0.457154 1.377180 14 1 0 0.285418 -0.368336 2.077249 15 1 0 1.462231 0.760516 1.347526 16 1 0 -0.209514 1.299968 1.672877 17 7 0 -0.000015 0.000014 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175522 4.6174385 4.6173976 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0906365072 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.948415 0.046472 0.062626 -0.307290 Ang= 36.97 deg. Keep R1 ints in memory in canonical form, NReq=43473790. 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) = -214.181272924 A.U. after 7 cycles NFock= 7 Conv=0.11D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001302 0.000000647 0.000003658 2 1 -0.000000404 -0.000004332 -0.000000938 3 1 -0.000001194 0.000005744 0.000006369 4 1 -0.000001564 -0.000004306 0.000000872 5 6 -0.000004732 0.000001600 0.000003443 6 1 -0.000002410 0.000006584 -0.000004285 7 1 0.000003105 0.000004748 0.000001349 8 1 0.000000724 -0.000003060 -0.000004629 9 6 -0.000000173 -0.000000462 -0.000004276 10 1 0.000004780 0.000005014 0.000004415 11 1 0.000002575 0.000000184 0.000005641 12 1 0.000000066 0.000002626 0.000004726 13 6 -0.000008149 0.000008633 -0.000003828 14 1 -0.000003499 0.000001898 0.000004275 15 1 0.000000326 -0.000000657 -0.000001179 16 1 0.000000529 -0.000004121 -0.000003776 17 7 0.000008719 -0.000020739 -0.000011840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020739 RMS 0.000005097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014465 RMS 0.000004142 Search for a local minimum. Step number 9 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -8.66D-07 DEPred=-1.97D-09 R= 4.40D+02 Trust test= 4.40D+02 RLast= 8.89D-04 DXMaxT set to 1.26D-01 ITU= 0 -1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00217 0.00252 0.00464 0.01085 0.04757 Eigenvalues --- 0.04840 0.05192 0.05468 0.05822 0.05823 Eigenvalues --- 0.05823 0.05843 0.06026 0.06114 0.06548 Eigenvalues --- 0.13355 0.14338 0.14492 0.15249 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16125 0.18425 0.20638 0.23290 0.28896 Eigenvalues --- 0.31611 0.35077 0.36680 0.36927 0.37218 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37254 0.37546 0.38064 0.45437 0.97254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.64614768D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.23498 0.24482 0.34284 0.09923 0.07813 Iteration 1 RMS(Cart)= 0.00010126 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R2 2.06010 0.00001 0.00001 0.00000 0.00001 2.06011 R3 2.06012 0.00000 -0.00001 0.00000 0.00000 2.06011 R4 2.85242 -0.00001 -0.00002 0.00000 -0.00002 2.85240 R5 2.06012 0.00000 -0.00001 0.00000 0.00000 2.06011 R6 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85242 -0.00001 -0.00003 0.00001 -0.00002 2.85240 R9 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06010 0.00000 0.00001 0.00000 0.00001 2.06010 R11 2.06010 0.00000 0.00001 0.00000 0.00000 2.06011 R12 2.85235 0.00001 0.00002 0.00000 0.00002 2.85237 R13 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06012 0.00000 -0.00001 0.00000 0.00000 2.06011 R15 2.06012 0.00000 -0.00001 0.00000 0.00000 2.06012 R16 2.85238 0.00001 0.00001 0.00001 0.00002 2.85239 A1 1.92062 0.00001 0.00003 0.00000 0.00003 1.92065 A2 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A3 1.90053 0.00000 -0.00003 0.00001 -0.00002 1.90051 A4 1.92063 0.00000 0.00002 0.00000 0.00001 1.92064 A5 1.90052 -0.00001 0.00000 -0.00001 -0.00001 1.90051 A6 1.90052 0.00000 -0.00002 0.00000 -0.00002 1.90050 A7 1.92063 0.00000 0.00002 -0.00001 0.00001 1.92065 A8 1.92067 0.00000 -0.00002 0.00001 -0.00002 1.92066 A9 1.90056 -0.00001 -0.00004 0.00000 -0.00004 1.90052 A10 1.92061 0.00000 0.00004 -0.00001 0.00003 1.92065 A11 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A12 1.90049 0.00001 0.00001 