Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86448/Gau-24747.inp" -scrdir="/home/scan-user-1/run/86448/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 24748. 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 26-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6343786.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine sc f=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- N(CH3)4+ Optimisation --------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -4.1041 1.49575 0. H -4.46076 2.50456 0.00002 H -4.46078 0.99136 -0.87366 H -4.46078 0.99133 0.87364 C -2.05079 0.04379 0. H -2.40746 -0.4606 -0.87365 H -0.98079 0.04378 0. H -2.40746 -0.4606 0.87365 C -2.05076 2.22168 1.2574 H -0.98076 2.2215 1.2575 H -2.40726 3.23055 1.25731 H -2.40759 1.7174 2.13106 C -2.05076 2.22168 -1.2574 H -0.98076 2.22336 -1.25643 H -2.40584 1.71616 -2.13105 H -2.40901 3.22993 -1.25838 N -2.5641 1.49573 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 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) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 179.9989 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 59.9989 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0011 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -60.0011 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 179.9989 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 59.9989 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 59.9989 estimate D2E/DX2 ! ! D8 D(4,1,17,9) -60.0011 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.9989 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9999 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 179.9998 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.0001 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9999 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.0001 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 59.9999 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0001 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 59.9999 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 179.9999 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 179.9889 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 59.9889 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0111 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0111 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 179.9889 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9889 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 59.9889 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.0111 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9889 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 179.8889 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.1111 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 59.8889 estimate D2E/DX2 ! ! D31 D(15,13,17,1) -60.1111 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 59.8889 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 179.8889 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 59.8889 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 179.8889 estimate D2E/DX2 ! ! D36 D(16,13,17,9) -60.1111 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 -4.104103 1.495745 0.000000 2 1 0 -4.460756 2.504556 0.000020 3 1 0 -4.460775 0.991364 -0.873661 4 1 0 -4.460776 0.991330 0.873642 5 6 0 -2.050787 0.043794 0.000000 6 1 0 -2.407462 -0.460605 -0.873650 7 1 0 -0.980787 0.043782 -0.000002 8 1 0 -2.407458 -0.460604 0.873653 9 6 0 -2.050760 2.221683 1.257405 10 1 0 -0.980760 2.221500 1.257502 11 1 0 -2.407255 3.230549 1.257307 12 1 0 -2.407593 1.717397 2.131056 13 6 0 -2.050760 2.221683 -1.257405 14 1 0 -0.980762 2.223364 -1.256427 15 1 0 -2.405835 1.716156 -2.131055 16 1 0 -2.409011 3.229927 -1.258384 17 7 0 -2.564103 1.495726 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 2.514810 3.444314 2.732986 2.732969 0.000000 6 H 2.732976 3.710996 2.514817 3.062228 1.070000 7 H 3.444314 4.262112 3.710998 3.710987 1.070000 8 H 2.732979 3.710989 3.062258 2.514802 1.070000 9 C 2.514809 2.732968 3.444314 2.732987 2.514809 10 H 3.444314 3.711032 4.262112 3.710953 2.732887 11 H 2.733067 2.514897 3.711054 3.062392 3.444314 12 H 2.732888 3.062094 3.710931 2.514722 2.733067 13 C 2.514809 2.732986 2.732968 3.444314 2.514809 14 H 3.444313 3.710537 3.711445 4.262111 2.733877 15 H 2.733878 3.063618 2.515778 3.711651 2.732077 16 H 2.732078 2.513842 3.060868 3.710335 3.444313 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 3.444314 2.732978 2.732976 0.000000 10 H 3.710926 2.514712 3.062105 1.070000 0.000000 11 H 4.262112 3.710947 3.711038 1.070000 1.747303 12 H 3.711058 3.062380 2.514906 1.070000 1.747303 13 C 2.732978 2.732976 3.444314 2.514810 2.733068 14 H 3.063605 2.515787 3.711655 2.732078 2.513930 15 H 2.513833 3.060879 3.710330 3.444314 3.710597 16 H 3.710531 3.711451 4.262112 2.733879 3.063741 17 N 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732888 3.444315 0.000000 14 H 3.060746 3.710376 1.070000 0.000000 15 H 3.711386 4.262112 1.070000 1.747303 0.000000 16 H 2.515692 3.711611 1.070000 1.747303 1.747303 17 N 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 N 2.148263 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4684125 4.4684121 4.4684107 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 210.8242936546 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.41D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473599. 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) = -214.175559183 A.U. after 12 cycles NFock= 12 Conv=0.80D-09 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64892 -10.40918 -10.40918 -10.40918 -10.40916 Alpha occ. eigenvalues -- -1.17609 -0.92245 -0.92245 -0.92245 -0.81420 Alpha occ. eigenvalues -- -0.69461 -0.69461 -0.69461 -0.62283 -0.62283 Alpha occ. eigenvalues -- -0.58494 -0.58494 -0.58494 -0.57750 -0.57750 Alpha occ. eigenvalues -- -0.57750 Alpha virt. eigenvalues -- -0.13305 -0.07642 -0.06503 -0.06503 -0.06503 Alpha virt. eigenvalues -- -0.02728 -0.02728 -0.02728 -0.00421 -0.00421 Alpha virt. eigenvalues -- -0.00224 -0.00224 -0.00224 0.04390 0.04390 Alpha virt. eigenvalues -- 0.04390 0.28362 0.28362 0.28362 0.29126 Alpha virt. eigenvalues -- 0.29126 0.35879 0.45574 0.45574 0.45574 Alpha virt. eigenvalues -- 0.55071 0.55071 0.55071 0.63064 0.63064 Alpha virt. eigenvalues -- 0.63064 0.67941 0.67941 0.67941 0.68891 Alpha virt. eigenvalues -- 0.73890 0.74434 0.74434 0.74434 0.75233 Alpha virt. eigenvalues -- 0.75233 0.79521 0.79521 0.79521 1.04327 Alpha virt. eigenvalues -- 1.04327 1.25415 1.25415 1.25415 1.28720 Alpha virt. eigenvalues -- 1.28720 1.28720 1.56840 1.58956 1.58956 Alpha virt. eigenvalues -- 1.58956 1.63148 1.63148 1.66321 1.66321 Alpha virt. eigenvalues -- 1.66322 1.84098 1.84098 1.84098 1.84821 Alpha virt. eigenvalues -- 1.89539 1.89539 1.89539 1.89767 1.94452 Alpha virt. eigenvalues -- 1.94453 1.95061 1.95061 1.95061 2.12428 Alpha virt. eigenvalues -- 2.12428 2.12428 2.22158 2.22158 2.22158 Alpha virt. eigenvalues -- 2.40682 2.40682 2.44533 2.44533 2.44533 Alpha virt. eigenvalues -- 2.50330 2.51642 2.51642 2.51642 2.70666 Alpha virt. eigenvalues -- 2.70666 2.70666 2.72968 2.72968 2.77139 Alpha virt. eigenvalues -- 2.77139 2.77139 3.01245 3.08818 3.08818 Alpha virt. eigenvalues -- 3.08818 3.25135 3.25135 3.25135 3.26952 Alpha virt. eigenvalues -- 3.26952 3.26952 3.35691 3.35691 3.92047 Alpha virt. eigenvalues -- 4.28930 4.32960 4.32960 4.32961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904599 0.392625 0.392626 0.392625 -0.041132 -0.002403 2 H 0.392625 0.496427 -0.024314 -0.024313 0.003393 0.000004 3 H 0.392626 -0.024314 0.496428 -0.024316 -0.002404 0.002703 4 H 0.392625 -0.024313 -0.024316 0.496428 -0.002403 -0.000330 5 C -0.041132 0.003393 -0.002404 -0.002403 4.904583 0.392625 6 H -0.002403 0.000004 0.002703 -0.000330 0.392625 0.496432 7 H 0.003393 -0.000165 0.000004 0.000004 0.392626 -0.024315 8 H -0.002405 0.000004 -0.000330 0.002703 0.392626 -0.024313 9 C -0.041133 -0.002403 0.003393 -0.002406 -0.041133 0.003393 10 H 0.003393 0.000004 -0.000165 0.000004 -0.002404 0.000004 11 H -0.002404 0.002703 0.000004 -0.000330 0.003393 -0.000165 12 H -0.002403 -0.000330 0.000004 0.002703 -0.002405 0.000004 13 C -0.041133 -0.002411 -0.002396 0.003393 -0.041133 -0.002412 14 H 0.003393 0.000004 0.000004 -0.000165 -0.002401 -0.000329 15 H -0.002401 -0.000329 0.002698 0.000003 -0.002407 0.002708 16 H -0.002407 0.002708 -0.000332 0.000004 0.003393 0.000004 17 N 0.240168 -0.026901 -0.026906 -0.026903 0.240165 -0.026900 7 8 9 10 11 12 1 C 0.003393 -0.002405 -0.041133 0.003393 -0.002404 -0.002403 2 H -0.000165 0.000004 -0.002403 0.000004 0.002703 -0.000330 3 H 0.000004 -0.000330 0.003393 -0.000165 0.000004 0.000004 4 H 0.000004 0.002703 -0.002406 0.000004 -0.000330 0.002703 5 C 0.392626 0.392626 -0.041133 -0.002404 0.003393 -0.002405 6 H -0.024315 -0.024313 0.003393 0.000004 -0.000165 0.000004 7 H 0.496432 -0.024316 -0.002405 0.002704 0.000004 -0.000330 8 H -0.024316 0.496432 -0.002402 -0.000330 0.000004 0.002702 9 C -0.002405 -0.002402 4.904595 0.392625 0.392627 0.392626 10 H 0.002704 -0.000330 0.392625 0.496430 -0.024314 -0.024313 11 H 