Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86770/Gau-3668.inp" -scrdir="/home/scan-user-1/run/86770/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 3669. 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=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6384576.cx1b/rwf ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafi ne scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- N(CH3)3(CH2OH) + Optimisation ----------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -4.04433 1.4212 -0.03476 H -4.44134 2.43636 -0.02761 H -4.35787 0.9075 -0.94232 H -4.39124 0.88412 0.84955 C -1.9537 0.04846 -0.0184 H -0.86961 0.18638 -0.01157 H -2.2837 -0.41552 0.91595 C -2.07193 2.18584 1.23284 H -0.98139 2.19512 1.24792 H -2.448 3.20907 1.2251 H -2.45428 1.65892 2.10805 C -2.04777 2.21659 -1.23705 H -0.96273 2.30828 -1.17756 H -2.32582 1.64054 -2.11806 H -2.50525 3.20567 -1.26229 N -2.54154 1.48566 -0.01242 O -2.33159 -0.62228 -1.15603 H -3.03245 -1.2624 -0.97254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 estimate D2E/DX2 ! ! R2 R(1,3) 1.089 estimate D2E/DX2 ! ! R3 R(1,4) 1.0912 estimate D2E/DX2 ! ! R4 R(1,16) 1.5043 estimate D2E/DX2 ! ! R5 R(5,6) 1.0929 estimate D2E/DX2 ! ! R6 R(5,7) 1.0942 estimate D2E/DX2 ! ! R7 R(5,16) 1.5528 estimate D2E/DX2 ! ! R8 R(5,17) 1.3736 estimate D2E/DX2 ! ! R9 R(8,9) 1.0907 estimate D2E/DX2 ! ! R10 R(8,10) 1.0902 estimate D2E/DX2 ! ! R11 R(8,11) 1.0908 estimate D2E/DX2 ! ! R12 R(8,16) 1.5038 estimate D2E/DX2 ! ! R13 R(12,13) 1.0905 estimate D2E/DX2 ! ! R14 R(12,14) 1.0887 estimate D2E/DX2 ! ! R15 R(12,15) 1.09 estimate D2E/DX2 ! ! R16 R(12,16) 1.5092 estimate D2E/DX2 ! ! R17 R(17,18) 0.9668 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.8723 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.7097 estimate D2E/DX2 ! ! A3 A(2,1,16) 108.895 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.5893 estimate D2E/DX2 ! ! A5 A(3,1,16) 108.6758 estimate D2E/DX2 ! ! A6 A(4,1,16) 109.0646 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.3265 estimate D2E/DX2 ! ! A8 A(6,5,16) 104.9928 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.8582 estimate D2E/DX2 ! ! A10 A(7,5,16) 105.9634 estimate D2E/DX2 ! ! A11 A(7,5,17) 114.6575 estimate D2E/DX2 ! ! A12 A(16,5,17) 110.5477 estimate D2E/DX2 ! ! A13 A(9,8,10) 109.6958 estimate D2E/DX2 ! ! A14 A(9,8,11) 110.09 estimate D2E/DX2 ! ! A15 A(9,8,16) 109.1261 estimate D2E/DX2 ! ! A16 A(10,8,11) 109.7656 estimate D2E/DX2 ! ! A17 A(10,8,16) 108.8691 estimate D2E/DX2 ! ! A18 A(11,8,16) 109.271 estimate D2E/DX2 ! ! A19 A(13,12,14) 110.0429 estimate D2E/DX2 ! ! A20 A(13,12,15) 110.0319 estimate D2E/DX2 ! ! A21 A(13,12,16) 108.7824 estimate D2E/DX2 ! ! A22 A(14,12,15) 110.743 estimate D2E/DX2 ! ! A23 A(14,12,16) 108.4705 estimate D2E/DX2 ! ! A24 A(15,12,16) 108.7194 estimate D2E/DX2 ! ! A25 A(1,16,5) 109.7832 estimate D2E/DX2 ! ! A26 A(1,16,8) 110.1333 estimate D2E/DX2 ! ! A27 A(1,16,12) 109.6047 estimate D2E/DX2 ! ! A28 A(5,16,8) 108.4159 estimate D2E/DX2 ! ! A29 A(5,16,12) 108.7403 estimate D2E/DX2 ! ! A30 A(8,16,12) 110.1365 estimate D2E/DX2 ! ! A31 A(5,17,18) 111.4414 estimate D2E/DX2 ! ! D1 D(2,1,16,5) 179.8516 estimate D2E/DX2 ! ! D2 D(2,1,16,8) 60.5477 estimate D2E/DX2 ! ! D3 D(2,1,16,12) -60.7714 estimate D2E/DX2 ! ! D4 D(3,1,16,5) -60.482 estimate D2E/DX2 ! ! D5 D(3,1,16,8) -179.786 estimate