0.00001 0.00001 1.90050 A13 1.92066 0.00000 0.00002 -0.00001 0.00001 1.92067 A14 1.92072 -0.00001 -0.00005 0.00001 -0.00004 1.92068 A15 1.90048 0.00001 0.00000 0.00001 0.00001 1.90049 A16 1.92067 -0.00001 -0.00002 0.00000 -0.00002 1.92066 A17 1.90046 0.00000 0.00003 -0.00001 0.00002 1.90048 A18 1.90048 0.00001 0.00001 0.00000 0.00001 1.90049 A19 1.92067 0.00000 -0.00001 0.00000 -0.00001 1.92066 A20 1.92068 0.00000 -0.00002 0.00000 -0.00002 1.92066 A21 1.90046 0.00001 0.00004 -0.00001 0.00003 1.90049 A22 1.92062 0.00000 0.00002 -0.00001 0.00001 1.92063 A23 1.90053 0.00000 -0.00003 0.00002 -0.00001 1.90051 A24 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A25 1.91064 0.00000 -0.00002 0.00001 -0.00001 1.91063 A26 1.91066 0.00000 -0.00001 0.00000 -0.00001 1.91064 A27 1.91064 0.00000 -0.00001 0.00000 -0.00001 1.91063 A28 1.91063 0.00000 0.00001 -0.00001 0.00000 1.91064 A29 1.91059 0.00000 0.00003 0.00000 0.00003 1.91062 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 D1 1.04701 0.00000 0.00008 0.00004 0.00012 1.04713 D2 3.14143 0.00000 0.00008 0.00003 0.00010 3.14153 D3 -1.04734 0.00000 0.00006 0.00003 0.00009 -1.04725 D4 3.14139 0.00000 0.00010 0.00004 0.00013 3.14152 D5 -1.04738 0.00000 0.00009 0.00003 0.00012 -1.04726 D6 1.04703 0.00000 0.00008 0.00003 0.00011 1.04715 D7 -1.04742 0.00000 0.00011 0.00003 0.00014 -1.04728 D8 1.04700 0.00000 0.00010 0.00002 0.00012 1.04713 D9 3.14141 0.00000 0.00009 0.00002 0.00011 3.14153 D10 1.04752 0.00000 -0.00023 -0.00001 -0.00024 1.04728 D11 -1.04691 0.00000 -0.00021 -0.00001 -0.00022 -1.04713 D12 -3.14128 0.00000 -0.00024 -0.00001 -0.00024 -3.14152 D13 -3.14126 0.00000 -0.00023 -0.00002 -0.00025 -3.14151 D14 1.04749 0.00000 -0.00021 -0.00002 -0.00023 1.04726 D15 -1.04688 0.00000 -0.00024 -0.00001 -0.00025 -1.04713 D16 -1.04692 0.00000 -0.00018 -0.00003 -0.00021 -1.04713 D17 -3.14136 0.00000 -0.00016 -0.00002 -0.00018 -3.14154 D18 1.04746 0.00000 -0.00019 -0.00002 -0.00021 1.04725 D19 1.04737 0.00000 -0.00011 0.00003 -0.00008 1.04729 D20 -3.14139 0.00000 -0.00013 0.00003 -0.00010 -3.14149 D21 -1.04705 0.00000 -0.00009 0.00002 -0.00006 -1.04711 D22 -3.14146 0.00000 -0.00006 0.00001 -0.00005 -3.14151 D23 -1.04703 0.00000 -0.00009 0.00001 -0.00007 -1.04711 D24 1.04731 0.00000 -0.00004 0.00001 -0.00003 1.04727 D25 -1.04708 0.00000 -0.00006 0.00000 -0.00005 -1.04713 D26 1.04735 0.00000 -0.00008 0.00001 -0.00007 1.04728 D27 -3.14150 0.00000 -0.00004 0.00000 -0.00003 -3.14153 D28 1.04717 0.00000 0.00007 0.00002 0.00009 1.04726 D29 -1.04721 0.00000 0.00008 0.00001 0.00009 -1.04712 D30 -3.14158 0.00000 0.00005 0.00002 0.00007 -3.14151 D31 3.14158 0.00000 0.00006 0.00002 0.00009 -3.14152 D32 1.04719 0.00000 0.00008 0.00001 0.00009 1.04728 D33 -1.04718 0.00000 0.00004 0.00002 0.00007 -1.04711 D34 -1.04723 0.00000 0.00007 0.00003 0.00009 -1.04714 D35 3.14157 0.00000 0.00008 0.00002 0.00010 -3.14152 D36 1.04720 0.00000 0.00005 0.00003 0.00007 1.04727 Item Value Threshold Converged? Maximum Force 0.000014 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000456 0.000060 NO RMS Displacement 0.000101 0.000040 NO Predicted change in Energy=-3.772617D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711802 2.207053 -1.232339 2 1 0 -1.080333 1.685901 -2.116104 3 1 0 -1.080413 3.232961 -1.222674 4 1 0 0.378307 2.201585 -1.222744 5 6 0 -0.711830 0.072229 -0.000201 6 1 0 0.378280 0.083232 -0.000127 7 1 0 -1.080475 -0.432589 0.892952 8 1 0 -1.080367 -0.432294 -0.893560 9 6 0 -0.711805 2.206696 1.232539 10 1 0 -1.080455 3.232591 1.223155 11 1 0 -1.080326 1.685264 2.116141 12 1 0 0.378300 2.201223 1.222934 13 6 0 -2.724366 1.495341 0.000006 14 1 0 -3.077306 0.979676 -0.893293 15 1 0 -3.077338 0.979566 0.893229 16 1 0 -3.077332 2.526785 0.000080 17 7 