Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/105732/Gau-32712.inp" -scrdir="/home/scan-user-1/run/105732/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 32713. 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 10-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8793736.cx1b/rwf ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=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]+ Optimisation+frequency --------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.29161 0.4628 1.2574 H -0.64667 1.47217 1.25643 H -0.64988 -0.04047 2.13105 H 0.77839 0.46109 1.25838 C -2.34495 -0.26314 0. H -2.70161 0.74567 0.00038 H -2.70163 -0.76721 -0.87384 H -2.70163 -0.76786 0.87346 C -0.29161 0.4628 -1.2574 H 0.77839 0.46301 -1.25728 H -0.64808 -0.04175 -2.13106 H -0.64847 1.47153 -1.25753 C -0.29164 -1.71509 0. H -0.64815 -2.21943 0.87375 H -0.64847 -2.21955 -0.87355 H 0.77836 -1.7151 -0.0002 N -0.80495 -0.26316 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4713 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -60.1111 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 59.8889 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 179.8889 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 59.8889 estimate D2E/DX2 ! ! D5 D(3,1,17,9) 179.8889 estimate D2E/DX2 ! ! D6 D(3,1,17,13) -60.1111 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 179.8889 estimate D2E/DX2 ! ! D8 D(4,1,17,9) -60.1111 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 59.8889 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9786 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.0214 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 179.9786 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9786 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 59.9786 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0214 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0214 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 179.9786 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 59.9786 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9855 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9855 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0145 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.9855 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0145 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9855 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0145 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.9855 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9855 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 59.9887 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -60.0112 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 179.9888 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 179.9888 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 59.9888 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0112 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -60.0112 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 179.9888 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.9888 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.291611 0.462798 1.257405 2 1 0 -0.646668 1.472171 1.256427 3 1 0 -0.649880 -0.040470 2.131055 4 1 0 0.778387 0.461092 1.258384 5 6 0 -2.344954 -0.263139 0.000000 6 1 0 -2.701607 0.745671 0.000377 7 1 0 -2.701626 -0.767211 -0.873840 8 1 0 -2.701627 -0.767864 0.873463 9 6 0 -0.291611 0.462798 -1.257405 10 1 0 0.778389 0.463006 -1.257277 11 1 0 -0.648076 -0.041748 -2.131056 12 1 0 -0.648474 1.471535 -1.257533 13 6 0 -0.291638 -1.715090 0.000000 14 1 0 -0.648149 -2.219431 0.873750 15 1 0 -0.648472 -2.219545 -0.873553 16 1 0 0.778362 -1.715103 -0.000198 17 7 0 -0.804954 -0.263158 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 2.733878 2.732078 3.444313 0.000000 6 H 2.732804 2.515600 3.060619 3.711324 1.070000 7 H 3.444314 3.711567 3.710418 4.262112 1.070000 8 H 2.733151 3.063866 2.514021 3.710659 1.070000 9 C 2.514810 2.732078 3.444314 2.733879 2.514809 10 H 2.732860 3.060704 3.711365 2.515661 3.444314 11 H 3.444314 3.710390 4.262111 3.711596 2.733095 12 H 2.733096 2.513961 3.710618 3.063783 2.732860 13 C 2.514809 3.444313 2.733877 2.732078 2.514810 14 H 2.732886 3.711384 2.515689 3.060743 2.733069 15 H 3.444314 4.262111 3.711608 3.710377 2.732887 16 H 2.733069 3.710598 3.063741 2.513932 3.444314 17 N 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.733151 2.732804 3.444314 0.000000 10 H 3.711060 3.710925 4.262112 1.070000 0.000000 11 H 3.062683 2.514748 3.710990 1.070000 1.747303 12 H 2.514870 3.061803 3.710995 1.070000 1.747303 13 C 3.444314 2.733151 2.732805 2.514809 2.733095 14 H 3.710971 3.062643 2.514720 3.444314 3.711032 15 H 3.711014 2.514899 3.061843 2.733068 3.062558 16 H 4.262112 3.711074 3.710912 2.732886 2.514838 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 2.732860 3.444314 0.000000 14 H 3.710952 4.262112 1.070000 0.000000 15 H 2.514780 3.710999 1.070000 1.747303 0.000000 16 H 3.061927 3.710986 1.070000 1.747303 1.747303 17 N 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 N 2.148263 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.882861 -0.185754 -1.248060 2 1 0 -1.670613 0.538303 -1.238675 3 1 0 -0.288492 -0.054770 -2.128099 4 1 0 -1.302893 -1.169858 -1.244563 5 6 0 0.606759 1.415416 -0.006465 6 1 0 -0.179861 2.140720 0.001553 7 1 0 1.219877 1.544607 0.860884 8 1 0 1.201839 1.544359 -0.886325 9 6 0 -0.856036 -0.185767 1.266607 10 1 0 -1.277819 -1.169118 1.270974 11 1 0 -0.242565 -0.056954 2.133764 12 1 0 -1.642500 0.539700 1.275129 13 6 0 1.132138 -1.043896 -0.012082 14 1 0 1.726798 -0.914950 -0.892225 15 1 0 1.745669 -0.914707 0.854976 16 1 0 0.710561 -2.027334 -0.007392 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684125 4.4684121 4.4684107 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 210.8242939052 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.41D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -214.175558903 A.U. after 13 cycles NFock= 13 Conv=0.14D-09 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64892 -10.40918 -10.40918 -10.40918 -10.40916 Alpha occ. eigenvalues -- -1.17609 -0.92245 -0.92245 -0.92245 -0.81420 Alpha occ. eigenvalues -- -0.69461 -0.69461 -0.69461 -0.62283 -0.62283 Alpha occ. eigenvalues -- -0.58494 -0.58494 -0.58494 -0.57750 -0.57750 Alpha occ. eigenvalues -- -0.57750 Alpha virt. eigenvalues -- -0.13305 -0.07642 -0.06503 -0.06503 -0.06503 Alpha virt. eigenvalues -- -0.02728 -0.02728 -0.02728 -0.00421 -0.00421 Alpha virt. eigenvalues -- -0.00224 -0.00224 -0.00224 0.04390 0.04390 Alpha virt. eigenvalues -- 0.04390 0.28362 0.28362 0.28362 0.29126 Alpha virt. eigenvalues -- 0.29126 0.35879 0.45574 0.45574 0.45574 Alpha virt. eigenvalues -- 0.55071 0.55071 0.55071 0.63064 0.63064 Alpha virt. eigenvalues -- 0.63064 0.67941 0.67941 0.67941 0.68891 Alpha virt. eigenvalues -- 0.73890 0.74434 0.74434 0.74434 0.75233 Alpha virt. eigenvalues -- 0.75233 0.79521 0.79521 0.79521 1.04327 Alpha virt. eigenvalues -- 1.04327 1.25415 1.25415 1.25415 1.28720 Alpha virt. eigenvalues -- 1.28720 1.28720 1.56840 1.58956 1.58956 Alpha virt. eigenvalues -- 1.58956 1.63148 1.63148 1.66321 1.66322 Alpha virt. eigenvalues -- 1.66322 1.84098 1.84098 1.84098 1.84821 Alpha virt. eigenvalues -- 1.89539 1.89539 1.89539 1.89767 1.94452 Alpha virt. eigenvalues -- 1.94453 1.95061 1.95061 1.95061 2.12428 Alpha virt. eigenvalues -- 2.12428 2.12428 2.22158 2.22158 2.22158 Alpha virt. eigenvalues -- 2.40682 2.40682 2.44533 2.44533 2.44533 Alpha virt. eigenvalues -- 2.50330 2.51642 2.51642 2.51642 2.70666 Alpha virt. eigenvalues -- 2.70666 2.70666 2.72968 2.72968 2.77139 Alpha virt. eigenvalues -- 2.77139 2.77139 3.01245 3.08818 3.08818 Alpha virt. eigenvalues -- 3.08818 3.25135 3.25135 3.25135 3.26952 Alpha virt. eigenvalues -- 3.26952 3.26952 3.35691 3.35691 3.92047 Alpha virt. eigenvalues -- 4.28930 4.32960 4.32960 4.32961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904609 0.392626 0.392625 0.392625 -0.041133 -0.002397 2 H 0.392626 0.496424 -0.024313 -0.024313 -0.002403 0.002699 3 H 0.392625 -0.024313 0.496426 -0.024315 -0.002405 -0.000332 4 H 0.392625 -0.024313 -0.024315 0.496427 0.003393 0.000004 5 C -0.041133 -0.002403 -0.002405 0.003393 4.904599 0.392626 6 H -0.002397 0.002699 -0.000332 0.000004 0.392626 0.496429 7 H 0.003393 0.000003 0.000004 -0.000165 0.392626 -0.024315 8 H -0.002411 -0.000328 0.002707 0.000004 0.392625 -0.024314 9 C -0.041133 -0.002406 0.003393 -0.002402 -0.041132 -0.002405 10 H -0.002396 -0.000332 0.000004 0.002698 0.003393 0.000004 11 H 0.003393 0.000004 -0.000165 0.000003 -0.002406 -0.000330 12 H -0.002411 0.002708 0.000004 -0.000329 -0.002403 0.002703 13 C -0.041131 0.003393 -0.002402 -0.002406 -0.041132 0.003393 14 H -0.002397 0.000004 0.002698 -0.000332 -0.002405 0.000004 15 H 0.003393 -0.000165 0.000003 0.000004 -0.002402 0.000004 16 H -0.002411 0.000004 -0.000329 0.002708 0.003393 -0.000165 17 N 0.240170 -0.026902 -0.026904 -0.026904 0.240168 -0.026906 7 8 9 10 11 12 1 C 0.003393 -0.002411 -0.041133 -0.002396 0.003393 -0.002411 2 H 0.000003 -0.000328 -0.002406 -0.000332 0.000004 0.002708 3 H 0.000004 0.002707 0.003393 0.000004 -0.000165 0.000004 4 H -0.000165 0.000004 -0.002402 0.002698 0.000003 -0.000329 5 C 0.392626 0.392625 -0.041132 0.003393 -0.002406 -0.002403 6 H -0.024315 -0.024314 -0.002405 0.000004 -0.000330 0.002703 7 H 0.496428 -0.024313 -0.002402 0.000004 0.002703 -0.000331 8 H -0.024313 0.496428 0.003393 -0.000165 0.000004 0.000004 9 C -0.002402 0.003393 4.904610 0.392626 0.392625 0.392625 10 H 0.000004 -0.000165 0.392626 0.496426 -0.024316 -0.024313 11 H 0.002703 0.000004 0.392625 -0.024316 0.496427 -0.024312 12 H -0.000331 0.000004 0.392625 -0.024313 -0.024312 0.496425 13 C -0.002405 -0.002403 -0.041134 -0.002405 -0.002402 0.003393 14 H -0.000330 0.002703 0.003393 0.000004 0.000004 -0.000165 15 H 0.002702 -0.000331 -0.002406 -0.000330 0.002703 0.000004 16 H 0.000004 0.000004 -0.002403 0.002703 -0.000331 0.000004 17 N -0.026904 -0.026901 0.240169 -0.026906 -0.026904 -0.026900 13 14 15 16 17 1 C -0.041131 -0.002397 0.003393 -0.002411 0.240170 2 H 0.003393 0.000004 -0.000165 0.000004 -0.026902 3 H -0.002402 0.002698 0.000003 -0.000329 -0.026904 4 H -0.002406 -0.000332 0.000004 0.002708 -0.026904 5 C -0.041132 -0.002405 -0.002402 0.003393 0.240168 6 H 0.003393 0.000004 0.000004 -0.000165 -0.026906 7 H -0.002405 -0.000330 0.002702 0.000004 -0.026904 8 H -0.002403 0.002703 -0.000331 0.000004 -0.026901 9 C -0.041134 0.003393 -0.002406 -0.002403 0.240169 10 H -0.002405 0.000004 -0.000330 0.002703 -0.026906 11 H -0.002402 0.000004 0.002703 -0.000331 -0.026904 12 H 0.003393 -0.000165 0.000004 0.000004 -0.026900 13 C 4.904575 0.392627 0.392626 0.392626 0.240160 14 H 0.392627 0.496436 -0.024317 -0.024315 -0.026906 15 H 0.392626 -0.024317 0.496436 -0.024314 -0.026904 16 H 0.392626 -0.024315 -0.024314 0.496435 -0.026900 17 N 0.240160 -0.026906 -0.026904 -0.026900 6.781734 Mulliken charges: 1 1 C -0.195014 2 H 0.183298 3 H 0.183300 4 H 0.183300 5 C -0.195002 6 H 0.183299 7 H 0.183298 8 H 0.183296 9 C -0.195011 10 H 0.183302 11 H 0.183299 12 H 0.183296 13 C -0.194972 14 H 0.183293 15 H 0.183291 16 H 0.183288 17 N -0.419561 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354885 5 C 0.354889 9 C 0.354886 13 C 0.354900 17 N -0.419561 Electronic spatial extent (au): = 457.7302 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4229 YY= -25.4229 ZZ= -25.4229 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2435 YYY= 1.1475 ZZZ= 0.0605 XYY= 1.6329 XXY= -0.7475 XXZ= -0.0422 XZZ= -1.8767 YZZ= -0.3998 YYZ= -0.0182 XYZ= 0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -181.6043 YYYY= -172.4686 ZZZZ= -173.2870 XXXY= -3.8306 XXXZ= 0.1806 YYYX= 1.7812 YYYZ= -0.0130 ZZZX= -0.0910 ZZZY= -0.0716 XXYY= -55.6842 XXZZ= -54.8657 YYZZ= -64.0015 XXYZ= 0.0845 YYXZ= -0.0896 ZZXY= 2.0496 N-N= 2.108242939052D+02 E-N=-9.072956387592D+02 KE= 2.121355866905D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007598130 -0.010734581 -0.018603495 2 1 -0.006317889 0.013075757 -0.002807705 3 1 -0.006351305 -0.008946221 0.009921144 4 1 0.014435114 -0.001631440 -0.002786061 5 6 0.022786022 0.000003198 -0.000001452 6 1 -0.001763167 0.014688564 0.000005000 7 1 -0.001766269 -0.007338520 -0.012721226 8 1 -0.001766170 -0.007347948 0.012714898 9 6 -0.007594961 -0.010739629 0.018606650 10 1 0.014436337 -0.001610263 0.002798556 11 1 -0.006330613 -0.008960755 -0.009920601 12 1 -0.006338061 0.013069274 0.002794417 13 6 -0.007596515 0.021491895 0.000001117 14 1 -0.006332295 -0.004107478 0.012720648 15 1 -0.006339195 -0.004109246 -0.012715442 16 1 0.014430506 0.003234998 -0.000003491 17 7 0.000006591 -0.000037604 -0.000002957 ------------------------------------------------------------------- Cartesian Forces: Max 0.022786022 RMS 0.009602458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017511769 RMS 0.006967101 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=-1.21092778D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03879517 RMS(Int)= 0.00033584 Iteration 2 RMS(Cart)= 0.00044854 RMS(Int)= 0.00010720 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 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 -0.01748 