Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103617/Gau-23945.inp" -scrdir="/home/scan-user-1/run/103617/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 23946. 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 13-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8443623.cx1b/rwf ---------------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=c onver=9 ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- [N(CH3)4]+ ---------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.55728 0.32508 0. C -0.06727 1.01804 1.20025 H 1.00273 1.01633 1.20123 H -0.42232 2.02741 1.19927 H -0.42554 0.51477 2.0739 C -0.06729 -1.06086 0. H -0.42362 -1.56513 0.87386 H -0.42431 -1.56538 -0.87344 H 1.00271 -1.06087 -0.00042 C -2.02728 0.3251 0. H -2.38393 1.33391 0.00029 H -2.38395 -0.17905 -0.8738 H -2.38395 -0.17956 0.87351 C -0.06727 1.01804 -1.20025 H 1.00273 1.01822 -1.20013 H -0.42375 0.5135 -2.0739 H -0.42411 2.02678 -1.20037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,6) 1.47 estimate D2E/DX2 ! ! R3 R(1,10) 1.47 estimate D2E/DX2 ! ! R4 R(1,14) 1.47 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,5) 1.07 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,9) 1.07 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4713 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A25 A(1,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(1,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(1,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4713 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 59.8889 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 179.8889 estimate D2E/DX2 ! ! D3 D(6,1,2,5) -60.1111 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 179.8889 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -60.1111 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 59.8889 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -60.1111 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 59.8889 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 179.8889 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 59.976 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 179.9761 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0239 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -60.0239 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 59.9761 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 179.9761 estimate D2E/DX2 ! ! D16 D(14,1,6,7) 179.9761 estimate D2E/DX2 ! ! D17 D(14,1,6,8) -60.0239 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 59.9761 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 59.9834 estimate D2E/DX2 ! ! D20 D(2,1,10,12) 179.9834 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -60.0166 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 179.9834 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -60.0166 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 59.9834 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0166 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 59.9834 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 179.9834 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 59.9869 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 179.9869 estimate D2E/DX2 ! ! D30 D(2,1,14,17) -60.0131 estimate D2E/DX2 ! ! D31 D(6,1,14,15) -60.0131 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 59.9869 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 179.9869 estimate D2E/DX2 ! ! D34 D(10,1,14,15) 179.9869 estimate D2E/DX2 ! ! D35 D(10,1,14,16) -60.0131 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 59.9869 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 7 0 -0.557276 0.325077 0.000000 2 6 0 -0.067267 1.018036 1.200250 3 1 0 1.002731 1.016329 1.201229 4 1 0 -0.422324 2.027409 1.199273 5 1 0 -0.425536 0.514768 2.073900 6 6 0 -0.067292 -1.060858 0.000000 7 1 0 -0.423621 -1.565134 0.873862 8 1 0 -0.424309 -1.565378 -0.873441 9 1 0 1.002708 -1.060871 -0.000422 10 6 0 -2.027276 0.325096 0.000000 11 1 0 -2.383929 1.333906 0.000292 12 1 0 -2.383948 -0.179050 -0.873797 13 1 0 -2.383949 -0.179556 0.873505 14 6 0 -0.067267 1.018036 -1.200250 15 1 0 1.002733 1.018222 -1.200134 16 1 0 -0.423752 0.513504 -2.073901 17 1 0 -0.424110 2.026779 -1.200366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470000 0.000000 3 H 2.086720 1.070000 0.000000 4 H 2.086720 1.070000 1.747303 0.000000 5 H 2.086720 1.070000 1.747303 1.747303 0.000000 6 C 1.470000 2.400500 2.627281 3.331920 2.629068 7 H 2.086720 2.627981 2.967423 3.607251 2.401268 8 H 2.086720 3.331921 3.606370 4.147802 3.607468 9 H 2.086720 2.628367 2.399734 3.606585 2.970745 10 C 1.470000 2.400500 3.331920 2.629068 2.627281 11 H 2.086720 2.628041 3.607294 2.401333 2.967514 12 H 2.086720 3.331921 4.147802 3.607499 3.606339 13 H 2.086720 2.628308 3.606542 2.970655 2.399670 14 C 1.470000 2.400500 2.629068 2.627282 3.331921 15 H 2.086720 2.628069 2.401364 2.967558 3.607315 16 H 2.086720 3.331922 3.607515 3.606325 4.147802 17 H 2.086720 2.628281 2.970613 2.399640 3.606522 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.400500 2.628367 2.627982 3.331922 0.000000 11 H 3.331921 3.606989 3.606850 4.147803 1.070000 12 H 2.628308 2.969584 2.400435 3.606914 1.070000 13 H 2.628041 2.400565 2.968587 3.606924 1.070000 14 C 2.400500 3.331921 2.628366 2.627982 2.400500 15 H 2.628279 3.606893 2.969540 2.400404 3.331921 16 H 2.628068 3.606944 2.400594 2.968629 2.628279 17 H 3.331921 4.147802 3.607003 3.606835 2.628069 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 C 2.628308 2.628040 3.331921 0.000000 15 H 3.606960 3.606877 4.147803 1.070000 0.000000 16 H 2.969450 2.400468 3.606925 1.070000 1.747303 17 H 2.400531 2.968720 3.606914 1.070000 1.747303 16 17 16 H 0.000000 17 H 1.747303 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.833097 -0.160393 1.200468 3 1 0 1.273078 -1.135747 1.201562 4 1 0 1.606009 0.579544 1.199693 5 1 0 0.226606 -0.041724 2.073960 6 6 0 -1.060240 -1.018229 -0.000278 7 1 0 -1.666849 -0.901743 0.873426 8 1 0 -1.666897 -0.901217 -0.873877 9 1 0 -0.618715 -1.992885 -0.000584 10 6 0 -0.606581 1.339014 -0.000159 11 1 0 0.165159 2.080174 0.000336 12 1 0 -1.212755 1.455867 -0.874115 13 1 0 -1.213673 1.455658 0.873187 14 6 0 0.833725 -0.160393 -1.200032 15 1 0 1.275433 -1.134967 -1.199801 16 1 0 0.227277 -0.043871 -2.073842 17 1 0 1.605327 0.580911 -1.199946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8474549 4.8474545 4.8474529 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 218.1374627074 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.47D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. 