0 -1.214945 1.495337 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 H 1.090163 1.786508 0.000000 4 H 1.090165 1.786520 1.786506 0.000000 5 C 2.464881 2.686406 3.408889 2.686479 0.000000 6 H 2.686492 3.028771 3.680109 2.445855 1.090165 7 H 3.408884 3.680002 4.232273 3.680093 1.090166 8 H 2.686403 2.445683 3.680002 3.028764 1.090162 9 C 2.464878 3.408878 2.686478 2.686408 2.464873 10 H 2.686462 3.680067 2.445829 3.028759 3.408866 11 H 3.408869 4.232245 3.680089 3.679993 2.686368 12 H 2.686395 3.679991 3.028750 2.445677 2.686458 13 C 2.464877 2.686462 2.686420 3.408882 2.464862 14 H 2.686451 2.445797 3.028757 3.680063 2.686364 15 H 3.408889 3.680084 3.680020 4.232275 2.686467 16 H 2.686413 3.028750 2.445710 3.680013 3.408877 17 N 1.509426 2.128934 2.128940 2.128933 1.509425 6 7 8 9 10 6 H 0.000000 7 H 1.786513 0.000000 8 H 1.786516 1.786512 0.000000 9 C 2.686420 2.686459 3.408871 0.000000 10 H 3.680052 3.680024 4.232241 1.090161 0.000000 11 H 3.028635 2.445709 3.679994 1.090161 1.786517 12 H 2.445765 3.028841 3.680036 1.090161 1.786528 13 C 3.408879 2.686380 2.686441 2.464866 2.686368 14 H 3.680004 3.028613 2.445695 3.408862 3.679999 15 H 3.680053 2.445739 3.028837 2.686396 3.028616 16 H 4.232281 3.680020 3.680028 2.686471 2.445729 17 N 2.128945 2.128928 2.128928 1.509410 2.128903 11 12 13 14 15 11 H 0.000000 12 H 1.786511 0.000000 13 C 2.686442 3.408864 0.000000 14 H 3.680011 4.232234 1.090165 0.000000 15 H 2.445727 3.680025 1.090165 1.786522 0.000000 16 H 3.028845 3.680047 1.090166 1.786523 1.786505 17 N 2.128901 2.128909 1.509421 2.128916 2.128937 16 17 16 H 0.000000 17 N 2.128936 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.469704 -0.316447 0.134921 2 1 0 -1.602200 -1.042592 0.937176 3 1 0 -2.008416 0.601853 0.369375 4 1 0 -1.829518 -0.730593 -0.807139 5 6 0 0.759000 -1.263626 -0.324830 6 1 0 0.381980 -1.670472 -1.263336 7 1 0 1.818340 -1.024466 -0.420025 8 1 0 0.609148 -1.982389 0.481009 9 6 0 0.198555 1.005195 -1.108380 10 1 0 -0.353026 1.913284 -0.864283 11 1 0 1.262246 1.226672 -1.197605 12 1 0 -0.174247 0.580751 -2.040751 13 6 0 0.512148 0.574877 1.298289 14 1 0 0.364325 -0.158186 2.091527 15 1 0 1.573378 0.799853 1.190408 16 1 0 -0.041980 1.486246 1.523703 17 7 0 -0.000004 0.000006 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174870 4.6174568 4.6174446 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0906202108 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997628 0.055520 -0.023101 0.033510 Ang= 7.89 deg. Keep R1 ints in memory in canonical form, NReq=43473790. 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) = -214.181273516 A.U. after 6 cycles NFock= 6 Conv=0.21D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001030 0.000001595 0.000001164 2 1 -0.000001533 -0.000001343 -0.000000869 3 1 -0.000001322 -0.000002345 0.000002587 4 1 -0.000001309 -0.000003478 0.000001393 5 6 -0.000005533 -0.000004021 0.000003005 6 1 -0.000001501 0.000005607 -0.000001263 7 1 -0.000000295 0.000004204 -0.000001481 8 1 -0.000000084 0.000002481 -0.000000018 9 6 -0.000002825 -0.000002666 -0.000000277 10 1 0.000005123 0.000003952 0.000002514 11 1 -0.000002154 0.000000252 0.000004280 12 1 0.000004136 0.000004217 -0.000000536 13 6 -0.000004511 0.000004072 -0.000000866 14 1 -0.000005660 0.000002450 -0.000000073 15 1 -0.000001078 -0.000000152 0.000000352 16 1 -0.000000407 -0.000001106 -0.000002213 17 7 0.000017920 -0.000013721 -0.000007700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017920 RMS 0.000004271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011655 RMS 0.000003178 Search for a local minimum. Step number 10 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -5.92D-07 DEPred=-3.77D-09 R= 1.57D+02 Trust test= 1.57D+02 RLast= 8.42D-04 