Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86772/Gau-16248.inp" -scrdir="/home/scan-user-1/run/86772/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 16249. 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 28-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6384834.cx1b/rwf ------------------------------------------------------------------ # freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine opt=vtight ------------------------------------------------------------------ 1/7=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Me3NCH2OH Frequency ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.40109 1.50915 0.1188 H 0.34512 1.78166 1.17398 H 1.32368 1.89748 -0.31275 H -0.45636 1.90338 -0.42455 C 0.46518 -0.38076 -1.4586 H 1.35251 0.07072 -1.90248 H 0.52424 -1.46745 -1.52856 H -0.43711 -0.02354 -1.95215 C 1.57093 -0.57045 0.74215 H 1.52197 -0.26163 1.78716 H 1.53625 -1.65826 0.67094 H 2.49274 -0.20197 0.29163 C -0.90506 -0.56627 0.6109 H -0.82894 -1.64771 0.47293 H -0.87352 -0.31581 1.67554 O -2.00465 -0.08676 -0.05833 H -2.45676 0.59951 0.45084 N 0.40009 0.00967 -0.00219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0912 estimate D2E/DX2 ! ! R2 R(1,3) 1.09 estimate D2E/DX2 ! ! R3 R(1,4) 1.089 estimate D2E/DX2 ! ! R4 R(1,18) 1.5043 estimate D2E/DX2 ! ! R5 R(5,6) 1.0901 estimate D2E/DX2 ! ! R6 R(5,7) 1.0905 estimate D2E/DX2 ! ! R7 R(5,8) 1.0887 estimate D2E/DX2 ! ! R8 R(5,18) 1.5092 estimate D2E/DX2 ! ! R9 R(9,10) 1.0908 estimate D2E/DX2 ! ! R10 R(9,11) 1.0907 estimate D2E/DX2 ! ! R11 R(9,12) 1.0902 estimate D2E/DX2 ! ! R12 R(9,18) 1.5038 estimate D2E/DX2 ! ! R13 R(13,14) 1.0929 estimate D2E/DX2 ! ! R14 R(13,15) 1.0942 estimate D2E/DX2 ! ! R15 R(13,16) 1.3736 estimate D2E/DX2 ! ! R16 R(13,18) 1.5527 estimate D2E/DX2 ! ! R17 R(16,17) 0.9668 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.71 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.5897 estimate D2E/DX2 ! ! A3 A(2,1,18) 109.0657 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.8724 estimate D2E/DX2 ! ! A5 A(3,1,18) 108.894 estimate D2E/DX2 ! ! A6 A(4,1,18) 108.6749 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.0303 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.7402 estimate D2E/DX2 ! ! A9 A(6,5,18) 108.7183 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.0445 estimate D2E/DX2 ! ! A11 A(7,5,18) 108.7856 estimate D2E/DX2 ! ! A12 A(8,5,18) 108.4713 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.0894 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.7652 estimate D2E/DX2 ! ! A15 A(10,9,18) 109.2707 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.6954 estimate D2E/DX2 ! ! A17 A(11,9,18) 109.1282 estimate D2E/DX2 ! ! A18 A(12,9,18) 108.8688 estimate D2E/DX2 ! ! A19 A(14,13,15) 110.3255 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.8577 estimate D2E/DX2 ! ! A21 A(14,13,18) 104.9899 estimate D2E/DX2 ! ! A22 A(15,13,16) 114.6591 estimate D2E/DX2 ! ! A23 A(15,13,18) 105.9649 estimate D2E/DX2 ! ! A24 A(16,13,18) 110.5486 estimate D2E/DX2 ! ! A25 A(13,16,17) 111.4423 estimate D2E/DX2 ! ! A26 A(1,18,5) 109.5995 estimate D2E/DX2 ! ! A27 A(1,18,9) 110.1328 estimate D2E/DX2 ! ! A28 A(1,18,13) 109.7867 estimate D2E/DX2 ! ! A29 A(5,18,9) 110.1369 estimate D2E/DX2 ! ! A30 A(5,18,13) 108.7427 estimate D2E/DX2 ! ! A31 A(9,18,13) 108.4155 estimate D2E/DX2 ! ! D1 D(2,1,18,5) 179.5136 estimate D2E/DX2 ! ! D2 D(2,1,18,9) -59.1705 estimate D2E/DX2 ! ! D3 D(2,1,18,13) 60.1347 estimate D2E/DX2 ! ! D4 D(3,1,18,5) -60.7874 estimate D2E/DX2 ! ! D5 D(3,1,18,9) 60.5285 estimate D2E/DX2 ! ! D6 D(3,1,18,13) 179.8337 estimate D2E/DX2 ! ! D7 D(4,1,18,5) 58.878 estimate D2E/DX2 ! ! D8 D(4,1,18,9) -179.8062 estimate D2E/DX2 ! ! D9 D(4,1,18,13) -60.5009 estimate D2E/DX2 ! ! D10 D(6,5,18,1) 56.821 estimate D2E/DX2 ! ! D11 D(6,5,18,9) -64.4924 estimate D2E/DX2 ! ! D12 D(6,5,18,13) 176.8396 estimate D2E/DX2 ! ! D13 D(7,5,18,1) 176.6391 estimate D2E/DX2 ! ! D14 D(7,5,18,9) 55.3257 estimate D2E/DX2 ! ! D15 D(7,5,18,13) -63.3422 estimate D2E/DX2 ! ! D16 D(8,5,18,1) -63.67 estimate D2E/DX2 ! ! D17 D(8,5,18,9) 175.0167 estimate D2E/DX2 ! ! D18 D(8,5,18,13) 56.3487 estimate D2E/DX2 ! ! D19 D(10,9,18,1) 57.7591 estimate D2E/DX2 ! ! D20 D(10,9,18,5) 178.7537 estimate D2E/DX2 ! ! D21 D(10,9,18,13) -62.378 estimate D2E/DX2 ! ! D22 D(11,9,18,1) 178.1833 estimate D2E/DX2 ! ! D23 D(11,9,18,5) -60.8221 estimate D2E/DX2 ! ! D24 D(11,9,18,13) 58.0462 estimate D2E/DX2 ! ! D25 D(12,9,18,1) -62.1135 estimate D2E/DX2 ! ! D26 D(12,9,18,5) 58.8811 estimate D2E/DX2 ! ! D27 D(12,9,18,13) 177.7494 estimate D2E/DX2 ! ! D28 D(14,13,16,17) 140.6883 estimate D2E/DX2 ! ! D29 D(15,13,16,17) 15.7863 estimate D2E/DX2 ! ! D30 D(18,13,16,17) -103.9033 estimate D2E/DX2 ! ! D31 D(14,13,18,1) 179.4266 estimate D2E/DX2 ! ! D32 D(14,13,18,5) 59.5242 estimate D2E/DX2 ! ! D33 D(14,13,18,9) -60.2207 estimate D2E/DX2 ! ! D34 D(15,13,18,1) -63.7901 estimate D2E/DX2 ! ! D35 D(15,13,18,5) 176.3075 estimate D2E/DX2 ! ! D36 D(15,13,18,9) 56.5626 estimate D2E/DX2 ! ! D37 D(16,13,18,1) 61.0076 estimate D2E/DX2 ! ! D38 D(16,13,18,5) -58.8948 estimate D2E/DX2 ! ! D39 D(16,13,18,9) -178.6397 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401086 1.509150 0.118798 2 1 0 0.345116 1.781660 1.173982 3 1 0 1.323676 1.897483 -0.312747 4 1 0 -0.456362 1.903380 -0.424545 5 6 0 0.465183 -0.380763 -1.458602 6 1 0 1.352509 0.070721 -1.902483 7 1 0 0.524240 -1.467452 -1.528564 8 1 0 -0.437113 -0.023540 -1.952149 9 6 0 1.570927 -0.570453 0.742146 10 1 0 1.521968 -0.261632 1.787157 11 1 0 1.536245 -1.658262 0.670943 12 1 0 2.492744 -0.201970 0.291629 13 6 0 -0.905064 -0.566273 0.610900 14 1 0 -0.828942 -1.647709 0.472929 15 1 0 -0.873518 -0.315808 1.675536 16 8 0 -2.004652 -0.086759 -0.058328 17 1 0 -2.456764 0.599512 0.450841 18 7 0 0.400090 0.009674 -0.002193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091241 0.000000 3 H 1.090049 1.783636 0.000000 4 H 1.088970 1.792337 1.783555 0.000000 5 C 2.462533 3.408957 2.690799 2.671297 0.000000 6 H 2.657040 3.661528 2.421807 2.968999 1.090053 7 H 3.404281 4.229961 3.666074 3.680074 1.090539 8 H 2.709343 3.693687 3.078692 2.459058 1.088731 9 C 2.466139 2.687291 2.695300 3.404544 2.470211 10 H 2.678706 2.436392 3.018393 3.673240 3.415544 11 H 3.409685 3.674901 3.695423 4.225621 2.704467 12 H 2.707921 3.053791 2.477840 3.693593 2.684451 13 C 2.501114 2.718971 3.448260 2.715265 2.488941 14 H 3.406484 3.691945 4.221308 3.681645 2.647777 15 H 2.716343 2.477095 3.698593 3.083692 3.408689 16 O 2.892382 3.245148 3.883261 2.547934 2.854346 17 H 3.017449 3.125850 4.069339 2.543222 3.625560 18 N 1.504350 2.127521 2.124448 2.120852 1.509240 6 7 8 9 10 6 H 0.000000 7 H 1.786567 0.000000 8 H 1.792791 1.785639 0.000000 9 C 2.729995 2.656367 3.404492 0.000000 10 H 3.708452 3.666534 4.228131 1.090787 0.000000 11 H 3.105747 2.428661 3.667025 1.090688 1.787935 12 H 2.487694 2.964718 3.694650 1.090180 1.783976 13 C 3.437949 2.726232 2.661345 2.479471 2.714198 14 H 3.654355 2.422719 2.944904 2.644301 3.029056 15 H 4.231645 3.680526 3.665511 2.628949 2.398697 16 O 3.833567 3.234687 2.459214 3.695874 3.984149 17 H 4.508693 4.132405 3.200241 4.204280 4.284579 18 N 2.126483 2.127704 2.122343 1.503811 2.129317 11 12 13 14 15 11 H 0.000000 12 H 1.783131 0.000000 13 C 2.675077 3.432164 0.000000 14 H 2.373485 3.627207 1.092856 0.000000 15 H 2.935702 3.641411 1.094156 1.795052 0.000000 16 O 3.942006 4.512462 1.373642 2.025116 2.082837 17 H 4.592397 5.016508 1.947420 2.774940 2.200990 18 N 2.127433 2.123753 1.552748 2.117352 2.131382 16 17 18 16 O 0.000000 17 H 0.966761 0.000000 18 N 2.407329 2.952078 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401086 1.509150 -0.118798 2 1 0 -0.345116 1.781660 -1.173982 3 1 0 -1.323676 1.897483 0.312747 4 1 0 0.456362 1.903380 0.424545 5 6 0 -0.465183 -0.380763 1.458602 6 1 0 -1.352509 0.070721 1.902483 7 1 0 -0.524240 -1.467452 1.528564 8 1 0 0.437113 -0.023540 1.952149 9 6 0 -1.570927 -0.570453 -0.742146 10 1 0 -1.521968 -0.261632 -1.787157 11 1 0 -1.536245 -1.658262 -0.670943 12 1 0 -2.492744 -0.201970 -0.291629 13 6 0 0.905064 -0.566273 -0.610900 14 1 0 0.828942 -1.647709 -0.472929 15 1 0 0.873518 -0.315808 -1.675536 16 8 0 2.004652 -0.086759 0.058328 17 1 0 2.456764 0.599512 -0.450841 18 7 0 -0.400090 0.009674 0.002193 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528490 2.6803027 2.6737198 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9051100911 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 on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.394707236 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35129 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40421 -1.24405 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58369 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52929 -0.48763 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06443 -0.06156 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01878 -0.01196 Alpha virt. eigenvalues -- 0.00022 0.00603 0.01063 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07487 0.29050 0.29678 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33229 0.37271 0.42198 0.43042 Alpha virt. eigenvalues -- 0.46484 0.53798 0.54790 0.56262 0.58442 Alpha virt. eigenvalues -- 0.59619 0.62401 0.64450 0.66459 0.66780 Alpha virt. eigenvalues -- 0.68397 0.69452 0.70825 0.72209 0.73161 Alpha virt. eigenvalues -- 0.74012 0.74217 0.75662 0.77514 0.78095 Alpha virt. eigenvalues -- 0.83374 0.89919 0.99082 1.03816 1.06080 Alpha virt. eigenvalues -- 1.19257 1.26021 1.26823 1.27808 1.30643 Alpha virt. eigenvalues -- 1.31473 1.42939 1.43197 1.55180 1.60222 Alpha virt. eigenvalues -- 1.60797 1.62963 1.63727 1.64975 1.65623 Alpha virt. eigenvalues -- 1.68970 1.69919 1.72330 1.82401 1.82524 Alpha virt. eigenvalues -- 1.83683 1.85775 1.86329 1.87875 1.89287 Alpha virt. eigenvalues -- 1.90826 1.91288 1.91722 1.93149 1.93501 Alpha virt. eigenvalues -- 2.05323 2.11109 2.11932 2.14372 2.20433 Alpha virt. eigenvalues -- 2.22421 2.23116 2.27104 2.39914 2.40659 Alpha virt. eigenvalues -- 2.41754 2.44844 2.45107 2.46127 2.47686 Alpha virt. eigenvalues -- 2.48938 2.50536 2.53003 2.63701 2.66908 Alpha virt. eigenvalues -- 2.68468 2.70200 2.73456 2.74438 2.74780 Alpha virt. eigenvalues -- 2.76838 2.81848 2.97622 3.03967 3.04954 Alpha virt. eigenvalues -- 3.06833 3.21018 3.22187 3.22353 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28286 3.31122 3.33349 3.79755 Alpha virt. eigenvalues -- 3.98781 4.31199 4.33469 4.34012 4.34738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942799 0.387539 0.392160 0.386633 -0.046607 -0.003240 2 H 0.387539 0.514768 -0.023187 -0.023882 0.003936 0.000049 3 H 0.392160 -0.023187 0.493681 -0.021882 -0.003365 0.003395 4 H 0.386633 -0.023882 -0.021882 0.498280 -0.002799 -0.000539 5 C -0.046607 0.003936 -0.003365 -0.002799 4.938282 0.391114 6 H -0.003240 0.000049 0.003395 -0.000539 0.391114 0.505070 7 H 0.003874 -0.000202 0.000018 0.000042 0.389072 -0.024009 8 H -0.003006 0.000014 -0.000307 0.003211 0.389122 -0.022301 9 C -0.042114 -0.003162 -0.002642 0.004100 -0.043568 -0.003290 10 H -0.003090 0.003267 -0.000388 0.000036 0.003939 -0.000009 11 H 0.004072 0.000004 0.000011 -0.000187 -0.003422 -0.000320 12 H -0.003453 -0.000342 0.002948 -0.000054 -0.002435 0.003097 13 C -0.033159 -0.002091 0.003679 -0.003738 -0.039804 0.003543 14 H 0.004593 -0.000034 -0.000144 0.000225 -0.004801 -0.000042 15 H -0.005391 0.003612 -0.000040 0.000187 0.004341 -0.000158 16 O -0.000086 -0.000482 0.000204 0.010585 -0.004475 0.000073 17 H 0.001972 -0.000044 -0.000018 0.000198 0.000025 -0.000005 18 N 0.225054 -0.030479 -0.028515 -0.032504 0.234241 -0.029292 7 8 9 10 11 12 1 C 0.003874 -0.003006 -0.042114 -0.003090 0.004072 -0.003453 2 H -0.000202 0.000014 -0.003162 0.003267 0.000004 -0.000342 3 H 0.000018 -0.000307 -0.002642 -0.000388 0.000011 0.002948 4 H 0.000042 0.003211 0.004100 0.000036 -0.000187 -0.000054 5 C 0.389072 0.389122 -0.043568 0.003939 -0.003422 -0.002435 6 H -0.024009 -0.022301 -0.003290 -0.000009 -0.000320 0.003097 7 H 0.506170 -0.021558 -0.002715 0.000042 0.003256 -0.000520 8 H -0.021558 0.474006 0.003707 -0.000182 0.000017 0.000007 9 C -0.002715 0.003707 4.920458 0.389137 0.389734 0.391297 10 H 0.000042 -0.000182 0.389137 0.506252 -0.023641 -0.023206 11 H 0.003256 0.000017 0.389734 -0.023641 0.501421 -0.023139 12 H -0.000520 0.000007 0.391297 -0.023206 -0.023139 0.496933 13 C -0.002217 -0.005796 -0.035587 -0.003344 -0.002557 0.002799 14 H 0.003717 -0.000241 -0.000503 -0.000398 0.004629 -0.000247 15 H -0.000023 0.000336 0.000324 0.003941 -0.000733 -0.000068 16 O -0.000240 0.011014 0.002112 0.000026 0.000045 -0.000081 17 H 0.000003 -0.000288 -0.000083 -0.000013 0.000004 0.000003 18 N -0.030275 -0.028623 0.232368 -0.029723 -0.029921 -0.027542 13 14 15 16 17 18 1 C -0.033159 0.004593 -0.005391 -0.000086 0.001972 0.225054 2 H -0.002091 -0.000034 0.003612 -0.000482 -0.000044 -0.030479 3 H 0.003679 -0.000144 -0.000040 0.000204 -0.000018 -0.028515 4 H -0.003738 0.000225 0.000187 0.010585 0.000198 -0.032504 5 C -0.039804 -0.004801 0.004341 -0.004475 0.000025 0.234241 6 H 0.003543 -0.000042 -0.000158 0.000073 -0.000005 -0.029292 7 H -0.002217 0.003717 -0.000023 -0.000240 0.000003 -0.030275 8 H -0.005796 -0.000241 0.000336 0.011014 -0.000288 -0.028623 9 C -0.035587 -0.000503 0.000324 0.002112 -0.000083 0.232368 10 H -0.003344 -0.000398 0.003941 0.000026 -0.000013 -0.029723 11 H -0.002557 0.004629 -0.000733 0.000045 0.000004 -0.029921 12 H 0.002799 -0.000247 -0.000068 -0.000081 0.000003 -0.027542 13 C 4.733963 0.402651 0.386352 0.274764 -0.025486 0.165878 14 H 0.402651 0.530543 -0.033450 -0.037692 0.005453 -0.048969 15 H 0.386352 -0.033450 0.556291 -0.025108 -0.011227 -0.039510 16 O 0.274764 -0.037692 -0.025108 8.022593 0.297590 -0.062572 17 H -0.025486 0.005453 -0.011227 0.297590 0.377020 0.000484 18 N 0.165878 -0.048969 -0.039510 -0.062572 0.000484 6.962885 Mulliken charges: 1 1 C -0.208549 2 H 0.170717 3 H 0.184393 4 H 0.182088 5 C -0.202795 6 H 0.176863 7 H 0.175563 8 H 0.200867 9 C -0.199572 10 H 0.177351 11 H 0.180728 12 H 0.184004 13 C 0.180152 14 H 0.174711 15 H 0.160324 16 O -0.488272 17 H 0.354413 18 N -0.402986 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328649 5 C 0.350497 9 C 0.342511 13 C 0.515187 16 O -0.133859 18 N -0.402986 Electronic spatial extent (au): = 608.4844 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4719 Y= 0.7880 Z= -1.3318 Tot= 2.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4178 YY= -30.0472 ZZ= -30.4791 XY= 2.8296 XZ= -3.0422 YZ= -0.3210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2302 YY= -0.3992 ZZ= -0.8311 XY= 2.8296 XZ= -3.0422 YZ= -0.3210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8217 YYY= 1.2217 ZZZ= 0.5297 XYY= 1.6879 XXY= 7.7563 XXZ= -7.8367 XZZ= 0.7810 YZZ= -0.3529 YYZ= -0.6177 XYZ= -1.4768 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2895 YYYY= -175.1763 ZZZZ= -176.0186 XXXY= 22.9163 XXXZ= -16.2124 YYYX= 1.3378 YYYZ= -0.9415 ZZZX= -1.9345 ZZZY= -3.3397 XXYY= -82.0812 XXZZ= -82.6879 YYZZ= -62.6005 XXYZ= 1.0195 YYXZ= -1.2741 ZZXY= 1.5992 N-N= 2.849051100911D+02 E-N=-1.231896328418D+03 KE= 2.866401975959D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001184 0.000000319 0.000000568 2 1 -0.000000711 -0.000000158 0.000000031 3 1 -0.000000014 0.000000465 0.000000396 4 1 -0.000000011 -0.000000139 0.000000214 5 6 0.000000476 0.000000557 -0.000000123 6 1 0.000000334 0.000000374 0.000000547 7 1 0.000000710 0.000000316 -0.000000098 8 1 0.000000702 -0.000000048 -0.000000089 9 6 -0.000000496 -0.000000143 0.000000426 10 1 -0.000000257 -0.000000004 0.000000287 11 1 0.000000314 0.000000382 0.000000223 12 1 0.000000131 0.000000531 0.000000657 13 6 -0.000001013 -0.000000684 -0.000000509 14 1 0.000000344 -0.000000496 -0.000000524 15 1 -0.000000355 -0.000000290 -0.000000288 16 8 0.000000247 -0.000000380 -0.000000358 17 1 -0.000000224 -0.000000743 -0.000000771 18 7 0.000001009 0.000000139 -0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001184 RMS 0.000000476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000714 RMS 0.000000140 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00247 0.00311 0.00319 0.02040 Eigenvalues --- 0.04608 0.04791 0.04922 0.05251 0.05815 Eigenvalues --- 0.05855 0.05864 0.05871 0.05889 0.05900 Eigenvalues --- 0.06410 0.11091 0.13798 0.14298 0.14506 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22171 0.27419 0.31427 0.31925 0.31981 Eigenvalues --- 0.34337 0.34485 0.34670 0.34722 0.34733 Eigenvalues --- 0.34750 0.34792 0.34807 0.34807 0.34932 Eigenvalues --- 0.34960 0.50283 0.54044 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R2 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R3 2.05786 0.00000 0.00000 0.00000 0.00000 2.05785 R4 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R5 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R6 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R7 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R8 2.85205 0.00000 0.00000 0.00000 0.00000 2.85205 R9 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R10 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R11 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R12 2.84179 0.00000 0.00000 0.00000 0.00000 2.84179 R13 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R14 2.06766 0.00000 0.00000 0.00000 0.00000 2.06766 R15 2.59581 0.00000 0.00000 0.00000 0.00000 2.59581 R16 2.93427 0.00000 0.00000 0.00000 0.00000 2.93427 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A2 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A3 1.90356 0.00000 0.00000 0.00000 0.00000 1.90356 A4 1.91764 0.00000 0.00000 0.00000 0.00000 1.91763 A5 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A6 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A7 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A8 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A9 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A10 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A11 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A12 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A13 1.92142 0.00000 0.00000 0.00000 0.00000 1.92142 A14 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A15 1.90713 0.00000 0.00000 0.00000 0.00000 1.90714 A16 1.91455 0.00000 0.00000 0.00000 0.00000 1.91454 A17 1.90465 0.00000 0.00000 0.00000 0.00000 1.90465 A18 1.90012 0.00000 0.00000 0.00000 0.00000 1.90012 A19 1.92554 0.00000 0.00000 0.00000 0.00000 1.92554 A20 1.91738 0.00000 0.00000 0.00000 0.00000 1.91738 A21 1.83242 0.00000 0.00000 0.00000 0.00000 1.83242 A22 2.00118 0.00000 0.00000 0.00000 0.00000 2.00118 A23 1.84944 0.00000 0.00000 0.00000 0.00000 1.84944 A24 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A25 1.94504 0.00000 0.00000 0.00000 0.00000 1.94504 A26 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A27 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A28 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A29 1.92225 0.00000 0.00000 0.00000 0.00000 1.92225 A30 1.89792 0.00000 0.00000 0.00000 0.00000 1.89792 A31 1.89221 0.00000 0.00000 0.00000 0.00000 1.89221 D1 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D2 -1.03272 0.00000 0.00000 0.00000 0.00000 -1.03272 D3 1.04955 0.00000 0.00000 0.00000 0.00000 1.04955 D4 -1.06094 0.00000 0.00000 0.00000 0.00000 -1.06094 D5 1.05642 0.00000 0.00000 0.00000 0.00000 1.05642 D6 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D7 1.02762 0.00000 0.00000 0.00000 0.00000 1.02761 D8 -3.13821 0.00000 0.00000 0.00000 0.00000 -3.13821 D9 -1.05594 0.00000 0.00000 0.00000 0.00000 -1.05594 D10 0.99171 0.00000 0.00000 0.00000 0.00000 0.99172 D11 -1.12560 0.00000 0.00000 0.00000 0.00000 -1.12560 D12 3.08643 0.00000 0.00000 0.00000 0.00000 3.08644 D13 3.08293 0.00000 0.00000 0.00000 0.00000 3.08294 D14 0.96562 0.00000 0.00000 0.00000 0.00000 0.96562 D15 -1.10553 0.00000 0.00000 0.00000 0.00000 -1.10553 D16 -1.11125 0.00000 0.00000 0.00000 0.00000 -1.11125 D17 3.05462 0.00000 0.00000 0.00000 0.00000 3.05462 D18 0.98347 0.00000 0.00000 0.00000 0.00000 0.98347 D19 1.00809 0.00000 0.00000 0.00000 0.00000 1.00808 D20 3.11984 0.00000 0.00000 0.00000 0.00000 3.11984 D21 -1.08870 0.00000 0.00000 0.00000 0.00000 -1.08870 D22 3.10988 0.00000 0.00000 0.00000 0.00000 3.10988 D23 -1.06155 0.00000 0.00000 0.00000 0.00000 -1.06154 D24 1.01310 0.00000 0.00000 0.00000 0.00000 1.01310 D25 -1.08408 0.00000 0.00000 0.00000 0.00000 -1.08408 D26 1.02767 0.00000 0.00000 0.00000 0.00000 1.02767 D27 3.10231 0.00000 0.00000 0.00000 0.00000 3.10231 D28 2.45547 0.00000 0.00000 0.00000 0.00000 2.45547 D29 0.27552 0.00000 0.00000 0.00000 0.00000 0.27552 D30 -1.81345 0.00000 0.00000 0.00000 0.00000 -1.81345 D31 3.13159 0.00000 0.00000 0.00000 0.00000 3.13159 D32 1.03889 0.00000 0.00000 0.00000 0.00000 1.03890 D33 -1.05105 0.00000 0.00000 0.00000 0.00000 -1.05105 D34 -1.11335 0.00000 0.00000 0.00000 0.00000 -1.11334 D35 3.07715 0.00000 0.00000 0.00000 0.00000 3.07715 D36 0.98720 0.00000 0.00000 0.00000 0.00000 0.98721 D37 1.06478 0.00000 0.00000 0.00000 0.00000 1.06478 D38 -1.02791 0.00000 0.00000 0.00000 0.00000 -1.02791 D39 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.073140D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401085 1.509151 0.118798 2 1 0 0.345115 1.781660 1.173982 3 1 0 1.323675 1.897485 -0.312747 4 1 0 -0.456362 1.903381 -0.424544 5 6 0 0.465182 -0.380763 -1.458602 6 1 0 1.352509 0.070719 -1.902483 7 1 0 0.524237 -1.467452 -1.528564 8 1 0 -0.437113 -0.023539 -1.952149 9 6 0 1.570928 -0.570454 0.742146 10 1 0 1.521969 -0.261634 1.787157 11 1 0 1.536247 -1.658263 0.670942 12 1 0 2.492745 -0.201970 0.291630 13 6 0 -0.905064 -0.566274 0.610900 14 1 0 -0.828941 -1.647710 0.472931 15 1 0 -0.873519 -0.315805 1.675535 16 8 0 -2.004652 -0.086760 -0.058329 17 1 0 -2.456764 0.599512 0.450839 18 7 0 0.400091 0.009674 -0.002193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091241 0.000000 3 H 1.090049 1.783636 0.000000 4 H 1.088970 1.792336 1.783555 0.000000 5 C 2.462534 3.408957 2.690801 2.671298 0.000000 6 H 2.657042 3.661529 2.421810 2.969001 1.090053 7 H 3.404281 4.229961 3.666076 3.680074 1.090539 8 H 2.709342 3.693686 3.078692 2.459057 1.088731 9 C 2.466140 2.687292 2.695302 3.404545 2.470212 10 H 2.678709 2.436395 3.018396 3.673242 3.415544 11 H 3.409686 3.674903 3.695426 4.225622 2.704467 12 H 2.707923 3.053793 2.477843 3.693595 2.684453 13 C 2.501115 2.718971 3.448262 2.715266 2.488941 14 H 3.406486 3.691946 4.221310 3.681647 2.647779 15 H 2.716341 2.477092 3.698592 3.083689 3.408688 16 O 2.892383 3.245149 3.883262 2.547936 2.854345 17 H 3.017449 3.125850 4.069339 2.543222 3.625558 18 N 1.504350 2.127521 2.124449 2.120853 1.509240 6 7 8 9 10 6 H 0.000000 7 H 1.786567 0.000000 8 H 1.792791 1.785638 0.000000 9 C 2.729994 2.656368 3.404492 0.000000 10 H 3.708452 3.666534 4.228132 1.090786 0.000000 11 H 3.105745 2.428662 3.667026 1.090688 1.787935 12 H 2.487695 2.964722 3.694651 1.090180 1.783975 13 C 3.437948 2.726230 2.661345 2.479471 2.714200 14 H 3.654356 2.422719 2.944907 2.644301 3.029056 15 H 4.231644 3.680525 3.665510 2.628950 2.398699 16 O 3.833567 3.234684 2.459213 3.695874 3.984151 17 H 4.508692 4.132401 3.200239 4.204281 4.284582 18 N 2.126482 2.127703 2.122343 1.503811 2.129318 11 12 13 14 15 11 H 0.000000 12 H 1.783131 0.000000 13 C 2.675078 3.432165 0.000000 14 H 2.373485 3.627207 1.092856 0.000000 15 H 2.935705 3.641412 1.094156 1.795053 0.000000 16 O 3.942007 4.512463 1.373642 2.025117 2.082837 17 H 4.592398 5.016509 1.947420 2.774941 2.200989 18 N 2.127434 2.123753 1.552749 2.117354 2.131383 16 17 18 16 O 0.000000 17 H 0.966761 0.000000 18 N 2.407330 2.952078 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401086 1.509151 -0.118798 2 1 0 -0.345116 1.781661 -1.173982 3 1 0 -1.323676 1.897485 0.312747 4 1 0 0.456362 1.903381 0.424544 5 6 0 -0.465182 -0.380763 1.458602 6 1 0 -1.352509 0.070719 1.902483 7 1 0 -0.524236 -1.467452 1.528564 8 1 0 0.437113 -0.023538 1.952149 9 6 0 -1.570927 -0.570454 -0.742146 10 1 0 -1.521969 -0.261634 -1.787157 11 1 0 -1.536246 -1.658263 -0.670942 12 1 0 -2.492745 -0.201971 -0.291630 13 6 0 0.905065 -0.566273 -0.610900 14 1 0 0.828942 -1.647710 -0.472931 15 1 0 0.873519 -0.315805 -1.675535 16 8 0 2.004652 -0.086759 0.058329 17 1 0 2.456764 0.599513 -0.450839 18 7 0 -0.400091 0.009674 0.002193 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528466 2.6803023 2.6737186 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9050641302 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 on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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=65942971. 