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) = -214.174447142 A.U. after 13 cycles NFock= 13 Conv=0.11D-09 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.65022 -10.40823 -10.40823 -10.40823 -10.40821 Alpha occ. eigenvalues -- -1.22489 -0.94123 -0.94123 -0.94123 -0.81563 Alpha occ. eigenvalues -- -0.71396 -0.71396 -0.71396 -0.63075 -0.63075 Alpha occ. eigenvalues -- -0.58698 -0.58698 -0.58698 -0.58397 -0.58397 Alpha occ. eigenvalues -- -0.58397 Alpha virt. eigenvalues -- -0.12784 -0.06100 -0.06100 -0.06100 -0.05372 Alpha virt. eigenvalues -- -0.01826 -0.01825 -0.01825 -0.00772 -0.00772 Alpha virt. eigenvalues -- 0.00508 0.00508 0.00508 0.04653 0.04653 Alpha virt. eigenvalues -- 0.04654 0.29301 0.29301 0.29551 0.29551 Alpha virt. eigenvalues -- 0.29551 0.39334 0.44904 0.44904 0.44904 Alpha virt. eigenvalues -- 0.55884 0.55884 0.55884 0.62451 0.62451 Alpha virt. eigenvalues -- 0.62451 0.68383 0.68383 0.68383 0.71206 Alpha virt. eigenvalues -- 0.73305 0.73305 0.73305 0.73881 0.74025 Alpha virt. eigenvalues -- 0.74025 0.79368 0.79368 0.79368 1.03241 Alpha virt. eigenvalues -- 1.03241 1.30449 1.30450 1.30450 1.31207 Alpha virt. eigenvalues -- 1.31207 1.31207 1.61248 1.64395 1.64395 Alpha virt. eigenvalues -- 1.64948 1.64948 1.64948 1.72187 1.72187 Alpha virt. eigenvalues -- 1.72187 1.83190 1.83190 1.83190 1.84446 Alpha virt. eigenvalues -- 1.91143 1.91143 1.91143 1.92142 1.94382 Alpha virt. eigenvalues -- 1.94382 1.94382 1.96089 1.96089 2.10462 Alpha virt. eigenvalues -- 2.10462 2.10462 2.23796 2.23796 2.23796 Alpha virt. eigenvalues -- 2.44542 2.44542 2.45869 2.45869 2.45869 Alpha virt. eigenvalues -- 2.51566 2.51566 2.51566 2.52000 2.70554 Alpha virt. eigenvalues -- 2.70554 2.70554 2.77412 2.77412 2.82424 Alpha virt. eigenvalues -- 2.82424 2.82424 3.02067 3.08737 3.08737 Alpha virt. eigenvalues -- 3.08737 3.24131 3.24131 3.24131 3.27591 Alpha virt. eigenvalues -- 3.27591 3.27591 3.38648 3.38648 4.02694 Alpha virt. eigenvalues -- 4.34127 4.34674 4.34674 4.34674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.722929 0.253286 -0.029899 -0.029896 -0.029898 0.253276 2 C 0.253286 4.926756 0.394205 0.394205 0.394205 -0.051611 3 H -0.029899 0.394205 0.498115 -0.023458 -0.023459 -0.003626 4 H -0.029896 0.394205 -0.023458 0.498112 -0.023457 0.004622 5 H -0.029898 0.394205 -0.023459 -0.023457 0.498114 -0.003627 6 C 0.253276 -0.051611 -0.003626 0.004622 -0.003627 4.926725 7 H -0.029901 -0.003615 -0.000499 0.000028 0.003414 0.394207 8 H -0.029899 0.004622 0.000029 -0.000246 0.000026 0.394207 9 H -0.029893 -0.003637 0.003424 0.000027 -0.000493 0.394206 10 C 0.253284 -0.051614 0.004622 -0.003626 -0.003626 -0.051613 11 H -0.029901 -0.003615 0.000028 0.003414 -0.000499 0.004622 12 H -0.029897 0.004622 -0.000246 0.000026 0.000029 -0.003630 13 H -0.029895 -0.003637 0.000027 -0.000493 0.003424 -0.003623 14 C 0.253287 -0.051614 -0.003626 -0.003627 0.004622 -0.051611 15 H -0.029901 -0.003615 0.003413 -0.000499 0.000028 -0.003629 16 H -0.029899 0.004622 0.000026 0.000029 -0.000246 -0.003622 17 H -0.029893 -0.003638 -0.000493 0.003424 0.000027 0.004622 7 8 9 10 11 12 1 N -0.029901 -0.029899 -0.029893 0.253284 -0.029901 -0.029897 2 C -0.003615 0.004622 -0.003637 -0.051614 -0.003615 0.004622 3 H -0.000499 0.000029 0.003424 0.004622 0.000028 -0.000246 4 H 0.000028 -0.000246 0.000027 -0.003626 0.003414 0.000026 5 H 0.003414 0.000026 -0.000493 -0.003626 -0.000499 0.000029 6 C 0.394207 0.394207 0.394206 -0.051613 0.004622 -0.003630 7 H 0.498124 -0.023461 -0.023459 -0.003628 0.000027 -0.000495 8 H -0.023461 0.498123 -0.023458 -0.003623 0.000028 0.003419 9 H -0.023459 -0.023458 0.498120 0.004622 -0.000246 0.000027 10 C -0.003628 -0.003623 0.004622 4.926749 0.394206 0.394206 11 H 0.000027 0.000028 -0.000246 0.394206 0.498118 -0.023460 12 H -0.000495 0.003419 0.000027 0.394206 -0.023460 0.498115 13 H 0.003418 -0.000497 0.000028 0.394206 -0.023459 -0.023457 14 C 0.004622 -0.003629 -0.003625 -0.051614 -0.003628 -0.003623 15 H 0.000027 -0.000495 0.003419 0.004622 0.000027 0.000028 16 H 0.000027 0.003418 -0.000497 -0.003630 -0.000495 0.003419 17 H -0.000246 0.000027 0.000028 -0.003624 0.003419 -0.000497 13 14 15 16 17 1 N -0.029895 0.253287 -0.029901 -0.029899 -0.029893 2 C -0.003637 -0.051614 -0.003615 0.004622 -0.003638 3 H 0.000027 -0.003626 0.003413 0.000026 -0.000493 4 H -0.000493 -0.003627 -0.000499 0.000029 0.003424 5 H 0.003424 0.004622 0.000028 -0.000246 0.000027 6 C -0.003623 -0.051611 -0.003629 -0.003622 0.004622 7 H 0.003418 0.004622 0.000027 0.000027 -0.000246 8 H -0.000497 -0.003629 -0.000495 0.003418 0.000027 9 H 0.000028 -0.003625 0.003419 -0.000497 0.000028 10 C 0.394206 -0.051614 0.004622 -0.003630 -0.003624 11 H -0.023459 -0.003628 0.000027 -0.000495 0.003419 12 H -0.023457 -0.003623 0.000028 0.003419 -0.000497 13 H 0.498114 0.004622 -0.000246 0.000027 0.000028 14 C 0.004622 4.926756 0.394205 0.394205 0.394205 15 H -0.000246 0.394205 0.498116 -0.023460 -0.023458 16 H 0.000027 0.394205 -0.023460 0.498114 -0.023456 17 H 0.000028 0.394205 -0.023458 -0.023456 0.498111 Mulliken charges: 1 1 N -0.377289 2 C -0.199928 3 H 0.181416 4 H 0.181414 5 H 0.181416 6 C -0.199894 7 H 0.181410 8 H 0.181408 9 H 0.181407 10 C -0.199918 11 H 0.181414 12 H 0.181413 13 H 0.181412 14 C -0.199928 15 H 0.181417 16 H 0.181416 17 H 0.181413 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.377289 2 C 0.344319 6 C 0.344331 10 C 0.344322 14 C 0.344319 Electronic spatial extent (au): = 429.7057 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.9621 YY= -25.9621 ZZ= -25.9620 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1089 YYY= 0.5705 ZZZ= 0.0011 XYY= -0.9218 XXY= -0.3733 XXZ= -0.0013 XZZ= 1.0310 YZZ= -0.1971 YYZ= 0.0002 XYZ= -0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.8031 YYYY= -163.5860 ZZZZ= -164.1872 XXXY= 3.1164 XXXZ= -0.0035 YYYX= -1.4696 YYYZ= -0.0052 ZZZX= 0.0028 ZZZY= 0.0039 XXYY= -52.6973 XXZZ= -52.0960 YYZZ= -60.3132 XXYZ= 0.0013 YYXZ= 0.0008 ZZXY= -1.6470 N-N= 2.181374627074D+02 E-N=-9.219252760055D+02 KE= 2.126139576490D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000004775 -0.000032806 -0.000000049 2 6 0.003381613 0.004791783 0.008287600 3 1 0.014696634 -0.000073859 -0.000096296 4 1 -0.004942230 0.013839957 -0.000109114 5 1 -0.004969272 -0.006998968 0.011928552 6 6 0.003385219 -0.009572279 0.000002453 7 1 -0.004954240 -0.006816677 0.012037718 8 1 -0.004963397 -0.006819722 -0.012030814 9 1 0.014691482 0.000122838 -0.000005579 10 6 -0.010153216 0.000002434 -0.000002091 11 1 -0.004781531 0.013900180 0.000004687 12 1 -0.004783985 -0.006944304 -0.012036883 13 1 -0.004783768 -0.006952470 0.012031036 14 6 0.003384938 0.004788717 -0.008288003 15 1 0.014697629 -0.000056296 0.000106818 16 1 -0.004951935 -0.007011309 -0.011928736 17 1 -0.004958716 0.013832781 0.000098700 ------------------------------------------------------------------- Cartesian Forces: Max 0.014697629 RMS 0.007674696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024509874 RMS 0.007803340 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 --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06065 0.06065 0.06065 Eigenvalues --- 0.06065 0.06065 0.06065 0.06065 0.06065 Eigenvalues --- 0.14614 0.14614 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 0.35740 Eigenvalues --- 0.35740 0.35740 0.35740 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=-1.32038580D-02 EMin= 7.65814404D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03585139 RMS(Int)= 0.00000763 Iteration 2 RMS(Cart)= 0.00001092 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.02451 0.00000 0.06613 0.06613 2.84403 R2 2.77790 0.02449 0.00000 0.06607 0.06607 2.84397 R3 2.77790 0.02450 0.00000 0.06611 0.06611 2.84401 R4 2.77790 0.02451 0.00000 0.06613 0.06613 2.84403 R5 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R6 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R7 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R8 2.02201 0.01469 0.00000 0.03812 0.03812 2.06012 R9 2.02201 0.01469 0.00000 0.03811 0.03811 2.06012 R10 2.02201 0.01469 0.00000 0.03811 0.03811 2.06012 R11 2.02201 0.01470 0.00000 0.03813 0.03813 2.06014 R12 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R13 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R14 2.02201 0.01470 0.00000 0.03813 0.03813 2.06013 R15 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R16 2.02201 0.01469 0.00000 0.03812 0.03812 2.06012 A1 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A2 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91062 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A6 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91062 A7 1.91063 -0.00012 0.00000 -0.00070 -0.00070 1.90993 A8 1.91063 -0.00012 0.00000 -0.00067 -0.00067 1.90996 A9 1.91063 -0.00012 0.00000 -0.00072 -0.00072 1.90991 A10 1.91063 0.00012 0.00000 0.00070 0.00070 1.91134 A11 1.91063 0.00012 0.00000 0.00070 0.00070 1.91134 A12 1.91063 0.00012 0.00000 0.00069 0.00069 