DXMaxT set to 1.26D-01 ITU= 0 0 -1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00221 0.00340 0.00501 0.00839 0.04425 Eigenvalues --- 0.04858 0.05080 0.05345 0.05769 0.05823 Eigenvalues --- 0.05824 0.05844 0.06083 0.06279 0.06906 Eigenvalues --- 0.13057 0.14172 0.14704 0.15074 0.15459 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16020 Eigenvalues --- 0.16357 0.18327 0.19229 0.20702 0.28310 Eigenvalues --- 0.30930 0.34666 0.36481 0.36916 0.37177 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37469 0.37707 0.38611 0.40948 0.85051 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.90040134D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.28372 0.05385 0.16664 0.38329 0.11250 Iteration 1 RMS(Cart)= 0.00001197 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 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85240 -0.00001 0.00000 0.00000 0.00000 2.85240 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85240 -0.00001 -0.00001 0.00000 -0.00001 2.85239 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85237 0.00001 0.00000 0.00001 0.00001 2.85238 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R14 2.06011 0.00000 0.00000 0.00001 0.00000 2.06012 R15 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R16 2.85239 0.00001 0.00000 0.00001 0.00001 2.85240 A1 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92064 A2 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A3 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A4 1.92064 0.00000 0.00001 0.00000 0.00001 1.92065 A5 1.90051 0.00000 0.00000 -0.00001 -0.00001 1.90051 A6 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A7 1.92065 0.00000 0.00001 0.00000 0.00001 1.92065 A8 1.92066 0.00000 -0.00001 0.00002 0.00001 1.92066 A9 1.90052 -0.00001 -0.00001 -0.00001 -0.00002 1.90050 A10 1.92065 0.00000 0.00001 -0.00001 0.00001 1.92066 A11 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A12 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A13 1.92067 0.00000 0.00001 -0.00001 0.00000 1.92066 A14 1.92068 -0.00001 -0.00002 0.00001 -0.00001 1.92067 A15 1.90049 0.00001 -0.00001 0.00001 0.00001 1.90049 A16 1.92066 0.00000 0.00000 0.00001 0.00001 1.92066 A17 1.90048 0.00000 0.00001 -0.00001 0.00000 1.90048 A18 1.90049 0.00000 0.00000 0.00000 0.00000 1.90050 A19 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A20 1.92066 0.00000 -0.00001 0.00000 -0.00001 1.92065 A21 1.90049 0.00001 0.00002 -0.00001 0.00001 1.90050 A22 1.92063 0.00000 0.00001 0.00000 0.00000 1.92064 A23 1.90051 0.00000 -0.00002 0.00001 0.00000 1.90051 A24 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A25 1.91063 0.00000 -0.00001 0.00001 0.00000 1.91063 A26 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A28 1.91064 0.00000 0.00001 -0.00001 0.00000 1.91064 A29 1.91062 0.00000 0.00001 0.00000 0.00000 1.91062 A30 1.91064 0.00000 0.00000 0.00000 0.00000 1.91063 D1 1.04713 0.00000 0.00000 0.00000 0.00000 1.04713 D2 3.14153 0.00000 0.00001 0.00000 0.00000 3.14154 D3 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 D4 3.14152 0.00000 0.00001 -0.00001 0.00000 3.14152 D5 -1.04726 0.00000 0.00001 -0.00001 0.00000 -1.04726 D6 1.04715 0.00000 0.00001 -0.00001 -0.00001 1.04714 D7 -1.04728 0.00000 0.00001 -0.00001 0.00000 -1.04728 D8 1.04713 0.00000 0.00002 -0.00002 0.00000 1.04713 D9 3.14153 0.00000 0.00001 -0.00002 0.00000 3.14153 D10 1.04728 0.00000 0.00000 -0.00001 -0.00001 1.04726 D11 -1.04713 0.00000 0.00000 -0.00002 -0.00002 -1.04715 D12 -3.14152 0.00000 -0.00001 -0.00001 -0.00002 -3.14154 D13 -3.14151 0.00000 0.00000 -0.00002 -0.00002 -3.14153 D14 1.04726 0.00000 0.00000 -0.00002 -0.00002 1.04724 D15 -1.04713 0.00000 0.00000 -0.00002 -0.00002 -1.04715 D16 -1.04713 0.00000 0.00002 -0.00003 -0.00001 -1.04714 