D2E/DX2 ! ! D6 D(3,1,16,12) 58.895 estimate D2E/DX2 ! ! D7 D(4,1,16,5) 60.153 estimate D2E/DX2 ! ! D8 D(4,1,16,8) -59.1509 estimate D2E/DX2 ! ! D9 D(4,1,16,12) 179.53 estimate D2E/DX2 ! ! D10 D(6,5,16,1) 179.446 estimate D2E/DX2 ! ! D11 D(6,5,16,8) -60.2026 estimate D2E/DX2 ! ! D12 D(6,5,16,12) 59.5408 estimate D2E/DX2 ! ! D13 D(7,5,16,1) -63.769 estimate D2E/DX2 ! ! D14 D(7,5,16,8) 56.5824 estimate D2E/DX2 ! ! D15 D(7,5,16,12) 176.3258 estimate D2E/DX2 ! ! D16 D(17,5,16,1) 61.0253 estimate D2E/DX2 ! ! D17 D(17,5,16,8) -178.6233 estimate D2E/DX2 ! ! D18 D(17,5,16,12) -58.88 estimate D2E/DX2 ! ! D19 D(6,5,17,18) 140.6894 estimate D2E/DX2 ! ! D20 D(7,5,17,18) 15.7869 estimate D2E/DX2 ! ! D21 D(16,5,17,18) -103.8989 estimate D2E/DX2 ! ! D22 D(9,8,16,1) 178.2034 estimate D2E/DX2 ! ! D23 D(9,8,16,5) 58.0701 estimate D2E/DX2 ! ! D24 D(9,8,16,12) -60.7953 estimate D2E/DX2 ! ! D25 D(10,8,16,1) -62.0938 estimate D2E/DX2 ! ! D26 D(10,8,16,5) 177.7729 estimate D2E/DX2 ! ! D27 D(10,8,16,12) 58.9074 estimate D2E/DX2 ! ! D28 D(11,8,16,1) 57.7796 estimate D2E/DX2 ! ! D29 D(11,8,16,5) -62.3537 estimate D2E/DX2 ! ! D30 D(11,8,16,12) 178.7808 estimate D2E/DX2 ! ! D31 D(13,12,16,1) 176.6296 estimate D2E/DX2 ! ! D32 D(13,12,16,5) -63.3544 estimate D2E/DX2 ! ! D33 D(13,12,16,8) 55.3124 estimate D2E/DX2 ! ! D34 D(14,12,16,1) -63.6837 estimate D2E/DX2 ! ! D35 D(14,12,16,5) 56.3323 estimate D2E/DX2 ! ! D36 D(14,12,16,8) 174.9991 estimate D2E/DX2 ! ! D37 D(15,12,16,1) 56.8107 estimate D2E/DX2 ! ! D38 D(15,12,16,5) 176.8268 estimate D2E/DX2 ! ! D39 D(15,12,16,8) -64.5064 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 -4.044332 1.421199 -0.034761 2 1 0 -4.441343 2.436358 -0.027605 3 1 0 -4.357867 0.907499 -0.942324 4 1 0 -4.391244 0.884117 0.849546 5 6 0 -1.953704 0.048458 -0.018396 6 1 0 -0.869610 0.186384 -0.011568 7 1 0 -2.283704 -0.415518 0.915945 8 6 0 -2.071932 2.185836 1.232839 9 1 0 -0.981388 2.195118 1.247920 10 1 0 -2.448003 3.209070 1.225101 11 1 0 -2.454281 1.658919 2.108049 12 6 0 -2.047774 2.216587 -1.237047 13 1 0 -0.962725 2.308275 -1.177562 14 1 0 -2.325818 1.640537 -2.118058 15 1 0 -2.505247 3.205670 -1.262290 16 7 0 -2.541539 1.485660 -0.012420 17 8 0 -2.331591 -0.622278 -1.156032 18 1 0 -3.032452 -1.262396 -0.972536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090054 0.000000 3 H 1.088973 1.783561 0.000000 4 H 1.091240 1.783636 1.792333 0.000000 5 C 2.501082 3.448260 2.715068 2.719053 0.000000 6 H 3.406489 4.221364 3.681610 3.691917 1.092854 7 H 2.716097 3.698498 3.083130 2.476931 1.094151 8 C 2.466139 2.695476 3.404553 2.687116 2.479506 9 H 3.409670 3.695463 4.225606 3.674853 2.675276 10 H 2.707767 2.477854 3.693581 3.053299 3.432213 11 H 2.678882 3.018915 3.673288 2.436385 2.714025 12 C 2.462596 2.690766 2.671536 3.408988 2.488924 13 H 3.404291 3.666005 3.680285 4.229910 2.726257 14 H 2.709525 3.078761 2.459455 3.693891 2.661159 15 H 2.657056 2.421726 2.969203 3.661481 3.437944 16 N 1.504341 2.124456 2.120858 2.127498 1.552783 17 O 2.892495 3.883253 2.547878 3.245572 1.373645 18 H 3.017450 4.069232 2.542849 3.126310 1.947413 6 7 8 9 10 6 H 0.000000 7 H 1.795057 0.000000 8 C 2.644227 2.629128 0.000000 9 H 2.373566 2.936265 1.090688 0.000000 10 H 3.627300 3.641457 1.090182 1.783137 0.000000 11 H 3.028583 2.398645 1.090791 1.787944 1.783986 12 C 2.647941 3.408668 2.470196 2.704201 2.684656 13 