1.91133 A13 1.91063 -0.00013 0.00000 -0.00077 -0.00077 1.90986 A14 1.91063 -0.00013 0.00000 -0.00077 -0.00077 1.90986 A15 1.91063 -0.00012 0.00000 -0.00069 -0.00069 1.90995 A16 1.91063 0.00013 0.00000 0.00075 0.00074 1.91138 A17 1.91063 0.00013 0.00000 0.00074 0.00074 1.91138 A18 1.91063 0.00013 0.00000 0.00074 0.00074 1.91138 A19 1.91063 -0.00013 0.00000 -0.00075 -0.00075 1.90988 A20 1.91063 -0.00012 0.00000 -0.00070 -0.00070 1.90993 A21 1.91063 -0.00012 0.00000 -0.00070 -0.00070 1.90993 A22 1.91063 0.00012 0.00000 0.00072 0.00072 1.91135 A23 1.91063 0.00013 0.00000 0.00072 0.00072 1.91135 A24 1.91063 0.00012 0.00000 0.00071 0.00071 1.91135 A25 1.91063 -0.00012 0.00000 -0.00071 -0.00071 1.90992 A26 1.91063 -0.00012 0.00000 -0.00072 -0.00072 1.90991 A27 1.91063 -0.00012 0.00000 -0.00067 -0.00067 1.90996 A28 1.91063 0.00012 0.00000 0.00070 0.00070 1.91133 A29 1.91063 0.00012 0.00000 0.00070 0.00070 1.91134 A30 1.91063 0.00012 0.00000 0.00070 0.00069 1.91133 D1 1.04526 0.00001 0.00000 0.00034 0.00034 1.04560 D2 3.13965 0.00001 0.00000 0.00036 0.00036 3.14001 D3 -1.04914 0.00001 0.00000 0.00035 0.00035 -1.04878 D4 3.13965 0.00001 0.00000 0.00034 0.00034 3.14000 D5 -1.04914 0.00001 0.00000 0.00036 0.00036 -1.04878 D6 1.04526 0.00001 0.00000 0.00035 0.00035 1.04561 D7 -1.04914 0.00001 0.00000 0.00031 0.00031 -1.04883 D8 1.04526 0.00001 0.00000 0.00033 0.00033 1.04559 D9 3.13965 0.00001 0.00000 0.00032 0.00032 3.13998 D10 1.04678 0.00000 0.00000 0.00001 0.00001 1.04679 D11 3.14117 0.00000 0.00000 -0.00003 -0.00003 3.14115 D12 -1.04762 0.00000 0.00000 -0.00001 -0.00001 -1.04762 D13 -1.04762 0.00000 0.00000 0.00002 0.00002 -1.04760 D14 1.04678 0.00000 0.00000 -0.00002 -0.00002 1.04676 D15 3.14117 0.00000 0.00000 0.00000 0.00000 3.14118 D16 3.14117 0.00000 0.00000 0.00003 0.00003 3.14120 D17 -1.04762 0.00000 0.00000 -0.00001 -0.00001 -1.04762 D18 1.04678 0.00000 0.00000 0.00001 0.00001 1.04679 D19 1.04691 0.00000 0.00000 -0.00004 -0.00004 1.04687 D20 3.14130 0.00000 0.00000 -0.00004 -0.00004 3.14126 D21 -1.04749 0.00000 0.00000 -0.00003 -0.00003 -1.04752 D22 3.14130 0.00000 0.00000 -0.00002 -0.00002 3.14128 D23 -1.04749 0.00000 0.00000 -0.00003 -0.00003 -1.04752 D24 1.04691 0.00000 0.00000 -0.00002 -0.00002 1.04689 D25 -1.04749 0.00000 0.00000 -0.00002 -0.00002 -1.04750 D26 1.04691 0.00000 0.00000 -0.00002 -0.00002 1.04688 D27 3.14130 0.00000 0.00000 -0.00001 -0.00001 3.14129 D28 1.04697 0.00000 0.00000 -0.00003 -0.00003 1.04694 D29 3.14136 0.00000 0.00000 -0.00004 -0.00004 3.14132 D30 -1.04743 0.00000 0.00000 -0.00004 -0.00004 -1.04747 D31 -1.04743 0.00000 0.00000 -0.00006 -0.00006 -1.04748 D32 1.04697 0.00000 0.00000 -0.00007 -0.00007 1.04690 D33 3.14136 0.00000 0.00000 -0.00007 -0.00007 3.14129 D34 3.14136 0.00000 0.00000 -0.00006 -0.00006 3.14131 D35 -1.04743 0.00000 0.00000 -0.00007 -0.00007 -1.04750 D36 1.04697 0.00000 0.00000 -0.00008 -0.00008 1.04689 Item Value Threshold Converged? Maximum Force 0.024510 0.000450 NO RMS Force 0.007803 0.000300 NO Maximum Displacement 0.084266 0.001800 NO RMS Displacement 0.035844 0.001200 NO Predicted change in Energy=-6.832563D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.557259 0.325055 0.000000 2 6 0 -0.055604 1.034526 1.228824 3 1 0 1.034569 1.032690 1.229007 4 1 0 -0.417986 2.062705 1.227349 5 1 0 -0.420731 0.521057 2.118491 6 6 0 -0.055655 -1.093854 0.000016 7 1 0 -0.419132 -1.606922 0.890588 8 1 0 -0.419816 -1.607187 -0.890120 9 1 0 1.034511 -1.093143 -0.000401 10 6 0 -2.062246 0.325110 -0.000014 11 1 0 -2.424832 1.353224 0.000298 12 1 0 -2.424924 -0.188636 -0.890524 13 1 0 -2.424943 -0.189184 0.890170 14 6 0 -0.055581 1.034504 -1.228827 15 1 0 1.034594 1.034343 -1.228017 16 1 0 -0.419107 0.519899 -2.118493 17 1 0 -0.419543 2.062125 -1.228346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504997 0.000000 3 H 2.131929 1.090174 0.000000 4 H 2.131950 1.090172 1.780688 0.000000 5 H 2.131915 1.090172 1.780687 1.780680 0.000000 6 C 1.504962 2.457635 2.687228 3.406097 2.688709 7 H 2.131844 2.687713 3.032379 3.685047 2.456836 8 H 2.131845 3.406057 3.684411 4.236955 3.685264 9 H 2.131905 2.688182 2.455730 3.684630 3.035305 10 C 1.504986 2.457626 3.406086 2.688726 2.687198 11 H 2.131891 2.687766 3.685094 2.456918 3.032436 12 H 2.131919 3.406088 4.236996 3.685338 3.684376 13 H 2.131920 2.688107 3.684563 3.035221 2.455623 14 C 1.504997 2.457651 2.688749 2.687253 3.406097 15 H 2.131927 2.687861 2.457024 3.032547 3.685180 16 H 2.131915 3.406098 3.685360 3.684414 4.236985 17 H 2.131950 2.688140 3.035253 2.455695 3.684591 6 7 8 9 10 6 C 0.000000 7 H 1.090170 0.000000 8 H 1.090168 1.780708 0.000000 9 H 1.090166 1.780704 1.780704 0.000000 10 C 2.457614 2.688074 2.687683 3.406074 0.000000 11 H 3.406052 3.684822 3.684694 4.236952 1.090178 12 H 2.688106 3.034319 2.456165 3.684853 1.090173 13 H 2.687810 2.456269 3.033266 3.684844 1.090172 14 C 2.457634 3.406056 2.688108 2.687790 2.457626 15 H 2.688109 3.684845 3.034331 2.456265 3.406086 16 H 2.687821 3.684825 2.456298 3.033352 2.688085 17 H 3.406096 4.236955 3.684868 3.684812 2.687842 11 12 13 14 15 11 H 0.000000 12 H 1.780701 0.000000 13 H 1.780701 1.780694 0.000000 14 C 2.688062 2.687807 3.406088 0.000000 15 H 3.684843 3.684813 4.236995 1.090176 0.000000 16 H 3.034244 2.456264 3.684865 1.090172 1.780687 17 H 2.456275 3.033414 3.684851 1.090171 1.780688 16 17 16 H 0.000000 17 H 1.780680 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000007 0.000019 2 6 0 1.238409 -0.855172 0.005183 3 1 0 1.240210 -1.485439 0.894700 4 1 0 1.249329 -1.483038 -0.885963 5 1 0 2.120993 -0.215257 0.010559 6 6 0 -0.017087 0.865578 1.231037 7 1 0 0.866408 1.504220 1.237532 8 1 0 -0.914161 1.485015 1.226324 9 1 0 -0.015855 0.233233 2.119069 10 6 0 -0.002279 0.872114 -1.226523 11 1 0 0.010427 0.244439 -2.117787 12 1 0 -0.899728 1.491025 -1.229791 13 1 0 0.880815 1.511300 -1.218685 14 6 0 -1.219044 -0.882520 -0.009697 15 1 0 -1.216596 -1.514145 0.878856 16 1 0 -2.115663 -0.262408 -0.013153 17 1 0 -1.206178 -1.508993 -0.901795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6312716 4.6312222 4.6311874 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.3560259631 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.00D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.549870 0.451169 -0.541702 0.447938 Ang= 113.28 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. 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) = -214.181101306 A.U. after 11 cycles NFock= 11 Conv=0.45D-09 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000322 0.000024856 0.000004896 2 6 0.001600715 0.002254943 0.003917052 3 1 0.000148711 -0.000642835 -0.001130209 4 1 -0.000666631 -0.000077334 -0.001126918 5 1 -0.000656116 -0.000939115 -0.000627530 6 6 0.001588939 -0.004521848 -0.000000180 7 1 -0.000660901 0.001003287 0.000495313 8 1 -0.000660574 0.001002187 -0.000495291 9 1 0.000151329 0.001297019 0.000000720 10 6 -0.004796698 0.000011272 -0.000003715 11 1 0.001172131 0.000568620 0.000000294 12 1 0.001173674 -0.000288317 -0.000495581 13 1 0.001174163 -0.000288889 0.000495788 14 6 0.001604803 0.002254704 -0.003917908 15 1 0.000149024 -0.000646541 0.001126562 16 1 -0.000660813 -0.000937612 0.000628669 17 1 -0.000661433 -0.000074397 0.001128037 ------------------------------------------------------------------- Cartesian Forces: Max 0.004796698 RMS 0.001484870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001346520 RMS 0.000778507 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= -6.65D-03 DEPred=-6.83D-03 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 5.0454D-01 5.6072D-01 Trust test= 9.74D-01 RLast= 1.