0.00000 -0.05881 -0.05881 2.85137 R5 2.02201 0.01444 0.00000 0.03756 0.03756 2.05956 R6 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R7 2.02201 0.01443 0.00000 0.03755 0.03755 2.05956 R8 2.91018 -0.01749 0.00000 -0.05883 -0.05883 2.85135 R9 2.02201 0.01444 0.00000 0.03756 0.03756 2.05956 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 -0.05882 -0.05882 2.85136 R13 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R14 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R15 2.02201 0.01443 0.00000 0.03754 0.03754 2.05954 R16 2.91018 -0.01751 0.00000 -0.05890 -0.05890 2.85128 A1 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A2 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A3 1.91063 -0.00327 0.00000 -0.01898 -0.01917 1.89146 A4 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A5 1.91063 -0.00327 0.00000 -0.01898 -0.01917 1.89146 A6 1.91063 -0.00326 0.00000 -0.01896 -0.01916 1.89148 A7 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A8 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A9 1.91063 -0.00327 0.00000 -0.01902 -0.01921 1.89142 A10 1.91063 0.00327 0.00000 0.01898 0.01878 1.92941 A11 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A12 1.91063 -0.00326 0.00000 -0.01896 -0.01915 1.89148 A13 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A14 1.91063 0.00326 0.00000 0.01897 0.01877 1.92940 A15 1.91063 -0.00326 0.00000 -0.01896 -0.01916 1.89147 A16 1.91063 0.00327 0.00000 0.01897 0.01877 1.92940 A17 1.91063 -0.00327 0.00000 -0.01898 -0.01917 1.89146 A18 1.91063 -0.00326 0.00000 -0.01897 -0.01916 1.89147 A19 1.91063 0.00327 0.00000 0.01899 0.01879 1.92943 A20 1.91063 0.00327 0.00000 0.01900 0.01880 1.92943 A21 1.91063 -0.00327 0.00000 -0.01900 -0.01920 1.89144 A22 1.91063 0.00327 0.00000 0.01901 0.01880 1.92944 A23 1.91063 -0.00327 0.00000 -0.01900 -0.01920 1.89143 A24 1.91063 -0.00327 0.00000 -0.01900 -0.01919 1.89144 A25 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91060 A26 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91062 A27 1.91063 0.00000 0.00000 0.00002 0.00002 1.91066 A28 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91061 A29 1.91063 0.00000 0.00000 0.00003 0.00003 1.91067 A30 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 D1 -1.04914 0.00001 0.00000 0.00039 0.00039 -1.04874 D2 1.04526 0.00000 0.00000 0.00033 0.00033 1.04559 D3 3.13965 0.00000 0.00000 0.00036 0.00036 3.14001 D4 1.04526 0.00001 0.00000 0.00039 0.00039 1.04565 D5 3.13965 0.00000 0.00000 0.00033 0.00033 3.13998 D6 -1.04914 0.00000 0.00000 0.00035 0.00035 -1.04878 D7 3.13965 0.00001 0.00000 0.00039 0.00039 3.14004 D8 -1.04914 0.00000 0.00000 0.00033 0.00033 -1.04881 D9 1.04526 0.00000 0.00000 0.00035 0.00035 1.04561 D10 1.04682 0.00000 0.00000 -0.00003 -0.00003 1.04680 D11 -1.04757 0.00000 0.00000 0.00003 0.00003 -1.04754 D12 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D13 3.14122 0.00000 0.00000 -0.00004 -0.00004 3.14118 D14 1.04682 0.00000 0.00000 0.00001 0.00001 1.04684 D15 -1.04757 0.00000 0.00000 -0.00001 -0.00001 -1.04758 D16 -1.04757 0.00000 0.00000 -0.00002 -0.00002 -1.04759 D17 3.14122 0.00000 0.00000 0.00004 0.00004 3.14125 D18 1.04682 0.00000 0.00000 0.00001 0.00001 1.04683 D19 1.04694 0.00000 0.00000 0.00000 0.00000 1.04694 D20 3.14134 0.00000 0.00000 -0.00007 -0.00007 3.14127 D21 -1.04745 0.00000 0.00000 -0.00003 -0.00003 -1.04748 D22 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D23 -1.04745 0.00000 0.00000 -0.00007 -0.00007 -1.04752 D24 1.04694 0.00000 0.00000 -0.00003 -0.00003 1.04691 D25 -1.04745 0.00000 0.00000 -0.00001 -0.00001 -1.04746 D26 1.04694 0.00000 0.00000 -0.00007 -0.00007 1.04687 D27 3.14134 0.00000 0.00000 -0.00004 -0.00004 3.14130 D28 1.04700 0.00000 0.00000 -0.00005 -0.00005 1.04695 D29 -1.04739 0.00000 0.00000 -0.00005 -0.00005 -1.04744 D30 3.14140 0.00000 0.00000 -0.00005 -0.00005 3.14135 D31 3.14140 0.00000 0.00000 -0.00006 -0.00006 3.14134 D32 1.04700 0.00000 0.00000 -0.00006 -0.00006 1.04694 D33 -1.04739 0.00000 0.00000 -0.00006 -0.00006 -1.04745 D34 -1.04739 0.00000 0.00000 -0.00005 -0.00005 -1.04745 D35 3.14140 0.00000 0.00000 -0.00005 -0.00005 3.14135 D36 1.04700 0.00000 0.00000 -0.00005 -0.00005 1.04695 Item Value Threshold Converged? Maximum Force 0.017512 0.000450 NO RMS Force 0.006967 0.000300 NO Maximum Displacement 0.094921 0.001800 NO RMS Displacement 0.039163 0.001200 NO Predicted change in Energy=-6.293188D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.301997 0.448110 1.231991 2 1 0 -0.673716 1.472454 1.213048 3 1 0 -0.676439 -0.078521 2.109643 4 1 0 0.787673 0.436235 1.214758 5 6 0 -2.313809 -0.263111 -0.000020 6 1 0 -2.657230 0.771242 0.000355 7 1 0 -2.657367 -0.779904 -0.895961 8 1 0 -2.657394 -0.780566 0.895528 9 6 0 -0.301961 0.448089 -1.231982 10 1 0 0.787712 0.437883 -1.213746 11 1 0 -0.674797 -0.079673 -2.109637 12 1 0 -0.675254 1.471880 -1.214040 13 6 0 -0.302037 -1.685756 0.000013 14 1 0 -0.674942 -2.181909 0.895886 15 1 0 -0.675340 -2.182063 -0.895608 16 1 0 0.787627 -1.664873 -0.000227 17 7 0 -0.804941 -0.263203 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089869 0.000000 3 H 1.089871 1.791483 0.000000 4 H 1.089872 1.791483 1.791485 0.000000 5 C 2.463954 2.678362 2.676888 3.403522 0.000000 6 H 2.677398 2.428302 3.015746 3.668019 1.089874 7 H 3.403522 3.668229 3.667379 4.219293 1.089871 8 H 2.677824 3.018592 2.427163 3.667560 1.089870 9 C 2.463973 2.676883 3.403529 2.678429 2.463954 10 H 2.677536 3.015865 3.668150 2.428505 3.403521 11 H 3.403529 3.667334 4.219280 3.668321 2.677778 12 H 2.677777 2.427088 3.667507 3.018572 2.677480 13 C 2.463971 3.403511 2.678417 2.676923 2.463969 14 H 2.677509 3.668101 2.428466 3.015891 2.677745 15 H 3.403508 4.219233 3.668299 3.667361 2.677506 16 H 2.677749 3.667476 3.018535 2.427106 3.403504 17 N 1.508881 2.121606 2.121607 2.121620 1.508868 6 7 8 9 10 6 H 0.000000 7 H 1.791490 0.000000 8 H 1.791492 1.791489 0.000000 9 C 2.677755 2.677464 3.403522 0.000000 10 H 3.667805 3.667774 4.219290 1.089873 0.000000 11 H 3.017642 2.427739 3.667828 1.089870 1.791485 12 H 2.427731 3.016700 3.667788 1.089870 1.791485 13 C 3.403494 2.677856 2.677503 2.463961 2.677799 14 H 3.667771 3.017672 2.427731 3.403503 3.667863 15 H 3.667786 2.427856 3.016770 2.677734 3.017590 16 H 4.219205 3.667900 3.667771 2.677504 2.427800 17 N 2.121568 2.121605 2.121607 1.508875 2.121614 11 12 13 14 15 11 H 0.000000 12 H 1.791483 0.000000 13 C 2.677513 3.403509 0.000000 14 H 3.667774 4.219237 1.089869 0.000000 15 H 2.427738 3.667792 1.089868 1.791494 0.000000 16 H 3.016811 3.667775 1.089864 1.791495 1.791497 17 N 2.121600 2.121609 1.508830 2.121543 2.121540 16 17 16 H 0.000000 17 N 2.121544 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.288758 -0.111252 0.776792 2 1 0 -1.555186 0.879729 1.143926 3 1 0 -2.060929 -0.491940 0.108475 4 1 0 -1.130416 -0.797506 1.608539 5 6 0 -0.192428 0.944394 -1.160924 6 1 0 -0.476195 1.920015 -0.766632 7 1 0 0.747519 1.011749 -1.708446 8 1 0 -0.980048 0.546500 -1.800572 9 6 0 1.087515 0.527956 0.902907 10 1 0 1.211264 -0.166274 1.733903 11 1 0 2.008633 0.600822 0.324938 12 1 0 0.785442 1.509946 1.266590 13 6 0 0.393668 -1.361094 -0.518773 14 1 0 -0.402940 -1.725055 -1.167435 15 1 0 1.324768 -1.260139 -1.076155 16 1 0 0.528034 -2.027658 0.332956 17 7 0 0.000010 -0.000031 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6304012 4.6303768 4.6303479 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 213.3530050734 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.97D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.724334 0.248609 -0.638646 0.075276 Ang= 87.17 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) = -214.181107508 A.U. after 12 cycles NFock= 12 Conv=0.32D-09 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000853454 -0.001205858 -0.002082449 2 1 0.000637911 0.000331796 0.001254364 3 1 0.000651743 0.000909396 0.000918274 4 1 0.000104972 0.000730406 0.001243926 5 6 0.002546918 0.000007484 -0.000008388 6 1 -0.001393952 -0.000389599 -0.000003150 7 1 -0.001398584 0.000195003 0.000334962 8 1 -0.001391753 0.000193215 -0.000334309 9 6 -0.000833419 -0.001201299 0.002073098 10 1 0.000096810 0.000721287 -0.001246329 11 1 0.000648675 0.000914447 -0.000919112 12 1 0.000647998 0.000336794 -0.001252148 13 6 -0.000849751 0.002393718 -0.000001830 14 1 0.000649028 -0.001254153 -0.000335329 15 1 0.000650111 -0.001255544 0.000335766 16 1 0.000102435 -0.001449056 0.000001699 17 7 -0.000015685 0.000021963 0.000020953 ------------------------------------------------------------------- Cartesian Forces: Max 0.002546918 RMS 0.001000722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001659470 RMS 0.000899891 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.55D-03 DEPred=-6.29D-03 R= 8.82D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9558D-01 Trust test= 8.82D-01 RLast= 1.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04733 Eigenvalues --- 0.04733 0.04734 0.05919 0.05919 0.05919 Eigenvalues --- 0.05919 0.05919 0.05919 0.05919 0.05919 Eigenvalues --- 0.14384 0.14384 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17409 0.28519 Eigenvalues --- 0.28519 0.28519 0.30319 0.36401 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-2.42300888D-04 EMin= 2.29999808D-03 Quartic linear search produced a step of -0.07898. Iteration 1 RMS(Cart)= 0.00806565 RMS(Int)= 0.00002903 Iteration 2 RMS(Cart)= 0.00002566 RMS(Int)= 0.00001237 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05955 0.00007 -0.00297 0.00408 0.00111 2.06067 R2 2.05956 0.00008 -0.00297 0.00409 0.00112 2.06068 R3 2.05956 0.00008 -0.00297 0.00409 0.00113 2.06069 R4 2.85137 0.00163 0.00464 -0.00090 0.00374 2.85511 R5 2.05956 0.00007 -0.00297 0.00407 0.00111 2.06067 R6 2.05956 0.00007 -0.00297 0.00408 0.00111 2.06067 R7 2.05956 0.00007 -0.00297 0.00408 0.00112 2.06067 R8 2.85135 0.00164 0.00465 -0.00088 0.00376 2.85511 R9 2.05956 0.00007 -0.00297 0.00407 0.00110 2.06067 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 2.85136 0.00165 0.00465 -0.00085 0.00380 2.85516 R13 2.05955 0.00007 -0.00297 0.00408 0.00112 2.06067 R14 2.05955 0.00007 -0.00297 0.00408 0.00112 2.06067 R15 2.05954 0.00007 -0.00296 0.00408 0.00112 2.06066 R16 2.85128 0.00166 0.00465 -0.00082 0.00383 2.85511 A1 1.92940 -0.00149 -0.00148 -0.00655 -0.00805 1.92135 A2 1.92940 -0.00149 -0.00148 -0.00655 -0.00805 1.92135 A3 1.89146 0.00155 0.00151 0.00681 0.00830 1.89977 A4 1.92940 -0.00149 -0.00148 -0.00653 -0.00803 1.92137 A5 1.89146 0.00155 0.00151 0.00684 0.00834 1.89980 A6 1.89148 0.00155 0.00151 0.00681 0.00831 1.89978 A7 1.92941 -0.00149 -0.00148 -0.00656 -0.00807 1.92134 A8 1.92941 -0.00148 -0.00148 -0.00654 -0.00805 1.92137 A9 1.89142 0.00155 0.00152 0.00682 0.00832 1.89974 A10 1.92941 -0.00149 -0.00148 -0.00654 -0.00805 1.92137 A11 1.89147 0.00156 0.00151 0.00688 0.00837 1.89985 A12 1.89148 0.00154 0.00151 0.00679 0.00828 1.89976 A13 1.92940 -0.00149 -0.00148 -0.00655 -0.00805 1.92135 A14 1.92940 -0.00149 -0.00148 -0.00655 -0.00805 1.92135 A15 1.89147 0.00155 0.00151 0.00679 0.00828 1.89976 A16 1.92940 -0.00149 -0.00148 -0.00655 -0.00805 1.92135 A17 1.89146 0.00155 0.00151 0.00685 0.00834 1.89980 A18 1.89147 0.00156 0.00151 0.00685 0.00834 1.89981 A19 1.92943 -0.00149 -0.00148 -0.00657 -0.00808 1.92135 A20 1.92943 -0.00149 -0.00148 -0.00658 -0.00809 1.92134 A21 1.89144 0.00156 0.00152 0.00685 0.00834 1.89978 A22 1.92944 -0.00149 -0.00149 -0.00657 -0.00808 1.92136 A23 1.89143 0.00156 0.00152 0.00687 0.00836 1.89980 A24 1.89144 0.00156 0.00152 0.00686 0.00835 1.89980 A25 1.91060 0.00000 0.00000 0.00000 0.00001 1.91061 A26 1.91062 0.00000 0.00000 -0.00001 -0.00001 1.91061 A27 1.91066 0.00000 0.00000 -0.00001 -0.00001 1.91065 A28 1.91061 0.00000 0.00000 0.00003 0.00003 1.91063 A29 1.91067 0.00000 0.00000 0.00003 0.00002 1.91069 A30 1.91065 0.00000 0.00000 -0.00004 -0.00004 1.91061 D1 -1.04874 0.00001 -0.00003 0.00233 0.00230 -1.04644 D2 1.04559 0.00001 -0.00003 0.00236 0.00234 1.04793 D3 3.14001 0.00000 -0.00003 0.00230 0.00228 -3.14090 D4 1.04565 0.00001 -0.00003 0.00233 0.00230 1.04795 D5 3.13998 0.00001 -0.00003 0.00236 0.00233 -3.14087 D6 -1.04878 0.00000 -0.00003 0.00230 0.00227 -1.04651 D7 3.14004 0.00001 -0.00003 0.00235 0.00232 -3.14082 D8 -1.04881 0.00001 -0.00003 0.00238 0.00235 -1.04645 D9 1.04561 0.00000 -0.00003 0.00232 0.00229 1.04791 D10 1.04680 0.00000 0.00000 0.00012 0.00012 1.04692 D11 -1.04754 0.00000 0.00000 0.00011 0.00011 -1.04743 D12 3.14122 0.00000 0.00000 0.00013 0.00013 3.14135 D13 3.14118 0.00000 0.00000 0.00013 0.00013 3.14131 D14 1.04684 0.00000 0.00000 0.00012 0.00012 1.04696 D15 -1.04758 0.00000 0.00000 0.00014 0.00014 -1.04745 D16 -1.04759 0.00000 0.00000 0.00014 0.00014 -1.04745 D17 3.14125 0.00000 0.00000 0.00014 0.00013 3.14139 D18 1.04683 0.00000 0.00000 0.00015 0.00015 1.04698 D19 1.04694 0.00000 0.00000 -0.00022 -0.00022 1.04672 D20 3.14127 0.00000 0.00001 -0.00021 -0.00020 3.14107 D21 -1.04748 0.00000 0.00000 -0.00018 -0.00018 -1.04766 D22 3.14134 0.00000 0.00000 -0.00024 -0.00023 3.14110 D23 -1.04752 0.00000 0.00001 -0.00022 -0.00021 -1.04773 D24 1.04691 0.00000 0.00000 -0.00019 -0.00019 1.04672 D25 -1.04746 0.00000 0.00000 -0.00021 -0.00021 -1.04767 D26 1.04687 0.00000 0.00001 -0.00020 -0.00019 1.04668 D27 3.14130 0.00000 0.00000 -0.00017 -0.00017 