H 2.422939 3.680599 2.656194 2.428192 2.964839 14 H 2.944894 3.665284 3.404456 3.666723 3.694853 15 H 3.654545 4.231642 2.730108 3.105562 2.488052 16 N 2.117420 2.131389 1.503811 2.127407 2.123758 17 O 2.025122 2.082818 3.695894 3.942049 4.512491 18 H 2.774943 2.200951 4.204353 4.592569 5.016493 11 12 13 14 15 11 H 0.000000 12 C 3.415539 0.000000 13 H 3.666285 1.090540 0.000000 14 H 4.228099 1.088725 1.785617 0.000000 15 H 3.708668 1.090048 1.786581 1.792812 0.000000 16 N 2.129324 1.509228 2.127652 2.122318 2.126482 17 O 3.984111 2.854167 3.234563 2.458833 3.833358 18 H 4.284666 3.625311 4.132251 3.199777 4.508383 16 17 18 16 N 0.000000 17 O 2.407349 0.000000 18 H 2.952055 0.966762 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5528879 2.6802766 2.6737417 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9052261736 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.394706385 A.U. after 13 cycles NFock= 13 Conv=0.95D-09 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.35129 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40420 -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 -0.58368 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57241 -0.52930 -0.48763 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06801 -0.06443 -0.06156 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01878 -0.01197 Alpha virt. eigenvalues -- 0.00023 0.00604 0.01064 0.02306 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07486 0.29048 0.29678 0.30073 Alpha virt. eigenvalues -- 0.31338 0.33229 0.37271 0.42199 0.43042 Alpha virt. eigenvalues -- 0.46484 0.53800 0.54795 0.56263 0.58438 Alpha virt. eigenvalues -- 0.59620 0.62399 0.64450 0.66459 0.66780 Alpha virt. eigenvalues -- 0.68395 0.69451 0.70826 0.72208 0.73161 Alpha virt. eigenvalues -- 0.74013 0.74218 0.75661 0.77513 0.78095 Alpha virt. eigenvalues -- 0.83375 0.89921 0.99084 1.03816 1.06077 Alpha virt. eigenvalues -- 1.19254 1.26019 1.26828 1.27808 1.30642 Alpha virt. eigenvalues -- 1.31471 1.42940 1.43200 1.55178 1.60223 Alpha virt. eigenvalues -- 1.60798 1.62961 1.63729 1.64977 1.65624 Alpha virt. eigenvalues -- 1.68970 1.69919 1.72330 1.82402 1.82523 Alpha virt. eigenvalues -- 1.83684 1.85774 1.86330 1.87873 1.89287 Alpha virt. eigenvalues -- 1.90825 1.91287 1.91720 1.93148 1.93499 Alpha virt. eigenvalues -- 2.05322 2.11108 2.11933 2.14373 2.20434 Alpha virt. eigenvalues -- 2.22421 2.23115 2.27104 2.39913 2.40659 Alpha virt. eigenvalues -- 2.41756 2.44843 2.45107 2.46129 2.47683 Alpha virt. eigenvalues -- 2.48937 2.50535 2.53003 2.63703 2.66907 Alpha virt. eigenvalues -- 2.68467 2.70202 2.73455 2.74440 2.74783 Alpha virt. eigenvalues -- 2.76836 2.81845 2.97623 3.03966 3.04955 Alpha virt. eigenvalues -- 3.06833 3.21019 3.22187 3.22353 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28285 3.31122 3.33349 3.79756 Alpha virt. eigenvalues -- 3.98781 4.31198 4.33470 4.34014 4.34736 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942793 0.392162 0.386626 0.387541 -0.033165 0.004592 2 H 0.392162 0.493674 -0.021882 -0.023186 0.003678 -0.000144 3 H 0.386626 -0.021882 0.498309 -0.023884 -0.003736 0.000225 4 H 0.387541 -0.023186 -0.023884 0.514761 -0.002095 -0.000034 5 C -0.033165 0.003678 -0.003736 -0.002095 4.733988 0.402649 6 H 0.004592 -0.000144 0.000225 -0.000034 0.402649 0.530528 7 H -0.005392 -0.000040 0.000186 0.003614 