Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87058/Gau-13593.inp" -scrdir="/home/scan-user-1/run/87058/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 13594. 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 30-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6405261.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 0.4147 -0.87383 -1.23546 H 1.32059 -1.47898 -1.2075 H -0.47204 -1.50372 -1.23607 H 0.4209 -0.23076 -2.11617 C 1.57509 0.9218 0.00001 H 1.54487 1.54465 -0.89458 H 1.54487 1.54464 0.8946 H 2.48299 0.31895 0. C 0.4147 -0.87384 1.23544 H 0.42091 -0.23079 2.11617 H -0.47204 -1.50374 1.23606 H 1.32059 -1.479 1.20748 C -0.87969 0.84177 0.00001 H -0.83247 1.4709 -0.89812 H -0.83247 1.47089 0.89814 O -1.93903 -0.05302 0. H -2.78247 0.42091 -0.00001 N 0.38559 -0.00217 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 estimate D2E/DX2 ! ! R2 R(1,3) 1.0877 estimate D2E/DX2 ! ! R3 R(1,4) 1.0905 estimate D2E/DX2 ! ! R4 R(1,18) 1.5123 estimate D2E/DX2 ! ! R5 R(5,6) 1.0905 estimate D2E/DX2 ! ! R6 R(5,7) 1.0905 estimate D2E/DX2 ! ! R7 R(5,8) 1.0898 estimate D2E/DX2 ! ! R8 R(5,18) 1.5062 estimate D2E/DX2 ! ! R9 R(9,10) 1.0905 estimate D2E/DX2 ! ! R10 R(9,11) 1.0877 estimate D2E/DX2 ! ! R11 R(9,12) 1.0898 estimate D2E/DX2 ! ! R12 R(9,18) 1.5123 estimate D2E/DX2 ! ! R13 R(13,14) 1.0976 estimate D2E/DX2 ! ! R14 R(13,15) 1.0976 estimate D2E/DX2 ! ! R15 R(13,16) 1.3867 estimate D2E/DX2 ! ! R16 R(13,18) 1.5209 estimate D2E/DX2 ! ! R17 R(16,17) 0.9675 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.8616 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0868 estimate D2E/DX2 ! ! A3 A(2,1,18) 108.3675 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.2229 estimate D2E/DX2 ! ! A5 A(3,1,18) 108.576 estimate D2E/DX2 ! ! A6 A(4,1,18) 108.6631 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.2427 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.8181 estimate D2E/DX2 ! ! A9 A(6,5,18) 109.1775 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.818 estimate D2E/DX2 ! ! A11 A(7,5,18) 109.1774 estimate D2E/DX2 ! ! A12 A(8,5,18) 108.5768 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.2229 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.0868 estimate D2E/DX2 ! ! A15 A(10,9,18) 108.6631 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.8616 estimate D2E/DX2 ! ! A17 A(11,9,18) 108.576 estimate D2E/DX2 ! ! A18 A(12,9,18) 108.3675 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.8271 estimate D2E/DX2 ! ! A20 A(14,13,16) 113.7493 estimate D2E/DX2 ! ! A21 A(14,13,18) 106.3962 estimate D2E/DX2 ! ! A22 A(15,13,16) 113.7493 estimate D2E/DX2 ! ! A23 A(15,13,18) 106.3962 estimate D2E/DX2 ! ! A24 A(16,13,18) 106.1103 estimate D2E/DX2 ! ! A25 A(13,16,17) 110.4818 estimate D2E/DX2 ! ! A26 A(1,18,5) 109.7782 estimate D2E/DX2 ! ! A27 A(1,18,9) 109.5606 estimate D2E/DX2 ! ! A28 A(1,18,13) 109.6243 estimate D2E/DX2 ! ! A29 A(5,18,9) 109.7782 estimate D2E/DX2 ! ! A30 A(5,18,13) 108.4578 estimate D2E/DX2 ! ! A31 A(9,18,13) 109.6243 estimate D2E/DX2 ! ! D1 D(2,1,18,5) 61.7683 estimate D2E/DX2 ! ! D2 D(2,1,18,9) -58.8546 estimate D2E/DX2 ! ! D3 D(2,1,18,13) -179.1918 estimate D2E/DX2 ! ! D4 D(3,1,18,5) -177.7386 estimate D2E/DX2 ! ! D5 D(3,1,18,9) 61.6386 estimate D2E/DX2 ! ! D6 D(3,1,18,13) -58.6987 estimate D2E/DX2 ! ! D7 D(4,1,18,5) -57.8428 estimate D2E/DX2 ! ! D8 D(4,1,18,9) -178.4656 estimate D2E/DX2 ! ! D9 D(4,1,18,13) 61.1971 estimate D2E/DX2 ! ! D10 D(6,5,18,1) 59.4622 estimate D2E/DX2 ! ! D11 D(6,5,18,9) 179.9532 estimate D2E/DX2 ! ! D12 D(6,5,18,13) -60.2923 estimate D2E/DX2 ! ! D13 D(7,5,18,1) -179.9531 estimate D2E/DX2 ! ! D14 D(7,5,18,9) -59.4621 estimate D2E/DX2 ! ! D15 D(7,5,18,13) 60.2924 estimate D2E/DX2 ! ! D16 D(8,5,18,1) -60.2456 estimate D2E/DX2 ! ! D17 D(8,5,18,9) 60.2455 estimate D2E/DX2 ! ! D18 D(8,5,18,13) 180.0 estimate D2E/DX2 ! ! D19 D(10,9,18,1) 178.4656 estimate D2E/DX2 ! ! D20 D(10,9,18,5) 57.8428 estimate D2E/DX2 ! ! D21 D(10,9,18,13) -61.1972 estimate D2E/DX2 ! ! D22 D(11,9,18,1) -61.6387 estimate D2E/DX2 ! ! D23 D(11,9,18,5) 177.7385 estimate D2E/DX2 ! ! D24 D(11,9,18,13) 58.6986 estimate D2E/DX2 ! ! D25 D(12,9,18,1) 58.8545 estimate D2E/DX2 ! ! D26 D(12,9,18,5) -61.7683 estimate D2E/DX2 ! ! D27 D(12,9,18,13) 179.1918 estimate D2E/DX2 ! ! D28 D(14,13,16,17) -63.3785 estimate D2E/DX2 ! ! D29 D(15,13,16,17) 63.38 estimate D2E/DX2 ! ! D30 D(18,13,16,17) -179.9993 estimate D2E/DX2 ! ! D31 D(14,13,18,1) -61.3141 estimate D2E/DX2 ! ! D32 D(14,13,18,5) 58.5366 estimate D2E/DX2 ! ! D33 D(14,13,18,9) 178.3874 estimate D2E/DX2 ! ! D34 D(15,13,18,1) -178.3873 estimate D2E/DX2 ! ! D35 D(15,13,18,5) -58.5365 estimate D2E/DX2 ! ! D36 D(15,13,18,9) 61.3142 estimate D2E/DX2 ! ! D37 D(16,13,18,1) 60.1493 estimate D2E/DX2 ! ! D38 D(16,13,18,5) 180.0 estimate D2E/DX2 ! ! D39 D(16,13,18,9) -60.1492 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 0.414701 -0.873825 -1.235456 2 1 0 1.320592 -1.478982 -1.207498 3 1 0 -0.472035 -1.503721 -1.236073 4 1 0 0.420903 -0.230763 -2.116172 5 6 0 1.575089 0.921798 0.000005 6 1 0 1.544870 1.544650 -0.894579 7 1 0 1.544871 1.544638 0.894599 8 1 0 2.482994 0.318946 0.000001 9 6 0 0.414702 -0.873841 1.235444 10 1 0 0.420906 -0.230789 2.116169 11 1 0 -0.472035 -1.503736 1.236055 12 1 0 1.320592 -1.478998 1.207477 13 6 0 -0.879685 0.841766 0.000006 14 1 0 -0.832472 1.470903 -0.898122 15 1 0 -0.832470 1.470892 0.898141 16 8 0 -1.939027 -0.053019 0.000001 17 1 0 -2.782469 0.420913 -0.000007 18 7 0 0.385588 -0.002169 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089787 0.000000 3 H 1.087690 1.793025 0.000000 4 H 1.090517 1.786947 1.786711 0.000000 5 C 2.469236 2.699366 3.406134 2.671843 0.000000 6 H 2.691189 3.048044 3.671116 2.430572 1.090476 7 H 3.415169 3.689362 4.230859 3.671525 1.090478 8 H 2.688288 2.458003 3.685402 3.005426 1.089827 9 C 2.470900 2.674845 2.700268 3.412758 2.469236 10 H 3.412759 3.662538 3.695298 4.232341 2.671843 11 H 2.700269 3.030689 2.472128 3.695298 3.406134 12 H 2.674845 2.414975 3.030686 3.662536 2.699366 13 C 2.478922 3.418356 2.682420 2.705560 2.456078 14 H 2.677122 3.665136 3.015380 2.439316 2.627641 15 H 3.406665 4.215584 3.678737 3.681393 2.627640 16 O 2.782106 3.757198 2.405095 3.174752 3.646818 17 H 3.663956 4.680037 3.251181 3.894153 4.386251 18 N 1.512278 2.124444 2.125571 2.128776 1.506196 6 7 8 9 10 6 H 0.000000 7 H 1.789178 0.000000 8 H 1.784012 1.784013 0.000000 9 C 3.415169 2.691189 2.688288 0.000000 10 H 3.671523 2.430570 3.005426 1.090519 0.000000 11 H 4.230859 3.671115 3.685403 1.087690 1.786712 12 H 3.689361 3.048043 2.458003 1.089786 1.786948 13 C 2.678207 2.678208 3.403080 2.478922 2.705560 14 H 2.378488 2.978430 3.622975 3.406666 3.681394 15 H 2.978428 2.378487 3.622973 2.677122 2.439316 16 O 3.935779 3.935779 4.437638 2.782105 3.174752 17 H 4.559485 4.559490 5.266450 3.663964 3.894166 18 N 2.129990 2.129990 2.121845 1.512277 2.128776 11 12 13 14 15 11 H 0.000000 12 H 1.793025 0.000000 13 C 2.682420 3.418355 0.000000 14 H 3.678737 4.215584 1.097577 0.000000 15 H 3.015379 3.665135 1.097577 1.796263 0.000000 16 O 2.405094 3.757197 1.386667 2.086487 2.086487 17 H 3.251189 4.680042 1.948770 2.389891 2.389900 18 N 2.125571 2.124443 1.520902 2.111927 2.111926 16 17 18 16 O 0.000000 17 H 0.967474 0.000000 18 N 2.325171 3.196183 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 -0.414701 -0.873825 1.235456 2 1 0 -1.320592 -1.478982 1.207498 3 1 0 0.472035 -1.503721 1.236073 4 1 0 -0.420903 -0.230763 2.116172 5 6 0 -1.575089 0.921798 -0.000005 6 1 0 -1.544870 1.544650 0.894579 7 1 0 -1.544871 1.544638 -0.894599 8 1 0 -2.482994 0.318946 -0.000001 9 6 0 -0.414702 -0.873841 -1.235444 10 1 0 -0.420906 -0.230789 -2.116169 11 1 0 0.472035 -1.503736 -1.236055 12 1 0 -1.320592 -1.478998 -1.207477 13 6 0 0.879685 0.841766 -0.000006 14 1 0 0.832472 1.470903 0.898122 15 1 0 0.832470 1.470892 -0.898141 16 8 0 1.939027 -0.053019 -0.000001 17 1 0 2.782469 0.420913 0.000007 18 7 0 -0.385588 -0.002169 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734154 2.7358194 2.7259091 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 286.0249303281 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= 4.61D-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) = -289.393219052 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 -- -19.34189 -14.64139 -10.46952 -10.41282 -10.40387 Alpha occ. eigenvalues -- -10.40386 -1.23886 -1.17384 -0.92216 -0.91706 Alpha occ. eigenvalues -- -0.90693 -0.79692 -0.73183 -0.69967 -0.69919 Alpha occ. eigenvalues -- -0.66103 -0.63920 -0.60272 -0.58960 -0.58422 Alpha occ. eigenvalues -- -0.57460 -0.57120 -0.57099 -0.54091 -0.46628 Alpha virt. eigenvalues -- -0.11993 -0.09179 -0.06443 -0.06433 -0.05991 Alpha virt. eigenvalues -- -0.04476 -0.02452 -0.01987 -0.01404 -0.00498 Alpha virt. eigenvalues -- -0.00467 0.00335 0.01531 0.02202 0.04011 Alpha virt. eigenvalues -- 0.05268 0.06476 0.29042 0.29934 0.30278 Alpha virt. eigenvalues -- 0.32441 0.33189 0.37565 0.42040 0.42701 Alpha virt. eigenvalues -- 0.47073 0.52043 0.55410 0.55676 0.57983 Alpha virt. eigenvalues -- 0.62192 0.62455 0.63978 0.67185 0.67428 Alpha virt. eigenvalues -- 0.69163 0.70030 0.71264 0.72179 0.72899 Alpha virt. eigenvalues -- 0.73568 0.74559 