Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86682/Gau-14844.inp" -scrdir="/home/scan-user-1/run/86682/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 14845. 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 27-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6367673.cx1b/rwf ---------------------------------------------------- # opt freq b3lyp/6-31g(d,p) nosymm geom=connectivity ---------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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; 1/14=-1,18=20,19=15,26=3/3(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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-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)3(CH2CN)]+ optimisation frequency ---------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.42623 -1.4918 0. C 0.06378 -0.79885 1.20025 H -0.29128 0.21053 1.19927 H -0.29449 -1.30211 2.0739 H 1.13378 -0.80055 1.20123 C -1.89623 -1.49179 0. H -2.25288 -0.48298 0.00042 H -2.2529 -1.99582 -0.87386 H -2.2529 -1.99655 0.87344 C 0.06375 -2.87774 0. H -0.29316 -3.38222 -0.8735 H 1.13375 -2.87775 -0.00029 H -0.29268 -3.38205 0.8738 C 0.06378 -0.79885 -1.20025 H -0.34312 0.24154 -1.19285 H -0.3425 -1.32589 -2.09756 C 1.60342 -0.78166 -1.22885 N 2.76315 -0.76872 -1.25039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,6) 1.47 estimate D2E/DX2 ! ! R3 R(1,10) 1.47 estimate D2E/DX2 ! ! R4 R(1,14) 1.47 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,5) 1.07 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,9) 1.07 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.1171 estimate D2E/DX2 ! ! R15 R(14,16) 1.1171 estimate D2E/DX2 ! ! R16 R(14,17) 1.54 estimate D2E/DX2 ! ! R17 R(17,18) 1.16 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4713 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A25 A(1,14,15) 108.191 estimate D2E/DX2 ! ! A26 A(1,14,16) 108.1922 estimate D2E/DX2 ! ! A27 A(1,14,17) 110.7128 estimate D2E/DX2 ! ! A28 A(15,14,16) 108.193 estimate D2E/DX2 ! ! A29 A(15,14,17) 110.7248 estimate D2E/DX2 ! ! A30 A(16,14,17) 110.7282 estimate D2E/DX2 ! ! A31 L(14,17,18,5,-1) 180.0 estimate D2E/DX2 ! ! A32 L(14,17,18,5,-2) 180.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -60.1111 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 59.8889 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 179.8889 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 179.8889 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -60.1111 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 59.8889 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 59.8889 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 179.8889 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -60.1111 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 59.9761 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 179.9761 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0239 estimate D2E/DX2 ! ! D13 D(10,1,6,7) 179.9761 estimate D2E/DX2 ! ! D14 D(10,1,6,8) -60.0239 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 59.9761 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -60.0239 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 59.9761 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 179.9761 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 179.9833 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -60.0166 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 59.9834 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 59.9834 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 179.9834 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -60.0166 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0166 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 59.9834 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 179.9834 estimate D2E/DX2 ! ! D28 D(2,1,14,15) -61.5233 estimate D2E/DX2 ! ! D29 D(2,1,14,16) -178.5192 estimate D2E/DX2 ! ! D30 D(2,1,14,17) 59.9763 estimate D2E/DX2 ! ! D31 D(6,1,14,15) 58.4767 estimate D2E/DX2 ! ! D32 D(6,1,14,16) -58.5192 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 179.9763 estimate D2E/DX2 ! ! D34 D(10,1,14,15) 178.4767 estimate D2E/DX2 ! ! D35 D(10,1,14,16) 61.4808 estimate D2E/DX2 ! ! D36 D(10,1,14,17) -60.0237 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.426230 -1.491803 0.000000 2 6 0 0.063779 -0.798845 1.200250 3 1 0 -0.291277 0.210528 1.199273 4 1 0 -0.294490 -1.302113 2.073900 5 1 0 1.133777 -0.800552 1.201229 6 6 0 -1.896230 -1.491785 0.000000 7 1 0 -2.252883 -0.482975 0.000421 8 1 0 -2.252902 -1.995819 -0.873862 9 1 0 -2.252903 -1.996548 0.873441 10 6 0 0.063754 -2.877738 0.000000 11 1 0 -0.293159 -3.382221 -0.873505 12 1 0 1.133754 -2.877751 -0.000293 13 1 0 -0.292680 -3.382053 0.873798 14 6 0 0.063779 -0.798845 -1.200250 15 1 0 -0.343123 0.241536 -1.192849 16 1 0 -0.342496 -1.325887 -2.097563 17 6 0 1.603417 -0.781663 -1.228851 18 7 0 2.763145 -0.768721 -1.250395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470000 0.000000 3 H 2.086720 1.070000 0.000000 4 H 2.086720 1.070000 1.747303 0.000000 5 H 2.086720 1.070000 1.747303 1.747303 0.000000 6 C 1.470000 2.400500 2.629068 2.627281 3.331921 7 H 2.086720 2.627982 2.401269 2.967424 3.607252 8 H 2.086720 3.331921 3.607468 3.606370 4.147802 9 H 2.086720 2.628366 2.970745 2.399734 3.606585 10 C 1.470000 2.400500 3.331920 2.629067 2.627281 11 H 2.086720 3.331921 4.147802 3.607499 3.606339 12 H 2.086720 2.628307 3.606541 2.970655 2.399669 13 H 2.086720 2.628040 3.607294 2.401332 2.967514 14 C 1.470000 2.400500 2.627282 3.331921 2.629068 15 H 2.105768 2.641001 2.392884 3.613429 2.999798 16 H 2.105780 3.364283 3.637625 4.171807 3.652039 17 C 2.476659 2.875990 3.235753 3.844618 2.475118 18 N 3.501206 3.645977 4.036000 4.548030 2.943860 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.400500 3.331921 2.628366 2.627982 0.000000 11 H 2.628040 3.606923 2.400564 2.968587 1.070000 12 H 3.331921 4.147802 3.606988 3.606850 1.070000 13 H 2.628308 3.606915 2.969584 2.400437 1.070000 14 C 2.400500 2.628366 2.627982 3.331921 2.400500 15 H 2.615230 2.365585 2.958846 3.595251 3.364269 16 H 2.615603 2.960003 2.365566 3.595316 2.640653 17 C 3.776490 4.058495 4.058496 4.557058 2.876486 18 N 4.878123 5.177522 5.177671 5.583813 3.646664 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 C 2.628307 2.628040 3.331921 0.000000 15 H 3.638144 3.651480 4.171806 1.117146 0.000000 16 H 2.393588 2.997688 3.613763 1.117140 1.809785 17 C 3.238236 2.474576 3.844261 1.540000 2.199375 18 N 4.038988 2.943753 4.547501 2.700000 3.266930 16 17 18 16 H 0.000000 17 C 2.199413 0.000000 18 N 3.266977 1.160000 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7654946 1.7741865 1.7644671 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 320.4458345117 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 160 RedAO= T EigKep= 1.23D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=85137826. 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) = -306.382250597 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0086 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.67125 -14.51604 -10.48143 -10.42522 -10.41827 Alpha occ. eigenvalues -- -10.41826 -10.40782 -1.24785 -1.07750 -0.97408 Alpha occ. eigenvalues -- -0.95766 -0.95510 -0.83878 -0.75087 -0.73733 Alpha occ. eigenvalues -- -0.73115 -0.67220 -0.65469 -0.62566 -0.61061 Alpha occ. eigenvalues -- -0.60757 -0.59852 -0.59809 -0.59541 -0.52534 Alpha occ. eigenvalues -- -0.50980 -0.50280 Alpha virt. eigenvalues -- -0.17366 -0.14282 -0.12000 -0.07899 -0.07561 Alpha virt. eigenvalues -- -0.06888 -0.05359 -0.04244 -0.03050 -0.02845 Alpha virt. eigenvalues -- -0.02784 -0.02264 -0.01278 0.01257 0.01897 Alpha virt. eigenvalues -- 0.02814 0.03042 0.04057 0.18104 0.27928 Alpha virt. eigenvalues -- 0.28071 0.29258 0.29807 0.34573 0.37961 Alpha virt. eigenvalues -- 0.38863 0.41640 0.43940 0.48579 0.50324 Alpha virt. eigenvalues -- 0.52194 0.52707 0.54916 0.57708 0.59220 Alpha virt. eigenvalues -- 0.60227 0.61835 0.63541 0.64959 0.66490 Alpha virt. eigenvalues -- 0.68313 0.68747 0.70076 0.71740 0.72444 Alpha virt. eigenvalues -- 0.72882 0.75596 0.77529 0.79184 0.79839 Alpha virt. eigenvalues -- 0.81033 0.81777 0.99133 1.01907 1.10814 Alpha virt. eigenvalues -- 1.26681 1.26816 1.27781 1.28517 1.30221 Alpha virt. eigenvalues -- 1.32012 1.35588 1.38967 1.45471 1.49937 Alpha virt. eigenvalues -- 1.57489 1.62593 1.63552 1.63604 1.63920 Alpha virt. eigenvalues -- 1.67358 1.69280 1.69827 1.71898 1.75411 Alpha virt. eigenvalues -- 1.77369 1.82262 1.82986 1.83651 1.84571 Alpha virt. eigenvalues -- 1.87676 1.89659 1.90728 1.91398 1.92154 Alpha virt. eigenvalues -- 1.93488 1.93811 1.95902 1.96511 2.06518 Alpha virt. eigenvalues -- 2.09726 2.10359 2.17790 2.21478 2.23223 Alpha virt. eigenvalues -- 2.31183 2.41568 2.43773 2.45597 2.45989 Alpha virt. eigenvalues -- 2.46965 2.48582 2.51149 2.52633 2.52915 Alpha virt. eigenvalues -- 2.60503 2.66762 2.68261 2.69641 2.74815 Alpha virt. eigenvalues -- 2.74909 2.78723 2.79281 2.83107 2.92455 Alpha virt. eigenvalues -- 3.03340 3.07549 3.07861 3.11849 3.18053 Alpha virt. eigenvalues -- 3.23258 3.24985 3.25788 3.27249 3.35323 Alpha virt. eigenvalues -- 3.36319 3.91104 4.00083 4.06706 4.33396 Alpha virt. eigenvalues -- 4.34014 4.34722 4.52714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.789613 0.243581 -0.031333 -0.028896 -0.029160 0.249934 2 C 0.243581 4.962370 0.392369 0.393462 0.391429 -0.049535 3 H -0.031333 0.392369 0.496092 -0.022986 -0.021967 -0.003421 4 H -0.028896 0.393462 -0.022986 0.488228 -0.020381 -0.003555 5 H -0.029160 0.391429 -0.021967 -0.020381 0.465776 0.004205 6 C 0.249934 -0.049535 -0.003421 -0.003555 0.004205 4.924178 7 H -0.030061 -0.003668 0.003369 -0.000520 0.000046 0.393058 8 H -0.030064 0.004590 0.000022 0.000058 -0.000227 0.393061 9 H -0.028139 -0.003724 -0.000474 0.003122 0.000016 0.396276 10 C 0.243613 -0.050905 0.004502 -0.003973 -0.003599 -0.049511 11 H -0.031339 0.004503 -0.000249 0.000053 0.000063 -0.003417 12 H -0.029163 -0.003611 0.000062 -0.000442 0.002809 0.004204 13 H -0.028900 -0.003964 0.000054 0.003410 -0.000447 -0.003560 14 C 0.225467 -0.051669 -0.001541 0.004809 -0.007873 -0.051446 15 H -0.033133 -0.004156 0.003527 -0.000027 -0.000332 -0.002861 16 H -0.033140 0.004348 0.000023 -0.000189 0.000141 -0.002869 17 C -0.035103 -0.008831 -0.001419 0.000225 0.012194 0.004377 18 N -0.000409 -0.002116 -0.000022 0.000033 0.002673 -0.000056 7 8 9 10 11 12 1 N -0.030061 -0.030064 -0.028139 0.243613 -0.031339 -0.029163 2 C -0.003668 0.004590 -0.003724 -0.050905 0.004503 -0.003611 3 H 0.003369 0.000022 -0.000474 0.004502 -0.000249 0.000062 4 H -0.000520 0.000058 0.003122 -0.003973 0.000053 -0.000442 5 H 0.000046 -0.000227 0.000016 -0.003599 0.000063 0.002809 6 C 0.393058 0.393061 0.396276 -0.049511 -0.003417 0.004204 7 H 0.494377 -0.023725 -0.022383 0.004590 0.000024 -0.000227 8 H -0.023725 0.494370 -0.022383 -0.003683 0.003371 0.000046 9 H -0.022383 -0.022383 0.482288 -0.003711 -0.000479 0.000017 10 C 0.004590 -0.003683 -0.003711 4.962474 0.392364 0.391416 11 H 0.000024 0.003371 -0.000479 0.392364 0.496076 -0.021968 12 H -0.000227 0.000046 0.000017 0.391416 -0.021968 0.465761 13 H 0.000057 -0.000516 0.003118 0.393469 -0.022981 -0.020371 14 C -0.003396 -0.003386 0.004245 -0.051648 -0.001559 -0.007870 15 H 0.003837 -0.000556 -0.000019 0.004347 0.000022 0.000143 16 H -0.000554 0.003837 -0.000020 -0.004144 0.003525 -0.000336 17 C 0.000107 0.000108 -0.000223 -0.008846 -0.001405 0.012212 18 N 0.000001 0.000001 0.000000 -0.002116 -0.000021 0.002676 13 14 15 16 17 18 1 N -0.028900 0.225467 -0.033133 -0.033140 -0.035103 -0.000409 2 C -0.003964 -0.051669 -0.004156 0.004348 -0.008831 -0.002116 3 H 0.000054 -0.001541 0.003527 0.000023 -0.001419 -0.000022 4 H 0.003410 0.004809 -0.000027 -0.000189 0.000225 0.000033 5 H -0.000447 -0.007873 -0.000332 0.000141 0.012194 0.002673 6 C -0.003560 -0.051446 -0.002861 -0.002869 0.004377 -0.000056 7 H 0.000057 -0.003396 0.003837 -0.000554 0.000107 0.000001 8 H -0.000516 -0.003386 -0.000556 0.003837 0.000108 0.000001 9 H 0.003118 0.004245 -0.000019 -0.000020 -0.000223 0.000000 10 C 0.393469 -0.051648 0.004347 -0.004144 -0.008846 -0.002116 11 H -0.022981 -0.001559 0.000022 0.003525 -0.001405 -0.000021 12 H -0.020371 -0.007870 0.000143 -0.000336 0.012212 0.002676 13 H 0.488154 0.004809 -0.000189 -0.000027 0.000223 0.000033 14 C 0.004809 5.075112 0.384803 0.384796 0.258138 -0.065366 15 H -0.000189 0.384803 0.473559 -0.020863 -0.026315 -0.000292 16 H -0.000027 0.384796 -0.020863 0.473557 -0.026303 -0.000291 17 C 0.000223 0.258138 -0.026315 -0.026303 4.697404 0.775536 18 N 0.000033 -0.065366 -0.000292 -0.000291 0.775536 6.680602 Mulliken charges: 1 1 N -0.383368 2 C -0.214471 3 H 0.183391 4 H 0.187568 5 H 0.204632 6 C -0.199061 7 H 0.185068 8 H 0.185074 9 H 0.192473 10 C -0.214638 11 H 0.183419 12 H 0.204642 13 H 0.187629 14 C -0.096423 15 H 0.218505 16 H 0.218510 17 C 0.347919 18 N -0.390866 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.383368 2 C 0.361119 6 C 0.363553 10 C 0.361051 14 C 0.340592 17 C 0.347919 18 N -0.390866 Electronic spatial extent (au): = 1150.7397 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7811 Y= -7.2809 Z= 0.1981 Tot= 8.7126 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6281 YY= -23.8359 ZZ= -34.8177 XY= 5.2695 XZ= 3.2202 YZ= -0.3378 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.8676 YY= 9.9247 ZZ= -1.0571 XY= 5.2695 XZ= 3.2202 YZ= -0.3378 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -63.4789 YYY= 118.1785 ZZZ= 35.1805 XYY= -17.0626 XXY= 50.6205 XXZ= 22.4298 XZZ= -14.5892 YZZ= 45.9808 YYZ= 12.2945 XYZ= -2.5371 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -602.5006 YYYY= -512.8341 ZZZZ= -256.4974 XXXY= 27.9368 XXXZ= 115.4498 YYYX= 3.7179 YYYZ= -28.9996 ZZZX= 87.9313 ZZZY= -26.8126 XXYY= -184.2308 XXZZ= -145.6118 YYZZ= -136.0716 XXYZ= -18.2103 YYXZ= 29.7225 ZZXY= 7.3097 N-N= 3.204458345117D+02 E-N=-1.339149916592D+03 KE= 3.037695182294D+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 0.002658600 -0.002973284 0.005180465 2 6 0.004373655 0.005974336 0.012291073 3 1 -0.005219883 0.014024712 -0.000079350 4 1 -0.005364648 -0.007235090 0.011265669 5 1 0.014144083 -0.000060622 0.000414230 6 6 -0.011186724 0.001808105 -0.003061541 7 1 -0.005083928 0.014132399 0.000366258 8 1 -0.005096906 -0.007378285 -0.012044073 9 1 -0.003720233 -0.006834965 0.011782606 10 6 0.004379509 -0.013631858 0.000925891 11 1 -0.005230072 -0.006986876 -0.012133065 12 1 0.014111139 -0.000282230 0.000243330 13 1 -0.005350552 -0.006179121 0.011902365 14 6 0.028910636 0.018417759 -0.031851486 15 1 0.009068372 -0.012553001 -0.001496717 16 1 0.009043708 0.007594320 0.010123322 17 6 -0.039155473 0.002418835 -0.004271046 18 7 -0.001281285 -0.000255135 0.000442069 ------------------------------------------------------------------- Cartesian Forces: Max 0.039155473 RMS 0.011171139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040329874 RMS 0.009348552 Search for a local minimum. Step number 1 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.04867 Eigenvalues --- 0.04867 0.05172 0.05172 0.05172 0.05948 Eigenvalues --- 0.06065 0.06065 0.06065 0.06065 0.06065 Eigenvalues --- 0.06065 0.06560 0.14614 0.14614 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22503 0.28519 0.31855 0.31856 0.35740 Eigenvalues --- 0.35740 0.35740 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 1.27794 RFO step: Lambda=-2.13470413D-02 EMin= 7.65814487D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05626740 