3.14113 D28 1.04695 0.00000 0.00000 -0.00003 -0.00003 1.04692 D29 -1.04744 0.00000 0.00000 -0.00005 -0.00005 -1.04749 D30 3.14135 0.00000 0.00000 -0.00007 -0.00007 3.14128 D31 3.14134 0.00000 0.00000 -0.00003 -0.00003 3.14131 D32 1.04694 0.00000 0.00000 -0.00005 -0.00004 1.04690 D33 -1.04745 0.00000 0.00000 -0.00007 -0.00007 -1.04752 D34 -1.04745 0.00000 0.00000 -0.00002 -0.00002 -1.04746 D35 3.14135 0.00000 0.00000 -0.00004 -0.00003 3.14131 D36 1.04695 0.00000 0.00000 -0.00006 -0.00006 1.04690 Item Value Threshold Converged? Maximum Force 0.001659 0.000450 NO RMS Force 0.000900 0.000300 NO Maximum Displacement 0.021171 0.001800 NO RMS Displacement 0.008072 0.001200 NO Predicted change in Energy=-1.631307D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.301339 0.449024 1.233621 2 1 0 -0.670817 1.474932 1.223637 3 1 0 -0.669949 -0.073181 2.117105 4 1 0 0.789065 0.443575 1.223096 5 6 0 -2.315831 -0.262863 -0.000128 6 1 0 -2.667872 0.769208 0.000054 7 1 0 -2.668240 -0.778576 -0.893968 8 1 0 -2.668305 -0.778939 0.893477 9 6 0 -0.301079 0.448906 -1.233603 10 1 0 0.789313 0.443209 -1.222967 11 1 0 -0.669697 -0.073254 -2.117109 12 1 0 -0.670320 1.474903 -1.223713 13 6 0 -0.301578 -1.687720 0.000101 14 1 0 -0.670539 -2.191695 0.893958 15 1 0 -0.670866 -2.191951 -0.893475 16 1 0 0.788816 -1.676076 -0.000090 17 7 0 -0.804971 -0.263189 0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090459 0.000000 3 H 1.090465 1.787439 0.000000 4 H 1.090469 1.787443 1.787459 0.000000 5 C 2.467204 2.687676 2.688415 3.411115 0.000000 6 H 2.687877 2.446105 3.030382 3.681342 1.090460 7 H 3.411137 3.681338 3.682025 4.234215 1.090460 8 H 2.688144 3.029670 2.447199 3.681929 1.090460 9 C 2.467224 2.688394 3.411141 2.687715 2.467246 10 H 2.687821 3.030231 3.681329 2.446063 3.411127 11 H 3.411137 3.682046 4.234214 3.681314 2.688367 12 H 2.688321 2.447350 3.682069 3.029904 2.687880 13 C 2.467234 3.411120 2.687775 2.688426 2.467272 14 H 2.687950 3.681418 2.446260 3.030417 2.688265 15 H 3.411134 4.234169 3.681410 3.682019 2.688003 16 H 2.688221 3.681968 3.029816 2.447265 3.411159 17 N 1.510861 2.129868 2.129894 2.129887 1.510860 6 7 8 9 10 6 H 0.000000 7 H 1.787431 0.000000 8 H 1.787446 1.787446 0.000000 9 C 2.688162 2.688033 3.411134 0.000000 10 H 3.681601 3.681803 4.234159 1.090458 0.000000 11 H 3.030648 2.446983 3.681855 1.090465 1.787438 12 H 2.446595 3.029618 3.681609 1.090462 1.787434 13 C 3.411135 2.688307 2.688010 2.467225 2.688270 14 H 3.681759 3.030577 2.446824 3.411128 3.681746 15 H 3.681697 2.446862 3.029780 2.688225 3.030636 16 H 4.234159 3.681815 3.681712 2.687931 2.446793 17 N 2.129846 2.129926 2.129861 1.510885 2.129882 11 12 13 14 15 11 H 0.000000 12 H 1.787441 0.000000 13 C 2.687860 3.411140 0.000000 14 H 3.681619 4.234203 1.090460 0.000000 15 H 2.446663 3.681695 1.090459 1.787433 0.000000 16 H 3.029533 3.681712 1.090456 1.787429 1.787438 17 N 2.129916 2.129925 1.510858 2.129874 2.129886 16 17 16 H 0.000000 17 N 2.129884 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488717 -0.355153 1.384806 2 1 0 -1.298182 0.322777 1.657347 3 1 0 -0.848543 -1.384519 1.378236 4 1 0 0.338680 -0.252127 2.087602 5 6 0 -1.136752 -0.137117 -0.985765 6 1 0 -1.940403 0.539295 -0.692994 7 1 0 -0.773408 0.121567 -1.980836 8 1 0 -1.491706 -1.168110 -0.972996 9 6 0 0.503207 1.424589 -0.006525 10 1 0 1.322218 1.512178 0.708072 11 1 0 0.853568 1.669918 -1.009607 12 1 0 -0.314115 2.088264 0.277424 13 6 0 1.122264 -0.932311 -0.392516 14 1 0 0.748489 -1.956677 -0.384238 15 1 0 1.466811 -0.667469 -1.392639 16 1 0 1.936578 -0.825006 0.324753 17 7 0 0.000000 -0.000021 -0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6102655 4.6101684 4.6101220 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.9402890293 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.03D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.871093 0.208459 -0.242527 -0.372723 Ang= 58.83 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) = -214.181267724 A.U. after 10 cycles NFock= 10 Conv=0.50D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000224096 -0.000323204 -0.000554391 2 1 0.000103744 -0.000190081 0.000048790 3 1 0.000095723 0.000141266 -0.000146903 4 1 -0.000222241 0.000024685 0.000052187 5 6 0.000685835 -0.000003534 0.000002381 6 1 0.000013419 -0.000223354 -0.000000116 7 1 0.000024915 0.000106987 0.000194447 8 1 0.000016024 0.000110261 -0.000192862 9 6 -0.000231042 -0.000324767 0.000560214 10 1 -0.000213692 0.000027023 -0.000053752 11 1 0.000094683 0.000142016 0.000147458 12 1 0.000099489 -0.000195782 -0.000044703 13 6 -0.000232476 0.000643988 0.000005792 14 1 0.000094919 0.000052874 -0.000193938 15 1 0.000100820 0.000052939 0.000189890 16 1 -0.000212250 -0.000055854 0.000001346 17 7 0.000006225 0.000014535 -0.000015840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000685835 RMS 0.000220234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000746648 RMS 0.000185851 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= 4.16D-02 DXNew= 8.4853D-01 1.2486D-01 Trust test= 9.82D-01 RLast= 4.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04733 Eigenvalues --- 0.04734 0.04734 0.05830 0.05830 0.05830 Eigenvalues --- 0.05830 0.05830 0.05831 0.05831 0.05831 Eigenvalues --- 0.14384 0.14384 0.15092 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.28519 Eigenvalues --- 0.28519 0.28519 0.34500 0.37207 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.12236502D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99078 0.00922 Iteration 1 RMS(Cart)= 0.00104166 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06067 -0.00021 -0.00001 -0.00050 -0.00051 2.06016 R2 2.06068 -0.00022 -0.00001 -0.00051 -0.00052 2.06016 R3 2.06069 -0.00022 -0.00001 -0.00052 -0.00053 2.06016 R4 2.85511 -0.00074 -0.00003 -0.00243 -0.00247 2.85265 R5 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R6 2.06067 -0.00022 -0.00001 -0.00051 -0.00052 2.06015 R7 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R8 2.85511 -0.00074 -0.00003 -0.00245 -0.00248 2.85263 R9 2.06067 -0.00021 -0.00001 -0.00050 -0.00051 2.06016 R10 2.06068 -0.00022 -0.00001 -0.00051 -0.00052 2.06016 R11 2.06067 -0.00022 -0.00001 -0.00051 -0.00052 2.06016 R12 2.85516 -0.00075 -0.00004 -0.00247 -0.00250 2.85266 R13 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06016 R14 2.06067 -0.00021 -0.00001 -0.00050 -0.00051 2.06016 R15 2.06066 -0.00021 -0.00001 -0.00049 -0.00050 2.06016 R16 2.85511 -0.00074 -0.00004 -0.00243 -0.00247 2.85264 A1 1.92135 -0.00006 0.00007 -0.00070 -0.00062 1.92073 A2 1.92135 -0.00006 0.00007 -0.00072 -0.00064 1.92071 A3 1.89977 0.00006 -0.00008 0.00076 0.00069 1.90045 A4 1.92137 -0.00006 0.00007 -0.00072 -0.00064 1.92073 A5 1.89980 0.00005 -0.00008 0.00070 0.00062 1.90042 A6 1.89978 0.00006 -0.00008 0.00072 0.00064 1.90043 A7 1.92134 -0.00005 0.00007 -0.00069 -0.00061 1.92073 A8 1.92137 -0.00006 0.00007 -0.00071 -0.00063 1.92073 A9 1.89974 0.00007 -0.00008 0.00080 0.00072 1.90046 A10 1.92137 -0.00006 0.00007 -0.00073 -0.00066 1.92071 A11 1.89985 0.00005 -0.00008 0.00065 0.00057 1.90042 A12 1.89976 0.00006 -0.00008 0.00074 0.00066 1.90042 A13 1.92135 -0.00006 0.00007 -0.00070 -0.00062 1.92073 A14 1.92135 -0.00006 0.00007 -0.00070 -0.00062 1.92073 A15 1.89976 0.00006 -0.00008 0.00078 0.00070 1.90046 A16 1.92135 -0.00005 0.00007 -0.00071 -0.00064 1.92071 A17 1.89980 0.00005 -0.00008 0.00069 0.00062 1.90042 A18 1.89981 0.00005 -0.00008 0.00068 0.00061 1.90042 A19 1.92135 -0.00006 0.00007 -0.00072 -0.00065 1.92070 A20 1.92134 -0.00005 0.00007 -0.00070 -0.00062 1.92072 A21 1.89978 0.00006 -0.00008 0.00073 0.00065 1.90043 A22 1.92136 -0.00006 0.00007 -0.00072 -0.00064 1.92072 A23 1.89980 0.00006 -0.00008 0.00074 0.00066 1.90045 A24 1.89980 0.00006 -0.00008 0.00072 0.00064 1.90044 A25 1.91061 0.00000 0.00000 0.00003 0.00003 1.91064 A26 1.91061 0.00000 0.00000 0.00005 0.00005 1.91065 A27 1.91065 0.00000 0.00000 -0.00002 -0.00002 1.91062 A28 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A29 1.91069 -0.00001 0.00000 -0.00009 -0.00009 1.91060 A30 1.91061 0.00000 0.00000 0.00003 0.00003 1.91064 D1 -1.04644 -0.00001 -0.00002 -0.00119 -0.00122 -1.04766 D2 1.04793 0.00000 -0.00002 -0.00114 -0.00116 1.04676 D3 -3.14090 0.00000 -0.00002 -0.00109 -0.00111 3.14118 D4 1.04795 0.00000 -0.00002 -0.00118 -0.00120 1.04675 D5 -3.14087 0.00000 -0.00002 -0.00112 -0.00115 3.14117 D6 -1.04651 0.00000 -0.00002 -0.00107 -0.00109 -1.04760 D7 -3.14082 -0.00001 -0.00002 -0.00120 -0.00123 3.14114 D8 -1.04645 0.00000 -0.00002 -0.00115 -0.00118 -1.04763 D9 1.04791 0.00000 -0.00002 -0.00110 -0.00112 1.04679 D10 1.04692 0.00000 0.00000 0.00040 0.00040 1.04732 D11 -1.04743 0.00000 0.00000 0.00032 0.00032 -1.04711 D12 3.14135 0.00000 0.00000 0.00033 0.00033 -3.14150 D13 3.14131 0.00000 0.00000 0.00042 0.00042 -3.14146 D14 1.04696 0.00000 0.00000 0.00034 0.00034 1.04730 D15 -1.04745 0.00000 0.00000 0.00035 0.00035 -1.04709 D16 -1.04745 0.00000 0.00000 0.00035 0.00035 -1.04710 D17 3.14139 0.00000 0.00000 0.00027 0.00027 -3.14153 D18 1.04698 0.00000 0.00000 0.00028 0.00028 1.04727 D19 1.04672 0.00000 0.00000 0.00099 0.00099 1.04771 D20 3.14107 0.00001 0.00000 0.00105 0.00105 -3.14106 D21 -1.04766 0.00000 0.00000 0.00096 0.00096 -1.04670 D22 3.14110 0.00000 0.00000 0.00101 0.00102 -3.14107 D23 -1.04773 0.00001 0.00000 0.00108 0.00108 -1.04665 D24 1.04672 0.00000 0.00000 0.00099 0.00099 1.04771 D25 -1.04767 0.00000 0.00000 0.00096 0.00097 -1.04670 D26 1.04668 0.00000 0.00000 0.00103 0.00103 1.04771 D27 3.14113 0.00000 0.00000 0.00094 0.00094 -3.14111 D28 1.04692 0.00000 0.00000 0.00068 0.00068 1.04761 D29 -1.04749 0.00000 0.00000 0.00072 0.00072 -1.04677 D30 3.14128 0.00000 0.00000 0.00075 0.00075 -3.14116 D31 3.14131 0.00000 0.00000 0.00068 0.00068 -3.14120 D32 1.04690 0.00000 0.00000 0.00071 0.00071 1.04761 D33 -1.04752 0.00000 0.00000 0.00074 0.00074 -1.04678 D34 -1.04746 0.00000 0.00000 0.00067 0.00067 -1.04679 D35 3.14131 0.00000 0.00000 0.00070 0.00070 -3.14117 D36 1.04690 0.00000 0.00000 0.00073 0.00073 1.04763 Item Value Threshold Converged? Maximum Force 0.000747 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.002531 0.001800 NO RMS Displacement 0.001042 0.001200 YES Predicted change in Energy=-4.808995D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.301770 0.448471 1.232547 2 1 0 -0.669946 1.474562 1.222670 3 1 0 -0.670830 -0.072548 2.116204 4 1 0 0.788363 0.442452 1.223185 5 6 0 -2.314491 -0.263072 -0.000061 6 1 0 -2.667366 0.768429 -0.000212 7 1 0 -2.667359 -0.778939 -0.893298 8 1 0 -2.667427 -0.778704 0.893291 9 6 0 -0.301671 0.448391 -1.232570 10 1 0 0.788461 0.442324 -1.223193 11 1 0 -0.670744 -0.072630 -2.116219 12 1 0 -0.669817 1.474492 -1.222727 13 6 0 -0.301870 -1.686397 0.000079 14 1 0 -0.670927 -2.191078 0.893169 15 1 0 -0.670135 -2.190932 -0.893420 16 1 0 0.788265 -1.675369 0.000560 17 7 0 -0.804945 -0.263139 -0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090190 0.000000 3 H 1.090190 1.786604 0.000000 4 H 1.090190 1.786593 1.786603 0.000000 5 C 2.465089 2.686815 2.686354 3.409076 0.000000 6 H 2.686654 2.446171 3.028632 3.680356 1.090190 7 H 3.409071 3.680387 3.679975 4.232412 1.090187 8 H 2.686519 3.029130 2.445520 3.680018 1.090191 9 C 2.465117 2.686421 3.409097 2.686809 2.465097 10 H 2.686876 3.028979 3.680516 2.446378 3.409098 11 H 3.409095 3.679944 4.232424 3.680479 2.686317 12 H 2.686364 2.445398 3.679918 3.028842 2.686819 13 C 2.465083 3.409086 2.686749 2.686372 2.465055 14 H 2.686758 3.680420 2.446218 3.028847 2.686330 15 H 3.409088 4.232457 3.680406 3.679939 2.686753 16 H 2.686385 3.679946 3.028852 2.445400 3.409058 17 N 1.509555 2.129029 2.129003 2.129009 1.509547 6 7 8 9 10 6 H 0.000000 7 H 1.786603 0.000000 8 H 1.786608 1.786589 0.000000 9 C 2.686566 2.686620 3.409083 0.000000 10 H 3.680321 3.680083 4.232443 1.090190 0.000000 11 H 3.028426 2.445584 3.680005 1.090190 1.786604 12 H 2.446072 3.029299 3.680335 1.090189 1.786602 13 C 3.409067 2.686473 2.686557 2.465105 2.686386 14 H 3.680024 3.028422 2.445570 3.409092 3.680164 15 H 3.680294 2.445941 3.029175 2.686413 3.028249 16 H 4.232438 3.680204 3.680052 2.686806 2.445852 17 N 2.129024 2.128993 2.128996 1.509561 2.129039 11 12 13 14 15 11 H 0.000000 12 H 1.786593 0.000000 13 C 2.686826 3.409085 0.000000 14 H 3.680250 4.232425 1.090190 0.000000 15 H 2.445904 3.680187 1.090191 1.786590 0.000000 16 H 3.029560 3.680225 1.090191 1.786602 1.786599 17 N 2.129006 2.129007 1.509552 2.129007 2.129026 16 17 16 H 0.000000 17 N 2.129016 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584606 1.387185 -0.112821 2 1 0 -0.142354 1.887536 -0.974550 3 1 0 -1.664138 1.305785 -0.241274 4 1 0 -0.357336 1.941086 0.798252 5 6 0 -0.307810 -0.779414 -1.255579 6 1 0 0.132038 -0.262407 -2.108662 7 1 0 0.118189 -1.778730 -1.163929 8 1 0 -1.389563 -0.843763 -1.374685 9 6 0 1.495899 0.097296 0.177850 10 1 0 1.707329 0.660969 1.086741 11 1 0 1.907945 -0.908865 0.257687 12 1 0 1.921518 0.607986 -0.686184 13 6 0 -0.603483 -0.705064 1.190550 14 1 0 -1.682870 -0.770449 1.052125 15 1 0 -0.174781 -1.704785 1.263277 16 1 0 -0.376063 -0.134455 2.091217 17 7 0 0.000011 0.000011 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168441 4.6168020 4.6167297 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 213.0768019561 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.626559 