0.000004 0.000004 0.392627 -0.024314 0.496429 -0.024315 12 H -0.000330 0.002702 0.392626 -0.024313 -0.024315 0.496428 13 C -0.002396 0.003393 -0.041132 -0.002411 -0.002397 0.003393 14 H 0.002698 0.000003 -0.002406 0.002708 -0.000332 0.000004 15 H -0.000332 0.000004 0.003393 0.000004 0.000004 -0.000165 16 H 0.000004 -0.000165 -0.002401 -0.000329 0.002698 0.000003 17 N -0.026906 -0.026903 0.240166 -0.026901 -0.026906 -0.026903 13 14 15 16 17 1 C -0.041133 0.003393 -0.002401 -0.002407 0.240168 2 H -0.002411 0.000004 -0.000329 0.002708 -0.026901 3 H -0.002396 0.000004 0.002698 -0.000332 -0.026906 4 H 0.003393 -0.000165 0.000003 0.000004 -0.026903 5 C -0.041133 -0.002401 -0.002407 0.003393 0.240165 6 H -0.002412 -0.000329 0.002708 0.000004 -0.026900 7 H -0.002396 0.002698 -0.000332 0.000004 -0.026906 8 H 0.003393 0.000003 0.000004 -0.000165 -0.026903 9 C -0.041132 -0.002406 0.003393 -0.002401 0.240166 10 H -0.002411 0.002708 0.000004 -0.000329 -0.026901 11 H -0.002397 -0.000332 0.000004 0.002698 -0.026906 12 H 0.003393 0.000004 -0.000165 0.000003 -0.026903 13 C 4.904595 0.392625 0.392626 0.392626 0.240166 14 H 0.392625 0.496429 -0.024314 -0.024314 -0.026903 15 H 0.392626 -0.024314 0.496428 -0.024314 -0.026903 16 H 0.392626 -0.024314 -0.024314 0.496429 -0.026903 17 N 0.240166 -0.026903 -0.026903 -0.026903 6.781750 Mulliken charges: 1 1 C -0.195002 2 H 0.183295 3 H 0.183300 4 H 0.183298 5 C -0.194983 6 H 0.183291 7 H 0.183297 8 H 0.183293 9 C -0.194996 10 H 0.183294 11 H 0.183299 12 H 0.183297 13 C -0.194996 14 H 0.183297 15 H 0.183297 16 H 0.183296 17 N -0.419576 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354891 5 C 0.354898 9 C 0.354893 13 C 0.354893 17 N -0.419576 Electronic spatial extent (au): = 1779.3684 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.3159 Y= 7.1843 Z= 0.0000 Tot= 14.2582 Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1564 YY= -14.6772 ZZ= -25.4229 XY= -18.4213 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.4710 YY= -3.3626 ZZ= -14.1083 XY= -18.4213 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 112.3717 YYY= -99.5740 ZZZ= 0.0000 XYY= 38.7409 XXY= 9.2114 XXZ= 0.0021 XZZ= 66.2962 YZZ= -36.4592 YYZ= -0.0021 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -942.4703 YYYY= -499.9038 ZZZZ= -173.2890 XXXY= 168.0596 XXXZ= -0.0117 YYYX= 255.5587 YYYZ= -0.0107 ZZZX= -0.0064 ZZZY= 0.0045 XXYY= -220.1392 XXZZ= -233.9411 YYZZ= -109.9487 XXYZ= -0.0038 YYXZ= 0.0096 ZZXY= 99.8653 N-N= 2.108242936546D+02 E-N=-9.072956338347D+02 KE= 2.121355836530D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022783589 0.000000012 -0.000002514 2 1 -0.001763423 0.014683024 0.000001325 3 1 -0.001766315 -0.007341761 -0.012720890 4 1 -0.001765858 -0.007344261 0.012718381 5 6 -0.007593232 0.021482437 0.000002492 6 1 -0.006335125 -0.004109144 -0.012715429 7 1 0.014434360 0.003232181 -0.000001212 8 1 -0.006332999 -0.004108826 0.012717793 9 6 -0.007596518 -0.010739343 -0.018604836 10 1 0.014433933 -0.001619383 -0.002796585 11 1 -0.006333111 0.013071119 -0.002800579 12 1 -0.006340103 -0.008955602 0.009920277 13 6 -0.007592395 -0.010742159 0.018604789 14 1 0.014434991 -0.001599317 0.002808117 15 1 -0.006320555 -0.008969355 -0.009920343 16 1 -0.006351905 0.013063369 0.002789067 17 7 0.000004664 -0.000002992 0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.022783589 RMS 0.009601868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017495521 RMS 0.006966944 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05715 0.05715 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.14384 0.14384 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.21089714D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03879601 RMS(Int)= 0.00033592 Iteration 2 RMS(Cart)= 0.00044863 RMS(Int)= 0.00010723 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R2 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R3 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R4 2.91018 -0.01749 0.00000 -0.05882 -0.05882 2.85136 R5 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R6 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R7 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R8 2.91018 -0.01750 0.00000 -0.05885 -0.05885 2.85133 R9 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R10 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R11 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R12 2.91018 -0.01749 0.00000 -0.05884 -0.05884 2.85134 R13 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R14 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R15 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R16 2.91018 -0.01749 0.00000 -0.05884 -0.05884 2.85134 A1 1.91063 0.00327 0.00000 0.01898 0.01877 1.92941 A2 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A3 1.91063 -0.00327 0.00000 -0.01898 -0.01918 1.89146 A4 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A5 1.91063 -0.00327 0.00000 -0.01898 -0.01917 1.89146 A6 1.91063 -0.00327 0.00000 -0.01898 -0.01917 1.89146 A7 1.91063 0.00327 0.00000 0.01899 0.01878 1.92942 A8 1.91063 0.00327 0.00000 0.01899 0.01879 1.92943 A9 1.91063 -0.00327 0.00000 -0.01899 -0.01918 1.89145 A10 1.91063 0.00327 0.00000 0.01898 0.01878 1.92942 A11 1.91063 -0.00327 0.00000 -0.01899 -0.01919 1.89145 A12 1.91063 -0.00327 0.00000 -0.01899 -0.01918 1.89145 A13 1.91063 0.00327 0.00000 0.01899 0.01879 1.92942 A14 1.91063 0.00327 0.00000 0.01899 0.01879 1.92942 A15 1.91063 -0.00327 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 -0.01900 -0.01919 1.89144 A18 1.91063 -0.00327 0.00000 -0.01899 -0.01918 1.89145 A19 1.91063 0.00327 0.00000 0.01899 0.01879 1.92942 A20 1.91063 0.00327 0.00000 0.01899 0.01879 1.92942 A21 1.91063 -0.00327 0.00000 -0.01897 -0.01917 1.89147 A22 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A23 1.91063 -0.00327 0.00000 -0.01898 -0.01918 1.89145 A24 1.91063 -0.00327 0.00000 -0.01900 -0.01919 1.89144 A25 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A26 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A27 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 D1 3.14157 0.00000 0.00000 -0.00006 -0.00006 3.14152 D2 1.04718 0.00000 0.00000 -0.00006 -0.00006 1.04712 D3 -1.04722 0.00000 0.00000 -0.00006 -0.00006 -1.04727 D4 -1.04722 0.00000 0.00000 -0.00006 -0.00006 -1.04728 D5 3.14157 0.00000 0.00000 -0.00006 -0.00006 3.14151 D6 1.04718 0.00000 0.00000 -0.00006 -0.00006 1.04712 D7 1.04718 0.00000 0.00000 -0.00006 -0.00006 1.04712 D8 -1.04722 0.00000 0.00000 -0.00006 -0.00006 -1.04727 D9 3.14157 0.00000 0.00000 -0.00006 -0.00006 3.14152 D10 1.04719 0.00000 0.00000 -0.00006 -0.00006 1.04714 D11 3.14159 0.00000 0.00000 -0.00006 -0.00006 3.14153 D12 -1.04720 0.00000 0.00000 -0.00005 -0.00005 -1.04725 D13 3.14159 0.00000 0.00000 -0.00006 -0.00006 3.14153 D14 -1.04720 0.00000 0.00000 -0.00006 -0.00006 -1.04726 D15 1.04720 0.00000 0.00000 -0.00006 -0.00006 1.04714 D16 -1.04720 0.00000 0.00000 -0.00007 -0.00007 -1.04727 D17 1.04719 0.00000 0.00000 -0.00007 -0.00007 1.04712 D18 3.14159 0.00000 0.00000 -0.00006 -0.00006 3.14153 D19 3.14140 0.00000 0.00000 -0.00004 -0.00004 3.14136 D20 1.04700 0.00000 0.00000 -0.00005 -0.00005 1.04696 D21 -1.04739 0.00000 0.00000 -0.00005 -0.00005 -1.04744 D22 -1.04739 0.00000 0.00000 -0.00003 -0.00003 -1.04742 D23 3.14140 0.00000 0.00000 -0.00004 -0.00004 3.14136 D24 1.04700 0.00000 0.00000 -0.00004 -0.00004 1.04696 D25 1.04700 0.00000 0.00000 -0.00006 -0.00006 1.04695 D26 -1.04739 0.00000 0.00000 -0.00007 -0.00007 -1.04746 D27 3.14140 0.00000 0.00000 -0.00007 -0.00007 3.14133 D28 3.13965 0.00000 0.00000 0.00039 0.00039 3.14004 D29 -1.04914 0.00001 0.00000 0.00040 0.00040 -1.04874 D30 1.04526 0.00001 0.00000 0.00040 0.00040 1.04566 D31 -1.04914 0.00001 0.00000 0.00040 0.00040 -1.04873 D32 1.04526 0.00001 0.00000 0.00041 0.00041 1.04567 D33 3.13965 0.00001 0.00000 0.00041 0.00041 3.14007 D34 1.04526 0.00000 0.00000 0.00038 0.00038 1.04564 D35 3.13965 0.00001 0.00000 0.00039 0.00039 3.14004 D36 -1.04914 0.00001 0.00000 0.00039 0.00039 -1.04875 Item Value Threshold Converged? Maximum Force 0.017496 0.000015 NO RMS Force 0.006967 0.000010 NO Maximum Displacement 0.095067 0.000060 NO RMS Displacement 0.039164 0.000040 NO Predicted change in Energy=-6.293033D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.072966 1.495713 -0.000024 2 1 0 -4.416488 2.530025 0.000037 3 1 0 -4.416476 0.978614 -0.895810 4 1 0 -4.416504 0.978496 0.895681 5 6 0 -2.061120 0.073161 0.000024 6 1 0 -2.434222 -0.423126 -0.895688 7 1 0 -0.971450 0.094089 -0.000023 8 1 0 -2.434144 -0.423069 0.895802 9 6 0 -2.061174 2.207024 1.231986 10 1 0 -0.971504 2.196380 1.214045 11 1 0 -2.434075 3.230952 1.213736 12 1 0 -2.434479 1.679571 2.109629 13 6 0 -2.061135 2.206996 -1.231986 14 1 0 -0.971466 2.197953 -1.213087 15 1 0 -2.432902 1.678458 -2.109628 16 1 0 -2.435543 3.230390 -1.214693 17 7 0 -2.564094 1.495719 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089865 0.000000 3 H 1.089873 1.791485 0.000000 4 H 1.089872 1.791485 1.791492 0.000000 5 C 2.463977 3.403518 2.677698 2.677624 0.000000 6 H 2.677618 3.667806 2.427798 3.017116 1.089865 7 H 3.403521 4.219250 3.667836 3.667814 1.089871 8 H 2.677680 3.667812 3.017321 2.427784 