RMS(Int)= 0.00053405 Iteration 2 RMS(Cart)= 0.00086138 RMS(Int)= 0.00009650 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00009650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.02814 0.00000 0.07430 0.07430 2.85219 R2 2.77790 0.02509 0.00000 0.06624 0.06624 2.84414 R3 2.77790 0.02817 0.00000 0.07437 0.07437 2.85227 R4 2.77790 0.03165 0.00000 0.08356 0.08356 2.86146 R5 2.02201 0.01496 0.00000 0.03801 0.03801 2.06002 R6 2.02201 0.01440 0.00000 0.03657 0.03657 2.05858 R7 2.02201 0.01414 0.00000 0.03593 0.03593 2.05793 R8 2.02201 0.01502 0.00000 0.03815 0.03815 2.06016 R9 2.02201 0.01501 0.00000 0.03814 0.03814 2.06014 R10 2.02201 0.01408 0.00000 0.03577 0.03577 2.05778 R11 2.02201 0.01494 0.00000 0.03796 0.03796 2.05997 R12 2.02201 0.01411 0.00000 0.03585 0.03585 2.05786 R13 2.02201 0.01442 0.00000 0.03662 0.03662 2.05863 R14 2.11110 -0.01500 0.00000 -0.04414 -0.04414 2.06696 R15 2.11109 -0.01500 0.00000 -0.04414 -0.04414 2.06695 R16 2.91018 -0.04033 0.00000 -0.13157 -0.13157 2.77861 R17 2.19208 -0.00129 0.00000 -0.00099 -0.00099 2.19109 A1 1.91063 0.00032 0.00000 -0.00416 -0.00406 1.90658 A2 1.91063 -0.00123 0.00000 0.00045 0.00019 1.91082 A3 1.91063 0.00191 0.00000 0.01743 0.01723 1.92786 A4 1.91063 0.00034 0.00000 -0.00397 -0.00387 1.90676 A5 1.91063 -0.00324 0.00000 -0.02714 -0.02703 1.88360 A6 1.91063 0.00190 0.00000 0.01740 0.01720 1.92783 A7 1.91063 -0.00016 0.00000 -0.00077 -0.00079 1.90985 A8 1.91063 -0.00137 0.00000 -0.00854 -0.00854 1.90209 A9 1.91063 0.00081 0.00000 0.00534 0.00534 1.91598 A10 1.91063 0.00044 0.00000 0.00065 0.00063 1.91126 A11 1.91063 0.00004 0.00000 0.00213 0.00212 1.91276 A12 1.91063 0.00025 0.00000 0.00119 0.00120 1.91184 A13 1.91063 0.00041 0.00000 0.00298 0.00297 1.91360 A14 1.91063 0.00043 0.00000 0.00302 0.00301 1.91364 A15 1.91063 -0.00170 0.00000 -0.01074 -0.01075 1.89989 A16 1.91063 0.00009 0.00000 0.00323 0.00321 1.91384 A17 1.91063 0.00040 0.00000 0.00087 0.00087 1.91150 A18 1.91063 0.00037 0.00000 0.00065 0.00065 1.91128 A19 1.91063 -0.00008 0.00000 -0.00032 -0.00033 1.91030 A20 1.91063 0.00072 0.00000 0.00482 0.00482 1.91546 A21 1.91063 -0.00132 0.00000 -0.00825 -0.00825 1.90238 A22 1.91063 0.00004 0.00000 0.00219 0.00218 1.91281 A23 1.91063 0.00038 0.00000 0.00038 0.00036 1.91100 A24 1.91063 0.00026 0.00000 0.00118 0.00119 1.91183 A25 1.88829 0.00282 0.00000 0.01900 0.01872 1.90701 A26 1.88831 0.00281 0.00000 0.01894 0.01865 1.90696 A27 1.93230 0.00823 0.00000 0.03082 0.03060 1.96291 A28 1.88832 -0.00159 0.00000 -0.00205 -0.00240 1.88592 A29 1.93251 -0.00604 0.00000 -0.03251 -0.03272 1.89979 A30 1.93257 -0.00605 0.00000 -0.03265 -0.03285 1.89972 A31 3.14159 -0.00093 0.00000 -0.01323 -0.01323 3.12837 A32 3.14159 -0.00051 0.00000 -0.00730 -0.00730 3.13429 D1 -1.04914 0.00106 0.00000 0.00790 0.00792 -1.04121 D2 1.04526 0.00066 0.00000 0.00299 0.00303 1.04828 D3 3.13965 0.00062 0.00000 0.00249 0.00251 -3.14102 D4 3.13965 0.00119 0.00000 0.01504 0.01501 -3.12852 D5 -1.04914 0.00079 0.00000 0.01013 0.01011 -1.03902 D6 1.04526 0.00075 0.00000 0.00963 0.00960 1.05486 D7 1.04526 -0.00154 0.00000 -0.01722 -0.01723 1.02803 D8 3.13965 -0.00195 0.00000 -0.02213 -0.02212 3.11753 D9 -1.04914 -0.00199 0.00000 -0.02263 -0.02264 -1.07177 D10 1.04678 0.00024 0.00000 -0.00162 -0.00154 1.04524 D11 3.14118 0.00086 0.00000 0.00601 0.00609 -3.13592 D12 -1.04761 0.00054 0.00000 0.00207 0.00215 -1.04546 D13 3.14118 -0.00086 0.00000 -0.00604 -0.00613 3.13505 D14 -1.04761 -0.00023 0.00000 0.00158 0.00151 -1.04611 D15 1.04678 -0.00056 0.00000 -0.00236 -0.00243 1.04435 D16 -1.04762 -0.00031 0.00000 -0.00379 -0.00380 -1.05141 D17 1.04678 0.00031 0.00000 0.00383 0.00383 1.05062 D18 3.14118 -0.00001 0.00000 -0.00010 -0.00010 3.14107 D19 3.14130 -0.00119 0.00000 -0.01484 -0.01481 3.12649 D20 -1.04749 -0.00075 0.00000 -0.00941 -0.00938 -1.05687 D21 1.04691 -0.00080 0.00000 -0.01006 -0.01004 1.03687 D22 1.04691 -0.00105 0.00000 -0.00759 -0.00761 1.03929 D23 3.14130 -0.00060 0.00000 -0.00215 -0.00218 3.13913 D24 -1.04749 -0.00065 0.00000 -0.00281 -0.00284 -1.05033 D25 -1.04749 0.00155 0.00000 0.01743 0.01744 -1.03005 D26 1.04691 0.00200 0.00000 0.02287 0.02288 1.06978 D27 3.14130 0.00195 0.00000 0.02222 0.02221 -3.11967 D28 -1.07378 0.00099 0.00000 0.02026 0.02045 -1.05333 D29 -3.11575 -0.00014 0.00000 0.00234 0.00244 -3.11331 D30 1.04678 0.00043 0.00000 0.01140 0.01155 1.05833 D31 1.02061 0.00057 0.00000 0.00922 0.00926 1.02987 D32 -1.02135 -0.00057 0.00000 -0.00871 -0.00875 -1.03010 D33 3.14118 0.00001 0.00000 0.00036 0.00036 3.14154 D34 3.11501 0.00017 0.00000 -0.00162 -0.00172 3.11329 D35 1.07304 -0.00097 0.00000 -0.01954 -0.01973 1.05331 D36 -1.04761 -0.00039 0.00000 -0.01048 -0.01062 -1.05823 Item Value Threshold Converged? Maximum Force 0.040330 0.000450 NO RMS Force 0.009349 0.000300 NO Maximum Displacement 0.183334 0.001800 NO RMS Displacement 0.055851 0.001200 NO Predicted change in Energy=-1.138811D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.408456 -1.496986 0.009039 2 6 0 0.073779 -0.792490 1.253695 3 1 0 -0.286280 0.236441 1.250463 4 1 0 -0.316294 -1.311640 2.128348 5 1 0 1.162406 -0.798351 1.282068 6 6 0 -1.913177 -1.481136 -0.018313 7 1 0 -2.268806 -0.450585 -0.020487 8 1 0 -2.268889 -1.993684 -0.912326 9 1 0 -2.286668 -1.993081 0.867228 10 6 0 0.073974 -2.927115 0.021179 11 1 0 -0.287446 -3.439734 -0.870384 12 1 0 1.162605 -2.948057 0.038462 13 1 0 -0.314160 -3.424791 0.909108 14 6 0 0.087668 -0.781609 -1.229892 15 1 0 -0.296412 0.242519 -1.233381 16 1 0 -0.296296 -1.290695 -2.118579 17 6 0 1.555548 -0.738745 -1.304074 18 7 0 2.713937 -0.713519 -1.347411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509316 0.000000 3 H 2.135610 1.090116 0.000000 4 H 2.129394 1.089354 1.779926 0.000000 5 H 2.139229 1.089012 1.780586 1.779385 0.000000 6 C 1.505052 2.457688 2.684522 2.680843 3.408283 7 H 2.134649 2.688520 2.453105 3.028400 3.686571 8 H 2.134674 3.409195 3.685357 3.677433 4.244758 9 H 2.123741 2.676282 3.019799 2.436628 3.673633 10 C 1.509356 2.464897 3.413064 2.683697 2.702991 11 H 2.135954 3.413224 4.244085 3.677229 3.702975 12 H 2.138856 2.703480 3.702600 3.038525 2.483504 13 H 2.129659 2.682954 3.677216 2.439664 3.036039 14 C 1.514217 2.483649 2.707107 3.423726 2.732267 15 H 2.140570 2.719160 2.483873 3.703651 3.088534 16 H 2.140536 3.428906 3.699012 4.247026 3.732910 17 C 2.481231 2.956469 3.296813 3.951395 2.616533 18 N 3.493297 3.707078 4.080770 4.649834 3.054277 6 7 8 9 10 6 C 0.000000 7 H 1.090189 0.000000 8 H 1.090182 1.782283 0.000000 9 H 1.088929 1.779790 1.779643 0.000000 10 C 2.457882 3.409333 2.689188 2.675976 0.000000 11 H 2.684237 3.685529 2.453352 3.018110 1.090087 12 H 3.408154 4.244458 3.686459 3.673733 1.088970 13 H 2.682305 3.678408 3.030950 2.437690 1.089379 14 C 2.441442 2.669308 2.668958 3.391614 2.483659 15 H 2.657311 2.416991 2.999057 3.656718 3.428948 16 H 2.657384 2.999762 2.416685 3.656497 2.719106 17 C 3.773112 4.044294 4.044089 4.588086 2.956403 18 N 4.875030 5.163099 5.163011 5.616757 3.707082 11 12 13 14 15 11 H 0.000000 12 H 1.780561 0.000000 13 H 1.779755 1.779364 0.000000 14 C 2.708428 2.730880 3.423915 0.000000 15 H 3.700113 3.731767 4.247321 1.093786 0.000000 16 H 2.485244 3.086757 3.704264 1.093783 1.770401 17 C 3.298493 2.614931 3.950800 1.470378 2.097053 18 N 4.082660 3.052939 4.648897 2.629779 3.160571 16 17 18 16 H 0.000000 17 C 2.096996 0.000000 18 N 3.160591 1.159474 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4954925 1.7471398 1.7304939 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9115125299 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 160 RedAO= T EigKep= 1.11D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.023607 0.012340 -0.021742 Rot= 0.999964 0.000022 -0.007347 -0.004194 Ang= 0.97 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=85137826. 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) = -306.393261374 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0098 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 -0.000779728 -0.001115557 0.001891947 2 6 0.002122945 0.003221776 0.003929754 3 1 -0.000854056 0.000168016 -0.001272926 4 1 -0.000987464 -0.001279652 -0.000757797 5 1 0.000758398 -0.000823270 -0.001628675 6 6 -0.006037860 0.000312176 -0.000537746 7 1 0.001183613 0.000724996 0.000212224 8 1 0.001173498 -0.000548955 -0.000523794 9 1 0.000629848 -0.000431938 0.000744340 10 6 0.002153308 -0.004991414 -0.000839394 11 1 -0.000860391 0.001010279 -0.000782239 12 1 0.000776868 0.001793815 -0.000088763 13 1 -0.000989713 0.001290749 0.000724961 14 6 0.010750702 0.004504411 -0.007850142 15 1 -0.002055158 -0.000731984 0.002414282 16 1 -0.002080265 -0.001689582 0.001846601 17 6 -0.005139841 -0.001449047 0.002581820 18 7 0.000235297 0.000035181 -0.000064453 ------------------------------------------------------------------- Cartesian Forces: Max 0.010750702 RMS 0.002655119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005059348 RMS 0.001368880 Search for a local minimum. Step number 2 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.10D-02 DEPred=-1.14D-02 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 5.0454D-01 7.7434D-01 Trust test= 9.67D-01 RLast= 2.58D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.04867 Eigenvalues --- 0.04868 0.05022 0.05251 0.05330 0.05711 Eigenvalues --- 0.06036 0.06039 0.06041 0.06115 0.06117 Eigenvalues --- 0.06126 0.06380 0.14470 0.14774 0.15739 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16279 Eigenvalues --- 0.22581 0.27892 0.31855 0.32104 0.35303 Eigenvalues --- 0.35740 0.35740 0.36076 0.37213 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37869 1.27797 RFO step: Lambda=-9.19134091D-04 EMin= 7.65814208D-03 Quartic linear search produced a step of 0.03857. Iteration 1 RMS(Cart)= 0.01337931 RMS(Int)= 0.00013785 Iteration 2 RMS(Cart)= 0.00014246 RMS(Int)= 0.00007111 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85219 0.00116 0.00287 0.00382 0.00669 2.85888 R2 2.84414 0.00305 0.00255 0.00927 0.01182 2.85596 R3 2.85227 0.00118 0.00287 0.00391 0.00677 2.85904 R4 2.86146 0.00175 0.00322 0.00560 0.00882 2.87028 R5 2.06002 0.00045 0.00147 0.00149 0.00295 2.06297 R6 2.05858 0.00035 0.00141 0.00122 0.00263 2.06121 R7 2.05793 0.00072 0.00139 0.00223 0.00362 2.06155 R8 2.06016 0.00030 0.00147 0.00108 0.00256 2.06271 R9 2.06014 0.00031 0.00147 0.00109 0.00256 2.06271 R10 2.05778 0.00059 0.00138 0.00187 0.00325 2.06103 R11 2.05997 0.00045 0.00146 0.00149 0.00295 2.06292 R12 2.05786 0.00074 0.00138 0.00228 0.00367 2.06152 R13 2.05863 0.00036 0.00141 0.00123 0.00264 2.06127 R14 2.06696 0.00002 -0.00170 -0.00019 -0.00189 2.06506 R15 2.06695 0.00002 -0.00170 -0.00021 -0.00192 2.06504 R16 2.77861 -0.00506 -0.00507 -0.01914 -0.02421 2.75440 R17 2.19109 0.00024 -0.00004 0.00019 0.00015 2.19124 A1 1.90658 0.00015 -0.00016 0.00558 0.00541 1.91199 A2 1.91082 0.00039 0.00001 0.00231 0.00224 1.91306 A3 1.92786 -0.00055 0.00066 -0.00835 -0.00771 1.92015 A4 1.90676 0.00015 -0.00015 0.00571 0.00556 1.91232 A5 1.88360 0.00038 -0.00104 0.00299 0.00198 1.88557 A6 1.92783 -0.00051 0.00066 -0.00794 -0.00730 1.92054 A7 1.90985 -0.00139 -0.00003 -0.00895 -0.00904 1.90081 A8 1.90209 -0.00184 -0.00033 -0.01190 -0.01230 1.88979 A9 1.91598 -0.00199 0.00021 -0.01288 -0.01275 1.90323 A10 1.91126 0.00161 0.00002 0.01059 0.01055 1.92181 A11 1.91276 0.00170 0.00008 0.01090 0.01092 1.92367 A12 1.91184 0.00190 0.00005 0.01216 0.01211 1.92395 A13 1.91360 -0.00150 0.00011 -0.00966 -0.00958 1.90402 A14 1.91364 -0.00148 0.00012 -0.00951 -0.00944 1.90420 A15 1.89989 -0.00073 -0.00041 -0.00480 -0.00524 1.89464 A16 1.91384 0.00152 0.00012 0.00988 0.00995 1.92380 A17 1.91150 0.00109 0.00003 0.00701 0.00701 1.91852 A18 1.91128 0.00109 0.00002 0.00701 0.00700 1.91828 A19 1.91030 -0.00139 -0.00001 -0.00888 -0.00895 1.90135 A20 1.91546 -0.00194 0.00019 -0.01253 -0.01241 1.90304 A21 1.90238 -0.00186 -0.00032 -0.01208 -0.01248 1.88990 A22 1.91281 0.00169 0.00008 0.01097 0.01099 1.92380 A23 1.91100 0.00161 0.00001 0.01044 0.01039 1.92139 A24 1.91183 0.00188 0.00005 0.01200 0.01195 1.92378 A25 1.90701 -0.00325 0.00072 -0.02304 -0.02256 1.88445 A26 1.90696 -0.00323 0.00072 -0.02279 -0.02231 1.88466 A27 1.96291 -0.00331 0.00118 -0.01340 -0.01233 1.95058 A28 1.88592 0.00273 -0.00009 0.01311 0.01262 1.89855 A29 1.89979 0.00366 -0.00126 0.02355 0.02217 1.92197 A30 1.89972 0.00369 -0.00127 0.02395 0.02258 1.92230 A31 3.12837 0.00012 -0.00051 0.00253 0.00202 3.13039 A32 3.13429 0.00005 -0.00028 0.00099 0.00070 3.13500 D1 -1.04121 0.00010 0.00031 0.00516 0.00548 -1.03574 D2 1.04828 0.00012 0.00012 0.00553 0.00565 1.05394 D3 -3.14102 0.00011 0.00010 0.00531 0.00542 -3.13560 D4 -3.12852 -0.00041 0.00058 -0.00658 -0.00600 -3.13453 D5 -1.03902 -0.00039 0.00039 -0.00621 -0.00583 -1.04485 D6 1.05486 -0.00040 0.00037 -0.00643 -0.00606 1.04879 D7 1.02803 0.00033 -0.00066 0.00723 0.00657 1.03460 D8 3.11753 0.00035 -0.00085 0.00760 0.00674 3.12427 D9 -1.07177 0.00034 -0.00087 0.00738 0.00651 -1.06526 D10 1.04524 -0.00034 -0.00006 -0.00482 -0.00488 1.04036 D11 -3.13592 -0.00032 0.00023 -0.00461 -0.00437 -3.14029 D12 -1.04546 -0.00033 0.00008 -0.00467 -0.00459 -1.05005 D13 3.13505 0.00031 -0.00024 0.00479 0.00455 3.13960 D14 -1.04611 0.00033 0.00006 0.00500 0.00506 -1.04105 D15 1.04435 0.00032 -0.00009 0.00494 0.00484 1.04919 D16 -1.05141 0.00001 -0.00015 0.00027 0.00012 -1.05129 D17 1.05062 0.00002 0.00015 0.00048 0.00063 1.05125 D18 3.14107 0.00002 0.00000 0.00042 0.00042 3.14149 D19 3.12649 0.00041 -0.00057 0.00667 0.00610 3.13259 D20 -1.05687 0.00042 -0.00036 0.00687 0.00651 -1.05036 D21 1.03687 0.00040 -0.00039 0.00656 0.00618 1.04305 D22 1.03929 -0.00010 -0.00029 -0.00499 -0.00529 1.03400 D23 3.13913 -0.00009 -0.00008 -0.00479 -0.00489 3.13424 D24 -1.05033 -0.00011 -0.00011 -0.00510 -0.00521 -1.05554 D25 -1.03005 -0.00035 0.00067 -0.00739 -0.00672 -1.03677 D26 1.06978 -0.00034 0.00088 -0.00719 -0.00631 1.06347 D27 -3.11967 -0.00036 0.00086 -0.00750 -0.00664 -3.12631 D28 -1.05333 -0.00033 0.00079 -0.00885 -0.00795 -1.06129 D29 -3.11331 0.00014 0.00009 0.00197 0.00200 -3.11130 D30 1.05833 -0.00011 0.00045 -0.00378 -0.00331 1.05502 D31 1.02987 -0.00023 0.00036 -0.00510 -0.00466 1.02521 D32 -1.03010 0.00024 -0.00034 0.00572 0.00530 -1.02481 D33 3.14154 -0.00001 0.00001 -0.00003 -0.00002 3.14152 D34 3.11329 -0.00012 -0.00007 -0.00095 -0.00096 3.11233 D35 1.05331 0.00036 -0.00076 0.00987 0.00900 1.06231 D36 -1.05823 0.00010 -0.00041 0.00412 0.00369 -1.05455 Item Value Threshold Converged? Maximum Force 0.005059 0.000450 NO RMS Force 0.001369 0.000300 NO Maximum Displacement 0.057252 0.001800 NO RMS Displacement 0.013439 0.001200 NO Predicted change in Energy=-4.767056D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.410426 -1.497181 0.009118 2 6 0 0.080230 -0.786758 1.251409 3 1 0 -0.286196 0.241511 1.238911 4 1 0 -0.309974 -1.313396 2.123256 5 1 0 1.171058 -0.798201 1.260670 6 6 0 -1.921374 -1.480576 -0.019457 7 1 0 -2.267070 -0.445225 -0.021616 8 1 0 -2.267364 -1.995813 -0.917387 9 1 0 -2.290964 -1.993941 0.869011 10 6 0 0.080569 -2.928220 0.015198 11 1 0 -0.286999 -3.432727 -0.880384 12 1 0 1.171399 -2.930082 0.028264 13 1 0 -0.308074 -3.419553 0.908139 14 6 0 0.091300 -0.780073 -1.232270 15 1 0 -0.306398 0.237669 -1.217622 16 1 0 -0.306728 -1.300738 -2.106699 17 6 0 1.547509 -0.748621 -1.286683 18 7 0 2.706534 -0.731331 -1.317115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512854 0.000000 3 H 2.133277 1.091679 0.000000 4 H 2.124487 1.090745 1.788957 0.000000 5 H 2.134489 1.090927 1.790268 1.789675 0.000000 6 C 1.511310 2.470405 2.687542 2.686220 3.415772 7 H 2.134171 2.692036 2.446304 3.030581 3.686404 8 H 2.134306 3.417116 3.685142 3.680024 4.242752 9 H 2.126642 2.688136 3.025420 2.441432 3.683583 10 C 1.512940 2.472666 3.417483 2.684044 2.697656 11 H 2.133726 3.417681 4.241631 3.676132 3.694695 12 H 2.134419 2.698253 3.694490 3.032678 2.462467 13 H 2.124672 2.683323 3.676042 2.431546 3.030445 14 C 1.518886 2.483712 2.700532 3.421258 2.716791 15 H 2.127303 2.700934 2.456619 3.683379 3.065588 16 H 2.127446 3.419181 3.684028 4.229976 3.711546 17 C 2.464336 2.931940 3.274364 3.923888 2.575496 18 N 3.472875 3.673943 4.054149 4.612405 3.001189 6 7 8 9 10 6 C 0.000000 7 H 1.091541 0.000000 8 H 1.091538 1.790734 0.000000 9 H 1.090649 1.786703 1.786555 0.000000 10 C 2.470759 3.417313 2.692932 2.688130 0.000000 11 H 2.687614 3.685557 2.447025 3.024296 1.091650 12 H 3.415932 4.242650 3.686760 3.683907 1.090910 13 H 2.687528 3.680862 3.032886 2.442490 1.090777 14 C 2.452035 2.672025 2.672166 3.400593 2.484114 15 H 2.645017 2.396041 2.987302 3.643161 3.419422 16 H 2.644997 2.987042 2.396182 3.643155 2.702063 17 C 3.764940 4.030318 4.030524 4.575119 2.932142 18 N 4.864445 5.147516 5.147656 5.598957 3.673836 11 12 13 14 15 11 H 0.000000 12 H 1.790312 0.000000 13 H 1.788696 1.789582 0.000000 14 C 2.702499 2.716265 3.421652 0.000000 15 H 3.685907 3.710898 4.230147 1.092785 0.000000 16 H 2.459596 3.065565 3.684919 1.092770 1.776839 17 C 3.276419 2.574746 3.923558 1.457565 2.101073 18 N 4.055800 3.000198 4.611524 2.617064 3.166484 16 17 18 16 H 0.000000 17 C 2.101298 0.000000 18 N 3.166609 1.159553 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4893835 1.7607024 1.7449722 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 316.2561119734 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 160 RedAO= T EigKep= 1.09D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000816 -0.003723 0.006302 Rot= 0.999999 0.000002 0.001462 0.000848 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=85137826. 