D17 -3.14154 0.00000 0.00002 -0.00003 -0.00001 -3.14155 D18 1.04725 0.00000 0.00001 -0.00003 -0.00001 1.04724 D19 1.04729 0.00000 -0.00001 -0.00002 -0.00002 1.04726 D20 -3.14149 0.00000 -0.00001 -0.00001 -0.00002 -3.14152 D21 -1.04711 0.00000 0.00000 -0.00002 -0.00002 -1.04713 D22 -3.14151 0.00000 0.00001 -0.00004 -0.00003 -3.14154 D23 -1.04711 0.00000 0.00000 -0.00003 -0.00002 -1.04713 D24 1.04727 0.00000 0.00001 -0.00003 -0.00002 1.04725 D25 -1.04713 0.00000 0.00002 -0.00003 -0.00001 -1.04714 D26 1.04728 0.00000 0.00001 -0.00003 -0.00001 1.04726 D27 -3.14153 0.00000 0.00002 -0.00003 -0.00001 -3.14154 D28 1.04726 0.00000 -0.00002 0.00001 -0.00001 1.04725 D29 -1.04712 0.00000 -0.00001 0.00000 -0.00001 -1.04713 D30 -3.14151 0.00000 -0.00002 0.00001 -0.00001 -3.14153 D31 -3.14152 0.00000 -0.00002 0.00001 -0.00001 -3.14153 D32 1.04728 0.00000 -0.00001 0.00000 -0.00001 1.04728 D33 -1.04711 0.00000 -0.00002 0.00001 -0.00001 -1.04712 D34 -1.04714 0.00000 -0.00002 0.00002 -0.00001 -1.04714 D35 -3.14152 0.00000 -0.00001 0.00001 -0.00001 -3.14152 D36 1.04727 0.00000 -0.00003 0.00002 -0.00001 1.04726 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000041 0.000060 YES RMS Displacement 0.000012 0.000040 YES Predicted change in Energy=-9.350821D-10 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) 110.0449 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0458 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.891 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0445 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8915 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8908 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0449 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0455 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8918 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0451 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8905 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8907 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.046 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.047 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8898 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0455 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8897 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8903 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0458 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0458 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8898 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0442 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8915 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8913 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4712 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4718 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4712 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4715 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4703 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4713 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 59.9959 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 179.9966 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.0029 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 179.9958 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -60.0034 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 59.997 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -60.0048 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 59.9959 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 179.9964 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0046 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -59.9963 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -179.9961 