0.75321 0.78065 0.78476 Alpha virt. eigenvalues -- 0.84834 0.89321 1.00389 1.04521 1.13613 Alpha virt. eigenvalues -- 1.16079 1.24947 1.28006 1.29342 1.31149 Alpha virt. eigenvalues -- 1.31230 1.41965 1.44995 1.56040 1.62154 Alpha virt. eigenvalues -- 1.62395 1.63680 1.64524 1.65712 1.67054 Alpha virt. eigenvalues -- 1.68233 1.70871 1.76667 1.79019 1.82915 Alpha virt. eigenvalues -- 1.82931 1.84637 1.86854 1.86990 1.88236 Alpha virt. eigenvalues -- 1.91258 1.91983 1.92636 1.92947 1.93539 Alpha virt. eigenvalues -- 1.97072 2.09943 2.11727 2.15814 2.21488 Alpha virt. eigenvalues -- 2.23423 2.23955 2.35181 2.37440 2.40693 Alpha virt. eigenvalues -- 2.43394 2.45104 2.46872 2.46969 2.47493 Alpha virt. eigenvalues -- 2.49904 2.50755 2.54044 2.63360 2.67346 Alpha virt. eigenvalues -- 2.68969 2.70140 2.71338 2.74379 2.74611 Alpha virt. eigenvalues -- 2.75407 2.83452 2.98218 3.04609 3.05589 Alpha virt. eigenvalues -- 3.07432 3.21437 3.22078 3.23066 3.24389 Alpha virt. eigenvalues -- 3.24901 3.28046 3.31200 3.32485 3.83873 Alpha virt. eigenvalues -- 4.00485 4.32686 4.33581 4.34326 4.34532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939500 0.390355 0.390759 0.387622 -0.042128 -0.003441 2 H 0.390355 0.505810 -0.021765 -0.024496 -0.003228 -0.000392 3 H 0.390759 -0.021765 0.467675 -0.021473 0.003522 0.000012 4 H 0.387622 -0.024496 -0.021473 0.510639 -0.002980 0.003296 5 C -0.042128 -0.003228 0.003522 -0.002980 4.919857 0.389000 6 H -0.003441 -0.000392 0.000012 0.003296 0.389000 0.502753 7 H 0.004010 0.000021 -0.000179 0.000014 0.389000 -0.023731 8 H -0.003016 0.003155 0.000018 -0.000422 0.392238 -0.022780 9 C -0.046389 -0.003538 -0.002389 0.003830 -0.042128 0.004010 10 H 0.003830 0.000046 0.000030 -0.000202 -0.002980 0.000014 11 H -0.002389 -0.000407 0.002611 0.000030 0.003522 -0.000179 12 H -0.003538 0.003267 -0.000407 0.000046 -0.003228 0.000021 13 C -0.038959 0.003904 -0.005758 -0.002214 -0.041647 -0.003426 14 H -0.007941 -0.000082 -0.000192 0.004100 -0.001167 0.004545 15 H 0.005102 -0.000136 0.000275 -0.000080 -0.001167 -0.000774 16 O -0.002415 0.000195 0.010293 -0.000690 0.002133 0.000007 17 H 0.000177 0.000000 -0.000243 -0.000026 -0.000130 -0.000003 18 N 0.228409 -0.029382 -0.027521 -0.029483 0.240340 -0.028894 7 8 9 10 11 12 1 C 0.004010 -0.003016 -0.046389 0.003830 -0.002389 -0.003538 2 H 0.000021 0.003155 -0.003538 0.000046 -0.000407 0.003267 3 H -0.000179 0.000018 -0.002389 0.000030 0.002611 -0.000407 4 H 0.000014 -0.000422 0.003830 -0.000202 0.000030 0.000046 5 C 0.389000 0.392238 -0.042128 -0.002980 0.003522 -0.003228 6 H -0.023731 -0.022780 0.004010 0.000014 -0.000179 0.000021 7 H 0.502753 -0.022780 -0.003441 0.003296 0.000012 -0.000392 8 H -0.022780 0.493766 -0.003016 -0.000422 0.000018 0.003155 9 C -0.003441 -0.003016 4.939500 0.387622 0.390759 0.390355 10 H 0.003296 -0.000422 0.387622 0.510639 -0.021473 -0.024496 11 H 0.000012 0.000018 0.390759 -0.021473 0.467675 -0.021765 12 H -0.000392 0.003155 0.390355 -0.024496 -0.021765 0.505810 13 C -0.003426 0.003578 -0.038960 -0.002214 -0.005758 0.003904 14 H -0.000774 -0.000104 0.005102 -0.000080 0.000275 -0.000136 15 H 0.004545 -0.000104 -0.007941 0.004100 -0.000192 -0.000082 16 O 0.000007 -0.000078 -0.002415 -0.000690 0.010293 0.000195 17 H -0.000003 0.000004 0.000177 -0.000026 -0.000243 0.000000 18 N -0.028894 -0.028206 0.228409 -0.029483 -0.027521 -0.029382 13 14 15 16 17 18 1 C -0.038959 -0.007941 0.005102 -0.002415 0.000177 0.228409 2 H 0.003904 -0.000082 -0.000136 0.000195 0.000000 -0.029382 3 H -0.005758 -0.000192 0.000275 0.010293 -0.000243 -0.027521 4 H -0.002214 0.004100 -0.000080 -0.000690 -0.000026 -0.029483 5 C -0.041647 -0.001167 -0.001167 0.002133 -0.000130 0.240340 6 H -0.003426 0.004545 -0.000774 0.000007 -0.000003 -0.028894 7 H -0.003426 -0.000774 0.004545 0.000007 -0.000003 -0.028894 8 H 0.003578 -0.000104 -0.000104 -0.000078 0.000004 -0.028206 9 C -0.038960 0.005102 -0.007941 -0.002415 0.000177 0.228409 10 H -0.002214 -0.000080 0.004100 -0.000690 -0.000026 -0.029483 11 H -0.005758 0.000275 -0.000192 0.010293 -0.000243 -0.027521 12 H 0.003904 -0.000136 -0.000082 0.000195 0.000000 -0.029382 13 C 4.703081 0.385494 0.385495 0.251843 -0.019185 0.221570 14 H 0.385494 0.577872 -0.046735 -0.035976 -0.002098 -0.036488 15 H 0.385495 -0.046735 0.577872 -0.035977 -0.002098 -0.036488 16 O 0.251843 -0.035976 -0.035977 8.082740 0.299671 -0.060061 17 H -0.019185 -0.002098 -0.002098 0.299671 0.356671 0.004694 18 N 0.221570 -0.036488 -0.036488 -0.060061 0.004694 6.878199 Mulliken charges: 1 1 C -0.199548 2 H 0.176673 3 H 0.204733 4 H 0.172488 5 C -0.198826 6 H 0.179960 7 H 0.179960 8 H 0.184996 9 C -0.199548 10 H 0.172488 11 H 0.204733 12 H 0.176673 13 C 0.202679 14 H 0.154385 15 H 0.154385 16 O -0.519075 17 H 0.362663 18 N -0.409819 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354346 5 C 0.346091 9 C 0.354346 13 C 0.511448 16 O -0.156412 18 N -0.409819 Electronic spatial extent (au): = 601.2135 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8160 Y= 1.3514 Z= 0.0000 Tot= 1.5787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3898 YY= -30.3515 ZZ= -31.3130 XY= 3.2062 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2949 YY= -1.6667 ZZ= -2.6282 XY= 3.2062 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.7949 YYY= 0.1127 ZZZ= 0.0000 XYY= 0.8882 XXY= 9.3875 XXZ= 0.0001 XZZ= -0.5615 YZZ= -1.1625 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.4733 YYYY= -186.6346 ZZZZ= -177.3295 XXXY= 21.9662 XXXZ= 0.0004 YYYX= 0.4780 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= -0.0001 XXYY= -77.1478 XXZZ= -90.6028 YYZZ= -56.1541 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5375 N-N= 2.860249303281D+02 E-N=-1.234262614167D+03 KE= 2.866392286107D+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 0.000000208 -0.000000477 0.000000612 2 1 -0.000000051 0.000000237 0.000000003 3 1 0.000000192 0.000000033 -0.000000064 4 1 -0.000000016 0.000000322 -0.000000332 5 6 0.000000100 -0.000000267 0.000000892 6 1 -0.000000231 0.000000460 -0.000000569 7 1 -0.000000186 0.000000053 -0.000000170 8 1 -0.000000009 0.000000194 -0.000000049 9 6 -0.000000177 0.000000252 0.000000336 10 1 -0.000000017 -0.000000283 -0.000000337 11 1 0.000000328 0.000000108 0.000000022 12 1 0.000000260 -0.000000002 0.000000008 13 6 -0.000000072 0.000000133 -0.000000373 14 1 -0.000000117 -0.000000225 0.000000265 15 1 -0.000000211 -0.000000092 0.000000050 16 8 0.000000345 -0.000000440 0.000000103 17 1 -0.000000419 -0.000000046 -0.000000006 18 7 0.000000071 0.000000039 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000892 RMS 0.000000277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000666 RMS 0.000000130 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 0.00230 0.00230 0.00287 0.01868 Eigenvalues --- 0.04648 0.04726 0.04862 0.05705 0.05800 Eigenvalues --- 0.05875 0.05875 0.05886 0.05902 0.05902 Eigenvalues --- 0.06407 0.10508 0.13437 0.14302 0.14477 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22055 0.30280 0.31123 0.31123 0.31736 Eigenvalues --- 0.33951 0.33951 0.34753 0.34753 0.34758 Eigenvalues --- 0.34758 0.34833 0.34837 0.34837 0.35081 Eigenvalues --- 0.35081 0.47903 0.53896 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000103 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 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R2 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R3 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R4 2.85779 0.00000 0.00000 0.00000 0.00000 2.85779 R5 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R6 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R7 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R8 2.84630 0.00000 0.00000 0.00000 0.00000 2.84630 R9 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R10 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R11 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R12 2.85779 0.00000 0.00000 0.00000 0.00000 2.85779 R13 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R14 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R15 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R16 2.87409 0.00000 0.00000 0.00000 0.00000 2.87409 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.93490 0.00000 0.00000 0.00000 0.00000 1.93490 A2 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A3 1.89137 0.00000 0.00000 0.00000 0.00000 1.89137 A4 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A5 1.89501 0.00000 0.00000 0.00000 0.00000 1.89501 A6 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A7 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A8 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A9 1.90551 0.00000 0.00000 0.00000 0.00000 1.90551 A10 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A11 1.90551 0.00000 0.00000 0.00000 0.00000 1.90551 A12 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A13 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A14 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A15 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A16 1.93490 0.00000 0.00000 0.00000 0.00000 1.93490 A17 1.89501 0.00000 0.00000 0.00000 0.00000 1.89501 A18 1.89137 0.00000 0.00000 0.00000 0.00000 1.89137 A19 1.91684 0.00000 0.00000 