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) = -289.394707236 A.U. after 2 cycles NFock= 2 Conv=0.48D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000424 0.000000083 0.000000344 2 1 -0.000000701 -0.000000163 0.000000283 3 1 -0.000000306 0.000000279 0.000000545 4 1 -0.000000287 -0.000000142 0.000000032 5 6 0.000000554 0.000000334 0.000000040 6 1 0.000000548 0.000000504 0.000000331 7 1 0.000000775 0.000000267 -0.000000125 8 1 0.000000580 0.000000083 -0.000000169 9 6 -0.000000184 0.000000234 0.000000267 10 1 -0.000000452 0.000000093 0.000000343 11 1 0.000000170 0.000000217 0.000000114 12 1 0.000000008 0.000000511 0.000000614 13 6 -0.000000705 -0.000000318 -0.000000224 14 1 0.000000305 -0.000000276 -0.000000596 15 1 -0.000000332 -0.000000473 -0.000000340 16 8 0.000000219 -0.000000565 -0.000000575 17 1 -0.000000227 -0.000000713 -0.000000694 18 7 0.000000461 0.000000046 -0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000775 RMS 0.000000395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000060 Search for a local minimum. Step number 2 out of a maximum of 97 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 DE= -1.08D-12 DEPred=-4.07D-12 R= 2.65D-01 Trust test= 2.65D-01 RLast= 1.28D-05 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00236 0.00250 0.00312 0.00317 0.02040 Eigenvalues --- 0.04395 0.04854 0.04938 0.05638 0.05722 Eigenvalues --- 0.05847 0.05865 0.05873 0.05885 0.05933 Eigenvalues --- 0.06409 0.10575 0.13805 0.14271 0.14507 Eigenvalues --- 0.15717 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17254 Eigenvalues --- 0.21250 0.22340 0.31329 0.31843 0.32952 Eigenvalues --- 0.34326 0.34510 0.34687 0.34694 0.34739 Eigenvalues --- 0.34745 0.34773 0.34805 0.34899 0.34949 Eigenvalues --- 0.37486 0.49985 0.53988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-6.88521479D-13. DidBck=F Rises=F RFO-DIIS coefs: 1.09065 -0.09065 Iteration 1 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R2 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R3 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R4 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R5 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R6 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R7 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R8 2.85205 0.00000 0.00000 0.00000 0.00000 2.85205 R9 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R10 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R11 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R12 2.84179 0.00000 0.00000 0.00000 0.00000 2.84179 R13 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R14 2.06766 0.00000 0.00000 0.00000 0.00000 2.06766 R15 2.59581 0.00000 0.00000 0.00000 0.00000 2.59581 R16 2.93427 0.00000 0.00000 0.00000 0.00000 2.93427 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A2 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A3 1.90356 0.00000 0.00000 0.00000 0.00000 1.90356 A4 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A5 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A6 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A7 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A8 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A9 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A10 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A11 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A12 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A13 1.92142 0.00000 0.00000 0.00000 0.00000 1.92142 A14 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A15 1.90714 0.00000 0.00000 0.00000 0.00000 1.90714 A16 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A17 1.90465 0.00000 0.00000 0.00000 0.00000 1.90465 A18 1.90012 0.00000 0.00000 0.00000 0.00000 1.90012 A19 1.92554 0.00000 0.00000 0.00000 0.00000 1.92554 A20 1.91738 0.00000 0.00000 0.00000 0.00000 1.91738 A21 1.83242 0.00000 0.00000 0.00000 0.00000 1.83242 A22 2.00118 0.00000 0.00000 0.00000 0.00000 2.00118 A23 1.84944 0.00000 0.00000 0.00000 0.00000 1.84944 A24 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A25 1.94504 0.00000 0.00000 0.00000 0.00000 1.94504 A26 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A27 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A28 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A29 1.92225 0.00000 0.00000 0.00000 0.00000 1.92225 A30 1.89792 0.00000 0.00000 0.00000 0.00000 1.89792 A31 1.89221 0.00000 0.00000 0.00000 0.00000 1.89221 D1 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D2 -1.03272 0.00000 0.00000 0.00000 0.00000 -1.03272 D3 1.04955 0.00000 0.00000 0.00000 0.00000 1.04955 D4 -1.06094 0.00000 0.00000 0.00000 0.00000 -1.06094 D5 1.05642 0.00000 0.00000 0.00000 0.00000 1.05642 D6 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D7 1.02761 0.00000 0.00000 0.00000 0.00000 1.02761 D8 -3.13821 0.00000 0.00000 0.00000 0.00000 -3.13821 D9 -1.05594 0.00000 0.00000 0.00000 0.00000 -1.05594 D10 0.99172 0.00000 0.00000 0.00000 0.00000 0.99172 D11 -1.12560 0.00000 0.00000 0.00000 0.00000 -1.12560 D12 3.08644 0.00000 0.00000 0.00000 0.00000 3.08644 D13 3.08294 0.00000 0.00000 0.00000 0.00000 3.08294 D14 0.96562 0.00000 0.00000 0.00000 0.00000 0.96562 D15 -1.10553 0.00000 0.00000 0.00000 0.00000 -1.10553 D16 -1.11125 0.00000 0.00000 0.00000 0.00000 -1.11125 D17 3.05462 0.00000 0.00000 0.00000 0.00000 3.05462 D18 0.98347 0.00000 0.00000 0.00000 0.00000 0.98347 D19 1.00808 0.00000 0.00000 0.00000 0.00000 1.00809 D20 3.11984 0.00000 0.00000 0.00000 0.00000 3.11984 D21 -1.08870 0.00000 0.00000 0.00000 0.00000 -1.08870 D22 3.10988 0.00000 0.00000 0.00000 0.00000 3.10989 D23 -1.06154 0.00000 0.00000 0.00000 0.00000 -1.06154 D24 1.01310 0.00000 0.00000 0.00000 0.00000 1.01310 D25 -1.08408 0.00000 0.00000 0.00000 0.00000 -1.08408 D26 1.02767 0.00000 0.00000 0.00000 0.00000 1.02767 D27 3.10231 0.00000 0.00000 0.00000 0.00000 3.10231 D28 2.45547 0.00000 0.00000 0.00000 0.00000 2.45547 D29 0.27552 0.00000 0.00000 0.00000 0.00000 0.27552 D30 -1.81345 0.00000 0.00000 0.00000 0.00000 -1.81345 D31 3.13159 0.00000 0.00000 0.00000 0.00000 3.13159 D32 1.03890 0.00000 0.00000 0.00000 0.00000 1.03889 D33 -1.05105 0.00000 0.00000 0.00000 0.00000 -1.05105 D34 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11335 D35 3.07715 0.00000 0.00000 0.00000 0.00000 3.07715 D36 0.98721 0.00000 0.00000 0.00000 0.00000 0.98720 D37 1.06478 0.00000 0.00000 0.00000 0.00000 1.06478 D38 -1.02791 0.00000 0.00000 0.00000 0.00000 -1.02791 D39 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-8.986135D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0912 -DE/DX = 0.0 ! ! R2 R(1,3) 1.09 -DE/DX = 0.0 ! ! R3 R(1,4) 1.089 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5044 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0901 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0887 -DE/DX = 0.0 ! ! R8 R(5,18) 1.5092 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0908 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0907 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,18) 1.5038 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0929 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0942 -DE/DX = 0.0 ! ! R15 R(13,16) 1.3736 -DE/DX = 0.0 ! ! R16 R(13,18) 1.5527 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.71 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.5897 -DE/DX = 0.0 ! ! A3 A(2,1,18) 109.0657 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.8724 -DE/DX = 0.0 ! ! A5 A(3,1,18) 108.894 -DE/DX = 0.0 ! ! A6 A(4,1,18) 108.6749 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0303 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.7403 -DE/DX = 0.0 ! ! A9 A(6,5,18) 108.7183 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0444 -DE/DX = 0.0 ! ! A11 A(7,5,18) 108.7856 -DE/DX = 0.0 ! ! A12 A(8,5,18) 108.4713 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0894 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.7651 -DE/DX = 0.0 ! ! A15 A(10,9,18) 109.2708 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.6953 -DE/DX = 0.0 ! ! A17 A(11,9,18) 109.1282 -DE/DX = 0.0 ! ! A18 A(12,9,18) 108.8688 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.3256 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.8578 -DE/DX = 0.0 ! ! A21 A(14,13,18) 104.99 -DE/DX = 0.0 ! ! A22 A(15,13,16) 114.659 -DE/DX = 0.0 ! ! A23 A(15,13,18) 105.9648 -DE/DX = 0.0 ! ! A24 A(16,13,18) 110.5486 -DE/DX = 0.0 ! ! A25 A(13,16,17) 111.4423 -DE/DX = 0.0 ! ! A26 A(1,18,5) 109.5995 -DE/DX = 0.0 ! ! A27 A(1,18,9) 110.1328 -DE/DX = 0.0 ! ! A28 A(1,18,13) 109.7867 -DE/DX = 0.0 ! ! A29 A(5,18,9) 110.1369 -DE/DX = 0.0 ! ! A30 A(5,18,13) 108.7426 -DE/DX = 0.0 ! ! A31 A(9,18,13) 108.4154 -DE/DX = 0.0 ! ! D1 D(2,1,18,5) 179.5136 -DE/DX = 0.0 ! ! D2 D(2,1,18,9) -59.1705 -DE/DX = 0.0 ! ! D3 D(2,1,18,13) 60.1348 -DE/DX = 0.0 ! ! D4 D(3,1,18,5) -60.7874 -DE/DX = 0.0 ! ! D5 D(3,1,18,9) 60.5285 -DE/DX = 0.0 ! ! D6 D(3,1,18,13) 179.8338 -DE/DX = 0.0 ! ! D7 D(4,1,18,5) 58.8779 -DE/DX = 0.0 ! ! D8 D(4,1,18,9) -179.8061 -DE/DX = 0.0 ! ! D9 D(4,1,18,13) -60.5009 -DE/DX = 0.0 ! ! D10 D(6,5,18,1) 56.8212 -DE/DX = 0.0 ! ! D11 D(6,5,18,9) -64.4923 -DE/DX = 0.0 ! ! D12 D(6,5,18,13) 176.8398 -DE/DX = 0.0 ! ! D13 D(7,5,18,1) 176.6393 -DE/DX = 0.0 ! ! D14 D(7,5,18,9) 55.3258 -DE/DX = 0.0 ! ! D15 D(7,5,18,13) -63.3421 -DE/DX = 0.0 ! ! D16 D(8,5,18,1) -63.6698 -DE/DX = 0.0 ! ! D17 D(8,5,18,9) 175.0167 -DE/DX = 0.0 ! ! D18 D(8,5,18,13) 56.3488 -DE/DX = 0.0 ! ! D19 D(10,9,18,1) 57.759 -DE/DX = 0.0 ! ! D20 D(10,9,18,5) 178.7537 -DE/DX = 0.0 ! ! D21 D(10,9,18,13) -62.378 -DE/DX = 0.0 ! ! D22 D(11,9,18,1) 178.1833 -DE/DX = 0.0 ! ! D23 D(11,9,18,5) -60.822 -DE/DX = 0.0 ! ! D24 D(11,9,18,13) 58.0462 -DE/DX = 0.0 ! ! D25 D(12,9,18,1) -62.1135 -DE/DX = 0.0 ! ! D26 D(12,9,18,5) 58.8813 -DE/DX = 0.0 ! ! D27 D(12,9,18,13) 177.7495 -DE/DX = 0.0 ! ! D28 D(14,13,16,17) 140.6883 -DE/DX = 0.0 ! ! D29 D(15,13,16,17) 15.7863 -DE/DX = 0.0 ! ! D30 D(18,13,16,17) -103.9032 -DE/DX = 0.0 ! ! D31 D(14,13,18,1) 179.4268 -DE/DX = 0.0 ! ! D32 D(14,13,18,5) 59.5244 -DE/DX = 0.0 ! ! D33 D(14,13,18,9) -60.2205 -DE/DX = 0.0 ! ! D34 D(15,13,18,1) -63.7899 -DE/DX = 0.0 ! ! D35 D(15,13,18,5) 176.3077 -DE/DX = 0.0 ! ! D36 D(15,13,18,9) 56.5628 -DE/DX = 0.0 ! ! D37 D(16,13,18,1) 61.0077 -DE/DX = 0.0 ! ! D38 D(16,13,18,5) -58.8947 -DE/DX = 0.0 ! ! D39 D(16,13,18,9) -178.6396 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401085 1.509151 0.118798 2 1 0 0.345115 1.781660 1.173982 3 1 0 1.323675 1.897485 -0.312747 4 1 0 -0.456362 1.903381 -0.424544 5 6 0 0.465182 -0.380763 -1.458602 6 1 0 1.352509 0.070719 -1.902483 7 1 0 0.524237 -1.467452 -1.528564 8 1 0 -0.437113 -0.023539 -1.952149 9 6 0 1.570928 -0.570454 0.742146 10 1 0 1.521969 -0.261634 1.787157 11 1 0 1.536247 -1.658263 0.670942 12 1 0 2.492745 -0.201970 0.291630 13 6 0 -0.905064 -0.566274 0.610900 14 1 0 -0.828941 -1.647710 0.472931 15 1 0 -0.873519 -0.315805 1.675535 16 8 0 -2.004652 -0.086760 -0.058329 17 1 0 -2.456764 0.599512 0.450839 18 7 0 0.400091 0.009674 -0.002193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091241 0.000000 3 H 1.090049 1.783636 0.000000 4 H 1.088970 1.792336 1.783555 0.000000 5 C 2.462534 3.408957 2.690801 2.671298 0.000000 6 H 2.657042 3.661529 2.421810 2.969001 1.090053 7 H 3.404281 4.229961 3.666076 3.680074 1.090539 8 H 2.709342 3.693686 3.078692 2.459057 1.088731 9 C 