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06072 0.06072 0.06072 Eigenvalues --- 0.06072 0.06072 0.06072 0.06072 0.06073 Eigenvalues --- 0.14614 0.14614 0.15695 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.35347 Eigenvalues --- 0.35740 0.35740 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38472 RFO step: Lambda=-2.92566873D-04 EMin= 7.65814364D-03 Quartic linear search produced a step of 0.03643. Iteration 1 RMS(Cart)= 0.00521144 RMS(Int)= 0.00004437 Iteration 2 RMS(Cart)= 0.00004683 RMS(Int)= 0.00002199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84403 0.00127 0.00241 0.00282 0.00523 2.84926 R2 2.84397 0.00129 0.00241 0.00289 0.00529 2.84926 R3 2.84401 0.00128 0.00241 0.00285 0.00526 2.84927 R4 2.84403 0.00127 0.00241 0.00283 0.00524 2.84927 R5 2.06013 0.00015 0.00139 -0.00008 0.00131 2.06144 R6 2.06013 0.00015 0.00139 -0.00008 0.00131 2.06144 R7 2.06013 0.00015 0.00139 -0.00008 0.00131 2.06144 R8 2.06012 0.00015 0.00139 -0.00007 0.00132 2.06144 R9 2.06012 0.00015 0.00139 -0.00007 0.00132 2.06144 R10 2.06012 0.00015 0.00139 -0.00007 0.00132 2.06143 R11 2.06014 0.00015 0.00139 -0.00009 0.00130 2.06144 R12 2.06013 0.00015 0.00139 -0.00008 0.00131 2.06144 R13 2.06013 0.00015 0.00139 -0.00007 0.00131 2.06144 R14 2.06013 0.00015 0.00139 -0.00008 0.00131 2.06145 R15 2.06013 0.00015 0.00139 -0.00008 0.00131 2.06144 R16 2.06012 0.00015 0.00139 -0.00007 0.00132 2.06144 A1 1.91065 0.00000 0.00000 0.00001 0.00001 1.91066 A2 1.91062 0.00000 0.00000 0.00004 0.00004 1.91065 A3 1.91063 -0.00001 0.00000 -0.00005 -0.00005 1.91059 A4 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91061 A5 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A6 1.91062 0.00000 0.00000 0.00003 0.00003 1.91064 A7 1.90993 -0.00134 -0.00003 -0.00867 -0.00874 1.90119 A8 1.90996 -0.00135 -0.00002 -0.00871 -0.00877 1.90119 A9 1.90991 -0.00134 -0.00003 -0.00862 -0.00868 1.90123 A10 1.91134 0.00134 0.00003 0.00863 0.00861 1.91995 A11 1.91134 0.00134 0.00003 0.00866 0.00864 1.91998 A12 1.91133 0.00134 0.00003 0.00867 0.00865 1.91998 A13 1.90986 -0.00133 -0.00003 -0.00860 -0.00866 1.90119 A14 1.90986 -0.00133 -0.00003 -0.00858 -0.00865 1.90122 A15 1.90995 -0.00134 -0.00003 -0.00866 -0.00873 1.90122 A16 1.91138 0.00133 0.00003 0.00857 0.00856 1.91994 A17 1.91138 0.00133 0.00003 0.00861 0.00859 1.91997 A18 1.91138 0.00133 0.00003 0.00861 0.00860 1.91998 A19 1.90988 -0.00133 -0.00003 -0.00860 -0.00867 1.90121 A20 1.90993 -0.00134 -0.00003 -0.00866 -0.00872 1.90121 A21 1.90993 -0.00134 -0.00003 -0.00867 -0.00873 1.90120 A22 1.91135 0.00134 0.00003 0.00864 0.00862 1.91997 A23 1.91135 0.00134 0.00003 0.00864 0.00862 1.91998 A24 1.91135 0.00134 0.00003 0.00861 0.00860 1.91994 A25 1.90992 -0.00134 -0.00003 -0.00866 -0.00873 1.90120 A26 1.90991 -0.00134 -0.00003 -0.00864 -0.00871 1.90120 A27 1.90996 -0.00134 -0.00002 -0.00868 -0.00875 1.90122 A28 1.91133 0.00134 0.00003 0.00866 0.00864 1.91997 A29 1.91134 0.00134 0.00003 0.00862 0.00861 1.91994 A30 1.91133 0.00134 0.00003 0.00867 0.00865 1.91998 D1 1.04560 0.00001 0.00001 0.00063 0.00064 1.04624 D2 3.14001 0.00000 0.00001 0.00057 0.00059 3.14060 D3 -1.04878 0.00001 0.00001 0.00060 0.00061 -1.04817 D4 3.14000 0.00000 0.00001 0.00062 0.00064 3.14063 D5 -1.04878 0.00000 0.00001 0.00057 0.00058 -1.04820 D6 1.04561 0.00000 0.00001 0.00059 0.00060 1.04622 D7 -1.04883 0.00001 0.00001 0.00065 0.00066 -1.04816 D8 1.04559 0.00000 0.00001 0.00059 0.00061 1.04619 D9 3.13998 0.00001 0.00001 0.00062 0.00063 3.14061 D10 1.04679 0.00000 0.00000 0.00006 0.00006 1.04685 D11 3.14115 0.00000 0.00000 0.00006 0.00006 3.14121 D12 -1.04762 0.00000 0.00000 0.00007 0.00007 -1.04755 D13 -1.04760 0.00000 0.00000 0.00003 0.00003 -1.04757 D14 1.04676 0.00000 0.00000 0.00003 0.00003 1.04679 D15 3.14118 0.00000 0.00000 0.00004 0.00004 3.14121 D16 3.14120 0.00000 0.00000 0.00001 0.00001 3.14121 D17 -1.04762 0.00000 0.00000 0.00001 0.00001 -1.04761 D18 1.04679 0.00000 0.00000 0.00002 0.00002 1.04681 D19 1.04687 0.00000 0.00000 -0.00002 -0.00002 1.04685 D20 3.14126 0.00000 0.00000 0.00001 0.00001 3.14127 D21 -1.04752 0.00000 0.00000 -0.00004 -0.00004 -1.04755 D22 3.14128 0.00000 0.00000 0.00000 0.00000 3.14128 D23 -1.04752 0.00000 0.00000 0.00003 0.00002 -1.04750 D24 1.04689 0.00000 0.00000 -0.00002 -0.00002 1.04687 D25 -1.04750 0.00000 0.00000 0.00000 0.00000 -1.04750 D26 1.04688 0.00000 0.00000 0.00002 0.00002 1.04691 D27 3.14129 0.00000 0.00000 -0.00002 -0.00002 3.14127 D28 1.04694 0.00000 0.00000 -0.00010 -0.00010 1.04684 D29 3.14132 0.00000 0.00000 -0.00008 -0.00008 3.14124 D30 -1.04747 0.00000 0.00000 -0.00006 -0.00006 -1.04753 D31 -1.04748 0.00000 0.00000 -0.00009 -0.00009 -1.04757 D32 1.04690 0.00000 0.00000 -0.00007 -0.00007 1.04683 D33 3.14129 0.00000 0.00000 -0.00004 -0.00005 3.14124 D34 3.14131 0.00000 0.00000 -0.00007 -0.00007 3.14124 D35 -1.04750 0.00000 0.00000 -0.00005 -0.00005 -1.04755 D36 1.04689 0.00000 0.00000 -0.00002 -0.00003 1.04687 Item Value Threshold Converged? Maximum Force 0.001347 0.000450 NO RMS Force 0.000779 0.000300 NO Maximum Displacement 0.012856 0.001800 NO RMS Displacement 0.005239 0.001200 NO Predicted change in Energy=-1.528013D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.557275 0.325071 0.000005 2 6 0 -0.054653 1.035851 1.231067 3 1 0 1.036166 1.029761 1.222659 4 1 0 -0.422196 2.062892 1.221580 5 1 0 -0.423975 0.515444 2.115809 6 6 0 -0.054821 -1.096508 0.000042 7 1 0 -0.423042 -1.601986 0.893854 8 1 0 -0.423632 -1.602264 -0.893368 9 1 0 1.035996 -1.086340 -0.000314 10 6 0 -2.065043 0.325171 -0.000041 11 1 0 -2.418895 1.357053 0.000260 12 1 0 -2.418961 -0.190482 -0.893819 13 1 0 -2.419010 -0.191020 0.893405 14 6 0 -0.054587 1.035798 -1.231066 15 1 0 1.036234 1.030894 -1.221926 16 1 0 -0.422747 0.514532 -2.115787 17 1 0 -0.423243 2.062447 -1.222359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.507762 0.000000 3 H 2.128503 1.090868 0.000000 4 H 2.128500 1.090868 1.787228 0.000000 5 H 2.128528 1.090867 1.787246 1.787245 0.000000 6 C 1.507762 2.462189 2.684411 3.407187 2.685355 7 H 2.128505 2.684698 3.027126 3.679502 2.444725 8 H 2.128520 3.407200 3.679149 4.231592 3.679650 9 H 2.128519 2.685052 2.444084 3.679268 3.029060 10 C 1.507768 2.462186 3.407190 2.685327 2.684424 11 H 2.128524 2.684716 3.679515 2.444716 3.027137 12 H 2.128519 3.407196 4.231592 3.679630 3.679152 13 H 2.128513 2.685035 3.679260 3.029040 2.444080 14 C 1.507768 2.462132 2.685245 2.684312 3.407166 15 H 2.128515 2.684629 2.444586 3.027006 3.679453 16 H 2.128513 3.407153 3.679553 3.679053 4.231595 17 H 2.128524 2.684969 3.028932 2.443940 3.679210 6 7 8 9 10 6 C 0.000000 7 H 1.090869 0.000000 8 H 1.090868 1.787222 0.000000 9 H 1.090864 1.787238 1.787243 0.000000 10 C 2.462146 2.684986 2.684635 3.407170 0.000000 11 H 3.407170 3.679381 3.679293 4.231600 1.090867 12 H 2.684963 3.028499 2.444272 3.679353 1.090868 13 H 2.684659 2.444322 3.027490 3.679320 1.090867 14 C 2.462184 3.407190 2.685071 2.684695 2.462183 15 H 2.685041 3.679411 3.028643 2.444385 3.407194 16 H 2.684688 3.679346 2.444409 3.027531 2.685027 17 H 3.407197 4.231598 3.679448 3.679352 2.684716 11 12 13 14 15 11 H 0.000000 12 H 1.787244 0.000000 13 H 1.787243 1.787224 0.000000 14 C 2.685018 2.684728 3.407191 0.000000 15 H 3.679407 3.679373 4.231597 1.090870 0.000000 16 H 3.028547 2.444406 3.679416 1.090867 1.787244 17 H 2.444382 3.027626 3.679356 1.090867 1.787226 16 17 16 H 0.000000 17 H 1.787247 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000004 -0.000003 0.000005 2 6 0 0.889420 0.025502 1.217223 3 1 0 1.500024 -0.878397 1.228363 4 1 0 1.529407 0.907618 1.169465 5 1 0 0.265178 0.065245 2.110942 6 6 0 -0.889590 -1.216221 0.052912 7 1 0 -1.500749 -1.168677 0.955252 8 1 0 -1.529037 -1.225711 -0.830835 9 1 0 -0.265446 -2.110693 0.071595 10 6 0 -0.851047 1.244333 -0.026797 11 1 0 -0.199185 2.118193 -0.064681 12 1 0 -1.490260 1.216960 -0.910341 13 1 0 -1.463007 1.274061 0.875762 14 6 0 0.851220 -0.053610 -1.243341 15 1 0 1.463075 -0.956279 -1.214702 16 1 0 0.199475 -0.072104 -2.117914 17 1 0 1.490536 0.829787 -1.272926 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6249245 4.6247665 4.6247404 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.2111414242 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.00D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.520656 -0.492231 0.488348 -0.498139 Ang=-117.25 deg. Keep R1 ints in memory in canonical form, NReq=43473520. 