Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86310/Gau-19709.inp" -scrdir="/home/scan-user-1/run/86310/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 19710. 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 25-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6341134.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine opt=vti ght ---------------------------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- [N(CH3)4]+ frequency -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0.09839 0.37703 0. C 0.60153 1.08859 1.23243 H 0.23306 2.11456 1.22276 H 0.23281 0.56745 2.11613 H 1.69163 1.08295 1.22296 C 0.60135 -1.04613 0.00009 H 0.23265 -1.5507 0.89335 H 0.23273 -1.55077 -0.89317 H 1.69146 -1.03524 0.00013 C -1.41104 0.37722 -0.00007 H -1.76385 1.4087 -0.00013 H -1.76403 -0.13849 -0.89333 H -1.76412 -0.13842 0.8932 C 0.60164 1.08849 -1.23245 H 1.69175 1.08285 -1.22287 H 0.23302 0.56727 -2.11613 H 0.23317 2.11445 -1.22289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5094 estimate D2E/DX2 ! ! R2 R(1,6) 1.5094 estimate D2E/DX2 ! ! R3 R(1,10) 1.5094 estimate D2E/DX2 ! ! R4 R(1,14) 1.5094 estimate D2E/DX2 ! ! R5 R(2,3) 1.0902 estimate D2E/DX2 ! ! R6 R(2,4) 1.0902 estimate D2E/DX2 ! ! R7 R(2,5) 1.0902 estimate D2E/DX2 ! ! R8 R(6,7) 1.0902 estimate D2E/DX2 ! ! R9 R(6,8) 1.0902 estimate D2E/DX2 ! ! R10 R(6,9) 1.0902 estimate D2E/DX2 ! ! R11 R(10,11) 1.0902 estimate D2E/DX2 ! ! R12 R(10,12) 1.0902 estimate D2E/DX2 ! ! R13 R(10,13) 1.0902 estimate D2E/DX2 ! ! R14 R(14,15) 1.0902 estimate D2E/DX2 ! ! R15 R(14,16) 1.0902 estimate D2E/DX2 ! ! R16 R(14,17) 1.0902 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4728 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4698 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4708 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4728 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4698 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.8893 estimate D2E/DX2 ! ! A8 A(1,2,4) 108.8907 estimate D2E/DX2 ! ! A9 A(1,2,5) 108.8915 estimate D2E/DX2 ! ! A10 A(3,2,4) 110.0455 estimate D2E/DX2 ! ! A11 A(3,2,5) 110.0456 estimate D2E/DX2 ! ! A12 A(4,2,5) 110.0458 estimate D2E/DX2 ! ! A13 A(1,6,7) 108.8893 estimate D2E/DX2 ! ! A14 A(1,6,8) 108.8893 estimate D2E/DX2 ! ! A15 A(1,6,9) 108.8917 estimate D2E/DX2 ! ! A16 A(7,6,8) 110.0459 estimate D2E/DX2 ! ! A17 A(7,6,9) 110.0461 estimate D2E/DX2 ! ! A18 A(8,6,9) 110.0461 estimate D2E/DX2 ! ! A19 A(1,10,11) 108.8896 estimate D2E/DX2 ! ! A20 A(1,10,12) 108.8913 estimate D2E/DX2 ! ! A21 A(1,10,13) 108.8913 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.0452 estimate D2E/DX2 ! ! A23 A(11,10,13) 110.0451 estimate D2E/DX2 ! ! A24 A(12,10,13) 110.0459 estimate D2E/DX2 ! ! A25 A(1,14,15) 108.8915 estimate D2E/DX2 ! ! A26 A(1,14,16) 108.8907 estimate D2E/DX2 ! ! A27 A(1,14,17) 108.8893 estimate D2E/DX2 ! ! A28 A(15,14,16) 110.0458 estimate D2E/DX2 ! ! A29 A(15,14,17) 110.0456 estimate D2E/DX2 ! ! A30 A(16,14,17) 110.0454 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 179.9999 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0009 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0001 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -60.0004 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 59.9988 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 179.9997 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 59.997 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 179.9962 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -60.0029 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 59.9995 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 179.9984 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0011 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -59.9995 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 59.9994 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 179.9999 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -179.9985 estimate D2E/DX2 ! ! D17 D(14,1,6,8) -59.9996 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 60.0009 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 59.9991 estimate D2E/DX2 ! ! D20 D(2,1,10,12) 179.9984 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -60.0003 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 179.9999 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -60.0008 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 60.0006 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -59.9992 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 60.0001 estimate D2E/DX2 ! ! D27 D(14,1,10,13) -179.9986 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 60.0027 estimate D2E/DX2 ! ! D29 D(2,1,14,16) -179.9964 estimate D2E/DX2 ! ! D30 D(2,1,14,17) -59.9972 estimate D2E/DX2 ! ! D31 D(6,1,14,15) -60.0002 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 60.0007 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 179.9999 estimate D2E/DX2 ! ! D34 D(10,1,14,15) -179.9999 estimate D2E/DX2 ! ! D35 D(10,1,14,16) -59.999 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 60.0002 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.098391 0.377030 0.000000 2 6 0 0.601526 1.088594 1.232432 3 1 0 0.233056 2.114558 1.222755 4 1 0 0.232814 0.567453 2.116130 5 1 0 1.691632 1.082954 1.222957 6 6 0 0.601346 -1.046126 0.000085 7 1 0 0.232645 -1.550696 0.893346 8 1 0 0.232727 -1.550773 -0.893167 9 1 0 1.691457 -1.035240 0.000134 10 6 0 -1.411042 0.377215 -0.000071 11 1 0 -1.763849 1.408704 -0.000130 12 1 0 -1.764031 -0.138491 -0.893330 13 1 0 -1.764115 -0.138417 0.893197 14 6 0 0.601642 1.088489 -1.232445 15 1 0 1.691747 1.082853 -1.222866 16 1 0 0.233016 0.567270 -2.116134 17 1 0 0.233168 2.114453 -1.222893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509423 0.000000 3 H 2.128912 1.090168 0.000000 4 H 2.128929 1.090164 1.786520 0.000000 5 H 2.128936 1.090162 1.786519 1.786519 0.000000 6 C 1.509416 2.464895 3.408883 2.686466 2.686470 7 H 2.128901 2.686430 3.680027 2.445763 3.028762 8 H 2.128901 3.408877 4.232231 3.680048 3.680068 9 H 2.128935 2.686481 3.680076 3.028812 2.445821 10 C 1.509433 2.464864 2.686396 2.686403 3.408878 11 H 2.128917 2.686388 2.445671 3.028683 3.680001 12 H 2.128947 3.408880 3.680000 3.680027 4.232281 13 H 2.128947 2.686428 3.028729 2.445719 3.680038 14 C 1.509422 2.464877 2.686388 3.408881 2.686468 15 H 2.128937 2.686467 3.028738 3.680084 2.445823 16 H 2.128929 3.408881 3.679984 4.232264 3.680084 17 H 2.128913 2.686391 2.445648 3.679984 3.028744 6 7 8 9 10 6 C 0.000000 7 H 1.090159 0.000000 8 H 1.090159 1.786513 0.000000 9 H 1.090165 1.786520 1.786520 0.000000 10 C 2.464874 2.686399 2.686398 3.408890 0.000000 11 H 3.408862 3.679991 3.679991 4.232257 1.090157 12 H 2.686447 3.028737 2.445727 3.680059 1.090168 13 H 2.686446 2.445727 3.028733 3.680059 1.090167 14 C 2.464896 3.408877 2.686431 2.686480 2.464864 15 H 2.686473 3.680070 3.028767 2.445822 3.408878 16 H 2.686465 3.680048 2.445763 3.028808 2.686405 17 H 3.408884 4.232232 3.680027 3.680077 2.686395 11 12 13 14 15 11 H 0.000000 12 H 1.786510 0.000000 13 H 1.786510 1.786527 0.000000 14 C 2.686389 2.686427 3.408879 0.000000 15 H 3.680001 3.680038 4.232281 1.090162 0.000000 16 H 3.028688 2.445720 3.680027 1.090165 1.786519 17 H 2.445671 3.028725 3.680000 1.090168 1.786519 16 17 16 H 0.000000 17 H 1.786520 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174867 4.6174487 4.6174140 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0903650867 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473329. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181273221 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19645 -0.92556 -0.92556 -0.92555 -0.80746 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06862 -0.06663 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37132 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54824 0.54825 0.54825 0.62479 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67851 0.67852 0.67852 0.67968 Alpha virt. eigenvalues -- 0.73003 0.73119 0.73119 0.73119 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27494 1.27495 1.27497 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58820 1.61879 1.61880 Alpha virt. eigenvalues -- 1.61881 1.63902 1.63902 1.69275 1.69276 Alpha virt. eigenvalues -- 1.69278 1.82226 1.82226 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86857 1.86858 1.86859 1.90598 1.91320 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92364 1.92365 2.10497 Alpha virt. eigenvalues -- 2.10498 2.10499 2.21820 2.21821 2.21821 Alpha virt. eigenvalues -- 2.40721 2.40721 2.44140 2.44141 2.44142 Alpha virt. eigenvalues -- 2.47240 2.47842 2.47842 2.47843 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66409 2.71267 2.71267 2.75276 Alpha virt. eigenvalues -- 2.75277 2.75277 2.95984 3.03761 3.03761 Alpha virt. eigenvalues -- 3.03761 3.20524 3.20525 3.20525 3.23326 Alpha virt. eigenvalues -- 3.23327 3.23328 3.32453 3.32453 3.96324 Alpha virt. eigenvalues -- 4.31130 4.33175 4.33175 4.33176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780347 0.240685 -0.028840 -0.028838 -0.028838 0.240683 2 C 0.240685 4.928704 0.390122 0.390122 0.390122 -0.045923 3 H -0.028840 0.390122 0.499901 -0.023037 -0.023036 0.003862 4 H -0.028838 0.390122 -0.023037 0.499896 -0.023036 -0.002990 5 H -0.028838 0.390122 -0.023036 -0.023036 0.499893 -0.002989 6 C 0.240683 -0.045923 0.003862 -0.002990 -0.002989 4.928681 7 H -0.028839 -0.002990 0.000010 0.003156 -0.000389 0.390123 8 H -0.028839 0.003862 -0.000192 0.000010 0.000010 0.390123 9 H -0.028838 -0.002990 0.000010 -0.000389 0.003155 0.390122 10 C 0.240689 -0.045927 -0.002990 -0.002990 0.003862 -0.045925 11 H -0.028839 -0.002990 0.003156 -0.000389 0.000010 0.003862 12 H -0.028838 0.003862 0.000010 0.000010 -0.000192 -0.002990 13 H -0.028838 -0.002990 -0.000389 0.003156 0.000010 -0.002990 14 C 0.240685 -0.045925 -0.002990 0.003862 -0.002989 -0.045923 15 H -0.028838 -0.002989 -0.000389 0.000010 0.003155 -0.002989 16 H -0.028838 0.003862 0.000010 -0.000192 0.000010 -0.002990 17 H -0.028840 -0.002990 0.003156 0.000010 -0.000389 0.003862 7 8 9 10 11 12 1 N -0.028839 -0.028839 -0.028838 0.240689 -0.028839 -0.028838 2 C -0.002990 0.003862 -0.002990 -0.045927 -0.002990 0.003862 3 H 0.000010 -0.000192 0.000010 -0.002990 0.003156 0.000010 4 H 0.003156 0.000010 -0.000389 -0.002990 -0.000389 0.000010 5 H -0.000389 0.000010 0.003155 0.003862 0.000010 -0.000192 6 C 0.390123 0.390123 0.390122 -0.045925 0.003862 -0.002990 7 H 0.499901 -0.023037 -0.023037 -0.002990 0.000010 -0.000389 8 H -0.023037 0.499901 -0.023037 -0.002990 0.000010 0.003156 9 H -0.023037 -0.023037 0.499896 0.003862 -0.000192 0.000010 10 C -0.002990 -0.002990 0.003862 4.928719 0.390123 0.390120 11 H 0.000010 0.000010 -0.000192 0.390123 0.499896 -0.023036 12 H -0.000389 0.003156 0.000010 0.390120 -0.023036 0.499893 13 H 0.003156 -0.000389 0.000010 0.390121 -0.023036 -0.023036 14 C 0.003862 -0.002990 -0.002990 -0.045927 -0.002990 -0.002990 15 H 0.000010 -0.000389 0.003155 0.003862 0.000010 0.000010 16 H 0.000010 0.003156 -0.000389 -0.002990 -0.000389 0.003156 17 H -0.000192 0.000010 0.000010 -0.002990 0.003156 -0.000389 13 14 15 16 17 1 N -0.028838 0.240685 -0.028838 -0.028838 -0.028840 2 C -0.002990 -0.045925 -0.002989 0.003862 -0.002990 3 H -0.000389 -0.002990 -0.000389 0.000010 0.003156 4 H 0.003156 0.003862 0.000010 -0.000192 0.000010 5 H 0.000010 -0.002989 0.003155 0.000010 -0.000389 6 C -0.002990 -0.045923 -0.002989 -0.002990 0.003862 7 H 0.003156 0.003862 0.000010 0.000010 -0.000192 8 H -0.000389 -0.002990 -0.000389 0.003156 0.000010 9 H 0.000010 -0.002990 0.003155 -0.000389 0.000010 10 C 0.390121 -0.045927 0.003862 -0.002990 -0.002990 11 H -0.023036 -0.002990 0.000010 -0.000389 0.003156 12 H -0.023036 -0.002990 0.000010 0.003156 -0.000389 13 H 0.499893 0.003862 -0.000192 0.000010 0.000010 14 C 0.003862 4.928704 0.390122 0.390122 0.390122 15 H -0.000192 0.390122 0.499893 -0.023036 -0.023036 16 H 0.000010 0.390122 -0.023036 0.499896 -0.023037 17 H 0.000010 0.390122 -0.023036 -0.023037 0.499901 Mulliken charges: 1 1 N -0.397027 2 C -0.195627 3 H 0.181625 4 H 0.181628 5 H 0.181630 6 C -0.195610 7 H 0.181623 8 H 0.181623 9 H 0.181628 10 C -0.195638 11 H 0.181628 12 H 0.181631 13 H 0.181631 14 C -0.195627 15 H 0.181630 16 H 0.181628 17 H 0.181625 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397027 2 C 0.349256 6 C 0.349264 10 C 0.349250 14 C 0.349256 Electronic spatial extent (au): = 469.8932 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4725 Y= 1.8110 Z= 0.0000 Tot= 1.8716 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.7912 YY= -25.1550 ZZ= -25.8377 XY= 0.1781 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1966 YY= 0.4397 ZZ= -0.2431 XY= 0.1781 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.7584 YYY= -29.7736 ZZZ= 0.0000 XYY= -1.9052 XXY= -9.7243 XXZ= -0.0001 XZZ= -1.9724 YZZ= -8.9370 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -170.2739 YYYY= -194.6768 ZZZZ= -171.5192 XXXY= -3.3035 XXXZ= 0.0006 YYYX= -6.7958 YYYZ= -0.0001 ZZZX= -0.0010 ZZZY= 0.0006 XXYY= -64.1690 XXZZ= -60.4996 YYZZ= -60.2415 XXYZ= -0.0005 YYXZ= 0.0004 ZZXY= 3.8481 N-N= 2.130903650867D+02 E-N=-9.116413985789D+02 KE= 2.120121112117D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000456 0.000000239 0.000000167 2 6 0.000000194 0.000000592 -0.000000521 3 1 0.000000017 -0.000000119 0.000000094 4 1 -0.000000204 -0.000000254 0.000000421 5 1 0.000000006 -0.000000022 0.000000008 6 6 0.000000470 -0.000000570 -0.000000472 7 1 -0.000000028 0.000000028 0.000000169 8 1 0.000000065 0.000000140 0.000000134 9 1 -0.000000422 0.000000056 0.000000053 10 6 0.000000520 -0.000000427 -0.000000220 11 1 -0.000000048 0.000000325 -0.000000028 12 1 -0.000000033 0.000000062 0.000000084 13 1 -0.000000106 -0.000000095 0.000000145 14 6 -0.000000085 0.000000337 -0.000000179 15 1 0.000000084 -0.000000024 0.000000077 16 1 -0.000000040 0.000000023 0.000000058 17 1 0.000000064 -0.000000291 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000592 RMS 0.000000251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000531 RMS 0.000000120 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00244 0.00244 0.00244 0.00244 0.04745 Eigenvalues --- 0.04745 0.04746 0.05832 0.05832 0.05832 Eigenvalues --- 0.05832 0.05832 0.05832 0.05832 0.05832 Eigenvalues --- 0.14390 0.14390 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 0.31408 Eigenvalues --- 0.31409 0.31409 0.31409 0.34793 0.34793 Eigenvalues --- 0.34793 0.34793 0.34794 0.34794 0.34794 Eigenvalues --- 0.34794 0.34794 0.34794 0.34794 0.34794 RFO step: Lambda= 0.00000000D+00 EMin= 2.44191335D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 R2 2.85238 0.00000 0.00000 0.00000 0.00000 2.85238 R3 2.85242 0.00000 0.00000 0.00000 0.00000 2.85241 R4 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 R5 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R9 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R12 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R13 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 A1 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A2 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A7 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A8 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A9 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A10 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A11 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A12 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A13 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A14 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A15 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A16 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A17 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A18 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A19 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A20 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A21 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A22 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A23 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A24 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A25 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A26 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A27 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A28 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A29 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A30 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04714 0.00000 0.00000 0.00000 0.00000 1.04715 D8 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D9 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 D10 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D11 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 D12 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D13 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D14 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D17 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D18 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D19 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D20 3.14157 0.00000 0.00000 0.00000 0.00000 3.14156 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D24 