0.473614 0.418184 0.456329 Ang= 102.41 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) = -214.181273219 A.U. after 7 cycles NFock= 7 Conv=0.86D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017211 -0.000030388 -0.000051006 2 1 0.000004761 -0.000016698 0.000008081 3 1 0.000012769 0.000011626 -0.000012116 4 1 -0.000016632 0.000005154 0.000005986 5 6 0.000064627 0.000002222 0.000004019 6 1 0.000004186 -0.000018890 -0.000001485 7 1 -0.000003036 0.000010850 0.000015478 8 1 -0.000000075 0.000010283 -0.000020407 9 6 -0.000025126 -0.000032013 0.000054745 10 1 -0.000018617 0.000003071 0.000000482 11 1 0.000013550 0.000012279 0.000015188 12 1 0.000007357 -0.000017175 -0.000005209 13 6 -0.000020332 0.000059916 0.000004117 14 1 0.000009209 0.000003868 -0.000016665 15 1 0.000009056 0.000004401 0.000017234 16 1 -0.000020458 -0.000004440 -0.000002125 17 7 -0.000004029 -0.000004068 -0.000016317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064627 RMS 0.000020733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076805 RMS 0.000017075 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= -5.49D-06 DEPred=-4.81D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 8.03D-03 DXNew= 8.4853D-01 2.4091D-02 Trust test= 1.14D+00 RLast= 8.03D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00233 0.04733 Eigenvalues --- 0.04734 0.04735 0.05823 0.05823 0.05823 Eigenvalues --- 0.05823 0.05824 0.05824 0.05824 0.05824 Eigenvalues --- 0.14379 0.14385 0.14599 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16011 0.28516 Eigenvalues --- 0.28519 0.28519 0.32957 0.36895 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.77358813D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09435 -0.09373 -0.00062 Iteration 1 RMS(Cart)= 0.00051225 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R2 2.06016 -0.00002 -0.00005 -0.00001 -0.00006 2.06011 R3 2.06016 -0.00002 -0.00005 0.00000 -0.00004 2.06012 R4 2.85265 -0.00006 -0.00023 0.00000 -0.00024 2.85241 R5 2.06016 -0.00002 -0.00005 -0.00001 -0.00005 2.06011 R6 2.06015 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R7 2.06016 -0.00002 -0.00005 -0.00001 -0.00006 2.06010 R8 2.85263 -0.00007 -0.00023 -0.00003 -0.00026 2.85237 R9 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R10 2.06016 -0.00002 -0.00005 -0.00001 -0.00006 2.06010 R11 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R12 2.85266 -0.00008 -0.00023 -0.00007 -0.00030 2.85236 R13 2.06016 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R14 2.06016 -0.00002 -0.00005 -0.00001 -0.00005 2.06011 R15 2.06016 -0.00002 -0.00005 -0.00001 -0.00006 2.06011 R16 2.85264 -0.00007 -0.00023 -0.00003 -0.00026 2.85238 A1 1.92073 -0.00001 -0.00006 -0.00002 -0.00008 1.92064 A2 1.92071 -0.00001 -0.00007 0.00000 -0.00007 1.92064 A3 1.90045 0.00001 0.00007 0.00001 0.00008 1.90053 A4 1.92073 -0.00001 -0.00007 -0.00002 -0.00009 1.92064 A5 1.90042 0.00001 0.00006 0.00001 0.00008 1.90049 A6 1.90043 0.00001 0.00007 0.00003 0.00009 1.90052 A7 1.92073 -0.00001 -0.00006 -0.00003 -0.00009 1.92064 A8 1.92073 0.00000 -0.00006 0.00000 -0.00006 1.92067 A9 1.90046 0.00000 0.00007 -0.00005 0.00002 1.90048 A10 1.92071 -0.00001 -0.00007 -0.00001 -0.00008 1.92063 A11 1.90042 0.00001 0.00006 0.00005 0.00011 1.90053 A12 1.90042 0.00001 0.00007 0.00003 0.00010 1.90052 A13 1.92073 0.00000 -0.00006 0.00000 -0.00007 1.92066 A14 1.92073 0.00000 -0.00006 0.00000 -0.00006 1.92067 A15 1.90046 0.00000 0.00007 -0.00005 0.00002 1.90048 A16 1.92071 0.00000 -0.00007 0.00002 -0.00005 1.92066 A17 1.90042 0.00001 0.00006 0.00002 0.00008 1.90050 A18 1.90042 0.00001 0.00006 0.00002 0.00008 1.90050 A19 1.92070 -0.00001 -0.00007 0.00000 -0.00007 1.92064 A20 1.92072 0.00000 -0.00006 0.00000 -0.00006 1.92066 A21 1.90043 0.00001 0.00007 0.00002 0.00008 1.90051 A22 1.92072 -0.00001 -0.00007 -0.00001 -0.00008 1.92064 A23 1.90045 0.00001 0.00007 0.00000 0.00007 1.90053 A24 1.90044 0.00000 0.00007 -0.00001 0.00005 1.90050 A25 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A26 1.91065 0.00000 0.00000 -0.00004 -0.00004 1.91062 A27 1.91062 0.00000 0.00000 -0.00003 -0.00003 1.91060 A28 1.91064 0.00000 0.00000 0.00001 0.00001 1.91065 A29 1.91060 0.00000 -0.00001 0.00006 0.00006 1.91066 A30 1.91064 0.00000 0.00000 0.00000 0.00001 1.91065 D1 -1.04766 0.00000 -0.00011 0.00122 0.00110 -1.04655 D2 1.04676 0.00000 -0.00011 0.00119 0.00109 1.04785 D3 3.14118 0.00000 -0.00010 0.00115 0.00105 -3.14096 D4 1.04675 0.00000 -0.00011 0.00120 0.00109 1.04784 D5 3.14117 0.00000 -0.00011 0.00118 0.00107 -3.14094 D6 -1.04760 0.00000 -0.00010 0.00114 0.00104 -1.04656 D7 3.14114 0.00000 -0.00011 0.00120 0.00108 -3.14097 D8 -1.04763 0.00000 -0.00011 0.00118 0.00107 -1.04656 D9 1.04679 0.00000 -0.00010 0.00114 0.00103 1.04782 D10 1.04732 0.00000 0.00004 -0.00014 -0.00010 1.04721 D11 -1.04711 0.00000 0.00003 -0.00009 -0.00006 -1.04717 D12 -3.14150 0.00000 0.00003 -0.00013 -0.00010 3.14158 D13 -3.14146 0.00000 0.00004 -0.00017 -0.00013 -3.14159 D14 1.04730 0.00000 0.00003 -0.00012 -0.00009 1.04721 D15 -1.04709 0.00000 0.00003 -0.00016 -0.00013 -1.04722 D16 -1.04710 0.00000 0.00003 -0.00013 -0.00010 -1.04720 D17 -3.14153 0.00000 0.00003 -0.00008 -0.00005 -3.14158 D18 1.04727 0.00000 0.00003 -0.00012 -0.00010 1.04717 D19 1.04771 0.00000 0.00009 -0.00097 -0.00088 1.04683 D20 -3.14106 0.00000 0.00010 -0.00100 -0.00090 3.14122 D21 -1.04670 0.00000 0.00009 -0.00091 -0.00082 -1.04752 D22 -3.14107 0.00000 0.00010 -0.00099 -0.00090 3.14122 D23 -1.04665 0.00000 0.00010 -0.00102 -0.00092 -1.04757 D24 1.04771 0.00000 0.00009 -0.00094 -0.00084 1.04687 D25 -1.04670 0.00000 0.00009 -0.00095 -0.00086 -1.04757 D26 1.04771 0.00000 0.00010 -0.00098 -0.00088 1.04683 D27 -3.14111 0.00000 0.00009 -0.00090 -0.00081 3.14127 D28 1.04761 0.00000 0.00006 -0.00035 -0.00028 1.04732 D29 -1.04677 0.00000 0.00007 -0.00037 -0.00030 -1.04707 D30 -3.14116 0.00000 0.00007 -0.00042 -0.00035 -3.14150 D31 -3.14120 0.00000 0.00006 -0.00034 -0.00027 -3.14147 D32 1.04761 0.00000 0.00007 -0.00036 -0.00029 1.04732 D33 -1.04678 0.00000 0.00007 -0.00040 -0.00033 -1.04711 D34 -1.04679 0.00000 0.00006 -0.00036 -0.00029 -1.04709 D35 -3.14117 0.00000 0.00007 -0.00038 -0.00031 -3.14147 D36 1.04763 0.00000 0.00007 -0.00042 -0.00035 1.04728 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001671 0.001800 YES RMS Displacement 0.000512 0.001200 YES Predicted change in Energy=-6.733232D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5096 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5095 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5096 -DE/DX = -0.0001 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5096 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.0496 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0486 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.888 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0495 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8859 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8865 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0497 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0499 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8882 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0484 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.886 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.886 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0497 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0496 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8885 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0487 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8858 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.886 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0482 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0494 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8865 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.049 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.888 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8872 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4714 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4725 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4707 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4716 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4693 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4718 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -60.0263 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 59.975 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -180.0238 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 59.9743 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -180.0244 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -60.0232 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -180.0261 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -60.0248 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 59.9765 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0067 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -59.9951 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 180.0051 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -179.9923 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 60.0058 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -59.994 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.9944 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) -179.9962 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.004 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 60.0291 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 180.0303 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -59.9714 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 180.03 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -59.9688 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0295 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -59.9718 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 60.0294 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 180.0277 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 60.0234 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -59.9753 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -179.975 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -179.9775 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 60.0238 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -59.9759 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -59.9768 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -179.9755 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 60.0248 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.301770 0.448471 1.232547 2 1 0 -0.669946 1.474562 1.222670 3 1 0 -0.670830 -0.072548 2.116204 4 1 0 0.788363 0.442452 1.223185 5 6 0 -2.314491 -0.263072 -0.000061 6 1 0 -2.667366 0.768429 -0.000212 7 1 0 -2.667359 -0.778939 -0.893298 8 1 0 -2.667427 -0.778704 0.893291 9 6 0 -0.301671 0.448391 -1.232570 10 1 0 0.788461 0.442324 -1.223193 11 1 0 -0.670744 -0.072630 -2.116219 12 1 0 -0.669817 1.474492 -1.222727 13 6 0 -0.301870 -1.686397 0.000079 14 1 0 -0.670927 -2.191078 0.893169 15 1 0 -0.670135 -2.190932 -0.893420 16 1 0 0.788265 -1.675369 0.000560 17 7 0 -0.804945 -0.263139 -0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090190 0.000000 3 H 1.090190 1.786604 0.000000 4 H 1.090190 1.786593 1.786603 0.000000 5 C 2.465089 2.686815 2.686354 3.409076 0.000000 6 H 2.686654 2.446171 3.028632 3.680356 1.090190 7 H 3.409071 3.680387 3.679975 4.232412 1.090187 8 H 2.686519 3.029130 2.445520 3.680018 1.090191 9 C 2.465117 2.686421 3.409097 2.686809 2.465097 10 H 2.686876 3.028979 3.680516 2.446378 3.409098 11 H 3.409095 3.679944 4.232424 3.680479 2.686317 12 H 2.686364 2.445398 3.679918 3.028842 2.686819 13 C 2.465083 3.409086 2.686749 2.686372 2.465055 14 H 2.686758 3.680420 2.446218 3.028847 2.686330 15 H 3.409088 4.232457 3.680406 3.679939 2.686753 16 H 2.686385 3.679946 3.028852 2.445400 3.409058 17 N 1.509555 2.129029 2.129003 2.129009 1.509547 6 7 8 9 10 6 H 0.000000 7 H 1.786603 0.000000 8 H 1.786608 1.786589 0.000000 9 C 2.686566 2.686620 3.409083 0.000000 10 H 3.680321 3.680083 4.232443 1.090190 0.000000 11 H 3.028426 2.445584 3.680005 1.090190 1.786604 12 H 2.446072 3.029299 3.680335 1.090189 1.786602 13 C 3.409067 2.686473 2.686557 2.465105 2.686386 14 H 3.680024 3.028422 2.445570 3.409092 3.680164 15 H 3.680294 2.445941 3.029175 2.686413 3.028249 16 H 4.232438 3.680204 3.680052 2.686806 2.445852 17 N 2.129024 2.128993 2.128996 1.509561 2.129039 11 12 13 14 15 11 H 0.000000 12 H 1.786593 0.000000 13 C 2.686826 3.409085 0.000000 14 H 3.680250 4.232425 1.090190 0.000000 15 H 2.445904 3.680187 1.090191 1.786590 0.000000 16 H 3.029560 3.680225 1.090191 1.786602 1.786599 17 N 2.129006 2.129007 1.509552 2.129007 2.129026 16 17 16 H 0.000000 17 N 2.129016 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584606 1.387185 -0.112821 2 1 0 -0.142354 1.887536 -0.974550 3 1 0 -1.664138 1.305785 -0.241274 4 1 0 -0.357336 1.941086 0.798252 5 6 0 -0.307810 -0.779414 -1.255579 6 1 0 0.132038 -0.262407 -2.108662 7 1 0 0.118189 -1.778730 -1.163929 8 1 0 -1.389563 -0.843763 -1.374685 9 6 0 1.495899 0.097296 0.177850 10 1 0 1.707329 0.660969 1.086741 11 1 0 