0.386350 -0.033448 8 C -0.042115 -0.002643 0.004101 -0.003162 -0.035586 -0.000499 9 H 0.004072 0.000011 -0.000187 0.000004 -0.002560 0.004627 10 H -0.003452 0.002949 -0.000054 -0.000343 0.002799 -0.000247 11 H -0.003091 -0.000387 0.000036 0.003267 -0.003342 -0.000399 12 C -0.046600 -0.003365 -0.002799 0.003936 -0.039810 -0.004800 13 H 0.003875 0.000018 0.000042 -0.000202 -0.002215 0.003716 14 H -0.003003 -0.000307 0.003210 0.000014 -0.005801 -0.000241 15 H -0.003241 0.003396 -0.000539 0.000049 0.003543 -0.000042 16 N 0.225066 -0.028515 -0.032511 -0.030479 0.165888 -0.048964 17 O -0.000095 0.000204 0.010589 -0.000481 0.274754 -0.037692 18 H 0.001970 -0.000018 0.000200 -0.000044 -0.025484 0.005452 7 8 9 10 11 12 1 C -0.005392 -0.042115 0.004072 -0.003452 -0.003091 -0.046600 2 H -0.000040 -0.002643 0.000011 0.002949 -0.000387 -0.003365 3 H 0.000186 0.004101 -0.000187 -0.000054 0.000036 -0.002799 4 H 0.003614 -0.003162 0.000004 -0.000343 0.003267 0.003936 5 C 0.386350 -0.035586 -0.002560 0.002799 -0.003342 -0.039810 6 H -0.033448 -0.000499 0.004627 -0.000247 -0.000399 -0.004800 7 H 0.556288 0.000320 -0.000732 -0.000068 0.003943 0.004341 8 C 0.000320 4.920452 0.389735 0.391297 0.389135 -0.043571 9 H -0.000732 0.389735 0.501423 -0.023139 -0.023640 -0.003424 10 H -0.000068 0.391297 -0.023139 0.496930 -0.023206 -0.002435 11 H 0.003943 0.389135 -0.023640 -0.023206 0.506256 0.003940 12 C 0.004341 -0.043571 -0.003424 -0.002435 0.003940 4.938272 13 H -0.000023 -0.002719 0.003259 -0.000519 0.000043 0.389073 14 H 0.000337 0.003707 0.000017 0.000006 -0.000182 0.389121 15 H -0.000158 -0.003287 -0.000321 0.003095 -0.000009 0.391117 16 N -0.039506 0.232367 -0.029920 -0.027542 -0.029724 0.234237 17 O -0.025107 0.002112 0.000045 -0.000081 0.000026 -0.004484 18 H -0.011227 -0.000083 0.000004 0.000003 -0.000013 0.000025 13 14 15 16 17 18 1 C 0.003875 -0.003003 -0.003241 0.225066 -0.000095 0.001970 2 H 0.000018 -0.000307 0.003396 -0.028515 0.000204 -0.000018 3 H 0.000042 0.003210 -0.000539 -0.032511 0.010589 0.000200 4 H -0.000202 0.000014 0.000049 -0.030479 -0.000481 -0.000044 5 C -0.002215 -0.005801 0.003543 0.165888 0.274754 -0.025484 6 H 0.003716 -0.000241 -0.000042 -0.048964 -0.037692 0.005452 7 H -0.000023 0.000337 -0.000158 -0.039506 -0.025107 -0.011227 8 C -0.002719 0.003707 -0.003287 0.232367 0.002112 -0.000083 9 H 0.003259 0.000017 -0.000321 -0.029920 0.000045 0.000004 10 H -0.000519 0.000006 0.003095 -0.027542 -0.000081 0.000003 11 H 0.000043 -0.000182 -0.000009 -0.029724 0.000026 -0.000013 12 C 0.389073 0.389121 0.391117 0.234237 -0.004484 0.000025 13 H 0.506186 -0.021560 -0.024009 -0.030279 -0.000239 0.000003 14 H -0.021560 0.474000 -0.022297 -0.028625 0.011025 -0.000289 15 H -0.024009 -0.022297 0.505067 -0.029292 0.000073 -0.000005 16 N -0.030279 -0.028625 -0.029292 6.962881 -0.062565 0.000484 17 O -0.000239 0.011025 0.000073 -0.062565 8.022591 0.297588 18 H 0.000003 -0.000289 -0.000005 0.000484 0.297588 0.377020 Mulliken charges: 1 1 C -0.208544 2 H 0.184396 3 H 0.182067 4 H 0.170724 5 C 0.180144 6 H 0.174720 7 H 0.160323 8 C -0.199563 9 H 0.180726 10 H 0.184006 11 H 0.177347 12 C -0.202773 13 H 0.175551 14 H 0.200868 15 H 0.176860 16 N -0.403003 17 O -0.488263 18 H 0.354413 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328643 5 C 0.515187 8 C 0.342516 12 C 0.350507 16 N -0.403003 17 O -0.133850 