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D25 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D28 1.04724 0.00000 0.00000 0.00000 0.00000 1.04725 D29 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D30 -1.04715 0.00000 0.00000 0.00000 0.00000 -1.04715 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.172469D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5094 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5094 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5094 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0902 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0902 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0902 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0902 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0902 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0902 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0902 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0902 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0902 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0902 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4728 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4698 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4712 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4708 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4728 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4698 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8893 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.8907 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.8915 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.0455 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.0456 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.0458 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.8893 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.8893 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.8917 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.0459 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0461 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0461 -DE/DX = 0.0 ! ! A19 A(1,10,11) 108.8896 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.8913 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.8913 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0452 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.0451 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.0459 -DE/DX = 0.0 ! ! A25 A(1,14,15) 108.8915 -DE/DX = 0.0 ! ! A26 A(1,14,16) 108.8907 -DE/DX = 0.0 ! ! A27 A(1,14,17) 108.8893 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.0458 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.0456 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.0454 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -180.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.0009 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.0001 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -60.0004 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 59.9988 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 179.9997 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 59.997 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 179.9962 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -60.0029 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 59.9995 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 179.9984 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.0011 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -59.9995 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 59.9994 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 179.9999 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -179.9985 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -59.9996 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 60.0009 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 59.9991 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 179.9984 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -60.0003 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 179.9999 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -60.0008 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 60.0006 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -59.9992 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.0001 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.9986 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 60.0027 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) -179.9964 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -59.9972 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) -60.0002 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 60.0007 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 179.9999 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) -179.9999 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -59.999 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 60.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.098391 0.377030 0.000000 2 6 0 0.601526 1.088594 1.232432 3 1 0 0.233056 2.114558 1.222755 4 1 0 0.232814 0.567453 2.116130 5 1 0 1.691632 1.082954 1.222957 6 6 0 0.601346 -1.046126 0.000085 7 1 0 0.232645 -1.550696 0.893346 8 1 0 0.232727 -1.550773 -0.893167 9 1 0 1.691457 -1.035240 0.000134 10 6 0 -1.411042 0.377215 -0.000071 11 1 0 -1.763849 1.408704 -0.000130 12 1 0 -1.764031 -0.138491 -0.893330 13 1 0 -1.764115 -0.138417 0.893197 14 6 0 0.601642 1.088489 -1.232445 15 1 0 1.691747 1.082853 -1.222866 16 1 0 0.233016 0.567270 -2.116134 17 1 0 0.233168 2.114453 -1.222893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509423 0.000000 3 H 2.128912 1.090168 0.000000 4 H 2.128929 1.090164 1.786520 0.000000 5 H 2.128936 1.090162 1.786519 1.786519 0.000000 6 C 1.509416 2.464895 3.408883 2.686466 2.686470 7 H 2.128901 2.686430 3.680027 2.445763 3.028762 8 H 2.128901 3.408877 4.232231 3.680048 3.680068 9 H 2.128935 2.686481 3.680076 3.028812 2.445821 10 C 1.509433 2.464864 2.686396 2.686403 3.408878 11 H 2.128917 2.686388 2.445671 3.028683 3.680001 12 H 2.128947 3.408880 3.680000 3.680027 4.232281 13 H 2.128947 2.686428 3.028729 2.445719 3.680038 14 C 1.509422 2.464877 2.686388 3.408881 2.686468 15 H 2.128937 2.686467 3.028738 3.680084 2.445823 16 H 2.128929 3.408881 3.679984 4.232264 3.680084 17 H 2.128913 2.686391 2.445648 3.679984 3.028744 6 7 8 9 10 6 C 0.000000 7 H 1.090159 0.000000 8 H 1.090159 1.786513 0.000000 9 H 1.090165 1.786520 1.786520 0.000000 10 C 2.464874 2.686399 2.686398 3.408890 0.000000 11 H 3.408862 3.679991 3.679991 4.232257 1.090157 12 H 2.686447 3.028737 2.445727 3.680059 1.090168 13 H 2.686446 2.445727 3.028733 3.680059 1.090167 14 C 2.464896 3.408877 2.686431 2.686480 2.464864 15 H 2.686473 3.680070 3.028767 2.445822 3.408878 16 H 2.686465 3.680048 2.445763 3.028808 2.686405 17 H 3.408884 4.232232 3.680027 3.680077 2.686395 11 12 13 14 15 11 H 0.000000 12 H 1.786510 0.000000 13 H 1.786510 1.786527 0.000000 14 C 2.686389 2.686427 3.408879 0.000000 15 H 3.680001 3.680038 4.232281 1.090162 0.000000 16 H 3.028688 2.445720 3.680027 1.090165 1.786519 17 H 2.445671 3.028725 3.680000 1.090168 1.786519 16 17 16 H 0.000000 17 H 1.786520 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174867 4.6174487 4.6174140 1\1\GINC-CX1-15-34-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\25 -Jan-2014\0\\# freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultr afine opt=vtight\\[N(CH3)4]+ frequency\\1,1\N,0.098391,0.37703,0.\C,0. 601526,1.088594,1.232432\H,0.233056,2.114558,1.222755\H,0.232814,0.567 453,2.11613\H,1.691632,1.082954,1.222957\C,0.601346,-1.046126,0.000085 \H,0.232645,-1.550696,0.893346\H,0.232727,-1.550773,-0.893167\H,1.6914 57,-1.03524,0.000134\C,-1.411042,0.377215,-0.000071\H,-1.763849,1.4087 04,-0.00013\H,-1.764031,-0.138491,-0.89333\H,-1.764115,-0.138417,0.893 197\C,0.601642,1.088489,-1.232445\H,1.691747,1.082853,-1.222866\H,0.23 3016,0.56727,-2.116134\H,0.233168,2.114453,-1.222893\\Version=ES64L-G0 9RevD.01\HF=-214.1812732\RMSD=3.887e-09\RMSF=2.508e-07\Dipole=-0.00001 14,0.0000085,0.\Quadrupole=-0.1461603,0.3268786,-0.1807183,0.13245,-0. 0000012,-0.0000021\PG=C01 [X(C4H12N1)]\\@ ONE THORN OF EXPERIENCE IS WORTH A WHOLE WILDERNESS OF WARNING.... LOWELL - AMONG MY BOOKS Job cpu time: 0 days 0 hours 1 minutes 39.