1.907945 -0.908865 0.257687 12 1 0 1.921518 0.607986 -0.686184 13 6 0 -0.603483 -0.705064 1.190550 14 1 0 -1.682870 -0.770449 1.052125 15 1 0 -0.174781 -1.704785 1.263277 16 1 0 -0.376063 -0.134455 2.091217 17 7 0 0.000011 0.000011 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168441 4.6168020 4.6167297 ********************************************************************** 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 -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19636 -0.92552 -0.92552 -0.92552 -0.80744 Alpha occ. eigenvalues -- -0.69892 -0.69892 -0.69892 -0.62246 -0.62245 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57932 -0.57932 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13304 -0.06867 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02633 -0.02633 -0.02633 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00428 -0.00428 -0.00428 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29164 0.29164 0.29164 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37125 0.44842 0.44843 0.44843 Alpha virt. eigenvalues -- 0.54823 0.54823 0.54824 0.62479 0.62479 Alpha virt. eigenvalues -- 0.62480 0.67850 0.67851 0.67851 0.67961 Alpha virt. eigenvalues -- 0.73001 0.73118 0.73119 0.73119 0.73827 Alpha virt. eigenvalues -- 0.73827 0.77914 0.77915 0.77915 1.03591 Alpha virt. eigenvalues -- 1.03591 1.27486 1.27488 1.27490 1.30282 Alpha virt. eigenvalues -- 1.30282 1.30282 1.58812 1.61869 1.61870 Alpha virt. eigenvalues -- 1.61870 1.63903 1.63904 1.69269 1.69270 Alpha virt. eigenvalues -- 1.69270 1.82224 1.82224 1.82225 1.83658 Alpha virt. eigenvalues -- 1.86848 1.86849 1.86850 1.90596 1.91314 Alpha virt. eigenvalues -- 1.91315 1.91315 1.92355 1.92355 2.10499 Alpha virt. eigenvalues -- 2.10500 2.10501 2.21819 2.21819 2.21820 Alpha virt. eigenvalues -- 2.40715 2.40717 2.44136 2.44137 2.44138 Alpha virt. eigenvalues -- 2.47225 2.47833 2.47833 2.47834 2.66402 Alpha virt. eigenvalues -- 2.66403 2.66403 2.71254 2.71255 2.75260 Alpha virt. eigenvalues -- 2.75261 2.75261 2.95976 3.03756 3.03756 Alpha virt. eigenvalues -- 3.03757 3.20519 3.20520 3.20520 3.23321 Alpha virt. eigenvalues -- 3.23321 3.23322 3.32439 3.32439 3.96305 Alpha virt. eigenvalues -- 4.31121 4.33171 4.33171 4.33171 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928686 0.390115 0.390116 0.390115 -0.045905 -0.002986 2 H 0.390115 0.499893 -0.023035 -0.023035 -0.002986 0.003153 3 H 0.390116 -0.023035 0.499899 -0.023035 -0.002990 -0.000389 4 H 0.390115 -0.023035 -0.023035 0.499896 0.003861 0.000010 5 C -0.045905 -0.002986 -0.002990 0.003861 4.928676 0.390116 6 H -0.002986 0.003153 -0.000389 0.000010 0.390116 0.499897 7 H 0.003861 0.000010 0.000011 -0.000192 0.390116 -0.023036 8 H -0.002990 -0.000388 0.003157 0.000010 0.390116 -0.023034 9 C -0.045903 -0.002991 0.003860 -0.002984 -0.045905 -0.002985 10 H -0.002985 -0.000389 0.000010 0.003152 0.003860 0.000010 11 H 0.003860 0.000011 -0.000192 0.000010 -0.002989 -0.000389 12 H -0.002990 0.003158 0.000011 -0.000389 -0.002988 0.003154 13 C -0.045906 0.003860 -0.002985 -0.002991 -0.045910 0.003861 14 H -0.002986 0.000010 0.003153 -0.000389 -0.002989 0.000011 15 H 0.003860 -0.000192 0.000010 0.000011 -0.002988 0.000010 16 H -0.002990 0.000011 -0.000389 0.003158 0.003860 -0.000192 17 N 0.240652 -0.028835 -0.028839 -0.028837 0.240650 -0.028838 7 8 9 10 11 12 1 C 0.003861 -0.002990 -0.045903 -0.002985 0.003860 -0.002990 2 H 0.000010 -0.000388 -0.002991 -0.000389 0.000011 0.003158 3 H 0.000011 0.003157 0.003860 0.000010 -0.000192 0.000011 4 H -0.000192 0.000010 -0.002984 0.003152 0.000010 -0.000389 5 C 0.390116 0.390116 -0.045905 0.003860 -0.002989 -0.002988 6 H -0.023036 -0.023034 -0.002985 0.000010 -0.000389 0.003154 7 H 0.499904 -0.023036 -0.002991 0.000010 0.003157 -0.000388 8 H -0.023036 0.499903 0.003860 -0.000192 0.000011 0.000010 9 C -0.002991 0.003860 4.928669 0.390116 0.390115 0.390115 10 H 0.000010 -0.000192 0.390116 0.499894 -0.023036 -0.023035 11 H 0.003157 0.000011 0.390115 -0.023036 0.499902 -0.023035 12 H -0.000388 0.000010 0.390115 -0.023035 -0.023035 0.499900 13 C -0.002987 -0.002991 -0.045903 -0.002987 -0.002989 0.003860 14 H -0.000389 0.003157 0.003860 0.000011 0.000010 -0.000192 15 H 0.003154 -0.000388 -0.002987 -0.000389 0.003155 0.000011 16 H 0.000010 0.000010 -0.002989 0.003155 -0.000388 0.000010 17 N -0.028838 -0.028837 0.240647 -0.028836 -0.028837 -0.028836 13 14 15 16 17 1 C -0.045906 -0.002986 0.003860 -0.002990 0.240652 2 H 0.003860 0.000010 -0.000192 0.000011 -0.028835 3 H -0.002985 0.003153 0.000010 -0.000389 -0.028839 4 H -0.002991 -0.000389 0.000011 0.003158 -0.028837 5 C -0.045910 -0.002989 -0.002988 0.003860 0.240650 6 H 0.003861 0.000011 0.000010 -0.000192 -0.028838 7 H -0.002987 -0.000389 0.003154 0.000010 -0.028838 8 H -0.002991 0.003157 -0.000388 0.000010 -0.028837 9 C -0.045903 0.003860 -0.002987 -0.002989 0.240647 10 H -0.002987 0.000011 -0.000389 0.003155 -0.028836 11 H -0.002989 0.000010 0.003155 -0.000388 -0.028837 12 H 0.003860 -0.000192 0.000011 0.000010 -0.028836 13 C 4.928684 0.390116 0.390115 0.390115 0.240652 14 H 0.390116 0.499902 -0.023037 -0.023035 -0.028838 15 H 0.390115 -0.023037 0.499899 -0.023035 -0.028836 16 H 0.390115 -0.023035 -0.023035 0.499899 -0.028836 17 N 0.240652 -0.028838 -0.028836 -0.028836 6.780518 Mulliken charges: 1 1 C -0.195621 2 H 0.181631 3 H 0.181627 4 H 0.181630 5 C -0.195606 6 H 0.181628 7 H 0.181624 8 H 0.181623 9 C -0.195605 10 H 0.181630 11 H 0.181624 12 H 0.181625 13 C -0.195614 14 H 0.181626 15 H 0.181628 16 H 0.181625 17 N -0.397076 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349267 5 C 0.349268 9 C 0.349275 13 C 0.349265 17 N -0.397076 Electronic spatial extent (au): = 447.1686 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= -25.8372 YY= -25.8372 ZZ= -25.8375 XY= 0.0001 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= 0.0001 ZZ= -0.0002 XY= 0.0001 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0796 YYY= 0.6877 ZZZ= -0.1050 XYY= -0.5945 XXY= 0.1339 XXZ= 0.2497 XZZ= -0.4846 YZZ= -0.8212 YYZ= -0.1445 XYZ= 0.1196 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.8503 YYYY= -172.7730 ZZZZ= -172.0342 XXXY= 0.9403 XXXZ= 1.6329 YYYX= -4.9853 YYYZ= -0.5157 ZZZX= -1.6588 ZZZY= 1.4608 XXYY= -59.7557 XXZZ= -60.4895 YYZZ= -56.5632 XXYZ= -0.9456 YYXZ= 0.0261 ZZXY= 4.0457 N-N= 2.130768019561D+02 E-N=-9.116140590685D+02 KE= 2.120109031254D+02 1\1\GINC-CX1-29-15-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\10 -Feb-2015\0\\# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine scf=conver=9\\[N(CH3)4]+ Optimisation+frequency\\1,1\C,-0 .3017702263,0.4484707229,1.2325473467\H,-0.6699455493,1.4745624479,1.2 226701224\H,-0.670830162,-0.0725483253,2.1162040903\H,0.7883627386,0.4 424522413,1.2231853246\C,-2.3144911638,-0.263072218,-0.0000606386\H,-2 .6673656213,0.7684285586,-0.0002123451\H,-2.6673591581,-0.7789393495,- 0.8932975523\H,-2.6674265167,-0.7787038319,0.8932910423\C,-0.301671177 2,0.4483911809,-1.2325699284\H,0.7884613249,0.4423238316,-1.2231930362 \H,-0.6707443771,-0.0726295304,-2.1162194426\H,-0.6698173112,1.4744918 258,-1.2227274555\C,-0.3018701485,-1.6863967437,0.000079384\H,-0.67092 69539,-2.1910776907,0.8931689792\H,-0.6701353314,-2.1909323623,-0.8934 204496\H,0.7882645531,-1.6753692285,0.0005595669\N,-0.8049445399,-0.26 31386087,-0.000004966\\Version=ES64L-G09RevD.01\State=1-A\HF=-214.1812 732\RMSD=8.597e-10\RMSF=2.073e-05\Dipole=0.0000086,0.0000063,-0.000004 2\Quadrupole=-0.0000818,0.0000715,0.0000104,0.000101,-0.0000338,-0.000 0205\PG=C01 [X(C4H12N1)]\\@ ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 7 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Feb 10 22:08:47 2015. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,6=9,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" --------------------------------- [N(CH3)4]+ Optimisation+frequency --------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3017702263,0.4484707229,1.2325473467 H,0,-0.6699455493,1.4745624479,1.2226701224 H,0,-0.670830162,-0.0725483253,2.1162040903 H,0,0.7883627386,0.4424522413,1.2231853246 C,0,-2.3144911638,-0.263072218,-0.0000606386 H,0,-2.6673656213,0.7684285586,-0.0002123451 H,0,-2.6673591581,-0.7789393495,-0.8932975523 H,0,-2.6674265167,-0.7787038319,0.8932910423 C,0,-0.3016711772,0.4483911809,-1.2325699284 H,0,0.7884613249,0.4423238316,-1.2231930362 H,0,-0.6707443771,-0.0726295304,-2.1162194426 H,0,-0.6698173112,1.4744918258,-1.2227274555 C,0,-0.3018701485,-1.6863967437,0.000079384 H,0,-0.6709269539,-2.1910776907,0.8931689792 H,0,-0.6701353314,-2.1909323623,-0.8934204496 H,0,0.7882645531,-1.6753692285,0.0005595669 N,0,-0.8049445399,-0.2631386087,-0.000004966 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0902 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.5096 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0902 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0902 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.5095 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0902 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0902 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(9,17) 1.5096 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.0902 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0902 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0902 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.5096 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.0496 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.0486 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 108.888 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.0495 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 108.8859 calculate D2E/DX2 analytically ! ! A6 A(4,1,17) 108.8865 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 110.0497 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 110.0499 calculate D2E/DX2 analytically ! ! A9 A(6,5,17) 108.8882 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 110.0484 calculate D2E/DX2 analytically ! ! A11 A(7,5,17) 108.886 calculate D2E/DX2 analytically ! ! A12 A(8,5,17) 108.886 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 110.0497 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 110.0496 calculate D2E/DX2 analytically ! ! A15 A(10,9,17) 108.8885 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 110.0487 calculate D2E/DX2 analytically ! ! A17 A(11,9,17) 108.8858 calculate D2E/DX2 analytically ! ! A18 A(12,9,17) 108.886 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 110.0482 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 110.0494 calculate D2E/DX2 analytically ! ! A21 A(14,13,17) 108.8865 calculate D2E/DX2 analytically ! ! A22 A(15,13,16) 110.049 calculate D2E/DX2 analytically ! ! A23 A(15,13,17) 108.888 calculate D2E/DX2 analytically ! ! A24 A(16,13,17) 108.8872 calculate D2E/DX2 analytically ! ! A25 A(1,17,5) 109.4714 calculate D2E/DX2 analytically ! ! A26 A(1,17,9) 109.4725 calculate D2E/DX2 analytically ! ! A27 A(1,17,13) 109.4707 calculate D2E/DX2 analytically ! ! A28 A(5,17,9) 109.4716 calculate D2E/DX2 analytically ! ! A29 A(5,17,13) 109.4693 calculate D2E/DX2 analytically ! ! A30 A(9,17,13) 109.4718 calculate D2E/DX2 analytically ! ! D1 D(2,1,17,5) -60.0263 calculate D2E/DX2 analytically ! ! D2 D(2,1,17,9) 59.975 calculate D2E/DX2 analytically ! ! D3 D(2,1,17,13) 179.9762 calculate D2E/DX2 analytically ! ! D4 D(3,1,17,5) 59.9743 calculate D2E/DX2 analytically ! ! D5 D(3,1,17,9) 179.9756 calculate D2E/DX2 analytically ! ! D6 D(3,1,17,13) -60.0232 calculate D2E/DX2 analytically ! ! D7 D(4,1,17,5) 179.9739 calculate D2E/DX2 analytically ! ! D8 D(4,1,17,9) -60.0248 calculate D2E/DX2 analytically ! ! D9 D(4,1,17,13) 59.9765 calculate D2E/DX2 analytically ! ! D10 D(6,5,17,1) 60.0067 calculate D2E/DX2 analytically ! ! D11 D(6,5,17,9) -59.9951 calculate D2E/DX2 analytically ! ! D12 D(6,5,17,13) -179.9949 calculate D2E/DX2 analytically ! ! D13 D(7,5,17,1) -179.9923 calculate D2E/DX2 analytically ! ! D14 D(7,5,17,9) 60.0058 calculate D2E/DX2 analytically ! ! D15 D(7,5,17,13) -59.994 calculate D2E/DX2 analytically ! ! D16 D(8,5,17,1) -59.9944 calculate D2E/DX2 analytically ! ! D17 D(8,5,17,9) -179.9962 calculate D2E/DX2 analytically ! ! D18 D(8,5,17,13) 60.004 calculate D2E/DX2 analytically ! ! D19 D(10,9,17,1) 60.0291 calculate D2E/DX2 analytically ! ! D20 D(10,9,17,5) -179.9697 calculate D2E/DX2 analytically ! ! D21 D(10,9,17,13) -59.9714 calculate D2E/DX2 analytically ! ! D22 D(11,9,17,1) -179.97 calculate D2E/DX2 analytically ! ! D23 D(11,9,17,5) -59.9688 calculate D2E/DX2 analytically ! ! D24 D(11,9,17,13) 60.0295 calculate D2E/DX2 analytically ! ! D25 D(12,9,17,1) -59.9718 calculate D2E/DX2 analytically ! ! D26 D(12,9,17,5) 60.0294 calculate D2E/DX2 analytically ! ! D27 D(12,9,17,13) -179.9723 calculate D2E/DX2 analytically ! ! D28 D(14,13,17,1) 60.0234 calculate D2E/DX2 analytically ! ! D29 D(14,13,17,5) -59.9753 calculate D2E/DX2 analytically ! ! D30 D(14,13,17,9) -179.975 calculate D2E/DX2 analytically ! ! D31 D(15,13,17,1) -179.9775 calculate D2E/DX2 analytically ! ! D32 D(15,13,17,5) 60.0238 calculate D2E/DX2 analytically ! ! D33 D(15,13,17,9) -59.9759 calculate D2E/DX2 analytically ! ! D34 D(16,13,17,1) -59.9768 calculate D2E/DX2 analytically ! ! D35 