0.00000 0.00000 1.91684 A20 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A21 1.85696 0.00000 0.00000 0.00000 0.00000 1.85696 A22 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A23 1.85696 0.00000 0.00000 0.00000 0.00000 1.85696 A24 1.85197 0.00000 0.00000 0.00000 0.00000 1.85197 A25 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A26 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A27 1.91219 0.00000 0.00000 0.00000 0.00000 1.91219 A28 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A29 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A30 1.89295 0.00000 0.00000 0.00000 0.00000 1.89295 A31 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 D1 1.07806 0.00000 0.00000 0.00000 0.00000 1.07806 D2 -1.02721 0.00000 0.00000 0.00000 0.00000 -1.02720 D3 -3.12749 0.00000 0.00000 0.00000 0.00000 -3.12749 D4 -3.10212 0.00000 0.00000 0.00000 0.00000 -3.10212 D5 1.07580 0.00000 0.00000 0.00000 0.00000 1.07580 D6 -1.02449 0.00000 0.00000 0.00000 0.00000 -1.02448 D7 -1.00955 0.00000 0.00000 0.00000 0.00000 -1.00955 D8 -3.11481 0.00000 0.00000 0.00000 0.00000 -3.11481 D9 1.06809 0.00000 0.00000 0.00000 0.00000 1.06809 D10 1.03781 0.00000 0.00000 0.00000 0.00000 1.03781 D11 3.14078 0.00000 0.00000 0.00000 0.00000 3.14077 D12 -1.05230 0.00000 0.00000 0.00000 0.00000 -1.05230 D13 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14078 D14 -1.03781 0.00000 0.00000 0.00000 0.00000 -1.03781 D15 1.05230 0.00000 0.00000 0.00000 0.00000 1.05230 D16 -1.05148 0.00000 0.00000 0.00000 0.00000 -1.05148 D17 1.05148 0.00000 0.00000 0.00000 0.00000 1.05148 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.11481 0.00000 0.00000 0.00000 0.00000 3.11481 D20 1.00955 0.00000 0.00000 0.00000 0.00000 1.00955 D21 -1.06809 0.00000 0.00000 0.00000 0.00000 -1.06809 D22 -1.07580 0.00000 0.00000 0.00000 0.00000 -1.07580 D23 3.10212 0.00000 0.00000 0.00000 0.00000 3.10212 D24 1.02448 0.00000 0.00000 0.00000 0.00000 1.02448 D25 1.02720 0.00000 0.00000 0.00000 0.00000 1.02721 D26 -1.07806 0.00000 0.00000 0.00000 0.00000 -1.07806 D27 3.12749 0.00000 0.00000 0.00000 0.00000 3.12749 D28 -1.10616 0.00000 0.00000 0.00000 0.00000 -1.10616 D29 1.10619 0.00000 0.00000 0.00000 0.00000 1.10619 D30 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D31 -1.07013 0.00000 0.00000 0.00000 0.00000 -1.07013 D32 1.02166 0.00000 0.00000 0.00000 0.00000 1.02166 D33 3.11345 0.00000 0.00000 0.00000 0.00000 3.11345 D34 -3.11344 0.00000 0.00000 0.00000 0.00000 -3.11344 D35 -1.02166 0.00000 0.00000 0.00000 0.00000 -1.02165 D36 1.07014 0.00000 0.00000 0.00000 0.00000 1.07014 D37 1.04980 0.00000 0.00000 0.00000 0.00000 1.04980 D38 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D39 -1.04980 0.00000 0.00000 0.00000 0.00000 -1.04980 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.474091D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5123 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0905 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0898 -DE/DX = 0.0 ! ! R8 R(5,18) 1.5062 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0877 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(9,18) 1.5123 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0976 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0976 -DE/DX = 0.0 ! ! R15 R(13,16) 1.3867 -DE/DX = 0.0 ! ! R16 R(13,18) 1.5209 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9675 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.8616 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0868 -DE/DX = 0.0 ! ! A3 A(2,1,18) 108.3675 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2229 -DE/DX = 0.0 ! ! A5 A(3,1,18) 108.576 -DE/DX = 0.0 ! ! A6 A(4,1,18) 108.6631 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.2427 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.8181 -DE/DX = 0.0 ! ! A9 A(6,5,18) 109.1775 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.818 -DE/DX = 0.0 ! ! A11 A(7,5,18) 109.1774 -DE/DX = 0.0 ! ! A12 A(8,5,18) 108.5768 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.2229 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0868 -DE/DX = 0.0 ! ! A15 A(10,9,18) 108.6631 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.8616 -DE/DX = 0.0 ! ! A17 A(11,9,18) 108.576 -DE/DX = 0.0 ! ! A18 A(12,9,18) 108.3675 -DE/DX = 0.0 ! ! A19 A(14,13,15) 109.8271 -DE/DX = 0.0 ! ! A20 A(14,13,16) 113.7493 -DE/DX = 0.0 ! ! A21 A(14,13,18) 106.3962 -DE/DX = 0.0 ! ! A22 A(15,13,16) 113.7493 -DE/DX = 0.0 ! ! A23 A(15,13,18) 106.3962 -DE/DX = 0.0 ! ! A24 A(16,13,18) 106.1103 -DE/DX = 0.0 ! ! A25 A(13,16,17) 110.4818 -DE/DX = 0.0 ! ! A26 A(1,18,5) 109.7782 -DE/DX = 0.0 ! ! A27 A(1,18,9) 109.5606 -DE/DX = 0.0 ! ! A28 A(1,18,13) 109.6243 -DE/DX = 0.0 ! ! A29 A(5,18,9) 109.7782 -DE/DX = 0.0 ! ! A30 A(5,18,13) 108.4578 -DE/DX = 0.0 ! ! A31 A(9,18,13) 109.6243 -DE/DX = 0.0 ! ! D1 D(2,1,18,5) 61.7683 -DE/DX = 0.0 ! ! D2 D(2,1,18,9) -58.8546 -DE/DX = 0.0 ! ! D3 D(2,1,18,13) -179.1918 -DE/DX = 0.0 ! ! D4 D(3,1,18,5) -177.7386 -DE/DX = 0.0 ! ! D5 D(3,1,18,9) 61.6386 -DE/DX = 0.0 ! ! D6 D(3,1,18,13) -58.6987 -DE/DX = 0.0 ! ! D7 D(4,1,18,5) -57.8428 -DE/DX = 0.0 ! ! D8 D(4,1,18,9) -178.4656 -DE/DX = 0.0 ! ! D9 D(4,1,18,13) 61.1971 -DE/DX = 0.0 ! ! D10 D(6,5,18,1) 59.4622 -DE/DX = 0.0 ! ! D11 D(6,5,18,9) 179.9532 -DE/DX = 0.0 ! ! D12 D(6,5,18,13) -60.2923 -DE/DX = 0.0 ! ! D13 D(7,5,18,1) -179.9531 -DE/DX = 0.0 ! ! D14 D(7,5,18,9) -59.4621 -DE/DX = 0.0 ! ! D15 D(7,5,18,13) 60.2924 -DE/DX = 0.0 ! ! D16 D(8,5,18,1) -60.2456 -DE/DX = 0.0 ! ! D17 D(8,5,18,9) 60.2455 -DE/DX = 0.0 ! ! D18 D(8,5,18,13) 180.0 -DE/DX = 0.0 ! ! D19 D(10,9,18,1) 178.4656 -DE/DX = 0.0 ! ! D20 D(10,9,18,5) 57.8428 -DE/DX = 0.0 ! ! D21 D(10,9,18,13) -61.1972 -DE/DX = 0.0 ! ! D22 D(11,9,18,1) -61.6387 -DE/DX = 0.0 ! ! D23 D(11,9,18,5) 177.7385 -DE/DX = 0.0 ! ! D24 D(11,9,18,13) 58.6986 -DE/DX = 0.0 ! ! D25 D(12,9,18,1) 58.8545 -DE/DX = 0.0 ! ! D26 D(12,9,18,5) -61.7683 -DE/DX = 0.0 ! ! D27 D(12,9,18,13) 179.1918 -DE/DX = 0.0 ! ! D28 D(14,13,16,17) -63.3785 -DE/DX = 0.0 ! ! D29 D(15,13,16,17) 63.38 -DE/DX = 0.0 ! ! D30 D(18,13,16,17) -179.9993 -DE/DX = 0.0 ! ! D31 D(14,13,18,1) -61.3141 -DE/DX = 0.0 ! ! D32 D(14,13,18,5) 58.5366 -DE/DX = 0.0 ! ! D33 D(14,13,18,9) 178.3874 -DE/DX = 0.0 ! ! D34 D(15,13,18,1) -178.3873 -DE/DX = 0.0 ! ! D35 D(15,13,18,5) -58.5365 -DE/DX = 0.0 ! ! D36 D(15,13,18,9) 61.3142 -DE/DX = 0.0 ! ! D37 D(16,13,18,1) 60.1493 -DE/DX = 0.0 ! ! D38 D(16,13,18,5) -180.0 -DE/DX = 0.0 ! ! D39 D(16,13,18,9) -60.1492 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414701 -0.873825 -1.235456 2 1 0 1.320592 -1.478982 -1.207498 3 1 0 -0.472035 -1.503721 -1.236073 4 1 0 0.420903 -0.230763 -2.116172 5 6 0 1.575089 0.921798 0.000005 6 1 0 1.544870 1.544650 -0.894579 7 1 0 1.544871 1.544638 0.894599 8 1 0 2.482994 0.318946 0.000001 9 6 0 0.414702 -0.873841 1.235444 10 1 0 0.420906 -0.230789 2.116169 11 1 0 -0.472035 -1.503736 1.236055 12 1 0 1.320592 -1.478998 1.207477 13 6 0 -0.879685 0.841766 0.000006 14 1 0 -0.832472 1.470903 -0.898122 15 1 0 -0.832470 1.470892 0.898141 16 8 0 -1.939027 -0.053019 0.000001 17 1 0 -2.782469 0.420913 -0.000007 18 7 0 0.385588 -0.002169 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089787 0.000000 3 H 1.087690 1.793025 0.000000 4 H 1.090517 1.786947 1.786711 0.000000 5 C 2.469236 2.699366 3.406134 2.671843 0.000000 6 H 2.691189 3.048044 3.671116 2.430572 1.090476 7 H 3.415169 3.689362 4.230859 3.671525 1.090478 8 H 2.688288 2.458003 3.685402 3.005426 1.089827 9 C 2.470900 2.674845 2.700268 3.412758 2.469236 10 H 3.412759 3.662538 3.695298 4.232341 2.671843 11 H 2.700269 3.030689 2.472128 3.695298 3.406134 12 H 2.674845 2.414975 3.030686 3.662536 2.699366 13 C 2.478922 3.418356 2.682420 2.705560 2.456078 14 H 2.677122 3.665136 3.015380 2.439316 2.627641 15 H 3.406665 4.215584 3.678737 3.681393 2.627640 16 O 2.782106 3.757198 2.405095 3.174752 3.646818 17 H 3.663956 4.680037 3.251181 3.894153 4.386251 18 N 1.512278 2.124444 2.125571 2.128776 1.506196 6 7 8 9 10 6 H 0.000000 7 H 1.789178 0.000000 8 H 1.784012 1.784013 0.000000 9 C 3.415169 2.691189 2.688288 0.000000 10 H 3.671523 2.430570 3.005426 1.090519 0.000000 11 H 4.230859 3.671115 3.685403 1.087690 1.786712 12 H 3.689361 3.048043 2.458003 1.089786 1.786948 13 C 2.678207 2.678208 3.403080 2.478922 2.705560 14 H 2.378488 2.978430 3.622975 3.406666 3.681394 15 H 2.978428 2.378487 3.622973 2.677122 2.439316 16 O 3.935779 3.935779 4.437638 2.782105 3.174752 17 H 4.559485 4.559490 5.266450 3.663964 3.894166 18 N 2.129990 2.129990 2.121845 1.512277 2.128776 11 12 13 14 15 11 H 0.000000 12 H 1.793025 0.000000 13 C 2.682420 3.418355 0.000000 14 H 3.678737 4.215584 1.097577 0.000000 15 H 3.015379 3.665135 1.097577 1.796263 0.000000 16 O 2.405094 3.757197 1.386667 2.086487 2.086487 17 H 3.251189 4.680042 1.948770 2.389891 2.389900 18 N 2.125571 2.124443 1.520902 2.111927 2.111926 16 17 18 16 O 0.000000 17 H 0.967474 0.000000 18 N 2.325171 3.196183 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 -0.414701 -0.873825 1.235456 2 1 0 -1.320592 -1.478982 1.207498 3 1 0 0.472035 -1.503721 1.236073 4 1 0 -0.420903 -0.230763 2.116172 5 6 0 -1.575089 0.921798 -0.000005 6 1 0 -1.544870 1.544650 0.894579 7 1 0 -1.544871 1.544638 -0.894599 8 1 0 -2.482994 0.318946 -0.000001 9 6 0 -0.414702 -0.873841 -1.235444 10 1 0 -0.420906 -0.230789 -2.116169 11 1 0 0.472035 -1.503736 -1.236055 12 1 0 -1.320592 -1.478998 -1.207477 13 6 0 0.879685 0.841766 -0.000006 14 1 0 0.832472 1.470903 0.898122 15 1 0 0.832470 1.470892 -0.898141 16 8 0 1.939027 -0.053019 -0.000001 17 1 0 2.782469 0.420913 0.000007 18 7 0 -0.385588 -0.002169 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734154 2.7358194 2.7259091 1\1\GINC-CX1-29-10-3\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\ 30-Jan-2014\0\\# freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine opt=vtight\\Me3NCH2OH Frequency\\1,1\C,0.414701,-0.873825,-1.235456\H ,1.320592,-1.478982,-1.207498\H,-0.472035,-1.503721,-1.236073\H,0.4209 03,-0.230763,-2.116172\C,1.575089,0.921798,0.000005\H,1.54487,1.54465, -0.894579\H,1.544871,1.544638,0.894599\H,2.482994,0.318946,0.000001\C, 0.414702,-0.873841,1.235444\H,0.420906,-0.230789,2.116169\H,-0.472035, -1.503736,1.236055\H,1.320592,-1.478998,1.207477\C,-0.879685,0.841766, 0.000006\H,-0.832472,1.470903,-0.898122\H,-0.83247,1.470892,0.898141\O ,-1.939027,-0.053019,0.000001\H,-2.782469,0.420913,-0.000007\N,0.38558 8,-0.002169,0.