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 25 15:15:00 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=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=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" -------------------- [N(CH3)4]+ frequency -------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.098391,0.37703,0. C,0,0.601526,1.088594,1.232432 H,0,0.233056,2.114558,1.222755 H,0,0.232814,0.567453,2.11613 H,0,1.691632,1.082954,1.222957 C,0,0.601346,-1.046126,0.000085 H,0,0.232645,-1.550696,0.893346 H,0,0.232727,-1.550773,-0.893167 H,0,1.691457,-1.03524,0.000134 C,0,-1.411042,0.377215,-0.000071 H,0,-1.763849,1.408704,-0.00013 H,0,-1.764031,-0.138491,-0.89333 H,0,-1.764115,-0.138417,0.893197 C,0,0.601642,1.088489,-1.232445 H,0,1.691747,1.082853,-1.222866 H,0,0.233016,0.56727,-2.116134 H,0,0.233168,2.114453,-1.222893 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5094 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5094 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5094 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.5094 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0902 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0902 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0902 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0902 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0902 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.0902 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0902 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0902 calculate D2E/DX2 analytically ! ! R16 R(14,17) 1.0902 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.4728 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.4698 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 109.4708 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 109.4728 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 109.4698 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.8893 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 108.8907 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 108.8915 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 110.0455 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 110.0456 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 110.0458 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 108.8893 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 108.8893 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 108.8917 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 110.0459 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 110.0461 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 110.0461 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 108.8896 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 108.8913 calculate D2E/DX2 analytically ! ! A21 A(1,10,13) 108.8913 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.0452 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 110.0451 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 110.0459 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 108.8915 calculate D2E/DX2 analytically ! ! A26 A(1,14,16) 108.8907 calculate D2E/DX2 analytically ! ! A27 A(1,14,17) 108.8893 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 110.0458 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 110.0456 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 110.0454 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 179.9999 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -60.0009 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 60.0001 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -60.0004 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) 59.9988 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) 179.9997 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) 59.997 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,4) 179.9962 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,5) -60.0029 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 59.9995 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) 179.9984 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) -60.0011 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) -59.9995 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) 59.9994 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) 179.9999 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,7) -179.9985 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,8) -59.9996 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,9) 60.0009 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) 59.9991 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,12) 179.9984 calculate D2E/DX2 analytically ! ! D21 D(2,1,10,13) -60.0003 calculate D2E/DX2 analytically ! ! D22 D(6,1,10,11) 179.9999 calculate D2E/DX2 analytically ! ! D23 D(6,1,10,12) -60.0008 calculate D2E/DX2 analytically ! ! D24 D(6,1,10,13) 60.0006 calculate D2E/DX2 analytically ! ! D25 D(14,1,10,11) -59.9992 calculate D2E/DX2 analytically ! ! D26 D(14,1,10,12) 60.0001 calculate D2E/DX2 analytically ! ! D27 D(14,1,10,13) -179.9986 calculate D2E/DX2 analytically ! ! D28 D(2,1,14,15) 60.0027 calculate D2E/DX2 analytically ! ! D29 D(2,1,14,16) -179.9964 calculate D2E/DX2 analytically ! ! D30 D(2,1,14,17) -59.9972 calculate D2E/DX2 analytically ! ! D31 D(6,1,14,15) -60.0002 calculate D2E/DX2 analytically ! ! D32 D(6,1,14,16) 60.0007 calculate D2E/DX2 analytically ! ! D33 D(6,1,14,17) 179.9999 calculate D2E/DX2 analytically ! ! D34 D(10,1,14,15) -179.9999 calculate D2E/DX2 analytically ! ! D35 D(10,1,14,16) -59.999 calculate D2E/DX2 analytically ! ! D36 D(10,1,14,17) 60.0002 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 7 0 0.098391 0.377030 0.000000 2 6 0 0.601526 1.088594 1.232432 3 1 0 0.233056 2.114558 1.222755 4 1 0 0.232814 0.567453 2.116130 5 1 0 1.691632 1.082954 1.222957 6 6 0 0.601346 -1.046126 0.000085 7 1 0 0.232645 -1.550696 0.893346 8 1 0 0.232727 -1.550773 -0.893167 9 1 0 1.691457 -1.035240 0.000134 10 6 0 -1.411042 0.377215 -0.000071 11 1 0 -1.763849 1.408704 -0.000130 12 1 0 -1.764031 -0.138491 -0.893330 13 1 0 -1.764115 -0.138417 0.893197 14 6 0 0.601642 1.088489 -1.232445 15 1 0 1.691747 1.082853 -1.222866 16 1 0 0.233016 0.567270 -2.116134 17 1 0 0.233168 2.114453 -1.222893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509423 0.000000 3 H 2.128912 1.090168 0.000000 4 H 2.128929 1.090164 1.786520 0.000000 5 H 2.128936 1.090162 1.786519 1.786519 0.000000 6 C 1.509416 2.464895 3.408883 2.686466 2.686470 7 H 2.128901 2.686430 3.680027 2.445763 3.028762 8 H 2.128901 3.408877 4.232231 3.680048 3.680068 9 H 2.128935 2.686481 3.680076 3.028812 2.445821 10 C 1.509433 2.464864 2.686396 2.686403 3.408878 11 H 2.128917 2.686388 2.445671 3.028683 3.680001 12 H 2.128947 3.408880 3.680000 3.680027 4.232281 13 H 2.128947 2.686428 3.028729 2.445719 3.680038 14 C 1.509422 2.464877 2.686388 3.408881 2.686468 15 H 2.128937 2.686467 3.028738 3.680084 2.445823 16 H 2.128929 3.408881 3.679984 4.232264 3.680084 17 H 2.128913 2.686391 2.445648 3.679984 3.028744 6 7 8 9 10 6 C 0.000000 7 H 1.090159 0.000000 8 H 1.090159 1.786513 0.000000 9 H 1.090165 1.786520 1.786520 0.000000 10 C 2.464874 2.686399 2.686398 3.408890 0.000000 11 H 3.408862 3.679991 3.679991 4.232257 1.090157 12 H 2.686447 3.028737 2.445727 3.680059 1.090168 13 H 2.686446 2.445727 3.028733 3.680059 1.090167 14 C 2.464896 3.408877 2.686431 2.686480 2.464864 15 H 2.686473 3.680070 3.028767 2.445822 3.408878 16 H 2.686465 3.680048 2.445763 3.028808 2.686405 17 H 3.408884 4.232232 3.680027 3.680077 2.686395 11 12 13 14 15 11 H 0.000000 12 H 1.786510 0.000000 13 H 1.786510 1.786527 0.000000 14 C 2.686389 2.686427 3.408879 0.000000 15 H 3.680001 3.680038 4.232281 1.090162 0.000000 16 H 3.028688 2.445720 3.680027 1.090165 1.786519 17 H 2.445671 3.028725 3.680000 1.090168 1.786519 16 17 16 H 0.000000 17 H 1.786520 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174867 4.6174487 4.6174140 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0903650867 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 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=43473329. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273221 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -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 2.15D+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= 7.42D-01 1.89D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 9.76D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 3.01D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 6.42D-06. 