D(16,13,17,5) -179.9755 calculate D2E/DX2 analytically ! ! D36 D(16,13,17,9) 60.0248 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.301770 0.448471 1.232547 2 1 0 -0.669946 1.474562 1.222670 3 1 0 -0.670830 -0.072548 2.116204 4 1 0 0.788363 0.442452 1.223185 5 6 0 -2.314491 -0.263072 -0.000061 6 1 0 -2.667366 0.768429 -0.000212 7 1 0 -2.667359 -0.778939 -0.893298 8 1 0 -2.667427 -0.778704 0.893291 9 6 0 -0.301671 0.448391 -1.232570 10 1 0 0.788461 0.442324 -1.223193 11 1 0 -0.670744 -0.072630 -2.116219 12 1 0 -0.669817 1.474492 -1.222727 13 6 0 -0.301870 -1.686397 0.000079 14 1 0 -0.670927 -2.191078 0.893169 15 1 0 -0.670135 -2.190932 -0.893420 16 1 0 0.788265 -1.675369 0.000560 17 7 0 -0.804945 -0.263139 -0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090190 0.000000 3 H 1.090190 1.786604 0.000000 4 H 1.090190 1.786593 1.786603 0.000000 5 C 2.465089 2.686815 2.686354 3.409076 0.000000 6 H 2.686654 2.446171 3.028632 3.680356 1.090190 7 H 3.409071 3.680387 3.679975 4.232412 1.090187 8 H 2.686519 3.029130 2.445520 3.680018 1.090191 9 C 2.465117 2.686421 3.409097 2.686809 2.465097 10 H 2.686876 3.028979 3.680516 2.446378 3.409098 11 H 3.409095 3.679944 4.232424 3.680479 2.686317 12 H 2.686364 2.445398 3.679918 3.028842 2.686819 13 C 2.465083 3.409086 2.686749 2.686372 2.465055 14 H 2.686758 3.680420 2.446218 3.028847 2.686330 15 H 3.409088 4.232457 3.680406 3.679939 2.686753 16 H 2.686385 3.679946 3.028852 2.445400 3.409058 17 N 1.509555 2.129029 2.129003 2.129009 1.509547 6 7 8 9 10 6 H 0.000000 7 H 1.786603 0.000000 8 H 1.786608 1.786589 0.000000 9 C 2.686566 2.686620 3.409083 0.000000 10 H 3.680321 3.680083 4.232443 1.090190 0.000000 11 H 3.028426 2.445584 3.680005 1.090190 1.786604 12 H 2.446072 3.029299 3.680335 1.090189 1.786602 13 C 3.409067 2.686473 2.686557 2.465105 2.686386 14 H 3.680024 3.028422 2.445570 3.409092 3.680164 15 H 3.680294 2.445941 3.029175 2.686413 3.028249 16 H 4.232438 3.680204 3.680052 2.686806 2.445852 17 N 2.129024 2.128993 2.128996 1.509561 2.129039 11 12 13 14 15 11 H 0.000000 12 H 1.786593 0.000000 13 C 2.686826 3.409085 0.000000 14 H 3.680250 4.232425 1.090190 0.000000 15 H 2.445904 3.680187 1.090191 1.786590 0.000000 16 H 3.029560 3.680225 1.090191 1.786602 1.786599 17 N 2.129006 2.129007 1.509552 2.129007 2.129026 16 17 16 H 0.000000 17 N 2.129016 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584606 1.387185 -0.112821 2 1 0 -0.142354 1.887536 -0.974550 3 1 0 -1.664138 1.305785 -0.241274 4 1 0 -0.357336 1.941086 0.798252 5 6 0 -0.307810 -0.779414 -1.255579 6 1 0 0.132038 -0.262407 -2.108662 7 1 0 0.118189 -1.778730 -1.163929 8 1 0 -1.389563 -0.843763 -1.374685 9 6 0 1.495899 0.097296 0.177850 10 1 0 1.707329 0.660969 1.086741 11 1 0 1.907945 -0.908865 0.257687 12 1 0 1.921518 0.607986 -0.686184 13 6 0 -0.603483 -0.705064 1.190550 14 1 0 -1.682870 -0.770449 1.052125 15 1 0 -0.174781 -1.704785 1.263277 16 1 0 -0.376063 -0.134455 2.091217 17 7 0 0.000011 0.000011 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168441 4.6168020 4.6167297 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 213.0768019561 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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) = -214.181273219 A.U. after 1 cycles NFock= 1 Conv=0.42D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=43405177. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.43D-15 1.85D-09 XBig12= 2.57D+01 1.87D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.43D-15 1.85D-09 XBig12= 7.43D-01 1.68D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 9.43D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 3.09D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 6.25D-06. 10 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.42D-13 1.27D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 1.90D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.12D-15 Solved reduced A of dimension 268 with 54 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19636 -0.92552 -0.92552 -0.92552 -0.80744 Alpha occ. eigenvalues -- -0.69892 -0.69892 -0.69892 -0.62246 -0.62245 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57932 -0.57932 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13304 -0.06867 -0.06664 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02633 -0.02633 -0.02633 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00428 -0.00428 -0.00428 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29164 0.29164 0.29164 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37125 0.44842 0.44843 0.44843 Alpha virt. eigenvalues -- 0.54823 0.54823 0.54824 0.62479 0.62479 Alpha virt. eigenvalues -- 0.62480 0.67850 0.67851 0.67851 0.67961 Alpha virt. eigenvalues -- 0.73001 0.73118 0.73119 0.73119 0.73827 Alpha virt. eigenvalues -- 0.73827 0.77914 0.77915 0.77915 1.03591 Alpha virt. eigenvalues -- 1.03591 1.27486 1.27488 1.27490 1.30282 Alpha virt. eigenvalues -- 1.30282 1.30282 1.58812 1.61869 1.61870 Alpha virt. eigenvalues -- 1.61870 1.63903 1.63904 1.69269 1.69270 Alpha virt. eigenvalues -- 1.69270 1.82224 1.82224 1.82225 1.83658 Alpha virt. eigenvalues -- 1.86848 1.86849 1.86850 1.90596 1.91314 Alpha virt. eigenvalues -- 1.91315 1.91315 1.92355 1.92355 2.10499 Alpha virt. eigenvalues -- 2.10500 2.10501 2.21819 2.21819 2.21820 Alpha virt. eigenvalues -- 2.40715 2.40717 2.44136 2.44137 2.44138 Alpha virt. eigenvalues -- 2.47225 2.47833 2.47833 2.47834 2.66402 Alpha virt. eigenvalues -- 2.66403 2.66403 2.71254 2.71255 2.75260 Alpha virt. eigenvalues -- 2.75261 2.75261 2.95976 3.03756 3.03756 Alpha virt. eigenvalues -- 3.03757 3.20519 3.20520 3.20520 3.23321 Alpha virt. eigenvalues -- 3.23321 3.23322 3.32439 3.32439 3.96305 Alpha virt. eigenvalues -- 4.31121 4.33171 4.33171 4.33171 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928686 0.390115 0.390116 0.390115 -0.045905 -0.002986 2 H 0.390115 0.499893 -0.023035 -0.023035 -0.002986 0.003153 3 H 0.390116 -0.023035 0.499899 -0.023035 -0.002990 -0.000389 4 H 0.390115 -0.023035 -0.023035 0.499896 0.003861 0.000010 5 C -0.045905 -0.002986 -0.002990 0.003861 4.928676 0.390116 6 H -0.002986 0.003153 -0.000389 0.000010 0.390116 0.499897 7 H 0.003861 0.000010 0.000011 -0.000192 0.390116 -0.023036 8 H -0.002990 -0.000388 0.003157 0.000010 0.390116 -0.023034 9 C -0.045903 -0.002991 0.003860 -0.002984 -0.045905 -0.002985 10 H -0.002985 -0.000389 0.000010 0.003152 0.003860 0.000010 11 H 0.003860 0.000011 -0.000192 0.000010 -0.002989 -0.000389 12 H -0.002990 0.003158 0.000011 -0.000389 -0.002988 0.003154 13 C -0.045906 0.003860 -0.002985 -0.002991 -0.045910 0.003861 14 H -0.002986 0.000010 0.003153 -0.000389 -0.002989 0.000011 15 H 0.003860 -0.000192 0.000010 0.000011 -0.002988 0.000010 16 H -0.002990 0.000011 -0.000389 0.003158 0.003860 -0.000192 17 N 0.240652 -0.028835 -0.028839 -0.028837 0.240650 -0.028838 7 8 9 10 11 12 1 C 0.003861 -0.002990 -0.045903 -0.002985 0.003860 -0.002990 2 H 0.000010 -0.000388 -0.002991 -0.000389 0.000011 0.003158 3 H 0.000011 0.003157 0.003860 0.000010 -0.000192 0.000011 4 H -0.000192 0.000010 -0.002984 0.003152 0.000010 -0.000389 5 C 0.390116 0.390116 -0.045905 0.003860 -0.002989 -0.002988 6 H -0.023036 -0.023034 -0.002985 0.000010 -0.000389 0.003154 7 H 0.499904 -0.023036 -0.002991 0.000010 0.003157 -0.000388 8 H -0.023036 0.499903 0.003860 -0.000192 0.000011 0.000010 9 C -0.002991 0.003860 4.928669 0.390116 0.390115 0.390115 10 H 0.000010 -0.000192 0.390116 0.499894 -0.023036 -0.023035 11 H 0.003157 0.000011 0.390115 -0.023036 0.499902 -0.023035 12 H -0.000388 0.000010 0.390115 -0.023035 -0.023035 0.499900 13 C -0.002987 -0.002991 -0.045903 -0.002987 -0.002989 0.003860 14 H -0.000389 0.003157 0.003860 0.000011 0.000010 -0.000192 15 H 0.003154 -0.000388 -0.002987 -0.000389 0.003155 0.000011 16 H 0.000010 0.000010 -0.002989 0.003155 -0.000388 0.000010 17 N -0.028838 -0.028837 0.240647 -0.028836 -0.028837 -0.028836 13 14 15 16 17 1 C -0.045906 -0.002986 0.003860 -0.002990 0.240652 2 H 0.003860 0.000010 -0.000192 0.000011 -0.028835 3 H -0.002985 0.003153 0.000010 -0.000389 -0.028839 4 H -0.002991 -0.000389 0.000011 0.003158 -0.028837 5 C -0.045910 -0.002989 -0.002988 0.003860 0.240650 6 H 0.003861 0.000011 0.000010 -0.000192 -0.028838 7 H -0.002987 -0.000389 0.003154 0.000010 -0.028838 8 H -0.002991 0.003157 -0.000388 0.000010 -0.028837 9 C -0.045903 0.003860 -0.002987 -0.002989 0.240647 10 H -0.002987 0.000011 -0.000389 0.003155 -0.028836 11 H -0.002989 0.000010 0.003155 -0.000388 -0.028837 12 H 0.003860 -0.000192 0.000011 0.000010 -0.028836 13 C 4.928684 0.390116 0.390115 0.390115 0.240652 14 H 0.390116 0.499902 -0.023037 -0.023035 -0.028838 15 H 0.390115 -0.023037 0.499899 -0.023035 -0.028836 16 H 0.390115 -0.023035 -0.023035 0.499899 -0.028836 17 N 0.240652 -0.028838 -0.028836 -0.028836 6.780519 Mulliken charges: 1 1 C -0.195621 2 H 0.181631 3 H 0.181627 4 H 0.181630 5 C -0.195606 6 H 0.181628 7 H 0.181624 8 H 0.181623 9 C -0.195605 10 H 0.181630 11 H 0.181624 12 H 0.181625 13 C -0.195614 14 H 0.181626 15 H 0.181628 16 H 0.181625 17 N -0.397076 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349267 5 C 0.349268 9 C 0.349275 13 C 0.349265 17 N -0.397076 APT charges: 1 1 C 0.190869 2 H 0.049958 3 H 0.049957 4 H 0.049955 5 C 0.190874 6 H 0.049962 7 H 0.049952 8 H 0.049952 9 C 0.190876 10 H 0.049959 11 H 0.049952 12 H 0.049952 13 C 0.190866 14 H 0.049956 15 H 0.049959 16 H 0.049955 17 N -0.362954 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340740 5 C 0.340739 9 C 0.340740 13 C 0.340735 17 N -0.362954 Electronic spatial extent (au): = 447.1686 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= -25.8372 YY= -25.8372 ZZ= -25.8375 XY= 0.0001 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= 0.0001 ZZ= -0.0002 XY= 0.0001 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0796 YYY= 0.6877 ZZZ= -0.1050 XYY= -0.5945 XXY= 0.1339 XXZ= 0.2497 XZZ= -0.4846 YZZ= -0.8212 YYZ= -0.1445 XYZ= 0.1196 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -168.8503 YYYY= -172.7730 ZZZZ= -172.0342 XXXY= 0.9403 XXXZ= 1.6329 YYYX= -4.9853 YYYZ= -0.5157 ZZZX= -1.6588 ZZZY= 1.4608 XXYY= -59.7557 XXZZ= -60.4895 YYZZ= -56.5632 XXYZ= -0.9456 YYXZ= 0.0261 ZZXY= 4.0457 N-N= 2.130768019561D+02 E-N=-9.116140593043D+02 KE= 2.120109031936D+02 Exact polarizability: 47.618 0.000 47.618 0.000 0.000 47.618 Approx polarizability: 63.544 0.000 63.544 0.000 0.000 63.544 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0003 -0.0002 0.0009 5.1507 7.6676 8.0307 Low frequencies --- 183.2161 288.6577 288.9982 Diagonal vibrational polarizability: 1.4011575 1.4012515 1.4012056 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 183.2149 288.6576 288.9981 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0199 0.0507 0.0508 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 -0.02 2 1 0.21 0.10 0.17 -0.13 -0.04 -0.07 0.20 0.08 0.13 3 1 0.03 -0.01 -0.29 -0.04 -0.03 0.12 0.03 -0.02 -0.31 4 1 -0.25 -0.09 0.12 0.07 0.03 -0.05 -0.25 -0.08 0.08 5 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 0.02 6 1 -0.24 0.15 -0.03 0.35 -0.20 0.05 0.01 -0.05 0.01 7 1 0.25 0.09 -0.12 -0.30 -0.12 0.16 -0.02 -0.03 0.05 8 1 0.00 -0.25 0.15 0.02 0.32 -0.22 0.00 -0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 -0.01 10 1 0.00 0.24 -0.15 -0.02 0.13 -0.06 0.00 -0.38 0.23 11 1 -0.03 0.01 0.29 0.00 0.04 0.12 0.06 0.00 -0.46 12 1 0.03 -0.25 -0.13 0.00 -0.07 -0.05 -0.06 0.41 0.20 13 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.02 0.02 14 1 -0.03 0.26 0.13 -0.03 0.32 0.18 -0.02 0.20 0.12 15 1 -0.21 -0.10 -0.17 -0.27 -0.15 -0.24 -0.14 -0.05 -0.09 16 1 0.24 -0.15 0.03 0.34 -0.22 0.05 0.19 -0.07 0.03 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 289.1494 360.7222 360.8540 Red. masses -- 1.0331 2.3449 2.3450 Frc consts -- 0.0509 0.1798 0.1799 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 0.01 0.17 0.16 0.07 0.00 2 1 0.28 0.15 0.25 -0.07 0.15 0.23 0.26 0.00 0.01 3 1 0.04 -0.01 -0.37 -0.02 0.03 0.24 0.15 0.26 -0.01 4 1 -0.33 -0.14 0.18 0.05 -0.13 0.25 0.25 0.02 0.01 5 6 -0.02 0.01 0.00 0.14 -0.10 0.03 -0.10 -0.11 0.09 6 1 0.23 -0.16 0.03 0.19 -0.15 0.03 -0.17 -0.24 -0.02 7 1 -0.29 -0.10 0.12 0.22 -0.05 0.17 -0.12 -0.11 0.19 8 1 -0.02 0.28 -0.15 0.16 -0.21 -0.08 -0.11 -0.10 0.21 9 6 0.00 0.00 -0.03 0.02 0.01 -0.17 -0.01 0.17 0.01 10 1 0.02 0.14 -0.11 0.17 0.02 -0.22 -0.12 0.23 0.00 11 1 -0.01 0.01 0.12 0.04 0.01 -0.24 0.16 0.25 0.03 12 1 0.00 -0.14 -0.11 -0.13 0.00 -0.25 -0.09 0.23 0.00 13 6 0.02 -0.01 0.01 -0.15 0.08 -0.03 -0.05 -0.13 -0.10 14 1 0.05 -0.22 -0.08 -0.14 0.19 -0.17 -0.04 -0.15 -0.20 15 1 0.21 0.08 0.14 -0.27 0.04 0.07 -0.03 -0.13 -0.22 16 1 -0.17 0.12 -0.02 -0.22 0.10 -0.03 -0.14 -0.26 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 455.6031 455.6594 455.7449 Red. masses -- 2.3655 2.3655 2.3657 Frc consts -- 0.2893 0.2894 0.2895 IR Inten -- 0.2472 0.2469 0.2471 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.16 0.03 -0.08 0.09 -0.10 0.11 -0.04 -0.07 2 1 0.10 0.15 0.06 -0.07 -0.04 -0.17 0.27 -0.24 -0.11 3 1 0.00 0.35 0.05 -0.07 -0.04 -0.17 0.11 0.15 -0.16 4 1 0.15 0.05 0.07 -0.19 0.27 -0.18 0.15 0.06 -0.15 5 6 0.09 -0.10 -0.03 0.06 0.07 0.17 0.08 0.10 -0.04 6 1 0.18 -0.15 -0.02 0.06 0.01 0.14 0.19 0.30 0.13 7 1 0.22 -0.02 0.18 0.08 0.08 0.24 0.11 0.10 -0.20 8 1 0.12 -0.27 -0.20 0.07 0.01 0.14 0.10 0.09 -0.23 9 6 -0.17 -0.07 0.01 0.05 -0.09 -0.08 -0.09 0.06 -0.10 10 1 -0.16 -0.12 0.04 0.32 -0.15 -0.11 0.01 0.13 -0.17 11 1 -0.28 -0.11 0.03 -0.13 -0.18 -0.18 0.08 0.13 -0.16 12 1 -0.04 -0.11 0.06 0.00 -0.18 -0.16 -0.32 0.10 -0.19 13 6 0.13 -0.03 0.02 -0.03 -0.12 -0.04 -0.06 -0.08 0.17 14 1 0.11 -0.19 0.25 -0.01 -0.18 -0.16 -0.07 -0.08 0.20 15 1 0.30 0.03 -0.11 0.03 -0.11 -0.26 -0.04 -0.07 0.18 16 1 0.25 -0.04 -0.01 -0.14 -0.32 0.11 -0.02 -0.03 0.13 17 7 -0.13 0.06 -0.05 0.01 0.11 0.10 -0.08 -0.08 0.10 10 11 12 A A A Frequencies -- 735.6548 939.5537 939.6423 Red. masses -- 4.0028 2.6874 2.6882 Frc consts -- 1.2763 1.3978 1.3984 IR Inten -- 0.0000 21.8468 21.8462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.24 -0.02 -0.10 0.22 -0.01 -0.05 -0.02 -0.03 2 1 -0.09 0.23 -0.03 -0.01 0.08 -0.04 0.11 0.00 0.07 3 1 -0.10 0.22 -0.02 -0.09 0.16 -0.04 -0.09 0.38 0.03 4 1 -0.09 0.23 -0.01 -0.06 0.20 -0.01 0.21 -0.26 0.05 5 6 -0.05 -0.13 -0.22 0.03 -0.02 0.07 0.00 0.09 0.16 6 1 -0.05 -0.12 -0.21 0.00 0.22 0.20 0.11 0.12 0.24 7 1 -0.05 -0.13 -0.20 -0.10 -0.12 -0.34 0.11 0.14 0.15 8 1 -0.06 -0.13 -0.20 0.02 0.19 0.09 0.04 -0.07 -0.14 9 6 0.26 0.02 0.03 -0.06 -0.06 0.01 0.21 -0.01 0.00 10 1 0.24 0.02 0.04 -0.17 0.09 -0.07 -0.07 0.04 0.04 11 1 0.24 0.01 0.03 0.34 0.10 0.02 0.26 0.02 0.08 12 1 0.24 0.02 0.02 -0.31 0.08 -0.03 0.20 0.07 0.04 13 6 -0.10 -0.12 0.21 0.08 0.01 -0.10 -0.03 -0.01 -0.06 14 1 -0.11 -0.11 0.19 0.08 0.21 -0.18 -0.08 -0.11 0.32 15 1 -0.09 -0.12 0.19 -0.16 -0.07 0.23 0.10 0.06 0.05 16 1 -0.10 -0.11 0.20 0.02 0.17 -0.19 0.22 0.18 -0.25 17 7 0.00 0.00 0.00 0.07 -0.22 0.06 -0.19 -0.09 -0.11 13 14 15 A A A Frequencies -- 939.6801 1076.6445 1076.6833 Red. masses -- 2.6882 1.1938 1.1939 Frc consts -- 1.3985 0.8153 0.8154 IR Inten -- 21.8455 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.06 0.07 0.03 0.01 0.02 0.00 -0.08 2 1 0.19 -0.39 -0.03 -0.20 0.10 -0.08 -0.14 0.40 0.07 3 1 -0.01 0.13 -0.12 0.10 -0.42 0.01 -0.01 -0.04 0.19 4 1 -0.02 0.21 -0.10 -0.23 0.17 0.00 0.07 -0.36 0.13 5 6 -0.07 -0.09 -0.10 -0.02 0.04 -0.02 0.01 -0.06 0.03 6 1 0.11 0.12 0.12 0.03 -0.13 -0.09 -0.01 0.23 0.19 7 1 0.07 -0.04 -0.12 0.07 0.10 0.23 -0.06 -0.13 -0.34 8 1 -0.04 -0.16 -0.34 -0.01 -0.14 -0.05 0.01 0.18 0.00 9 6 0.09 0.01 0.07 0.00 -0.07 0.02 0.00 -0.01 0.02 10 1 0.40 0.04 -0.02 -0.11 0.15 -0.09 0.09 0.03 -0.02 11 1 0.06 -0.02 -0.10 0.43 0.10 0.00 0.06 0.01 -0.05 12 1 -0.23 -0.04 -0.12 -0.33 0.12 -0.02 -0.14 0.00 -0.04 13 6 0.07 0.12 -0.15 -0.05 0.01 -0.02 -0.03 0.06 0.02 14 1 0.07 -0.02 -0.07 -0.08 -0.16 0.27 -0.02 -0.21 0.04 15 1 0.13 0.14 -0.28 0.17 0.10 -0.08 0.18 0.13 -0.36 16 1 0.02 -0.06 -0.02 0.16 0.02 -0.08 -0.02 -0.23 0.21 17 7 -0.13 0.01 0.20 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1076.7979 1183.5118 1183.6080 Red. masses -- 1.1939 1.3054 1.3054 Frc consts -- 0.8156 1.0773 1.0775 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.07 0.03 0.02 -0.02 0.00 0.08 2 1 0.06 -0.02 0.03 -0.16 0.06 -0.08 0.12 -0.33 -0.04 3 1 -0.04 0.14 0.01 0.11 -0.35 -0.01 0.00 0.06 -0.16 4 1 0.08 -0.07 0.00 -0.20 0.18 0.01 -0.03 0.28 -0.09 5 6 0.07 0.01 -0.03 -0.03 -0.06 0.05 0.08 -0.03 0.00 6 1 -0.20 -0.14 -0.26 0.07 0.23 0.27 -0.15 0.04 -0.07 7 1 -0.18 -0.10 -0.01 0.04 -0.06 -0.26 -0.16 -0.15 -0.20 8 1 0.02 0.18 0.40 -0.01 0.06 -0.18 0.03 0.23 0.27 9 6 -0.01 0.03 0.07 0.00 0.08 -0.02 0.01 -0.02 -0.08 10 1 0.44 0.02 -0.03 0.12 -0.13 0.08 -0.35 -0.05 0.02 11 1 -0.12 -0.04 -0.18 -0.36 -0.06 -0.01 0.05 0.02 0.16 12 1 -0.27 -0.12 -0.14 0.25 -0.10 0.00 0.26 0.09 0.11 13 6 -0.04 -0.03 -0.04 -0.04 -0.05 -0.05 -0.06 0.05 0.00 14 1 -0.08 -0.06 0.29 -0.08 -0.01 0.26 -0.07 -0.22 0.18 15 1 0.09 0.04 0.12 0.05 0.01 0.18 0.20 0.15 -0.25 16 1 0.20 0.16 -0.22 0.18 0.18 -0.26 0.10 -0.12 0.07 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1305.5968 1305.6281 1305.7141 Red. masses -- 2.0669 2.0668 2.0667 Frc consts -- 2.0758 2.0758 2.0760 IR Inten -- 1.0878 1.0877 1.0848 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.06 0.02 -0.02 0.00 0.11 -0.05 0.05 -0.01 2 1 -0.24 0.05 -0.16 0.04 -0.35 -0.07 0.10 -0.05 0.01 3 1 0.12 -0.35 0.01 0.03 0.01 -0.29 -0.05 0.04 -0.01 4 1 -0.28 0.10 0.08 0.01 0.34 -0.11 0.10 -0.05 0.01 5 6 0.08 0.05 0.00 -0.02 -0.02 0.08 -0.07 0.08 -0.02 6 1 -0.17 -0.12 -0.24 0.04 0.10 0.18 0.20 -0.21 -0.06 7 1 -0.21 -0.06 0.09 0.09 0.01 -0.20 0.13 0.19 0.27 8 1 0.05 0.01 0.26 0.00 0.05 -0.21 -0.03 -0.31 -0.11 9 6 0.05 0.06 0.01 -0.02 0.00 0.11 -0.04 0.09 -0.01 10 1 0.09 -0.09 0.10 0.32 0.14 -0.06 0.18 -0.18 0.11 11 1 -0.23 -0.06 -0.04 0.05 -0.01 -0.29 -0.29 -0.02 -0.04 12 1 0.07 -0.12 -0.08 -0.31 -0.13 -0.12 0.19 -0.19 -0.05 13 6 0.08 0.06 0.03 0.00 0.01 0.08 -0.07 0.08 0.00 14 1 0.12 -0.01 -0.26 0.03 -0.06 -0.18 -0.06 -0.31 0.11 15 1 -0.19 -0.07 -0.15 -0.02 -0.01 -0.19 0.19 0.17 -0.24 16 1 -0.23 -0.12 0.22 -0.06 -0.07 0.14 0.18 -0.21 0.12 17 7 -0.17 -0.14 -0.03 0.04 0.00 -0.22 0.13 -0.18 0.02 22 23 24 A A A Frequencies -- 1454.5527 1454.7458 1454.8149 Red. masses -- 1.1447 1.1446 1.1446 Frc consts -- 1.4269 1.4272 1.4274 IR Inten -- 5.3817 5.3888 5.3861 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 2 1 -0.28 0.39 0.11 0.00 0.02 0.01 0.00 -0.04 -0.03 3 1 -0.02 0.49 -0.02 0.00 0.00 0.03 0.01 -0.06 0.00 4 1 -0.24 0.38 -0.20 -0.01 -0.02 0.01 0.00 -0.03 0.03 5 6 -0.01 -0.01 -0.03 0.02 0.04 0.05 0.00 -0.02 -0.04 6 1 0.09 0.12 0.11 -0.14 -0.28 -0.22 0.08 0.20 0.15 7 1 0.07 0.04 0.19 -0.15 -0.08 -0.33 0.08 0.04 0.25 8 1 -0.03 0.08 0.17 0.06 -0.20 -0.30 -0.04 0.14 0.24 9 6 0.02 0.01 0.00 -0.01 0.00 -0.01 -0.09 0.00 -0.01 10 1 -0.11 0.00 0.04 0.05 -0.02 0.00 0.47 -0.06 -0.09 11 1 -0.13 -0.05 -0.01 0.05 0.03 0.03 0.43 0.20 0.04 12 1 -0.10 -0.01 -0.06 0.07 0.01 0.03 0.43 -0.06 0.20 13 6 -0.02 -0.01 0.03 -0.03 -0.04 0.06 -0.01 -0.01 0.03 14 1 0.01 0.06 -0.17 0.02 0.21 -0.37 0.01 0.08 -0.16 15 1 0.11 0.03 -0.16 0.25 0.06 -0.34 0.07 0.01 -0.14 16 1 0.11 0.11 -0.09 0.22 0.30 -0.23 0.06 0.12 -0.08 17 7 0.01 -0.03 0.00 -0.01 0.00 0.04 -0.03 -0.01 -0.01 25 26 27 A A A Frequencies -- 1486.7609 1486.7950 1486.8767 Red. masses -- 1.0438 1.0438 1.0438 Frc consts -- 1.3594 1.3595 1.3596 IR Inten -- 0.0000 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.00 0.00 -0.03 0.02 0.01 -0.01 2 1 -0.16 -0.19 -0.21 0.31 -0.03 0.12 -0.04 -0.13 -0.11 3 1 0.00 0.20 0.02 -0.05 -0.03 0.42 -0.01 0.12 0.10 4 1 -0.24 -0.17 0.18 -0.23 0.12 -0.04 -0.21 -0.09 0.11 5 6 -0.03 0.00 0.01 0.01 -0.03 0.02 0.02 0.01 -0.01 6 1 0.22 -0.24 -0.02 -0.31 0.03 -0.12 -0.05 0.15 0.05 7 1 0.25 0.10 -0.22 0.18 0.07 0.15 -0.22 -0.09 0.10 8 1 -0.04 0.13 0.15 0.02 0.32 -0.26 0.02 -0.18 -0.02 9 6 0.00 -0.03 -0.02 0.00 0.01 0.01 0.00 -0.02 0.03 10 1 0.19 0.15 -0.16 -0.05 -0.02 0.03 -0.11 0.34 -0.17 11 1 -0.20 -0.09 0.20 0.05 0.02 -0.07 -0.06 -0.07 -0.39 12 1 -0.05 0.38 0.20 0.02 -0.09 -0.04 0.20 -0.03 0.11 13 6 0.00 0.02 0.01 0.00 0.03 0.01 -0.03 0.00 -0.01 14 1 0.03 -0.21 -0.11 0.04 -0.32 -0.18 0.00 0.12 -0.20 15 1 -0.15 -0.05 0.02 -0.23 -0.08 0.04 0.22 0.13 0.32 16 1 0.16 0.02 -0.04 0.26 0.01 -0.05 0.25 -0.29 0.10 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1501.7637 1501.7891 1511.8537 Red. masses -- 1.0344 1.0344 1.1772 Frc consts -- 1.3745 1.3745 1.5854 IR Inten -- 0.0002 0.0002 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.06 0.00 2 1 -0.01 -0.20 -0.13 0.28 0.04 0.16 0.16 -0.22 -0.07 3 1 -0.03 0.17 0.19 -0.03 -0.10 0.30 0.00 -0.29 0.01 4 1 -0.31 -0.11 0.14 -0.08 0.16 -0.09 0.14 -0.22 0.12 5 6 -0.02 -0.01 0.01 -0.01 0.02 -0.01 -0.01 -0.03 -0.05 6 1 0.10 -0.23 -0.07 0.29 -0.07 0.10 0.11 0.21 0.16 7 1 0.30 0.11 -0.16 -0.09 -0.04 -0.18 0.11 0.05 0.26 8 1 -0.03 0.23 0.06 -0.02 -0.22 0.24 -0.05 0.15 0.24 9 6 0.00 0.02 0.01 0.00 -0.01 0.02 0.06 0.00 0.01 10 1 -0.18 -0.11 0.12 -0.09 0.28 -0.15 -0.28 0.04 0.06 11 1 0.18 0.07 -0.18 -0.06 -0.06 -0.30 -0.26 -0.13 -0.03 12 1 0.05 -0.31 -0.16 0.18 -0.01 0.10 -0.25 0.03 -0.13 13 6 0.00 -0.02 -0.01 0.02 0.00 0.01 -0.02 -0.03 0.05 14 1 -0.04 0.30 0.17 0.00 -0.11 0.17 0.01 0.14 -0.25 15 1 0.22 0.08 -0.05 -0.18 -0.10 -0.26 0.17 0.04 -0.23 16 1 -0.25 -0.02 0.06 -0.19 0.23 -0.09 0.14 0.20 -0.14 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1531.7714 1531.8307 1531.8642 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4627 1.4628 1.4629 IR Inten -- 53.4143 53.4115 53.4052 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.02 -0.01 0.00 2 1 0.28 -0.11 0.07 0.11 0.02 0.07 0.16 0.24 0.23 3 1 -0.05 0.00 0.39 -0.02 -0.04 0.12 0.01 -0.27 -0.02 4 1 -0.28 0.11 -0.01 -0.04 0.09 -0.04 0.26 0.21 -0.20 5 6 0.00 0.02 0.00 0.01 -0.01 0.01 -0.02 0.00 0.01 6 1 0.16 0.09 0.13 -0.27 0.06 -0.09 0.19 -0.28 -0.06 7 1 -0.22 -0.09 -0.05 0.09 0.05 0.19 0.28 0.10 -0.23 8 1 0.00 -0.26 0.13 0.02 0.19 -0.23 -0.04 0.20 0.18 9 6 0.00 0.01 -0.02 0.00 -0.02 -0.01 0.01 0.00 0.00 10 1 0.18 -0.28 0.12 0.20 0.21 -0.19 0.01 0.06 -0.04 11 1 0.02 0.04 0.40 -0.25 -0.11 0.09 -0.02 -0.02 -0.03 12 1 -0.25 0.12 -0.07 0.01 0.35 0.21 0.04 0.03 0.04 13 6 -0.01 -0.01 0.00 0.01 -0.02 -0.01 -0.02 0.00 -0.01 14 1 -0.01 0.14 -0.05 -0.05 0.33 0.23 0.01 0.15 -0.20 15 1 0.15 0.07 0.13 0.24 0.08 -0.13 0.19 0.11 0.27 16 1 0.02 -0.14 0.08 -0.33 0.00 0.07 0.18 -0.25 0.11 17 7 0.00 0.01 -0.05 0.01 -0.05 -0.01 -0.05 -0.01 0.00 34 35 36 A A A Frequencies -- 3087.0048 3087.0322 3087.0721 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7848 5.7849 5.7850 IR Inten -- 1.0647 1.0652 1.0653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 2 1 -0.17 -0.18 0.32 0.12 0.13 -0.23 0.02 0.02 -0.03 3 1 0.40 0.04 0.05 -0.29 -0.03 -0.03 -0.05 0.00 -0.01 4 1 -0.09 -0.20 -0.34 0.06 0.14 0.24 0.01 0.03 0.05 5 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.00 0.01 0.02 6 1 -0.02 -0.03 0.04 -0.17 -0.21 0.33 0.11 0.13 -0.20 7 1 -0.03 0.06 -0.01 -0.17 0.38 -0.04 0.11 -0.25 0.03 8 1 0.05 0.00 0.00 0.41 0.02 0.04 -0.27 -0.01 -0.03 9 6 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 10 1 0.07 0.21 0.34 0.04 0.12 0.20 0.03 0.09 0.14 11 1 0.14 -0.37 0.03 0.09 -0.24 0.02 0.06 -0.15 0.01 12 1 0.15 0.19 -0.32 0.09 0.12 -0.20 0.06 0.07 -0.13 13 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 0.03 14 1 -0.07 0.00 -0.01 0.11 0.01 0.02 0.48 0.02 0.07 15 1 0.02 -0.05 0.00 -0.05 0.10 -0.01 -0.19 0.44 -0.03 16 1 0.01 0.03 0.05 -0.03 -0.07 -0.10 -0.10 -0.26 -0.39 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3095.5970 3188.2553 3188.2645 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8295 6.6406 6.6406 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.03 -0.02 -0.05 -0.05 -0.02 0.03 2 1 -0.12 -0.13 0.23 -0.08 -0.09 0.14 0.18 0.20 -0.35 3 1 0.28 0.02 0.03 0.30 0.03 0.03 0.38 0.03 0.05 4 1 -0.06 -0.14 -0.24 0.10 0.24 0.41 -0.02 -0.03 -0.04 5 6 0.00 -0.01 -0.02 0.04 -0.04 0.02 0.00 0.00 0.00 6 1 -0.12 -0.14 0.22 0.06 0.06 -0.10 -0.01 -0.01 0.02 7 1 -0.11 0.26 -0.03 -0.19 0.44 -0.05 0.01 -0.03 0.00 8 1 0.29 0.02 0.03 -0.34 -0.02 -0.03 0.00 0.00 0.00 9 6 0.02 0.00 0.00 -0.01 0.04 0.03 0.00 0.04 -0.03 10 1 -0.05 -0.15 -0.24 -0.07 -0.19 -0.31 0.00 0.02 0.01 11 1 -0.11 0.27 -0.02 0.12 -0.29 0.03 0.14 -0.36 0.02 12 1 -0.11 -0.14 0.23 0.02 0.03 -0.03 -0.16 -0.19 0.33 13 6 -0.01 -0.01 0.02 -0.01 0.02 0.01 0.05 -0.03 0.00 14 1 0.29 0.02 0.04 0.04 0.00 0.01 -0.38 -0.03 -0.06 15 1 -0.12 0.26 -0.02 0.06 -0.14 0.01 -0.16 0.38 -0.02 16 1 -0.06 -0.15 -0.24 -0.03 -0.06 -0.10 0.01 0.01 0.03 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3188.2943 3189.1605 3189.1872 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6408 6.6524 6.6525 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.01 0.01 0.05 -0.04 -0.02 0.01 2 1 0.08 0.09 -0.16 0.12 0.12 -0.21 0.11 0.12 -0.22 3 1 0.06 0.01 0.01 -0.11 -0.01 0.00 0.40 0.04 0.05 4 1 -0.03 -0.07 -0.12 -0.08 -0.19 -0.32 0.02 0.06 0.11 5 6 0.04 0.03 -0.03 0.03 -0.03 0.01 0.03 0.02 -0.02 6 1 -0.19 -0.23 0.37 0.05 0.05 -0.09 -0.15 -0.19 0.30 7 1 0.05 -0.11 0.01 -0.16 0.37 -0.04 0.05 -0.09 0.01 8 1 -0.36 -0.01 -0.04 -0.29 -0.02 -0.02 -0.28 -0.01 -0.03 9 6 -0.01 0.01 0.04 0.00 0.01 -0.05 0.00 -0.05 -0.01 10 1 -0.06 -0.18 -0.28 0.05 0.16 0.24 0.05 0.14 0.23 11 1 0.02 -0.05 0.01 0.03 -0.08 0.00 -0.14 0.36 -0.03 12 1 0.11 0.14 -0.22 -0.14 -0.18 0.31 0.04 0.04 -0.09 13 6 -0.03 -0.04 -0.03 -0.04 0.02 -0.01 0.01 0.04 0.03 14 1 0.30 0.01 0.04 0.39 0.02 0.06 -0.11 0.00 -0.01 15 1 -0.08 0.16 -0.01 0.12 -0.29 0.01 0.12 -0.26 0.02 16 1 0.10 0.25 0.39 0.01 0.05 0.06 -0.09 -0.21 -0.33 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3194.2258 3194.2500 3194.2583 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6654 6.6655 6.6656 IR Inten -- 0.7928 0.7920 0.7926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 0.01 0.00 -0.05 0.03 0.02 0.02 2 1 0.09 0.10 -0.18 -0.18 -0.20 0.35 -0.01 -0.01 0.02 3 1 0.37 0.03 0.05 -0.07 -0.01 -0.02 -0.31 -0.03 -0.03 4 1 0.02 0.07 0.12 0.08 0.18 0.30 -0.06 -0.15 -0.26 5 6 -0.06 0.02 0.00 0.01 0.04 -0.03 0.01 0.03 -0.02 6 1 0.04 0.06 -0.10 -0.16 -0.19 0.31 -0.11 -0.13 0.21 7 1 0.13 -0.33 0.04 0.11 -0.24 0.02 0.09 -0.21 0.02 8 1 0.48 0.03 0.05 -0.12 0.00 -0.01 -0.06 0.00 -0.01 9 6 0.00 0.02 0.00 0.01 0.02 -0.06 -0.01 0.05 0.02 10 1 -0.02 -0.06 -0.11 0.06 0.17 0.26 -0.07 -0.18 -0.30 11 1 0.07 -0.18 0.02 0.06 -0.16 0.00 0.16 -0.40 0.03 12 1 -0.01 -0.02 0.04 -0.19 -0.23 0.39 -0.03 -0.03 0.06 13 6 -0.05 0.02 -0.01 -0.01 -0.01 -0.01 0.01 0.05 0.03 14 1 0.45 0.03 0.06 0.14 0.01 0.02 -0.16 0.00 -0.02 15 