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) = -214.181263981 A.U. after 8 cycles NFock= 8 Conv=0.32D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000008196 0.000003545 -0.000007060 2 6 0.000462650 0.000656757 0.001133366 3 1 -0.000455527 -0.000007469 -0.000022980 4 1 0.000136766 -0.000433988 -0.000016538 5 1 0.000144400 0.000193606 -0.000388464 6 6 0.000460095 -0.001311565 0.000010618 7 1 0.000141378 0.000233830 -0.000365464 8 1 0.000139648 0.000238767 0.000363576 9 1 -0.000454566 0.000027248 -0.000001813 10 6 -0.001385750 0.000003967 -0.000003217 11 1 0.000175538 -0.000422507 0.000002417 12 1 0.000177209 0.000211649 0.000363991 13 1 0.000175788 0.000210121 -0.000364618 14 6 0.000470635 0.000644500 -0.001135006 15 1 -0.000457455 -0.000015056 0.000021352 16 1 0.000138120 0.000201334 0.000385917 17 1 0.000139267 -0.000434740 0.000023922 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385750 RMS 0.000447431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000864801 RMS 0.000258401 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= -1.63D-04 DEPred=-1.53D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-02 DXNew= 8.4853D-01 1.3201D-01 Trust test= 1.06D+00 RLast= 4.40D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06161 0.06161 0.06161 Eigenvalues --- 0.06161 0.06161 0.06161 0.06161 0.06162 Eigenvalues --- 0.14450 0.14614 0.14615 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.34091 Eigenvalues --- 0.35740 0.35740 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40689 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.49728715D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05980 -0.05980 Iteration 1 RMS(Cart)= 0.00088540 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84926 0.00086 0.00031 0.00269 0.00300 2.85226 R2 2.84926 0.00086 0.00032 0.00267 0.00299 2.85225 R3 2.84927 0.00086 0.00031 0.00266 0.00298 2.85225 R4 2.84927 0.00086 0.00031 0.00267 0.00298 2.85225 R5 2.06144 -0.00046 0.00008 -0.00121 -0.00113 2.06031 R6 2.06144 -0.00045 0.00008 -0.00121 -0.00113 2.06031 R7 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06030 R8 2.06144 -0.00046 0.00008 -0.00121 -0.00113 2.06031 R9 2.06144 -0.00046 0.00008 -0.00121 -0.00113 2.06031 R10 2.06143 -0.00045 0.00008 -0.00121 -0.00113 2.06030 R11 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06030 R12 2.06144 -0.00046 0.00008 -0.00121 -0.00113 2.06031 R13 2.06144 -0.00046 0.00008 -0.00121 -0.00113 2.06031 R14 2.06145 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R15 2.06144 -0.00046 0.00008 -0.00121 -0.00114 2.06030 R16 2.06144 -0.00046 0.00008 -0.00121 -0.00114 2.06030 A1 1.91066 0.00000 0.00000 -0.00002 -0.00002 1.91064 A2 1.91065 0.00000 0.00000 0.00000 0.00001 1.91066 A3 1.91059 0.00000 0.00000 0.00002 0.00002 1.91061 A4 1.91061 0.00000 0.00000 0.00001 0.00001 1.91062 A5 1.91065 0.00000 0.00000 -0.00003 -0.00003 1.91062 A6 1.91064 0.00000 0.00000 0.00001 0.00001 1.91066 A7 1.90119 -0.00003 -0.00052 -0.00013 -0.00065 1.90054 A8 1.90119 -0.00003 -0.00052 -0.00010 -0.00063 1.90056 A9 1.90123 -0.00004 -0.00052 -0.00017 -0.00069 1.90053 A10 1.91995 0.00003 0.00052 0.00013 0.00064 1.92059 A11 1.91998 0.00003 0.00052 0.00013 0.00064 1.92062 A12 1.91998 0.00003 0.00052 0.00013 0.00065 1.92063 A13 1.90119 -0.00003 -0.00052 -0.00010 -0.00062 1.90058 A14 1.90122 -0.00004 -0.00052 -0.00018 -0.00070 1.90052 A15 1.90122 -0.00003 -0.00052 -0.00016 -0.00069 1.90053 A16 1.91994 0.00003 0.00051 0.00015 0.00066 1.92060 A17 1.91997 0.00003 0.00051 0.00015 0.00066 1.92063 A18 1.91998 0.00003 0.00051 0.00013 0.00064 1.92062 A19 1.90121 -0.00003 -0.00052 -0.00013 -0.00065 1.90056 A20 1.90121 -0.00003 -0.00052 -0.00015 -0.00068 1.90053 A21 1.90120 -0.00003 -0.00052 -0.00014 -0.00067 1.90053 A22 1.91997 0.00003 0.00052 0.00014 0.00066 1.92063 A23 1.91998 0.00003 0.00052 0.00013 0.00064 1.92062 A24 1.91994 0.00003 0.00051 0.00015 0.00066 1.92060 A25 1.90120 -0.00003 -0.00052 -0.00014 -0.00067 1.90053 A26 1.90120 -0.00003 -0.00052 -0.00012 -0.00064 1.90056 A27 1.90122 -0.00003 -0.00052 -0.00017 -0.00070 1.90052 A28 1.91997 0.00003 0.00052 0.00014 0.00066 1.92063 A29 1.91994 0.00003 0.00051 0.00015 0.00066 1.92061 A30 1.91998 0.00003 0.00052 0.00012 0.00064 1.92062 D1 1.04624 0.00000 0.00004 0.00042 0.00046 1.04670 D2 3.14060 0.00000 0.00004 0.00044 0.00048 3.14108 D3 -1.04817 0.00000 0.00004 0.00044 0.00048 -1.04769 D4 3.14063 0.00000 0.00004 0.00043 0.00046 3.14110 D5 -1.04820 0.00000 0.00003 0.00045 0.00048 -1.04771 D6 1.04622 0.00000 0.00004 0.00045 0.00048 1.04670 D7 -1.04816 0.00000 0.00004 0.00045 0.00049 -1.04767 D8 1.04619 0.00000 0.00004 0.00048 0.00051 1.04671 D9 3.14061 0.00000 0.00004 0.00048 0.00051 3.14112 D10 1.04685 0.00000 0.00000 -0.00003 -0.00003 1.04682 D11 3.14121 0.00000 0.00000 -0.00001 -0.00001 3.14120 D12 -1.04755 0.00000 0.00000 -0.00006 -0.00006 -1.04761 D13 -1.04757 0.00000 0.00000 -0.00003 -0.00003 -1.04760 D14 1.04679 0.00000 0.00000 -0.00001 -0.00001 1.04678 D15 3.14121 0.00000 0.00000 -0.00006 -0.00006 3.14116 D16 3.14121 0.00000 0.00000 -0.00004 -0.00004 3.14118 D17 -1.04761 0.00000 0.00000 -0.00002 -0.00002 -1.04763 D18 1.04681 0.00000 0.00000 -0.00006 -0.00006 1.04675 D19 1.04685 0.00000 0.00000 -0.00012 -0.00012 1.04673 D20 3.14127 0.00000 0.00000 -0.00011 -0.00011 3.14115 D21 -1.04755 0.00000 0.00000 -0.00011 -0.00011 -1.04767 D22 3.14128 0.00000 0.00000 -0.00014 -0.00014 3.14114 D23 -1.04750 0.00000 0.00000 -0.00013 -0.00013 -1.04763 D24 1.04687 0.00000 0.00000 -0.00013 -0.00013 1.04674 D25 -1.04750 0.00000 0.00000 -0.00015 -0.00015 -1.04766 D26 1.04691 0.00000 0.00000 -0.00015 -0.00015 1.04676 D27 3.14127 0.00000 0.00000 -0.00015 -0.00015 3.14112 D28 1.04684 0.00000 -0.00001 0.00014 0.00013 1.04697 D29 3.14124 0.00000 0.00000 0.00016 0.00016 3.14139 D30 -1.04753 0.00000 0.00000 0.00014 0.00014 -1.04739 D31 -1.04757 0.00000 -0.00001 0.00017 0.00016 -1.04741 D32 1.04683 0.00000 0.00000 0.00019 0.00019 1.04701 D33 3.14124 0.00000 0.00000 0.00017 0.00017 3.14141 D34 3.14124 0.00000 0.00000 0.00016 0.00016 3.14140 D35 -1.04755 0.00000 0.00000 0.00019 0.00018 -1.04737 D36 1.04687 0.00000 0.00000 0.00017 0.00016 1.04703 Item Value Threshold Converged? Maximum Force 0.000865 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.003003 0.001800 NO RMS Displacement 0.000885 0.001200 YES Predicted change in Energy=-8.494528D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.557288 0.325082 0.000003 2 6 0 -0.054145 1.036620 1.232357 3 1 0 1.036068 1.030567 1.223123 4 1 0 -0.422191 2.062842 1.222505 5 1 0 -0.423240 0.515735 2.116170 6 6 0 -0.054321 -1.097993 0.000100 7 1 0 -0.422655 -1.602587 0.893633 8 1 0 -0.423279 -1.602863 -0.893017 9 1 0 1.035891 -1.087090 -0.000288 10 6 0 -2.066632 0.325213 -0.000080 11 1 0 -2.419592 1.356764 0.000317 12 1 0 -2.419645 -0.190184 -0.893630 13 1 0 -2.419749 -0.190891 0.893021 14 6 0 -0.054013 1.036474 -1.232375 15 1 0 1.036198 1.031037 -1.222656 16 1 0 -0.422435 0.515104 -2.116184 17 1 0 -0.422655 2.062483 -1.223000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509349 0.000000 3 H 2.128970 1.090268 0.000000 4 H 2.128983 1.090269 1.786648 0.000000 5 H 2.128962 1.090265 1.786663 1.786667 0.000000 6 C 1.509344 2.464757 2.686167 3.408882 2.686628 7 H 2.128993 2.686252 3.028190 3.680153 2.445789 8 H 2.128948 3.408863 3.680040 4.232355 3.680172 9 H 2.128956 