13 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.41D-13 1.31D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 1.87D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 271 with 54 vectors. Isotropic polarizability for W= 0.000000 47.61 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. ********************************************************************** Alpha occ. eigenvalues -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19645 -0.92556 -0.92556 -0.92555 -0.80746 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06862 -0.06663 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37132 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54824 0.54825 0.54825 0.62479 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67851 0.67852 0.67852 0.67968 Alpha virt. eigenvalues -- 0.73003 0.73119 0.73119 0.73119 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27494 1.27495 1.27497 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58820 1.61879 1.61880 Alpha virt. eigenvalues -- 1.61881 1.63902 1.63902 1.69275 1.69276 Alpha virt. eigenvalues -- 1.69278 1.82226 1.82226 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86857 1.86858 1.86859 1.90598 1.91320 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92364 1.92365 2.10497 Alpha virt. eigenvalues -- 2.10498 2.10499 2.21820 2.21821 2.21821 Alpha virt. eigenvalues -- 2.40721 2.40721 2.44140 2.44141 2.44142 Alpha virt. eigenvalues -- 2.47240 2.47842 2.47842 2.47843 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66409 2.71267 2.71267 2.75276 Alpha virt. eigenvalues -- 2.75277 2.75277 2.95984 3.03761 3.03761 Alpha virt. eigenvalues -- 3.03761 3.20524 3.20525 3.20525 3.23326 Alpha virt. eigenvalues -- 3.23327 3.23328 3.32453 3.32453 3.96324 Alpha virt. eigenvalues -- 4.31130 4.33175 4.33175 4.33176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780347 0.240685 -0.028840 -0.028838 -0.028838 0.240683 2 C 0.240685 4.928704 0.390122 0.390122 0.390122 -0.045923 3 H -0.028840 0.390122 0.499901 -0.023037 -0.023036 0.003862 4 H -0.028838 0.390122 -0.023037 0.499896 -0.023036 -0.002990 5 H -0.028838 0.390122 -0.023036 -0.023036 0.499893 -0.002989 6 C 0.240683 -0.045923 0.003862 -0.002990 -0.002989 4.928681 7 H -0.028839 -0.002990 0.000010 0.003156 -0.000389 0.390123 8 H -0.028839 0.003862 -0.000192 0.000010 0.000010 0.390123 9 H -0.028838 -0.002990 0.000010 -0.000389 0.003155 0.390122 10 C 0.240689 -0.045927 -0.002990 -0.002990 0.003862 -0.045925 11 H -0.028839 -0.002990 0.003156 -0.000389 0.000010 0.003862 12 H -0.028838 0.003862 0.000010 0.000010 -0.000192 -0.002990 13 H -0.028838 -0.002990 -0.000389 0.003156 0.000010 -0.002990 14 C 0.240685 -0.045925 -0.002990 0.003862 -0.002989 -0.045923 15 H -0.028838 -0.002989 -0.000389 0.000010 0.003155 -0.002989 16 H -0.028838 0.003862 0.000010 -0.000192 0.000010 -0.002990 17 H -0.028840 -0.002990 0.003156 0.000010 -0.000389 0.003862 7 8 9 10 11 12 1 N -0.028839 -0.028839 -0.028838 0.240689 -0.028839 -0.028838 2 C -0.002990 0.003862 -0.002990 -0.045927 -0.002990 0.003862 3 H 0.000010 -0.000192 0.000010 -0.002990 0.003156 0.000010 4 H 0.003156 0.000010 -0.000389 -0.002990 -0.000389 0.000010 5 H -0.000389 0.000010 0.003155 0.003862 0.000010 -0.000192 6 C 0.390123 0.390123 0.390122 -0.045925 0.003862 -0.002990 7 H 0.499901 -0.023037 -0.023037 -0.002990 0.000010 -0.000389 8 H -0.023037 0.499901 -0.023037 -0.002990 0.000010 0.003156 9 H -0.023037 -0.023037 0.499896 0.003862 -0.000192 0.000010 10 C -0.002990 -0.002990 0.003862 4.928719 0.390123 0.390120 11 H 0.000010 0.000010 -0.000192 0.390123 0.499896 -0.023036 12 H -0.000389 0.003156 0.000010 0.390120 -0.023036 0.499894 13 H 0.003156 -0.000389 0.000010 0.390121 -0.023036 -0.023036 14 C 0.003862 -0.002990 -0.002990 -0.045927 -0.002990 -0.002990 15 H 0.000010 -0.000389 0.003155 0.003862 0.000010 0.000010 16 H 0.000010 0.003156 -0.000389 -0.002990 -0.000389 0.003156 17 H -0.000192 0.000010 0.000010 -0.002990 0.003156 -0.000389 13 14 15 16 17 1 N -0.028838 0.240685 -0.028838 -0.028838 -0.028840 2 C -0.002990 -0.045925 -0.002989 0.003862 -0.002990 3 H -0.000389 -0.002990 -0.000389 0.000010 0.003156 4 H 0.003156 0.003862 0.000010 -0.000192 0.000010 5 H 0.000010 -0.002989 0.003155 0.000010 -0.000389 6 C -0.002990 -0.045923 -0.002989 -0.002990 0.003862 7 H 0.003156 0.003862 0.000010 0.000010 -0.000192 8 H -0.000389 -0.002990 -0.000389 0.003156 0.000010 9 H 0.000010 -0.002990 0.003155 -0.000389 0.000010 10 C 0.390121 -0.045927 0.003862 -0.002990 -0.002990 11 H -0.023036 -0.002990 0.000010 -0.000389 0.003156 12 H -0.023036 -0.002990 0.000010 0.003156 -0.000389 13 H 0.499894 0.003862 -0.000192 0.000010 0.000010 14 C 0.003862 4.928704 0.390122 0.390122 0.390122 15 H -0.000192 0.390122 0.499893 -0.023036 -0.023036 16 H 0.000010 0.390122 -0.023036 0.499896 -0.023037 17 H 0.000010 0.390122 -0.023036 -0.023037 0.499901 Mulliken charges: 1 1 N -0.397027 2 C -0.195627 3 H 0.181625 4 H 0.181628 5 H 0.181630 6 C -0.195610 7 H 0.181623 8 H 0.181623 9 H 0.181628 10 C -0.195638 11 H 0.181628 12 H 0.181631 13 H 0.181631 14 C -0.195627 15 H 0.181630 16 H 0.181628 17 H 0.181625 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397027 2 C 0.349256 6 C 0.349264 10 C 0.349250 14 C 0.349256 APT charges: 1 1 N -0.362949 2 C 0.190846 3 H 0.049962 4 H 0.049968 5 H 0.049966 6 C 0.190846 7 H 0.049959 8 H 0.049959 9 H 0.049964 10 C 0.190839 11 H 0.049966 12 H 0.049966 13 H 0.049966 14 C 0.190846 15 H 0.049966 16 H 0.049968 17 H 0.049962 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.362949 2 C 0.340743 6 C 0.340728 10 C 0.340737 14 C 0.340742 Electronic spatial extent (au): = 469.8932 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4725 Y= 1.8110 Z= 0.0000 Tot= 1.8717 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.7912 YY= -25.1549 ZZ= -25.8377 XY= 0.1781 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1966 YY= 0.4397 ZZ= -0.2431 XY= 0.1781 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.7584 YYY= -29.7735 ZZZ= 0.0000 XYY= -1.9052 XXY= -9.7243 XXZ= -0.0001 XZZ= -1.9724 YZZ= -8.9370 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -170.2739 YYYY= -194.6768 ZZZZ= -171.5192 XXXY= -3.3035 XXXZ= 0.0006 YYYX= -6.7958 YYYZ= -0.0001 ZZZX= -0.0010 ZZZY= 0.0006 XXYY= -64.1690 XXZZ= -60.4996 YYZZ= -60.2415 XXYZ= -0.0005 YYXZ= 0.0004 ZZXY= 3.8481 N-N= 2.130903650867D+02 E-N=-9.116414004247D+02 KE= 2.120121118783D+02 Exact polarizability: 47.613 0.000 47.613 0.000 0.000 47.613 Approx polarizability: 63.537 0.000 63.536 0.000 0.000 63.537 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 --- -5.4439 -2.1088 -0.0004 0.0006 0.0006 4.0170 Low frequencies --- 183.7606 288.3973 288.8973 Diagonal vibrational polarizability: 1.4006124 1.4002888 1.4006980 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 -- 183.7603 288.3972 288.8973 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0201 0.0506 0.0508 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.01 -0.02 -0.01 0.02 -0.01 3 1 0.23 0.08 -0.14 0.10 0.04 -0.07 -0.25 -0.06 0.12 4 1 -0.23 0.17 0.00 -0.05 0.08 0.00 0.21 -0.13 0.00 5 1 0.00 -0.25 0.14 0.02 -0.07 0.01 -0.01 0.27 -0.14 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.03 7 1 0.24 0.08 0.14 -0.39 -0.13 -0.23 0.10 0.06 0.10 8 1 -0.24 -0.08 0.14 0.39 0.13 -0.23 -0.10 -0.06 0.10 9 1 0.00 0.00 -0.29 0.00 0.00 0.49 0.00 0.00 -0.10 10 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 11 1 0.00 0.00 0.29 0.00 0.00 0.32 0.00 0.00 0.38 12 1 0.00 0.25 -0.15 -0.02 0.25 -0.11 0.01 0.35 -0.22 13 1 0.00 -0.25 -0.15 0.02 -0.25 -0.11 -0.01 -0.35 -0.22 14 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.01 -0.02 -0.01 15 1 0.00 0.25 0.14 -0.02 0.07 0.01 0.01 -0.26 -0.13 16 1 0.23 -0.17 0.00 0.05 -0.08 0.00 -0.20 0.13 0.00 17 1 -0.23 -0.08 -0.14 -0.10 -0.04 -0.07 0.24 0.06 0.11 4 5 6 A A A Frequencies -- 289.1355 360.9400 361.1013 Red. masses -- 1.0331 2.3450 2.3457 Frc consts -- 0.0509 0.1800 0.1802 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 -0.08 -0.12 0.10 0.14 -0.10 0.00 3 1 -0.31 -0.12 0.21 -0.08 -0.12 0.21 0.25 -0.06 0.12 4 1 0.35 -0.25 0.00 -0.17 -0.24 -0.01 0.20 -0.14 0.00 5 1 0.01 0.33 -0.21 -0.08 -0.12 0.21 0.14 -0.21 -0.12 6 6 -0.03 -0.01 0.00 0.16 0.06 0.00 0.00 0.00 0.17 7 1 -0.04 0.00 0.00 0.26 0.00 0.00 -0.05 0.15 0.24 8 1 -0.04 0.00 0.00 0.26 0.00 0.00 0.05 -0.15 0.24 9 1 -0.03 -0.03 0.00 0.16 0.25 0.00 0.00 0.00 0.24 10 6 0.00 0.03 0.00 0.00 0.17 0.00 0.00 0.00 -0.17 11 1 0.02 0.04 0.00 0.18 0.24 0.00 0.00 0.00 -0.24 12 1 -0.01 0.04 0.00 -0.09 0.24 0.00 0.15 0.00 -0.24 13 1 -0.01 0.04 0.00 -0.09 0.24 0.00 -0.15 0.00 -0.24 14 6 0.01 -0.01 0.00 -0.08 -0.12 -0.10 -0.14 0.10 0.00 15 1 0.01 0.33 0.21 -0.08 -0.12 -0.21 -0.14 0.21 -0.12 16 1 0.35 -0.25 0.00 -0.17 -0.24 0.01 -0.20 0.14 0.00 17 1 -0.31 -0.12 -0.21 -0.08 -0.12 -0.21 -0.25 0.06 0.12 7 8 9 A A A Frequencies -- 455.6054 455.9102 456.0662 Red. masses -- 2.3645 2.3656 2.3664 Frc consts -- 0.2892 0.2897 0.2900 IR Inten -- 0.2457 0.2466 0.2472 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.15 