\\Version=ES64L-G09RevD.01\State=1-A\HF=-289.3932191\RMS D=4.310e-09\RMSF=2.768e-07\Dipole=0.3210573,0.5316727,-0.0000049\Quadr upole=3.1931894,-1.2391754,-1.954014,-2.3837045,0.0000327,-0.0000032\P G=C01 [X(C4H12N1O1)]\\@ THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 2 minutes 13.9 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 30 11:37:11 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,0,0.414701,-0.873825,-1.235456 H,0,1.320592,-1.478982,-1.207498 H,0,-0.472035,-1.503721,-1.236073 H,0,0.420903,-0.230763,-2.116172 C,0,1.575089,0.921798,0.000005 H,0,1.54487,1.54465,-0.894579 H,0,1.544871,1.544638,0.894599 H,0,2.482994,0.318946,0.000001 C,0,0.414702,-0.873841,1.235444 H,0,0.420906,-0.230789,2.116169 H,0,-0.472035,-1.503736,1.236055 H,0,1.320592,-1.478998,1.207477 C,0,-0.879685,0.841766,0.000006 H,0,-0.832472,1.470903,-0.898122 H,0,-0.83247,1.470892,0.898141 O,0,-1.939027,-0.053019,0.000001 H,0,-2.782469,0.420913,-0.000007 N,0,0.385588,-0.002169,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0877 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0905 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.5123 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0905 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0905 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0898 calculate D2E/DX2 analytically ! ! R8 R(5,18) 1.5062 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0877 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(9,18) 1.5123 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.0976 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0976 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.3867 calculate D2E/DX2 analytically ! ! R16 R(13,18) 1.5209 calculate D2E/DX2 analytically ! ! R17 R(16,17) 0.9675 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.8616 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.0868 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 108.3675 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.2229 calculate D2E/DX2 analytically ! ! A5 A(3,1,18) 108.576 calculate D2E/DX2 analytically ! ! A6 A(4,1,18) 108.6631 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 110.2427 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 109.8181 calculate D2E/DX2 analytically ! ! A9 A(6,5,18) 109.1775 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 109.818 calculate D2E/DX2 analytically ! ! A11 A(7,5,18) 109.1774 calculate D2E/DX2 analytically ! ! A12 A(8,5,18) 108.5768 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 110.2229 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 110.0868 calculate D2E/DX2 analytically ! ! A15 A(10,9,18) 108.6631 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 110.8616 calculate D2E/DX2 analytically ! ! A17 A(11,9,18) 108.576 calculate D2E/DX2 analytically ! ! A18 A(12,9,18) 108.3675 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 109.8271 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 113.7493 calculate D2E/DX2 analytically ! ! A21 A(14,13,18) 106.3962 calculate D2E/DX2 analytically ! ! A22 A(15,13,16) 113.7493 calculate D2E/DX2 analytically ! ! A23 A(15,13,18) 106.3962 calculate D2E/DX2 analytically ! ! A24 A(16,13,18) 106.1103 calculate D2E/DX2 analytically ! ! A25 A(13,16,17) 110.4818 calculate D2E/DX2 analytically ! ! A26 A(1,18,5) 109.7782 calculate D2E/DX2 analytically ! ! A27 A(1,18,9) 109.5606 calculate D2E/DX2 analytically ! ! A28 A(1,18,13) 109.6243 calculate D2E/DX2 analytically ! ! A29 A(5,18,9) 109.7782 calculate D2E/DX2 analytically ! ! A30 A(5,18,13) 108.4578 calculate D2E/DX2 analytically ! ! A31 A(9,18,13) 109.6243 calculate D2E/DX2 analytically ! ! D1 D(2,1,18,5) 61.7683 calculate D2E/DX2 analytically ! ! D2 D(2,1,18,9) -58.8546 calculate D2E/DX2 analytically ! ! D3 D(2,1,18,13) -179.1918 calculate D2E/DX2 analytically ! ! D4 D(3,1,18,5) -177.7386 calculate D2E/DX2 analytically ! ! D5 D(3,1,18,9) 61.6386 calculate D2E/DX2 analytically ! ! D6 D(3,1,18,13) -58.6987 calculate D2E/DX2 analytically ! ! D7 D(4,1,18,5) -57.8428 calculate D2E/DX2 analytically ! ! D8 D(4,1,18,9) -178.4656 calculate D2E/DX2 analytically ! ! D9 D(4,1,18,13) 61.1971 calculate D2E/DX2 analytically ! ! D10 D(6,5,18,1) 59.4622 calculate D2E/DX2 analytically ! ! D11 D(6,5,18,9) 179.9532 calculate D2E/DX2 analytically ! ! D12 D(6,5,18,13) -60.2923 calculate D2E/DX2 analytically ! ! D13 D(7,5,18,1) -179.9531 calculate D2E/DX2 analytically ! ! D14 D(7,5,18,9) -59.4621 calculate D2E/DX2 analytically ! ! D15 D(7,5,18,13) 60.2924 calculate D2E/DX2 analytically ! ! D16 D(8,5,18,1) -60.2456 calculate D2E/DX2 analytically ! ! D17 D(8,5,18,9) 60.2455 calculate D2E/DX2 analytically ! ! D18 D(8,5,18,13) 180.0 calculate D2E/DX2 analytically ! ! D19 D(10,9,18,1) 178.4656 calculate D2E/DX2 analytically ! ! D20 D(10,9,18,5) 57.8428 calculate D2E/DX2 analytically ! ! D21 D(10,9,18,13) -61.1972 calculate D2E/DX2 analytically ! ! D22 D(11,9,18,1) -61.6387 calculate D2E/DX2 analytically ! ! D23 D(11,9,18,5) 177.7385 calculate D2E/DX2 analytically ! ! D24 D(11,9,18,13) 58.6986 calculate D2E/DX2 analytically ! ! D25 D(12,9,18,1) 58.8545 calculate D2E/DX2 analytically ! ! D26 D(12,9,18,5) -61.7683 calculate D2E/DX2 analytically ! ! D27 D(12,9,18,13) 179.1918 calculate D2E/DX2 analytically ! ! D28 D(14,13,16,17) -63.3785 calculate D2E/DX2 analytically ! ! D29 D(15,13,16,17) 63.38 calculate D2E/DX2 analytically ! ! D30 D(18,13,16,17) -179.9993 calculate D2E/DX2 analytically ! ! D31 D(14,13,18,1) -61.3141 calculate D2E/DX2 analytically ! ! D32 D(14,13,18,5) 58.5366 calculate D2E/DX2 analytically ! ! D33 D(14,13,18,9) 178.3874 calculate D2E/DX2 analytically ! ! D34 D(15,13,18,1) -178.3873 calculate D2E/DX2 analytically ! ! D35 D(15,13,18,5) -58.5365 calculate D2E/DX2 analytically ! ! D36 D(15,13,18,9) 61.3142 calculate D2E/DX2 analytically ! ! D37 D(16,13,18,1) 60.1493 calculate D2E/DX2 analytically ! ! D38 D(16,13,18,5) 180.0 calculate D2E/DX2 analytically ! ! D39 D(16,13,18,9) -60.1492 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 0.414701 -0.873825 -1.235456 2 1 0 1.320592 -1.478982 -1.207498 3 1 0 -0.472035 -1.503721 -1.236073 4 1 0 0.420903 -0.230763 -2.116172 5 6 0 1.575089 0.921798 0.000005 6 1 0 1.544870 1.544650 -0.894579 7 1 0 1.544871 1.544638 0.894599 8 1 0 2.482994 0.318946 0.000001 9 6 0 0.414702 -0.873841 1.235444 10 1 0 0.420906 -0.230789 2.116169 11 1 0 -0.472035 -1.503736 1.236055 12 1 0 1.320592 -1.478998 1.207477 13 6 0 -0.879685 0.841766 0.000006 14 1 0 -0.832472 1.470903 -0.898122 15 1 0 -0.832470 1.470892 0.898141 16 8 0 -1.939027 -0.053019 0.000001 17 1 0 -2.782469 0.420913 -0.000007 18 7 0 0.385588 -0.002169 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089787 0.000000 3 H 1.087690 1.793025 0.000000 4 H 1.090517 1.786947 1.786711 0.000000 5 C 2.469236 2.699366 3.406134 2.671843 0.000000 6 H 2.691189 3.048044 3.671116 2.430572 1.090476 7 H 3.415169 3.689362 4.230859 3.671525 1.090478 8 H 2.688288 2.458003 3.685402 3.005426 1.089827 9 C 2.470900 2.674845 2.700268 3.412758 2.469236 10 H 3.412759 3.662538 3.695298 4.232341 2.671843 11 H 2.700269 3.030689 2.472128 3.695298 3.406134 12 H 2.674845 2.414975 3.030686 3.662536 2.699366 13 C 2.478922 3.418356 2.682420 2.705560 2.456078 14 H 2.677122 3.665136 3.015380 2.439316 2.627641 15 H 3.406665 4.215584 3.678737 3.681393 2.627640 16 O 2.782106 3.757198 2.405095 3.174752 3.646818 17 H 3.663956 4.680037 3.251181 3.894153 4.386251 18 N 1.512278 2.124444 2.125571 2.128776 1.506196 6 7 8 9 10 6 H 0.000000 7 H 1.789178 0.000000 8 H 1.784012 1.784013 0.000000 9 C 3.415169 2.691189 2.688288 0.000000 10 H 3.671523 2.430570 3.005426 1.090519 0.000000 11 H 4.230859 3.671115 3.685403 1.087690 1.786712 12 H 3.689361 3.048043 2.458003 1.089786 1.786948 13 C 2.678207 2.678208 3.403080 2.478922 2.705560 14 H 2.378488 2.978430 3.622975 3.406666 3.681394 15 H 2.978428 2.378487 3.622973 2.677122 2.439316 16 O 3.935779 3.935779 4.437638 2.782105 3.174752 17 H 4.559485 4.559490 5.266450 3.663964 3.894166 18 