2.686585 2.445650 3.680122 3.029440 10 C 1.509344 2.464773 3.408884 2.686680 2.686178 11 H 2.128977 2.686216 3.680115 2.445792 3.028133 12 H 2.128955 3.408879 4.232354 3.680213 3.680061 13 H 2.128959 2.686636 3.680162 3.029539 2.445703 14 C 1.509344 2.464732 2.686592 2.686154 3.408849 15 H 2.128960 2.686256 2.445779 3.028256 3.680117 16 H 2.128977 3.408863 3.680204 3.679992 4.232355 17 H 2.128949 2.686442 3.029230 2.445504 3.680012 6 7 8 9 10 6 C 0.000000 7 H 1.090269 0.000000 8 H 1.090267 1.786650 0.000000 9 H 1.090266 1.786669 1.786662 0.000000 10 C 2.464734 2.686596 2.686155 3.408849 0.000000 11 H 3.408862 3.680154 3.680042 4.232350 1.090265 12 H 2.686565 3.029383 2.445637 3.680112 1.090268 13 H 2.686148 2.445664 3.028116 3.680030 1.090268 14 C 2.464740 3.408878 2.686563 2.686159 2.464768 15 H 2.686473 3.680069 3.029219 2.445537 3.408876 16 H 2.686308 3.680165 2.445797 3.028326 2.686511 17 H 3.408849 4.232360 3.680170 3.679972 2.686317 11 12 13 14 15 11 H 0.000000 12 H 1.786669 0.000000 13 H 1.786661 1.786651 0.000000 14 C 2.686649 2.686197 3.408876 0.000000 15 H 3.680251 3.680012 4.232348 1.090268 0.000000 16 H 3.029292 2.445592 3.680083 1.090266 1.786670 17 H 2.445874 3.028359 3.680165 1.090266 1.786654 16 17 16 H 0.000000 17 H 1.786662 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000005 0.000009 -0.000005 2 6 0 0.987842 0.926861 0.665757 3 1 0 1.777316 0.330936 1.124331 4 1 0 1.411223 1.591656 -0.087558 5 1 0 0.468167 1.508342 1.427660 6 6 0 -0.594061 -0.927452 1.032000 7 1 0 -1.101074 -0.332005 1.791649 8 1 0 -1.305835 -1.591857 0.541463 9 1 0 0.207869 -1.509311 1.487004 10 6 0 -1.100030 0.812153 -0.639132 11 1 0 -0.660885 1.478519 -1.381956 12 1 0 -1.807338 0.134005 -1.117163 13 1 0 -1.603771 1.393794 0.133281 14 6 0 0.706250 -0.811564 -1.058623 15 1 0 1.498305 -1.393836 -0.587144 16 1 0 -0.015208 -1.477309 -1.532925 17 1 0 1.131250 -0.132986 -1.798615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177844 4.6176867 4.6176587 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0921905934 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.924907 0.360158 -0.089567 -0.082528 Ang= 44.69 deg. Keep R1 ints in memory in canonical form, NReq=43473520. 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) = -214.181273987 A.U. after 7 cycles NFock= 7 Conv=0.88D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000004510 0.000004375 0.000024644 2 6 0.000039447 0.000051962 0.000088121 3 1 -0.000068652 -0.000008439 -0.000004261 4 1 0.000017126 -0.000070826 -0.000006486 5 1 0.000024441 0.000034761 -0.000055293 6 6 0.000038337 -0.000109743 -0.000008555 7 1 0.000015875 0.000038119 -0.000055975 8 1 0.000021200 0.000034509 0.000060433 9 1 -0.000069215 -0.000000819 -0.000000812 10 6 -0.000105256 -0.000006134 -0.000000346 11 1 0.000025539 -0.000056910 -0.000001987 12 1 0.000021146 0.000030692 0.000060006 13 1 0.000023245 0.000037507 -0.000055009 14 6 0.000037849 0.000055450 -0.000087791 15 1 -0.000065240 -0.000003889 -0.000000925 16 1 0.000019790 0.000034961 0.000050619 17 1 0.000019859 -0.000065574 -0.000006384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109743 RMS 0.000045712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073045 RMS 0.000027756 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= -1.00D-05 DEPred=-8.49D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 8.00D-03 DXNew= 8.4853D-01 2.4013D-02 Trust test= 1.18D+00 RLast= 8.00D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00765 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06168 0.06168 0.06168 Eigenvalues --- 0.06168 0.06168 0.06168 0.06168 0.06169 Eigenvalues --- 0.14469 0.14614 0.14615 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16015 0.33762 Eigenvalues --- 0.35740 0.35740 0.35761 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.08652288D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09617 -0.10115 0.00497 Iteration 1 RMS(Cart)= 0.00012696 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85226 0.00003 0.00026 -0.00014 0.00012 2.85238 R2 2.85225 0.00004 0.00026 -0.00010 0.00016 2.85240 R3 2.85225 0.00004 0.00026 -0.00011 0.00015 2.85240 R4 2.85225 0.00005 0.00026 -0.00006 0.00020 2.85244 R5 2.06031 -0.00007 -0.00012 -0.00008 -0.00019 2.06011 R6 2.06031 -0.00007 -0.00012 -0.00009 -0.00020 2.06011 R7 2.06030 -0.00007 -0.00012 -0.00008 -0.00019 2.06011 R8 2.06031 -0.00007 -0.00012 -0.00008 -0.00019 2.06011 R9 2.06031 -0.00007 -0.00012 -0.00009 -0.00020 2.06010 R10 2.06030 -0.00007 -0.00012 -0.00007 -0.00019 2.06011 R11 2.06030 -0.00006 -0.00012 -0.00006 -0.00018 2.06013 R12 2.06031 -0.00007 -0.00012 -0.00008 -0.00019 2.06011 R13 2.06031 -0.00007 -0.00012 -0.00008 -0.00020 2.06011 R14 2.06031 -0.00007 -0.00012 -0.00007 -0.00018 2.06013 R15 2.06030 -0.00007 -0.00012 -0.00007 -0.00018 2.06012 R16 2.06030 -0.00007 -0.00012 -0.00007 -0.00019 2.06012 A1 1.91064 0.00000 0.00000 0.00003 0.00003 1.91066 A2 1.91066 0.00000 0.00000 -0.00001 -0.00001 1.91064 A3 1.91061 0.00000 0.00000 0.00001 0.00001 1.91062 A4 1.91062 0.00000 0.00000 -0.00001 -0.00001 1.91061 A5 1.91062 0.00000 0.00000 0.00001 0.00001 1.91063 A6 1.91066 0.00000 0.00000 -0.00003 -0.00002 1.91063 A7 1.90054 -0.00001 -0.00002 -0.00005 -0.00007 1.90047 A8 1.90056 -0.00001 -0.00002 -0.00011 -0.00013 1.90043 A9 1.90053 0.00000 -0.00002 0.00002 0.00000 1.90053 A10 1.92059 0.00001 0.00002 0.00010 0.00012 1.92071 A11 1.92062 0.00000 0.00002 0.00002 0.00004 1.92066 A12 1.92063 0.00000 0.00002 0.00001 0.00003 1.92066 A13 1.90058 -0.00001 -0.00002 -0.00009 -0.00011 1.90047 A14 1.90052 0.00000 -0.00002 -0.00001 -0.00004 1.90048 A15 1.90053 0.00000 -0.00002 0.00001 -0.00001 1.90052 A16 1.92060 0.00000 0.00002 0.00001 0.00003 1.92063 A17 1.92063 0.00001 0.00002 0.00005 0.00007 1.92070 A18 1.92062 0.00000 0.00002 0.00003 0.00005 1.92067 A19 1.90056 -0.00001 -0.00002 -0.00005 -0.00007 1.90049 A20 1.90053 0.00000 -0.00002 0.00001 -0.00001 1.90052 A21 1.90053 0.00000 -0.00002 -0.00001 -0.00003 1.90050 A22 1.92063 0.00000 0.00002 0.00002 0.00005 1.92068 A23 1.92062 0.00000 0.00002 0.00002 0.00004 1.92066 A24 1.92060 0.00000 0.00002 0.00001 0.00003 1.92063 A25 1.90053 0.00000 -0.00002 -0.00002 -0.00004 1.90050 A26 1.90056 0.00000 -0.00002 0.00002 0.00000 1.90056 A27 1.90052 0.00000 -0.00002 0.00001 -0.00001 1.90051 A28 1.92063 0.00000 0.00002 0.00001 0.00003 1.92066 A29 1.92061 0.00000 0.00002 0.00003 0.00006 1.92066 A30 1.92062 -0.00001 0.00002 -0.00005 -0.00003 1.92059 D1 1.04670 0.00000 0.00004 -0.00003 0.00001 1.04671 D2 3.14108 0.00000 0.00004 0.00000 0.00004 3.14112 D3 -1.04769 0.00000 0.00004 -0.00004 0.00000 -1.04769 D4 3.14110 0.00000 0.00004 -0.00004 0.00001 3.14110 D5 -1.04771 0.00000 0.00004 -0.00001 0.00003 -1.04768 D6 1.04670 0.00000 0.00004 -0.00004 0.00000 1.04670 D7 -1.04767 0.00000 0.00004 -0.00007 -0.00003 -1.04769 D8 1.04671 0.00000 0.00005 -0.00004 0.00000 1.04671 D9 3.14112 0.00000 0.00005 -0.00008 -0.00003 3.14109 D10 1.04682 0.00000 0.00000 0.00008 0.00007 1.04689 D11 3.14120 0.00000 0.00000 0.00003 0.00003 3.14122 D12 -1.04761 0.00000 -0.00001 0.00006 0.00006 -1.04755 D13 -1.04760 0.00000 0.00000 0.00008 0.00008 -1.04752 D14 1.04678 0.00000 0.00000 0.00004 0.00003 1.04681 D15 3.14116 0.00000 -0.00001 0.00007 0.00006 3.14122 D16 3.14118 0.00000 0.00000 0.00011 0.00011 3.14129 D17 -1.04763 0.00000 0.00000 0.00007 0.00006 -1.04756 D18 1.04675 0.00000 -0.00001 0.00010 0.00009 1.04685 D19 1.04673 0.00000 -0.00001 0.00027 0.00026 1.04699 D20 3.14115 0.00000 -0.00001 0.00028 0.00026 3.14142 D21 -1.04767 0.00000 -0.00001 0.00028 0.00027 -1.04740 D22 3.14114 0.00000 -0.00001 0.00029 0.00028 3.14142 D23 -1.04763 0.00000 -0.00001 0.00029 0.00028 -1.04734 D24 1.04674 0.00000 -0.00001 0.00030 0.00029 1.04703 D25 -1.04766 0.00000 -0.00001 0.00028 0.00027 -1.04739 D26 1.04676 