0.00 0.00 0.00 0.15 0.15 0.00 0.00 2 6 0.05 -0.06 0.13 0.09 0.13 0.09 -0.09 0.05 0.09 3 1 0.14 -0.02 0.35 0.09 0.13 -0.02 -0.23 0.00 0.01 4 1 0.01 -0.23 0.01 0.16 0.23 0.18 -0.23 0.01 0.01 5 1 0.05 -0.17 0.12 0.09 0.13 -0.02 -0.09 0.19 0.33 6 6 -0.10 0.16 0.00 0.00 0.00 -0.13 -0.09 -0.10 0.00 7 1 -0.14 0.18 -0.01 0.07 -0.23 -0.23 -0.24 -0.01 0.00 8 1 -0.14 0.18 0.01 -0.07 0.23 -0.23 -0.24 -0.01 0.00 9 1 -0.10 0.05 0.00 0.00 0.00 -0.24 -0.09 -0.38 0.00 10 6 0.00 -0.13 0.00 0.00 0.00 -0.13 0.20 0.00 0.00 11 1 -0.28 -0.22 0.00 0.00 0.00 -0.24 0.18 -0.01 0.00 12 1 0.14 -0.24 0.01 0.24 0.01 -0.23 0.19 0.00 0.00 13 1 0.14 -0.24 -0.01 -0.24 -0.01 -0.23 0.19 0.00 -0.01 14 6 0.05 -0.06 -0.13 -0.09 -0.13 0.09 -0.09 0.05 -0.09 15 1 0.05 -0.17 -0.12 -0.09 -0.13 -0.02 -0.09 0.19 -0.33 16 1 0.01 -0.23 -0.01 -0.16 -0.23 0.18 -0.23 0.01 -0.01 17 1 0.14 -0.02 -0.35 -0.09 -0.13 -0.02 -0.23 0.00 -0.01 10 11 12 A A A Frequencies -- 735.9251 939.9263 939.9419 Red. masses -- 4.0021 2.6865 2.6877 Frc consts -- 1.2770 1.3984 1.3991 IR Inten -- 0.0000 21.8357 21.8341 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.24 0.11 0.21 0.00 2 6 -0.09 -0.12 -0.21 -0.08 -0.12 -0.14 -0.03 -0.03 -0.14 3 1 -0.08 -0.12 -0.20 -0.03 -0.10 -0.23 0.00 -0.01 0.15 4 1 -0.08 -0.11 -0.21 0.07 0.10 0.05 -0.15 -0.24 -0.32 5 1 -0.09 -0.11 -0.20 -0.08 -0.06 -0.23 -0.03 -0.06 0.08 6 6 -0.09 0.25 0.00 0.00 0.00 0.06 0.10 -0.14 0.00 7 1 -0.08 0.23 -0.01 0.10 -0.34 -0.09 -0.10 0.01 0.00 8 1 -0.08 0.23 0.01 -0.10 0.34 -0.09 -0.10 0.01 0.00 9 1 -0.09 0.23 0.00 0.00 0.00 -0.12 0.10 -0.40 0.00 10 6 0.26 0.00 0.00 0.00 0.00 0.06 -0.11 0.05 0.00 11 1 0.25 -0.01 0.00 0.00 0.00 -0.12 -0.44 -0.05 0.00 12 1 0.25 0.00 0.01 0.35 0.02 -0.09 0.11 -0.10 0.01 13 1 0.25 0.00 -0.01 -0.36 -0.02 -0.09 0.11 -0.10 -0.01 14 6 -0.09 -0.12 0.21 0.08 0.12 -0.14 -0.03 -0.03 0.14 15 1 -0.09 -0.11 0.20 0.08 0.06 -0.23 -0.03 -0.06 -0.08 16 1 -0.08 -0.11 0.21 -0.06 -0.09 0.05 -0.15 -0.24 0.32 17 1 -0.08 -0.12 0.20 0.03 0.10 -0.23 0.00 -0.01 -0.16 13 14 15 A A A Frequencies -- 940.0473 1076.8412 1076.8552 Red. masses -- 2.6873 1.1940 1.1939 Frc consts -- 1.3992 0.8157 0.8157 IR Inten -- 21.8251 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.21 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 -0.04 -0.02 0.06 0.03 -0.04 -0.04 0.03 0.00 3 1 -0.20 -0.13 -0.26 -0.12 -0.03 0.14 0.14 0.09 0.17 4 1 -0.12 0.04 -0.04 -0.22 -0.19 -0.29 0.09 -0.06 0.00 5 1 0.05 0.22 0.29 0.06 0.08 0.35 -0.04 -0.16 -0.17 6 6 -0.02 0.18 0.00 0.00 0.00 0.01 0.07 0.03 0.00 7 1 -0.15 0.22 -0.03 0.01 -0.05 -0.02 -0.23 0.16 -0.05 8 1 -0.15 0.22 0.03 -0.01 0.06 -0.02 -0.22 0.16 0.05 9 1 -0.01 -0.18 0.00 0.00 0.00 -0.02 0.08 -0.45 0.00 10 6 -0.21 -0.03 0.00 0.00 0.00 0.07 0.00 -0.08 0.00 11 1 0.05 0.06 0.00 0.00 0.00 -0.16 0.45 0.07 0.00 12 1 -0.23 0.04 -0.03 0.35 0.04 -0.09 -0.23 0.16 -0.05 13 1 -0.24 0.04 0.03 -0.35 -0.04 -0.09 -0.23 0.16 0.05 14 6 0.05 -0.04 0.02 -0.06 -0.03 -0.04 -0.04 0.03 0.00 15 1 0.05 0.22 -0.29 -0.06 -0.08 0.36 -0.04 -0.16 0.17 16 1 -0.12 0.04 0.04 0.22 0.19 -0.29 0.09 -0.06 0.00 17 1 -0.20 -0.13 0.26 0.12 0.03 0.14 0.14 0.09 -0.17 16 17 18 A A A Frequencies -- 1076.8722 1183.6571 1183.7234 Red. masses -- 1.1940 1.3055 1.3053 Frc consts -- 0.8158 1.0777 1.0776 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.06 -0.02 -0.04 -0.05 0.05 -0.07 0.05 0.00 3 1 0.15 0.13 0.34 0.04 -0.03 -0.22 0.19 0.14 0.23 4 1 0.03 -0.20 -0.15 0.14 0.20 0.28 0.13 -0.09 0.00 5 1 -0.03 -0.21 -0.09 -0.04 0.03 -0.22 -0.07 -0.22 -0.23 6 6 0.00 0.00 0.08 0.08 0.03 0.00 0.00 0.00 -0.08 7 1 0.08 -0.38 -0.10 -0.18 0.13 -0.05 -0.06 0.32 0.07 8 1 -0.09 0.38 -0.10 -0.18 0.13 0.05 0.06 -0.32 0.07 9 1 0.00 0.00 -0.18 0.08 -0.36 0.00 0.00 0.00 0.16 10 6 0.00 0.00 -0.04 0.00 0.08 0.00 0.00 0.00 0.08 11 1 0.00 0.00 0.09 -0.37 -0.04 0.00 0.00 0.00 -0.16 12 1 -0.18 -0.02 0.05 0.18 -0.13 0.05 0.32 0.05 -0.07 13 1 0.18 0.02 0.05 0.18 -0.13 -0.05 -0.32 -0.05 -0.07 14 6 0.03 -0.06 -0.02 -0.04 -0.05 -0.05 0.07 -0.05 0.00 15 1 0.03 0.21 -0.09 -0.04 0.03 0.22 0.07 0.22 -0.23 16 1 -0.03 0.20 -0.15 0.14 0.20 -0.28 -0.13 0.09 0.00 17 1 -0.15 -0.13 0.34 0.04 -0.03 0.22 -0.19 -0.14 0.23 19 20 21 A A A Frequencies -- 1305.5908 1305.6130 1305.6428 Red. masses -- 2.0674 2.0677 2.0673 Frc consts -- 2.0763 2.0767 2.0764 IR Inten -- 1.0876 1.0885 1.0877 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.22 0.00 0.00 0.00 0.22 0.22 -0.01 0.00 2 6 0.00 -0.10 0.02 0.01 0.02 -0.08 -0.10 0.01 0.01 3 1 -0.03 -0.11 -0.28 -0.06 0.00 0.20 0.27 0.14 0.05 4 1 -0.03 0.24 0.20 -0.05 -0.08 -0.16 0.27 -0.04 0.14 5 1 0.01 0.26 -0.06 0.01 -0.06 0.20 -0.10 -0.17 -0.28 6 6 -0.01 -0.07 0.00 0.00 0.00 -0.11 -0.10 -0.01 0.00 7 1 0.07 -0.01 0.07 0.00 0.34 0.09 0.27 -0.11 0.10 8 1 0.07 -0.01 -0.07 0.00 -0.34 0.09 0.27 -0.11 -0.10 9 1 -0.02 0.17 0.00 0.00 0.00 0.29 -0.10 0.32 0.00 10 6 0.00 -0.11 0.00 0.00 0.00 -0.11 -0.07 0.00 0.00 11 1 0.38 0.02 0.00 0.00 0.00 0.29 0.03 0.03 0.00 12 1 -0.19 0.22 -0.12 -0.32 -0.12 0.09 0.04 -0.02 -0.03 13 1 -0.18 0.22 0.12 0.33 0.11 0.09 0.04 -0.02 0.03 14 6 0.00 -0.10 -0.02 -0.01 -0.02 -0.08 -0.10 0.01 -0.01 15 1 0.01 0.26 0.06 -0.01 0.05 0.20 -0.10 -0.17 0.28 16 1 -0.03 0.24 -0.20 0.06 0.08 -0.16 0.27 -0.04 -0.14 17 1 -0.02 -0.11 0.28 0.06 0.01 0.20 0.27 0.14 -0.05 22 23 24 A A A Frequencies -- 1454.7633 1454.8462 1455.0760 Red. masses -- 1.1446 1.1446 1.1445 Frc consts -- 1.4272 1.4274 1.4277 IR Inten -- 5.3873 5.3956 5.4218 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.02 0.00 0.00 0.00 0.04 0.02 -0.03 0.00 2 6 0.01 0.02 0.04 0.03 0.04 0.06 -0.01 -0.01 -0.02 3 1 -0.11 -0.03 -0.24 -0.20 -0.06 -0.34 0.07 0.02 0.11 4 1 -0.11 -0.18 -0.14 -0.20 -0.28 -0.23 0.08 0.06 0.06 5 1 0.00 -0.13 -0.24 0.01 -0.21 -0.34 -0.01 0.04 0.10 6 6 -0.01 0.01 0.00 0.00 0.00 -0.01 0.03 -0.08 0.00 7 1 0.07 -0.08 -0.02 0.01 0.02 0.01 -0.23 0.40 0.15 8 1 0.07 -0.08 0.02 -0.01 -0.02 0.01 -0.23 0.40 -0.15 9 1 -0.01 -0.08 0.00 0.00 0.00 0.03 0.01 0.49 0.00 10 6 0.08 0.00 0.00 0.00 0.00 -0.01 0.05 0.01 0.00 11 1 -0.39 -0.15 0.00 0.00 0.00 0.03 -0.25 -0.09 0.00 12 1 -0.40 0.09 0.13 -0.01 -0.01 0.01 -0.23 0.03 0.09 13 1 -0.40 0.09 -0.13 0.01 0.01 0.01 -0.23 0.03 -0.09 14 6 0.01 0.02 -0.04 -0.03 -0.04 0.06 -0.01 -0.01 0.02 15 1 0.00 -0.12 0.24 -0.01 0.21 -0.34 -0.01 0.04 -0.10 16 1 -0.11 -0.18 0.13 0.20 0.28 -0.23 0.08 0.06 -0.06 17 1 -0.11 -0.03 0.24 0.20 0.06 -0.34 0.07 0.02 -0.11 25 26 27 A A A Frequencies -- 1486.7619 1486.8981 1486.9688 Red. masses -- 1.0438 1.0438 1.0438 Frc consts -- 1.3594 1.3596 1.3598 IR Inten -- 0.0008 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.01 0.00 -0.03 0.01 0.01 0.01 0.03 -0.02 3 1 -0.05 -0.03 0.16 0.16 0.07 -0.25 -0.34 -0.11 0.02 4 1 -0.21 0.15 0.00 0.25 -0.24 -0.03 0.19 0.10 0.11 5 1 0.01 0.05 -0.17 -0.02 0.04 0.20 0.01 -0.39 0.15 6 6 -0.03 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.03 7 1 0.25 0.20 0.23 -0.18 0.06 -0.02 -0.22 0.08 -0.03 8 1 0.25 0.20 -0.23 0.18 -0.06 -0.02 0.22 -0.08 -0.03 9 1 -0.02 -0.23 0.00 0.00 0.00 -0.28 0.00 0.00 -0.34 10 6 0.00 0.04 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 11 1 0.22 0.10 0.00 0.00 0.00 0.41 0.00 0.00 -0.15 12 1 -0.11 -0.31 0.23 0.17 -0.22 0.04 -0.06 0.08 -0.01 13 1 -0.11 -0.31 -0.23 -0.17 0.22 0.03 0.06 -0.08 -0.01 14 6 0.02 -0.01 0.00 0.03 -0.01 0.01 -0.01 -0.03 -0.02 15 1 0.01 0.05 0.17 0.02 -0.03 0.20 -0.01 0.39 0.15 16 1 -0.21 0.15 0.00 -0.25 0.25 -0.03 -0.19 -0.10 0.11 17 1 -0.05 -0.03 -0.16 -0.16 -0.07 -0.25 0.34 0.11 0.02 28 29 30 A A A Frequencies -- 1501.8016 1501.8691 1511.9235 Red. masses -- 1.0343 1.0343 1.1773 Frc consts -- 1.3745 1.3746 1.5856 IR Inten -- 0.0012 0.0000 0.0003 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.02 0.01 0.02 -0.01 0.00 -0.02 -0.03 -0.05 3 1 0.30 0.10 -0.07 -0.06 -0.03 0.24 0.14 0.03 0.25 4 1 -0.10 -0.14 -0.11 -0.29 0.20 0.00 0.14 0.20 0.15 5 1 0.00 0.31 -0.07 0.01 0.06 -0.24 -0.01 0.14 0.25 6 6 0.02 0.01 0.00 0.00 0.00 0.02 -0.02 0.06 0.00 7 1 -0.20 -0.17 -0.19 -0.23 0.09 -0.03 0.14 -0.23 -0.09 8 1 -0.20 -0.17 0.19 0.23 -0.09 -0.03 0.14 -0.23 0.09 9 1 0.01 0.20 0.00 0.00 0.00 -0.36 -0.01 -0.29 0.00 10 6 0.00 0.02 0.00 0.00 0.00 -0.02 0.06 0.00 0.00 11 1 0.19 0.08 0.00 0.00 0.00 0.35 -0.26 -0.11 0.00 12 1 -0.09 -0.25 0.19 0.16 -0.19 0.03 -0.26 0.05 0.09 13 1 -0.09 -0.25 -0.19 -0.16 0.19 0.03 -0.26 0.05 -0.09 14 6 -0.01 -0.02 -0.01 -0.02 0.01 0.00 -0.02 -0.03 0.05 15 1 0.00 0.31 0.07 -0.01 -0.07 -0.24 -0.01 0.14 -0.25 16 1 -0.10 -0.14 0.11 0.29 -0.20 0.00 0.14 0.20 -0.15 17 1 0.30 0.10 0.07 0.06 0.03 0.24 0.14 0.03 -0.25 31 32 33 A A A Frequencies -- 1531.7896 1531.8295 1531.8552 Red. masses -- 1.0581 1.0581 1.0581 Frc consts -- 1.4627 1.4629 1.4629 IR