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -179.9955 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 60.0036 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -59.9962 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.9961 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) -179.997 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.0032 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 60.0051 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) -179.9944 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -59.9953 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -179.9953 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -59.9947 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0044 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -59.9961 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 60.0045 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -179.9964 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 60.0038 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -59.9955 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -179.9954 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -179.9958 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 60.0049 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -59.995 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -59.9965 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -179.9958 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 60.0043 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711802 2.207053 -1.232339 2 1 0 -1.080333 1.685901 -2.116104 3 1 0 -1.080413 3.232961 -1.222674 4 1 0 0.378307 2.201585 -1.222744 5 6 0 -0.711830 0.072229 -0.000201 6 1 0 0.378280 0.083232 -0.000127 7 1 0 -1.080475 -0.432589 0.892952 8 1 0 -1.080367 -0.432294 -0.893560 9 6 0 -0.711805 2.206696 1.232539 10 1 0 -1.080455 3.232591 1.223155 11 1 0 -1.080326 1.685264 2.116141 12 1 0 0.378300 2.201223 1.222934 13 6 0 -2.724366 1.495341 0.000006 14 1 0 -3.077306 0.979676 -0.893293 15 1 0 -3.077338 0.979566 0.893229 16 1 0 -3.077332 2.526785 0.000080 17 7 0 -1.214945 1.495337 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 H 1.090163 1.786508 0.000000 4 H 1.090165 1.786520 1.786506 0.000000 5 C 2.464881 2.686406 3.408889 2.686479 0.000000 6 H 2.686492 3.028771 3.680109 2.445855 1.090165 7 H 3.408884 3.680002 4.232273 3.680093 1.090166 8 H 2.686403 2.445683 3.680002 3.028764 1.090162 9 C 2.464878 3.408878 2.686478 2.686408 2.464873 10 H 2.686462 3.680067 2.445829 3.028759 3.408866 11 H 3.408869 4.232245 3.680089 3.679993 2.686368 12 H 2.686395 3.679991 3.028750 2.445677 2.686458 13 C 2.464877 2.686462 2.686420 3.408882 2.464862 14 H 2.686451 2.445797 3.028757 3.680063 2.686364 15 H 3.408889 3.680084 3.680020 4.232275 2.686467 16 H 2.686413 3.028750 2.445710 3.680013 3.408877 17 N 1.509426 2.128934 2.128940 2.128933 1.509425 6 7 8 9 10 6 H 0.000000 7 H 1.786513 0.000000 8 H 1.786516 1.786512 0.000000 9 C 2.686420 2.686459 3.408871 0.000000 10 H 3.680052 3.680024 4.232241 1.090161 0.000000 11 H 3.028635 2.445709 3.679994 1.090161 1.786517 12 H 2.445765 3.028841 3.680036 1.090161 1.786528 13 C 3.408879 2.686380 2.686441 2.464866 2.686368 14 H 3.680004 3.028613 2.445695 3.408862 3.679999 15 H 3.680053 2.445739 3.028837 2.686396 3.028616 16 H 4.232281 3.680020 3.680028 2.686471 2.445729 17 N 2.128945 2.128928 2.128928 1.509410 2.128903 11 12 13 14 15 11 H 0.000000 12 H 1.786511 0.000000 13 C 2.686442 3.408864 0.000000 14 H 3.680011 4.232234 1.090165 0.000000 15 H 2.445727 3.680025 1.090165 1.786522 0.000000 16 H 3.028845 3.680047 1.090166 1.786523 1.786505 17 N 2.128901 2.128909 1.509421 2.128916 2.128937 16 17 16 H 0.000000 17 N 2.128936 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.469704 -0.316447 0.134921 2 1 0 -1.602200 -1.042592 0.937176 3 1 0 -2.008416 0.601853 0.369375 4 1 0 -1.829518 -0.730593 -0.807139 5 6 0 0.759000 -1.263626 -0.324830 6 1 0 0.381980 -1.670472 -1.263336 7 1 0 1.818340 -1.024466 -0.420025 8 1 0 0.609148 -1.982389 0.481009 9 6 0 0.198555 1.005195 -1.108380 10 1 0 -0.353026 1.913284 -0.864283 11 1 0 1.262246 1.226672 -1.197605 12 1 0 -0.174247 0.580751 -2.040751 13 6 0 0.512148 0.574877 1.298289 14 1 0 0.364325 -0.158186 2.091527 15 1 0 1.573378 0.799853 1.190408 16 1 0 -0.041980 1.486246 1.523703 17 7 0 -0.000004 0.000006 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174870 4.6174568 4.6174446 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19646 -0.92556 -0.92556 -0.92556 -0.80746 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58034 -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 -0.02630 -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 -- 0.54825 0.54825 0.54825 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67852 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 1.27495 1.27495 1.27496 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58820 1.61880 1.61880 Alpha virt. eigenvalues -- 1.61881 1.63901 1.63902 1.69276 1.69276 Alpha virt. eigenvalues -- 1.69277 1.82226 1.82227 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86858 1.86858 1.86859 1.90598 1.91321 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92365 1.92365 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21820 2.21820 2.21821 Alpha virt. eigenvalues -- 2.40721 2.40721 2.44141 2.44141 2.44142 Alpha virt. eigenvalues -- 2.47240 2.47842 2.47843 2.47843 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66410 2.71267 2.71267 2.75277 Alpha virt. eigenvalues -- 2.75277 2.75277 2.95984 3.03760 3.03760 Alpha virt. eigenvalues -- 3.03762 3.20524 3.20525 3.20525 3.23327 Alpha virt. eigenvalues -- 3.23327 3.23327 3.32453 3.32453 3.96325 Alpha virt. eigenvalues -- 4.31130 4.33175 4.33175 4.33176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928707 0.390122 0.390122 0.390121 -0.045923 -0.002989 2 H 0.390122 0.499895 -0.023037 -0.023036 -0.002990 -0.000389 3 H 0.390122 -0.023037 0.499896 -0.023037 0.003862 0.000010 4 H 0.390121 -0.023036 -0.023037 0.499896 -0.002989 0.003155 5 C -0.045923 -0.002990 0.003862 -0.002989 4.928697 0.390121 6 H -0.002989 -0.000389 0.000010 0.003155 0.390121 0.499899 7 H 0.003862 0.000010 -0.000192 0.000010 0.390122 -0.023038 8 H -0.002990 0.003156 0.000010 -0.000389 0.390122 -0.023037 9 C -0.045925 0.003862 -0.002989 -0.002990 -0.045925 -0.002989 10 H -0.002990 0.000010 0.003155 -0.000389 0.003863 0.000010 11 H 0.003863 -0.000192 0.000010 0.000010 -0.002990 -0.000389 12 H -0.002990 0.000010 -0.000389 0.003156 -0.002990 0.003155 13 C -0.045925 -0.002989 -0.002990 0.003862 -0.045926 0.003862 14 H -0.002990 0.003155 -0.000389 0.000010 -0.002990 0.000010 15 H 0.003862 0.000010 0.000010 -0.000192 -0.002990 0.000010 16 H -0.002990 -0.000389 0.003156 0.000010 0.003862 -0.000192 17 N 0.240688 -0.028838 -0.028838 -0.028838 0.240683 -0.028839 7 8 9 10 11 12 1 C 0.003862 -0.002990 -0.045925 -0.002990 0.003863 -0.002990 2 H 0.000010 0.003156 0.003862 0.000010 -0.000192 0.000010 3 H -0.000192 0.000010 -0.002989 0.003155 0.000010 -0.000389 4 H 0.000010 -0.000389 -0.002990 -0.000389 0.000010 0.003156 5 C 0.390122 0.390122 -0.045925 0.003863 -0.002990 -0.002990 6 H -0.023038 -0.023037 -0.002989 0.000010 -0.000389 0.003155 7 H 0.499901 -0.023036 -0.002990 0.000010 0.003156 -0.000389 8 H -0.023036 0.499899 0.003862 -0.000192 0.000010 0.000010 9 C -0.002990 0.003862 4.928700 0.390123 0.390123 0.390123 10 H 0.000010 -0.000192 0.390123 0.499896 -0.023036 -0.023035 11 H 0.003156 0.000010 0.390123 -0.023036 0.499899 -0.023037 12 H -0.000389 0.000010 0.390123 -0.023035 -0.023037 0.499895 13 C -0.002990 -0.002990 -0.045926 -0.002990 -0.002990 0.003863 14 H -0.000389 0.003156 0.003863 0.000010 0.000010 -0.000192 15 H 0.003155 -0.000389 -0.002990 -0.000389 0.003156 0.000010 16 H 0.000010 0.000010 -0.002990 0.003156 -0.000389 0.000010 17 N -0.028838 -0.028837 0.240685 -0.028840 -0.028840 -0.028839 13 14 15 16 17 1 C -0.045925 -0.002990 0.003862 -0.002990 0.240688 2 H -0.002989 0.003155 0.000010 -0.000389 -0.028838 3 H -0.002990 -0.000389 0.000010 0.003156 -0.028838 4 H 0.003862 0.000010 -0.000192 0.000010 -0.028838 5 C -0.045926 -0.002990 -0.002990 0.003862 0.240683 6 H 0.003862 0.000010 0.000010 -0.000192 -0.028839 7 H -0.002990 -0.000389 0.003155 0.000010 -0.028838 8 H -0.002990 0.003156 -0.000389 0.000010 -0.028837 9 C -0.045926 0.003863 -0.002990 -0.002990 0.240685 10 H -0.002990 0.000010 -0.000389 0.003156 -0.028840 11 H -0.002990 0.000010 0.003156 -0.000389 -0.028840 12 H 0.003863 -0.000192 0.000010 0.000010 -0.028839 13 C 4.928724 0.390121 0.390121 0.390122 0.240693 14 H 0.390121 0.499895 -0.023036 -0.023035 -0.028840 15 H 0.390121 -0.023036 0.499893 -0.023037 -0.028838 16 H 0.390122 -0.023035 -0.023037 0.499890 -0.028837 17 N 0.240693 -0.028840 -0.028838 -0.028837 6.780327 Mulliken charges: 1 1 C -0.195634 2 H 0.181629 3 H 0.181629 4 H 0.181629 5 C -0.195619 6 H 0.181628 7 H 0.181625 8 H 0.181624 9 C -0.195627 10 H 0.181627 11 H 0.181626 12 H 0.181628 13 C -0.195650 14 H 0.181631 15 H 0.181633 16 H 0.181631 17 N -0.397012 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349254 5 C 0.349258 9 C 0.349254 13 C 0.349245 17 N -0.397012 Electronic spatial extent (au): = 447.1190 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8376 YY= -25.8377 ZZ= -25.8378 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= 0.0000 ZZ= -0.0001 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9669 YYY= -0.3143 ZZZ= 0.2957 XYY= 0.5345 XXY= -0.4548 XXZ= 0.1494 XZZ= 0.4321 YZZ= 0.7690 YYZ= -0.4449 XYZ= 0.1994 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -169.6375 YYYY= -175.3529 ZZZZ= -172.5653 XXXY= 2.2287 XXXZ= -1.6786 YYYX= -4.9198 YYYZ= -0.9453 ZZZX= 3.4055 ZZZY= -0.2822 XXYY= -58.3159 XXZZ= -61.1032 YYZZ= -55.3861 XXYZ= 1.2286 YYXZ= -1.7269 ZZXY= 2.6911 N-N= 2.130906202108D+02 E-N=-9.116419091042D+02 KE= 2.120121300063D+02 1\1\GINC-CX1-29-9-3\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\05- Mar-2014\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafi ne scf=conver=9\\[N(CH3)4]+_opt_631G\\1,1\C,-0.7118018341,2.2070529821 ,-1.2323385969\H,-1.0803327357,1.6859013426,-2.1161036832\H,-1.0804129 956,3.2329613418,-1.2226742962\H,0.3783074191,2.2015847551,-1.22274384 54\C,-0.7118299835,0.07222892,-0.0002006819\H,0.3782796984,0.083232198 ,-0.000127439\H,-1.0804753762,-0.4325888085,0.8929516907\H,-1.08036660 63,-0.4322939751,-0.8935597982\C,-0.7118051601,2.206695924,1.232539360 9\H,-1.0804546607,3.2325907702,1.2231545748\H,-1.0803255259,1.68526449 67,2.1161410572\H,0.3782998199,2.2012232862,1.2229336091\C,-2.72436561 13,1.495340502,0.0000055426\H,-3.0773061332,0.9796756264,-0.8932934602 \H,-3.0773375793,0.979565731,0.8932288651\H,-3.0773315338,2.5267848566 ,0.000080354\N,-1.2149449516,1.4953374809,0.0000066839\\Version=ES64L- G09RevD.01\State=1-A\HF=-214.1812735\RMSD=2.144e-10\RMSF=4.271e-06\Dip ole=-0.0000099,0.0000052,-0.0000078\Quadrupole=0.0000122,0.0000089,-0. 0000211,-0.0000292,-0.000065,-0.0000779\PG=C01 [X(C4H12N1)]\\@ A CHEMICAL PHYSICIST MAKES PRECISE MEASUREMENTS ON IMPURE COMPOUNDS. A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS. Job cpu time: 0 days 0 hours 16 minutes 43.3 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 5 17:47:21 2014.