N 2.129990 2.129990 2.121845 1.512277 2.128776 11 12 13 14 15 11 H 0.000000 12 H 1.793025 0.000000 13 C 2.682420 3.418355 0.000000 14 H 3.678737 4.215584 1.097577 0.000000 15 H 3.015379 3.665135 1.097577 1.796263 0.000000 16 O 2.405094 3.757197 1.386667 2.086487 2.086487 17 H 3.251189 4.680042 1.948770 2.389891 2.389900 18 N 2.125571 2.124443 1.520902 2.111927 2.111926 16 17 18 16 O 0.000000 17 H 0.967474 0.000000 18 N 2.325171 3.196183 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 -0.414701 -0.873825 1.235456 2 1 0 -1.320592 -1.478982 1.207498 3 1 0 0.472035 -1.503721 1.236073 4 1 0 -0.420903 -0.230763 2.116172 5 6 0 -1.575089 0.921798 -0.000005 6 1 0 -1.544870 1.544650 0.894579 7 1 0 -1.544871 1.544638 -0.894599 8 1 0 -2.482994 0.318946 -0.000001 9 6 0 -0.414702 -0.873841 -1.235444 10 1 0 -0.420906 -0.230789 -2.116169 11 1 0 0.472035 -1.503736 -1.236055 12 1 0 -1.320592 -1.478998 -1.207477 13 6 0 0.879685 0.841766 -0.000006 14 1 0 0.832472 1.470903 0.898122 15 1 0 0.832470 1.470892 -0.898141 16 8 0 1.939027 -0.053019 -0.000001 17 1 0 2.782469 0.420913 0.000007 18 7 0 -0.385588 -0.002169 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5734154 2.7358194 2.7259091 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 286.0249303281 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= 4.61D-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) = -289.393219052 A.U. after 1 cycles NFock= 1 Conv=0.22D-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= 2.89D+01 1.47D+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= 1.44D+00 1.92D-01. 54 vectors produced by pass 2 Test12= 5.48D-15 1.75D-09 XBig12= 9.01D-03 2.31D-02. 54 vectors produced by pass 3 Test12= 5.48D-15 1.75D-09 XBig12= 1.78D-05 7.26D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.44D-08 1.83D-05. 16 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 9.93D-12 4.50D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 5.54D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 289 with 57 vectors. Isotropic polarizability for W= 0.000000 51.33 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 -- -19.34189 -14.64139 -10.46952 -10.41282 -10.40387 Alpha occ. eigenvalues -- -10.40386 -1.23886 -1.17384 -0.92216 -0.91706 Alpha occ. eigenvalues -- -0.90693 -0.79692 -0.73183 -0.69967 -0.69919 Alpha occ. eigenvalues -- -0.66103 -0.63920 -0.60272 -0.58960 -0.58422 Alpha occ. eigenvalues -- -0.57460 -0.57120 -0.57099 -0.54091 -0.46628 Alpha virt. eigenvalues -- -0.11993 -0.09179 -0.06443 -0.06433 -0.05991 Alpha virt. eigenvalues -- -0.04476 -0.02452 -0.01987 -0.01404 -0.00498 Alpha virt. eigenvalues -- -0.00467 0.00335 0.01531 0.02202 0.04011 Alpha virt. eigenvalues -- 0.05268 0.06476 0.29042 0.29934 0.30278 Alpha virt. eigenvalues -- 0.32441 0.33189 0.37565 0.42040 0.42701 Alpha virt. eigenvalues -- 0.47074 0.52043 0.55410 0.55676 0.57983 Alpha virt. eigenvalues -- 0.62192 0.62455 0.63978 0.67185 0.67428 Alpha virt. eigenvalues -- 0.69163 0.70030 0.71264 0.72179 0.72899 Alpha virt. eigenvalues -- 0.73568 0.74559 0.75321 0.78065 0.78476 Alpha virt. eigenvalues -- 0.84834 0.89321 1.00389 1.04521 1.13613 Alpha virt. eigenvalues -- 1.16079 1.24947 1.28006 1.29342 1.31149 Alpha virt. eigenvalues -- 1.31230 1.41965 1.44995 1.56040 1.62154 Alpha virt. eigenvalues -- 1.62395 1.63680 1.64524 1.65712 1.67054 Alpha virt. eigenvalues -- 1.68233 1.70871 1.76667 1.79019 1.82915 Alpha virt. eigenvalues -- 1.82931 1.84637 1.86854 1.86990 1.88236 Alpha virt. eigenvalues -- 1.91258 1.91983 1.92636 1.92947 1.93539 Alpha virt. eigenvalues -- 1.97072 2.09943 2.11727 2.15814 2.21488 Alpha virt. eigenvalues -- 2.23423 2.23955 2.35181 2.37440 2.40693 Alpha virt. eigenvalues -- 2.43394 2.45104 2.46872 2.46969 2.47493 Alpha virt. eigenvalues -- 2.49904 2.50755 2.54044 2.63360 2.67346 Alpha virt. eigenvalues -- 2.68969 2.70140 2.71338 2.74379 2.74611 Alpha virt. eigenvalues -- 2.75407 2.83452 2.98218 3.04609 3.05589 Alpha virt. eigenvalues -- 3.07432 3.21437 3.22078 3.23066 3.24389 Alpha virt. eigenvalues -- 3.24901 3.28046 3.31200 3.32485 3.83873 Alpha virt. eigenvalues -- 4.00485 4.32686 4.33581 4.34326 4.34532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939500 0.390355 0.390759 0.387622 -0.042128 -0.003441 2 H 0.390355 0.505810 -0.021765 -0.024496 -0.003228 -0.000392 3 H 0.390759 -0.021765 0.467675 -0.021473 0.003522 0.000012 4 H 0.387622 -0.024496 -0.021473 0.510639 -0.002980 0.003296 5 C -0.042128 -0.003228 0.003522 -0.002980 4.919857 0.389000 6 H -0.003441 -0.000392 0.000012 0.003296 0.389000 0.502753 7 H 0.004010 0.000021 -0.000179 0.000014 0.389000 -0.023731 8 H -0.003016 0.003155 0.000018 -0.000422 0.392238 -0.022780 9 C -0.046389 -0.003538 -0.002389 0.003830 -0.042128 0.004010 10 H 0.003830 0.000046 0.000030 -0.000202 -0.002980 0.000014 11 H -0.002389 -0.000407 0.002611 0.000030 0.003522 -0.000179 12 H -0.003538 0.003267 -0.000407 0.000046 -0.003228 0.000021 13 C -0.038959 0.003904 -0.005758 -0.002214 -0.041647 -0.003426 14 H -0.007941 -0.000082 -0.000192 0.004100 -0.001167 0.004545 15 H 0.005102 -0.000136 0.000275 -0.000080 -0.001167 -0.000774 16 O -0.002415 0.000195 0.010293 -0.000690 0.002133 0.000007 17 H 0.000177 0.000000 -0.000243 -0.000026 -0.000130 -0.000003 18 N 0.228409 -0.029382 -0.027521 -0.029483 0.240340 -0.028894 7 8 9 10 11 12 1 C 0.004010 -0.003016 -0.046389 0.003830 -0.002389 -0.003538 2 H 0.000021 0.003155 -0.003538 0.000046 -0.000407 0.003267 3 H -0.000179 0.000018 -0.002389 0.000030 0.002611 -0.000407 4 H 0.000014 -0.000422 0.003830 -0.000202 0.000030 0.000046 5 C 0.389000 0.392238 -0.042128 -0.002980 0.003522 -0.003228 6 H -0.023731 -0.022780 0.004010 0.000014 -0.000179 0.000021 7 H 0.502753 -0.022780 -0.003441 0.003296 0.000012 -0.000392 8 H -0.022780 0.493766 -0.003016 -0.000422 0.000018 0.003155 9 C -0.003441 -0.003016 4.939500 0.387622 0.390759 0.390355 10 H 0.003296 -0.000422 0.387622 0.510639 -0.021473 -0.024496 11 H 0.000012 0.000018 0.390759 -0.021473 0.467675 -0.021765 12 H -0.000392 0.003155 0.390355 -0.024496 -0.021765 0.505810 13 C -0.003426 0.003578 -0.038960 -0.002214 -0.005758 0.003904 14 H -0.000774 -0.000104 0.005102 -0.000080 0.000275 -0.000136 15 H 0.004545 -0.000104 -0.007941 0.004100 -0.000192 -0.000082 16 O 0.000007 -0.000078 -0.002415 -0.000690 0.010293 0.000195 17 H -0.000003 0.000004 0.000177 -0.000026 -0.000243 0.000000 18 N -0.028894 -0.028206 0.228409 -0.029483 -0.027521 -0.029382 13 14 15 16 17 18 1 C -0.038959 -0.007941 0.005102 -0.002415 0.000177 0.228409 2 H 0.003904 -0.000082 -0.000136 0.000195 0.000000 -0.029382 3 H -0.005758 -0.000192 0.000275 0.010293 -0.000243 -0.027521 4 H -0.002214 0.004100 -0.000080 -0.000690 -0.000026 -0.029483 5 C -0.041647 -0.001167 -0.001167 0.002133 -0.000130 0.240340 6 H -0.003426 0.004545 -0.000774 0.000007 -0.000003 -0.028894 7 H -0.003426 -0.000774 0.004545 0.000007 -0.000003 -0.028894 8 H 0.003578 -0.000104 -0.000104 -0.000078 0.000004 -0.028206 9 C -0.038960 0.005102 -0.007941 -0.002415 0.000177 0.228409 10 H -0.002214 -0.000080 0.004100 -0.000690 -0.000026 -0.029483 11 H -0.005758 0.000275 -0.000192 0.010293 -0.000243 -0.027521 12 H 0.003904 -0.000136 -0.000082 0.000195 0.000000 -0.029382 13 C 4.703081 0.385494 0.385495 0.251843 -0.019185 0.221570 14 H 0.385494 0.577872 -0.046735 -0.035976 -0.002098 -0.036488 15 H 0.385495 -0.046735 0.577872 -0.035977 -0.002098 -0.036488 16 O 0.251843 -0.035976 -0.035977 8.082740 0.299671 -0.060061 17 H -0.019185 -0.002098 -0.002098 0.299671 0.356671 0.004694 18 N 0.221570 -0.036488 -0.036488 -0.060061 0.004694 6.878199 Mulliken charges: 1 1 C -0.199547 2 H 0.176673 3 H 0.204733 4 H 0.172488 5 C -0.198826 6 H 0.179960 7 H 0.179960 8 H 0.184996 9 C -0.199547 10 H 0.172488 11 H 0.204733 12 H 0.176673 13 C 0.202678 14 H 0.154385 15 H 0.154385 16 O -0.519075 17 H 0.362663 18 N -0.409819 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354346 5 C 0.346091 9 C 0.354346 13 C 0.511448 16 O -0.156412 18 N -0.409819 APT charges: 1 1 C 0.175534 2 H 0.049487 3 H 0.080037 4 H 0.044562 5 C 0.185956 6 H 0.049406 7 H 0.049406 8 H 0.057591 9 C 0.175534 10 H 0.044562 11 H 0.080038 12 H 0.049487 13 C 0.662396 14 H -0.023548 15 H -0.023548 16 O -0.608575 17 H 0.342372 18 N -0.390698 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.349621 5 C 0.342360 9 C 0.349621 13 C 0.615300 16 O -0.266203 18 N -0.390698 Electronic spatial extent (au): = 601.2135 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8160 Y= 1.3514 Z= 0.0000 Tot= 1.5787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3898 YY= -30.3515 ZZ= -31.3130 XY= 3.2062 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2949 YY= -1.6667 ZZ= -2.6282 XY= 3.2062 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.7949 YYY= 0.1127 ZZZ= 0.0000 XYY= 0.8882 XXY= 9.3875 XXZ= 0.0001 XZZ= -0.5615 YZZ= -1.1625 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.4733 YYYY= -186.6346 ZZZZ= -177.3296 XXXY= 21.9662 XXXZ= 0.0004 YYYX= 0.4780 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= -0.0001 XXYY= -77.1478 XXZZ= -90.6028 YYZZ= -56.1541 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5375 N-N= 2.860249303281D+02 E-N=-1.234262611115D+03 KE= 2.866392273357D+02 Exact polarizability: 54.373 0.345 50.342 0.000 