Inten -- 53.4181 53.4245 53.4295 Atom AN X Y Z X Y Z X Y Z 1 7 0.05 -0.02 0.00 -0.02 -0.05 0.00 0.00 0.00 -0.05 2 6 0.02 -0.01 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 3 1 -0.14 -0.06 0.31 0.27 0.09 0.05 -0.21 -0.07 0.04 4 1 -0.29 0.27 0.04 -0.21 -0.07 -0.11 0.08 0.11 0.10 5 1 0.01 -0.04 -0.28 0.00 0.32 -0.14 0.01 -0.22 0.04 6 6 0.02 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 7 1 -0.18 -0.17 -0.18 0.13 0.14 0.13 0.28 -0.14 0.03 8 1 -0.18 -0.17 0.18 0.13 0.14 -0.13 -0.29 0.13 0.03 9 1 0.00 0.23 0.00 -0.01 -0.16 0.00 0.00 0.00 0.41 10 6 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 -0.02 11 1 -0.09 -0.03 0.00 -0.24 -0.09 0.00 0.00 0.00 0.42 12 1 0.03 0.09 -0.07 0.13 0.27 -0.21 0.22 -0.22 0.03 13 1 0.03 0.09 0.07 0.13 0.27 0.21 -0.22 0.22 0.03 14 6 0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 15 1 0.01 -0.04 0.28 0.00 0.32 0.14 -0.01 0.21 0.04 16 1 -0.29 0.27 -0.04 -0.21 -0.07 0.11 -0.08 -0.11 0.09 17 1 -0.14 -0.06 -0.31 0.27 0.09 -0.05 0.20 0.07 0.04 34 35 36 A A A Frequencies -- 3087.2809 3087.2886 3087.3422 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7858 5.7859 5.7861 IR Inten -- 1.0638 1.0645 1.0647 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.01 0.02 0.03 0.01 0.01 0.02 3 1 0.04 -0.10 0.00 0.14 -0.39 0.01 0.09 -0.24 0.01 4 1 0.04 0.05 -0.08 0.14 0.20 -0.33 0.09 0.13 -0.22 5 1 -0.09 0.00 0.00 -0.41 0.01 0.01 -0.26 0.00 0.01 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 7 1 0.08 0.11 -0.19 0.01 0.01 -0.02 -0.15 -0.20 0.36 8 1 0.08 0.10 0.19 0.01 0.01 0.03 -0.15 -0.20 -0.36 9 1 -0.22 -0.01 0.00 -0.02 0.00 0.00 0.45 0.01 0.00 10 6 0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 1 -0.15 0.47 0.00 -0.01 0.03 0.00 -0.02 0.08 0.00 12 1 -0.15 -0.24 -0.41 -0.01 -0.01 -0.02 -0.02 -0.03 -0.06 13 1 -0.15 -0.24 0.41 -0.01 -0.02 0.03 -0.02 -0.03 0.06 14 6 0.00 0.01 -0.01 -0.01 -0.02 0.03 0.01 0.01 -0.02 15 1 -0.15 0.00 0.00 0.40 -0.01 0.01 -0.25 0.00 -0.01 16 1 0.06 0.08 0.13 -0.14 -0.19 -0.32 0.09 0.12 0.20 17 1 0.06 -0.16 0.00 -0.14 0.38 0.01 0.08 -0.23 -0.01 37 38 39 A A A Frequencies -- 3095.8542 3188.5065 3188.5227 Red. masses -- 1.0325 1.1088 1.1088 Frc consts -- 5.8305 6.6416 6.6417 IR Inten -- 0.0000 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.02 0.02 -0.05 0.02 -0.04 -0.02 0.03 3 1 0.10 -0.27 0.01 -0.15 0.42 -0.01 -0.02 0.03 0.00 4 1 0.10 0.14 -0.23 0.10 0.13 -0.22 0.14 0.20 -0.34 5 1 -0.29 0.00 0.01 -0.18 0.00 0.01 0.38 -0.01 0.00 6 6 0.01 -0.02 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 7 1 0.10 0.13 -0.24 -0.14 -0.19 0.33 0.00 0.00 0.01 8 1 0.10 0.13 0.24 0.15 0.19 0.34 0.00 0.00 0.00 9 1 -0.29 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 6 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 11 1 0.09 -0.27 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 12 1 0.09 0.14 0.24 -0.05 -0.07 -0.13 0.13 0.20 0.34 13 1 0.09 0.14 -0.24 0.05 0.07 -0.12 -0.13 -0.20 0.34 14 6 0.01 0.01 -0.02 -0.02 0.05 0.02 0.04 0.02 0.03 15 1 -0.29 0.00 -0.01 0.18 0.00 0.01 -0.38 0.01 0.00 16 1 0.10 0.14 0.23 -0.10 -0.13 -0.22 -0.14 -0.21 -0.34 17 1 0.10 -0.27 -0.01 0.15 -0.42 -0.01 0.02 -0.03 0.00 40 41 42 A A A Frequencies -- 3188.5811 3189.4228 3189.4673 Red. masses -- 1.1088 1.1101 1.1101 Frc consts -- 6.6419 6.6535 6.6536 IR Inten -- 0.0000 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.02 0.00 -0.04 0.02 0.00 0.02 0.03 -0.03 3 1 -0.08 0.24 -0.01 0.11 -0.31 0.01 0.08 -0.19 0.00 4 1 0.01 0.01 -0.01 0.00 0.02 -0.03 -0.14 -0.20 0.33 5 1 -0.24 0.00 0.01 0.36 0.00 -0.01 -0.21 0.01 0.00 6 6 -0.05 -0.02 0.00 0.00 0.00 -0.05 -0.05 -0.02 0.00 7 1 0.08 0.11 -0.21 -0.13 -0.17 0.30 0.07 0.09 -0.18 8 1 0.08 0.11 0.20 0.13 0.17 0.30 0.07 0.09 0.18 9 1 0.49 0.01 0.00 0.00 0.00 -0.01 0.42 0.01 0.00 10 6 0.00 0.06 0.00 0.00 0.00 0.05 0.00 -0.05 0.00 11 1 0.16 -0.48 0.00 0.00 0.00 0.01 -0.12 0.37 0.00 12 1 -0.08 -0.11 -0.21 -0.11 -0.17 -0.28 0.06 0.09 0.16 13 1 -0.08 -0.12 0.22 0.11 0.17 -0.28 0.06 0.09 -0.16 14 6 0.03 -0.02 0.00 0.04 -0.02 0.00 0.02 0.03 0.03 15 1 -0.25 0.00 -0.01 -0.36 0.00 -0.01 -0.21 0.01 0.00 16 1 0.01 0.00 0.01 0.00 -0.02 -0.03 -0.14 -0.20 -0.33 17 1 -0.09 0.24 0.01 -0.11 0.31 0.01 0.08 -0.19 0.00 43 44 45 A A A Frequencies -- 3194.4695 3194.4920 3194.5154 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6664 6.6665 6.6666 IR Inten -- 0.7924 0.7934 0.7929 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.04 0.02 -0.01 -0.02 0.02 -0.05 0.00 0.02 3 1 -0.15 0.42 -0.01 -0.06 0.16 0.00 0.03 -0.11 0.01 4 1 0.09 0.11 -0.19 0.10 0.14 -0.23 0.11 0.16 -0.26 5 1 -0.20 0.00 0.01 0.10 -0.01 0.00 0.45 -0.01 -0.01 6 6 -0.01 0.00 0.00 0.00 0.00 0.06 -0.05 -0.02 0.00 7 1 0.00 0.00 -0.01 0.15 0.19 -0.34 0.09 0.12 -0.23 8 1 0.02 0.03 0.05 -0.16 -0.20 -0.37 0.07 0.10 0.18 9 1 0.04 0.00 0.00 -0.03 0.00 0.01 0.49 0.01 0.00 10 6 0.00 -0.06 0.00 0.00 0.00 0.06 0.00 -0.01 0.00 11 1 -0.15 0.47 0.00 -0.01 0.02 0.01 -0.03 0.11 0.00 12 1 0.08 0.12 0.22 -0.13 -0.20 -0.34 0.02 0.02 0.04 13 1 0.07 0.10 -0.18 0.14 0.21 -0.36 0.03 0.04 -0.08 14 6 0.02 -0.05 -0.02 0.02 0.02 0.02 -0.05 0.00 -0.02 15 1 -0.18 0.00 -0.01 -0.17 0.01 0.00 0.43 -0.01 0.01 16 1 0.10 0.13 0.22 -0.10 -0.14 -0.24 0.09 0.14 0.23 17 1 -0.16 0.44 0.01 0.04 -0.09 0.00 0.04 -0.12 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.84925 390.85247 390.85540 X -0.05791 0.00422 0.99831 Y 0.99823 0.01394 0.05785 Z -0.01367 0.99989 -0.00502 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22160 0.22160 0.22160 Rotational constants (GHZ): 4.61749 4.61745 4.61741 Zero-point vibrational energy 430850.5 (Joules/Mol) 102.97574 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 264.39 414.94 415.66 416.00 519.31 (Kelvin) 519.54 655.51 655.95 656.18 1058.83 1352.34 1352.37 1352.52 1549.33 1549.35 1549.38 1703.02 1703.11 1878.45 1878.48 1878.53 2093.08 2093.20 2093.53 2139.12 2139.31 2139.41 2160.75 2160.85 2175.32 2203.90 2203.96 2204.00 4441.90 4441.91 4441.99 4454.24 4587.54 4587.57 4587.65 4588.86 4588.93 4596.12 4596.16 4596.19 Zero-point correction= 0.164102 (Hartree/Particle) Thermal correction to Energy= 0.170749 Thermal correction to Enthalpy= 0.171693 Thermal correction to Gibbs Free Energy= 0.135173 Sum of electronic and zero-point Energies= -214.017171 Sum of electronic and thermal Energies= -214.010524 Sum of electronic and thermal Enthalpies= -214.009580 Sum of electronic and thermal Free Energies= -214.046100 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.147 24.851 76.864 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.369 18.889 12.446 Vibration 1 0.631 1.862 2.290 Vibration 2 0.685 1.695 1.483 Vibration 3 0.685 1.694 1.480 Vibration 4 0.686 1.694 1.479 Vibration 5 0.735 1.553 1.118 Vibration 6 0.735 1.552 1.117 Vibration 7 0.814 1.348 0.779 Vibration 8 0.814 1.348 0.778 Vibration 9 0.814 1.347 0.778 Q Log10(Q) Ln(Q) Total Bot 0.668238D-62 -62.175069 -143.163386 Total V=0 0.202572D+14 13.306580 30.639533 Vib (Bot) 0.304726D-74 -74.516090 -171.579638 Vib (Bot) 1 0.109157D+01 0.038053 0.087620 Vib (Bot) 2 0.663668D+00 -0.178049 -0.409973 Vib (Bot) 3 0.662340D+00 -0.178919 -0.411977 Vib (Bot) 4 0.661708D+00 -0.179333 -0.412930 Vib (Bot) 5 0.507497D+00 -0.294567 -0.678265 Vib (Bot) 6 0.507215D+00 -0.294808 -0.678820 Vib (Bot) 7 0.374677D+00 -0.426343 -0.981691 Vib (Bot) 8 0.374333D+00 -0.426742 -0.982610 Vib (Bot) 9 0.374157D+00 -0.426946 -0.983080 Vib (V=0) 0.923759D+01 0.965559 2.223281 Vib (V=0) 1 0.170064D+01 0.230612 0.531003 Vib (V=0) 2 0.133094D+01 0.124157 0.285883 Vib (V=0) 3 0.132988D+01 0.123811 0.285086 Vib (V=0) 4 0.132937D+01 0.123647 0.284707 Vib (V=0) 5 0.121243D+01 0.083656 0.192625 Vib (V=0) 6 0.121223D+01 0.083584 0.192459 Vib (V=0) 7 0.112481D+01 0.051078 0.117611 Vib (V=0) 8 0.112460D+01 0.050998 0.117427 Vib (V=0) 9 0.112449D+01 0.050957 0.117334 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874713D+05 4.941866 11.379066 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000473 0.000000279 0.000000167 2 6 0.000000197 0.000000607 -0.000000538 3 1 0.000000021 -0.000000132 0.000000095 4 1 -0.000000209 -0.000000263 0.000000431 5 1 0.000000007 -0.000000024 0.000000008 6 6 0.000000488 -0.000000568 -0.000000472 7 1 -0.000000035 0.000000021 0.000000183 8 1 0.000000058 0.000000133 0.000000120 9 1 -0.000000418 0.000000054 0.000000053 10 6 0.000000519 -0.000000399 -0.000000220 11 1 -0.000000041 0.000000305 -0.000000028 12 1 -0.000000034 0.000000055 0.000000075 13 1 -0.000000107 -0.000000103 0.000000154 14 6 -0.000000082 0.000000352 -0.000000161 15 1 0.000000084 -0.000000025 0.000000076 16 1 -0.000000045 0.000000014 0.000000048 17 1 0.000000068 -0.000000305 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000607 RMS 0.000000254 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000546 RMS 0.000000121 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 --- 0.00163 0.00386 0.00387 0.00388 0.04777 Eigenvalues --- 0.04778 0.04778 0.04868 0.04870 0.04870 Eigenvalues --- 0.04942 0.04943 0.05224 0.05229 0.05232 Eigenvalues --- 0.12620 0.12621 0.12624 0.13230 0.13243 Eigenvalues --- 0.14411 0.16756 0.16758 0.16762 0.18162 Eigenvalues --- 0.18168 0.18172 0.19919 0.19920 0.29122 Eigenvalues --- 0.29122 0.29136 0.33015 0.35044 0.35044 Eigenvalues --- 0.35045 0.35136 0.35137 0.35242 0.35242 Eigenvalues --- 0.35243 0.35628 0.35628 0.35629 0.35727 Angle between quadratic step and forces= 62.