1.089867 9 C 2.463964 2.677598 3.403521 2.677678 2.463960 10 H 3.403522 3.667840 4.219274 3.667782 2.677531 11 H 2.677729 2.427823 3.667850 3.017407 3.403504 12 H 2.677513 3.016953 3.667739 2.427673 2.677757 13 C 2.463964 2.677670 2.677605 3.403520 2.463961 14 H 3.403523 3.667441 3.668180 4.219274 2.678381 15 H 2.678364 3.018355 2.428518 3.668311 2.676907 16 H 2.676879 2.426979 3.016003 3.667276 3.403502 17 N 1.508872 2.121591 2.121601 2.121600 1.508859 6 7 8 9 10 6 H 0.000000 7 H 1.791488 0.000000 8 H 1.791490 1.791488 0.000000 9 C 3.403506 2.677656 2.677595 0.000000 10 H 3.667742 2.427672 3.016970 1.089869 0.000000 11 H 4.219237 3.667751 3.667827 1.089871 1.791494 12 H 3.667869 3.017423 2.427853 1.089871 1.791496 13 C 2.677655 2.677597 3.403507 2.463973 2.677775 14 H 3.018353 2.428532 3.668323 2.676925 2.427132 15 H 2.426995 3.016041 3.667291 3.403520 3.667524 16 H 3.667417 3.668158 4.219236 2.678371 3.018502 17 N 2.121578 2.121576 2.121579 1.508865 2.121597 11 12 13 14 15 11 H 0.000000 12 H 1.791482 0.000000 13 C 2.677523 3.403521 0.000000 14 H 3.015922 3.667365 1.089871 0.000000 15 H 3.668104 4.219257 1.089871 1.791496 0.000000 16 H 2.428430 3.668264 1.089869 1.791495 1.791482 17 N 2.121578 2.121588 1.508865 2.121598 2.121588 16 17 16 H 0.000000 17 N 2.121577 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6303889 4.6303814 4.6303394 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.3529161136 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.97D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000034 0.000044 0.000045 Rot= 1.000000 0.000002 0.000003 -0.000005 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473599. 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) = -214.181107828 A.U. after 11 cycles NFock= 11 Conv=0.67D-09 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002543288 -0.000004499 -0.000003271 2 1 -0.001392497 -0.000388484 0.000001230 3 1 -0.001396904 0.000194188 0.000332577 4 1 -0.001397085 0.000192122 -0.000334070 5 6 -0.000843826 0.002398031 0.000003253 6 1 0.000645334 -0.001250317 0.000336305 7 1 0.000102742 -0.001447912 -0.000001304 8 1 0.000647340 -0.001249407 -0.000334770 9 6 -0.000852692 -0.001196327 -0.002076816 10 1 0.000097890 0.000723311 0.001251811 11 1 0.000646658 0.000339288 0.001250018 12 1 0.000648071 0.000915487 0.000917149 13 6 -0.000847325 -0.001199997 0.002076868 14 1 0.000098150 0.000716079 -0.001255709 15 1 0.000641467 0.000920092 -0.000917138 16 1 0.000653548 0.000341561 -0.001246155 17 7 0.000005841 -0.000003218 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.002543288 RMS 0.001000448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001644845 RMS 0.000899813 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 5.9559D-01 Trust test= 8.82D-01 RLast= 1.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05919 0.05919 0.05919 Eigenvalues --- 0.05919 0.05919 0.05919 0.05919 0.05919 Eigenvalues --- 0.14384 0.14384 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17409 0.28519 Eigenvalues --- 0.28519 0.28519 0.30319 0.36401 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-2.42174610D-04 EMin= 2.29999952D-03 Quartic linear search produced a step of -0.07898. Iteration 1 RMS(Cart)= 0.00805354 RMS(Int)= 0.00002889 Iteration 2 RMS(Cart)= 0.00002554 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 2.05955 0.00007 -0.00296 0.00407 0.00111 2.06066 R2 2.05956 0.00007 -0.00297 0.00409 0.00112 2.06068 R3 2.05956 0.00007 -0.00297 0.00409 0.00112 2.06068 R4 2.85136 0.00164 0.00465 -0.00086 0.00378 2.85514 R5 2.05955 0.00007 -0.00296 0.00408 0.00111 2.06066 R6 2.05956 0.00007 -0.00297 0.00409 0.00112 2.06068 R7 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06066 R8 2.85133 0.00164 0.00465 -0.00086 0.00379 2.85512 R9 2.05955 0.00007 -0.00297 0.00407 0.00111 2.06066 R10 2.05956 0.00008 -0.00297 0.00409 0.00112 2.06068 R11 2.05956 0.00007 -0.00297 0.00408 0.00112 2.06067 R12 2.85134 0.00164 0.00465 -0.00086 0.00379 2.85513 R13 2.05956 0.00007 -0.00297 0.00408 0.00111 2.06067 R14 2.05956 0.00007 -0.00297 0.00408 0.00112 2.06068 R15 2.05955 0.00008 -0.00297 0.00409 0.00112 2.06068 R16 2.85134 0.00164 0.00465 -0.00086 0.00379 2.85513 A1 1.92941 -0.00149 -0.00148 -0.00655 -0.00806 1.92135 A2 1.92941 -0.00149 -0.00148 -0.00655 -0.00806 1.92135 A3 1.89146 0.00155 0.00151 0.00680 0.00830 1.89975 A4 1.92941 -0.00149 -0.00148 -0.00654 -0.00805 1.92136 A5 1.89146 0.00155 0.00151 0.00685 0.00834 1.89980 A6 1.89146 0.00155 0.00151 0.00685 0.00834 1.89980 A7 1.92942 -0.00149 -0.00148 -0.00655 -0.00805 1.92137 A8 1.92943 -0.00149 -0.00148 -0.00656 -0.00806 1.92136 A9 1.89145 0.00155 0.00151 0.00681 0.00831 1.89976 A10 1.92942 -0.00149 -0.00148 -0.00655 -0.00805 1.92136 A11 1.89145 0.00156 0.00152 0.00687 0.00837 1.89981 A12 1.89145 0.00155 0.00151 0.00681 0.00830 1.89976 A13 1.92942 -0.00149 -0.00148 -0.00656 -0.00806 1.92136 A14 1.92942 -0.00149 -0.00148 -0.00655 -0.00806 1.92137 A15 1.89147 0.00155 0.00151 0.00684 0.00833 1.89980 A16 1.92940 -0.00149 -0.00148 -0.00655 -0.00805 1.92135 A17 1.89144 0.00155 0.00152 0.00682 0.00832 1.89976 A18 1.89145 0.00155 0.00151 0.00684 0.00834 1.89979 A19 1.92942 -0.00149 -0.00148 -0.00655 -0.00806 1.92136 A20 1.92942 -0.00149 -0.00148 -0.00656 -0.00806 1.92136 A21 1.89147 0.00155 0.00151 0.00684 0.00833 1.89980 A22 1.92940 -0.00149 -0.00148 -0.00655 -0.00805 1.92135 A23 1.89145 0.00155 0.00151 0.00684 0.00833 1.89979 A24 1.89144 0.00155 0.00152 0.00683 0.00832 1.89976 A25 1.91064 0.00000 0.00000 -0.00002 -0.00002 1.91063 A26 1.91062 0.00000 0.00000 -0.00002 -0.00002 1.91060 A27 1.91062 0.00000 0.00000 -0.00002 -0.00002 1.91060 A28 1.91063 0.00000 0.00000 0.00004 0.00004 1.91067 A29 1.91063 0.00000 0.00000 0.00003 0.00003 1.91067 A30 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 D1 3.14152 0.00000 0.00000 -0.00033 -0.00033 3.14119 D2 1.04712 0.00000 0.00000 -0.00035 -0.00035 1.04677 D3 -1.04727 0.00000 0.00000 -0.00031 -0.00031 -1.04758 D4 -1.04728 0.00000 0.00000 -0.00035 -0.00034 -1.04762 D5 3.14151 0.00000 0.00000 -0.00036 -0.00036 3.14115 D6 1.04712 0.00000 0.00000 -0.00033 -0.00032 1.04680 D7 1.04712 0.00000 0.00000 -0.00032 -0.00032 1.04680 D8 -1.04727 0.00000 0.00000 -0.00034 -0.00034 -1.04761 D9 3.14152 0.00000 0.00000 -0.00030 -0.00030 3.14122 D10 1.04714 0.00000 0.00000 -0.00037 -0.00036 1.04678 D11 3.14153 0.00000 0.00000 -0.00038 -0.00038 3.14115 D12 -1.04725 0.00000 0.00000 -0.00035 -0.00035 -1.04760 D13 3.14153 0.00000 0.00000 -0.00035 -0.00034 3.14119 D14 -1.04726 0.00000 0.00001 -0.00037 -0.00036 -1.04762 D15 1.04714 0.00000 0.00000 -0.00033 -0.00033 1.04681 D16 -1.04727 0.00000 0.00001 -0.00033 -0.00033 -1.04760 D17 1.04712 0.00000 0.00001 -0.00035 -0.00035 1.04678 D18 3.14153 0.00000 0.00000 -0.00032 -0.00031 3.14121 D19 3.14136 0.00000 0.00000 -0.00002 -0.00001 3.14135 D20 1.04696 0.00000 0.00000 -0.00001 0.00000 1.04695 D21 -1.04744 0.00000 0.00000 -0.00006 -0.00006 -1.04750 D22 -1.04742 0.00000 0.00000 -0.00003 -0.00002 -1.04745 D23 3.14136 0.00000 0.00000 -0.00002 -0.00001 3.14135 D24 1.04696 0.00000 0.00000 -0.00007 -0.00007 1.04689 D25 1.04695 0.00000 0.00000 -0.00002 -0.00002 1.04693 D26 -1.04746 0.00000 0.00001 -0.00001 -0.00001 -1.04747 D27 3.14133 0.00000 0.00001 -0.00007 -0.00007 3.14126 D28 3.14004 0.00000 -0.00003 0.00197 0.00194 -3.14121 D29 -1.04874 0.00000 -0.00003 0.00196 0.00193 -1.04682 D30 1.04566 0.00001 -0.00003 0.00202 0.00198 1.04764 D31 -1.04873 0.00000 -0.00003 0.00197 0.00194 -1.04679 D32 1.04567 0.00000 -0.00003 0.00196 0.00193 1.04760 D33 3.14007 0.00001 -0.00003 0.00202 0.00199 -3.14113 D34 1.04564 0.00001 -0.00003 0.00198 0.00195 1.04759 D35 3.14004 0.00000 -0.00003 0.00197 0.00194 -3.14121 D36 -1.04875 0.00001 -0.00003 0.00203 0.00199 -1.04675 Item Value Threshold Converged? Maximum Force 0.001645 0.000015 NO RMS Force 0.000900 0.000010 NO Maximum Displacement 0.020524 0.000060 NO RMS Displacement 0.008060 0.000040 NO Predicted change in Energy=-1.630771D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.074942 1.495512 -0.000164 2 1 0 -4.427349 2.527450 0.000136 3 1 0 -4.427108 0.979786 -0.894100 4 1 0 -4.427306 0.979196 0.893351 5 6 0 -2.060275 0.071308 0.000162 6 1 0 -2.429524 -0.433063 -0.893345 7 1 0 -0.969877 0.083239 -0.000140 8 1 0 -2.429031 -0.432683 0.894090 9 6 0 -2.060714 2.208122 1.233619 10 1 0 -0.970319 2.202149 1.223666 11 1 0 -2.429704 3.234207 1.223072 12 1 0 -2.430030 1.686414 2.117098 13 6 0 -2.060445 2.207935 -1.233617 14 1 0 -0.970051 2.201838 -1.223494 15 1 0 -2.429681 1.686173 -2.117098 16 1 0 -2.429319 3.234062 -1.223237 17 7 0 -2.564068 1.495702 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090452 0.000000 3 H 1.090466 1.787435 0.000000 4 H 1.090464 1.787435 1.787451 0.000000 5 C 2.467234 3.411110 2.688297 2.687914 0.000000 6 H 2.687858 3.681610 2.446731 3.029504 1.090454 7 H 3.411150 4.234180 3.681768 3.681695 1.090464 8 H 2.688244 3.681687 3.030678 2.446734 1.090456 9 C 2.467215 2.687827 3.411132 2.688271 2.467264 10 H 3.411126 3.681562 4.234206 3.681777 2.688019 11 H 2.688154 2.446561 3.681637 3.030545 3.411146 12 H 2.687933 3.029547 3.681707 2.446800 2.688253 13 C 2.467215 2.688210 2.687883 3.411133 2.467263 14 H 