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) = -306.393723783 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0099 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 -0.000862328 -0.000931398 0.001573921 2 6 0.000295549 0.000488361 0.001401011 3 1 0.000150171 -0.000769185 -0.000039518 4 1 0.000264831 0.000410870 -0.000494743 5 1 -0.000837472 -0.000028237 -0.000001954 6 6 -0.001272756 0.000043233 -0.000101272 7 1 0.000416227 -0.000654291 0.000078113 8 1 0.000411324 0.000265210 0.000596140 9 1 0.000398266 0.000273226 -0.000473444 10 6 0.000292219 -0.001446907 0.000271212 11 1 0.000155196 0.000423202 0.000641106 12 1 -0.000849375 0.000026339 0.000022164 13 1 0.000261085 0.000220909 -0.000612330 14 6 0.000196427 0.001200210 -0.002067713 15 1 -0.000577977 0.000438687 -0.000033435 16 1 -0.000579337 -0.000178445 -0.000389629 17 6 0.002059696 0.000290694 -0.000521351 18 7 0.000078252 -0.000072477 0.000151724 ------------------------------------------------------------------- Cartesian Forces: Max 0.002067713 RMS 0.000706926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003515188 RMS 0.000549030 Search for a local minimum. Step number 3 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.62D-04 DEPred=-4.77D-04 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 8.03D-02 DXNew= 8.4853D-01 2.4079D-01 Trust test= 9.70D-01 RLast= 8.03D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.04857 Eigenvalues --- 0.04867 0.05158 0.05287 0.05328 0.05866 Eigenvalues --- 0.06125 0.06153 0.06156 0.06200 0.06232 Eigenvalues --- 0.06234 0.06452 0.14016 0.14492 0.14868 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16043 0.16162 Eigenvalues --- 0.22976 0.29007 0.31855 0.32249 0.34617 Eigenvalues --- 0.35740 0.35868 0.36811 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37338 0.41034 1.27795 RFO step: Lambda=-8.37892635D-05 EMin= 7.65806086D-03 Quartic linear search produced a step of -0.03125. Iteration 1 RMS(Cart)= 0.00391179 RMS(Int)= 0.00000707 Iteration 2 RMS(Cart)= 0.00000819 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85888 0.00072 -0.00021 0.00287 0.00266 2.86155 R2 2.85596 0.00005 -0.00037 0.00161 0.00124 2.85720 R3 2.85904 0.00069 -0.00021 0.00281 0.00259 2.86164 R4 2.87028 0.00352 -0.00028 0.01068 0.01040 2.88068 R5 2.06297 -0.00077 -0.00009 -0.00157 -0.00166 2.06131 R6 2.06121 -0.00069 -0.00008 -0.00140 -0.00148 2.05973 R7 2.06155 -0.00084 -0.00011 -0.00167 -0.00178 2.05977 R8 2.06271 -0.00075 -0.00008 -0.00155 -0.00163 2.06108 R9 2.06271 -0.00075 -0.00008 -0.00154 -0.00162 2.06109 R10 2.06103 -0.00065 -0.00010 -0.00123 -0.00133 2.05969 R11 2.06292 -0.00078 -0.00009 -0.00158 -0.00167 2.06125 R12 2.06152 -0.00085 -0.00011 -0.00170 -0.00182 2.05971 R13 2.06127 -0.00069 -0.00008 -0.00139 -0.00148 2.05979 R14 2.06506 0.00061 0.00006 0.00153 0.00159 2.06665 R15 2.06504 0.00061 0.00006 0.00151 0.00157 2.06660 R16 2.75440 0.00216 0.00076 0.00425 0.00500 2.75940 R17 2.19124 0.00008 0.00000 0.00007 0.00007 2.19130 A1 1.91199 -0.00010 -0.00017 -0.00175 -0.00192 1.91007 A2 1.91306 -0.00004 -0.00007 0.00045 0.00037 1.91343 A3 1.92015 0.00017 0.00024 0.00197 0.00221 1.92236 A4 1.91232 -0.00010 -0.00017 -0.00178 -0.00195 1.91036 A5 1.88557 -0.00010 -0.00006 -0.00101 -0.00107 1.88450 A6 1.92054 0.00017 0.00023 0.00208 0.00231 1.92284 A7 1.90081 -0.00018 0.00028 -0.00221 -0.00193 1.89888 A8 1.88979 0.00016 0.00038 -0.00044 -0.00005 1.88973 A9 1.90323 0.00000 0.00040 -0.00129 -0.00089 1.90234 A10 1.92181 -0.00003 -0.00033 0.00072 0.00039 1.92220 A11 1.92367 0.00009 -0.00034 0.00177 0.00143 1.92510 A12 1.92395 -0.00004 -0.00038 0.00134 0.00097 1.92492 A13 1.90402 -0.00020 0.00030 -0.00216 -0.00186 1.90216 A14 1.90420 -0.00018 0.00029 -0.00205 -0.00176 1.90245 A15 1.89464 -0.00021 0.00016 -0.00207 -0.00191 1.89273 A16 1.92380 0.00023 -0.00031 0.00285 0.00254 1.92634 A17 1.91852 0.00017 -0.00022 0.00162 0.00140 1.91992 A18 1.91828 0.00017 -0.00022 0.00168 0.00146 1.91974 A19 1.90135 -0.00017 0.00028 -0.00216 -0.00188 1.89947 A20 1.90304 -0.00002 0.00039 -0.00134 -0.00095 1.90209 A21 1.88990 0.00016 0.00039 -0.00049 -0.00009 1.88981 A22 1.92380 0.00010 -0.00034 0.00182 0.00148 1.92528 A23 1.92139 -0.00003 -0.00032 0.00071 0.00038 1.92177 A24 1.92378 -0.00004 -0.00037 0.00135 0.00098 1.92476 A25 1.88445 -0.00031 0.00070 -0.00461 -0.00390 1.88055 A26 1.88466 -0.00032 0.00070 -0.00459 -0.00389 1.88076 A27 1.95058 0.00056 0.00039 0.00184 0.00223 1.95281 A28 1.89855 -0.00006 -0.00039 -0.00132 -0.00172 1.89682 A29 1.92197 0.00004 -0.00069 0.00409 0.00340 1.92537 A30 1.92230 0.00005 -0.00071 0.00418 0.00348 1.92578 A31 3.13039 -0.00035 -0.00006 -0.00667 -0.00674 3.12365 A32 3.13500 -0.00017 -0.00002 -0.00328 -0.00330 3.13169 D1 -1.03574 -0.00003 -0.00017 -0.00001 -0.00018 -1.03592 D2 1.05394 -0.00007 -0.00018 -0.00067 -0.00085 1.05309 D3 -3.13560 -0.00003 -0.00017 -0.00006 -0.00023 -3.13583 D4 -3.13453 0.00018 0.00019 0.00299 0.00318 -3.13135 D5 -1.04485 0.00014 0.00018 0.00233 0.00251 -1.04235 D6 1.04879 0.00018 0.00019 0.00294 0.00313 1.05192 D7 1.03460 -0.00011 -0.00021 -0.00113 -0.00133 1.03327 D8 3.12427 -0.00015 -0.00021 -0.00179 -0.00200 3.12227 D9 -1.06526 -0.00011 -0.00020 -0.00118 -0.00139 -1.06665 D10 1.04036 0.00006 0.00015 0.00023 0.00038 1.04074 D11 -3.14029 0.00011 0.00014 0.00116 0.00129 -3.13900 D12 -1.05005 0.00009 0.00014 0.00076 0.00090 -1.04915 D13 3.13960 -0.00012 -0.00014 -0.00141 -0.00155 3.13805 D14 -1.04105 -0.00006 -0.00016 -0.00048 -0.00064 -1.04169 D15 1.04919 -0.00009 -0.00015 -0.00088 -0.00103 1.04815 D16 -1.05129 -0.00003 0.00000 -0.00053 -0.00054 -1.05183 D17 1.05125 0.00003 -0.00002 0.00039 0.00037 1.05162 D18 3.14149 0.00000 -0.00001 0.00000 -0.00002 3.14147 D19 3.13259 -0.00018 -0.00019 -0.00280 -0.00299 3.12960 D20 -1.05036 -0.00018 -0.00020 -0.00269 -0.00289 -1.05325 D21 1.04305 -0.00014 -0.00019 -0.00212 -0.00231 1.04074 D22 1.03400 0.00003 0.00017 0.00019 0.00035 1.03435 D23 3.13424 0.00003 0.00015 0.00030 0.00045 3.13469 D24 -1.05554 0.00007 0.00016 0.00086 0.00103 -1.05452 D25 -1.03677 0.00011 0.00021 0.00126 0.00147 -1.03530 D26 1.06347 0.00011 0.00020 0.00137 0.00156 1.06503 D27 -3.12631 0.00015 0.00021 0.00193 0.00214 -3.12417 D28 -1.06129 -0.00012 0.00025 -0.00155 -0.00129 -1.06258 D29 -3.11130 0.00028 -0.00006 0.00492 0.00486 -3.10645 D30 1.05502 0.00008 0.00010 0.00163 0.00173 1.05675 D31 1.02521 -0.00020 0.00015 -0.00314 -0.00299 1.02222 D32 -1.02481 0.00020 -0.00017 0.00333 0.00316 -1.02165 D33 3.14152 0.00000 0.00000 0.00003 0.00003 3.14155 D34 3.11233 -0.00028 0.00003 -0.00470 -0.00467 3.10766 D35 1.06231 0.00012 -0.00028 0.00176 0.00148 1.06379 D36 -1.05455 -0.00009 -0.00012 -0.00153 -0.00165 -1.05619 Item Value Threshold Converged? Maximum Force 0.003515 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.015741 0.001800 NO RMS Displacement 0.003910 0.001200 NO Predicted change in Energy=-4.236480D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.408946 -1.497519 0.009595 2 6 0 0.079209 -0.787136 1.254608 3 1 0 -0.288559 0.239698 1.240417 4 1 0 -0.312673 -1.314024 2.124571 5 1 0 1.169083 -0.798361 1.265203 6 6 0 -1.920540 -1.480683 -0.019337 7 1 0 -2.263895 -0.445463 -0.020970 8 1 0 -2.264319 -1.996121 -0.916958 9 1 0 -2.288209 -1.994039 0.869067 10 6 0 0.079455 -2.930889 0.017171 11 1 0 -0.289330 -3.433246 -0.878042 12 1 0 1.169313 -2.934009 0.030922 13 1 0 -0.311050 -3.420393 0.909350 14 6 0 0.093444 -0.777603 -1.236636 15 1 0 -0.309435 0.238965 -1.219570 16 1 0 -0.309923 -1.299631 -2.108840 17 6 0 1.552101 -0.743937 -1.295012 18 7 0 2.711305 -0.728866 -1.320792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.514265 0.000000 3 H 2.132449 1.090800 0.000000 4 H 2.125103 1.089963 1.787838 0.000000 5 H 2.134373 1.089983 1.789665 1.788861 0.000000 6 C 1.511965 2.470414 2.685155 2.685024 3.414876 7 H 2.132742 2.689605 2.441822 3.027377 3.682949 8 H 2.132959 3.416060 3.681954 3.677646 4.240838 9 H 2.125289 2.685130 3.020940 2.437509 3.679597 10 C 1.514313 2.475263 3.418244 2.684987 2.700472 11 H 2.132897 3.418467 4.240093 3.675232 3.696362 12 H 2.134212 2.700888 3.696037 3.033810 2.466666 13 H 2.125226 2.684315 3.675102 2.431780 3.031909 14 C 1.524390 2.491303 2.704925 3.427885 2.723349 15 H 2.129818 2.706563 2.460076 3.687149 3.071833 16 H 2.129961 3.424450 3.686125 4.233437 3.717916 17 C 2.472971 2.944799 3.283895 3.936487 2.589280 18 N 3.478034 3.682935 4.061661 4.621405 3.011752 6 7 8 9 10 6 C 0.000000 7 H 1.090677 0.000000 8 H 1.090680 1.790904 0.000000 9 H 1.089943 1.786293 1.786186 0.000000 10 C 2.470711 3.416151 2.690662 2.685004 0.000000 11 H 2.685280 3.682435 2.442831 3.019805 1.090766 12 H 3.414949 4.240574 3.683469 3.679740 1.089950 13 H 2.686149 3.678220 3.029721 2.438292 1.089996 14 C 2.456069 2.673052 2.673206 3.403817 2.491760 15 H 2.644506 2.392696 2.984754 3.642013 3.424724 16 H 2.644408 2.984428 2.392770 3.641943 2.707866 17 C 3.772185 4.034116 4.034346 4.581917 2.945041 18 N 4.869600 5.149996 5.150325 5.602792 3.683162 11 12 13 14 15 11 H 0.000000 12 H 1.789719 0.000000 13 H 1.787570 1.788765 0.000000 14 C 2.706944 2.722918 3.428295 0.000000 15 H 3.688114 3.717283 4.233580 1.093624 0.000000 16 H 2.463250 3.072119 3.688780 1.093599 1.777099 17 C 3.285896 2.588637 3.936236 1.460212 2.106443 18 N 4.063681 3.011233 4.620874 2.619666 3.173612 16 17 18 16 H 0.000000 17 C 2.106714 0.000000 18 N 3.174052 1.159589 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4769479 1.7548211 1.7383097 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8707592406 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.001880 0.001063 -0.001836 Rot= 1.000000 -0.000001 -0.000146 -0.000099 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=85137826. 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) = -306.393766051 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0099 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 -0.000216951 -0.000551713 0.000938318 2 6 0.000103349 0.000047905 -0.000160059 3 1 0.000099361 -0.000182309 0.000075629 4 1 0.000101655 0.000109367 -0.000119365 5 1 -0.000189746 0.000044219 0.000060130 6 6 0.000057683 0.000104035 -0.000188082 7 1 -0.000044088 -0.000230914 0.000015035 8 1 -0.000038773 0.000108453 0.000202670 9 1 0.000043290 0.000095043 -0.000167702 10 6 0.000103353 0.000123849 -0.000124630 11 1 0.000103308 0.000030270 0.000185464 12 1 -0.000186654 -0.000074049 -0.000011105 13 1 0.000103225 0.000043277 -0.000163401 14 6 0.000058633 0.000441848 -0.000770330 15 1 0.000051732 0.000006901 -0.000025546 16 1 0.000048188 0.000025798 -0.000017353 17 6 -0.000250709 -0.000155054 0.000293560 18 7 0.000053147 0.000013073 -0.000023235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938318 RMS 0.000225191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000633709 RMS 0.000131785 Search for a local minimum. Step number 4 out of a maximum of 95 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= -4.23D-05 DEPred=-4.24D-05 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 8.4853D-01 6.7020D-02 Trust test= 9.98D-01 RLast= 2.23D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00765 0.00766 0.00766 0.00766 0.04842 Eigenvalues --- 0.04867 0.05154 0.05336 0.05517 0.05858 Eigenvalues --- 0.06126 0.06166 0.06168 0.06220 0.06241 Eigenvalues --- 0.06245 0.06765 0.14158 0.14488 0.14925 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16016 0.16108 0.16160 Eigenvalues --- 0.22453 0.28690 0.31855 0.32409 0.34694 Eigenvalues --- 0.35740 0.35746 0.37024 0.37229 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37578 0.37959 1.27789 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.06516244D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00097 -0.00097 Iteration 1 RMS(Cart)= 0.00172816 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86155 -0.00007 0.00000 0.00010 0.00011 2.86165 R2 2.85720 -0.00001 0.00000 0.00017 0.00017 2.85737 R3 2.86164 -0.00008 0.00000 0.00008 0.00008 2.86172 R4 2.88068 0.00058 0.00001 0.00259 0.00260 2.88328 R5 2.06131 -0.00020 0.00000 -0.00064 -0.00064 2.06067 R6 2.05973 -0.00019 0.00000 -0.00058 -0.00058 2.05915 R7 2.05977 -0.00019 0.00000 -0.00061 -0.00062 2.05915 R8 2.06108 -0.00020 0.00000 -0.00064 -0.00064 2.06044 R9 2.06109 -0.00021 0.00000 -0.00064 -0.00065 2.06044 R10 2.05969 -0.00020 0.00000 -0.00060 -0.00060 2.05909 R11 2.06125 -0.00020 0.00000 -0.00064 -0.00064 2.06061 R12 2.05971 -0.00019 0.00000 -0.00061 -0.00061 2.05909 R13 2.05979 -0.00019 0.00000 -0.00058 -0.00058 2.05921 R14 2.06665 -0.00002 0.00000 0.00003 0.00004 2.06669 R15 2.06660 -0.00002 0.00000 0.00004 0.00004 2.06664 R16 2.75940 -0.00021 0.00000 -0.00053 -0.00053 2.75887 R17 2.19130 0.00006 0.00000 0.00005 0.00005 2.19135 A1 1.91007 0.00005 0.00000 0.00081 0.00081 1.91088 A2 1.91343 0.00000 0.00000 0.00008 0.00008 1.91351 A3 1.92236 -0.00004 0.00000 -0.00076 -0.00075 1.92161 A4 1.91036 0.00005 0.00000 0.00083 0.00083 1.91119 A5 1.88450 -0.00001 0.00000 -0.00016 -0.00016 1.88434 A6 1.92284 -0.00005 0.00000 -0.00078 -0.00078 1.92206 A7 1.89888 0.00009 0.00000 0.00039 0.00039 1.89927 A8 1.88973 0.00004 0.00000 0.00014 0.00014 1.88987 A9 1.90234 0.00009 0.00000 0.00041 0.00041 1.90274 A10 1.92220 -0.00006 0.00000 -0.00031 -0.00031 1.92189 A11 1.92510 -0.00008 0.00000 -0.00028 -0.00028 1.92483 A12 1.92492 -0.00007 0.00000 -0.00032 -0.00032 1.92460 A13 1.90216 0.00014 0.00000 0.00074 0.00073 1.90289 A14 1.90245 0.00014 0.00000 0.00072 0.00072 1.90317 A15 1.89273 -0.00001 0.00000 -0.00039 -0.00039 1.89234 