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 R2 2.85238 0.00000 0.00000 0.00000 0.00000 2.85238 R3 2.85242 0.00000 0.00000 0.00000 0.00000 2.85241 R4 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 R5 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R9 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R12 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R13 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 A1 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A2 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A6 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A7 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A8 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A9 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A10 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A11 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A12 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A13 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A14 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A15 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A16 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A17 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A18 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A19 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A20 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A21 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A22 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A23 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A24 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A25 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A26 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A27 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A28 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A29 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A30 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04714 0.00000 0.00000 0.00000 0.00000 1.04715 D8 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D9 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 D10 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D11 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 D12 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04721 D13 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D14 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D17 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D18 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D19 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D20 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D24 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D25 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D26 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D27 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D28 1.04724 0.00000 0.00000 0.00000 0.00000 1.04725 D29 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D30 -1.04715 0.00000 0.00000 0.00000 0.00000 -1.04715 D31 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D32 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D35 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D36 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.549655D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5094 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5094 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5094 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0902 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0902 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0902 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0902 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0902 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0902 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0902 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0902 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0902 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0902 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4728 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4698 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4712 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4708 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4728 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4698 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8893 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.8907 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.8915 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.0455 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.0456 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.0458 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.8893 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.8893 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.8917 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.0459 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0461 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0461 -DE/DX = 0.0 ! ! A19 A(1,10,11) 108.8896 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.8913 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.8913 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0452 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.0451 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.0459 -DE/DX = 0.0 ! ! A25 A(1,14,15) 108.8915 -DE/DX = 0.0 ! ! A26 A(1,14,16) 108.8907 -DE/DX = 0.0 ! ! A27 A(1,14,17) 108.8893 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.0458 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.0456 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.0454 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -180.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.0009 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.0001 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -60.0004 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 59.9988 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 179.9997 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 59.997 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 179.9962 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -60.0029 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 59.9995 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 179.9984 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.0011 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -59.9995 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 59.9994 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 179.9999 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -179.9985 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -59.9996 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 60.0009 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 59.9991 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 179.9984 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -60.0003 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 179.9999 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -60.0008 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 60.0006 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -59.9992 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.0001 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.9986 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 60.0027 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) -179.9964 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -59.9972 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) -60.0002 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 60.0007 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 179.9999 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) -179.9999 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -59.999 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 25 15:19:28 2014.