0.000 49.266 Approx polarizability: 71.431 -0.230 69.232 0.000 0.000 66.417 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 --- -121.5305 -3.2106 -0.0004 0.0006 0.0007 3.9505 Low frequencies --- 5.0518 129.6712 217.5195 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5492300 3.0464362 274.2199958 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 -- -121.5297 129.6710 217.5191 Red. masses -- 1.1411 1.7751 1.2491 Frc consts -- 0.0099 0.0176 0.0348 IR Inten -- 149.4045 0.1639 0.3124 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.08 0.00 0.04 0.05 -0.01 -0.03 2 1 0.00 0.01 0.00 0.04 -0.17 -0.12 0.20 -0.23 -0.15 3 1 0.00 -0.02 -0.02 0.04 0.16 0.20 0.20 0.20 0.07 4 1 0.03 0.00 -0.01 -0.36 0.01 0.03 -0.21 -0.02 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.03 6 1 0.01 0.00 0.00 0.06 0.16 -0.16 0.22 0.23 -0.14 7 1 -0.01 0.00 0.00 -0.06 -0.16 -0.16 -0.22 -0.23 -0.14 8 1 0.00 0.00 0.02 0.00 0.00 0.13 0.00 0.00 0.42 9 6 -0.01 0.00 -0.01 0.08 0.00 0.04 -0.05 0.01 -0.03 10 1 -0.03 0.00 -0.01 0.36 -0.01 0.03 0.21 0.02 -0.03 11 1 0.00 0.02 -0.02 -0.04 -0.16 0.20 -0.20 -0.20 0.07 12 1 0.00 -0.01 0.00 -0.04 0.17 -0.12 -0.20 0.23 -0.15 13 6 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 -0.05 14 1 -0.04 0.01 0.00 0.07 -0.20 0.26 -0.03 0.08 -0.11 15 1 0.04 -0.01 0.00 -0.07 0.20 0.26 0.03 -0.08 -0.11 16 8 0.00 0.00 0.09 0.00 0.00 -0.16 0.00 0.00 0.09 17 1 0.00 0.00 -0.99 0.00 0.00 -0.31 0.00 0.00 0.14 18 7 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 -0.02 4 5 6 A A A Frequencies -- 271.7303 272.9092 290.9149 Red. masses -- 1.1581 1.0358 2.3700 Frc consts -- 0.0504 0.0455 0.1182 IR Inten -- 1.5684 0.5613 2.7133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.02 -0.02 -0.01 -0.01 0.11 0.10 0.03 2 1 -0.22 0.25 0.15 -0.15 0.18 0.10 0.01 0.25 0.24 3 1 -0.22 -0.33 -0.21 -0.15 -0.19 -0.13 0.01 -0.03 -0.10 4 1 0.37 -0.07 0.01 0.23 -0.02 0.00 0.38 0.15 0.00 5 6 0.03 0.01 0.00 0.00 0.00 -0.01 -0.12 -0.11 0.00 6 1 0.05 0.01 0.00 0.23 0.31 -0.23 -0.22 -0.10 0.00 7 1 0.05 0.01 0.00 -0.23 -0.31 -0.23 -0.22 -0.10 0.00 8 1 0.01 0.05 0.00 0.00 0.00 0.43 -0.02 -0.26 0.00 9 6 -0.02 -0.04 0.02 0.02 0.01 -0.01 0.11 0.10 -0.03 10 1 0.37 -0.07 -0.01 -0.23 0.02 0.00 0.38 0.15 0.00 11 1 -0.22 -0.33 0.21 0.15 0.19 -0.13 0.01 -0.03 0.10 12 1 -0.22 0.25 -0.15 0.15 -0.18 0.10 0.01 0.25 -0.24 13 6 -0.02 0.01 0.00 0.00 0.00 0.04 0.01 0.02 0.00 14 1 -0.05 0.01 0.00 0.00 -0.05 0.07 0.08 0.02 0.00 15 1 -0.05 0.01 0.00 0.00 0.05 0.07 0.08 0.02 0.00 16 8 0.02 0.07 0.00 0.00 0.00 0.00 -0.11 -0.14 0.00 17 1 0.00 0.11 0.00 0.00 0.00 0.04 -0.03 -0.28 0.00 18 7 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.06 0.00 7 8 9 A A A Frequencies -- 361.5711 388.8631 440.5407 Red. masses -- 2.2442 2.9000 2.5024 Frc consts -- 0.1729 0.2584 0.2861 IR Inten -- 0.0957 4.3681 0.5840 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.00 0.13 -0.10 -0.09 0.04 0.04 0.16 2 1 0.22 -0.07 0.13 0.19 -0.19 -0.11 0.05 0.02 0.35 3 1 0.23 0.09 -0.13 0.19 0.00 -0.28 0.07 0.08 0.26 4 1 0.25 0.01 -0.01 0.15 -0.24 0.01 0.08 0.25 0.01 5 6 0.00 0.00 -0.17 0.06 0.17 0.00 0.14 0.03 0.00 6 1 -0.13 0.06 -0.20 0.17 0.16 0.00 0.28 0.04 -0.01 7 1 0.13 -0.06 -0.20 0.17 0.16 0.00 0.28 0.04 0.01 8 1 0.00 0.00 -0.27 -0.04 0.32 0.00 0.00 0.24 0.00 9 6 -0.17 0.00 0.00 0.13 -0.10 0.09 0.04 0.04 -0.16 10 1 -0.25 -0.01 -0.01 0.15 -0.24 -0.01 0.08 0.25 -0.01 11 1 -0.23 -0.09 -0.13 0.19 0.00 0.28 0.07 0.08 -0.26 12 1 -0.22 0.07 0.13 0.19 -0.19 0.11 0.05 0.02 -0.35 13 6 0.00 0.00 0.16 -0.10 0.05 0.00 -0.14 -0.08 0.00 14 1 -0.05 -0.20 0.29 -0.07 0.05 0.00 -0.18 -0.07 -0.01 15 1 0.05 0.20 0.29 -0.07 0.05 0.00 -0.18 -0.07 0.01 16 8 0.00 0.00 0.02 -0.20 -0.04 0.00 -0.07 0.03 0.00 17 1 0.00 0.00 0.07 -0.13 -0.15 0.00 -0.12 0.11 0.00 18 7 0.00 0.00 -0.01 -0.04 0.04 0.00 -0.03 -0.14 0.00 10 11 12 A A A Frequencies -- 448.6544 552.3524 738.1912 Red. masses -- 2.2789 3.4424 3.6954 Frc consts -- 0.2703 0.6188 1.1864 IR Inten -- 0.0052 14.5077 11.6030 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 -0.08 0.06 -0.01 0.01 -0.01 -0.15 0.22 2 1 0.00 0.15 0.02 0.14 -0.14 0.24 -0.03 -0.13 0.17 3 1 0.00 0.16 0.03 0.16 0.12 -0.19 -0.01 -0.16 0.20 4 1 -0.01 0.28 -0.18 0.21 0.00 0.01 -0.02 -0.14 0.22 5 6 0.00 0.00 0.13 -0.23 0.17 0.00 -0.12 0.10 0.00 6 1 0.17 -0.18 0.25 -0.15 0.16 0.01 -0.10 0.11 0.00 7 1 -0.17 0.18 0.25 -0.15 0.16 -0.01 -0.10 0.11 0.00 8 1 0.00 0.00 0.21 -0.26 0.23 0.00 -0.15 0.14 0.00 9 6 0.00 -0.15 -0.08 0.06 -0.01 -0.01 -0.01 -0.15 -0.22 10 1 0.01 -0.28 -0.18 0.21 0.00 -0.01 -0.02 -0.14 -0.22 11 1 0.00 -0.16 0.03 0.16 0.12 0.19 -0.01 -0.16 -0.20 12 1 0.00 -0.15 0.02 0.14 -0.14 -0.24 -0.03 -0.13 -0.17 13 6 0.00 0.00 0.10 0.00 -0.17 0.00 0.17 0.22 0.00 14 1 -0.10 -0.24 0.26 0.00 -0.18 0.00 0.20 0.20 0.01 15 1 0.10 0.24 0.26 0.00 -0.18 0.00 0.20 0.20 -0.01 16 8 0.00 0.00 0.02 0.21 -0.01 0.00 -0.03 0.01 0.00 17 1 0.00 0.00 0.07 0.05 0.28 0.00 0.17 -0.34 0.00 18 7 0.00 0.00 -0.15 -0.19 -0.01 0.00 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 885.4625 925.3667 974.8069 Red. masses -- 2.5970 2.8126 2.4567 Frc consts -- 1.1997 1.4190 1.3754 IR Inten -- 66.4814 19.0250 6.5006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.08 0.00 -0.14 0.15 -0.05 -0.01 0.10 2 1 0.06 -0.14 0.26 -0.04 -0.09 0.21 0.06 -0.18 0.08 3 1 0.07 0.19 -0.17 0.02 -0.11 0.24 0.07 0.16 -0.35 4 1 0.10 0.13 -0.15 -0.01 0.10 -0.04 0.11 -0.24 0.27 5 6 0.06 -0.11 0.00 0.00 0.00 -0.06 0.18 -0.09 0.00 6 1 0.28 -0.09 -0.03 0.26 -0.23 0.09 -0.05 -0.08 0.00 7 1 0.28 -0.09 0.03 -0.26 0.23 0.09 -0.05 -0.08 0.00 8 1 -0.18 0.25 0.00 0.00 0.00 0.11 0.29 -0.26 0.00 9 6 -0.04 0.03 0.08 0.00 0.14 0.15 -0.05 -0.01 -0.10 10 1 0.10 0.13 0.15 0.01 -0.10 -0.04 0.11 -0.24 -0.27 11 1 0.07 0.19 0.17 -0.02 0.11 0.24 0.07 0.16 0.35 12 1 0.06 -0.14 -0.26 0.04 0.09 0.21 0.06 -0.18 -0.08 13 6 0.16 0.14 0.00 0.00 0.00 -0.08 -0.04 -0.02 0.00 14 1 0.09 0.09 0.03 -0.23 -0.30 0.11 0.05 0.00 -0.01 15 1 0.09 0.09 -0.03 0.23 0.30 0.11 0.05 0.00 0.01 16 8 0.00 0.02 0.00 0.00 0.00 0.01 0.03 -0.02 0.00 17 1 0.20 -0.33 0.00 0.00 0.00 0.04 -0.07 0.17 0.00 18 7 -0.20 -0.12 0.00 0.00 0.00 -0.24 -0.13 0.19 0.00 16 17 18 A A A Frequencies -- 1068.2294 1078.9398 1117.3210 Red. masses -- 1.2518 1.1960 1.5303 Frc consts -- 0.8416 0.8203 1.1256 IR Inten -- 1.6271 0.3255 40.3134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.01 -0.02 0.06 0.04 -0.04 -0.02 -0.03 2 1 0.05 -0.20 0.32 0.07 -0.07 -0.17 0.03 -0.14 0.23 3 1 0.10 0.19 -0.12 -0.01 0.08 -0.34 0.06 0.11 -0.03 4 1 0.15 0.11 -0.11 0.05 -0.30 0.31 0.10 0.11 -0.12 5 6 0.00 0.00 -0.05 0.00 0.00 -0.07 0.05 0.10 0.00 6 1 0.17 -0.17 0.06 0.23 -0.23 0.09 -0.37 0.02 0.07 7 1 -0.17 0.17 0.06 -0.23 0.23 0.09 -0.37 0.02 -0.07 8 1 0.00 0.00 0.12 0.00 0.00 0.15 0.40 -0.43 0.00 9 6 0.06 0.03 -0.01 0.02 -0.06 0.04 -0.04 -0.02 0.03 10 1 -0.15 -0.11 -0.11 -0.05 0.30 0.31 0.10 0.11 0.12 11 1 -0.10 -0.19 -0.12 0.01 -0.08 -0.34 0.06 0.11 0.03 12 1 -0.05 0.20 0.32 -0.07 0.07 -0.17 0.03 -0.14 -0.23 13 6 0.00 0.00 0.10 0.00 0.00 -0.03 0.08 -0.07 0.00 14 1 0.15 0.36 -0.14 -0.04 -0.09 0.04 -0.04 -0.08 0.00 15 1 -0.15 -0.36 -0.14 0.04 0.09 0.04 -0.04 -0.08 0.00 16 8 0.00 0.00 -0.02 0.00 0.00 0.01 -0.07 0.08 0.00 17 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.10 -0.24 0.00 18 7 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.04 0.00 19 20 21 A A A Frequencies -- 1170.2834 1173.9475 1213.6260 Red. masses -- 1.3814 3.0951 1.1856 Frc consts -- 1.1146 2.5132 1.0289 IR Inten -- 2.4727 39.6246 52.7246 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.01 0.02 0.04 0.03 0.00 0.06 0.03 2 1 -0.06 0.23 -0.27 0.03 0.03 -0.17 0.04 0.01 -0.18 3 1 -0.09 -0.24 0.22 -0.06 -0.07 -0.07 -0.04 -0.01 -0.16 4 1 -0.17 -0.03 0.03 -0.04 -0.16 0.18 0.00 -0.19 0.21 5 6 0.00 0.00 -0.07 -0.05 -0.06 0.00 -0.02 0.00 0.00 6 1 0.19 -0.20 0.06 0.20 -0.01 -0.05 0.03 0.00 0.00 7 1 -0.19 0.20 0.06 0.20 -0.01 0.05 0.03 0.00 0.00 8 1 0.00 0.00 0.13 -0.24 0.21 0.00 -0.04 0.03 0.00 9 6 -0.08 0.00 0.01 0.02 0.04 -0.03 0.00 0.06 -0.03 10 1 0.17 0.03 0.03 -0.04 -0.16 -0.18 0.00 -0.19 -0.21 11 1 0.09 0.24 0.22 -0.06 -0.07 0.07 -0.04 -0.01 0.16 12 1 0.06 -0.23 -0.27 0.03 0.03 0.17 0.04 0.01 0.18 13 6 0.00 0.00 0.11 0.22 -0.22 0.00 -0.03 -0.04 0.00 14 1 -0.02 0.34 -0.12 0.34 -0.22 0.01 -0.26 -0.06 0.00 15 1 0.02 -0.34 -0.12 0.34 -0.22 -0.01 -0.26 -0.06 0.00 16 8 0.00 0.00 -0.03 -0.18 0.16 0.00 0.02 0.05 0.00 17 1 0.00 0.00 -0.01 -0.24 0.25 0.00 0.39 -0.64 0.00 18 7 0.00 0.00 -0.02 -0.02 0.03 0.00 0.02 -0.04 0.00 22 23 24 A A A Frequencies -- 1242.9195 1289.9732 1310.2262 Red. masses -- 1.3326 1.9587 2.0082 Frc consts -- 1.2129 1.9204 2.0312 IR Inten -- 1.3390 27.9001 14.4082 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.04 0.09 -0.06 -0.01 0.06 0.07 0.01 2 1 -0.03 0.06 0.05 -0.14 0.29 -0.06 0.04 0.10 -0.25 3 1 0.00 -0.05 0.15 -0.01 -0.20 0.30 -0.14 -0.21 -0.04 4 1 -0.04 0.08 -0.11 -0.24 0.16 -0.17 -0.16 -0.18 0.19 5 6 0.00 0.00 -0.08 0.07 -0.02 0.00 0.06 0.08 0.00 6 1 0.18 -0.21 0.07 -0.08 0.00 0.00 -0.27 -0.07 0.11 7 1 -0.18 0.21 0.07 -0.08 0.00 0.00 -0.27 -0.07 -0.11 8 1 0.00 0.00 0.15 0.08 -0.04 0.00 0.26 -0.22 0.00 9 6 -0.02 0.01 -0.04 0.09 -0.06 0.01 0.06 0.07 -0.01 10 1 0.04 -0.08 -0.11 -0.24 0.16 0.17 -0.16 -0.18 -0.19 11 1 0.00 0.05 0.15 -0.01 -0.20 -0.30 -0.14 -0.21 0.04 12 1 0.03 -0.06 0.05 -0.14 0.29 0.06 0.04 0.10 0.25 13 6 0.00 0.00 -0.08 0.00 -0.06 0.00 0.04 0.08 0.00 14 1 0.52 -0.24 0.11 -0.03 -0.07 0.00 0.05 0.02 0.04 15 1 -0.52 0.24 0.11 -0.03 -0.07 0.00 0.05 0.02 -0.04 16 8 0.00 0.00 0.05 0.01 0.05 0.00 0.00 -0.04 0.00 17 1 0.00 0.00 0.00 0.23 -0.36 0.00 -0.19 0.32 0.00 18 7 0.00 0.00 0.10 -0.17 0.12 0.00 -0.13 -0.17 0.00 25 26 27 A A A Frequencies -- 1335.0859 1446.1555 1451.7954 Red. masses -- 1.4923 1.1391 1.1528 Frc consts -- 1.5672 1.4036 1.4316 IR Inten -- 3.9425 6.5079 5.7963 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.06 0.00 0.05 -0.05 0.00 0.02 -0.03 2 1 0.03 -0.02 -0.16 0.17 -0.23 0.30 0.05 -0.06 0.14 3 1 -0.03 -0.04 -0.14 -0.18 -0.21 0.33 -0.06 -0.08 0.16 4 1 0.00 -0.04 0.09 0.02 -0.30 0.21 -0.01 -0.12 0.08 5 6 0.00 0.00 0.07 0.00 0.00 0.00 -0.07 0.06 0.00 6 1 -0.08 0.18 -0.06 -0.01 0.02 -0.01 0.42 -0.20 0.15 7 1 0.08 -0.18 -0.06 0.01 -0.02 -0.01 0.42 -0.20 -0.15 8 1 0.00 0.00 -0.23 0.00 0.00 -0.01 0.27 -0.43 0.00 9 6 0.00 -0.01 0.06 0.00 -0.05 -0.05 0.00 0.02 0.03 10 1 0.00 0.04 0.09 -0.02 0.30 0.21 -0.01 -0.12 -0.08 11 1 0.03 0.04 -0.14 0.18 0.21 0.33 -0.06 -0.08 -0.16 12 1 -0.03 0.02 -0.16 -0.17 0.23 0.30 0.05 -0.06 -0.14 13 6 0.00 0.00 0.04 0.00 0.00 0.00 -0.04 -0.01 0.00 14 1 0.59 0.08 0.00 0.03 0.01 0.00 0.18 0.04 -0.02 15 1 -0.59 -0.08 0.00 -0.03 -0.01 0.00 0.18 0.04 0.02 16 8 0.00 0.00 0.02 0.00 0.00 0.00 0.01 0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.09 0.00 18 7 0.00 0.00 -0.16 0.00 0.00 -0.04 -0.02 0.01 0.00 28 29 30 A A A Frequencies -- 1455.3741 1483.1593 1497.1815 Red. masses -- 1.2142 1.0454 1.0449 Frc consts -- 1.5153 1.3549 1.3799 IR Inten -- 3.0618 0.0023 3.8955 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 -0.02 0.02 0.02 0.02 0.01 0.01 2 1 -0.08 0.11 -0.26 0.18 -0.27 -0.30 0.03 -0.04 0.08 3 1 0.10 0.13 -0.24 -0.13 -0.16 0.08 -0.07 -0.12 -0.21 4 1 0.03 0.19 -0.12 0.30 0.19 -0.12 -0.21 0.09 -0.06 5 6 0.00 0.02 0.00 0.00 0.00 -0.03 -0.03 -0.03 0.00 6 1 -0.02 -0.04 0.04 -0.22 -0.06 0.03 0.15 0.43 -0.32 7 1 -0.02 -0.04 -0.04 0.22 0.06 0.03 0.15 0.43 0.32 8 1 0.03 -0.03 0.00 0.00 0.00 0.35 0.18 -0.32 0.00 9 6 -0.01 -0.02 -0.04 0.02 -0.02 0.02 0.02 0.01 -0.01 10 1 0.03 0.19 0.12 -0.30 -0.19 -0.12 -0.21 0.09 0.06 11 1 0.10 0.13 0.24 0.13 0.16 0.08 -0.07 -0.12 0.21 12 1 -0.08 0.11 0.26 -0.18 0.27 -0.30 0.03 -0.04 -0.08 13 6 -0.10 -0.02 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 14 1 0.49 0.11 -0.06 0.00 0.00 0.00 0.02 -0.04 0.04 15 1 0.49 0.11 0.06 0.00 0.00 0.00 0.02 -0.04 -0.04 16 8 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.10 -0.15 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 18 7 0.00 -0.05 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 31 32 33 A A A Frequencies -- 1501.9083 1508.1536 1513.5781 Red. masses -- 1.0394 1.1073 1.1616 Frc consts -- 1.3814 1.4839 1.5678 IR Inten -- 0.4118 17.8039 21.4854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.01 -0.03 0.01 -0.01 -0.01 0.05 2 1 -0.08 0.10 -0.21 -0.24 0.34 0.07 0.08 -0.13 -0.33 3 1 0.16 0.24 0.35 0.22 0.27 -0.21 -0.06 -0.09 -0.11 4 1 0.40 -0.13 0.08 -0.20 -0.04 0.03 0.15 0.30 -0.19 5 6 0.00 0.00 0.01 -0.03 0.03 0.00 -0.03 0.03 0.00 6 1 0.15 0.03 -0.02 0.15 -0.11 0.09 0.18 -0.11 0.08 7 1 -0.15 -0.03 -0.02 0.15 -0.11 -0.09 0.18 -0.11 -0.08 8 1 0.00 0.00 -0.22 0.07 -0.13 0.00 0.10 -0.17 0.00 9 6 0.03 0.01 -0.01 0.01 -0.03 -0.01 -0.01 -0.01 -0.05 10 1 -0.40 0.13 0.08 -0.20 -0.04 -0.03 0.15 0.30 0.19 11 1 -0.16 -0.24 0.35 0.22 0.27 0.21 -0.06 -0.09 0.11 12 1 0.08 -0.10 -0.21 -0.24 0.34 -0.07 0.08 -0.13 0.33 13 6 0.00 0.00 0.00 0.05 0.02 0.00 0.07 -0.01 0.00 14 1 0.01 0.01 0.00 -0.20 -0.11 0.08 -0.30 0.11 -0.09 15 1 -0.01 -0.01 0.00 -0.20 -0.11 -0.08 -0.30 0.11 0.09 16 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 17 1 0.00 0.00 0.00 -0.07 0.10 0.00 -0.06 0.10 0.00 18 7 0.00 0.00 0.00 0.01 -0.02 0.00 -0.03 0.03 0.00 34 35 36 A A A Frequencies -- 1518.5586 1536.9602 1552.3501 Red. masses -- 1.0540 1.0578 1.0927 Frc consts -- 1.4320 1.4723 1.5514 IR Inten -- 35.7572 51.4673 14.4910 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.01 2 1 -0.14 0.19 0.08 -0.07 0.10 -0.25 0.07 -0.11 -0.04 3 1 0.14 0.18 0.06 0.13 0.19 0.30 -0.07 -0.10 -0.07 4 1 -0.02 -0.17 0.12 0.36 -0.09 0.06 0.00 0.12 -0.08 5 6 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.01 0.00 6 1 -0.41 -0.07 0.04 0.07 0.22 -0.16 0.01 -0.12 0.09 7 1 0.41 0.07 0.04 0.07 0.22 0.16 0.01 -0.12 -0.09 8 1 0.00 0.00 0.56 0.12 -0.19 0.00 -0.03 0.05 0.00 9 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 0.00 0.00 -0.01 10 1 0.02 0.17 0.12 0.36 -0.09 -0.06 0.00 0.12 0.08 11 1 -0.14 -0.18 0.06 0.13 0.19 -0.30 -0.07 -0.10 0.07 12 1 0.14 -0.19 0.08 -0.07 0.10 0.25 0.07 -0.11 0.04 13 6 0.00 0.00 0.01 0.01 0.03 0.00 -0.03 0.07 0.00 14 1 0.07 0.01 0.00 -0.01 -0.14 0.11 0.08 -0.51 0.39 15 1 -0.07 -0.01 0.00 -0.01 -0.14 -0.11 0.08 -0.51 -0.39 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 -0.01 0.02 0.00 0.02 -0.02 0.00 18 7 0.00 0.00 -0.05 -0.04 -0.02 0.00 0.01 0.02 0.00 37 38 39 A A A Frequencies -- 3030.3596 3086.2162 3088.0974 Red. masses -- 1.0542 1.1121 1.0310 Frc consts -- 5.7040 6.2407 5.7929 IR Inten -- 19.7180 12.0976 0.8520 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 2 1 0.01 0.01 0.00 -0.05 -0.03 0.00 0.10 0.07 0.01 3 1 -0.01 0.01 0.00 0.05 -0.03 0.00 -0.07 0.05 0.00 4 1 0.00 -0.01 -0.01 0.00 0.05 0.07 0.00 -0.08 -0.11 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 6 1 0.00 -0.02 -0.03 0.00 0.01 0.02 0.02 0.32 0.47 7 1 0.00 -0.02 0.03 0.00 -0.01 0.02 0.02 0.32 -0.47 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.43 -0.30 0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 0.00 -0.01 0.01 0.00 -0.05 0.07 0.00 -0.08 0.11 11 1 -0.01 0.01 0.00 -0.05 0.03 0.00 -0.07 0.05 0.00 12 1 0.01 0.01 0.00 0.05 0.03 0.00 0.10 0.07 -0.01 13 6 0.00 -0.06 0.00 0.00 0.00 0.10 0.00 0.00 0.00 14 1 -0.03 0.39 0.59 0.02 -0.39 -0.57 0.00 0.01 0.02 15 1 -0.03 0.39 -0.59 -0.02 0.39 -0.57 0.00 0.01 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 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 -- 3093.8433 3098.6459 3186.0848 Red. masses -- 1.0329 1.0327 1.1090 Frc consts -- 5.8249 5.8421 6.6325 IR Inten -- 3.7028 1.7118 0.0509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 -0.01 -0.01 0.03 0.02 0.03 0.02 2 1 0.35 0.23 0.02 0.33 0.22 0.02 -0.23 -0.15 -0.01 3 1 -0.27 0.19 0.00 -0.26 0.18 0.00 0.03 -0.02 0.00 4 1 0.00 -0.27 -0.36 0.00 -0.27 -0.36 0.01 -0.16 -0.21 5 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.08 6 1 0.00 0.01 0.01 -0.01 -0.10 -0.14 0.03 0.34 0.48 7 1 0.00 -0.01 0.01 -0.01 -0.10 0.14 -0.03 -0.34 0.48 8 1 0.00 0.00 0.00 0.12 0.08 0.00 0.00 0.00 -0.01 9 6 0.01 0.01 0.03 -0.01 -0.01 -0.03 -0.02 -0.03 0.02 10 1 0.00 0.27 -0.36 0.00 -0.27 0.36 -0.01 0.16 -0.21 11 1 0.27 -0.19 0.00 -0.26 0.18 0.00 -0.03 0.02 0.00 12 1 -0.35 -0.23 0.02 0.33 0.22 -0.02 0.23 0.15 -0.01 13 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.06 -0.09 0.00 -0.02 -0.03 0.00 0.01 0.01 15 1 0.00 0.06 -0.09 0.00 -0.02 0.03 0.00 -0.01 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 43 44 45 A A A Frequencies -- 3189.1454 3189.3241 3193.5780 Red. masses -- 1.1091 1.1087 1.1081 Frc consts -- 6.6463 6.6443 6.6587 IR Inten -- 0.2523 1.3415 0.8372 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.02 -0.02 -0.04 -0.03 -0.02 -0.04 -0.02 2 1 -0.30 -0.19 -0.01 0.34 0.22 0.01 0.29 0.19 0.01 3 1 0.05 -0.02 0.00 -0.04 0.02 0.00 -0.06 0.03 0.00 4 1 0.00 -0.21 -0.28 -0.01 0.25 0.34 -0.01 0.21 0.28 5 6 -0.04 -0.05 0.00 0.00 0.00 -0.05 -0.04 -0.05 0.00 6 1 0.01 0.14 0.22 0.02 0.22 0.31 0.01 0.15 0.23 7 1 0.01 0.14 -0.22 -0.02 -0.22 0.31 0.01 0.15 -0.23 8 1 0.49 0.33 0.00 0.00 0.00 -0.01 0.49 0.33 0.00 9 6 0.02 0.04 -0.02 0.02 0.04 -0.03 -0.02 -0.04 0.02 10 1 0.00 -0.21 0.28 0.01 -0.25 0.34 -0.01 0.21 -0.28 11 1 0.05 -0.02 0.00 0.04 -0.02 0.00 -0.06 0.03 0.00 12 1 -0.30 -0.19 0.01 -0.34 -0.22 0.01 0.29 0.19 -0.01 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 0.01 0.02 0.00 0.01 0.01 15 1 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 -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 -- 3213.9699 3217.4481 3825.9681 Red. masses -- 1.1083 1.1078 1.0672 Frc consts -- 6.7454 6.7569 9.2040 IR Inten -- 0.0014 1.2550 140.9110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.01 -0.06 0.03 0.01 0.00 0.00 0.00 2 1 0.22 0.15 0.01 0.23 0.16 0.01 0.00 0.00 0.00 3 1 0.51 -0.36 -0.01 0.51 -0.36 0.00 0.00 0.00 0.00 4 1 -0.01 -0.12 -0.15 -0.01 -0.11 -0.14 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 9 6 0.06 -0.03 0.01 -0.06 0.03 -0.01 0.00 0.00 0.00 10 1 0.01 0.12 -0.15 -0.01 -0.11 0.14 0.00 0.00 0.00 11 1 -0.51 0.36 -0.01 0.51 -0.36 0.00 0.00 0.00 0.00 12 1 -0.22 -0.15 0.01 0.23 0.16 -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 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.88 0.47 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 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 -- 394.61563 659.67117 662.06948 X 0.99995 0.00965 0.00000 Y -0.00965 0.99995 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21949 0.13130 0.13082 Rotational constants (GHZ): 4.57342 2.73582 2.72591 1 imaginary frequencies ignored. Zero-point