A16 1.92634 -0.00011 0.00000 -0.00021 -0.00021 1.92612 A17 1.91992 -0.00007 0.00000 -0.00044 -0.00044 1.91948 A18 1.91974 -0.00007 0.00000 -0.00039 -0.00039 1.91935 A19 1.89947 0.00009 0.00000 0.00038 0.00038 1.89985 A20 1.90209 0.00009 0.00000 0.00041 0.00041 1.90250 A21 1.88981 0.00004 0.00000 0.00015 0.00015 1.88996 A22 1.92528 -0.00008 0.00000 -0.00028 -0.00028 1.92500 A23 1.92177 -0.00006 0.00000 -0.00030 -0.00030 1.92147 A24 1.92476 -0.00007 0.00000 -0.00033 -0.00033 1.92443 A25 1.88055 0.00018 0.00000 0.00064 0.00064 1.88119 A26 1.88076 0.00017 0.00000 0.00061 0.00060 1.88137 A27 1.95281 -0.00063 0.00000 -0.00287 -0.00287 1.94994 A28 1.89682 -0.00003 0.00000 0.00046 0.00046 1.89728 A29 1.92537 0.00016 0.00000 0.00061 0.00061 1.92598 A30 1.92578 0.00016 0.00000 0.00063 0.00063 1.92641 A31 3.12365 0.00004 -0.00001 0.00033 0.00033 3.12398 A32 3.13169 0.00001 0.00000 -0.00004 -0.00005 3.13165 D1 -1.03592 0.00004 0.00000 0.00132 0.00132 -1.03459 D2 1.05309 0.00004 0.00000 0.00126 0.00126 1.05434 D3 -3.13583 0.00003 0.00000 0.00119 0.00119 -3.13465 D4 -3.13135 -0.00005 0.00000 -0.00024 -0.00024 -3.13159 D5 -1.04235 -0.00005 0.00000 -0.00031 -0.00031 -1.04265 D6 1.05192 -0.00006 0.00000 -0.00038 -0.00038 1.05154 D7 1.03327 0.00004 0.00000 0.00116 0.00116 1.03443 D8 3.12227 0.00004 0.00000 0.00109 0.00109 3.12336 D9 -1.06665 0.00003 0.00000 0.00102 0.00102 -1.06563 D10 1.04074 -0.00005 0.00000 -0.00097 -0.00097 1.03977 D11 -3.13900 -0.00002 0.00000 -0.00035 -0.00035 -3.13935 D12 -1.04915 -0.00003 0.00000 -0.00063 -0.00063 -1.04979 D13 3.13805 0.00001 0.00000 0.00014 0.00014 3.13819 D14 -1.04169 0.00005 0.00000 0.00076 0.00076 -1.04093 D15 1.04815 0.00003 0.00000 0.00047 0.00047 1.04863 D16 -1.05183 -0.00002 0.00000 -0.00042 -0.00042 -1.05225 D17 1.05162 0.00001 0.00000 0.00020 0.00020 1.05182 D18 3.14147 0.00000 0.00000 -0.00009 -0.00009 3.14138 D19 3.12960 0.00005 0.00000 0.00039 0.00038 3.12999 D20 -1.05325 0.00006 0.00000 0.00052 0.00052 -1.05273 D21 1.04074 0.00005 0.00000 0.00045 0.00045 1.04118 D22 1.03435 -0.00004 0.00000 -0.00117 -0.00117 1.03318 D23 3.13469 -0.00003 0.00000 -0.00103 -0.00103 3.13365 D24 -1.05452 -0.00004 0.00000 -0.00111 -0.00111 -1.05562 D25 -1.03530 -0.00003 0.00000 -0.00100 -0.00100 -1.03630 D26 1.06503 -0.00003 0.00000 -0.00087 -0.00087 1.06417 D27 -3.12417 -0.00003 0.00000 -0.00094 -0.00094 -3.12511 D28 -1.06258 0.00004 0.00000 0.00026 0.00026 -1.06232 D29 -3.10645 -0.00010 0.00000 -0.00093 -0.00093 -3.10738 D30 1.05675 -0.00003 0.00000 -0.00034 -0.00033 1.05642 D31 1.02222 0.00007 0.00000 0.00070 0.00070 1.02293 D32 -1.02165 -0.00007 0.00000 -0.00049 -0.00048 -1.02213 D33 3.14155 0.00000 0.00000 0.00011 0.00011 -3.14152 D34 3.10766 0.00010 0.00000 0.00116 0.00115 3.10881 D35 1.06379 -0.00004 0.00000 -0.00004 -0.00003 1.06375 D36 -1.05619 0.00003 0.00000 0.00056 0.00056 -1.05564 Item Value Threshold Converged? Maximum Force 0.000634 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.008648 0.001800 NO RMS Displacement 0.001728 0.001200 NO Predicted change in Energy=-3.359918D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.409652 -1.497579 0.009744 2 6 0 0.079674 -0.786693 1.254078 3 1 0 -0.288533 0.239633 1.240641 4 1 0 -0.310557 -1.313479 2.124459 5 1 0 1.169240 -0.797043 1.263676 6 6 0 -1.921337 -1.480795 -0.019181 7 1 0 -2.265387 -0.446162 -0.020398 8 1 0 -2.265741 -1.996126 -0.916208 9 1 0 -2.288474 -1.994161 0.869045 10 6 0 0.080013 -2.930566 0.016545 11 1 0 -0.289021 -3.433287 -0.877947 12 1 0 1.169561 -2.933187 0.029229 13 1 0 -0.308951 -3.420571 0.908745 14 6 0 0.092923 -0.776961 -1.237691 15 1 0 -0.309168 0.239943 -1.220803 16 1 0 -0.309807 -1.298922 -2.110256 17 6 0 1.551476 -0.745353 -1.292717 18 7 0 2.710775 -0.731948 -1.316216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.514320 0.000000 3 H 2.132530 1.090460 0.000000 4 H 2.125025 1.089654 1.787114 0.000000 5 H 2.134478 1.089657 1.788947 1.788141 0.000000 6 C 1.512055 2.471237 2.685716 2.686596 3.415392 7 H 2.133105 2.690644 2.443049 3.028863 3.683562 8 H 2.133308 3.416701 3.682387 3.678914 4.241319 9 H 2.124845 2.685956 3.021206 2.439580 3.680301 10 C 1.514355 2.475416 3.418246 2.685297 2.700680 11 H 2.132959 3.418469 4.240137 3.675391 3.696330 12 H 2.134306 2.701026 3.695990 3.033841 2.467178 13 H 2.125145 2.684698 3.675278 2.432654 3.032148 14 C 1.525767 2.491823 2.705753 3.428512 2.723178 15 H 2.131508 2.707437 2.461531 3.688346 3.071428 16 H 2.131627 3.425320 3.687291 4.234739 3.717913 17 C 2.471492 2.941781 3.282336 3.932814 2.585329 18 N 3.475835 3.678600 4.059228 4.615719 3.006062 6 7 8 9 10 6 C 0.000000 7 H 1.090338 0.000000 8 H 1.090339 1.790213 0.000000 9 H 1.089624 1.785481 1.785399 0.000000 10 C 2.471541 3.416801 2.691797 2.685767 0.000000 11 H 2.685920 3.682979 2.444242 3.020080 1.090427 12 H 3.415470 4.241063 3.684187 3.680362 1.089625 13 H 2.687670 3.679410 3.031258 2.440233 1.089687 14 C 2.457110 2.674482 2.674511 3.404550 2.492246 15 H 2.646493 2.395518 2.986798 3.643671 3.425583 16 H 2.646262 2.986469 2.395313 3.643448 2.708783 17 C 3.771365 4.034446 4.034518 4.580170 2.941858 18 N 4.868216 5.150049 5.150133 5.600093 3.678462 11 12 13 14 15 11 H 0.000000 12 H 1.789002 0.000000 13 H 1.786848 1.788040 0.000000 14 C 2.707649 2.722782 3.428901 0.000000 15 H 3.689251 3.717253 4.234895 1.093644 0.000000 16 H 2.464656 3.071928 3.689954 1.093620 1.777422 17 C 3.283969 2.584573 3.932482 1.459933 2.106650 18 N 4.060552 3.005165 4.614964 2.619416 3.173914 16 17 18 16 H 0.000000 17 C 2.106936 0.000000 18 N 3.174252 1.159615 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4753748 1.7564732 1.7397827 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8952900272 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000093 -0.000564 0.000822 Rot= 1.000000 0.000011 0.000222 0.000148 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=85137826. 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) = -306.393769496 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0099 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 -0.000143227 -0.000190487 0.000327421 2 6 -0.000065044 -0.000069030 -0.000228732 3 1 -0.000008664 0.000024836 0.000021724 4 1 -0.000005345 -0.000023748 0.000033982 5 1 0.000018112 0.000001698 0.000013600 6 6 0.000263526 -0.000005190 0.000006690 7 1 -0.000014055 0.000018452 0.000005156 8 1 -0.000012517 -0.000011858 -0.000016050 9 1 -0.000045030 -0.000019382 0.000026016 10 6 -0.000065486 0.000234578 -0.000055406 11 1 -0.000004767 -0.000027463 -0.000020764 12 1 0.000019536 -0.000014031 0.000002148 13 1 -0.000004574 -0.000022350 0.000028820 14 6 0.000002062 0.000124206 -0.000207504 15 1 0.000027929 -0.000038844 0.000036823 16 1 0.000031731 -0.000004002 0.000051421 17 6 0.000013387 0.000016288 -0.000027390 18 7 -0.000007573 0.000006327 0.000002048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327421 RMS 0.000089762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191778 RMS 0.000044001 Search for a local minimum. Step number 5 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.45D-06 DEPred=-3.36D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.89D-03 DXNew= 8.4853D-01 2.0666D-02 Trust test= 1.03D+00 RLast= 6.89D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00762 0.00766 0.00766 0.00766 0.04816 Eigenvalues --- 0.04867 0.05115 0.05337 0.05521 0.05875 Eigenvalues --- 0.06129 0.06162 0.06168 0.06220 0.06238 Eigenvalues --- 0.06243 0.06687 0.13994 0.14488 0.14840 Eigenvalues --- 0.15634 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16114 0.16142 Eigenvalues --- 0.22076 0.28073 0.31855 0.32025 0.34529 Eigenvalues --- 0.35512 0.35741 0.37081 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37244 Eigenvalues --- 0.37857 0.41822 1.27801 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.91923188D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02618 -0.01989 -0.00629 Iteration 1 RMS(Cart)= 0.00019545 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86165 -0.00018 0.00002 -0.00052 -0.00050 2.86115 R2 2.85737 -0.00019 0.00001 -0.00054 -0.00053 2.85684 R3 2.86172 -0.00018 0.00002 -0.00052 -0.00051 2.86121 R4 2.88328 0.00019 0.00013 0.00063 0.00077 2.88405 R5 2.06067 0.00003 -0.00003 0.00005 0.00002 2.06069 R6 2.05915 0.00004 -0.00002 0.00008 0.00005 2.05920 R7 2.05915 0.00002 -0.00003 0.00002 -0.00001 2.05914 R8 2.06044 0.00002 -0.00003 0.00003 0.00001 2.06045 R9 2.06044 0.00002 -0.00003 0.00003 0.00000 2.06045 R10 2.05909 0.00004 -0.00002 0.00009 0.00006 2.05915 R11 2.06061 0.00003 -0.00003 0.00005 0.00002 2.06063 R12 2.05909 0.00002 -0.00003 0.00002 -0.00001 2.05908 R13 2.05921 0.00004 -0.00002 0.00008 0.00005 2.05926 R14 2.06669 -0.00005 0.00001 -0.00016 -0.00014 2.06654 R15 2.06664 -0.00005 0.00001 -0.00016 -0.00015 2.06650 R16 2.75887 0.00001 0.00002 0.00001 0.00002 2.75890 R17 2.19135 -0.00001 0.00000 0.00000 0.00000 2.19135 A1 1.91088 0.00000 0.00001 0.00004 0.00005 1.91092 A2 1.91351 0.00002 0.00000 0.00021 0.00022 1.91373 A3 1.92161 -0.00001 -0.00001 -0.00010 -0.00011 1.92150 A4 1.91119 0.00000 0.00001 0.00003 0.00004 1.91123 A5 1.88434 0.00000 -0.00001 -0.00010 -0.00011 1.88423 A6 1.92206 0.00000 -0.00001 -0.00008 -0.00009 1.92197 A7 1.89927 0.00002 0.00000 0.00020 0.00019 1.89946 A8 1.88987 0.00000 0.00000 -0.00004 -0.00004 1.88983 A9 1.90274 0.00002 0.00001 0.00012 0.00013 1.90287 A10 1.92189 -0.00001 -0.00001 -0.00010 -0.00010 1.92179 A11 1.92483 -0.00001 0.00000 -0.00004 -0.00003 1.92479 A12 1.92460 -0.00001 0.00000 -0.00013 -0.00014 1.92446 A13 1.90289 0.00000 0.00001 0.00002 0.00002 1.90291 A14 1.90317 0.00000 0.00001 0.00001 0.00002 1.90319 A15 1.89234 0.00005 -0.00002 0.00033 0.00031 1.89265 A16 1.92612 0.00000 0.00001 -0.00010 -0.00009 1.92604 A17 1.91948 -0.00002 0.00000 -0.00013 -0.00013 1.91935 A18 1.91935 -0.00002 0.00000 -0.00013 -0.00013 1.91922 A19 1.89985 0.00002 0.00000 0.00018 0.00018 1.90003 A20 1.90250 0.00002 0.00000 0.00015 0.00015 1.90265 A21 1.88996 0.00000 0.00000 -0.00004 -0.00004 1.88992 A22 1.92500 -0.00001 0.00000 -0.00004 -0.00004 1.92496 A23 1.92147 -0.00001 -0.00001 -0.00010 -0.00010 1.92137 A24 1.92443 -0.00001 0.00000 -0.00014 -0.00014 1.92429 A25 1.88119 -0.00003 -0.00001 -0.00015 -0.00016 1.88103 A26 1.88137 -0.00003 -0.00001 -0.00013 -0.00014 1.88123 A27 1.94994 0.00005 -0.00006 0.00002 -0.00004 1.94990 A28 1.89728 0.00004 0.00000 0.00038 0.00038 1.89766 A29 1.92598 -0.00001 0.00004 -0.00005 -0.00001 1.92597 A30 1.92641 -0.00001 0.00004 -0.00006 -0.00002 1.92639 A31 3.12398 -0.00001 -0.00003 -0.00016 -0.00019 3.12379 A32 3.13165 0.00000 -0.00002 0.00000 -0.00002 3.13162 D1 -1.03459 0.00001 0.00003 0.00044 0.00048 -1.03411 D2 1.05434 0.00001 0.00003 0.00041 0.00044 1.05478 D3 -3.13465 0.00000 0.00003 0.00030 0.00033 -3.13432 D4 -3.13159 0.00000 0.00001 0.00025 0.00026 -3.13132 D5 -1.04265 0.00000 0.00001 0.00022 0.00023 -1.04243 D6 1.05154 0.00000 0.00001 0.00010 0.00011 1.05165 D7 1.03443 0.00000 0.00002 0.00028 0.00030 1.03473 D8 3.12336 0.00000 0.00002 0.00025 0.00027 3.12363 D9 -1.06563 -0.00001 0.00002 0.00014 0.00015 -1.06547 D10 1.03977 0.00000 -0.00002 -0.00013 -0.00015 1.03962 D11 -3.13935 -0.00001 0.00000 -0.00023 -0.00023 -3.13958 D12 -1.04979 -0.00001 -0.00001 -0.00018 -0.00019 -1.04998 D13 3.13819 0.00001 -0.00001 0.00018 0.00017 3.13836 D14 -1.04093 0.00000 0.00002 0.00008 0.00009 -1.04084 D15 1.04863 0.00001 0.00001 0.00013 0.00013 1.04876 D16 -1.05225 0.00000 -0.00001 0.00003 0.00002 -1.05223 D17 1.05182 0.00000 0.00001 -0.00007 -0.00006 1.05176 D18 3.14138 0.00000 0.00000 -0.00002 -0.00002 3.14136 D19 3.12999 0.00000 -0.00001 -0.00008 -0.00009 3.12990 D20 -1.05273 0.00001 0.00000 0.00007 0.00006 -1.05267 D21 1.04118 0.00000 0.00000 -0.00004 -0.00004 1.04114 D22 1.03318 -0.00001 -0.00003 -0.00027 -0.00030 1.03288 D23 3.13365 0.00000 -0.00002 -0.00013 -0.00016 3.13350 D24 -1.05562 0.00000 -0.00002 -0.00024 -0.00026 -1.05588 D25 -1.03630 0.00000 -0.00002 -0.00012 -0.00014 -1.03644 D26 1.06417 0.00001 -0.00001 0.00002 0.00001 1.06418 D27 -3.12511 0.00000 -0.00001 -0.00008 -0.00009 -3.12520 D28 -1.06232 0.00001 0.00000 0.00018 0.00018 -1.06214 D29 -3.10738 0.00000 0.00001 -0.00012 -0.00011 -3.10749 D30 1.05642 0.00001 0.00000 0.00003 0.00003 1.05645 D31 1.02293 0.00001 0.00000 0.00011 0.00011 1.02303 D32 -1.02213 -0.00001 0.00001 -0.00019 -0.00018 -1.02232 D33 -3.14152 0.00000 0.00000 -0.00004 -0.00004 -3.14156 D34 3.10881 0.00000 0.00000 0.00004 0.00004 3.10885 D35 1.06375 -0.00001 0.00001 -0.00026 -0.00025 1.06350 D36 -1.05564 -0.00001 0.00000 -0.00012 -0.00011 -1.05575 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000615 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-2.763311D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.5121 -DE/DX = -0.0002 ! ! R3 R(1,10) 1.5144 -DE/DX = -0.0002 ! ! R4 R(1,14) 1.5258 -DE/DX = 0.0002 ! ! R5 R(2,3) 1.0905 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0903 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0903 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0896 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0904 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0896 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0897 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0936 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0936 -DE/DX = 0.0 ! ! R16 R(14,17) 1.4599 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4851 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.6361 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.1 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.5032 -DE/DX = 0.0 ! ! A5 A(6,1,14) 107.9645 -DE/DX = 0.0 ! ! A6 A(10,1,14) 110.1259 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8201 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.2815 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.0192 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.1164 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.2846 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.2713 -DE/DX = 0.0 ! ! A13 A(1,6,7) 109.0275 -DE/DX = 0.0 ! ! A14 A(1,6,8) 109.0434 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.4232 -DE/DX = 0.0001 ! ! A16 A(7,6,8) 110.3588 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.9781 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.9705 -DE/DX = 0.0 ! ! A19 A(1,10,11) 108.8532 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.0052 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.2866 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.2946 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.092 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.2619 -DE/DX = 0.0 ! ! A25 A(1,14,15) 107.784 -DE/DX = 0.0 ! ! A26 A(1,14,16) 107.7945 -DE/DX = 0.0 ! ! A27 A(1,14,17) 111.7231 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.7062 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.3507 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.3752 -DE/DX = 0.0 ! ! A31 L(14,17,18,5,-1) 178.9909 -DE/DX = 0.0 ! ! A32 L(14,17,18,5,-2) 179.4302 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -59.2777 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 60.4093 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -179.6021 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -179.4268 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -59.7397 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 60.2489 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 59.2684 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 178.9554 