0.00000 -0.00001 0.00029 0.00027 1.04703 D27 3.14112 0.00000 -0.00001 0.00030 0.00028 3.14141 D28 1.04697 0.00000 0.00001 -0.00001 0.00001 1.04698 D29 3.14139 0.00000 0.00002 0.00000 0.00002 3.14141 D30 -1.04739 0.00000 0.00001 -0.00005 -0.00003 -1.04743 D31 -1.04741 0.00000 0.00002 -0.00006 -0.00004 -1.04745 D32 1.04701 0.00000 0.00002 -0.00005 -0.00003 1.04699 D33 3.14141 0.00000 0.00002 -0.00009 -0.00008 3.14133 D34 3.14140 0.00000 0.00002 -0.00003 -0.00002 3.14138 D35 -1.04737 0.00000 0.00002 -0.00002 -0.00001 -1.04737 D36 1.04703 0.00000 0.00002 -0.00007 -0.00006 1.04697 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000502 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-9.706153D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5093 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5093 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5093 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5093 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.0903 -DE/DX = -0.0001 ! ! R6 R(2,4) 1.0903 -DE/DX = -0.0001 ! ! R7 R(2,5) 1.0903 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0903 -DE/DX = -0.0001 ! ! R9 R(6,8) 1.0903 -DE/DX = -0.0001 ! ! R10 R(6,9) 1.0903 -DE/DX = -0.0001 ! ! R11 R(10,11) 1.0903 -DE/DX = -0.0001 ! ! R12 R(10,12) 1.0903 -DE/DX = -0.0001 ! ! R13 R(10,13) 1.0903 -DE/DX = -0.0001 ! ! R14 R(14,15) 1.0903 -DE/DX = -0.0001 ! ! R15 R(14,16) 1.0903 -DE/DX = -0.0001 ! ! R16 R(14,17) 1.0903 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 109.4715 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4726 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4698 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4703 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4706 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4725 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.893 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.894 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.8925 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.0418 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.0435 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.0438 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.8951 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.8916 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.8923 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.0421 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.044 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0434 -DE/DX = 0.0 ! ! A19 A(1,10,11) 108.8941 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.8923 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.8926 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0441 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.0433 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.0422 -DE/DX = 0.0 ! ! A25 A(1,14,15) 108.8925 -DE/DX = 0.0 ! ! A26 A(1,14,16) 108.894 -DE/DX = 0.0 ! ! A27 A(1,14,17) 108.8918 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.0441 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.0427 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.0435 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 59.9717 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 179.9706 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -60.0284 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 179.9715 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -60.0296 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 59.9715 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -60.0269 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 59.972 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.973 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 59.9782 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 179.9773 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.0236 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -60.0231 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 59.976 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 179.9751 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 179.9763 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -60.0246 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 59.9745 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 59.9735 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 179.9748 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -60.0271 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 179.9741 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -60.0246 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 59.9736 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.0264 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 59.9749 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.973 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 59.9872 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 179.9886 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -60.0112 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) -60.012 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 59.9894 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 179.9896 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) 179.9888 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -60.0098 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 59.9904 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.557288 0.325082 0.000003 2 6 0 -0.054145 1.036620 1.232357 3 1 0 1.036068 1.030567 1.223123 4 1 0 -0.422191 2.062842 1.222505 5 1 0 -0.423240 0.515735 2.116170 6 6 0 -0.054321 -1.097993 0.000100 7 1 0 -0.422655 -1.602587 0.893633 8 1 0 -0.423279 -1.602863 -0.893017 9 1 0 1.035891 -1.087090 -0.000288 10 6 0 -2.066632 0.325213 -0.000080 11 1 0 -2.419592 1.356764 0.000317 12 1 0 -2.419645 -0.190184 -0.893630 13 1 0 -2.419749 -0.190891 0.893021 14 6 0 -0.054013 1.036474 -1.232375 15 1 0 1.036198 1.031037 -1.222656 16 1 0 -0.422435 0.515104 -2.116184 17 1 0 -0.422655 2.062483 -1.223000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509349 0.000000 3 H 2.128970 1.090268 0.000000 4 H 2.128983 1.090269 1.786648 0.000000 5 H 2.128962 1.090265 1.786663 1.786667 0.000000 6 C 1.509344 2.464757 2.686167 3.408882 2.686628 7 H 2.128993 2.686252 3.028190 3.680153 2.445789 8 H 2.128948 3.408863 3.680040 4.232355 3.680172 9 H 2.128956 2.686585 2.445650 3.680122 3.029440 10 C 1.509344 2.464773 3.408884 2.686680 2.686178 11 H 2.128977 2.686216 3.680115 2.445792 3.028133 12 H 2.128955 3.408879 4.232354 3.680213 3.680061 13 H 2.128959 2.686636 3.680162 3.029539 2.445703 14 C 1.509344 2.464732 2.686592 2.686154 3.408849 15 H 2.128960 2.686256 2.445779 3.028256 3.680117 16 H 2.128977 3.408863 3.680204 3.679992 4.232355 17 H 2.128949 2.686442 3.029230 2.445504 3.680012 6 7 8 9 10 6 C 0.000000 7 H 1.090269 0.000000 8 H 1.090267 1.786650 0.000000 9 H 1.090266 1.786669 1.786662 0.000000 10 C 2.464734 2.686596 2.686155 3.408849 0.000000 11 H 3.408862 3.680154 3.680042 4.232350 1.090265 12 H 2.686565 3.029383 2.445637 3.680112 1.090268 13 H 2.686148 2.445664 3.028116 3.680030 1.090268 14 C 2.464740 3.408878 2.686563 2.686159 2.464768 15 H 2.686473 3.680069 3.029219 2.445537 3.408876 16 H 2.686308 3.680165 2.445797 3.028326 2.686511 17 H 3.408849 4.232360 3.680170 3.679972 2.686317 11 12 13 14 15 11 H 0.000000 12 H 1.786669 0.000000 13 H 1.786661 1.786651 0.000000 14 C 2.686649 2.686197 3.408876 0.000000 15 H 3.680251 3.680012 4.232348 1.090268 0.000000 16 H 3.029292 2.445592 3.680083 1.090266 1.786670 17 H 2.445874 3.028359 3.680165 1.090266 1.786654 16 17 16 H 0.000000 17 H 1.786662 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000005 0.000009 -0.000005 2 6 0 0.987842 0.926861 0.665757 3 1 0 1.777316 0.330936 1.124331 4 1 0 1.411223 1.591656 -0.087558 