2.466140 2.687292 2.695302 3.404545 2.470212 10 H 2.678709 2.436395 3.018396 3.673242 3.415544 11 H 3.409686 3.674903 3.695426 4.225622 2.704467 12 H 2.707923 3.053793 2.477843 3.693595 2.684453 13 C 2.501115 2.718971 3.448262 2.715266 2.488941 14 H 3.406486 3.691946 4.221310 3.681647 2.647779 15 H 2.716341 2.477092 3.698592 3.083689 3.408688 16 O 2.892383 3.245149 3.883262 2.547936 2.854345 17 H 3.017449 3.125850 4.069339 2.543222 3.625558 18 N 1.504350 2.127521 2.124449 2.120853 1.509240 6 7 8 9 10 6 H 0.000000 7 H 1.786567 0.000000 8 H 1.792791 1.785638 0.000000 9 C 2.729994 2.656368 3.404492 0.000000 10 H 3.708452 3.666534 4.228132 1.090786 0.000000 11 H 3.105745 2.428662 3.667026 1.090688 1.787935 12 H 2.487695 2.964722 3.694651 1.090180 1.783975 13 C 3.437948 2.726230 2.661345 2.479471 2.714200 14 H 3.654356 2.422719 2.944907 2.644301 3.029056 15 H 4.231644 3.680525 3.665510 2.628950 2.398699 16 O 3.833567 3.234684 2.459213 3.695874 3.984151 17 H 4.508692 4.132401 3.200239 4.204281 4.284582 18 N 2.126482 2.127703 2.122343 1.503811 2.129318 11 12 13 14 15 11 H 0.000000 12 H 1.783131 0.000000 13 C 2.675078 3.432165 0.000000 14 H 2.373485 3.627207 1.092856 0.000000 15 H 2.935705 3.641412 1.094156 1.795053 0.000000 16 O 3.942007 4.512463 1.373642 2.025117 2.082837 17 H 4.592398 5.016509 1.947420 2.774941 2.200989 18 N 2.127434 2.123753 1.552749 2.117354 2.131383 16 17 18 16 O 0.000000 17 H 0.966761 0.000000 18 N 2.407330 2.952078 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401086 1.509151 -0.118798 2 1 0 -0.345116 1.781661 -1.173982 3 1 0 -1.323676 1.897485 0.312747 4 1 0 0.456362 1.903381 0.424544 5 6 0 -0.465182 -0.380763 1.458602 6 1 0 -1.352509 0.070719 1.902483 7 1 0 -0.524236 -1.467452 1.528564 8 1 0 0.437113 -0.023538 1.952149 9 6 0 -1.570927 -0.570454 -0.742146 10 1 0 -1.521969 -0.261634 -1.787157 11 1 0 -1.536246 -1.658263 -0.670942 12 1 0 -2.492745 -0.201971 -0.291630 13 6 0 0.905065 -0.566273 -0.610900 14 1 0 0.828942 -1.647710 -0.472931 15 1 0 0.873519 -0.315805 -1.675535 16 8 0 2.004652 -0.086759 0.058329 17 1 0 2.456764 0.599513 -0.450839 18 7 0 -0.400091 0.009674 0.002193 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528466 2.6803023 2.6737186 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35129 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40421 -1.24405 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58369 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52929 -0.48763 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06443 -0.06156 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01878 -0.01196 Alpha virt. eigenvalues -- 0.00022 0.00603 0.01063 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07487 0.29050 0.29677 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33229 0.37271 0.42198 0.43042 Alpha virt. eigenvalues -- 0.46484 0.53798 0.54790 0.56262 0.58442 Alpha virt. eigenvalues -- 0.59619 0.62401 0.64450 0.66459 0.66780 Alpha virt. eigenvalues -- 0.68397 0.69452 0.70825 0.72209 0.73161 Alpha virt. eigenvalues -- 0.74012 0.74217 0.75662 0.77514 0.78095 Alpha virt. eigenvalues -- 0.83374 0.89919 0.99082 1.03816 1.06080 Alpha virt. eigenvalues -- 1.19257 1.26021 1.26823 1.27808 1.30643 Alpha virt. eigenvalues -- 1.31473 1.42939 1.43197 1.55179 1.60222 Alpha virt. eigenvalues -- 1.60797 1.62963 1.63727 1.64975 1.65623 Alpha virt. eigenvalues -- 1.68970 1.69919 1.72330 1.82401 1.82524 Alpha virt. eigenvalues -- 1.83683 1.85775 1.86329 1.87875 1.89287 Alpha virt. eigenvalues -- 1.90826 1.91288 1.91722 1.93149 1.93501 Alpha virt. eigenvalues -- 2.05323 2.11109 2.11932 2.14372 2.20433 Alpha virt. eigenvalues -- 2.22421 2.23116 2.27104 2.39914 2.40659 Alpha virt. eigenvalues -- 2.41754 2.44844 2.45107 2.46127 2.47686 Alpha virt. eigenvalues -- 2.48938 2.50536 2.53003 2.63701 2.66908 Alpha virt. eigenvalues -- 2.68468 2.70200 2.73456 2.74438 2.74780 Alpha virt. eigenvalues -- 2.76838 2.81848 2.97622 3.03966 3.04954 Alpha virt. eigenvalues -- 3.06833 3.21018 3.22187 3.22353 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28286 3.31122 3.33349 3.79755 Alpha virt. eigenvalues -- 3.98781 4.31199 4.33469 4.34012 4.34737 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942799 0.387539 0.392160 0.386633 -0.046607 -0.003240 2 H 0.387539 0.514767 -0.023187 -0.023882 0.003936 0.000049 3 H 0.392160 -0.023187 0.493681 -0.021882 -0.003365 0.003395 4 H 0.386633 -0.023882 -0.021882 0.498280 -0.002799 -0.000539 5 C -0.046607 0.003936 -0.003365 -0.002799 4.938281 0.391115 6 H -0.003240 0.000049 0.003395 -0.000539 0.391115 0.505070 7 H 0.003874 -0.000202 0.000018 0.000042 0.389072 -0.024009 8 H -0.003006 0.000014 -0.000307 0.003211 0.389122 -0.022301 9 C -0.042114 -0.003162 -0.002642 0.004100 -0.043568 -0.003290 10 H -0.003090 0.003267 -0.000388 0.000036 0.003939 -0.000009 11 H 0.004072 0.000004 0.000011 -0.000187 -0.003422 -0.000320 12 H -0.003453 -0.000342 0.002948 -0.000054 -0.002435 0.003097 13 C -0.033159 -0.002091 0.003679 -0.003738 -0.039804 0.003543 14 H 0.004593 -0.000034 -0.000144 0.000225 -0.004801 -0.000042 15 H -0.005391 0.003612 -0.000040 0.000187 0.004341 -0.000158 16 O -0.000086 -0.000482 0.000204 0.010585 -0.004475 0.000073 17 H 0.001972 -0.000044 -0.000018 0.000198 0.000025 -0.000005 18 N 0.225054 -0.030478 -0.028515 -0.032504 0.234241 -0.029292 7 8 9 10 11 12 1 C 0.003874 -0.003006 -0.042114 -0.003090 0.004072 -0.003453 2 H -0.000202 0.000014 -0.003162 0.003267 0.000004 -0.000342 3 H 0.000018 -0.000307 -0.002642 -0.000388 0.000011 0.002948 4 H 0.000042 0.003211 0.004100 0.000036 -0.000187 -0.000054 5 C 0.389072 0.389122 -0.043568 0.003939 -0.003422 -0.002435 6 H -0.024009 -0.022301 -0.003290 -0.000009 -0.000320 0.003097 7 H 0.506170 -0.021558 -0.002715 0.000042 0.003256 -0.000520 8 H -0.021558 0.474006 0.003707 -0.000182 0.000017 0.000007 9 C -0.002715 0.003707 4.920458 0.389137 0.389734 0.391297 10 H 0.000042 -0.000182 0.389137 0.506252 -0.023641 -0.023206 11 H 0.003256 0.000017 0.389734 -0.023641 0.501421 -0.023139 12 H -0.000520 0.000007 0.391297 -0.023206 -0.023139 0.496933 13 C -0.002217 -0.005796 -0.035587 -0.003344 -0.002557 0.002799 14 H 0.003717 -0.000241 -0.000503 -0.000398 0.004629 -0.000247 15 H -0.000023 0.000336 0.000324 0.003941 -0.000733 -0.000068 16 O -0.000240 0.011014 0.002112 0.000026 0.000045 -0.000081 17 H 0.000003 -0.000288 -0.000083 -0.000013 0.000004 0.000003 18 N -0.030275 -0.028623 0.232368 -0.029723 -0.029920 -0.027542 13 14 15 16 17 18 1 C -0.033159 0.004593 -0.005391 -0.000086 0.001972 0.225054 2 H -0.002091 -0.000034 0.003612 -0.000482 -0.000044 -0.030478 3 H 0.003679 -0.000144 -0.000040 0.000204 -0.000018 -0.028515 4 H -0.003738 0.000225 0.000187 0.010585 0.000198 -0.032504 5 C -0.039804 -0.004801 0.004341 -0.004475 0.000025 0.234241 6 H 0.003543 -0.000042 -0.000158 0.000073 -0.000005 -0.029292 7 H -0.002217 0.003717 -0.000023 -0.000240 0.000003 -0.030275 8 H -0.005796 -0.000241 0.000336 0.011014 -0.000288 -0.028623 9 C -0.035587 -0.000503 0.000324 0.002112 -0.000083 0.232368 10 H -0.003344 -0.000398 0.003941 0.000026 -0.000013 -0.029723 11 H -0.002557 0.004629 -0.000733 0.000045 0.000004 -0.029920 12 H 0.002799 -0.000247 -0.000068 -0.000081 0.000003 -0.027542 13 C 4.733964 0.402651 0.386352 0.274764 -0.025486 0.165878 14 H 0.402651 0.530543 -0.033450 -0.037692 0.005453 -0.048969 15 H 0.386352 -0.033450 0.556291 -0.025108 -0.011227 -0.039510 16 O 0.274764 -0.037692 -0.025108 8.022592 0.297590 -0.062572 17 H -0.025486 0.005453 -0.011227 0.297590 0.377019 0.000484 18 N 0.165878 -0.048969 -0.039510 -0.062572 0.000484 6.962886 Mulliken charges: 1 1 C -0.208549 2 H 0.170717 3 H 0.184393 4 H 0.182088 5 C -0.202795 6 H 0.176863 7 H 0.175562 8 H 0.200867 9 C -0.199572 10 H 0.177351 11 H 0.180728 12 H 0.184004 13 C 0.180152 14 H 0.174711 15 H 0.160324 16 O -0.488271 17 H 0.354413 18 N -0.402987 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328649 5 C 0.350498 9 C 0.342511 13 C 0.515187 16 O -0.133858 18 N -0.402987 Electronic spatial extent (au): = 608.4846 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4719 Y= 0.7880 Z= -1.3318 Tot= 2.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4178 YY= -30.0472 ZZ= -30.4791 XY= 2.8296 XZ= -3.0421 YZ= -0.3210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2302 YY= -0.3992 ZZ= -0.8311 XY= 2.8296 XZ= -3.0421 YZ= -0.3210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8217 YYY= 1.2217 ZZZ= 0.5297 XYY= 1.6879 XXY= 7.7563 XXZ= -7.8367 XZZ= 0.7809 YZZ= -0.3529 YYZ= -0.6177 XYZ= -1.4768 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2895 YYYY= -175.1764 ZZZZ= -176.0187 XXXY= 22.9164 XXXZ= -16.2124 YYYX= 1.3378 YYYZ= -0.9415 ZZZX= -1.9345 ZZZY= -3.3398 XXYY= -82.0812 XXZZ= -82.6879 YYZZ= -62.6005 XXYZ= 1.0195 YYXZ= -1.2741 ZZXY= 1.5992 N-N= 2.849050641302D+02 E-N=-1.231896239564D+03 KE= 2.866401960892D+02 1\1\GINC-CX1-29-15-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\ 28-Jan-2014\0\\# freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine opt=vtight\\Me3NCH2OH Frequency\\1,1\C,0.4010854008,1.509150787,0.118 7983336\H,0.3451153484,1.781660428,1.1739820411\H,1.3236754819,1.89748 51034,-0.3127468276\H,-0.456362308,1.9033806731,-0.4245442381\C,0.4651 824155,-0.3807626649,-1.4586021403\H,1.3525091679,0.0707191333,-1.9024 826892\H,0.524236823,-1.4674517632,-1.5285638178\H,-0.4371129724,-0.02 3538507,-1.9521487311\C,1.5709275511,-0.5704538223,0.7421458978\H,1.52 19694702,-0.2616340811,1.7871572038\H,1.5362465679,-1.6582625429,0.670 9423079\H,2.4927451141,-0.2019702935,0.2916299978\C,-0.9050643349,-0.5 662735374,0.6108998433\H,-0.8289412031,-1.6477100787,0.4729312973\H,-0 .8735186007,-0.3158052597,1.6755352595\O,-2.0046518534,-0.0867603285,- 0.0583289324\H,-2.4567639267,0.5995115544,0.4508386099\N,0.4000908583, 0.0096742,-0.0021934153\\Version=ES64L-G09RevD.01\State=1-A\HF=-289.39 47072\RMSD=4.788e-09\RMSF=3.955e-07\Dipole=0.5790984,0.3100325,0.52396 32\Quadrupole=0.9146527,-0.2967666,-0.6178862,-2.1037742,-2.2617594,0. 2386595\PG=C01 [X(C4H12N1O1)]\\@ The impersonal hand of government can never replace the helping hand of a neighbor. -- Hubert H. Humphrey Job cpu time: 0 days 0 hours 3 minutes 4.6 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 28 13:20:20 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Me3NCH2OH Frequency ------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4010854008,1.509150787,0.1187983336 H,0,0.3451153484,1.781660428,1.1739820411 H,0,1.3236754819,1.8974851034,-0.3127468276 H,0,-0.456362308,1.9033806731,-0.4245442381 C,0,0.4651824155,-0.3807626649,-1.4586021403 H,0,1.3525091679,0.0707191333,-1.9024826892 H,0,0.524236823,-1.4674517632,-1.5285638178 H,0,-0.4371129724,-0.023538507,-1.9521487311 C,0,1.5709275511,-0.5704538223,0.7421458978 H,0,1.5219694702,-0.2616340811,1.7871572038 H,0,1.5362465679,-1.6582625429,0.6709423079 H,0,2.4927451141,-0.2019702935,0.2916299978 C,0,-0.9050643349,-0.5662735374,0.6108998433 H,0,-0.8289412031,-1.6477100787,0.4729312973 H,0,-0.8735186007,-0.3158052597,1.6755352595 O,0,-2.0046518534,-0.0867603285,-0.0583289324 H,0,-2.4567639267,0.5995115544,0.4508386099 N,0,0.4000908583,0.0096742,-0.0021934153 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0912 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.09 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.089 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.5044 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0901 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0905 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0887 calculate D2E/DX2 analytically ! ! R8 R(5,18) 1.5092 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0908 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0907 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(9,18) 1.5038 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.0929 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0942 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.3736 calculate D2E/DX2 analytically ! ! R16 R(13,18) 1.5527 calculate