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -61.056 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 59.5747 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -179.8714 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.1483 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 179.8049 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -59.6412 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 60.0819 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -60.2893 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 60.2646 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 179.9877 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 179.3351 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -60.3169 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 59.6553 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 59.1971 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 179.5451 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -60.4827 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -59.3757 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.9723 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.0555 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) -60.8663 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) -178.0395 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) 60.5284 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) 58.6093 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) -58.5639 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) -179.996 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) 178.1219 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) 60.9487 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) -60.4835 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.409652 -1.497579 0.009744 2 6 0 0.079674 -0.786693 1.254078 3 1 0 -0.288533 0.239633 1.240641 4 1 0 -0.310557 -1.313479 2.124459 5 1 0 1.169240 -0.797043 1.263676 6 6 0 -1.921337 -1.480795 -0.019181 7 1 0 -2.265387 -0.446162 -0.020398 8 1 0 -2.265741 -1.996126 -0.916208 9 1 0 -2.288474 -1.994161 0.869045 10 6 0 0.080013 -2.930566 0.016545 11 1 0 -0.289021 -3.433287 -0.877947 12 1 0 1.169561 -2.933187 0.029229 13 1 0 -0.308951 -3.420571 0.908745 14 6 0 0.092923 -0.776961 -1.237691 15 1 0 -0.309168 0.239943 -1.220803 16 1 0 -0.309807 -1.298922 -2.110256 17 6 0 1.551476 -0.745353 -1.292717 18 7 0 2.710775 -0.731948 -1.316216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.514320 0.000000 3 H 2.132530 1.090460 0.000000 4 H 2.125025 1.089654 1.787114 0.000000 5 H 2.134478 1.089657 1.788947 1.788141 0.000000 6 C 1.512055 2.471237 2.685716 2.686596 3.415392 7 H 2.133105 2.690644 2.443049 3.028863 3.683562 8 H 2.133308 3.416701 3.682387 3.678914 4.241319 9 H 2.124845 2.685956 3.021206 2.439580 3.680301 10 C 1.514355 2.475416 3.418246 2.685297 2.700680 11 H 2.132959 3.418469 4.240137 3.675391 3.696330 12 H 2.134306 2.701026 3.695990 3.033841 2.467178 13 H 2.125145 2.684698 3.675278 2.432654 3.032148 14 C 1.525767 2.491823 2.705753 3.428512 2.723178 15 H 2.131508 2.707437 2.461531 3.688346 3.071428 16 H 2.131627 3.425320 3.687291 4.234739 3.717913 17 C 2.471492 2.941781 3.282336 3.932814 2.585329 18 N 3.475835 3.678600 4.059228 4.615719 3.006062 6 7 8 9 10 6 C 0.000000 7 H 1.090338 0.000000 8 H 1.090339 1.790213 0.000000 9 H 1.089624 1.785481 1.785399 0.000000 10 C 2.471541 3.416801 2.691797 2.685767 0.000000 11 H 2.685920 3.682979 2.444242 3.020080 1.090427 12 H 3.415470 4.241063 3.684187 3.680362 1.089625 13 H 2.687670 3.679410 3.031258 2.440233 1.089687 14 C 2.457110 2.674482 2.674511 3.404550 2.492246 15 H 2.646493 2.395518 2.986798 3.643671 3.425583 16 H 2.646262 2.986469 2.395313 3.643448 2.708783 17 C 3.771365 4.034446 4.034518 4.580170 2.941858 18 N 4.868216 5.150049 5.150133 5.600093 3.678462 11 12 13 14 15 11 H 0.000000 12 H 1.789002 0.000000 13 H 1.786848 1.788040 0.000000 14 C 2.707649 2.722782 3.428901 0.000000 15 H 3.689251 3.717253 4.234895 1.093644 0.000000 16 H 2.464656 3.071928 3.689954 1.093620 1.777422 17 C 3.283969 2.584573 3.932482 1.459933 2.106650 18 N 4.060552 3.005165 4.614964 2.619416 3.173914 16 17 18 16 H 0.000000 17 C 2.106936 0.000000 18 N 3.174252 1.159615 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4753748 1.7564732 1.7397827 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66831 -14.51512 -10.47136 -10.42990 -10.42459 Alpha occ. eigenvalues -- -10.42458 -10.40305 -1.21459 -1.07872 -0.97237 Alpha occ. eigenvalues -- -0.94000 -0.93733 -0.83535 -0.74399 -0.72363 Alpha occ. eigenvalues -- -0.71779 -0.66907 -0.65218 -0.61723 -0.60853 Alpha occ. eigenvalues -- -0.60045 -0.59339 -0.59178 -0.59113 -0.52552 Alpha occ. eigenvalues -- -0.50890 -0.50044 Alpha virt. eigenvalues -- -0.18174 -0.14117 -0.12379 -0.08309 -0.07819 Alpha virt. eigenvalues -- -0.07116 -0.06120 -0.04149 -0.03692 -0.03563 Alpha virt. eigenvalues -- -0.02097 -0.02030 -0.01668 0.00406 0.01308 Alpha virt. eigenvalues -- 0.02379 0.03357 0.03899 0.17194 0.27890 Alpha virt. eigenvalues -- 0.27952 0.28838 0.29388 0.34985 0.36056 Alpha virt. eigenvalues -- 0.39368 0.41893 0.44263 0.47134 0.49043 Alpha virt. eigenvalues -- 0.52001 0.52638 0.54751 0.57856 0.58815 Alpha virt. eigenvalues -- 0.60940 0.61915 0.63645 0.64201 0.66900 Alpha virt. eigenvalues -- 0.68192 0.68249 0.69543 0.71479 0.72660 Alpha virt. eigenvalues -- 0.73283 0.74518 0.77623 0.77832 0.80146 Alpha virt. eigenvalues -- 0.81858 0.82388 0.99765 1.02748 1.09802 Alpha virt. eigenvalues -- 1.24641 1.25286 1.26104 1.26315 1.29054 Alpha virt. eigenvalues -- 1.30692 1.34492 1.37106 1.45171 1.52357 Alpha virt. eigenvalues -- 1.55051 1.60020 1.60907 1.61356 1.63376 Alpha virt. eigenvalues -- 1.65741 1.66689 1.68688 1.68958 1.76401 Alpha virt. eigenvalues -- 1.77196 1.81540 1.82000 1.82648 1.83822 Alpha virt. eigenvalues -- 1.86004 1.86804 1.89064 1.89086 1.90501 Alpha virt. eigenvalues -- 1.90869 1.92011 1.94650 1.97170 2.07534 Alpha virt. eigenvalues -- 2.10283 2.11248 2.16843 2.20411 2.21365 Alpha virt. eigenvalues -- 2.31456 2.38777 2.40806 2.43296 2.43644 Alpha virt. eigenvalues -- 2.45495 2.46529 2.47887 2.49423 2.53353 Alpha virt. eigenvalues -- 2.61615 2.65555 2.67038 2.67442 2.71133 Alpha virt. eigenvalues -- 2.71226 2.73164 2.76829 2.80014 2.94406 Alpha virt. eigenvalues -- 2.99817 3.03154 3.03365 3.15002 3.19421 Alpha virt. eigenvalues -- 3.20222 3.21972 3.22349 3.23274 3.29878 Alpha virt. eigenvalues -- 3.31075 3.90471 3.97310 4.09725 4.30672 Alpha virt. eigenvalues -- 4.32276 4.33550 4.54455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853628 0.229751 -0.029760 -0.028136 -0.027978 0.234839 2 C 0.229751 4.953144 0.388576 0.389963 0.387882 -0.043463 3 H -0.029760 0.388576 0.497815 -0.022769 -0.021648 -0.002732 4 H -0.028136 0.389963 -0.022769 0.490740 -0.020512 -0.002937 5 H -0.027978 0.387882 -0.021648 -0.020512 0.469139 0.003511 6 C 0.234839 -0.043463 -0.002732 -0.002937 0.003511 4.926092 7 H -0.028756 -0.002928 0.003112 -0.000406 0.000025 0.389364 8 H -0.028738 0.003734 0.000011 0.000032 -0.000173 0.389366 9 H -0.028059 -0.003011 -0.000378 0.002967 -0.000007 0.391941 10 C 0.229790 -0.044184 0.003660 -0.003280 -0.002678 -0.043420 11 H -0.029727 0.003657 -0.000188 0.000030 0.000029 -0.002719 12 H -0.027992 -0.002681 0.000029 -0.000362 0.002659 0.003510 13 H -0.028125 -0.003280 0.000031 0.003268 -0.000364 -0.002940 14 C 0.221267 -0.042357 -0.001295 0.003875 -0.006119 -0.045882 15 H -0.031042 -0.002934 0.003129 -0.000046 -0.000257 -0.002257 16 H -0.031038 0.003581 0.000016 -0.000144 0.000102 -0.002257 17 C -0.037593 -0.005737 -0.001209 0.000177 0.009681 0.004187 18 N -0.001096 -0.001583 -0.000019 0.000025 0.002225 -0.000043 7 8 9 10 11 12 1 N -0.028756 -0.028738 -0.028059 0.229790 -0.029727 -0.027992 2 C -0.002928 0.003734 -0.003011 -0.044184 0.003657 -0.002681 3 H 0.003112 0.000011 -0.000378 0.003660 -0.000188 0.000029 4 H -0.000406 0.000032 0.002967 -0.003280 0.000030 -0.000362 5 H 0.000025 -0.000173 -0.000007 -0.002678 0.000029 0.002659 6 C 0.389364 0.389366 0.391941 -0.043420 -0.002719 0.003510 7 H 0.495970 -0.023081 -0.022232 0.003734 0.000012 -0.000174 8 H -0.023081 0.495915 -0.022236 -0.002926 0.003104 0.000025 9 H -0.022232 -0.022236 0.488279 -0.003003 -0.000380 -0.000007 10 C 0.003734 -0.002926 -0.003003 4.953212 0.388576 0.387871 11 H 0.000012 0.003104 -0.000380 0.388576 0.497686 -0.021633 12 H -0.000174 0.000025 -0.000007 0.387871 -0.021633 0.469119 13 H 0.000032 -0.000403 0.002964 0.389946 -0.022788 -0.020511 14 C -0.003093 -0.003093 0.003616 -0.042305 -0.001295 -0.006121 15 H 0.003459 -0.000471 -0.000017 0.003578 0.000015 0.000103 16 H -0.000472 0.003461 -0.000017 -0.002915 0.003112 -0.000257 17 C 0.000126 0.000126 -0.000216 -0.005737 -0.001200 0.009698 18 N 0.000001 0.000001 0.000000 -0.001587 -0.000019 0.002232 13 14 15 16 17 18 1 N -0.028125 0.221267 -0.031042 -0.031038 -0.037593 -0.001096 2 C -0.003280 -0.042357 -0.002934 0.003581 -0.005737 -0.001583 3 H 0.000031 -0.001295 0.003129 0.000016 -0.001209 -0.000019 4 H 0.003268 0.003875 -0.000046 -0.000144 0.000177 0.000025 5 H -0.000364 -0.006119 -0.000257 0.000102 0.009681 0.002225 6 C -0.002940 -0.045882 -0.002257 -0.002257 0.004187 -0.000043 7 H 0.000032 -0.003093 0.003459 -0.000472 0.000126 0.000001 8 H -0.000403 -0.003093 -0.000471 0.003461 0.000126 0.000001 9 H 0.002964 0.003616 -0.000017 -0.000017 -0.000216 0.000000 10 C 0.389946 -0.042305 0.003578 -0.002915 -0.005737 -0.001587 11 H -0.022788 -0.001295 0.000015 0.003112 -0.001200 -0.000019 12 H -0.020511 -0.006121 0.000103 -0.000257 0.009698 0.002232 13 H 0.490721 0.003872 -0.000144 -0.000047 0.000177 0.000025 14 C 0.003872 5.056369 0.386259 0.386245 0.258785 -0.080163 15 H -0.000144 0.386259 0.471758 -0.020952 -0.029280 -0.000374 16 H -0.000047 0.386245 -0.020952 0.471704 -0.029239 -0.000375 17 C 0.000177 0.258785 -0.029280 -0.029239 4.680781 0.792347 18 N 0.000025 -0.080163 -0.000374 -0.000375 0.792347 6.682927 Mulliken charges: 1 1 N -0.411235 2 C -0.208131 3 H 0.183620 4 H 0.187516 5 H 0.204483 6 C -0.194160 7 H 0.185307 8 H 0.185346 9 H 0.189795 10 C -0.208332 11 H 0.183730 12 H 0.204491 13 H 0.187566 14 C -0.088564 15 H 0.219475 16 H 0.219492 17 C 0.354127 18 N -0.394525 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411235 2 C 0.367489 6 C 0.366288 10 C 0.367455 14 C 0.350402 17 C 0.354127 18 N -0.394525 Electronic spatial extent (au): = 1163.5348 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6649 Y= -7.3077 Z= 0.2469 Tot= 8.6733 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4670 YY= -23.4647 ZZ= -34.5167 XY= 5.0149 XZ= 3.3701 YZ= -0.4273 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.9842 YY= 10.0181 ZZ= -1.0339 XY= 5.0149 XZ= 3.3701 YZ= -0.4273 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -61.5725 YYY= 115.9387 ZZZ= 36.2664 XYY= -16.2704 XXY= 49.9044 XXZ= 23.2859 XZZ= -14.5024 YZZ= 45.4844 YYZ= 12.8132 XYZ= -2.5960 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -589.4367 YYYY= -514.9461 ZZZZ= -274.2484 XXXY= 23.2324 XXXZ= 118.8849 YYYX= 0.3416 YYYZ= -27.7524 ZZZX= 89.9201 ZZZY= -25.7148 XXYY= -183.1651 XXZZ= -148.4331 YYZZ= -139.8801 XXYZ= -17.6995 YYXZ= 30.2161 ZZXY= 6.9155 N-N= 3.158952900272D+02 E-N=-1.330049845253D+03 KE= 3.033935972852D+02 1\1\GINC-CX1-29-10-4\FOpt\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\27 -Jan-2014\0\\# opt freq b3lyp/6-31g(d,p) nosymm geom=connectivity\\[N( CH3)3(CH2CN)]+ optimisation frequency\\1,1\N,-0.4096520842,-1.49757907 19,0.0097442883\C,0.0796744049,-0.7866925759,1.2540780538\H,-0.2885327 495,0.2396334984,1.2406407466\H,-0.310556628,-1.3134785683,2.124458774 \H,1.1692399182,-0.7970434434,1.2636761064\C,-1.9213368365,-1.48079474 87,-0.0191808484\H,-2.265387243,-0.4461622999,-0.0203980758\H,-2.26574 13666,-1.9961261691,-0.9162078681\H,-2.2884744869,-1.9941606938,0.8690 45076\C,0.0800127303,-2.930566432,0.016544929\H,-0.2890205605,-3.43328 72722,-0.877947465\H,1.1695605708,-2.9331865272,0.0292288498\H,-0.3089 508817,-3.4205713986,0.9087446074\C,0.0929228419,-0.7769613629,-1.2376 90684\H,-0.3091679917,0.2399428498,-1.2208034124\H,-0.3098069356,-1.29 89219826,-2.1102556093\C,1.551475674,-0.7453528783,-1.2927173386\N,2.7 107749541,-0.7319479634,-1.3162158297\\Version=ES64L-G09RevD.01\HF=-30 6.3937695\RMSD=7.043e-09\RMSF=8.976e-05\Dipole=-2.148254,-0.3640705,0. 6306897\Quadrupole=-6.6795206,7.4481821,-0.7686615,3.7284243,2.5056167 ,-0.3177149\PG=C01 [X(C5H11N2)]\\@ THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 6 minutes 26.5 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 17:25:50 2014. 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=2,15=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=-5,116=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ---------------------------------------- [N(CH3)3(CH2CN)]+ optimisation frequency ---------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-0.4096520842,-1.4975790719,0.0097442883 C,0,0.0796744049,-0.7866925759,1.2540780538 H,0,-0.2885327495,0.2396334984,1.2406407466 H,0,-0.310556628,-1.3134785683,2.124458774 H,0,1.1692399182,-0.7970434434,1.2636761064 C,0,-1.9213368365,-1.4807947487,-0.0191808484 H,0,-2.265387243,-0.4461622999,-0.0203980758 H,0,-2.2657413666,-1.9961261691,-0.9162078681 H,0,-2.2884744869,-1.9941606938,0.869045076 C,0,0.0800127303,-2.930566432,0.016544929 H,0,-0.2890205605,-3.4332872722,-0.877947465 H,0,1.1695605708,-2.9331865272,0.0292288498 H,0,-0.3089508817,-3.4205713986,0.9087446074 C,0,0.0929228419,-0.7769613629,-1.237690684 H,0,-0.3091679917,0.2399428498,-1.2208034124 H,0,-0.3098069356,-1.2989219826,-2.1102556093 C,0,1.551475674,-0.7453528783,-1.2927173386 N,0,2.7107749541,-0.7319479634,-1.3162158297 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5121 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5144 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.5258 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0905 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0903 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0903 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0896 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.0896 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.0897 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0936 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0936 calculate D2E/DX2 analytically ! ! R16 R(14,17) 1.4599 calculate D2E/DX2 analytically ! ! R17 R(17,18) 1.1596 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.4851 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 109.6361 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 110.1 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 109.5032 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 107.9645 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 110.1259 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.8201 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 108.2815 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 109.0192 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 110.1164 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 110.2846 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 110.2713 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 109.0275 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 109.0434 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 108.4232 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 110.3588 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 109.9781 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 