1 0.15 -0.35 0.02 0.00 -0.01 0.00 0.13 -0.29 0.02 16 1 0.01 0.04 0.05 0.03 0.08 0.13 -0.10 -0.25 -0.38 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.90365 390.90721 390.91334 X 0.99914 0.03990 -0.01143 Y -0.04000 0.99916 -0.00858 Z 0.01108 0.00903 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22157 0.22157 0.22157 Rotational constants (GHZ): 4.61684 4.61680 4.61673 Zero-point vibrational energy 430807.2 (Joules/Mol) 102.96539 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 263.61 415.31 415.80 416.02 519.00 (Kelvin) 519.19 655.51 655.59 655.71 1058.44 1351.81 1351.93 1351.99 1549.05 1549.11 1549.27 1702.81 1702.95 1878.46 1878.51 1878.63 2092.77 2093.05 2093.15 2139.11 2139.16 2139.28 2160.70 2160.74 2175.22 2203.87 2203.96 2204.01 4441.51 4441.55 4441.60 4453.87 4587.18 4587.20 4587.24 4588.48 4588.52 4595.77 4595.81 4595.82 Zero-point correction= 0.164086 (Hartree/Particle) Thermal correction to Energy= 0.170734 Thermal correction to Enthalpy= 0.171679 Thermal correction to Gibbs Free Energy= 0.135154 Sum of electronic and zero-point Energies= -214.017187 Sum of electronic and thermal Energies= -214.010539 Sum of electronic and thermal Enthalpies= -214.009595 Sum of electronic and thermal Free Energies= -214.046119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.137 24.856 76.872 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.594 Vibrational 105.360 18.894 12.454 Vibration 1 0.631 1.863 2.295 Vibration 2 0.685 1.695 1.482 Vibration 3 0.686 1.694 1.480 Vibration 4 0.686 1.694 1.479 Vibration 5 0.735 1.553 1.119 Vibration 6 0.735 1.553 1.118 Vibration 7 0.814 1.349 0.779 Vibration 8 0.814 1.348 0.779 Vibration 9 0.814 1.348 0.779 Q Log10(Q) Ln(Q) Total Bot 0.681640D-62 -62.166445 -143.143530 Total V=0 0.203059D+14 13.307621 30.641931 Vib (Bot) 0.310771D-74 -74.507559 -171.559995 Vib (Bot) 1 0.109503D+01 0.039427 0.090783 Vib (Bot) 2 0.662976D+00 -0.178502 -0.411017 Vib (Bot) 3 0.662072D+00 -0.179094 -0.412380 Vib (Bot) 4 0.661671D+00 -0.179358 -0.412986 Vib (Bot) 5 0.507877D+00 -0.294242 -0.677516 Vib (Bot) 6 0.507647D+00 -0.294438 -0.677969 Vib (Bot) 7 0.374680D+00 -0.426340 -0.981684 Vib (Bot) 8 0.374616D+00 -0.426414 -0.981854 Vib (Bot) 9 0.374519D+00 -0.426526 -0.982112 Vib (V=0) 0.925779D+01 0.966507 2.225465 Vib (V=0) 1 0.170378D+01 0.231414 0.532851 Vib (V=0) 2 0.133038D+01 0.123977 0.285467 Vib (V=0) 3 0.132966D+01 0.123741 0.284925 Vib (V=0) 4 0.132934D+01 0.123637 0.284685 Vib (V=0) 5 0.121270D+01 0.083753 0.192848 Vib (V=0) 6 0.121253D+01 0.083694 0.192713 Vib (V=0) 7 0.112481D+01 0.051078 0.117612 Vib (V=0) 8 0.112477D+01 0.051064 0.117578 Vib (V=0) 9 0.112471D+01 0.051041 0.117527 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874900D+05 4.941958 11.379280 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017210 -0.000030391 -0.000050995 2 1 0.000004760 -0.000016696 0.000008080 3 1 0.000012771 0.000011629 -0.000012122 4 1 -0.000016633 0.000005153 0.000005985 5 6 0.000064629 0.000002212 0.000004017 6 1 0.000004183 -0.000018883 -0.000001485 7 1 -0.000003036 0.000010852 0.000015480 8 1 -0.000000075 0.000010284 -0.000020407 9 6 -0.000025128 -0.000032018 0.000054735 10 1 -0.000018615 0.000003071 0.000000483 11 1 0.000013551 0.000012281 0.000015191 12 1 0.000007355 -0.000017171 -0.000005207 13 6 -0.000020341 0.000059915 0.000004116 14 1 0.000009210 0.000003869 -0.000016667 15 1 0.000009058 0.000004402 0.000017235 16 1 -0.000020453 -0.000004439 -0.000002125 17 7 -0.000004026 -0.000004071 -0.000016313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064629 RMS 0.000020733 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076800 RMS 0.000017074 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00386 0.00386 0.00387 0.04777 Eigenvalues --- 0.04777 0.04778 0.04869 0.04869 0.04870 Eigenvalues --- 0.04941 0.04942 0.05223 0.05223 0.05224 Eigenvalues --- 0.12618 0.12619 0.12619 0.13211 0.13220 Eigenvalues --- 0.14410 0.16751 0.16754 0.16757 0.18165 Eigenvalues --- 0.18167 0.18169 0.19914 0.19917 0.29096 Eigenvalues --- 0.29103 0.29104 0.32995 0.35038 0.35038 Eigenvalues --- 0.35039 0.35130 0.35131 0.35236 0.35237 Eigenvalues --- 0.35237 0.35621 0.35622 0.35623 0.35721 Angle between quadratic step and forces= 72.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029257 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06016 -0.00002 0.00000 -0.00004 -0.00004 2.06012 R2 2.06016 -0.00002 0.00000 -0.00005 -0.00005 2.06011 R3 2.06016 -0.00002 0.00000 -0.00004 -0.00004 2.06012 R4 2.85265 -0.00006 0.00000 -0.00021 -0.00021 2.85243 R5 2.06016 -0.00002 0.00000 -0.00005 -0.00005 2.06011 R6 2.06015 -0.00002 0.00000 -0.00004 -0.00004 2.06011 R7 2.06016 -0.00002 0.00000 -0.00005 -0.00005 2.06011 R8 2.85263 -0.00007 0.00000 -0.00025 -0.00025 2.85238 R9 2.06016 -0.00002 0.00000 -0.00005 -0.00005 2.06011 R10 2.06016 -0.00002 0.00000 -0.00006 -0.00006 2.06010 R11 2.06016 -0.00002 0.00000 -0.00005 -0.00005 2.06011 R12 2.85266 -0.00008 0.00000 -0.00028 -0.00028 2.85238 R13 2.06016 -0.00002 0.00000 -0.00005 -0.00005 2.06011 R14 2.06016 -0.00002 0.00000 -0.00005 -0.00005 2.06011 R15 2.06016 -0.00002 0.00000 -0.00005 -0.00005 2.06011 R16 2.85264 -0.00007 0.00000 -0.00025 -0.00025 2.85239 A1 1.92073 -0.00001 0.00000 -0.00008 -0.00008 1.92065 A2 1.92071 -0.00001 0.00000 -0.00006 -0.00006 1.92065 A3 1.90045 0.00001 0.00000 0.00007 0.00007 1.90053 A4 1.92073 -0.00001 0.00000 -0.00008 -0.00008 1.92064 A5 1.90042 0.00001 0.00000 0.00007 0.00007 1.90049 A6 1.90043 0.00001 0.00000 0.00008 0.00008 1.90051 A7 1.92073 -0.00001 0.00000 -0.00009 -0.00009 1.92064 A8 1.92073 0.00000 0.00000 -0.00005 -0.00005 1.92068 A9 1.90046 0.00000 0.00000 0.00003 0.00003 1.90049 A10 1.92071 -0.00001 0.00000 -0.00008 -0.00008 1.92063 A11 1.90042 0.00001 0.00000 0.00010 0.00010 1.90052 A12 1.90042 0.00001 0.00000 0.00009 0.00009 1.90051 A13 1.92073 0.00000 0.00000 -0.00007 -0.00007 1.92066 A14 1.92073 0.00000 0.00000 -0.00006 -0.00006 1.92066 A15 1.90046 0.00000 0.00000 0.00003 0.00003 1.90049 A16 1.92071 0.00000 0.00000 -0.00005 -0.00005 1.92066 A17 1.90042 0.00001 0.00000 0.00008 0.00008 1.90050 A18 1.90042 0.00001 0.00000 0.00008 0.00008 1.90050 A19 1.92070 -0.00001 0.00000 -0.00006 -0.00006 1.92064 A20 1.92072 0.00000 0.00000 -0.00005 -0.00005 1.92067 A21 1.90043 0.00001 0.00000 0.00008 0.00008 1.90051 A22 1.92072 -0.00001 0.00000 -0.00008 -0.00008 1.92064 A23 1.90045 0.00001 0.00000 0.00007 0.00007 1.90052 A24 1.90044 0.00000 0.00000 0.00005 0.00005 1.90049 A25 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A26 1.91065 0.00000 0.00000 -0.00003 -0.00003 1.91062 A27 1.91062 0.00000 0.00000 -0.00003 -0.00003 1.91060 A28 1.91064 0.00000 0.00000 0.00001 0.00001 1.91065 A29 1.91060 0.00000 0.00000 0.00005 0.00005 1.91065 A30 1.91064 0.00000 0.00000 0.00001 0.00001 1.91065 D1 -1.04766 0.00000 0.00000 0.00057 0.00057 -1.04709 D2 1.04676 0.00000 0.00000 0.00056 0.00056 1.04732 D3 3.14118 0.00000 0.00000 0.00053 0.00053 -3.14148 D4 1.04675 0.00000 0.00000 0.00056 0.00056 1.04730 D5 3.14117 0.00000 0.00000 0.00054 0.00054 -3.14147 D6 -1.04760 0.00000 0.00000 0.00052 0.00052 -1.04708 D7 3.14114 0.00000 0.00000 0.00055 0.00055 -3.14150 D8 -1.04763 0.00000 0.00000 0.00053 0.00053 -1.04710 D9 1.04679 0.00000 0.00000 0.00051 0.00051 1.04729 D10 1.04732 0.00000 0.00000 -0.00009 -0.00009 1.04722 D11 -1.04711 0.00000 0.00000 -0.00005 -0.00005 -1.04717 D12 -3.14150 0.00000 0.00000 -0.00010 -0.00010 3.14158 D13 -3.14146 0.00000 0.00000 -0.00012 -0.00012 -3.14158 D14 1.04730 0.00000 0.00000 -0.00008 -0.00008 1.04722 D15 -1.04709 0.00000 0.00000 -0.00013 -0.00013 -1.04722 D16 -1.04710 0.00000 0.00000 -0.00010 -0.00010 -1.04720 D17 -3.14153 0.00000 0.00000 -0.00006 -0.00006 -3.14159 D18 1.04727 0.00000 0.00000 -0.00011 -0.00011 1.04716 D19 1.04771 0.00000 0.00000 -0.00052 -0.00052 1.04718 D20 -3.14106 0.00000 0.00000 -0.00055 -0.00055 3.14157 D21 -1.04670 0.00000 0.00000 -0.00047 -0.00047 -1.04717 D22 -3.14107 0.00000 0.00000 -0.00054 -0.00054 3.14158 D23 -1.04665 0.00000 0.00000 -0.00056 -0.00056 -1.04722 D24 1.04771 0.00000 0.00000 -0.00049 -0.00049 1.04722 D25 -1.04670 0.00000 0.00000 -0.00051 -0.00051 -1.04721 D26 1.04771 0.00000 0.00000 -0.00053 -0.00053 1.04718 D27 -3.14111 0.00000 0.00000 -0.00046 -0.00046 -3.14157 D28 1.04761 0.00000 0.00000 -0.00019 -0.00019 1.04741 D29 -1.04677 0.00000 0.00000 -0.00020 -0.00020 -1.04696 D30 -3.14116 0.00000 0.00000 -0.00024 -0.00024 -3.14140 D31 -3.14120 0.00000 0.00000 -0.00018 -0.00018 -3.14138 D32 1.04761 0.00000 0.00000 -0.00018 -0.00018 1.04743 D33 -1.04678 0.00000 0.00000 -0.00023 -0.00023 -1.04701 D34 -1.04679 0.00000 0.00000 -0.00020 -0.00020 -1.04700 D35 -3.14117 0.00000 0.00000 -0.00021 -0.00021 -3.14137 D36 1.04763 0.00000 0.00000 -0.00025 -0.00025 1.04738 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000933 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-5.601632D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5096 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5095 -DE/DX = -0.0001 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5096 -DE/DX = -0.0001 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5096 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.0496 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0486 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.888 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0495 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8859 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8865 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0497 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0499 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8882 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0484 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.886 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.886 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0497 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0496 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8885 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0487 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8858 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.886 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0482 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0494 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8865 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.049 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.888 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8872 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4714 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4725 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4707 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4716 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4693 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4718 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -60.0263 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 59.975 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -180.0238 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 59.9743 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -180.0244 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -60.0232 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -180.0261 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) -60.0248 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) 59.9765 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0067 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -59.9951 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 180.0051 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -179.9923 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 60.0058 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -59.994 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.9944 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) -179.9962 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.004 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 60.0291 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 180.0303 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -59.9714 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 180.03 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -59.9688 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0295 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -59.9718 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 60.0294 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -179.9723 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 60.0234 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -59.9753 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -179.975 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -179.9775 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 60.0238 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -59.9759 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -59.9768 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -179.9755 -DE/DX = 0.0 ! ! 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BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 17 minutes 9.3 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Feb 10 22:13:06 2015.