3.411126 3.681875 3.681461 4.234206 2.687951 15 H 2.687870 3.030034 2.446308 3.681457 2.688315 16 H 2.688222 2.447052 3.030058 3.681890 3.411145 17 N 1.510874 2.129863 2.129907 2.129908 1.510863 6 7 8 9 10 6 H 0.000000 7 H 1.787443 0.000000 8 H 1.787436 1.787443 0.000000 9 C 3.411137 2.688348 2.687896 0.000000 10 H 3.681760 2.446933 3.029653 1.090456 0.000000 11 H 4.234158 3.681839 3.681618 1.090466 1.787442 12 H 3.681705 3.030662 2.446696 1.090462 1.787444 13 C 2.688285 2.687962 3.411137 2.467237 2.688243 14 H 3.030142 2.446438 3.681506 2.688307 2.447161 15 H 2.447189 3.030171 3.681956 3.411139 3.681938 16 H 3.681934 3.681525 4.234158 2.687855 3.029994 17 N 2.129861 2.129906 2.129860 1.510868 2.129897 11 12 13 14 15 11 H 0.000000 12 H 1.787441 0.000000 13 C 2.687919 3.411139 0.000000 14 H 3.030191 3.681950 1.090458 0.000000 15 H 3.681459 4.234196 1.090462 1.787444 0.000000 16 H 2.446309 3.681447 1.090464 1.787442 1.787442 17 N 2.129872 2.129892 1.510869 2.129896 2.129892 16 17 16 H 0.000000 17 N 2.129873 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6102346 4.6101776 4.6101226 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.9401727404 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.03D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000163 0.000252 0.000265 Rot= 1.000000 0.000014 0.000019 -0.000027 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473599. 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) = -214.181267962 A.U. after 10 cycles NFock= 10 Conv=0.67D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000681830 0.000000049 0.000000131 2 1 0.000017572 -0.000220659 -0.000001682 3 1 0.000019667 0.000110207 0.000194377 4 1 0.000019481 0.000112860 -0.000190986 5 6 -0.000227777 0.000643828 -0.000000117 6 1 0.000099029 0.000055327 0.000189933 7 1 -0.000217440 -0.000054711 0.000001679 8 1 0.000096402 0.000054648 -0.000193345 9 6 -0.000227248 -0.000322120 -0.000557665 10 1 -0.000213744 0.000028262 0.000047795 11 1 0.000098235 -0.000195561 0.000048716 12 1 0.000099442 0.000137629 -0.000144240 13 6 -0.000227416 -0.000322030 0.000557719 14 1 -0.000215457 0.000030391 -0.000047005 15 1 0.000100677 0.000136752 0.000144265 16 1 0.000095783 -0.000194776 -0.000049529 17 7 0.000000964 -0.000000096 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681830 RMS 0.000219598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000742372 RMS 0.000185802 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.60D-04 DEPred=-1.63D-04 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 8.4853D-01 1.2440D-01 Trust test= 9.82D-01 RLast= 4.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04733 Eigenvalues --- 0.04734 0.04734 0.05830 0.05830 0.05830 Eigenvalues --- 0.05830 0.05831 0.05831 0.05831 0.05831 Eigenvalues --- 0.14384 0.14384 0.15102 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.28519 0.28519 0.34510 0.37207 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.11230430D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99016 0.00984 Iteration 1 RMS(Cart)= 0.00092171 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06066 -0.00021 -0.00001 -0.00050 -0.00051 2.06015 R2 2.06068 -0.00022 -0.00001 -0.00050 -0.00052 2.06017 R3 2.06068 -0.00022 -0.00001 -0.00050 -0.00051 2.06017 R4 2.85514 -0.00074 -0.00004 -0.00244 -0.00247 2.85267 R5 2.06066 -0.00021 -0.00001 -0.00050 -0.00051 2.06015 R6 2.06068 -0.00022 -0.00001 -0.00051 -0.00052 2.06016 R7 2.06066 -0.00022 -0.00001 -0.00050 -0.00051 2.06015 R8 2.85512 -0.00074 -0.00004 -0.00245 -0.00249 2.85263 R9 2.06066 -0.00021 -0.00001 -0.00050 -0.00051 2.06016 R10 2.06068 -0.00022 -0.00001 -0.00050 -0.00052 2.06017 R11 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R12 2.85513 -0.00074 -0.00004 -0.00244 -0.00248 2.85265 R13 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R14 2.06068 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R15 2.06068 -0.00022 -0.00001 -0.00050 -0.00051 2.06017 R16 2.85513 -0.00074 -0.00004 -0.00244 -0.00248 2.85265 A1 1.92135 -0.00006 0.00008 -0.00071 -0.00063 1.92072 A2 1.92135 -0.00006 0.00008 -0.00071 -0.00063 1.92072 A3 1.89975 0.00006 -0.00008 0.00073 0.00065 1.90041 A4 1.92136 -0.00005 0.00008 -0.00071 -0.00063 1.92074 A5 1.89980 0.00006 -0.00008 0.00072 0.00064 1.90044 A6 1.89980 0.00006 -0.00008 0.00072 0.00064 1.90044 A7 1.92137 -0.00005 0.00008 -0.00070 -0.00062 1.92074 A8 1.92136 -0.00005 0.00008 -0.00071 -0.00063 1.92074 A9 1.89976 0.00006 -0.00008 0.00072 0.00064 1.90040 A10 1.92136 -0.00005 0.00008 -0.00070 -0.00062 1.92074 A11 1.89981 0.00005 -0.00008 0.00071 0.00063 1.90045 A12 1.89976 0.00006 -0.00008 0.00072 0.00064 1.90040 A13 1.92136 -0.00005 0.00008 -0.00071 -0.00063 1.92073 A14 1.92137 -0.00006 0.00008 -0.00071 -0.00063 1.92074 A15 1.89980 0.00006 -0.00008 0.00072 0.00064 1.90044 A16 1.92135 -0.00005 0.00008 -0.00070 -0.00062 1.92073 A17 1.89976 0.00006 -0.00008 0.00073 0.00065 1.90040 A18 1.89979 0.00006 -0.00008 0.00072 0.00064 1.90043 A19 1.92136 -0.00006 0.00008 -0.00071 -0.00063 1.92074 A20 1.92136 -0.00006 0.00008 -0.00071 -0.00063 1.92073 A21 1.89980 0.00006 -0.00008 0.00073 0.00064 1.90044 A22 1.92135 -0.00005 0.00008 -0.00070 -0.00062 1.92073 A23 1.89979 0.00006 -0.00008 0.00072 0.00064 1.90043 A24 1.89976 0.00006 -0.00008 0.00072 0.00064 1.90040 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91060 0.00000 0.00000 0.00001 0.00001 1.91061 A27 1.91060 0.00000 0.00000 0.00001 0.00001 1.91061 A28 1.91067 0.00000 0.00000 -0.00001 -0.00001 1.91066 A29 1.91067 0.00000 0.00000 -0.00001 -0.00001 1.91066 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14119 0.00000 0.00000 0.00049 0.00050 -3.14150 D2 1.04677 0.00000 0.00000 0.00050 0.00050 1.04728 D3 -1.04758 0.00000 0.00000 0.00049 0.00049 -1.04709 D4 -1.04762 0.00000 0.00000 0.00050 0.00050 -1.04712 D5 3.14115 0.00000 0.00000 0.00050 0.00051 -3.14153 D6 1.04680 0.00000 0.00000 0.00049 0.00050 1.04729 D7 1.04680 0.00000 0.00000 0.00050 0.00050 1.04730 D8 -1.04761 0.00000 0.00000 0.00050 0.00050 -1.04711 D9 3.14122 0.00000 0.00000 0.00049 0.00050 -3.14147 D10 1.04678 0.00000 0.00000 0.00050 0.00051 1.04728 D11 3.14115 0.00000 0.00000 0.00051 0.00051 -3.14152 D12 -1.04760 0.00000 0.00000 0.00050 0.00050 -1.04710 D13 3.14119 0.00000 0.00000 0.00050 0.00050 -3.14150 D14 -1.04762 0.00000 0.00000 0.00050 0.00051 -1.04712 D15 1.04681 0.00000 0.00000 0.00049 0.00050 1.04731 D16 -1.04760 0.00000 0.00000 0.00050 0.00050 -1.04709 D17 1.04678 0.00000 0.00000 0.00051 0.00051 1.04729 D18 3.14121 0.00000 0.00000 0.00050 0.00050 -3.14147 D19 3.14135 0.00000 0.00000 0.00025 0.00025 -3.14159 D20 1.04695 0.00000 0.00000 0.00025 0.00025 1.04721 D21 -1.04750 0.00000 0.00000 0.00026 0.00026 -1.04724 D22 -1.04745 0.00000 0.00000 0.00025 0.00025 -1.04720 D23 3.14135 0.00000 0.00000 0.00025 0.00025 -3.14159 D24 1.04689 0.00000 0.00000 0.00026 0.00026 1.04715 D25 1.04693 0.00000 0.00000 0.00026 0.00026 1.04718 D26 -1.04747 0.00000 0.00000 0.00026 0.00026 -1.04720 D27 3.14126 0.00000 0.00000 0.00027 0.00027 3.14154 D28 -3.14121 0.00000 -0.00002 -0.00072 -0.00074 3.14123 D29 -1.04682 0.00000 -0.00002 -0.00073 -0.00075 -1.04756 D30 1.04764 0.00000 -0.00002 -0.00074 -0.00076 1.04688 D31 -1.04679 0.00000 -0.00002 -0.00073 -0.00075 -1.04754 D32 1.04760 0.00000 -0.00002 -0.00073 -0.00075 1.04685 D33 -3.14113 0.00000 -0.00002 -0.00074 -0.00076 3.14130 D34 1.04759 0.00000 -0.00002 -0.00073 -0.00075 1.04684 D35 -3.14121 0.00000 -0.00002 -0.00073 -0.00075 3.14123 D36 -1.04675 0.00000 -0.00002 -0.00074 -0.00076 -1.04751 Item Value Threshold Converged? Maximum Force 0.000742 0.000015 NO RMS Force 0.000186 0.000010 NO Maximum Displacement 0.002465 0.000060 NO RMS Displacement 0.000922 0.000040 NO Predicted change in Energy=-4.774663D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.073638 1.495605 -0.000086 2 1 0 -4.426571 2.527078 -0.000242 3 1 0 -4.426455 0.979726 -0.893343 4 1 0 -4.426555 0.979962 0.893270 5 6 0 -2.060803 0.072522 0.000084 6 1 0 -2.429285 -0.432103 -0.893268 7 1 0 -0.970670 0.083695 0.000243 8 1 0 -2.429547 -0.432092 0.893334 9 6 0 -2.061039 2.207425 1.232547 10 1 0 -0.970906 2.201957 1.223006 11 1 0 -2.429756 3.233326 1.222805 12 1 0 -2.429700 1.686139 2.116213 13 6 0 -2.060899 2.207329 -1.232545 14 1 0 -0.970768 2.202181 -1.222698 15 1 0 -2.429162 1.685763 -2.116213 16 1 0 -2.429919 3.233125 -1.223106 17 7 0 -2.564072 1.495707 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090183 0.000000 3 H 1.090193 1.786597 0.000000 4 H 1.090193 1.786598 1.786614 0.000000 5 C 2.465090 3.409062 2.686548 2.686636 0.000000 6 H 2.686583 3.680136 2.445802 3.028982 1.090185 7 H 3.409091 4.232419 3.680193 3.680208 1.090190 8 H 2.686494 3.680119 3.028711 2.445800 1.090185 9 C 2.465081 2.686576 3.409083 2.686529 2.465112 10 H 3.409080 3.680171 4.232446 3.680150 2.686616 11 H 2.686537 2.445792 3.680163 3.028770 3.409084 12 H 2.686551 3.028870 3.680147 2.445752 2.686605 13 C 2.465081 2.686487 2.686619 3.409083 2.465111 14 H 3.409080 3.680017 3.680304 4.232446 2.686786 15 H 2.686718 3.028991 2.446033 3.680315 2.686437 16 H 2.686367 2.445510 3.028648 3.679993 3.409084 17 N 1.509566 2.128997 2.129030 2.129029 1.509548 6 7 8 9 10 6 H 0.000000 7 H 1.786609 0.000000 8 H 1.786602 1.786608 0.000000 9 C 3.409077 2.686579 2.686618 0.000000 10 H 3.680184 2.445850 3.028949 1.090188 0.000000 11 H 4.232391 3.680186 3.680196 1.090193 1.786607 12 H 3.680208 3.028849 2.445882 1.090191 1.786608 13 C 2.686525 2.686669 3.409077 2.465092 2.686604 14 H 3.029067 2.446133 3.680356 2.686437 2.445704 15 H 2.445598 3.028730 3.680038 3.409081 3.680128 16 H 3.680040 3.680340 4.232391 2.686702 3.029107 17 N 2.128978 2.129016 2.128979 1.509555 2.129016 11 12 13 14 15 11 H 0.000000 12 H 1.786608 0.000000 13 C 2.686535 3.409081 0.000000 14 H 3.028596 3.680097 1.090187 0.000000 15 H 3.680216 4.232426 1.090191 1.786607 0.000000 16 H 2.445911 3.680248 1.090194 1.786607 1.786608 17 N 2.128993 2.129009 1.509555 2.129017 2.129009 16 17 16 H 0.000000 17 N 2.128993 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6168305 4.6167910 4.6167612 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0768605454 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000075 -0.000124 -0.000149 Rot= 1.000000 -0.000008 -0.000011 0.000013 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=43473599. 