109.9705 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 108.8532 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 109.0052 calculate D2E/DX2 analytically ! ! A21 A(1,10,13) 108.2866 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.2946 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 110.092 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 110.2619 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 107.784 calculate D2E/DX2 analytically ! ! A26 A(1,14,16) 107.7945 calculate D2E/DX2 analytically ! ! A27 A(1,14,17) 111.7231 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 108.7062 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 110.3507 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 110.3752 calculate D2E/DX2 analytically ! ! A31 L(14,17,18,5,-1) 178.9909 calculate D2E/DX2 analytically ! ! A32 L(14,17,18,5,-2) 179.4302 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -59.2777 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) 60.4093 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) -179.6021 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -179.4268 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) -59.7397 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) 60.2489 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) 59.2684 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,4) 178.9554 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,5) -61.056 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 59.5747 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -179.8714 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) -60.1483 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) 179.8049 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) -59.6412 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) 60.0819 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,7) -60.2893 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,8) 60.2646 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,9) 179.9877 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) 179.3351 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,12) -60.3169 calculate D2E/DX2 analytically ! ! D21 D(2,1,10,13) 59.6553 calculate D2E/DX2 analytically ! ! D22 D(6,1,10,11) 59.1971 calculate D2E/DX2 analytically ! ! D23 D(6,1,10,12) 179.5451 calculate D2E/DX2 analytically ! ! D24 D(6,1,10,13) -60.4827 calculate D2E/DX2 analytically ! ! D25 D(14,1,10,11) -59.3757 calculate D2E/DX2 analytically ! ! D26 D(14,1,10,12) 60.9723 calculate D2E/DX2 analytically ! ! D27 D(14,1,10,13) -179.0555 calculate D2E/DX2 analytically ! ! D28 D(2,1,14,15) -60.8663 calculate D2E/DX2 analytically ! ! D29 D(2,1,14,16) -178.0395 calculate D2E/DX2 analytically ! ! D30 D(2,1,14,17) 60.5284 calculate D2E/DX2 analytically ! ! D31 D(6,1,14,15) 58.6093 calculate D2E/DX2 analytically ! ! D32 D(6,1,14,16) -58.5639 calculate D2E/DX2 analytically ! ! D33 D(6,1,14,17) -179.996 calculate D2E/DX2 analytically ! ! D34 D(10,1,14,15) 178.1219 calculate D2E/DX2 analytically ! ! D35 D(10,1,14,16) 60.9487 calculate D2E/DX2 analytically ! ! D36 D(10,1,14,17) -60.4835 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 -0.409652 -1.497579 0.009744 2 6 0 0.079674 -0.786693 1.254078 3 1 0 -0.288533 0.239633 1.240641 4 1 0 -0.310557 -1.313479 2.124459 5 1 0 1.169240 -0.797043 1.263676 6 6 0 -1.921337 -1.480795 -0.019181 7 1 0 -2.265387 -0.446162 -0.020398 8 1 0 -2.265741 -1.996126 -0.916208 9 1 0 -2.288474 -1.994161 0.869045 10 6 0 0.080013 -2.930566 0.016545 11 1 0 -0.289021 -3.433287 -0.877947 12 1 0 1.169561 -2.933187 0.029229 13 1 0 -0.308951 -3.420571 0.908745 14 6 0 0.092923 -0.776961 -1.237691 15 1 0 -0.309168 0.239943 -1.220803 16 1 0 -0.309807 -1.298922 -2.110256 17 6 0 1.551476 -0.745353 -1.292717 18 7 0 2.710775 -0.731948 -1.316216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.514320 0.000000 3 H 2.132530 1.090460 0.000000 4 H 2.125025 1.089654 1.787114 0.000000 5 H 2.134478 1.089657 1.788947 1.788141 0.000000 6 C 1.512055 2.471237 2.685716 2.686596 3.415392 7 H 2.133105 2.690644 2.443049 3.028863 3.683562 8 H 2.133308 3.416701 3.682387 3.678914 4.241319 9 H 2.124845 2.685956 3.021206 2.439580 3.680301 10 C 1.514355 2.475416 3.418246 2.685297 2.700680 11 H 2.132959 3.418469 4.240137 3.675391 3.696330 12 H 2.134306 2.701026 3.695990 3.033841 2.467178 13 H 2.125145 2.684698 3.675278 2.432654 3.032148 14 C 1.525767 2.491823 2.705753 3.428512 2.723178 15 H 2.131508 2.707437 2.461531 3.688346 3.071428 16 H 2.131627 3.425320 3.687291 4.234739 3.717913 17 C 2.471492 2.941781 3.282336 3.932814 2.585329 18 N 3.475835 3.678600 4.059228 4.615719 3.006062 6 7 8 9 10 6 C 0.000000 7 H 1.090338 0.000000 8 H 1.090339 1.790213 0.000000 9 H 1.089624 1.785481 1.785399 0.000000 10 C 2.471541 3.416801 2.691797 2.685767 0.000000 11 H 2.685920 3.682979 2.444242 3.020080 1.090427 12 H 3.415470 4.241063 3.684187 3.680362 1.089625 13 H 2.687670 3.679410 3.031258 2.440233 1.089687 14 C 2.457110 2.674482 2.674511 3.404550 2.492246 15 H 2.646493 2.395518 2.986798 3.643671 3.425583 16 H 2.646262 2.986469 2.395313 3.643448 2.708783 17 C 3.771365 4.034446 4.034518 4.580170 2.941858 18 N 4.868216 5.150049 5.150133 5.600093 3.678462 11 12 13 14 15 11 H 0.000000 12 H 1.789002 0.000000 13 H 1.786848 1.788040 0.000000 14 C 2.707649 2.722782 3.428901 0.000000 15 H 3.689251 3.717253 4.234895 1.093644 0.000000 16 H 2.464656 3.071928 3.689954 1.093620 1.777422 17 C 3.283969 2.584573 3.932482 1.459933 2.106650 18 N 4.060552 3.005165 4.614964 2.619416 3.173914 16 17 18 16 H 0.000000 17 C 2.106936 0.000000 18 N 3.174252 1.159615 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4753748 1.7564732 1.7397827 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8952900272 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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=85137826. 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) = -306.393769496 A.U. after 1 cycles NFock= 1 Conv=0.24D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 160 NBasis= 160 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 160 NOA= 27 NOB= 27 NVA= 133 NVB= 133 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 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=85045772. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.30D-15 1.75D-09 XBig12= 5.66D+01 3.90D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.30D-15 1.75D-09 XBig12= 2.96D+01 1.95D+00. 54 vectors produced by pass 2 Test12= 6.30D-15 1.75D-09 XBig12= 4.03D-01 8.80D-02. 54 vectors produced by pass 3 Test12= 6.30D-15 1.75D-09 XBig12= 6.26D-04 3.16D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 7.33D-07 1.61D-04. 21 vectors produced by pass 5 Test12= 6.30D-15 1.75D-09 XBig12= 7.37D-10 5.82D-06. 3 vectors produced by pass 6 Test12= 6.30D-15 1.75D-09 XBig12= 6.03D-13 1.85D-07. 1 vectors produced by pass 7 Test12= 6.30D-15 1.75D-09 XBig12= 3.63D-16 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 295 with 57 vectors. Isotropic polarizability for W= 0.000000 59.10 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 -- -14.66831 -14.51512 -10.47136 -10.42990 -10.42459 Alpha occ. eigenvalues -- -10.42458 -10.40305 -1.21459 -1.07872 -0.97237 Alpha occ. eigenvalues -- -0.94000 -0.93733 -0.83535 -0.74399 -0.72363 Alpha occ. eigenvalues -- -0.71779 -0.66907 -0.65218 -0.61723 -0.60853 Alpha occ. eigenvalues -- -0.60045 -0.59339 -0.59178 -0.59113 -0.52552 Alpha occ. eigenvalues -- -0.50890 -0.50044 Alpha virt. eigenvalues -- -0.18174 -0.14117 -0.12379 -0.08309 -0.07819 Alpha virt. eigenvalues -- -0.07116 -0.06120 -0.04149 -0.03692 -0.03563 Alpha virt. eigenvalues -- -0.02097 -0.02030 -0.01668 0.00406 0.01308 Alpha virt. eigenvalues -- 0.02379 0.03357 0.03899 0.17194 0.27890 Alpha virt. eigenvalues -- 0.27952 0.28838 0.29388 0.34985 0.36056 Alpha virt. eigenvalues -- 0.39368 0.41893 0.44263 0.47134 0.49043 Alpha virt. eigenvalues -- 0.52001 0.52638 0.54751 0.57856 0.58815 Alpha virt. eigenvalues -- 0.60940 0.61915 0.63645 0.64201 0.66900 Alpha virt. eigenvalues -- 0.68192 0.68249 0.69543 0.71479 0.72660 Alpha virt. eigenvalues -- 0.73283 0.74518 0.77623 0.77832 0.80146 Alpha virt. eigenvalues -- 0.81858 0.82388 0.99765 1.02748 1.09802 Alpha virt. eigenvalues -- 1.24641 1.25286 1.26104 1.26315 1.29054 Alpha virt. eigenvalues -- 1.30692 1.34492 1.37106 1.45171 1.52357 Alpha virt. eigenvalues -- 1.55051 1.60020 1.60907 1.61356 1.63376 Alpha virt. eigenvalues -- 1.65741 1.66689 1.68688 1.68958 1.76401 Alpha virt. eigenvalues -- 1.77196 1.81540 1.82000 1.82648 1.83822 Alpha virt. eigenvalues -- 1.86004 1.86804 1.89064 1.89086 1.90501 Alpha virt. eigenvalues -- 1.90869 1.92011 1.94650 1.97170 2.07534 Alpha virt. eigenvalues -- 2.10283 2.11248 2.16843 2.20411 2.21365 Alpha virt. eigenvalues -- 2.31456 2.38777 2.40806 2.43296 2.43644 Alpha virt. eigenvalues -- 2.45495 2.46529 2.47887 2.49423 2.53353 Alpha virt. eigenvalues -- 2.61615 2.65555 2.67038 2.67442 2.71133 Alpha virt. eigenvalues -- 2.71226 2.73164 2.76829 2.80014 2.94406 Alpha virt. eigenvalues -- 2.99817 3.03154 3.03365 3.15002 3.19421 Alpha virt. eigenvalues -- 3.20222 3.21972 3.22349 3.23274 3.29878 Alpha virt. eigenvalues -- 3.31075 3.90471 3.97310 4.09725 4.30672 Alpha virt. eigenvalues -- 4.32276 4.33550 4.54455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853628 0.229751 -0.029760 -0.028136 -0.027978 0.234839 2 C 0.229751 4.953144 0.388576 0.389963 0.387882 -0.043463 3 H -0.029760 0.388576 0.497815 -0.022769 -0.021648 -0.002732 4 H -0.028136 0.389963 -0.022769 0.490740 -0.020512 -0.002937 5 H -0.027978 0.387882 -0.021648 -0.020512 0.469139 0.003511 6 C 0.234839 -0.043463 -0.002732 -0.002937 0.003511 4.926091 7 H -0.028756 -0.002928 0.003112 -0.000406 0.000025 0.389364 8 H -0.028738 0.003734 0.000011 0.000032 -0.000173 0.389366 9 H -0.028059 -0.003011 -0.000378 0.002967 -0.000007 0.391941 10 C 0.229790 -0.044184 0.003660 -0.003280 -0.002678 -0.043420 11 H -0.029727 0.003657 -0.000188 0.000030 0.000029 -0.002719 12 H -0.027992 -0.002681 0.000029 -0.000362 0.002659 0.003510 13 H -0.028125 -0.003280 0.000031 0.003268 -0.000364 -0.002940 14 C 0.221267 -0.042357 -0.001295 0.003875 -0.006119 -0.045882 15 H -0.031042 -0.002934 0.003129 -0.000046 -0.000257 -0.002257 16 H -0.031038 0.003581 0.000016 -0.000144 0.000102 -0.002257 17 C -0.037593 -0.005737 -0.001209 0.000177 0.009681 0.004187 18 N -0.001096 -0.001583 -0.000019 0.000025 0.002225 -0.000043 7 8 9 10 11 12 1 N -0.028756 -0.028738 -0.028059 0.229790 -0.029727 -0.027992 2 C -0.002928 0.003734 -0.003011 -0.044184 0.003657 -0.002681 3 H 0.003112 0.000011 -0.000378 0.003660 -0.000188 0.000029 4 H -0.000406 0.000032 0.002967 -0.003280 0.000030 -0.000362 5 H 0.000025 -0.000173 -0.000007 -0.002678 0.000029 0.002659 6 C 0.389364 0.389366 0.391941 -0.043420 -0.002719 0.003510 7 H 0.495970 -0.023081 -0.022232 0.003734 0.000012 -0.000174 8 H -0.023081 0.495916 -0.022236 -0.002926 0.003104 0.000025 9 H -0.022232 -0.022236 0.488279 -0.003003 -0.000380 -0.000007 10 C 0.003734 -0.002926 -0.003003 4.953212 0.388576 0.387871 11 H 0.000012 0.003104 -0.000380 0.388576 0.497686 -0.021633 12 H -0.000174 0.000025 -0.000007 0.387871 -0.021633 0.469119 13 H 0.000032 -0.000403 0.002964 0.389946 -0.022788 -0.020511 14 C -0.003093 -0.003093 0.003616 -0.042305 -0.001295 -0.006121 15 H 0.003459 -0.000471 -0.000017 0.003578 0.000015 0.000103 16 H -0.000472 0.003461 -0.000017 -0.002915 0.003112 -0.000257 17 C 0.000126 0.000126 -0.000216 -0.005737 -0.001200 0.009698 18 N 0.000001 0.000001 0.000000 -0.001587 -0.000019 0.002232 13 14 15 16 17 18 1 N -0.028125 0.221267 -0.031042 -0.031038 -0.037593 -0.001096 2 C -0.003280 -0.042357 -0.002934 0.003581 -0.005737 -0.001583 3 H 0.000031 -0.001295 0.003129 0.000016 -0.001209 -0.000019 4 H 0.003268 0.003875 -0.000046 -0.000144 0.000177 0.000025 5 H -0.000364 -0.006119 -0.000257 0.000102 0.009681 0.002225 6 C -0.002940 -0.045882 -0.002257 -0.002257 0.004187 -0.000043 7 H 0.000032 -0.003093 0.003459 -0.000472 0.000126 0.000001 8 H -0.000403 -0.003093 -0.000471 0.003461 0.000126 0.000001 9 H 0.002964 0.003616 -0.000017 -0.000017 -0.000216 0.000000 10 C 0.389946 -0.042305 0.003578 -0.002915 -0.005737 -0.001587 11 H -0.022788 -0.001295 0.000015 0.003112 -0.001200 -0.000019 12 H -0.020511 -0.006121 0.000103 -0.000257 0.009698 0.002232 13 H 0.490721 0.003872 -0.000144 -0.000047 0.000177 0.000025 14 C 0.003872 5.056369 0.386259 0.386245 0.258785 -0.080163 15 H -0.000144 0.386259 0.471758 -0.020952 -0.029280 -0.000374 16 H -0.000047 0.386245 -0.020952 0.471704 -0.029239 -0.000375 17 C 0.000177 0.258785 -0.029280 -0.029239 4.680781 0.792347 18 N 0.000025 -0.080163 -0.000374 -0.000375 0.792347 6.682927 Mulliken charges: 1 1 N -0.411235 2 C -0.208131 3 H 0.183620 4 H 0.187516 5 H 0.204483 6 C -0.194160 7 H 0.185307 8 H 0.185346 9 H 0.189795 10 C -0.208332 11 H 0.183730 12 H 0.204491 13 H 0.187566 14 C -0.088564 15 H 0.219474 16 H 0.219492 17 C 0.354126 18 N -0.394525 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411235 2 C 0.367488 6 C 0.366288 10 C 0.367455 14 C 0.350403 17 C 0.354126 18 N -0.394525 APT charges: 1 1 N -0.362315 2 C 0.163603 3 H 0.053096 4 H 0.059301 5 H 0.072421 6 C 0.196603 7 H 0.054112 8 H 0.054110 9 H 0.057139 10 C 0.163490 11 H 0.053233 12 H 0.072443 13 H 0.059341 14 C 0.364449 15 H 0.057190 16 H 0.057225 17 C -0.058041 18 N -0.117399 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.362315 2 C 0.348421 6 C 0.361964 10 C 0.348506 14 C 0.478864 17 C -0.058041 18 N -0.117399 Electronic spatial extent (au): = 1163.5348 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6649 Y= -7.3077 Z= 0.2469 Tot= 8.6733 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4670 YY= -23.4647 ZZ= -34.5167 XY= 5.0149 XZ= 3.3701 YZ= -0.4273 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.9842 YY= 10.0181 ZZ= -1.0339 XY= 5.0149 XZ= 3.3701 YZ= -0.4273 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -61.5725 YYY= 115.9387 ZZZ= 36.2664 XYY= -16.2704 XXY= 49.9044 XXZ= 23.2859 XZZ= -14.5024 YZZ= 45.4844 YYZ= 12.8132 XYZ= -2.5960 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -589.4368 YYYY= -514.9462 ZZZZ= -274.2484 XXXY= 23.2324 XXXZ= 118.8849 YYYX= 0.3416 YYYZ= -27.7524 ZZZX= 89.9201 ZZZY= -25.7149 XXYY= -183.1651 XXZZ= -148.4331 YYZZ= -139.8801 XXYZ= -17.6995 YYXZ= 30.2161 ZZXY= 6.9155 N-N= 3.158952900272D+02 E-N=-1.330049838495D+03 KE= 3.033935950078D+02 Exact polarizability: 70.288 2.250 52.932 -3.895 -1.012 54.092 Approx polarizability: 107.924 1.410 72.900 -2.444 -0.903 73.929 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 --- -11.4168 0.0006 0.0006 0.0007 9.1848 14.3784 Low frequencies --- 91.6738 154.0737 209.5447 Diagonal vibrational polarizability: 2.6507713 18.4946821 13.8602801 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 -- 91.6311 154.0696 209.5239 Red. masses -- 3.0188 5.3214 1.0808 Frc consts -- 0.0149 0.0744 0.0280 IR Inten -- 6.1246 8.5362 0.4509 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.04 0.03 0.02 0.04 -0.07 0.00 0.00 0.00 2 6 -0.14 0.03 0.09 0.13 0.08 -0.13 0.02 -0.01 -0.01 3 1 -0.34 -0.04 0.18 0.02 0.05 -0.08 -0.26 -0.11 0.17 4 1 -0.03 -0.12 0.04 0.29 0.05 -0.08 0.32 -0.22 0.00 5 1 -0.13 0.24 0.08 0.13 0.19 -0.28 0.03 0.28 -0.20 6 6 0.00 -0.10 -0.06 0.02 -0.07 0.12 0.00 0.03 0.01 7 1 -0.10 -0.13 -0.14 -0.06 -0.10 0.15 0.02 0.03 -0.31 8 1 0.10 -0.19 -0.05 -0.06 -0.11 0.18 -0.03 -0.25 0.18 9 1 0.00 -0.09 -0.05 0.18 -0.08 0.18 0.00 0.32 0.18 10 6 0.13 0.09 -0.02 0.13 0.07 -0.14 -0.03 -0.01 0.00 