5 1 0 0.468167 1.508342 1.427660 6 6 0 -0.594061 -0.927452 1.032000 7 1 0 -1.101074 -0.332005 1.791649 8 1 0 -1.305835 -1.591857 0.541463 9 1 0 0.207869 -1.509311 1.487004 10 6 0 -1.100030 0.812153 -0.639132 11 1 0 -0.660885 1.478519 -1.381956 12 1 0 -1.807338 0.134005 -1.117163 13 1 0 -1.603771 1.393794 0.133281 14 6 0 0.706250 -0.811564 -1.058623 15 1 0 1.498305 -1.393836 -0.587144 16 1 0 -0.015208 -1.477309 -1.532925 17 1 0 1.131250 -0.132986 -1.798615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177844 4.6176867 4.6176587 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64881 -10.41437 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19651 -0.92556 -0.92555 -0.92555 -0.80744 Alpha occ. eigenvalues -- -0.69897 -0.69896 -0.69896 -0.62245 -0.62244 Alpha occ. eigenvalues -- -0.58031 -0.58031 -0.58031 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06861 -0.06665 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01167 -0.01167 Alpha virt. eigenvalues -- -0.00426 -0.00425 -0.00425 0.03884 0.03884 Alpha virt. eigenvalues -- 0.03884 0.29166 0.29167 0.29167 0.29683 Alpha virt. eigenvalues -- 0.29684 0.37135 0.44844 0.44844 0.44845 Alpha virt. eigenvalues -- 0.54822 0.54822 0.54822 0.62479 0.62480 Alpha virt. eigenvalues -- 0.62480 0.67850 0.67852 0.67852 0.67961 Alpha virt. eigenvalues -- 0.73000 0.73115 0.73115 0.73116 0.73819 Alpha virt. eigenvalues -- 0.73819 0.77908 0.77908 0.77908 1.03589 Alpha virt. eigenvalues -- 1.03590 1.27495 1.27497 1.27497 1.30288 Alpha virt. eigenvalues -- 1.30289 1.30289 1.58822 1.61885 1.61885 Alpha virt. eigenvalues -- 1.61886 1.63897 1.63898 1.69278 1.69278 Alpha virt. eigenvalues -- 1.69279 1.82220 1.82222 1.82222 1.83658 Alpha virt. eigenvalues -- 1.86848 1.86848 1.86849 1.90600 1.91308 Alpha virt. eigenvalues -- 1.91309 1.91310 1.92358 1.92359 2.10490 Alpha virt. eigenvalues -- 2.10491 2.10491 2.21811 2.21811 2.21812 Alpha virt. eigenvalues -- 2.40708 2.40709 2.44135 2.44136 2.44136 Alpha virt. eigenvalues -- 2.47235 2.47833 2.47833 2.47834 2.66389 Alpha virt. eigenvalues -- 2.66390 2.66390 2.71252 2.71253 2.75264 Alpha virt. eigenvalues -- 2.75264 2.75265 2.95954 3.03733 3.03733 Alpha virt. eigenvalues -- 3.03734 3.20506 3.20506 3.20507 3.23308 Alpha virt. eigenvalues -- 3.23308 3.23308 3.32440 3.32440 3.96336 Alpha virt. eigenvalues -- 4.31133 4.33174 4.33174 4.33176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780231 0.240684 -0.028839 -0.028838 -0.028840 0.240692 2 C 0.240684 4.928808 0.390106 0.390105 0.390106 -0.045936 3 H -0.028839 0.390106 0.499914 -0.023036 -0.023034 -0.002990 4 H -0.028838 0.390105 -0.023036 0.499913 -0.023033 0.003863 5 H -0.028840 0.390106 -0.023034 -0.023033 0.499912 -0.002992 6 C 0.240692 -0.045936 -0.002990 0.003863 -0.002992 4.928818 7 H -0.028838 -0.002989 -0.000390 0.000011 0.003155 0.390105 8 H -0.028840 0.003863 0.000011 -0.000192 0.000010 0.390106 9 H -0.028840 -0.002993 0.003156 0.000010 -0.000388 0.390105 10 C 0.240694 -0.045935 0.003863 -0.002992 -0.002989 -0.045942 11 H -0.028839 -0.002988 0.000011 0.003155 -0.000390 0.003863 12 H -0.028839 0.003863 -0.000192 0.000010 0.000011 -0.002993 13 H -0.028839 -0.002993 0.000010 -0.000388 0.003156 -0.002989 14 C 0.240692 -0.045941 -0.002992 -0.002991 0.003863 -0.045939 15 H -0.028840 -0.002989 0.003155 -0.000390 0.000011 -0.002994 16 H -0.028838 0.003863 0.000010 0.000011 -0.000192 -0.002989 17 H -0.028841 -0.002994 -0.000388 0.003157 0.000010 0.003863 7 8 9 10 11 12 1 N -0.028838 -0.028840 -0.028840 0.240694 -0.028839 -0.028839 2 C -0.002989 0.003863 -0.002993 -0.045935 -0.002988 0.003863 3 H -0.000390 0.000011 0.003156 0.003863 0.000011 -0.000192 4 H 0.000011 -0.000192 0.000010 -0.002992 0.003155 0.000010 5 H 0.003155 0.000010 -0.000388 -0.002989 -0.000390 0.000011 6 C 0.390105 0.390106 0.390105 -0.045942 0.003863 -0.002993 7 H 0.499907 -0.023035 -0.023033 -0.002993 0.000010 -0.000388 8 H -0.023035 0.499913 -0.023033 -0.002990 0.000011 0.003156 9 H -0.023033 -0.023033 0.499911 0.003863 -0.000192 0.000010 10 C -0.002993 -0.002990 0.003863 4.928819 0.390106 0.390105 11 H 0.000010 0.000011 -0.000192 0.390106 0.499903 -0.023033 12 H -0.000388 0.003156 0.000010 0.390105 -0.023033 0.499910 13 H 0.003156 -0.000390 0.000011 0.390105 -0.023034 -0.023035 14 C 0.003863 -0.002992 -0.002990 -0.045936 -0.002991 -0.002990 15 H 0.000010 -0.000388 0.003157 0.003863 0.000010 0.000011 16 H 0.000010 0.003155 -0.000389 -0.002993 -0.000388 0.003157 17 H -0.000192 0.000010 0.000011 -0.002989 0.003155 -0.000389 13 14 15 16 17 1 N -0.028839 0.240692 -0.028840 -0.028838 -0.028841 2 C -0.002993 -0.045941 -0.002989 0.003863 -0.002994 3 H 0.000010 -0.002992 0.003155 0.000010 -0.000388 4 H -0.000388 -0.002991 -0.000390 0.000011 0.003157 5 H 0.003156 0.003863 0.000011 -0.000192 0.000010 6 C -0.002989 -0.045939 -0.002994 -0.002989 0.003863 7 H 0.003156 0.003863 0.000010 0.000010 -0.000192 8 H -0.000390 -0.002992 -0.000388 0.003155 0.000010 9 H 0.000011 -0.002990 0.003157 -0.000389 0.000011 10 C 0.390105 -0.045936 0.003863 -0.002993 -0.002989 11 H -0.023034 -0.002991 0.000010 -0.000388 0.003155 12 H -0.023035 -0.002990 0.000011 0.003157 -0.000389 13 H 0.499910 0.003863 -0.000192 0.000010 0.000010 14 C 0.003863 4.928839 0.390105 0.390105 0.390105 15 H -0.000192 0.390105 0.499907 -0.023033 -0.023034 16 H 0.000010 0.390105 -0.023033 0.499901 -0.023032 17 H 0.000010 0.390105 -0.023034 -0.023032 0.499907 Mulliken charges: 1 1 N -0.396918 2 C -0.195640 3 H 0.181625 4 H 0.181625 5 H 0.181625 6 C -0.195651 7 H 0.181630 8 H 0.181625 9 H 0.181627 10 C -0.195659 11 H 0.181632 12 H 0.181627 13 H 0.181629 14 C -0.195672 15 H 0.181632 16 H 0.181632 17 H 0.181631 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.396918 2 C 0.349236 6 C 0.349230 10 C 0.349229 14 C 0.349223 Electronic spatial extent (au): = 447.1087 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8382 YY= -25.8386 ZZ= -25.8387 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0003 YY= -0.0001 ZZ= -0.0002 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0838 YYY= 0.0000 ZZZ= -0.0197 XYY= 0.0291 XXY= 0.4301 XXZ= -0.1071 XZZ= 0.0545 YZZ= -0.4298 YYZ= 0.1267 XYZ= 0.8761 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -179.0917 YYYY= -180.9238 ZZZZ= -179.2341 XXXY= -1.1569 XXXZ= 3.7472 YYYX= 1.2176 YYYZ= -0.2898 ZZZX= -3.7850 ZZZY= 0.0212 XXYY= -54.1406 XXZZ= -55.8280 YYZZ= -53.9900 XXYZ= 0.2685 YYXZ= 0.0374 ZZXY= -0.0606 N-N= 2.130921905934D+02 E-N=-9.116440665549D+02 KE= 2.120109315586D+02 1\1\GINC-CX1-29-15-1\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\13 -Dec-2014\0\\# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine scf=conver=9\\[N(CH3)4]+\\1,1\N,-0.5572884159,0.3250824142,0.0 000034784\C,-0.0541449089,1.0366201551,1.2323571111\H,1.0360675529,1.0 305667942,1.2231226647\H,-0.4221914628,2.0628417134,1.2225047386\H,-0. 4232400023,0.5157347744,2.1161703039\C,-0.0543205483,-1.0979928825,0.0 001004802\H,-0.4226549758,-1.6025870147,0.8936330675\H,-0.4232787569,- 1.602863251,-0.8930168938\H,1.0358905946,-1.087090451,-0.000287853\C,- 2.0666321838,0.3252133269,-0.0000797574\H,-2.4195923737,1.3567641699,0 .0003169562\H,-2.4196449621,-0.1901835057,-0.8936297654\H,-2.419748830 3,-0.1908908742,0.8930206899\C,-0.0540125168,1.0364736839,-1.232374859 8\H,1.0361981526,1.0310372208,-1.2226563898\H,-0.422434544,0.515103659 9,-2.1161843033\H,-0.4226552986,2.0624829365,-1.2229995862\\Version=ES 64L-G09RevD.01\State=1-A\HF=-214.181274\RMSD=8.806e-10\RMSF=4.571e-05\ Dipole=-0.0000111,0.0000012,-0.0000065\Quadrupole=0.000046,0.000075,-0 .000121,0.0001777,0.0000019,0.0000276\PG=C01 [X(C4H12N1)]\\@ WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL Job cpu time: 0 days 0 hours 6 minutes 35.1 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sat Dec 13 12:03:25 2014.