vibrational energy 441284.2 (Joules/Mol) 105.46946 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 186.57 312.96 390.96 392.65 418.56 (Kelvin) 520.22 559.49 633.84 645.51 794.71 1062.09 1273.98 1331.39 1402.53 1536.94 1552.35 1607.57 1683.77 1689.05 1746.13 1788.28 1855.98 1885.12 1920.89 2080.69 2088.81 2093.96 2133.93 2154.11 2160.91 2169.89 2177.70 2184.86 2211.34 2233.48 4360.01 4440.37 4443.08 4451.34 4458.25 4584.06 4588.46 4588.72 4594.84 4624.18 4629.18 5504.71 Zero-point correction= 0.168076 (Hartree/Particle) Thermal correction to Energy= 0.175338 Thermal correction to Enthalpy= 0.176282 Thermal correction to Gibbs Free Energy= 0.137742 Sum of electronic and zero-point Energies= -289.225143 Sum of electronic and thermal Energies= -289.217881 Sum of electronic and thermal Enthalpies= -289.216937 Sum of electronic and thermal Free Energies= -289.255478 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.026 26.877 81.116 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.647 Vibrational 108.249 20.915 15.062 Vibration 1 0.612 1.924 2.951 Vibration 2 0.646 1.814 1.980 Vibration 3 0.675 1.725 1.585 Vibration 4 0.676 1.723 1.578 Vibration 5 0.687 1.691 1.469 Vibration 6 0.736 1.551 1.115 Vibration 7 0.757 1.494 1.005 Vibration 8 0.800 1.382 0.825 Vibration 9 0.808 1.364 0.800 Vibration 10 0.908 1.135 0.539 Q Log10(Q) Ln(Q) Total Bot 0.439974D-63 -63.356573 -145.883901 Total V=0 0.897399D+14 13.952986 32.127937 Vib (Bot) 0.880834D-76 -76.055106 -175.123354 Vib (Bot) 1 0.157230D+01 0.196536 0.452542 Vib (Bot) 2 0.910304D+00 -0.040814 -0.093977 Vib (Bot) 3 0.710597D+00 -0.148377 -0.341650 Vib (Bot) 4 0.707099D+00 -0.150520 -0.346585 Vib (Bot) 5 0.657023D+00 -0.182419 -0.420036 Vib (Bot) 6 0.506397D+00 -0.295509 -0.680434 Vib (Bot) 7 0.462057D+00 -0.335304 -0.772066 Vib (Bot) 8 0.392238D+00 -0.406451 -0.935887 Vib (Bot) 9 0.382643D+00 -0.417206 -0.960653 Vib (Bot) 10 0.283475D+00 -0.547486 -1.260632 Vib (V=0) 0.179661D+02 1.254453 2.888484 Vib (V=0) 1 0.214989D+01 0.332416 0.765417 Vib (V=0) 2 0.153858D+01 0.187121 0.430861 Vib (V=0) 3 0.136888D+01 0.136365 0.313991 Vib (V=0) 4 0.136602D+01 0.135457 0.311900 Vib (V=0) 5 0.132564D+01 0.122425 0.281894 Vib (V=0) 6 0.121164D+01 0.083375 0.191979 Vib (V=0) 7 0.118081D+01 0.072179 0.166197 Vib (V=0) 8 0.113549D+01 0.055184 0.127066 Vib (V=0) 9 0.112962D+01 0.052931 0.121877 Vib (V=0) 10 0.107477D+01 0.031315 0.072105 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.148610D+06 5.172049 11.909083 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000206 -0.000000497 0.000000578 2 1 -0.000000074 0.000000256 0.000000007 3 1 0.000000209 0.000000047 -0.000000061 4 1 -0.000000017 0.000000316 -0.000000317 5 6 0.000000112 -0.000000253 0.000000892 6 1 -0.000000233 0.000000459 -0.000000567 7 1 -0.000000188 0.000000051 -0.000000172 8 1 -0.000000024 0.000000202 -0.000000049 9 6 -0.000000179 0.000000232 0.000000371 10 1 -0.000000018 -0.000000289 -0.000000352 11 1 0.000000345 0.000000122 0.000000019 12 1 0.000000237 0.000000018 0.000000005 13 6 -0.000000073 0.000000153 -0.000000373 14 1 -0.000000117 -0.000000212 0.000000253 15 1 -0.000000211 -0.000000079 0.000000061 16 8 0.000000311 -0.000000466 0.000000103 17 1 -0.000000412 -0.000000044 -0.000000006 18 7 0.000000127 -0.000000018 -0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000892 RMS 0.000000277 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000663 RMS 0.000000131 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 --- -0.00050 0.00143 0.00346 0.00357 0.00619 Eigenvalues --- 0.04763 0.04798 0.04855 0.04857 0.04930 Eigenvalues --- 0.04936 0.05156 0.05246 0.05344 0.05698 Eigenvalues --- 0.07757 0.10198 0.12472 0.12592 0.13503 Eigenvalues --- 0.13643 0.14006 0.15495 0.15640 0.16844 Eigenvalues --- 0.17325 0.17688 0.18276 0.19540 0.19555 Eigenvalues --- 0.24760 0.28844 0.29540 0.30925 0.32730 Eigenvalues --- 0.32794 0.34446 0.34999 0.35093 0.35113 Eigenvalues --- 0.35201 0.35390 0.35483 0.35670 0.36057 Eigenvalues --- 0.36454 0.45582 0.52699 Eigenvalue 1 is -4.99D-04 should be greater than 0.000000 Eigenvector: D28 D29 D30 D38 D39 1 0.57729 0.57729 0.56589 0.04398 0.03822 D37 D35 D32 D36 D33 1 0.03822 0.03354 0.03354 0.02778 0.02778 Angle between quadratic step and forces= 78.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000176 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 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R2 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R3 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R4 2.85779 0.00000 0.00000 0.00000 0.00000 2.85779 R5 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R6 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R7 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R8 2.84630 0.00000 0.00000 0.00000 0.00000 2.84630 R9 2.06078 0.00000 0.00000 0.00000 0.00000 2.06078 R10 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R11 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R12 2.85779 0.00000 0.00000 0.00000 0.00000 2.85779 R13 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R14 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R15 2.62042 0.00000 0.00000 0.00000 0.00000 2.62042 R16 2.87409 0.00000 0.00000 0.00000 0.00000 2.87409 R17 1.82826 0.00000 0.00000 0.00000 0.00000 1.82826 A1 1.93490 0.00000 0.00000 0.00000 0.00000 1.93490 A2 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A3 1.89137 0.00000 0.00000 0.00000 0.00000 1.89137 A4 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A5 1.89501 0.00000 0.00000 0.00000 0.00000 1.89501 A6 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A7 1.92410 0.00000 0.00000 0.00000 0.00000 1.92410 A8 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A9 1.90551 0.00000 0.00000 0.00000 0.00000 1.90551 A10 1.91669 0.00000 0.00000 0.00000 0.00000 1.91669 A11 1.90551 0.00000 0.00000 0.00000 0.00000 1.90551 A12 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A13 1.92375 0.00000 0.00000 0.00000 0.00000 1.92375 A14 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A15 1.89653 0.00000 0.00000 0.00000 0.00000 1.89653 A16 1.93490 0.00000 0.00000 0.00000 0.00000 1.93490 A17 1.89501 0.00000 0.00000 0.00000 0.00000 1.89501 A18 1.89137 0.00000 0.00000 0.00000 0.00000 1.89137 A19 1.91684 0.00000 0.00000 0.00000 0.00000 1.91684 A20 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A21 1.85696 0.00000 0.00000 0.00000 0.00000 1.85696 A22 1.98530 0.00000 0.00000 0.00000 0.00000 1.98530 A23 1.85696 0.00000 0.00000 0.00000 0.00000 1.85696 A24 1.85197 0.00000 0.00000 0.00000 0.00000 1.85197 A25 1.92827 0.00000 0.00000 0.00000 0.00000 1.92827 A26 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A27 1.91219 0.00000 0.00000 0.00000 0.00000 1.91219 A28 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 A29 1.91599 0.00000 0.00000 0.00000 0.00000 1.91599 A30 1.89295 0.00000 0.00000 0.00000 0.00000 1.89295 A31 1.91330 0.00000 0.00000 0.00000 0.00000 1.91330 D1 1.07806 0.00000 0.00000 0.00000 0.00000 1.07806 D2 -1.02721 0.00000 0.00000 0.00000 0.00000 -1.02720 D3 -3.12749 0.00000 0.00000 0.00000 0.00000 -3.12749 D4 -3.10212 0.00000 0.00000 0.00000 0.00000 -3.10212 D5 1.07580 0.00000 0.00000 0.00000 0.00000 1.07580 D6 -1.02449 0.00000 0.00000 0.00000 0.00000 -1.02448 D7 -1.00955 0.00000 0.00000 0.00000 0.00000 -1.00955 D8 -3.11481 0.00000 0.00000 0.00000 0.00000 -3.11481 D9 1.06809 0.00000 0.00000 0.00000 0.00000 1.06809 D10 1.03781 0.00000 0.00000 0.00000 0.00000 1.03781 D11 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D12 -1.05230 0.00000 0.00000 0.00000 0.00000 -1.05230 D13 -3.14077 0.00000 0.00000 0.00000 0.00000 -3.14078 D14 -1.03781 0.00000 0.00000 0.00000 0.00000 -1.03781 D15 1.05230 0.00000 0.00000 0.00000 0.00000 1.05230 D16 -1.05148 0.00000 0.00000 0.00000 0.00000 -1.05148 D17 1.05148 0.00000 0.00000 0.00000 0.00000 1.05148 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.11481 0.00000 0.00000 0.00000 0.00000 3.11481 D20 1.00955 0.00000 0.00000 0.00000 0.00000 1.00955 D21 -1.06809 0.00000 0.00000 0.00000 0.00000 -1.06809 D22 -1.07580 0.00000 0.00000 0.00000 0.00000 -1.07580 D23 3.10212 0.00000 0.00000 0.00000 0.00000 3.10212 D24 1.02448 0.00000 0.00000 0.00000 0.00000 1.02448 D25 1.02720 0.00000 0.00000 0.00000 0.00000 1.02721 D26 -1.07806 0.00000 0.00000 0.00000 0.00000 -1.07806 D27 3.12749 0.00000 0.00000 0.00000 0.00000 3.12749 D28 -1.10616 0.00000 0.00000 0.00001 0.00001 -1.10615 D29 1.10619 0.00000 0.00000 0.00001 0.00001 1.10620 D30 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D31 -1.07013 0.00000 0.00000 0.00000 0.00000 -1.07013 D32 1.02166 0.00000 0.00000 0.00000 0.00000 1.02166 D33 3.11345 0.00000 0.00000 0.00000 0.00000 3.11345 D34 -3.11344 0.00000 0.00000 0.00000 0.00000 -3.11344 D35 -1.02166 0.00000 0.00000 0.00000 0.00000 -1.02165 D36 1.07014 0.00000 0.00000 0.00000 0.00000 1.07014 D37 1.04980 0.00000 0.00000 0.00000 0.00000 1.04980 D38 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D39 -1.04980 0.00000 0.00000 0.00000 0.00000 -1.04980 Item Value Threshold Converged? 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ANYONE. Job cpu time: 0 days 0 hours 21 minutes 4.0 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 30 11:42:57 2014.