11 1 0.33 0.13 -0.12 0.07 0.06 -0.11 0.21 0.08 -0.16 12 1 0.13 0.19 0.16 0.13 0.15 -0.25 -0.03 -0.04 0.30 13 1 0.03 -0.02 -0.12 0.25 0.03 -0.11 -0.29 -0.09 -0.16 14 6 0.00 0.16 0.10 -0.12 0.07 -0.11 0.00 -0.02 -0.01 15 1 0.12 0.20 0.26 -0.13 0.06 -0.09 0.03 -0.01 -0.01 16 1 -0.11 0.33 0.05 -0.14 0.06 -0.10 -0.02 -0.01 0.00 17 6 0.00 -0.02 -0.01 -0.11 0.02 -0.04 0.00 -0.02 -0.01 18 7 0.00 -0.22 -0.13 -0.10 -0.22 0.37 0.00 0.04 0.02 4 5 6 A A A Frequencies -- 278.4608 288.1732 327.3762 Red. masses -- 1.0402 1.0446 2.9849 Frc consts -- 0.0475 0.0511 0.1885 IR Inten -- 0.0512 0.0727 0.7167 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.01 2 6 0.02 -0.01 0.00 0.01 0.01 0.00 -0.07 0.14 -0.09 3 1 0.39 0.12 -0.21 -0.01 0.00 0.01 -0.07 0.14 -0.26 4 1 -0.34 0.25 -0.01 0.03 0.00 0.00 -0.11 0.28 -0.02 5 1 0.01 -0.40 0.21 0.01 0.03 -0.02 -0.07 0.15 -0.04 6 6 0.01 -0.01 0.00 0.00 0.02 0.01 -0.06 -0.11 0.19 7 1 0.01 -0.01 -0.23 0.01 0.02 0.43 -0.17 -0.15 0.29 8 1 0.01 -0.21 0.12 0.00 0.38 -0.20 -0.17 -0.13 0.25 9 1 0.01 0.19 0.12 0.00 -0.34 -0.20 0.16 -0.18 0.25 10 6 0.02 0.00 -0.01 0.01 0.01 0.02 -0.07 0.00 -0.16 11 1 0.25 0.08 -0.15 0.34 0.10 -0.18 -0.06 0.15 -0.25 12 1 0.01 0.01 0.27 0.01 0.02 0.40 -0.08 -0.04 -0.13 13 1 -0.20 -0.08 -0.15 -0.31 -0.10 -0.18 -0.12 -0.13 -0.25 14 6 -0.02 0.02 0.00 -0.01 -0.03 -0.02 0.07 -0.01 0.02 15 1 -0.01 0.02 0.03 -0.03 -0.03 -0.06 0.13 0.01 -0.01 16 1 -0.03 0.04 0.00 0.00 -0.07 0.00 0.13 0.01 -0.02 17 6 -0.02 0.01 -0.01 -0.01 -0.02 -0.02 0.11 -0.08 0.13 18 7 -0.02 0.00 0.01 -0.01 0.00 0.01 0.11 0.04 -0.06 7 8 9 A A A Frequencies -- 350.7928 377.7001 416.2072 Red. masses -- 2.8283 2.6921 3.5507 Frc consts -- 0.2051 0.2263 0.3624 IR Inten -- 0.0384 0.0453 0.3483 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.03 -0.01 0.00 0.01 0.01 0.07 0.02 -0.04 2 6 0.15 0.05 -0.12 0.04 0.03 -0.01 -0.14 -0.05 0.07 3 1 0.15 0.05 -0.15 0.09 0.05 -0.05 -0.19 -0.07 0.11 4 1 0.30 0.13 -0.01 0.03 0.09 0.02 -0.29 -0.15 -0.05 5 1 0.15 0.06 -0.31 0.04 -0.02 -0.04 -0.14 -0.01 0.29 6 6 0.00 -0.13 -0.08 0.00 -0.06 -0.04 0.07 -0.07 0.13 7 1 -0.11 -0.17 -0.05 -0.07 -0.09 0.02 -0.04 -0.11 0.21 8 1 0.12 -0.12 -0.13 0.08 -0.02 -0.09 -0.04 -0.11 0.19 9 1 0.00 -0.23 -0.14 0.00 -0.16 -0.09 0.27 -0.12 0.19 10 6 -0.15 -0.08 0.11 -0.04 0.00 0.03 -0.14 -0.04 0.08 11 1 -0.13 -0.10 0.11 -0.11 -0.02 0.07 -0.18 -0.06 0.11 12 1 -0.15 -0.24 0.22 -0.04 -0.05 -0.02 -0.14 -0.25 0.16 13 1 -0.32 0.05 0.11 -0.02 0.06 0.07 -0.29 0.12 0.10 14 6 0.00 0.12 0.07 0.00 0.09 0.05 0.05 0.08 -0.13 15 1 -0.06 0.09 0.21 0.38 0.24 0.41 -0.02 0.05 -0.09 16 1 0.06 0.23 -0.03 -0.38 0.47 0.01 -0.02 0.05 -0.08 17 6 0.00 0.17 0.10 0.00 -0.27 -0.16 0.07 0.16 -0.27 18 7 0.00 -0.06 -0.04 0.00 0.14 0.08 0.08 -0.04 0.06 10 11 12 A A A Frequencies -- 433.9742 441.6850 570.3551 Red. masses -- 2.6543 2.3031 4.1049 Frc consts -- 0.2945 0.2647 0.7868 IR Inten -- 0.9444 0.0443 1.7635 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 -0.07 0.08 0.01 0.12 0.08 0.12 0.08 -0.15 2 6 -0.06 0.16 0.05 0.10 0.03 0.15 -0.06 -0.06 -0.03 3 1 -0.22 0.11 -0.21 0.16 0.06 0.26 -0.12 -0.08 0.09 4 1 -0.10 0.28 0.10 0.09 -0.04 0.11 -0.21 -0.24 -0.21 5 1 -0.06 0.34 0.17 0.10 -0.06 0.09 -0.06 -0.01 0.20 6 6 0.16 0.05 -0.05 0.01 -0.12 -0.08 0.27 -0.01 0.02 7 1 0.25 0.08 -0.10 -0.23 -0.21 -0.16 0.16 -0.05 0.08 8 1 0.20 0.09 -0.09 0.27 -0.23 -0.11 0.16 -0.04 0.08 9 1 -0.01 0.09 -0.09 0.00 -0.20 -0.13 0.41 -0.04 0.06 10 6 -0.03 -0.15 -0.11 -0.11 0.12 -0.07 -0.06 0.06 0.03 11 1 -0.18 0.07 -0.17 -0.20 0.27 -0.11 -0.12 -0.04 0.12 12 1 -0.03 -0.32 -0.19 -0.11 -0.01 -0.13 -0.06 -0.17 0.11 13 1 -0.07 -0.24 -0.17 -0.11 0.03 -0.12 -0.21 0.30 0.10 14 6 -0.02 -0.04 0.08 0.00 -0.07 -0.03 -0.03 0.05 -0.09 15 1 -0.08 -0.06 0.14 -0.08 -0.10 -0.32 0.04 0.09 -0.12 16 1 -0.09 -0.03 0.11 0.07 -0.34 0.09 0.04 0.06 -0.13 17 6 -0.06 0.03 -0.05 -0.01 -0.03 -0.02 -0.11 -0.15 0.27 18 7 -0.07 -0.01 0.02 -0.01 0.00 0.00 -0.14 0.03 -0.05 13 14 15 A A A Frequencies -- 745.1348 895.8394 910.6957 Red. masses -- 4.1976 3.2311 2.6711 Frc consts -- 1.3732 1.5278 1.3052 IR Inten -- 0.2305 27.9575 19.6439 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.03 0.05 -0.15 -0.10 0.18 0.00 0.18 0.10 2 6 -0.09 -0.13 -0.23 -0.05 -0.05 -0.01 -0.07 -0.07 -0.16 3 1 -0.07 -0.13 -0.26 0.04 -0.02 -0.16 0.06 -0.01 0.05 4 1 -0.03 -0.05 -0.16 0.15 0.18 0.22 -0.01 -0.10 -0.15 5 1 -0.09 -0.11 -0.26 -0.05 -0.08 -0.28 -0.08 -0.14 -0.18 6 6 0.15 -0.01 0.01 0.19 -0.02 0.04 0.00 0.04 0.02 7 1 0.16 -0.01 0.01 0.31 0.02 -0.10 -0.28 -0.05 -0.05 8 1 0.16 -0.01 0.01 0.32 0.07 -0.06 0.27 -0.07 -0.01 9 1 0.15 0.00 0.01 -0.24 0.05 -0.09 0.00 -0.07 -0.04 10 6 -0.09 0.27 0.00 -0.05 0.03 0.03 0.07 -0.17 0.02 11 1 -0.07 0.30 -0.02 0.03 0.15 -0.06 -0.05 0.03 -0.04 12 1 -0.09 0.28 -0.03 -0.05 0.28 -0.07 0.08 -0.23 -0.03 13 1 -0.03 0.16 -0.03 0.15 -0.29 -0.05 0.01 -0.18 -0.01 14 6 0.01 -0.15 0.26 -0.07 0.13 -0.22 0.00 0.12 0.07 15 1 -0.07 -0.18 0.27 -0.09 0.12 -0.13 -0.14 0.08 -0.47 16 1 -0.07 -0.14 0.29 -0.09 0.05 -0.17 0.14 -0.37 0.30 17 6 0.01 0.06 -0.10 0.05 -0.02 0.04 0.00 -0.06 -0.03 18 7 0.01 -0.01 0.02 0.07 0.01 -0.01 0.00 0.01 0.01 16 17 18 A A A Frequencies -- 961.9384 990.3774 1008.4903 Red. masses -- 2.8583 2.9797 1.5759 Frc consts -- 1.5583 1.7220 0.9443 IR Inten -- 14.8738 19.8503 2.1111 Atom AN X Y Z X Y Z X Y Z 1 7 0.19 -0.07 0.13 -0.10 -0.01 0.01 0.00 0.08 0.04 2 6 0.01 -0.09 -0.09 -0.03 0.01 0.03 -0.01 0.02 -0.06 3 1 -0.20 -0.17 -0.30 0.10 0.06 0.02 0.03 0.04 0.24 4 1 -0.10 0.05 -0.05 0.15 0.09 0.16 -0.08 -0.20 -0.22 5 1 0.02 0.18 0.22 -0.03 -0.10 -0.23 -0.01 -0.10 0.07 6 6 -0.17 -0.03 0.04 0.06 0.01 -0.01 0.00 0.04 0.02 7 1 0.07 0.05 -0.10 -0.06 -0.03 0.07 -0.23 -0.04 -0.05 8 1 0.07 0.06 -0.10 -0.05 -0.05 0.06 0.22 -0.06 -0.01 9 1 -0.46 0.03 -0.04 0.22 -0.03 0.04 0.00 -0.09 -0.05 10 6 0.02 0.12 0.03 -0.03 -0.03 0.01 0.01 -0.04 0.05 11 1 -0.21 0.36 -0.01 0.11 -0.04 -0.04 -0.04 0.22 -0.08 12 1 0.02 -0.30 -0.05 -0.03 0.26 -0.03 0.02 0.00 -0.12 13 1 -0.11 0.02 -0.07 0.15 -0.20 0.00 0.08 -0.29 -0.06 14 6 0.12 0.06 -0.11 0.32 0.00 0.00 0.00 -0.14 -0.08 15 1 0.13 0.06 -0.05 0.47 0.06 -0.10 0.32 -0.02 0.38 16 1 0.13 0.01 -0.08 0.47 0.07 -0.11 -0.32 0.32 -0.20 17 6 -0.05 -0.01 0.02 -0.11 0.03 -0.05 0.00 0.07 0.04 18 7 -0.08 0.00 0.00 -0.18 -0.01 0.01 0.00 -0.01 -0.01 19 20 21 A A A Frequencies -- 1076.6710 1137.9061 1138.7249 Red. masses -- 1.1925 1.3218 1.3260 Frc consts -- 0.8145 1.0084 1.0131 IR Inten -- 0.0051 0.2192 0.9550 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.01 -0.04 -0.02 0.05 0.00 0.02 2 6 0.06 -0.04 0.00 0.06 0.05 -0.03 -0.02 -0.07 0.03 3 1 -0.22 -0.15 -0.28 -0.08 0.00 0.18 -0.01 -0.07 -0.30 4 1 -0.15 0.10 -0.01 -0.17 -0.20 -0.29 0.12 0.23 0.28 5 1 0.06 0.26 0.28 0.06 0.02 0.29 -0.02 0.10 -0.14 6 6 0.00 0.06 0.04 0.00 -0.01 -0.03 -0.02 0.06 -0.10 7 1 -0.37 -0.06 -0.10 0.03 0.00 0.07 -0.31 -0.03 0.20 8 1 0.37 -0.11 0.00 -0.15 -0.01 0.02 -0.27 -0.17 0.13 9 1 -0.01 -0.15 -0.09 0.12 0.03 0.04 0.55 -0.05 0.07 10 6 -0.06 -0.02 -0.04 -0.06 0.00 0.08 0.00 0.01 0.05 11 1 0.22 -0.32 0.01 0.07 0.26 -0.12 -0.04 0.20 -0.04 12 1 -0.06 0.36 0.09 -0.06 0.27 -0.18 0.01 -0.02 -0.09 13 1 0.14 0.05 0.09 0.21 -0.47 -0.05 0.04 -0.18 -0.04 14 6 0.00 0.00 0.00 -0.01 0.06 0.03 -0.02 0.01 -0.04 15 1 0.00 0.00 -0.01 -0.32 -0.07 0.01 -0.05 -0.01 0.05 16 1 0.00 -0.01 0.00 0.27 -0.03 -0.05 -0.18 -0.03 0.05 17 6 0.00 0.00 0.00 0.00 -0.04 -0.02 0.01 0.00 0.02 18 7 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 1221.1825 1259.3986 1295.8389 Red. masses -- 1.2900 1.8196 1.9469 Frc consts -- 1.1334 1.7004 1.9261 IR Inten -- 0.0105 1.1519 0.3267 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.07 0.04 0.17 -0.04 0.06 -0.09 -0.09 0.16 2 6 0.04 -0.02 -0.03 -0.10 0.06 -0.03 0.05 0.05 -0.07 3 1 -0.11 -0.08 -0.07 0.27 0.20 0.30 -0.15 -0.01 0.26 4 1 -0.11 0.02 -0.07 0.24 -0.14 0.00 -0.15 -0.16 -0.29 5 1 0.04 0.12 0.18 -0.10 -0.28 -0.22 0.05 -0.08 0.29 6 6 0.00 -0.08 -0.05 -0.05 0.01 -0.01 0.03 0.05 -0.08 7 1 0.36 0.04 0.11 -0.02 0.02 0.04 -0.19 -0.03 0.22 8 1 -0.36 0.11 -0.02 -0.01 -0.04 0.00 -0.19 -0.18 0.13 9 1 0.00 0.16 0.10 0.03 -0.01 0.02 0.33 -0.01 0.01 10 6 -0.04 -0.04 -0.01 -0.10 0.00 -0.06 0.05 0.03 -0.08 11 1 0.12 -0.11 -0.03 0.27 -0.35 -0.02 -0.15 -0.22 0.14 12 1 -0.05 0.23 0.02 -0.10 0.32 0.13 0.05 -0.22 0.22 13 1 0.11 -0.05 0.06 0.23 0.07 0.12 -0.15 0.33 -0.01 14 6 0.00 -0.01 -0.01 0.02 0.03 -0.05 0.03 0.02 -0.04 15 1 0.39 0.16 -0.23 -0.18 -0.06 0.16 -0.01 0.00 0.06 16 1 -0.39 -0.13 0.26 -0.16 -0.10 0.12 -0.01 -0.06 0.03 17 6 0.00 0.04 0.02 0.00 -0.01 0.02 0.00 0.00 0.00 18 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1332.6892 1395.2872 1451.4271 Red. masses -- 1.5011 1.3759 1.1421 Frc consts -- 1.5708 1.5782 1.4175 IR Inten -- 3.3556 7.8333 8.2070 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.14 0.08 0.05 -0.03 0.05 -0.01 0.04 0.01 2 6 0.00 -0.06 -0.02 -0.02 0.01 0.00 0.02 0.02 0.05 3 1 -0.01 -0.06 -0.08 0.03 0.02 -0.02 -0.14 -0.05 -0.26 4 1 -0.04 0.14 0.09 0.05 -0.07 -0.02 -0.18 -0.18 -0.17 5 1 0.00 0.15 0.02 -0.02 -0.06 -0.04 0.02 -0.11 -0.28 6 6 0.00 -0.06 -0.03 -0.03 0.01 -0.02 -0.02 -0.01 0.00 7 1 0.17 0.00 0.12 0.09 0.05 0.07 0.14 0.05 0.01 8 1 -0.17 0.10 -0.06 0.09 -0.09 -0.01 0.12 0.00 -0.06 9 1 0.00 0.20 0.12 0.20 -0.03 0.04 0.13 0.01 0.06 10 6 0.00 -0.04 -0.04 -0.02 0.00 -0.01 -0.03 0.08 -0.01 11 1 0.01 -0.10 -0.01 0.03 0.01 -0.03 0.20 -0.38 0.15 12 1 0.00 0.10 0.12 -0.02 0.07 0.03 -0.02 -0.47 0.04 13 1 0.03 0.15 0.08 0.05 0.05 0.05 0.23 -0.38 -0.13 14 6 0.00 -0.04 -0.02 -0.14 -0.03 0.05 0.00 0.00 0.00 15 1 -0.38 -0.20 0.39 0.47 0.23 -0.41 -0.02 -0.01 0.06 16 1 0.40 0.24 -0.38 0.46 0.24 -0.39 0.02 -0.01 -0.01 17 6 0.00 -0.03 -0.02 0.00 0.01 -0.02 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1453.9620 1476.0669 1483.9173 Red. masses -- 1.1435 1.0921 1.0433 Frc consts -- 1.4243 1.4019 1.3535 IR Inten -- 8.4730 2.7171 0.0784 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.00 -0.02 0.02 0.00 -0.01 0.00 0.00 0.00 2 6 -0.01 -0.03 -0.06 0.00 -0.01 -0.01 0.03 -0.02 -0.01 3 1 0.14 0.04 0.33 -0.05 -0.02 0.12 -0.15 -0.07 0.33 4 1 0.16 0.26 0.21 -0.02 0.12 0.06 -0.32 0.31 0.04 5 1 -0.01 0.18 0.34 0.00 -0.03 -0.01 0.02 0.02 -0.25 6 6 -0.07 0.00 0.00 0.02 -0.01 0.02 0.00 0.03 0.01 7 1 0.38 0.14 -0.03 -0.16 -0.07 -0.20 0.14 0.06 -0.17 8 1 0.40 -0.05 -0.14 -0.16 0.21 -0.04 -0.16 -0.13 0.15 9 1 0.39 -0.08 0.14 0.00 0.00 0.01 -0.02 -0.30 -0.18 10 6 0.00 0.02 0.00 0.00 0.01 0.00 -0.03 -0.01 -0.01 11 1 0.02 -0.09 0.05 -0.07 -0.10 0.09 0.18 0.20 -0.21 12 1 0.00 -0.12 -0.02 0.00 0.04 0.02 -0.02 -0.24 0.11 13 1 0.01 -0.11 -0.06 -0.04 -0.12 -0.09 0.31 0.16 0.23 14 6 0.01 0.00 -0.01 -0.07 0.02 -0.03 0.00 0.00 0.00 15 1 -0.02 -0.01 0.06 0.35 0.17 0.48 0.00 0.00 0.01 16 1 -0.03 -0.06 0.05 0.36 -0.50 0.09 0.02 -0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 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 -- 1495.1004 1495.4962 1502.0696 Red. masses -- 1.0549 1.0487 1.1304 Frc consts -- 1.3893 1.3819 1.5027 IR Inten -- 1.8829 1.6258 2.8009 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.02 -0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 -0.05 3 1 0.47 0.15 0.05 0.16 0.05 -0.09 0.07 0.02 0.11 4 1 -0.12 -0.08 -0.08 -0.10 -0.13 -0.11 0.31 0.11 0.18 5 1 -0.01 0.52 -0.03 0.00 0.17 -0.11 -0.02 0.00 0.38 6 6 0.02 0.02 -0.02 -0.02 0.00 0.03 0.06 -0.01 0.01 7 1 0.05 0.02 0.29 0.06 0.02 -0.36 -0.30 -0.12 -0.16 8 1 -0.05 -0.34 0.21 -0.07 0.19 -0.07 -0.31 0.20 0.02 9 1 -0.30 -0.02 -0.17 0.24 -0.19 0.01 -0.16 0.04 -0.06 10 6 0.00 0.02 0.00 0.02 -0.01 -0.04 -0.02 0.05 -0.01 11 1 -0.05 -0.10 0.08 -0.47 0.10 0.11 0.07 -0.13 0.05 12 1 0.00 -0.05 0.07 0.01 0.20 0.51 -0.02 -0.32 0.16 13 1 0.04 -0.15 -0.07 0.16 -0.13 -0.03 0.28 -0.22 -0.02 14 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.03 15 1 0.08 0.04 0.06 -0.05 -0.02 -0.08 -0.03 -0.02 -0.22 16 1 0.07 -0.08 0.02 -0.07 0.06 0.00 -0.03 0.20 -0.10 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1518.7367 1519.8821 1532.9365 Red. masses -- 1.0573 1.0532 1.0572 Frc consts -- 1.4368 1.4335 1.4636 IR Inten -- 44.0917 37.2915 60.6963 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 -0.02 0.00 -0.02 -0.03 -0.02 0.01 0.02 -0.04 2 6 0.02 -0.02 -0.01 0.00 0.00 0.01 0.01 0.02 -0.01 3 1 -0.10 -0.05 0.42 0.13 0.04 -0.01 -0.31 -0.10 -0.02 4 1 -0.36 0.35 0.05 -0.06 -0.06 -0.06 0.17 0.11 0.13 5 1 0.01 0.05 -0.30 0.00 0.14 -0.04 0.00 -0.36 0.09 6 6 0.01 -0.02 -0.01 0.00 -0.03 -0.01 0.00 0.01 -0.02 7 1 -0.21 -0.08 0.13 -0.24 -0.09 0.23 0.12 0.05 0.34 8 1 0.08 0.11 -0.10 0.27 0.17 -0.22 0.14 -0.31 0.11 9 1 -0.06 0.26 0.13 0.03 0.42 0.26 -0.22 0.06 -0.07 10 6 0.01 0.02 0.00 -0.02 -0.01 -0.01 0.01 0.00 -0.02 11 1 -0.14 -0.18 0.17 0.06 0.29 -0.20 -0.33 0.09 0.07 12 1 0.01 0.15 -0.01 -0.01 -0.20 0.22 0.00 0.08 0.40 13 1 -0.15 -0.18 -0.18 0.34 0.16 0.23 0.20 -0.17 -0.02 14 6 0.01 -0.01 0.02 0.00 0.01 -0.01 -0.01 0.00 0.00 15 1 -0.04 -0.02 -0.21 0.08 0.04 0.06 0.03 0.01 0.07 16 1 -0.09 0.16 -0.04 0.00 -0.12 0.07 0.02 -0.07 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 2384.3321 3087.6158 3089.4921 Red. masses -- 12.6093 1.0504 1.0342 Frc consts -- 42.2353 5.9001 5.8163 IR Inten -- 7.6095 0.8087 0.0616 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 3 1 0.00 0.00 0.00 0.01 -0.03 0.00 -0.14 0.38 -0.01 4 1 0.00 0.00 0.00 0.01 0.01 -0.02 -0.13 -0.18 0.29 5 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.36 -0.01 0.00 6 6 0.00 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 7 1 0.00 0.00 0.00 0.10 -0.31 0.00 0.11 -0.36 0.00 8 1 0.00 0.00 0.00 0.10 0.16 0.27 0.11 0.18 0.31 9 1 0.00 0.00 0.00 0.09 0.14 -0.24 0.11 0.17 -0.29 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.04 -0.07 12 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.06 14 6 -0.10 0.00 0.00 0.04 -0.02 0.04 -0.02 0.01 -0.02 15 1 -0.06 -0.01 -0.01 -0.22 0.55 0.02 0.10 -0.25 -0.01 16 1 -0.06 0.02 0.00 -0.22 -0.29 -0.46 0.10 0.13 0.21 17 6 0.80 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.58 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3090.3514 3097.0248 3144.0339 Red. masses -- 1.0312 1.0352 1.1089 Frc consts -- 5.8023 5.8500 6.4582 IR Inten -- 0.3876 0.3194 2.1118 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 0.01 0.01 0.02 0.00 0.00 0.00 3 1 -0.11 0.30 -0.01 0.11 -0.31 0.01 0.00 0.01 0.00 4 1 -0.11 -0.15 0.24 0.11 0.15 -0.23 0.01 0.01 -0.02 5 1 0.30 -0.01 0.00 -0.30 0.00 0.00 -0.01 0.00 0.00 6 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 0.14 0.00 0.09 -0.27 0.00 -0.01 0.03 0.00 8 1 -0.05 -0.08 -0.14 0.08 0.13 0.23 0.01 0.01 0.02 9 1 -0.05 -0.07 0.12 0.08 0.12 -0.20 0.00 0.00 0.00 10 6 0.01 -0.03 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 11 1 0.16 0.21 0.39 0.13 0.17 0.31 0.00 0.00 0.01 12 1 -0.43 -0.01 -0.01 -0.35 0.00 0.00 0.01 0.00 0.00 13 1 0.16 0.19 -0.36 0.12 0.15 -0.28 -0.01 -0.01 0.02 14 6 0.01 0.00 0.01 -0.01 0.01 -0.02 0.00 0.08 0.05 15 1 -0.05 0.12 0.00 0.09 -0.22 -0.01 0.27 -0.65 -0.01 16 1 -0.05 -0.07 -0.11 0.09 0.12 0.19 -0.27 -0.34 -0.56 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 3190.1856 3192.9458 3193.4513 Red. masses -- 1.1093 1.1098 1.1094 Frc consts -- 6.6518 6.6660 6.6658 IR Inten -- 0.0045 0.1145 0.1406 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 0.02 -0.06 0.03 -0.01 0.02 -0.01 3 1 0.12 -0.33 0.01 -0.20 0.54 -0.01 0.07 -0.20 0.00 4 1 -0.09 -0.12 0.20 0.16 0.20 -0.34 -0.05 -0.06 0.11 5 1 0.16 0.00 0.00 -0.20 -0.01 0.01 0.08 0.00 0.00 6 6 0.00 -0.07 -0.04 0.00 0.00 -0.06 0.00 0.06 -0.01 7 1 -0.18 0.56 -0.01 -0.02 0.05 -0.01 0.14 -0.45 0.00 8 1 0.17 0.26 0.46 0.13 0.21 0.36 -0.06 -0.09 -0.17 9 1 0.01 0.00 -0.03 -0.14 -0.21 0.36 -0.10 -0.14 0.25 10 6 0.01 0.00 0.03 0.01 0.00 0.02 0.02 0.01 0.07 11 1 -0.10 -0.12 -0.23 -0.06 -0.08 -0.14 -0.20 -0.26 -0.48 12 1 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.18 0.00 0.01 13 1 0.07 0.09 -0.16 0.06 0.06 -0.12 0.17 0.20 -0.36 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.03 0.00 16 1 0.00 0.00 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3197.0712 3197.7786 3202.1815 Red. masses -- 1.1089 1.1099 1.1093 Frc consts -- 6.6782 6.6872 6.7018 IR Inten -- 0.0491 0.0010 0.3301 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 -0.04 0.03 0.00 0.06 0.02 -0.03 -0.05 -0.02 0.03 3 1 0.11 -0.31 0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 4 1 0.00 0.01 -0.01 -0.17 -0.24 0.38 0.15 0.22 -0.35 5 1 0.40 0.00 0.00 -0.50 0.01 0.00 0.45 -0.01 0.00 6 6 0.00 0.03 -0.06 0.00 0.01 -0.02 0.00 -0.01 0.02 7 1 0.08 -0.25 -0.01 0.02 -0.05 0.00 -0.02 0.08 0.00 8 1 0.09 0.14 0.23 0.03 0.05 0.08 -0.02 -0.04 -0.07 9 1 -0.19 -0.28 0.49 -0.05 -0.08 0.13 0.07 0.10 -0.17 10 6 -0.02 0.00 -0.04 -0.06 -0.02 0.01 -0.06 -0.02 0.03 11 1 0.12 0.16 0.29 0.06 0.09 0.17 0.00 0.01 0.04 12 1 0.16 0.00 0.00 0.56 0.01 0.01 0.54 0.00 0.01 13 1 -0.09 -0.11 0.20 0.12 0.14 -0.28 0.18 0.22 -0.41 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 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 6 and mass 12.00000 Atom 18 has atomic number 7 and mass 14.00307 Molecular mass: 99.09222 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 403.260351027.480051037.33712 X 0.87470 0.48466 0.00211 Y 0.24234 -0.44113 0.86410 Z -0.41973 0.75532 0.50331 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21478 0.08430 0.08350 Rotational constants (GHZ): 4.47537 1.75647 1.73978 Zero-point vibrational energy 426505.7 (Joules/Mol) 101.93730 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 131.84 221.67 301.46 400.64 414.62 (Kelvin) 471.02 504.71 543.43 598.83 624.39 635.49 820.61 1072.08 1288.91 1310.29 1384.01 1424.93 1450.99 1549.09 1637.19 1638.37 1757.01 1811.99 1864.42 1917.44 2007.50 2088.28 2091.92 2123.73 2135.02 2151.11 2151.68 2161.14 2185.12 2186.77 2205.55 3430.52 4442.38 4445.08 4446.32 4455.92 4523.56 4589.96 4593.93 4594.66 4599.87 4600.88 4607.22 Zero-point correction= 0.162447 (Hartree/Particle) Thermal correction to Energy= 0.170692 Thermal correction to Enthalpy= 0.171637 Thermal correction to Gibbs Free Energy= 0.130588 Sum of electronic and zero-point Energies= -306.231322 Sum of electronic and thermal Energies= -306.223077 Sum of electronic and thermal Enthalpies= -306.222133 Sum of electronic and thermal Free Energies= -306.263182 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.111 30.305 86.394 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.555 Vibrational 105.334 24.344 19.148 Vibration 1 0.602 1.955 3.625 Vibration 2 0.620 1.898 2.621 Vibration 3 0.642 1.826 2.048 Vibration 4 0.679 1.713 1.543 Vibration 5 0.685 1.696 1.485 Vibration 6 0.711 1.621 1.273 Vibration 7 0.728 1.574 1.163 Vibration 8 0.748 1.518 1.048 Vibration 9 0.779 1.435 0.905 Vibration 10 0.795 1.396 0.846 Vibration 11 0.801 1.379 0.821 Vibration 12 0.926 1.095 0.504 Q Log10(Q) Ln(Q) Total Bot 0.858673D-60 -60.066172 -138.307473 Total V=0 0.451130D+15 14.654302 33.742777 Vib (Bot) 0.943686D-73 -73.025173 -168.146674 Vib (Bot) 1 0.224319D+01 0.350867 0.807900 Vib (Bot) 2 0.131452D+01 0.118768 0.273473 Vib (Bot) 3 0.948122D+00 -0.023136 -0.053273 Vib (Bot) 4 0.691004D+00 -0.160519 -0.369609 Vib (Bot) 5 0.664265D+00 -0.177659 -0.409074 Vib (Bot) 6 0.571657D+00 -0.242865 -0.559216 Vib (Bot) 7 0.525680D+00 -0.279279 -0.643063 Vib (Bot) 8 0.479470D+00 -0.319239 -0.735074 Vib (Bot) 9 0.423099D+00 -0.373558 -0.860148 Vib (Bot) 10 0.400248D+00 -0.397671 -0.915671 Vib (Bot) 11 0.390865D+00 -0.407973 -0.939394 Vib (Bot) 12 0.269747D+00 -0.569044 -1.310272 Vib (V=0) 0.495794D+02 1.695302 3.903576 Vib (V=0) 1 0.279824D+01 0.446885 1.028991 Vib (V=0) 2 0.190640D+01 0.280214 0.645218 Vib (V=0) 3 0.157188D+01 0.196420 0.452275 Vib (V=0) 4 0.135293D+01 0.131275 0.302271 Vib (V=0) 5 0.133141D+01 0.124313 0.286241 Vib (V=0) 6 0.125947D+01 0.100187 0.230689 Vib (V=0) 7 0.122549D+01 0.088311 0.203343 Vib (V=0) 8 0.119274D+01 0.076546 0.176255 Vib (V=0) 9 0.115499D+01 0.062579 0.144093 Vib (V=0) 10 0.114047D+01 0.057083 0.131438 Vib (V=0) 11 0.113465D+01 0.054860 0.126321 Vib (V=0) 12 0.106812D+01 0.028621 0.065903 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234685D+06 5.370486 12.366001 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000143235 -0.000190462 0.000327378 2 6 -0.000065035 -0.000069039 -0.000228740 3 1 -0.000008661 0.000024834 0.000021726 4 1 -0.000005348 -0.000023750 0.000033990 5 1 0.000018103 0.000001699 0.000013604 6 6 0.000263518 -0.000005185 0.000006681 7 1 -0.000014049 0.000018432 0.000005156 8 1 -0.000012511 -0.000011849 -0.000016033 9 1 -0.000045031 -0.000019382 0.000026016 10 6 -0.000065479 0.000234589 -0.000055402 11 1 -0.000004764 -0.000027464 -0.000020760 12 1 0.000019527 -0.000014036 0.000002149 13 1 -0.000004577 -0.000022356 0.000028826 14 6 0.000002082 0.000124218 -0.000207526 15 1 0.000027934 -0.000038872 0.000036825 16 1 0.000031736 -0.000003990 0.000051447 17 6 0.000013519 0.000016291 -0.000027397 18 7 -0.000007729 0.000006321 0.000002058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327378 RMS 0.000089761 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000191782 RMS 0.000044002 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 --- 0.00171 0.00365 0.00391 0.00532 0.04764 Eigenvalues --- 0.04800 0.04842 0.04850 0.04912 0.04922 Eigenvalues --- 0.05073 0.05115 0.05272 0.05433 0.05636 Eigenvalues --- 0.06701 0.07999 0.12435 0.12486 0.12635 Eigenvalues --- 0.13618 0.13802 0.14459 0.16664 0.16875 Eigenvalues --- 0.17294 0.18162 0.18213 0.19633 0.19866 Eigenvalues --- 0.22991 0.28461 0.28683 0.29166 0.32378 Eigenvalues --- 0.34152 0.34445 0.35068 0.35156 0.35186 Eigenvalues --- 0.35243 0.35276 0.35398 0.35689 0.35700 Eigenvalues --- 0.35805 0.37166 1.27442 Angle between quadratic step and forces= 47.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031933 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86165 -0.00018 0.00000 -0.00084 -0.00084 2.86081 R2 2.85737 -0.00019 0.00000 -0.00084 -0.00084 2.85652 R3 2.86172 -0.00018 0.00000 -0.00084 -0.00084 2.86087 R4 2.88328 0.00019 0.00000 0.00116 0.00116 2.88444 R5 2.06067 0.00003 0.00000 0.00008 0.00008 2.06075 R6 2.05915 0.00004 0.00000 0.00014 0.00014 2.05929 R7 2.05915 0.00002 0.00000 0.00006 0.00006 2.05922 R8 2.06044 0.00002 0.00000 0.00008 0.00008 2.06052 R9 2.06044 0.00002 0.00000 0.00008 0.00008 2.06052 R10 2.05909 0.00004 0.00000 0.00015 0.00015 2.05924 R11 2.06061 0.00003 0.00000 0.00009 0.00009 2.06070 R12 2.05909 0.00002 0.00000 0.00006 0.00006 2.05916 R13 2.05921 0.00004 0.00000 0.00014 0.00014 2.05935 R14 2.06669 -0.00005 0.00000 -0.00018 -0.00018 2.06651 R15 2.06664 -0.00005 0.00000 -0.00018 -0.00018 2.06646 R16 2.75887 0.00001 0.00000 -0.00004 -0.00004 2.75883 R17 2.19135 -0.00001 0.00000 0.00000 0.00000 2.19135 A1 1.91088 0.00000 0.00000 0.00014 0.00014 1.91101 A2 1.91351 0.00002 0.00000 0.00031 0.00031 1.91382 A3 1.92161 -0.00001 0.00000 -0.00017 -0.00017 1.92143 A4 1.91119 0.00000 0.00000 0.00013 0.00013 1.91132 A5 1.88434 0.00000 0.00000 -0.00024 -0.00024 1.88410 A6 1.92206 0.00000 0.00000 -0.00016 -0.00016 1.92190 A7 1.89927 0.00002 0.00000 0.00028 0.00028 1.89955 A8 1.88987 0.00000 0.00000 0.00009 0.00009 1.88996 A9 1.90274 0.00002 0.00000 0.00024 0.00024 1.90298 A10 1.92189 -0.00001 0.00000 -0.00022 -0.00022 1.92167 A11 1.92483 -0.00001 0.00000 -0.00009 -0.00009 1.92474 A12 1.92460 -0.00001 0.00000 -0.00028 -0.00028 1.92432 A13 1.90289 0.00000 0.00000 0.00015 0.00015 1.90304 A14 1.90317 0.00000 0.00000 0.00014 0.00014 1.90331 A15 1.89234 0.00005 0.00000 0.00041 0.00041 1.89275 A16 1.92612 0.00000 0.00000 -0.00019 -0.00019 1.92594 A17 1.91948 -0.00002 0.00000 -0.00025 -0.00025 1.91923 A18 1.91935 -0.00002 0.00000 -0.00025 -0.00025 1.91910 A19 1.89985 0.00002 0.00000 0.00027 0.00027 1.90012 A20 1.90250 0.00002 0.00000 0.00026 0.00026 1.90276 A21 1.88996 0.00000 0.00000 0.00009 0.00009 1.89005 A22 1.92500 -0.00001 0.00000 -0.00011 -0.00011 1.92489 A23 1.92147 -0.00001 0.00000 -0.00022 -0.00022 1.92125 A24 1.92443 -0.00001 0.00000 -0.00028 -0.00028 1.92415 A25 1.88119 -0.00003 0.00000 -0.00036 -0.00036 1.88083 A26 1.88137 -0.00003 0.00000 -0.00034 -0.00034 1.88103 A27 1.94994 0.00005 0.00000 0.00001 0.00001 1.94994 A28 1.89728 0.00004 0.00000 0.00062 0.00062 1.89790 A29 1.92598 -0.00001 0.00000 0.00004 0.00004 1.92602 A30 1.92641 -0.00001 0.00000 0.00003 0.00003 1.92644 A31 3.12398 -0.00001 0.00000 -0.00008 -0.00008 3.12390 A32 3.13165 0.00000 0.00000 0.00001 0.00001 3.13166 D1 -1.03459 0.00001 0.00000 0.00095 0.00095 -1.03364 D2 1.05434 0.00001 0.00000 0.00090 0.00090 1.05524 D3 -3.13465 0.00000 0.00000 0.00075 0.00075 -3.13389 D4 -3.13159 0.00000 0.00000 0.00053 0.00053 -3.13106 D5 -1.04265 0.00000 0.00000 0.00048 0.00048 -1.04218 D6 1.05154 0.00000 0.00000 0.00033 0.00033 1.05187 D7 1.03443 0.00000 0.00000 0.00064 0.00064 1.03507 D8 3.12336 0.00000 0.00000 0.00059 0.00059 3.12395 D9 -1.06563 -0.00001 0.00000 0.00044 0.00044 -1.06519 D10 1.03977 0.00000 0.00000 -0.00021 -0.00021 1.03957 D11 -3.13935 -0.00001 0.00000 -0.00026 -0.00026 -3.13961 D12 -1.04979 -0.00001 0.00000 -0.00023 -0.00023 -1.05002 D13 3.13819 0.00001 0.00000 0.00033 0.00033 3.13852 D14 -1.04093 0.00000 0.00000 0.00028 0.00028 -1.04066 D15 1.04863 0.00001 0.00000 0.00030 0.00030 1.04893 D16 -1.05225 0.00000 0.00000 0.00007 0.00007 -1.05218 D17 1.05182 0.00000 0.00000 0.00001 0.00001 1.05183 D18 3.14138 0.00000 0.00000 0.00004 0.00004 3.14142 D19 3.12999 0.00000 0.00000 0.00002 0.00002 3.13001 D20 -1.05273 0.00001 0.00000 0.00021 0.00021 -1.05252 D21 1.04118 0.00000 0.00000 0.00008 0.00008 1.04126 D22 1.03318 -0.00001 0.00000 -0.00041 -0.00041 1.03278 D23 3.13365 0.00000 0.00000 -0.00022 -0.00022 3.13343 D24 -1.05562 0.00000 0.00000 -0.00036 -0.00036 -1.05598 D25 -1.03630 0.00000 0.00000 -0.00010 -0.00010 -1.03640 D26 1.06417 0.00001 0.00000 0.00009 0.00009 1.06426 D27 -3.12511 0.00000 0.00000 -0.00005 -0.00005 -3.12515 D28 -1.06232 0.00001 0.00000 0.00027 0.00027 -1.06204 D29 -3.10738 0.00000 0.00000 -0.00009 -0.00009 -3.10746 D30 1.05642 0.00001 0.00000 0.00009 0.00009 1.05651 D31 1.02293 0.00001 0.00000 0.00020 0.00020 1.02312 D32 -1.02213 -0.00001 0.00000 -0.00017 -0.00017 -1.02230 D33 -3.14152 0.00000 0.00000 0.00001 0.00001 -3.14151 D34 3.10881 0.00000 0.00000 0.00011 0.00011 3.10893 D35 1.06375 -0.00001 0.00000 -0.00025 -0.00025 1.06350 D36 -1.05564 -0.00001 0.00000 -0.00007 -0.00007 -1.05571 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.001215 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-4.462273D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.5121 -DE/DX = -0.0002 ! ! R3 R(1,10) 1.5144 -DE/DX = -0.0002 ! ! R4 R(1,14) 1.5258 -DE/DX = 0.0002 ! ! R5 R(2,3) 1.0905 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0903 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0903 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0896 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0904 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0896 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0897 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0936 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0936 -DE/DX = 0.0 ! ! R16 R(14,17) 1.4599 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4851 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.6361 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.1 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.5032 -DE/DX = 0.0 ! ! A5 A(6,1,14) 107.9645 -DE/DX = 0.0 ! ! A6 A(10,1,14) 110.1259 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8201 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.2815 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.0192 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.1164 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.2846 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.2713 -DE/DX = 0.0 ! ! A13 A(1,6,7) 109.0275 -DE/DX = 0.0 ! ! A14 A(1,6,8) 109.0434 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.4232 -DE/DX = 0.0001 ! ! A16 A(7,6,8) 110.3588 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.9781 -DE/DX = 0.0 ! ! A18 A(8,6,9) 109.9705 -DE/DX = 0.0 ! ! A19 A(1,10,11) 108.8532 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.0052 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.2866 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.2946 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.092 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.2619 -DE/DX = 0.0 ! ! A25 A(1,14,15) 107.784 -DE/DX = 0.0 ! ! A26 A(1,14,16) 107.7945 -DE/DX = 0.0 ! ! A27 A(1,14,17) 111.7231 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.7062 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.3507 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.3752 -DE/DX = 0.0 ! ! A31 L(14,17,18,5,-1) 178.9909 -DE/DX = 0.0 ! ! A32 L(14,17,18,5,-2) 179.4302 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -59.2777 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 60.4093 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -179.6021 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -179.4268 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -59.7397 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 60.2489 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 59.2684 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 178.9554 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -61.056 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 59.5747 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -179.8714 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.1483 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 179.8049 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -59.6412 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 60.0819 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -60.2893 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 60.2646 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 179.9877 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 179.3351 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -60.3169 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 59.6553 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 59.1971 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 179.5451 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -60.4827 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -59.3757 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.9723 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.0555 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) -60.8663 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) -178.0395 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) 60.5284 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) 58.6093 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) -58.5639 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) -179.996 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) 178.1219 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) 60.9487 -DE/DX = 0.0 ! ! 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Clark Job cpu time: 0 days 0 hours 10 minutes 39.5 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 17:27:12 2014.