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) = -214.181273174 A.U. after 7 cycles NFock= 7 Conv=0.45D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066534 -0.000000419 -0.000000294 2 1 0.000000238 -0.000020316 0.000000648 3 1 0.000000380 0.000010301 0.000016401 4 1 0.000000428 0.000009400 -0.000017773 5 6 -0.000021788 0.000062135 0.000000291 6 1 0.000009223 0.000003265 0.000018297 7 1 -0.000018602 -0.000006381 -0.000000640 8 1 0.000010117 0.000003503 -0.000016907 9 6 -0.000022981 -0.000030844 -0.000054055 10 1 -0.000019443 0.000003186 0.000005824 11 1 0.000009278 -0.000016289 0.000005498 12 1 0.000009193 0.000013466 -0.000011656 13 6 -0.000022556 -0.000031176 0.000054056 14 1 -0.000018677 0.000001412 -0.000006592 15 1 0.000007805 0.000014463 0.000011641 16 1 0.000011166 -0.000016374 -0.000004719 17 7 -0.000000316 0.000000667 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066534 RMS 0.000020957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067580 RMS 0.000016831 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.21D-06 DEPred=-4.77D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.90D-03 DXNew= 8.4853D-01 2.0695D-02 Trust test= 1.09D+00 RLast= 6.90D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.04733 Eigenvalues --- 0.04734 0.04734 0.05823 0.05824 0.05824 Eigenvalues --- 0.05824 0.05824 0.05824 0.05824 0.05824 Eigenvalues --- 0.14384 0.14384 0.14581 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 0.33092 0.36919 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.51281489D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10018 -0.09899 -0.00119 Iteration 1 RMS(Cart)= 0.00026367 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06015 -0.00002 -0.00005 0.00000 -0.00005 2.06010 R2 2.06017 -0.00002 -0.00005 0.00000 -0.00005 2.06012 R3 2.06017 -0.00002 -0.00005 0.00000 -0.00005 2.06012 R4 2.85267 -0.00007 -0.00024 -0.00001 -0.00026 2.85241 R5 2.06015 -0.00002 -0.00005 0.00000 -0.00005 2.06010 R6 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R7 2.06015 -0.00002 -0.00005 0.00000 -0.00005 2.06010 R8 2.85263 -0.00007 -0.00024 -0.00001 -0.00025 2.85238 R9 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R10 2.06017 -0.00002 -0.00005 0.00000 -0.00005 2.06012 R11 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R12 2.85265 -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 2.06017 -0.00002 -0.00005 0.00000 -0.00005 2.06012 R16 2.85265 -0.00007 -0.00024 -0.00001 -0.00025 2.85239 A1 1.92072 -0.00001 -0.00007 0.00000 -0.00007 1.92065 A2 1.92072 -0.00001 -0.00007 0.00000 -0.00007 1.92065 A3 1.90041 0.00001 0.00008 0.00000 0.00008 1.90048 A4 1.92074 -0.00001 -0.00007 0.00000 -0.00007 1.92066 A5 1.90044 0.00001 0.00007 0.00000 0.00007 1.90051 A6 1.90044 0.00001 0.00007 0.00000 0.00007 1.90051 A7 1.92074 -0.00001 -0.00007 0.00000 -0.00007 1.92067 A8 1.92074 -0.00001 -0.00007 0.00000 -0.00007 1.92066 A9 1.90040 0.00001 0.00007 0.00001 0.00008 1.90048 A10 1.92074 -0.00001 -0.00007 0.00000 -0.00008 1.92067 A11 1.90045 0.00001 0.00007 0.00000 0.00007 1.90052 A12 1.90040 0.00001 0.00007 0.00000 0.00008 1.90048 A13 1.92073 -0.00001 -0.00007 0.00000 -0.00007 1.92066 A14 1.92074 -0.00001 -0.00007 0.00000 -0.00007 1.92066 A15 1.90044 0.00001 0.00007 0.00000 0.00008 1.90052 A16 1.92073 -0.00001 -0.00007 0.00000 -0.00007 1.92065 A17 1.90040 0.00001 0.00007 0.00000 0.00007 1.90048 A18 1.90043 0.00001 0.00007 0.00000 0.00008 1.90050 A19 1.92074 -0.00001 -0.00007 0.00000 -0.00007 1.92066 A20 1.92073 -0.00001 -0.00007 0.00000 -0.00007 1.92066 A21 1.90044 0.00001 0.00007 0.00000 0.00007 1.90051 A22 1.92073 -0.00001 -0.00007 0.00000 -0.00007 1.92065 A23 1.90043 0.00001 0.00007 0.00000 0.00008 1.90050 A24 1.90040 0.00001 0.00007 0.00000 0.00008 1.90048 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A27 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A28 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A29 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -3.14150 0.00000 0.00005 -0.00027 -0.00022 3.14147 D2 1.04728 0.00000 0.00005 -0.00027 -0.00022 1.04706 D3 -1.04709 0.00000 0.00005 -0.00027 -0.00022 -1.04731 D4 -1.04712 0.00000 0.00005 -0.00027 -0.00022 -1.04733 D5 -3.14153 0.00000 0.00005 -0.00027 -0.00022 3.14144 D6 1.04729 0.00000 0.00005 -0.00027 -0.00022 1.04708 D7 1.04730 0.00000 0.00005 -0.00027 -0.00022 1.04708 D8 -1.04711 0.00000 0.00005 -0.00027 -0.00022 -1.04733 D9 -3.14147 0.00000 0.00005 -0.00027 -0.00022 3.14149 D10 1.04728 0.00000 0.00005 -0.00027 -0.00022 1.04706 D11 -3.14152 0.00000 0.00005 -0.00027 -0.00022 3.14144 D12 -1.04710 0.00000 0.00005 -0.00027 -0.00022 -1.04731 D13 -3.14150 0.00000 0.00005 -0.00027 -0.00022 3.14147 D14 -1.04712 0.00000 0.00005 -0.00027 -0.00022 -1.04734 D15 1.04731 0.00000 0.00005 -0.00027 -0.00022 1.04709 D16 -1.04709 0.00000 0.00005 -0.00027 -0.00022 -1.04731 D17 1.04729 0.00000 0.00005 -0.00027 -0.00022 1.04706 D18 -3.14147 0.00000 0.00005 -0.00027 -0.00022 3.14149 D19 -3.14159 0.00000 0.00002 -0.00008 -0.00006 3.14154 D20 1.04721 0.00000 0.00003 -0.00008 -0.00005 1.04715 D21 -1.04724 0.00000 0.00003 -0.00008 -0.00006 -1.04730 D22 -1.04720 0.00000 0.00003 -0.00008 -0.00006 -1.04725 D23 -3.14159 0.00000 0.00003 -0.00008 -0.00005 3.14154 D24 1.04715 0.00000 0.00003 -0.00008 -0.00006 1.04710 D25 1.04718 0.00000 0.00003 -0.00008 -0.00006 1.04713 D26 -1.04720 0.00000 0.00003 -0.00008 -0.00006 -1.04726 D27 3.14154 0.00000 0.00003 -0.00009 -0.00006 3.14148 D28 3.14123 0.00000 -0.00007 0.00070 0.00063 -3.14132 D29 -1.04756 0.00000 -0.00007 0.00070 0.00063 -1.04693 D30 1.04688 0.00000 -0.00007 0.00071 0.00063 1.04752 D31 -1.04754 0.00000 -0.00007 0.00070 0.00063 -1.04691 D32 1.04685 0.00000 -0.00007 0.00070 0.00063 1.04748 D33 3.14130 0.00000 -0.00007 0.00071 0.00063 -3.14126 D34 1.04684 0.00000 -0.00007 0.00071 0.00063 1.04747 D35 3.14123 0.00000 -0.00007 0.00070 0.00063 -3.14132 D36 -1.04751 0.00000 -0.00007 0.00071 0.00063 -1.04688 Item Value Threshold Converged? Maximum Force 0.000068 0.000015 NO RMS Force 0.000017 0.000010 NO Maximum Displacement 0.001043 0.000060 NO RMS Displacement 0.000264 0.000040 NO Predicted change in Energy=-5.021259D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.073501 1.495543 -0.000139 2 1 0 -4.426548 2.526950 -0.000109 3 1 0 -4.426330 0.979847 -0.893467 4 1 0 -4.426496 0.979738 0.893059 5 6 0 -2.060789 0.072669 0.000137 6 1 0 -2.429353 -0.432120 -0.893056 7 1 0 -0.970681 0.083808 0.000109 8 1 0 -2.429308 -0.431930 0.893457 9 6 0 -2.061159 2.207414 1.232438 10 1 0 -0.971052 2.201984 1.223038 11 1 0 -2.429826 3.233306 1.222698 12 1 0 -2.429831 1.686236 2.116131 13 6 0 -2.060931 2.207256 -1.232436 14 1 0 -0.970826 2.201629 -1.222947 15 1 0 -2.429626 1.686096 -2.116130 16 1 0 -2.429413 3.233215 -1.222782 17 7 0 -2.564072 1.495707 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090157 0.000000 3 H 1.090168 1.786509 0.000000 4 H 1.090167 1.786509 1.786526 0.000000 5 C 2.464870 3.408858 2.686501 2.686383 0.000000 6 H 2.686337 3.679977 2.445724 3.028552 1.090158 7 H 3.408884 4.232252 3.680064 3.680042 1.090165 8 H 2.686455 3.680000 3.028912 2.445724 1.090159 9 C 2.464859 2.686325 3.408875 2.686483 2.464894 10 H 3.408873 3.679965 4.232276 3.680064 2.686447 11 H 2.686413 2.445627 3.679981 3.028848 3.408881 12 H 2.686376 3.028556 3.680037 2.445755 2.686488 13 C 2.464859 2.686443 2.686363 3.408875 2.464894 14 H 3.408873 3.680106 3.679921 4.232276 2.686341 15 H 2.686272 3.028577 2.445511 3.679899 2.686592 16 H 2.686519 2.445871 3.028827 3.680120 3.408881 17 N 1.509429 2.128915 2.128944 2.128944 1.509415 6 7 8 9 10 6 H 0.000000 7 H 1.786519 0.000000 8 H 1.786512 1.786519 0.000000 9 C 3.408875 2.686537 2.686369 0.000000 10 H 3.680081 2.445860 3.028637 1.090161 0.000000 11 H 4.232228 3.680104 3.679994 1.090168 1.786518 12 H 3.680032 3.028935 2.445723 1.090165 1.786518 13 C 2.686488 2.686419 3.408875 2.464873 2.686488 14 H 3.028657 2.445616 3.679942 2.686592 2.445986 15 H 2.445966 3.028913 3.680170 3.408878 3.680167 16 H 3.680136 3.679964 4.232229 2.686258 3.028579 17 N 2.128900 2.128933 2.128900 1.509421 2.128935 11 12 13 14 15 11 H 0.000000 12 H 1.786519 0.000000 13 C 2.686362 3.408878 0.000000 14 H 3.028897 3.680186 1.090161 0.000000 15 H 3.679895 4.232261 1.090165 1.786518 0.000000 16 H 2.445480 3.679876 1.090167 1.786518 1.786519 17 N 2.128911 2.128927 1.509421 2.128934 2.128927 16 17 16 H 0.000000 17 N 2.128911 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6175021 4.6174612 4.6174223 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0906138613 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000049 0.000085 0.000101 Rot= 1.000000 0.000005 0.000007 -0.000009 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=43473599. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273219 A.U. after 7 cycles NFock= 7 Conv=0.86D-10 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001010 0.000000131 0.000000250 2 1 -0.000000254 0.000000724 -0.000000649 3 1 -0.000000188 -0.000000458 0.000000553 4 1 -0.000000240 0.000000533 0.000000733 5 6 0.000000227 -0.000000951 -0.000000246 6 1 0.000000156 -0.000000016 -0.000001109 7 1 -0.000000035 -0.000000062 0.000000642 8 1 -0.000000808 -0.000000280 -0.000000187 9 6 0.000000809 0.000000123 0.000000694 10 1 0.000000896 0.000000135 -0.000000168 11 1 -0.000000064 -0.000000210 0.000000174 12 1 0.000000211 -0.000000409 0.000000252 13 6 0.000000441 0.000000380 -0.000000667 14 1 0.000000247 0.000001491 0.000000742 15 1 0.000001207 -0.000001111 -0.000000235 16 1 -0.000001507 -0.000000087 -0.000000765 17 7 -0.000000089 0.000000068 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001507 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001691 RMS 0.000000552 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-08 DEPred=-5.02D-08 R= 9.05D-01 Trust test= 9.05D-01 RLast= 2.22D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00262 0.04733 Eigenvalues --- 0.04734 0.04734 0.05823 0.05823 0.05823 Eigenvalues --- 0.05823 0.05823 0.05823 0.05823 0.05823 Eigenvalues --- 0.14154 0.14384 0.14384 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.28519 Eigenvalues --- 0.28519 0.28520 0.32413 0.36806 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.84659032D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.59497 0.44541 -0.03991 -0.00048 Iteration 1 RMS(Cart)= 0.00011577 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R2 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R3 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R4 2.85241 0.00000 0.00001 0.00000 0.00000 2.85241 R5 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R8 2.85238 0.00000 0.00000 0.00000 0.00000 2.85238 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85239 0.00000 0.00000 0.00000 0.00000 2.85240 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 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R16 2.85239 0.00000 0.00000 0.00000 0.00000 2.85240 A1 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A2 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A3 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A4 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A5 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A6 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A7 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A8 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A9 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A10 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A11 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A12 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A13 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A14 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A15 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A16 1.92065 0.00000 0.00000 0.00000 0.00000 1.92066 A17 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A18 1.90050 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 0.00000 0.00000 0.00000 1.92066 A21 1.90051 0.00000 0.00000 0.00000 0.00000 1.90052 A22 1.92065 0.00000 0.00000 0.00000 0.00000 1.92066 A23 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A24 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A27 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A28 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A29 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14147 0.00000 0.00011 0.00001 0.00012 3.14159 D2 1.04706 0.00000 0.00011 0.00001 0.00012 1.04718 D3 -1.04731 0.00000 0.00011 0.00001 0.00012 -1.04719 D4 -1.04733 0.00000 0.00011 0.00001 0.00012 -1.04721 D5 3.14144 0.00000 0.00011 0.00001 0.00012 3.14156 D6 1.04708 0.00000 0.00011 0.00001 0.00012 1.04720 D7 1.04708 0.00000 0.00011 0.00001 0.00012 1.04720 D8 -1.04733 0.00000 0.00011 0.00001 0.00012 -1.04721 D9 3.14149 0.00000 0.00011 0.00001 0.00012 -3.14157 D10 1.04706 0.00000 0.00011 0.00001 0.00012 1.04718 D11 3.14144 0.00000 0.00011 0.00001 0.00012 3.14156 D12 -1.04731 0.00000 0.00011 0.00001 0.00012 -1.04719 D13 3.14147 0.00000 0.00011 0.00001 0.00012 3.14159 D14 -1.04734 0.00000 0.00011 0.00001 0.00012 -1.04722 D15 1.04709 0.00000 0.00011 0.00001 0.00012 1.04721 D16 -1.04731 0.00000 0.00011 0.00001 0.00012 -1.04719 D17 1.04706 0.00000 0.00011 0.00001 0.00012 1.04719 D18 3.14149 0.00000 0.00011 0.00001 0.00012 -3.14157 D19 3.14154 0.00000 0.00003 0.00001 0.00004 3.14158 D20 1.04715 0.00000 0.00003 0.00001 0.00004 1.04720 D21 -1.04730 0.00000 0.00003 0.00001 0.00005 -1.04725 D22 -1.04725 0.00000 0.00003 0.00001 0.00004 -1.04721 D23 3.14154 0.00000 0.00003 0.00001 0.00004 3.14159 D24 1.04710 0.00000 0.00003 0.00001 0.00005 1.04714 D25 1.04713 0.00000 0.00003 0.00001 0.00005 1.04717 D26 -1.04726 0.00000 0.00003 0.00001 0.00005 -1.04722 D27 3.14148 0.00000 0.00003 0.00001 0.00005 3.14152 D28 -3.14132 0.00000 -0.00029 0.00001 -0.00028 3.14159 D29 -1.04693 0.00000 -0.00029 0.00001 -0.00027 -1.04720 D30 1.04752 0.00000 -0.00029 0.00001 -0.00028 1.04724 D31 -1.04691 0.00000 -0.00028 0.00001 -0.00027 -1.04718 D32 1.04748 0.00000 -0.00028 0.00001 -0.00027 1.04721 D33 -3.14126 0.00000 -0.00029 0.00001 -0.00028 -3.14153 D34 1.04747 0.00000 -0.00029 0.00001 -0.00028 1.04720 D35 -3.14132 0.00000 -0.00029 0.00001 -0.00028 3.14159 D36 -1.04688 0.00000 -0.00029 0.00001 -0.00028 -1.04715 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000435 0.000060 NO RMS Displacement 0.000116 0.000040 NO Predicted change in Energy=-2.407143D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.073504 1.495572 -0.000114 2 1 0 -4.426530 2.526987 -0.000190 3 1 0 -4.426359 0.979786 -0.893380 4 1 0 -4.426494 0.979871 0.893147 5 6 0 -2.060815 0.072658 0.000113 6 1 0 -2.429305 -0.432076 -0.893143 7 1 0 -0.970707 0.083775 0.000190 8 1 0 -2.429432 -0.431980 0.893370 9 6 0 -2.061123 2.207391 1.232439 10 1 0 -0.971016 2.201978 1.222997 11 1 0 -2.429808 3.233277 1.222741 12 1 0 -2.429753 1.686182 2.116132 13 6 0 -2.060937 2.207262 -1.232437 14 1 0 -0.970831 2.201859 -1.222825 15 1 0 -2.429424 1.685954 -2.116132 16 1 0 -2.429631 3.233146 -1.222907 17 7 0 -2.564072 1.495707 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090158 0.000000 3 H 1.090168 1.786510 0.000000 4 H 1.090168 1.786510 1.786527 0.000000 5 C 2.464874 3.408861 2.686449 2.686444 0.000000 6 H 2.686395 3.679990 2.445727 3.028728 1.090159 7 H 3.408888 4.232256 3.680058 3.680057 1.090165 8 H 2.686400 3.679991 3.028741 2.445727 1.090159 9 C 2.464863 2.686385 3.408879 2.686429 2.464896 10 H 3.408877 3.679999 4.232281 3.680038 2.686469 11 H 2.686397 2.445670 3.680000 3.028733 3.408884 12 H 2.686401 3.028678 3.680026 2.445719 2.686469 13 C 2.464863 2.686389 2.686425 3.408879 2.464896 14 H 3.408877 3.680000 3.680037 4.232281 2.686474 15 H 2.686405 3.028692 2.445719 3.680027 2.686464 16 H 2.686392 2.445670 3.028719 3.679999 3.408884 17 N 1.509432 2.128916 2.128947 2.128947 1.509417 6 7 8 9 10 6 H 0.000000 7 H 1.786520 0.000000 8 H 1.786513 1.786520 0.000000 9 C 3.408877 2.686482 2.686429 0.000000 10 H 3.680068 2.445821 3.028757 1.090162 0.000000 11 H 4.232231 3.680077 3.680027 1.090168 1.786519 12 H 3.680048 3.028817 2.445763 1.090165 1.786519 13 C 2.686432 2.686478 3.408877 2.464876 2.686468 14 H 3.028771 2.445822 3.680069 2.686464 2.445822 15 H 2.445762 3.028803 3.680047 3.408881 3.680084 16 H 3.680027 3.680076 4.232231 2.686391 3.028748 17 N 2.128900 2.128935 2.128901 1.509423 2.128936 11 12 13 14 15 11 H 0.000000 12 H 1.786520 0.000000 13 C 2.686386 3.408881 0.000000 14 H 3.028734 3.680083 1.090162 0.000000 15 H 3.679983 4.232264 1.090165 1.786519 0.000000 16 H 2.445647 3.679984 1.090168 1.786519 1.786520 17 N 2.128913 2.128929 1.509423 2.128936 2.128929 16 17 16 H 0.000000 17 N 2.128913 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174893 4.6174492 4.6174135 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0903831776 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000023 -0.000039 -0.000047 Rot= 1.000000 -0.000002 -0.000003 0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=43473599. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273221 A.U. after 6 cycles NFock= 6 Conv=0.36D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000068 -0.000000049 -0.000000003 2 1 -0.000000039 0.000000014 -0.000000010 3 1 -0.000000032 -0.000000011 -0.000000005 4 1 -0.000000032 0.000000007 0.000000014 5 6 0.000000083 -0.000000138 0.000000001 6 1 -0.000000002 0.000000004 -0.000000026 7 1 0.000000024 0.000000016 0.000000012 8 1 -0.000000022 -0.000000003 0.000000015 9 6 0.000000043 0.000000022 0.000000052 10 1 0.000000026 0.000000020 0.000000014 11 1 -0.000000014 0.000000022 0.000000011 12 1 0.000000007 -0.000000013 0.000000021 13 6 0.000000042 0.000000013 -0.000000043 14 1 0.000000028 0.000000000 -0.000000024 15 1 -0.000000013 0.000000001 -0.000000022 16 1 0.000000007 0.000000028 0.000000000 17 7 -0.000000037 0.000000066 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000138 RMS 0.000000034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000034 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= -1.87D-09 DEPred=-2.41D-09 R= 7.77D-01 Trust test= 7.77D-01 RLast= 9.80D-04 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00387 0.04733 Eigenvalues --- 0.04734 0.04734 0.05823 0.05823 0.05823 Eigenvalues --- 0.05823 0.05823 0.05823 0.05823 0.05825 Eigenvalues --- 0.14384 0.14384 0.14444 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.28519 Eigenvalues --- 0.28519 0.28520 0.32430 0.36766 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37246 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.19235714D-13. DidBck=F Rises=F RFO-DIIS coefs: 1.16760 -0.09911 -0.07549 0.00693 0.00007 Iteration 1 RMS(Cart)= 0.00000283 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 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R2 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R3 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R4 2.85241 0.00000 0.00000 0.00000 0.00000 2.85241 R5 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R8 2.85238 0.00000 0.00000 0.00000 0.00000 2.85238 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 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 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R16 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 A1 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A2 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A3 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A4 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A5 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A6 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A7 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A8 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A9 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A10 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A11 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A12 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A13 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A14 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A15 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A16 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A17 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A18 1.90050 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 0.00000 0.00000 0.00000 1.92066 A21 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A22 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A23 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A24 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A27 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A28 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A29 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D3 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04718 D4 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D5 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04721 D8 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D10 1.04718 0.00000 0.00000 0.00000 0.00000 1.04719 D11 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 D12 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04721 D15 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D16 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D17 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D18 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D19 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 D22 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04720 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 1.04714 0.00000 0.00000 0.00000 0.00000 1.04715 D25 1.04717 0.00000 0.00000 0.00000 0.00000 1.04718 D26 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04721 D27 3.14152 0.00000 0.00000 0.00000 0.00000 3.14153 D28 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D30 1.04724 0.00000 0.00000 0.00000 0.00000 1.04725 D31 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D32 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D33 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D34 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D36 -1.04715 0.00000 0.00000 0.00000 0.00000 -1.04715 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000008 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-5.949320D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5094 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5094 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5094 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5094 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0451 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0451 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8896 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0459 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8914 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8914 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0461 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0459 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8893 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0461 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8917 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8893 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0457 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0458 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8915 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0454 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8893 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8907 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0458 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0457 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8915 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0454 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8907 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8893 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4708 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4698 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4698 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4728 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4728 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 179.9997 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 59.9989 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -59.9994 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -60.0009 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) 179.9982 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 59.9999 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 60.0004 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -60.0005 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -179.9987 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.9992 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 179.9982 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -59.9998 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9997 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.0012 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 60.0007 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.9997 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 59.9993 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) -179.9987 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 179.9995 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 59.9999 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0031 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0006 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 179.9998 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9968 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 59.9986 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.0011 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.996 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -180.0001 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -60.0004 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 60.0025 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -59.9991 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 60.0005 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -179.9966 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 60.0 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 179.9997 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -59.9974 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.073504 1.495572 -0.000114 2 1 