D2E/DX2 analytically ! ! R17 R(16,17) 0.9668 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.71 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.5897 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 109.0657 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.8724 calculate D2E/DX2 analytically ! ! A5 A(3,1,18) 108.894 calculate D2E/DX2 analytically ! ! A6 A(4,1,18) 108.6749 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 110.0303 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 110.7403 calculate D2E/DX2 analytically ! ! A9 A(6,5,18) 108.7183 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 110.0444 calculate D2E/DX2 analytically ! ! A11 A(7,5,18) 108.7856 calculate D2E/DX2 analytically ! ! A12 A(8,5,18) 108.4713 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 110.0894 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 109.7651 calculate D2E/DX2 analytically ! ! A15 A(10,9,18) 109.2708 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 109.6953 calculate D2E/DX2 analytically ! ! A17 A(11,9,18) 109.1282 calculate D2E/DX2 analytically ! ! A18 A(12,9,18) 108.8688 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 110.3256 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 109.8578 calculate D2E/DX2 analytically ! ! A21 A(14,13,18) 104.99 calculate D2E/DX2 analytically ! ! A22 A(15,13,16) 114.659 calculate D2E/DX2 analytically ! ! A23 A(15,13,18) 105.9648 calculate D2E/DX2 analytically ! ! A24 A(16,13,18) 110.5486 calculate D2E/DX2 analytically ! ! A25 A(13,16,17) 111.4423 calculate D2E/DX2 analytically ! ! A26 A(1,18,5) 109.5995 calculate D2E/DX2 analytically ! ! A27 A(1,18,9) 110.1328 calculate D2E/DX2 analytically ! ! A28 A(1,18,13) 109.7867 calculate D2E/DX2 analytically ! ! A29 A(5,18,9) 110.1369 calculate D2E/DX2 analytically ! ! A30 A(5,18,13) 108.7426 calculate D2E/DX2 analytically ! ! A31 A(9,18,13) 108.4154 calculate D2E/DX2 analytically ! ! D1 D(2,1,18,5) 179.5136 calculate D2E/DX2 analytically ! ! D2 D(2,1,18,9) -59.1705 calculate D2E/DX2 analytically ! ! D3 D(2,1,18,13) 60.1348 calculate D2E/DX2 analytically ! ! D4 D(3,1,18,5) -60.7874 calculate D2E/DX2 analytically ! ! D5 D(3,1,18,9) 60.5285 calculate D2E/DX2 analytically ! ! D6 D(3,1,18,13) 179.8338 calculate D2E/DX2 analytically ! ! D7 D(4,1,18,5) 58.8779 calculate D2E/DX2 analytically ! ! D8 D(4,1,18,9) -179.8061 calculate D2E/DX2 analytically ! ! D9 D(4,1,18,13) -60.5009 calculate D2E/DX2 analytically ! ! D10 D(6,5,18,1) 56.8212 calculate D2E/DX2 analytically ! ! D11 D(6,5,18,9) -64.4923 calculate D2E/DX2 analytically ! ! D12 D(6,5,18,13) 176.8398 calculate D2E/DX2 analytically ! ! D13 D(7,5,18,1) 176.6393 calculate D2E/DX2 analytically ! ! D14 D(7,5,18,9) 55.3258 calculate D2E/DX2 analytically ! ! D15 D(7,5,18,13) -63.3421 calculate D2E/DX2 analytically ! ! D16 D(8,5,18,1) -63.6698 calculate D2E/DX2 analytically ! ! D17 D(8,5,18,9) 175.0167 calculate D2E/DX2 analytically ! ! D18 D(8,5,18,13) 56.3488 calculate D2E/DX2 analytically ! ! D19 D(10,9,18,1) 57.759 calculate D2E/DX2 analytically ! ! D20 D(10,9,18,5) 178.7537 calculate D2E/DX2 analytically ! ! D21 D(10,9,18,13) -62.378 calculate D2E/DX2 analytically ! ! D22 D(11,9,18,1) 178.1833 calculate D2E/DX2 analytically ! ! D23 D(11,9,18,5) -60.822 calculate D2E/DX2 analytically ! ! D24 D(11,9,18,13) 58.0462 calculate D2E/DX2 analytically ! ! D25 D(12,9,18,1) -62.1135 calculate D2E/DX2 analytically ! ! D26 D(12,9,18,5) 58.8813 calculate D2E/DX2 analytically ! ! D27 D(12,9,18,13) 177.7495 calculate D2E/DX2 analytically ! ! D28 D(14,13,16,17) 140.6883 calculate D2E/DX2 analytically ! ! D29 D(15,13,16,17) 15.7863 calculate D2E/DX2 analytically ! ! D30 D(18,13,16,17) -103.9032 calculate D2E/DX2 analytically ! ! D31 D(14,13,18,1) 179.4268 calculate D2E/DX2 analytically ! ! D32 D(14,13,18,5) 59.5244 calculate D2E/DX2 analytically ! ! D33 D(14,13,18,9) -60.2205 calculate D2E/DX2 analytically ! ! D34 D(15,13,18,1) -63.7899 calculate D2E/DX2 analytically ! ! D35 D(15,13,18,5) 176.3077 calculate D2E/DX2 analytically ! ! D36 D(15,13,18,9) 56.5628 calculate D2E/DX2 analytically ! ! D37 D(16,13,18,1) 61.0077 calculate D2E/DX2 analytically ! ! D38 D(16,13,18,5) -58.8947 calculate D2E/DX2 analytically ! ! D39 D(16,13,18,9) -178.6396 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401085 1.509151 0.118798 2 1 0 0.345115 1.781660 1.173982 3 1 0 1.323675 1.897485 -0.312747 4 1 0 -0.456362 1.903381 -0.424544 5 6 0 0.465182 -0.380763 -1.458602 6 1 0 1.352509 0.070719 -1.902483 7 1 0 0.524237 -1.467452 -1.528564 8 1 0 -0.437113 -0.023539 -1.952149 9 6 0 1.570928 -0.570454 0.742146 10 1 0 1.521969 -0.261634 1.787157 11 1 0 1.536247 -1.658263 0.670942 12 1 0 2.492745 -0.201970 0.291630 13 6 0 -0.905064 -0.566274 0.610900 14 1 0 -0.828941 -1.647710 0.472931 15 1 0 -0.873519 -0.315805 1.675535 16 8 0 -2.004652 -0.086760 -0.058329 17 1 0 -2.456764 0.599512 0.450839 18 7 0 0.400091 0.009674 -0.002193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091241 0.000000 3 H 1.090049 1.783636 0.000000 4 H 1.088970 1.792336 1.783555 0.000000 5 C 2.462534 3.408957 2.690801 2.671298 0.000000 6 H 2.657042 3.661529 2.421810 2.969001 1.090053 7 H 3.404281 4.229961 3.666076 3.680074 1.090539 8 H 2.709342 3.693686 3.078692 2.459057 1.088731 9 C 2.466140 2.687292 2.695302 3.404545 2.470212 10 H 2.678709 2.436395 3.018396 3.673242 3.415544 11 H 3.409686 3.674903 3.695426 4.225622 2.704467 12 H 2.707923 3.053793 2.477843 3.693595 2.684453 13 C 2.501115 2.718971 3.448262 2.715266 2.488941 14 H 3.406486 3.691946 4.221310 3.681647 2.647779 15 H 2.716341 2.477092 3.698592 3.083689 3.408688 16 O 2.892383 3.245149 3.883262 2.547936 2.854345 17 H 3.017449 3.125850 4.069339 2.543222 3.625558 18 N 1.504350 2.127521 2.124449 2.120853 1.509240 6 7 8 9 10 6 H 0.000000 7 H 1.786567 0.000000 8 H 1.792791 1.785638 0.000000 9 C 2.729994 2.656368 3.404492 0.000000 10 H 3.708452 3.666534 4.228132 1.090786 0.000000 11 H 3.105745 2.428662 3.667026 1.090688 1.787935 12 H 2.487695 2.964722 3.694651 1.090180 1.783975 13 C 3.437948 2.726230 2.661345 2.479471 2.714200 14 H 3.654356 2.422719 2.944907 2.644301 3.029056 15 H 4.231644 3.680525 3.665510 2.628950 2.398699 16 O 3.833567 3.234684 2.459213 3.695874 3.984151 17 H 4.508692 4.132401 3.200239 4.204281 4.284582 18 N 2.126482 2.127703 2.122343 1.503811 2.129318 11 12 13 14 15 11 H 0.000000 12 H 1.783131 0.000000 13 C 2.675078 3.432165 0.000000 14 H 2.373485 3.627207 1.092856 0.000000 15 H 2.935705 3.641412 1.094156 1.795053 0.000000 16 O 3.942007 4.512463 1.373642 2.025117 2.082837 17 H 4.592398 5.016509 1.947420 2.774941 2.200989 18 N 2.127434 2.123753 1.552749 2.117354 2.131383 16 17 18 16 O 0.000000 17 H 0.966761 0.000000 18 N 2.407330 2.952078 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401086 1.509151 -0.118798 2 1 0 -0.345116 1.781661 -1.173982 3 1 0 -1.323676 1.897485 0.312747 4 1 0 0.456362 1.903381 0.424544 5 6 0 -0.465182 -0.380763 1.458602 6 1 0 -1.352509 0.070719 1.902483 7 1 0 -0.524236 -1.467452 1.528564 8 1 0 0.437113 -0.023538 1.952149 9 6 0 -1.570927 -0.570454 -0.742146 10 1 0 -1.521969 -0.261634 -1.787157 11 1 0 -1.536246 -1.658263 -0.670942 12 1 0 -2.492745 -0.201971 -0.291630 13 6 0 0.905065 -0.566273 -0.610900 14 1 0 0.828942 -1.647710 -0.472931 15 1 0 0.873519 -0.315805 -1.675535 16 8 0 2.004652 -0.086759 0.058329 17 1 0 2.456764 0.599513 -0.450839 18 7 0 -0.400091 0.009674 0.002193 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528466 2.6803023 2.6737186 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9050641302 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 on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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=65942971. 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) = -289.394707236 A.U. after 1 cycles NFock= 1 Conv=0.68D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 150 NOA= 25 NOB= 25 NVA= 125 NVB= 125 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=65862020. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.48D-15 1.75D-09 XBig12= 2.99D+01 1.34D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.48D-15 1.75D-09 XBig12= 1.55D+00 2.21D-01. 54 vectors produced by pass 2 Test12= 5.48D-15 1.75D-09 XBig12= 1.23D-02 2.33D-02. 54 vectors produced by pass 3 Test12= 5.48D-15 1.75D-09 XBig12= 1.78D-05 4.84D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.41D-08 1.52D-05. 15 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 6.98D-12 3.36D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 3.21D-15 7.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 288 with 57 vectors. Isotropic polarizability for W= 0.000000 51.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35129 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40421 -1.24405 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58369 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52929 -0.48763 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06443 -0.06156 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01878 -0.01196 Alpha virt. eigenvalues -- 0.00022 0.00603 0.01063 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07487 0.29050 0.29677 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33229 0.37271 0.42198 0.43042 Alpha virt. eigenvalues -- 0.46484 0.53798 0.54790 0.56262 0.58442 Alpha virt. eigenvalues -- 0.59619 0.62401 0.64450 0.66459 0.66780 Alpha virt. eigenvalues -- 0.68397 0.69452 0.70825 0.72209 0.73161 Alpha virt. eigenvalues -- 0.74012 0.74217 0.75662 0.77514 0.78095 Alpha virt. eigenvalues -- 0.83374 0.89919 0.99082 1.03816 1.06080 Alpha virt. eigenvalues -- 1.19257 1.26021 1.26823 1.27808 1.30643 Alpha virt. eigenvalues -- 1.31473 1.42939 1.43197 1.55179 1.60222 Alpha virt. eigenvalues -- 1.60797 1.62963 1.63727 1.64975 1.65623 Alpha virt. eigenvalues -- 1.68970 1.69919 1.72330 1.82401 1.82524 Alpha virt. eigenvalues -- 1.83683 1.85775 1.86329 1.87875 1.89287 Alpha virt. eigenvalues -- 1.90826 1.91288 1.91722 1.93149 1.93501 Alpha virt. eigenvalues -- 2.05323 2.11109 2.11932 2.14372 2.20433 Alpha virt. eigenvalues -- 2.22421 2.23116 2.27104 2.39914 2.40659 Alpha virt. eigenvalues -- 2.41754 2.44844 2.45107 2.46127 2.47686 Alpha virt. eigenvalues -- 2.48938 2.50536 2.53003 2.63701 2.66908 Alpha virt. eigenvalues -- 2.68468 2.70200 2.73456 2.74438 2.74780 Alpha virt. eigenvalues -- 2.76838 2.81848 2.97622 3.03966 3.04954 Alpha virt. eigenvalues -- 3.06833 3.21018 3.22187 3.22353 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28286 3.31122 3.33349 3.79755 Alpha virt. eigenvalues -- 3.98781 4.31199 4.33469 4.34012 4.34738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942799 0.387539 0.392160 0.386633 -0.046607 -0.003240 2 H 0.387539 0.514767 -0.023187 -0.023882 0.003936 0.000049 3 H 0.392160 -0.023187 0.493681 -0.021882 -0.003365 0.003395 4 H 0.386633 -0.023882 -0.021882 0.498280 -0.002799 -0.000539 5 C -0.046607 0.003936 -0.003365 -0.002799 4.938281 0.391114 6 H -0.003240 0.000049 0.003395 -0.000539 0.391114 0.505070 7 H 0.003874 -0.000202 0.000018 0.000042 0.389072 -0.024009 8 H -0.003006 0.000014 -0.000307 0.003211 0.389122 -0.022301 9 C -0.042114 -0.003162 -0.002642 0.004100 -0.043568 -0.003290 10 H -0.003090 0.003267 -0.000388 0.000036 0.003939 -0.000009 11 H 0.004072 0.000004 0.000011 -0.000187 -0.003422 -0.000320 12 H -0.003453 -0.000342 0.002948 -0.000054 -0.002435 0.003097 13 C -0.033159 -0.002091 0.003679 -0.003738 -0.039804 0.003543 14 H 0.004593 -0.000034 -0.000144 0.000225 -0.004801 -0.000042 15 H -0.005391 0.003612 -0.000040 0.000187 0.004341 -0.000158 16 O -0.000086 -0.000482 0.000204 0.010585 -0.004475 0.000073 17 H 0.001972 -0.000044 -0.000018 0.000198 0.000025 -0.000005 18 N 0.225054 -0.030478 -0.028515 -0.032504 0.234241 -0.029292 7 8 9 10 11 12 1 C 0.003874 -0.003006 -0.042114 -0.003090 0.004072 -0.003453 2 H -0.000202 0.000014 -0.003162 0.003267 0.000004 -0.000342 3 H 0.000018 -0.000307 -0.002642 -0.000388 0.000011 0.002948 4 H 0.000042 0.003211 0.004100 0.000036 -0.000187 -0.000054 