0 -4.426530 2.526987 -0.000190 3 1 0 -4.426359 0.979786 -0.893380 4 1 0 -4.426494 0.979871 0.893147 5 6 0 -2.060815 0.072658 0.000113 6 1 0 -2.429305 -0.432076 -0.893143 7 1 0 -0.970707 0.083775 0.000190 8 1 0 -2.429432 -0.431980 0.893370 9 6 0 -2.061123 2.207391 1.232439 10 1 0 -0.971016 2.201978 1.222997 11 1 0 -2.429808 3.233277 1.222741 12 1 0 -2.429753 1.686182 2.116132 13 6 0 -2.060937 2.207262 -1.232437 14 1 0 -0.970831 2.201859 -1.222825 15 1 0 -2.429424 1.685954 -2.116132 16 1 0 -2.429631 3.233146 -1.222907 17 7 0 -2.564072 1.495707 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090158 0.000000 3 H 1.090168 1.786510 0.000000 4 H 1.090168 1.786510 1.786527 0.000000 5 C 2.464874 3.408861 2.686449 2.686444 0.000000 6 H 2.686395 3.679990 2.445727 3.028728 1.090159 7 H 3.408888 4.232256 3.680058 3.680057 1.090165 8 H 2.686400 3.679991 3.028741 2.445727 1.090159 9 C 2.464863 2.686385 3.408879 2.686429 2.464896 10 H 3.408877 3.679999 4.232281 3.680038 2.686469 11 H 2.686397 2.445670 3.680000 3.028733 3.408884 12 H 2.686401 3.028678 3.680026 2.445719 2.686469 13 C 2.464863 2.686389 2.686425 3.408879 2.464896 14 H 3.408877 3.680000 3.680037 4.232281 2.686474 15 H 2.686405 3.028692 2.445719 3.680027 2.686464 16 H 2.686392 2.445670 3.028719 3.679999 3.408884 17 N 1.509432 2.128916 2.128947 2.128947 1.509417 6 7 8 9 10 6 H 0.000000 7 H 1.786520 0.000000 8 H 1.786513 1.786520 0.000000 9 C 3.408877 2.686482 2.686429 0.000000 10 H 3.680068 2.445821 3.028757 1.090162 0.000000 11 H 4.232231 3.680077 3.680027 1.090168 1.786519 12 H 3.680048 3.028817 2.445763 1.090165 1.786519 13 C 2.686432 2.686478 3.408877 2.464876 2.686468 14 H 3.028771 2.445822 3.680069 2.686464 2.445822 15 H 2.445762 3.028803 3.680047 3.408881 3.680084 16 H 3.680027 3.680076 4.232231 2.686391 3.028748 17 N 2.128900 2.128935 2.128901 1.509423 2.128936 11 12 13 14 15 11 H 0.000000 12 H 1.786520 0.000000 13 C 2.686386 3.408881 0.000000 14 H 3.028734 3.680083 1.090162 0.000000 15 H 3.679983 4.232264 1.090165 1.786519 0.000000 16 H 2.445647 3.679984 1.090168 1.786519 1.786520 17 N 2.128913 2.128929 1.509423 2.128936 2.128929 16 17 16 H 0.000000 17 N 2.128913 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174893 4.6174492 4.6174135 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19645 -0.92556 -0.92556 -0.92555 -0.80746 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06862 -0.06663 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37132 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54824 0.54825 0.54825 0.62479 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67851 0.67852 0.67852 0.67968 Alpha virt. eigenvalues -- 0.73003 0.73119 0.73119 0.73119 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27494 1.27495 1.27497 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58820 1.61879 1.61880 Alpha virt. eigenvalues -- 1.61881 1.63902 1.63902 1.69275 1.69276 Alpha virt. eigenvalues -- 1.69278 1.82226 1.82226 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86857 1.86858 1.86859 1.90598 1.91320 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92364 1.92365 2.10497 Alpha virt. eigenvalues -- 2.10498 2.10499 2.21820 2.21821 2.21821 Alpha virt. eigenvalues -- 2.40721 2.40721 2.44140 2.44141 2.44142 Alpha virt. eigenvalues -- 2.47240 2.47842 2.47842 2.47842 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66409 2.71267 2.71267 2.75276 Alpha virt. eigenvalues -- 2.75277 2.75277 2.95984 3.03761 3.03761 Alpha virt. eigenvalues -- 3.03761 3.20524 3.20525 3.20525 3.23326 Alpha virt. eigenvalues -- 3.23327 3.23328 3.32453 3.32453 3.96324 Alpha virt. eigenvalues -- 4.31130 4.33175 4.33175 4.33176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928719 0.390123 0.390121 0.390121 -0.045925 -0.002990 2 H 0.390123 0.499897 -0.023036 -0.023036 0.003862 0.000010 3 H 0.390121 -0.023036 0.499894 -0.023036 -0.002990 0.003156 4 H 0.390121 -0.023036 -0.023036 0.499894 -0.002990 -0.000389 5 C -0.045925 0.003862 -0.002990 -0.002990 4.928681 0.390123 6 H -0.002990 0.000010 0.003156 -0.000389 0.390123 0.499901 7 H 0.003862 -0.000192 0.000010 0.000010 0.390122 -0.023037 8 H -0.002990 0.000010 -0.000389 0.003156 0.390123 -0.023037 9 C -0.045927 -0.002990 0.003862 -0.002990 -0.045923 0.003862 10 H 0.003862 0.000010 -0.000192 0.000010 -0.002989 0.000010 11 H -0.002990 0.003156 0.000010 -0.000389 0.003862 -0.000192 12 H -0.002990 -0.000389 0.000010 0.003156 -0.002990 0.000010 13 C -0.045927 -0.002990 -0.002990 0.003862 -0.045923 -0.002990 14 H 0.003862 0.000010 0.000010 -0.000192 -0.002989 -0.000389 15 H -0.002990 -0.000389 0.003156 0.000010 -0.002990 0.003156 16 H -0.002990 0.003156 -0.000389 0.000010 0.003862 0.000010 17 N 0.240689 -0.028839 -0.028838 -0.028838 0.240683 -0.028839 7 8 9 10 11 12 1 C 0.003862 -0.002990 -0.045927 0.003862 -0.002990 -0.002990 2 H -0.000192 0.000010 -0.002990 0.000010 0.003156 -0.000389 3 H 0.000010 -0.000389 0.003862 -0.000192 0.000010 0.000010 4 H 0.000010 0.003156 -0.002990 0.000010 -0.000389 0.003156 5 C 0.390122 0.390123 -0.045923 -0.002989 0.003862 -0.002990 6 H -0.023037 -0.023037 0.003862 0.000010 -0.000192 0.000010 7 H 0.499896 -0.023037 -0.002990 0.003155 0.000010 -0.000389 8 H -0.023037 0.499901 -0.002990 -0.000389 0.000010 0.003156 9 C -0.002990 -0.002990 4.928704 0.390122 0.390122 0.390122 10 H 0.003155 -0.000389 0.390122 0.499893 -0.023036 -0.023036 11 H 0.000010 0.000010 0.390122 -0.023036 0.499901 -0.023037 12 H -0.000389 0.003156 0.390122 -0.023036 -0.023037 0.499896 13 C -0.002990 0.003862 -0.045925 -0.002989 -0.002990 0.003862 14 H 0.003155 0.000010 -0.002989 0.003155 -0.000389 0.000010 15 H -0.000389 0.000010 0.003862 0.000010 0.000010 -0.000192 16 H 0.000010 -0.000192 -0.002990 -0.000389 0.003156 0.000010 17 N -0.028838 -0.028839 0.240685 -0.028838 -0.028840 -0.028838 13 14 15 16 17 1 C -0.045927 0.003862 -0.002990 -0.002990 0.240689 2 H -0.002990 0.000010 -0.000389 0.003156 -0.028839 3 H -0.002990 0.000010 0.003156 -0.000389 -0.028838 4 H 0.003862 -0.000192 0.000010 0.000010 -0.028838 5 C -0.045923 -0.002989 -0.002990 0.003862 0.240683 6 H -0.002990 -0.000389 0.003156 0.000010 -0.028839 7 H -0.002990 0.003155 -0.000389 0.000010 -0.028838 8 H 0.003862 0.000010 0.000010 -0.000192 -0.028839 9 C -0.045925 -0.002989 0.003862 -0.002990 0.240685 10 H -0.002989 0.003155 0.000010 -0.000389 -0.028838 11 H -0.002990 -0.000389 0.000010 0.003156 -0.028840 12 H 0.003862 0.000010 -0.000192 0.000010 -0.028838 13 C 4.928704 0.390122 0.390122 0.390122 0.240685 14 H 0.390122 0.499893 -0.023036 -0.023036 -0.028838 15 H 0.390122 -0.023036 0.499896 -0.023037 -0.028838 16 H 0.390122 -0.023036 -0.023037 0.499901 -0.028840 17 N 0.240685 -0.028838 -0.028838 -0.028840 6.780348 Mulliken charges: 1 1 C -0.195638 2 H 0.181627 3 H 0.181631 4 H 0.181631 5 C -0.195610 6 H 0.181623 7 H 0.181628 8 H 0.181623 9 C -0.195627 10 H 0.181630 11 H 0.181625 12 H 0.181628 13 C -0.195627 14 H 0.181630 15 H 0.181628 16 H 0.181625 17 N -0.397027 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349250 5 C 0.349265 9 C 0.349256 13 C 0.349256 17 N -0.397027 Electronic spatial extent (au): = 1768.7495 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.3159 Y= 7.1843 Z= 0.0000 Tot= 14.2582 Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7415 YY= -15.0921 ZZ= -25.8377 XY= -18.4212 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.4709 YY= -3.3627 ZZ= -14.1083 XY= -18.4212 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 116.6404 YYY= -100.6705 ZZZ= 0.0000 XYY= 39.2669 XXY= 8.5874 XXZ= -0.0002 XZZ= 66.8193 YZZ= -37.8409 YYZ= 0.0002 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -968.2637 YYYY= -499.1220 ZZZZ= -171.5192 XXXY= 174.4662 XXXZ= 0.0023 YYYX= 256.1707 YYYZ= 0.0004 ZZZX= -0.0014 ZZZY= 0.0010 XXYY= -220.3114 XXZZ= -233.1533 YYZZ= -112.5687 XXYZ= -0.0006 YYXZ= -0.0002 ZZXY= 102.3907 N-N= 2.130903831776D+02 E-N=-9.116414358062D+02 KE= 2.120121128897D+02 1\1\GINC-CX1-15-34-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\26 -Jan-2014\0\\# opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int =ultrafine scf=conver=9\\N(CH3)4+ Optimisation\\1,1\C,-4.073504136,1.4 955719056,-0.000114251\H,-4.4265299236,2.5269865699,-0.0001900719\H,-4 .4263587955,0.9797857777,-0.893379909\H,-4.4264941116,0.9798707559,0.8 931470078\C,-2.0608153182,0.0726576198,0.0001125277\H,-2.4293047402,-0 .4320761202,-0.8931434742\H,-0.9707073239,0.0837751506,0.000189797\H,- 2.4294323543,-0.4319804294,0.8933699507\C,-2.0611233644,2.2073905765,1 .2324391302\H,-0.9710159525,2.201978302,1.2229970013\H,-2.4298082412,3 .2332769166,1.2227405778\H,-2.429752997,1.6861815216,2.1161323597\C,-2 .0609367337,2.2072615873,-1.232437316\H,-0.9708307677,2.2018591721,-1. 2228245748\H,-2.4294244127,1.6859542673,-2.1161317951\H,-2.4296312644, 3.2331460271,-1.2229069121\N,-2.5640722833,1.4957074595,0.000000072\\V ersion=ES64L-G09RevD.01\HF=-214.1812732\RMSD=3.620e-10\RMSF=3.426e-08\ Dipole=-0.0000106,0.0000085,0.\Quadrupole=12.9892144,-2.5000641,-10.48 91503,-13.6957037,-0.0000002,0.\PG=C01 [X(C4H12N1)]\\@ THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 0 hours 12 minutes 22.3 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 26 14:26:38 2014.