5 C 0.389072 0.389122 -0.043568 0.003939 -0.003422 -0.002435 6 H -0.024009 -0.022301 -0.003290 -0.000009 -0.000320 0.003097 7 H 0.506170 -0.021558 -0.002715 0.000042 0.003256 -0.000520 8 H -0.021558 0.474006 0.003707 -0.000182 0.000017 0.000007 9 C -0.002715 0.003707 4.920458 0.389137 0.389734 0.391297 10 H 0.000042 -0.000182 0.389137 0.506252 -0.023641 -0.023206 11 H 0.003256 0.000017 0.389734 -0.023641 0.501421 -0.023139 12 H -0.000520 0.000007 0.391297 -0.023206 -0.023139 0.496933 13 C -0.002217 -0.005796 -0.035587 -0.003344 -0.002557 0.002799 14 H 0.003717 -0.000241 -0.000503 -0.000398 0.004629 -0.000247 15 H -0.000023 0.000336 0.000324 0.003941 -0.000733 -0.000068 16 O -0.000240 0.011014 0.002112 0.000026 0.000045 -0.000081 17 H 0.000003 -0.000288 -0.000083 -0.000013 0.000004 0.000003 18 N -0.030275 -0.028623 0.232368 -0.029723 -0.029920 -0.027542 13 14 15 16 17 18 1 C -0.033159 0.004593 -0.005391 -0.000086 0.001972 0.225054 2 H -0.002091 -0.000034 0.003612 -0.000482 -0.000044 -0.030478 3 H 0.003679 -0.000144 -0.000040 0.000204 -0.000018 -0.028515 4 H -0.003738 0.000225 0.000187 0.010585 0.000198 -0.032504 5 C -0.039804 -0.004801 0.004341 -0.004475 0.000025 0.234241 6 H 0.003543 -0.000042 -0.000158 0.000073 -0.000005 -0.029292 7 H -0.002217 0.003717 -0.000023 -0.000240 0.000003 -0.030275 8 H -0.005796 -0.000241 0.000336 0.011014 -0.000288 -0.028623 9 C -0.035587 -0.000503 0.000324 0.002112 -0.000083 0.232368 10 H -0.003344 -0.000398 0.003941 0.000026 -0.000013 -0.029723 11 H -0.002557 0.004629 -0.000733 0.000045 0.000004 -0.029920 12 H 0.002799 -0.000247 -0.000068 -0.000081 0.000003 -0.027542 13 C 4.733962 0.402651 0.386352 0.274764 -0.025486 0.165878 14 H 0.402651 0.530543 -0.033450 -0.037692 0.005453 -0.048969 15 H 0.386352 -0.033450 0.556291 -0.025108 -0.011227 -0.039510 16 O 0.274764 -0.037692 -0.025108 8.022593 0.297590 -0.062572 17 H -0.025486 0.005453 -0.011227 0.297590 0.377019 0.000484 18 N 0.165878 -0.048969 -0.039510 -0.062572 0.000484 6.962883 Mulliken charges: 1 1 C -0.208549 2 H 0.170717 3 H 0.184393 4 H 0.182088 5 C -0.202795 6 H 0.176863 7 H 0.175562 8 H 0.200867 9 C -0.199573 10 H 0.177351 11 H 0.180728 12 H 0.184003 13 C 0.180153 14 H 0.174711 15 H 0.160323 16 O -0.488272 17 H 0.354413 18 N -0.402985 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328649 5 C 0.350497 9 C 0.342511 13 C 0.515188 16 O -0.133859 18 N -0.402985 APT charges: 1 1 C 0.165996 2 H 0.040955 3 H 0.055082 4 H 0.061145 5 C 0.172453 6 H 0.048826 7 H 0.047179 8 H 0.076050 9 C 0.181505 10 H 0.046043 11 H 0.050270 12 H 0.053744 13 C 0.702384 14 H 0.009821 15 H -0.001567 16 O -0.576554 17 H 0.311719 18 N -0.445049 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.323177 5 C 0.344509 9 C 0.331561 13 C 0.710638 16 O -0.264836 18 N -0.445049 Electronic spatial extent (au): = 608.4846 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4719 Y= 0.7880 Z= -1.3318 Tot= 2.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4178 YY= -30.0472 ZZ= -30.4791 XY= 2.8296 XZ= -3.0421 YZ= -0.3210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2302 YY= -0.3992 ZZ= -0.8311 XY= 2.8296 XZ= -3.0421 YZ= -0.3210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8217 YYY= 1.2217 ZZZ= 0.5296 XYY= 1.6879 XXY= 7.7563 XXZ= -7.8367 XZZ= 0.7810 YZZ= -0.3529 YYZ= -0.6177 XYZ= -1.4768 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2896 YYYY= -175.1765 ZZZZ= -176.0187 XXXY= 22.9164 XXXZ= -16.2124 YYYX= 1.3378 YYYZ= -0.9415 ZZZX= -1.9345 ZZZY= -3.3398 XXYY= -82.0812 XXZZ= -82.6880 YYZZ= -62.6005 XXYZ= 1.0195 YYXZ= -1.2742 ZZXY= 1.5992 N-N= 2.849050641302D+02 E-N=-1.231896228443D+03 KE= 2.866401940772D+02 Exact polarizability: 53.741 1.469 50.346 -0.263 -0.353 49.982 Approx polarizability: 71.845 1.918 68.334 0.506 -0.623 68.195 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 --- -8.4396 -5.0322 -1.1285 -0.0006 0.0011 0.0012 Low frequencies --- 131.1059 213.4644 255.7141 Diagonal vibrational polarizability: 22.9775517 20.6779800 9.5712021 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 -- 131.1056 213.4640 255.7140 Red. masses -- 2.1486 1.1243 2.6301 Frc consts -- 0.0218 0.0302 0.1013 IR Inten -- 5.0740 3.3552 28.7407 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 -0.04 -0.04 0.01 -0.02 0.11 -0.04 -0.09 2 1 -0.33 0.03 -0.05 0.22 0.00 -0.01 -0.17 -0.08 -0.11 3 1 -0.03 0.00 0.16 -0.17 -0.03 -0.27 0.27 0.06 0.17 4 1 -0.01 0.08 -0.21 -0.20 0.07 0.19 0.31 -0.12 -0.35 5 6 0.10 0.04 -0.02 0.04 0.02 0.00 0.11 -0.08 -0.06 6 1 0.00 -0.15 -0.03 0.20 0.27 0.09 0.20 0.00 0.05 7 1 0.34 0.02 -0.01 -0.25 0.04 0.00 0.00 -0.08 -0.11 8 1 0.02 0.23 -0.03 0.18 -0.22 -0.10 0.20 -0.19 -0.14 9 6 0.00 -0.04 0.04 0.00 -0.02 0.01 -0.09 0.04 0.04 10 1 0.03 -0.20 -0.01 -0.22 0.27 0.09 -0.28 0.19 0.08 11 1 -0.04 -0.03 0.20 0.23 -0.03 -0.28 -0.06 0.03 -0.12 12 1 0.00 0.06 -0.04 0.00 -0.33 0.26 -0.02 -0.05 0.26 13 6 0.00 0.10 -0.09 0.00 0.02 -0.02 -0.01 -0.02 0.00 14 1 -0.09 0.07 -0.38 -0.02 0.02 -0.07 0.04 -0.02 -0.01 15 1 0.10 0.38 -0.03 0.02 0.08 -0.01 0.10 -0.02 -0.01 16 8 -0.01 -0.16 0.12 0.00 -0.05 0.03 -0.14 0.14 0.15 17 1 0.11 -0.09 0.32 -0.03 0.05 0.13 0.20 -0.26 -0.07 18 7 0.00 0.04 -0.03 0.00 0.01 -0.01 0.01 -0.04 -0.06 4 5 6 A A A Frequencies -- 267.8940 287.1897 342.0589 Red. masses -- 1.0716 1.1480 1.5440 Frc consts -- 0.0453 0.0558 0.1064 IR Inten -- 1.4513 0.0212 50.9845 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.05 -0.01 -0.02 -0.05 0.03 0.07 2 1 0.17 -0.02 0.00 0.48 -0.03 -0.01 0.08 0.11 0.10 3 1 -0.07 -0.02 -0.17 -0.13 -0.01 -0.41 -0.14 -0.07 -0.03 4 1 -0.09 0.00 0.13 -0.18 0.01 0.32 -0.14 0.04 0.21 5 6 0.04 -0.03 -0.01 0.04 -0.02 -0.01 0.09 0.04 0.01 6 1 0.22 0.22 0.10 -0.15 -0.33 -0.08 0.13 0.07 0.07 7 1 -0.28 -0.01 -0.03 0.41 -0.04 -0.01 0.09 0.04 0.04 8 1 0.20 -0.30 -0.10 -0.12 0.28 0.06 0.14 0.05 -0.08 9 6 -0.02 0.00 0.01 -0.04 0.02 0.04 0.08 -0.02 -0.08 10 1 0.19 -0.33 -0.08 -0.07 0.01 0.03 0.20 -0.07 -0.09 11 1 -0.27 0.02 0.36 -0.08 0.02 0.05 0.08 -0.02 -0.03 12 1 0.00 0.35 -0.23 -0.01 0.07 0.07 0.02 -0.01 -0.21 13 6 0.01 0.02 -0.02 -0.01 0.00 -0.02 -0.07 -0.04 0.01 14 1 0.03 0.01 -0.06 0.01 -0.01 -0.04 -0.14 -0.04 0.06 15 1 0.02 0.07 -0.01 0.00 0.02 -0.01 -0.04 -0.11 0.00 16 8 -0.01 0.02 0.02 -0.04 0.02 0.02 -0.08 0.01 0.01 17 1 -0.08 0.13 0.10 -0.04 0.03 0.04 0.38 -0.59 -0.38 18 7 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.02 0.00 7 8 9 A A A Frequencies -- 355.2664 392.8473 433.6004 Red. masses -- 2.1966 1.6667 2.5018 Frc consts -- 0.1633 0.1515 0.2771 IR Inten -- 4.3504 27.6885 3.6228 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.05 0.07 -0.04 0.06 -0.03 -0.04 0.17 2 1 0.27 0.03 0.06 0.01 0.03 0.07 -0.02 0.28 0.25 3 1 0.21 0.13 0.02 0.14 0.02 0.16 -0.04 -0.19 0.27 4 1 0.21 -0.17 0.10 0.13 -0.14 0.03 -0.06 -0.16 0.30 5 6 -0.12 0.04 0.02 0.10 0.09 0.04 -0.02 0.15 -0.12 6 1 -0.13 0.15 -0.10 0.12 0.09 0.08 -0.02 0.25 -0.22 7 1 -0.24 0.05 0.06 0.18 0.09 0.17 -0.05 0.16 0.10 8 1 -0.15 -0.01 0.10 0.13 0.20 -0.11 -0.04 0.23 -0.14 9 6 0.05 -0.15 0.05 0.03 -0.03 -0.11 -0.13 -0.03 0.03 10 1 -0.01 -0.24 0.02 0.12 0.04 -0.08 -0.29 -0.09 0.01 11 1 0.20 -0.14 0.15 0.07 -0.03 -0.18 -0.19 -0.03 0.10 12 1 0.01 -0.24 0.04 -0.04 -0.10 -0.18 -0.03 0.06 0.18 13 6 -0.05 0.11 -0.11 -0.06 -0.03 -0.01 0.12 -0.07 -0.04 14 1 -0.03 0.07 -0.36 0.01 -0.03 0.01 0.13 -0.06 0.05 15 1 -0.07 0.35 -0.05 -0.06 -0.04 -0.01 0.20 -0.15 -0.06 16 8 -0.06 0.02 -0.01 -0.09 -0.01 0.00 0.05 0.02 0.03 17 1 0.17 -0.18 -0.07 -0.49 0.49 0.31 0.10 -0.03 0.01 18 7 0.00 0.00 0.01 -0.03 -0.03 0.00 0.01 -0.05 -0.13 10 11 12 A A A Frequencies -- 448.7446 551.8073 736.4923 Red. masses -- 2.1529 3.0585 4.1974 Frc consts -- 0.2554 0.5487 1.3414 IR Inten -- 6.3094 2.2737 21.8449 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.17 0.02 0.06 0.01 -0.01 -0.01 0.26 -0.02 2 1 0.05 0.25 0.04 0.22 -0.03 -0.01 -0.01 0.24 -0.03 3 1 0.06 0.18 0.07 0.15 0.30 -0.07 -0.02 0.25 -0.03 4 1 0.06 0.07 0.06 0.15 -0.22 0.02 -0.01 0.26 -0.02 5 6 0.02 -0.07 -0.14 0.05 -0.01 0.04 -0.02 -0.07 0.26 6 1 0.03 -0.18 -0.01 0.14 -0.10 0.29 -0.03 -0.07 0.24 7 1 0.05 -0.08 -0.34 0.20 -0.02 0.03 -0.03 -0.07 0.23 8 1 0.03 -0.16 -0.09 0.16 0.05 -0.19 -0.02 -0.06 0.26 9 6 0.02 -0.11 0.06 -0.20 -0.10 -0.13 -0.09 -0.05 -0.06 10 1 -0.09 -0.30 0.00 -0.10 -0.08 -0.12 -0.03 -0.06 -0.07 11 1 0.22 -0.09 0.26 -0.12 -0.10 -0.13 -0.02 -0.05 -0.07 12 1 -0.02 -0.20 0.06 -0.26 -0.15 -0.20 -0.17 -0.12 -0.15 13 6 -0.04 -0.05 0.08 0.02 0.11 0.10 0.22 -0.19 -0.21 14 1 -0.11 0.00 0.34 -0.01 0.11 0.08 0.22 -0.18 -0.15 15 1 0.02 -0.31 0.01 0.00 0.15 0.12 0.26 -0.17 -0.21 16 8 -0.02 -0.03 0.00 0.18 -0.01 0.00 -0.07 0.03 0.02 17 1 -0.23 0.18 0.10 0.27 -0.17 -0.14 0.04 0.01 0.10 18 7 -0.02 0.12 -0.06 -0.20 0.02 0.02 -0.03 0.01 0.01 13 14 15 A A A Frequencies -- 838.5677 931.4318 982.3592 Red. masses -- 3.2723 2.4738 2.3497 Frc consts -- 1.3557 1.2645 1.3360 IR Inten -- 96.0483 22.4446 11.8509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.13 0.03 -0.01 -0.18 -0.02 -0.05 0.10 -0.06 2 1 0.10 -0.26 0.00 0.03 0.09 0.05 0.12 0.36 0.01 3 1 0.07 0.25 -0.07 0.03 -0.17 0.06 0.07 0.20 0.09 4 1 0.06 -0.29 -0.02 -0.01 -0.28 0.07 0.07 -0.38 0.10 5 6 -0.03 0.05 -0.12 -0.01 -0.03 0.19 -0.05 -0.07 0.06 6 1 0.06 -0.10 0.23 -0.04 -0.08 0.17 0.07 0.06 0.16 7 1 0.10 0.04 -0.21 0.00 -0.04 -0.04 0.10 -0.06 0.36 8 1 0.07 0.03 -0.29 0.01 -0.08 0.20 0.08 0.16 -0.34 9 6 0.12 0.10 0.12 0.02 0.04 -0.03 0.17 0.05 0.07 10 1 0.32 0.06 0.12 -0.24 -0.18 -0.11 -0.06 0.07 0.06 11 1 0.32 0.10 0.09 0.20 0.07 0.21 -0.10 0.03 0.03 12 1 -0.13 -0.14 -0.18 0.04 -0.04 0.09 0.30 0.18 0.22 13 6 0.17 -0.09 -0.11 -0.01 0.09 -0.05 -0.05 0.01 0.03 14 1 0.06 -0.06 0.01 -0.17 0.16 0.40 0.03 -0.01 -0.07 15 1 0.10 -0.04 -0.09 0.16 -0.38 -0.17 0.01 0.05 0.04 16 8 -0.04 0.01 0.00 -0.01 -0.02 0.00 0.04 0.00 0.01 17 1 0.12 -0.04 0.07 0.15 0.00 0.17 -0.04 0.00 -0.07 18 7 -0.23 0.08 0.09 0.00 0.15 -0.15 -0.11 -0.13 -0.14 16 17 18 A A A Frequencies -- 1032.7191 1075.1431 1122.2289 Red. masses -- 1.2959 1.1952 1.4485 Frc consts -- 0.8143 0.8140 1.0748 IR Inten -- 20.0714 0.3300 37.8834 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.03 0.04 0.01 0.07 0.01 0.00 0.01 2 1 -0.09 0.18 0.02 -0.09 -0.37 -0.04 -0.01 -0.05 0.00 3 1 -0.03 -0.29 0.06 -0.07 -0.02 -0.15 0.00 0.01 0.00 4 1 -0.08 0.05 0.08 -0.01 0.37 -0.13 0.00 0.07 -0.01 5 6 -0.03 0.03 0.04 -0.04 -0.06 -0.02 -0.07 0.06 -0.01 6 1 0.01 -0.13 0.27 0.09 0.15 0.03 0.04 -0.16 0.45 7 1 0.08 0.01 -0.20 0.08 -0.04 0.39 0.17 0.03 -0.26 8 1 0.06 -0.07 -0.06 0.03 0.20 -0.33 0.10 -0.09 -0.21 9 6 0.00 0.04 -0.02 0.00 0.06 -0.05 0.04 -0.07 -0.06 10 1 -0.14 -0.14 -0.08 -0.26 -0.23 -0.14 -0.29 0.07 -0.04 11 1 0.18 0.06 0.15 0.23 0.08 0.26 -0.35 -0.08 -0.02 12 1 -0.03 -0.10 0.04 0.01 -0.12 0.12 0.34 0.25 0.28 13 6 0.00 -0.09 0.06 0.00 0.01 0.00 0.07 0.03 0.03 14 1 0.02 -0.16 -0.43 0.00 0.01 0.04 0.10 0.03 0.09 15 1 0.00 0.40 0.18 0.00 -0.03 -0.01 -0.11 0.02 0.03 16 8 0.02 0.02 0.01 0.00 0.00 0.00 -0.07 -0.02 -0.05 17 1 -0.28 0.00 -0.29 0.03 0.00 0.03 0.16 -0.02 0.18 18 7 0.00 0.05 -0.03 0.00 -0.01 0.00 0.02 0.01 0.04 19 20 21 A A A Frequencies -- 1132.5304 1183.9052 1219.1773 Red. masses -- 1.2687 3.3465 1.2609 Frc consts -- 0.9587 2.7636 1.1043 IR Inten -- 6.7725 90.6713 8.2021 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.05 0.01 0.00 -0.06 0.05 -0.02 0.03 2 1 0.18 -0.30 0.00 -0.02 0.32 0.01 -0.10 -0.13 0.00 3 1 0.06 0.51 -0.09 0.05 -0.12 0.12 -0.04 -0.11 -0.08 4 1 0.12 -0.23 -0.12 -0.07 -0.07 0.12 -0.03 0.25 -0.04 5 6 0.05 -0.01 0.01 0.05 -0.07 -0.02 -0.04 -0.02 0.01 6 1 -0.03 0.05 -0.21 0.04 0.16 -0.27 0.04 0.04 0.12 7 1 -0.10 0.00 0.02 -0.10 -0.04 0.32 0.07 -0.02 0.09 8 1 -0.06 -0.01 0.22 -0.09 0.12 0.11 0.02 0.07 -0.17 9 6 0.02 -0.01 -0.06 -0.04 0.04 0.02 0.00 -0.07 0.06 10 1 -0.25 -0.04 -0.08 0.07 -0.07 -0.01 0.22 0.22 0.15 11 1 -0.10 -0.01 0.08 0.16 0.05 0.03 -0.22 -0.10 -0.25 12 1 0.18 0.09 0.18 -0.16 -0.12 -0.09 0.01 0.15 -0.11 13 6 0.03 -0.03 0.03 0.22 0.11 0.22 0.02 0.04 0.00 14 1 -0.17 -0.04 -0.15 0.14 0.09 0.10 -0.34 0.07 0.01 15 1 0.18 0.14 0.07 0.27 0.34 0.28 0.47 -0.02 -0.03 16 8 -0.01 0.00 0.00 -0.19 -0.08 -0.15 -0.01 -0.01 0.01 17 1 -0.26 -0.01 -0.23 0.04 -0.12 0.04 -0.30 -0.03 -0.29 18 7 0.02 0.05 0.00 -0.01 -0.01 -0.01 -0.01 0.05 -0.05 22 23 24 A A A Frequencies -- 1275.8675 1289.2720 1329.5581 Red. masses -- 2.0434 1.8706 1.7317 Frc consts -- 1.9598 1.8320 1.8036 IR Inten -- 5.9990 1.5424 19.4054 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 0.09 0.09 -0.02 -0.04 0.00 0.04 -0.06 2 1 -0.16 -0.36 -0.03 -0.22 0.20 0.00 0.01 0.15 -0.02 3 1 -0.13 -0.05 -0.22 -0.02 -0.34 0.03 0.04 -0.10 0.14 4 1 0.05 0.35 -0.12 -0.14 0.20 0.15 -0.05 -0.10 0.13 5 6 0.07 0.09 0.06 0.09 -0.04 -0.02 -0.01 0.05 -0.04 6 1 -0.18 -0.24 -0.09 -0.02 0.08 -0.35 -0.02 -0.12 0.11 7 1 -0.16 0.07 -0.43 -0.24 -0.01 0.17 0.02 0.04 -0.09 8 1 0.04 -0.23 0.33 -0.12 0.11 0.24 0.02 -0.12 0.05 9 6 0.05 0.04 0.03 0.08 -0.04 -0.05 0.00 0.06 -0.05 10 1 -0.02 -0.06 -0.01 -0.28 0.11 -0.02 -0.10 -0.16 -0.12 11 1 0.03 0.03 0.01 -0.28 -0.04 0.09 0.09 0.07 0.22 12 1 0.01 -0.03 0.01 0.26 0.15 0.18 0.02 -0.17 0.16 13 6 0.00 0.04 0.04 0.01 -0.03 -0.04 0.01 0.09 -0.06 14 1 0.21 0.02 0.02 -0.13 0.00 0.05 -0.25 0.14 0.16 15 1 0.15 0.00 0.03 -0.13 0.05 -0.01 0.47 -0.24 -0.15 16 8 -0.01 -0.02 -0.02 0.02 0.01 0.02 0.00 -0.02 0.03 17 1 0.03 -0.03 0.00 0.01 0.01 0.00 -0.33 -0.07 -0.34 18 7 -0.12 -0.13 -0.12 -0.16 0.07 0.07 0.00 -0.13 0.13 25 26 27 A A A Frequencies -- 1397.1417 1432.9915 1444.7678 Red. masses -- 1.1764 1.1980 1.1431 Frc consts -- 1.3529 1.4495 1.4058 IR Inten -- 17.2054 3.0384 6.6468 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.08 0.00 2 1 -0.01 0.04 0.02 0.03 -0.06 -0.02 0.02 0.39 0.11 3 1 0.02 0.07 -0.03 -0.02 -0.10 0.06 0.18 0.41 -0.03 4 1 -0.01 0.04 -0.02 0.02 -0.08 0.02 -0.17 0.41 -0.08 5 6 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 0.06 6 1 0.03 0.05 0.01 0.00 0.09 -0.09 -0.14 0.09 -0.33 7 1 0.00 -0.01 0.00 0.02 -0.02 -0.06 -0.01 -0.03 -0.34 8 1 -0.03 0.05 0.01 0.01 0.07 -0.07 0.17 0.10 -0.34 9 6 0.00 -0.01 0.00 -0.02 -0.03 -0.03 -0.01 0.00 -0.01 10 1 -0.02 0.05 0.02 0.12 0.17 0.04 0.04 0.00 0.00 11 1 0.05 -0.01 -0.02 0.12 -0.01 0.16 0.05 0.01 0.04 12 1 0.02 0.10 -0.04 0.13 0.13 0.14 0.02 0.00 0.05 13 6 0.03 0.06 -0.04 -0.09 0.00 0.02 0.00 0.00 0.00 14 1 0.62 0.06 0.18 0.59 -0.09 -0.23 -0.06 0.00 0.00 15 1 -0.38 -0.08 -0.07 0.58 -0.17 -0.04 0.04 -0.01 0.00 16 8 -0.01 -0.05 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 17 1 -0.40 -0.15 -0.43 0.10 0.00 0.08 0.03 0.00 0.01 18 7 0.00 0.03 -0.01 -0.02 0.05 0.04 0.00 -0.03 0.02 28 29 30 A A A Frequencies -- 1451.9224 1486.1104 1495.8819 Red. masses -- 1.1446 1.0445 1.0607 Frc consts -- 1.4216 1.3591 1.3984 IR Inten -- 9.2225 0.1090 5.2986 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.02 -0.01 0.02 -0.02 -0.02 0.01 2 1 -0.02 0.18 0.06 -0.31 0.18 0.05 0.21 0.13 0.06 3 1 0.07 0.20 -0.06 -0.13 0.08 -0.37 0.02 0.01 0.05 4 1 -0.07 0.21 -0.06 0.10 -0.14 -0.02 0.03 0.17 -0.20 5 6 0.01 0.02 -0.05 -0.03 -0.03 0.00 -0.02 0.01 -0.02 6 1 0.08 -0.14 0.28 0.22 0.41 0.03 0.02 0.04 0.02 7 1 -0.02 0.03 0.28 0.34 -0.05 -0.20 0.21 0.01 0.15 8 1 -0.12 -0.13 0.29 -0.15 0.02 0.21 0.00 -0.23 0.14 9 6 -0.06 -0.03 -0.03 0.00 0.02 -0.02 0.05 -0.01 -0.01 10 1 0.37 0.19 0.06 0.22 -0.08 -0.03 -0.23 0.44 0.11 11 1 0.37 0.01 0.20 -0.24 0.01 0.04 -0.22 0.02 0.45 12 1 0.21 0.22 0.29 0.00 -0.28 0.21 -0.20 -0.23 -0.31 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 14 1 -0.10 0.00 0.02 0.01 0.00 -0.02 0.03 -0.01 -0.10 15 1 -0.06 0.04 0.01 0.00 -0.02 0.00 0.01 -0.10 -0.01 16 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.03 0.01 0.02 0.00 0.00 0.01 0.01 0.00 0.00 18 7 -0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 31 32 33 A A A Frequencies -- 1501.2788 1503.6266 1513.5474 Red. masses -- 1.1031 1.0842 1.0897 Frc consts -- 1.4648 1.4442 1.4707 IR Inten -- 3.4422 1.2052 25.6369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 0.02 -0.03 -0.02 0.01 -0.02 0.02 2 1 0.28 0.17 0.07 -0.30 -0.02 -0.03 -0.20 0.26 0.07 3 1 0.08 0.06 0.11 0.18 0.34 0.01 -0.13 0.06 -0.36 4 1 -0.02 0.28 -0.21 -0.26 0.09 0.34 0.14 -0.13 -0.12 5 6 0.02 -0.02 -0.04 -0.02 0.02 -0.03 0.01 0.03 -0.01 6 1 0.19 -0.06 0.37 0.02 0.04 0.01 -0.19 -0.36 -0.01 7 1 -0.27 0.01 -0.01 0.27 0.02 0.22 -0.19 0.04 0.30 8 1 -0.24 0.31 0.20 0.01 -0.32 0.18 0.14 -0.13 -0.16 9 6 0.03 0.03 0.03 0.02 0.01 0.03 0.01 0.01 0.00 10 1 -0.07 -0.29 -0.07 -0.28 -0.19 -0.05 0.00 -0.02 -0.01 11 1 -0.23 -0.01 -0.26 0.04 -0.01 -0.27 -0.17 0.00 0.01 12 1 -0.05 -0.15 -0.01 -0.04 0.14 -0.21 -0.05 -0.14 0.00 13 6 -0.04 0.00 0.00 -0.03 0.00 0.01 -0.04 -0.03 -0.03 14 1 0.15 -0.02 -0.04 0.13 -0.03 -0.06 0.18 0.01 0.32 15 1 0.17 -0.03 -0.01 0.14 -0.04 0.00 0.20 0.31 0.05 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 0.03 0.00 0.03 0.05 0.00 0.03 0.01 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.02 34 35 36 A A A Frequencies -- 1521.4106 1530.2258 1540.4670 Red. masses -- 1.0549 1.0763 1.0730 Frc consts -- 1.4387 1.4849 1.5003 IR Inten -- 32.9419 17.1907 51.1039 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.02 0.01 0.00 0.01 0.01 -0.02 2 1 0.06 -0.23 -0.07 0.34 -0.05 0.00 -0.20 -0.22 -0.08 3 1 0.17 0.06 0.28 0.02 -0.17 0.23 0.14 0.19 0.11 4 1 -0.19 0.12 0.20 0.03 0.14 -0.16 -0.20 -0.02 0.33 5 6 0.00 0.01 0.00 -0.02 0.00 0.01 0.01 -0.02 0.01 6 1 -0.12 -0.13 -0.09 0.04 0.25 -0.14 0.13 0.05 0.19 7 1 0.01 0.02 0.18 0.36 -0.02 -0.04 -0.17 -0.02 -0.22 8 1 0.11 -0.17 -0.07 0.02 -0.22 0.10 -0.14 0.32 0.03 9 6 0.00 0.03 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 10 1 0.40 -0.08 -0.02 0.03 -0.11 -0.03 -0.03 0.27 0.07 11 1 -0.39 0.00 0.04 0.06 0.00 -0.11 -0.03 0.01 0.29 12 1 0.00 -0.41 0.34 0.07 0.08 0.07 -0.08 -0.09 -0.11 13 6 0.00 0.00 0.01 -0.03 -0.04 -0.05 -0.03 -0.03 -0.03 14 1 0.09 -0.01 -0.05 0.06 0.03 0.46 0.03 0.02 0.34 15 1 -0.09 -0.04 -0.01 0.12 0.45 0.08 0.09 0.33 0.06 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.02 -0.03 0.00 0.00 -0.01 0.03 0.00 0.01 18 7 0.00 0.03 -0.03 -0.02 0.00 0.00 0.03 -0.02 -0.02 37 38 39 A A A Frequencies -- 3074.3326 3085.3323 3088.5902 Red. masses -- 1.0558 1.0316 1.0312 Frc consts -- 5.8792 5.7858 5.7958 IR Inten -- 8.9899 1.8120 2.2423 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.03 -0.01 2 1 0.00 0.01 -0.05 0.02 0.07 -0.28 -0.03 -0.12 0.49 3 1 -0.03 0.01 0.02 -0.20 0.08 0.10 0.37 -0.15 -0.17 4 1 0.03 0.01 0.02 0.17 0.07 0.11 -0.31 -0.14 -0.20 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 6 1 -0.02 0.01 0.01 -0.06 0.03 0.03 -0.27 0.14 0.13 7 1 0.00 -0.04 0.00 0.00 -0.09 0.00 -0.02 -0.34 0.02 8 1 0.02 0.01 0.01 0.05 0.02 0.02 0.23 0.09 0.12 9 6 0.01 0.00 0.01 -0.03 -0.02 -0.02 -0.01 -0.01 -0.01 10 1 0.01 0.04 -0.12 -0.03 -0.15 0.50 -0.01 -0.05 0.15 11 1 0.01 -0.12 0.01 -0.02 0.51 -0.04 -0.01 0.18 -0.01 12 1 -0.08 0.04 0.05 0.41 -0.17 -0.21 0.13 -0.05 -0.07 13 6 -0.01 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.04 0.58 -0.09 0.01 0.08 -0.01 0.00 0.06 -0.01 15 1 0.02 -0.19 0.75 0.00 -0.03 0.11 0.00 -0.01 0.06 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 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 40 41 42 A A A Frequencies -- 3094.6772 3146.6789 3181.9252 Red. masses -- 1.0330 1.1152 1.1084 Frc consts -- 5.8286 6.5058 6.6121 IR Inten -- 1.2571 4.2649 0.0201 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.03 -0.01 -0.06 2 1 -0.02 -0.07 0.30 0.00 0.00 0.02 -0.02 -0.12 0.50 3 1 0.21 -0.08 -0.10 -0.03 0.01 0.01 -0.44 0.18 0.20 4 1 -0.18 -0.08 -0.12 0.01 0.00 0.00 0.11 0.04 0.05 5 6 -0.01 -0.01 0.03 0.00 0.00 0.00 -0.01 0.02 0.01 6 1 0.39 -0.21 -0.19 0.03 -0.01 -0.02 0.13 -0.07 -0.06 7 1 0.03 0.51 -0.03 0.00 -0.02 0.00 -0.01 -0.16 0.01 8 1 -0.34 -0.14 -0.18 -0.01 0.00 -0.01 -0.02 0.00 -0.01 9 6 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.03 0.05 10 1 -0.01 -0.06 0.19 0.00 -0.02 0.05 0.03 0.14 -0.47 11 1 -0.01 0.18 -0.01 0.00 -0.05 0.00 -0.02 0.33 -0.02 12 1 0.15 -0.06 -0.07 0.00 0.00 0.00 0.15 -0.07 -0.07 13 6 0.00 0.00 -0.01 0.00 -0.08 0.06 0.00 0.00 0.00 14 1 0.00 0.08 -0.01 0.05 0.78 -0.11 0.00 0.00 0.00 15 1 0.00 -0.03 0.12 -0.01 0.14 -0.58 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 -0.01 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 43 44 45 A A A Frequencies -- 3184.4627 3186.2427 3189.6285 Red. masses -- 1.1086 1.1087 1.1082 Frc consts -- 6.6234 6.6316 6.6428 IR Inten -- 1.1429 0.4899 0.8740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.05 -0.01 0.00 0.02 0.01 0.00 -0.03 2 1 0.02 0.10 -0.39 0.01 0.04 -0.15 -0.01 -0.05 0.19 3 1 0.33 -0.13 -0.15 0.12 -0.05 -0.05 -0.15 0.06 0.07 4 1 -0.08 -0.03 -0.04 -0.03 -0.01 -0.02 0.08 0.03 0.04 5 6 0.00 0.01 0.00 0.02 -0.05 -0.01 0.03 -0.07 -0.02 6 1 0.09 -0.04 -0.04 -0.32 0.16 0.15 -0.43 0.21 0.21 7 1 -0.01 -0.09 0.00 0.03 0.41 -0.02 0.04 0.56 -0.03 8 1 -0.02 -0.01 -0.01 0.04 0.01 0.01 0.08 0.02 0.04 9 6 0.02 -0.07 0.03 -0.05 0.02 0.06 0.03 -0.04 -0.02 10 1 0.03 0.12 -0.42 0.02 0.13 -0.42 0.00 -0.04 0.10 11 1 -0.03 0.64 -0.04 0.00 -0.14 0.02 -0.01 0.32 -0.03 12 1 -0.18 0.07 0.10 0.54 -0.22 -0.27 -0.38 0.15 0.19 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.05 -0.01 0.00 0.03 0.00 0.00 0.03 0.00 15 1 0.00 0.01 -0.04 0.00 0.01 -0.03 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 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 -- 3198.9875 3206.1872 3824.7044 Red. masses -- 1.1082 1.1083 1.0678 Frc consts -- 6.6817 6.7125 9.2031 IR Inten -- 0.1528 0.3598 105.1371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.04 -0.02 0.00 -0.01 0.00 0.00 0.00 2 1 -0.02 -0.06 0.23 0.00 -0.01 0.05 0.00 0.00 0.00 3 1 0.38 -0.16 -0.19 0.10 -0.04 -0.05 0.00 0.00 0.00 4 1 0.64 0.29 0.41 0.16 0.07 0.10 0.00 0.00 0.00 5 6 0.02 0.01 0.00 -0.09 -0.03 -0.02 0.00 0.00 0.00 6 1 -0.06 0.04 0.03 0.33 -0.18 -0.17 0.00 0.00 0.00 7 1 0.00 -0.09 0.01 0.00 0.26 -0.01 0.00 0.00 0.00 8 1 -0.17 -0.07 -0.09 0.69 0.28 0.37 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.04 -0.03 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.47 -0.71 0.52 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 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 7 and mass 14.00307 Molecular mass: 90.09189 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 396.39842 673.33496 674.99295 X 0.99972 0.01433 -0.01857 Y -0.02113 0.89395 -0.44768 Z 0.01018 0.44795 0.89400 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21850 0.12863 0.12832 Rotational constants (GHZ): 4.55285 2.68030 2.67372 Zero-point vibrational energy 443276.6 (Joules/Mol) 105.94566 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 188.63 307.13 367.91 385.44 413.20 (Kelvin) 492.15 511.15 565.22 623.85 645.64 793.93 1059.65 1206.51 1340.12 1413.39 1485.85 1546.89 1614.64 1629.46 1703.37 1754.12 1835.69 1854.97 1912.94 2010.17 2061.75 2078.70 2088.99 2138.18 2152.24 2160.00 2163.38 2177.65 2188.97 2201.65 2216.39 4423.27 4439.10 4443.79 4452.54 4527.36 4578.07 4581.73 4584.29 4589.16 4602.62 4612.98 5502.89 Zero-point correction= 0.168835 (Hartree/Particle) Thermal correction to Energy= 0.176525 Thermal correction to Enthalpy= 0.177469 Thermal correction to Gibbs Free Energy= 0.138222 Sum of electronic and zero-point Energies= -289.225872 Sum of electronic and thermal Energies= -289.218182 Sum of electronic and thermal Enthalpies= -289.217238 Sum of electronic and thermal Free Energies= -289.256485 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.771 28.604 82.602 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.691 Vibrational 108.993 22.643 16.505 Vibration 1 0.612 1.922 2.930 Vibration 2 0.644 1.820 2.014 Vibration 3 0.666 1.753 1.691 Vibration 4 0.673 1.732 1.610 Vibration 5 0.684 1.698 1.490 Vibration 6 0.721 1.591 1.203 Vibration 7 0.731 1.564 1.143 Vibration 8 0.760 1.485 0.989 Vibration 9 0.794 1.397 0.847 Vibration 10 0.808 1.364 0.800 Vibration 11 0.907 1.136 0.540 Q Log10(Q) Ln(Q) Total Bot 0.264519D-63 -63.577543 -146.392702 Total V=0 0.120523D+15 14.081071 32.422864 Vib (Bot) 0.517960D-76 -76.285704 -175.654325 Vib (Bot) 1 0.155454D+01 0.191601 0.441178 Vib (Bot) 2 0.929143D+00 -0.031917 -0.073493 Vib (Bot) 3 0.761156D+00 -0.118526 -0.272916 Vib (Bot) 4 0.722182D+00 -0.141353 -0.325477 Vib (Bot) 5 0.666895D+00 -0.175943 -0.405123 Vib (Bot) 6 0.542137D+00 -0.265891 -0.612236 Vib (Bot) 7 0.517543D+00 -0.286053 -0.658662 Vib (Bot) 8 0.456067D+00 -0.340972 -0.785117 Vib (Bot) 9 0.400711D+00 -0.397169 -0.914516 Vib (Bot) 10 0.382538D+00 -0.417325 -0.960927 Vib (Bot) 11 0.283904D+00 -0.546829 -1.259120 Vib (V=0) 0.235999D+02 1.372910 3.161242 Vib (V=0) 1 0.213297D+01 0.328985 0.757515 Vib (V=0) 2 0.155513D+01 0.191768 0.441561 Vib (V=0) 3 0.141069D+01 0.149432 0.344080 Vib (V=0) 4 0.137838D+01 0.139368 0.320907 Vib (V=0) 5 0.133352D+01 0.124998 0.287819 Vib (V=0) 6 0.123750D+01 0.092547 0.213097 Vib (V=0) 7 0.121962D+01 0.086224 0.198538 Vib (V=0) 8 0.117675D+01 0.070686 0.162760 Vib (V=0) 9 0.114076D+01 0.057193 0.131692 Vib (V=0) 10 0.112955D+01 0.052906 0.121821 Vib (V=0) 11 0.107498D+01 0.031400 0.072302 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.151942D+06 5.181678 11.931254 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000390 -0.000000036 0.000000327 2 1 -0.000000701 -0.000000145 0.000000264 3 1 -0.000000325 0.000000299 0.000000555 4 1 -0.000000284 -0.000000118 0.000000034 5 6 0.000000561 0.000000363 0.000000162 6 1 0.000000549 0.000000495 0.000000304 7 1 0.000000773 0.000000276 -0.000000150 8 1 0.000000587 0.000000078 -0.000000195 9 6 -0.000000277 0.000000288 0.000000203 10 1 -0.000000431 0.000000075 0.000000327 11 1 0.000000190 0.000000228 0.000000126 12 1 0.000000018 0.000000498 0.000000630 13 6 -0.000000524 -0.000000384 -0.000000214 14 1 0.000000264 -0.000000196 -0.000000581 15 1 -0.000000369 -0.000000479 -0.000000401 16 8 0.000000264 -0.000000602 -0.000000562 17 1 -0.000000282 -0.000000674 -0.000000686 18 7 0.000000375 0.000000033 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000773 RMS 0.000000391 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000322 RMS 0.000000056 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 --- 0.00169 0.00323 0.00369 0.00412 0.00541 Eigenvalues --- 0.04628 0.04756 0.04793 0.04875 0.04928 Eigenvalues --- 0.04933 0.05089 0.05150 0.05249 0.05542 Eigenvalues --- 0.07392 0.09343 0.12524 0.12619 0.13040 Eigenvalues --- 0.13383 0.14023 0.15145 0.16695 0.17049 Eigenvalues --- 0.17157 0.17623 0.18087 0.19284 0.19454 Eigenvalues --- 0.22425 0.28779 0.29070 0.30051 0.32439 Eigenvalues --- 0.33917 0.34364 0.34890 0.35012 0.35042 Eigenvalues --- 0.35120 0.35276 0.35369 0.35598 0.35780 Eigenvalues --- 0.35975 0.46455 0.52572 Angle between quadratic step and forces= 59.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06215 0.00000 0.00000 0.00000 0.00000 2.06215 R2 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R3 2.05785 0.00000 0.00000 0.00000 0.00000 2.05785 R4 2.84281 0.00000 0.00000 0.00000 0.00000 2.84281 R5 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R6 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R7 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R8 2.85205 0.00000 0.00000 0.00000 0.00000 2.85205 R9 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R10 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R11 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R12 2.84179 0.00000 0.00000 0.00000 0.00000 2.84179 R13 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R14 2.06766 0.00000 0.00000 0.00000 0.00000 2.06766 R15 2.59581 0.00000 0.00000 0.00000 0.00000 2.59581 R16 2.93427 0.00000 0.00000 0.00000 0.00000 2.93427 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A2 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A3 1.90356 0.00000 0.00000 0.00000 0.00000 1.90356 A4 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A5 1.90056 0.00000 0.00000 0.00000 0.00000 1.90056 A6 1.89673 0.00000 0.00000 0.00000 0.00000 1.89673 A7 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A8 1.93278 0.00000 0.00000 0.00000 0.00000 1.93278 A9 1.89749 0.00000 0.00000 0.00000 0.00000 1.89749 A10 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A11 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A12 1.89318 0.00000 0.00000 0.00000 0.00000 1.89318 A13 1.92142 0.00000 0.00000 0.00000 0.00000 1.92142 A14 1.91576 0.00000 0.00000 0.00000 0.00000 1.91576 A15 1.90714 0.00000 0.00000 0.00000 0.00000 1.90714 A16 1.91454 0.00000 0.00000 0.00000 0.00000 1.91454 A17 1.90465 0.00000 0.00000 0.00000 0.00000 1.90465 A18 1.90012 0.00000 0.00000 0.00000 0.00000 1.90012 A19 1.92554 0.00000 0.00000 0.00000 0.00000 1.92554 A20 1.91738 0.00000 0.00000 0.00000 0.00000 1.91738 A21 1.83242 0.00000 0.00000 0.00000 0.00000 1.83242 A22 2.00118 0.00000 0.00000 0.00000 0.00000 2.00118 A23 1.84944 0.00000 0.00000 0.00000 0.00000 1.84943 A24 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A25 1.94504 0.00000 0.00000 0.00000 0.00000 1.94504 A26 1.91287 0.00000 0.00000 0.00000 0.00000 1.91287 A27 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A28 1.91614 0.00000 0.00000 0.00000 0.00000 1.91614 A29 1.92225 0.00000 0.00000 0.00000 0.00000 1.92225 A30 1.89792 0.00000 0.00000 0.00000 0.00000 1.89792 A31 1.89221 0.00000 0.00000 0.00000 0.00000 1.89221 D1 3.13310 0.00000 0.00000 0.00000 0.00000 3.13310 D2 -1.03272 0.00000 0.00000 0.00000 0.00000 -1.03272 D3 1.04955 0.00000 0.00000 0.00000 0.00000 1.04955 D4 -1.06094 0.00000 0.00000 0.00000 0.00000 -1.06094 D5 1.05642 0.00000 0.00000 0.00000 0.00000 1.05642 D6 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D7 1.02761 0.00000 0.00000 0.00000 0.00000 1.02761 D8 -3.13821 0.00000 0.00000 0.00000 0.00000 -3.13821 D9 -1.05594 0.00000 0.00000 0.00000 0.00000 -1.05594 D10 0.99172 0.00000 0.00000 0.00000 0.00000 0.99172 D11 -1.12560 0.00000 0.00000 0.00000 0.00000 -1.12560 D12 3.08644 0.00000 0.00000 0.00000 0.00000 3.08644 D13 3.08294 0.00000 0.00000 0.00000 0.00000 3.08294 D14 0.96562 0.00000 0.00000 0.00000 0.00000 0.96562 D15 -1.10553 0.00000 0.00000 0.00000 0.00000 -1.10553 D16 -1.11125 0.00000 0.00000 0.00000 0.00000 -1.11125 D17 3.05462 0.00000 0.00000 0.00000 0.00000 3.05462 D18 0.98347 0.00000 0.00000 0.00000 0.00000 0.98347 D19 1.00808 0.00000 0.00000 0.00000 0.00000 1.00809 D20 3.11984 0.00000 0.00000 0.00000 0.00000 3.11984 D21 -1.08870 0.00000 0.00000 0.00000 0.00000 -1.08870 D22 3.10988 0.00000 0.00000 0.00000 0.00000 3.10989 D23 -1.06154 0.00000 0.00000 0.00000 0.00000 -1.06154 D24 1.01310 0.00000 0.00000 0.00000 0.00000 1.01310 D25 -1.08408 0.00000 0.00000 0.00000 0.00000 -1.08408 D26 1.02767 0.00000 0.00000 0.00000 0.00000 1.02767 D27 3.10231 0.00000 0.00000 0.00000 0.00000 3.10232 D28 2.45547 0.00000 0.00000 0.00000 0.00000 2.45547 D29 0.27552 0.00000 0.00000 0.00000 0.00000 0.27552 D30 -1.81345 0.00000 0.00000 0.00000 0.00000 -1.81345 D31 3.13159 0.00000 0.00000 0.00000 0.00000 3.13159 D32 1.03890 0.00000 0.00000 0.00000 0.00000 1.03890 D33 -1.05105 0.00000 0.00000 0.00000 0.00000 -1.05105 D34 -1.11334 0.00000 0.00000 0.00000 0.00000 -1.11334 D35 3.07715 0.00000 0.00000 0.00000 0.00000 3.07715 D36 0.98721 0.00000 0.00000 0.00000 0.00000 0.98721 D37 1.06478 0.00000 0.00000 0.00000 0.00000 1.06479 D38 -1.02791 0.00000 0.00000 0.00000 0.00000 -1.02791 D39 -3.11785 0.00000 0.00000 0.00000 0.00000 -3.11785 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-9.431666D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0912 -DE/DX = 0.0 ! ! R2 R(1,3) 1.09 -DE/DX = 0.0 ! ! R3 R(1,4) 1.089 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5044 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0901 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0887 -DE/DX = 0.0 ! ! R8 R(5,18) 1.5092 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0908 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0907 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,18) 1.5038 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0929 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0942 -DE/DX = 0.0 ! ! R15 R(13,16) 1.3736 -DE/DX = 0.0 ! ! R16 R(13,18) 1.5527 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.71 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.5897 -DE/DX = 0.0 ! ! A3 A(2,1,18) 109.0657 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.8724 -DE/DX = 0.0 ! ! A5 A(3,1,18) 108.894 -DE/DX = 0.0 ! ! A6 A(4,1,18) 108.6749 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0303 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.7403 -DE/DX = 0.0 ! ! A9 A(6,5,18) 108.7183 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0444 -DE/DX = 0.0 ! ! A11 A(7,5,18) 108.7856 -DE/DX = 0.0 ! ! A12 A(8,5,18) 108.4713 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0894 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.7651 -DE/DX = 0.0 ! ! A15 A(10,9,18) 109.2708 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.6953 -DE/DX = 0.0 ! ! A17 A(11,9,18) 109.1282 -DE/DX = 0.0 ! ! A18 A(12,9,18) 108.8688 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.3256 -DE/DX = 0.0 ! ! A20 A(14,13,16) 109.8578 -DE/DX = 0.0 ! ! A21 A(14,13,18) 104.99 -DE/DX = 0.0 ! ! A22 A(15,13,16) 114.659 -DE/DX = 0.0 ! ! A23 A(15,13,18) 105.9648 -DE/DX = 0.0 ! ! A24 A(16,13,18) 110.5486 -DE/DX = 0.0 ! ! A25 A(13,16,17) 111.4423 -DE/DX = 0.0 ! ! A26 A(1,18,5) 109.5995 -DE/DX = 0.0 ! ! A27 A(1,18,9) 110.1328 -DE/DX = 0.0 ! ! A28 A(1,18,13) 109.7867 -DE/DX = 0.0 ! ! A29 A(5,18,9) 110.1369 -DE/DX = 0.0 ! ! A30 A(5,18,13) 108.7426 -DE/DX = 0.0 ! ! A31 A(9,18,13) 108.4154 -DE/DX = 0.0 ! ! D1 D(2,1,18,5) 179.5136 -DE/DX = 0.0 ! ! D2 D(2,1,18,9) -59.1705 -DE/DX = 0.0 ! ! D3 D(2,1,18,13) 60.1348 -DE/DX = 0.0 ! ! D4 D(3,1,18,5) -60.7874 -DE/DX = 0.0 ! ! D5 D(3,1,18,9) 60.5285 -DE/DX = 0.0 ! ! D6 D(3,1,18,13) 179.8338 -DE/DX = 0.0 ! ! D7 D(4,1,18,5) 58.8779 -DE/DX = 0.0 ! ! D8 D(4,1,18,9) -179.8061 -DE/DX = 0.0 ! ! D9 D(4,1,18,13) -60.5009 -DE/DX = 0.0 ! ! D10 D(6,5,18,1) 56.8212 -DE/DX = 0.0 ! ! D11 D(6,5,18,9) -64.4923 -DE/DX = 0.0 ! ! D12 D(6,5,18,13) 176.8398 -DE/DX = 0.0 ! ! D13 D(7,5,18,1) 176.6393 -DE/DX = 0.0 ! ! D14 D(7,5,18,9) 55.3258 -DE/DX = 0.0 ! ! D15 D(7,5,18,13) -63.3421 -DE/DX = 0.0 ! ! D16 D(8,5,18,1) -63.6698 -DE/DX = 0.0 ! ! D17 D(8,5,18,9) 175.0167 -DE/DX = 0.0 ! ! D18 D(8,5,18,13) 56.3488 -DE/DX = 0.0 ! ! D19 D(10,9,18,1) 57.759 -DE/DX = 0.0 ! ! D20 D(10,9,18,5) 178.7537 -DE/DX = 0.0 ! ! D21 D(10,9,18,13) -62.378 -DE/DX = 0.0 ! ! D22 D(11,9,18,1) 178.1833 -DE/DX = 0.0 ! ! D23 D(11,9,18,5) -60.822 -DE/DX = 0.0 ! ! D24 D(11,9,18,13) 58.0462 -DE/DX = 0.0 ! ! D25 D(12,9,18,1) -62.1135 -DE/DX = 0.0 ! ! D26 D(12,9,18,5) 58.8813 -DE/DX = 0.0 ! ! D27 D(12,9,18,13) 177.7495 -DE/DX = 0.0 ! ! D28 D(14,13,16,17) 140.6883 -DE/DX = 0.0 ! ! D29 D(15,13,16,17) 15.7863 -DE/DX = 0.0 ! ! D30 D(18,13,16,17) -103.9032 -DE/DX = 0.0 ! ! D31 D(14,13,18,1) 179.4268 -DE/DX = 0.0 ! ! D32 D(14,13,18,5) 59.5244 -DE/DX = 0.0 ! ! D33 D(14,13,18,9) -60.2205 -DE/DX = 0.0 ! ! D34 D(15,13,18,1) -63.7899 -DE/DX = 0.0 ! ! D35 D(15,13,18,5) 176.3077 -DE/DX = 0.0 ! ! D36 D(15,13,18,9) 56.5628 -DE/DX = 0.0 ! ! D37 D(16,13,18,1) 61.0077 -DE/DX = 0.0 ! ! D38 D(16,13,18,5) -58.8947 -DE/DX = 0.0 ! ! D39 D(16,13,18,9) -178.6396 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-15-2\Freq\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\ 28-Jan-2014\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq\\Me3NCH2OH Frequency\\1,1\C,0.4010854008,1.509150787,0 .1187983336\H,0.3451153484,1.781660428,1.1739820411\H,1.3236754819,1.8 974851034,-0.3127468276\H,-0.456362308,1.9033806731,-0.4245442381\C,0. 4651824155,-0.3807626649,-1.4586021403\H,1.3525091679,0.0707191333,-1. 9024826892\H,0.524236823,-1.4674517632,-1.5285638178\H,-0.4371129724,- 0.023538507,-1.9521487311\C,1.5709275511,-0.5704538223,0.7421458978\H, 1.5219694702,-0.2616340811,1.7871572038\H,1.5362465679,-1.6582625429,0 .6709423079\H,2.4927451141,-0.2019702935,0.2916299978\C,-0.9050643349, -0.5662735374,0.6108998433\H,-0.8289412031,-1.6477100787,0.4729312973\ 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THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 0 hours 20 minutes 44.6 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 28 13:25:33 2014.