Electronic spatial extent (au): = 1967.0677 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -13.0253 Y= 6.1134 Z= 0.8571 Tot= 14.4141 Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8571 YY= -18.6519 ZZ= -32.8438 XY= -13.7377 XZ= -0.7505 YZ= 0.1661 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.4033 YY= -3.1057 ZZ= -17.2976 XY= -13.7377 XZ= -0.7505 YZ= 0.1661 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 132.8679 YYY= -93.5111 ZZZ= 21.3481 XYY= 44.5961 XXY= -4.9944 XXZ= 3.9576 XZZ= 81.6164 YZZ= -33.7067 YYZ= 4.1522 XYZ= -2.2417 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1059.9779 YYYY= -508.1886 ZZZZ= -222.0381 XXXY= 204.1094 XXXZ= -26.5689 YYYX= 238.1957 YYYZ= -7.2234 ZZZX= -50.0109 ZZZY= -11.2471 XXYY= -226.1350 XXZZ= -271.9768 YYZZ= -120.0249 XXYZ= 6.9657 YYXZ= -7.2127 ZZXY= 93.0595 N-N= 2.849052261736D+02 E-N=-1.231896532335D+03 KE= 2.866401953651D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000395 -0.000001620 -0.000000066 2 1 -0.000000362 -0.000001160 -0.000000476 3 1 0.000000523 -0.000001181 -0.000000464 4 1 0.000000212 -0.000000872 -0.000000450 5 6 0.000001220 -0.000000185 -0.000000359 6 1 0.000000332 0.000001159 0.000000349 7 1 0.000000705 0.000000448 0.000000479 8 6 -0.000000478 0.000000025 -0.000000768 9 1 -0.000001100 0.000001020 0.000000403 10 1 -0.000001597 0.000000347 -0.000000022 11 1 -0.000000755 0.000000061 0.000000607 12 6 0.000000525 0.000000995 -0.000000803 13 1 -0.000000536 0.000000711 0.000000169 14 1 0.000000416 -0.000000137 -0.000000315 15 1 -0.000001249 -0.000000643 0.000000409 16 7 -0.000000753 0.000001136 0.000001344 17 8 0.000001431 0.000000212 -0.000000198 18 1 0.000001861 -0.000000318 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001861 RMS 0.000000781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001046 RMS 0.000000230 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 0.00312 0.00319 0.02040 Eigenvalues --- 0.04607 0.04792 0.04922 0.05251 0.05816 Eigenvalues --- 0.05855 0.05864 0.05871 0.05890 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 0.27416 0.31428 0.31926 0.31981 Eigenvalues --- 0.34337 0.34485 0.34670 0.34721 0.34733 Eigenvalues --- 0.34750 0.34792 0.34806 0.34807 0.34932 Eigenvalues --- 0.34960 0.50282 0.54044 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000765 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 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R2 2.05786 0.00000 0.00000 0.00000 0.00000 2.05786 R3 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R4 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R5 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 R6 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R7 2.93433 0.00000 0.00000 0.00000 0.00000 2.93434 R8 2.59581 0.00000 0.00000 0.00000 0.00000 2.59581 R9 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R10 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R11 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R12 2.84179 0.00000 0.00000 0.00000 0.00000 2.84179 R13 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R14 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R15 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R16 2.85203 0.00000 0.00000 0.00000 0.00000 2.85203 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A2 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A3 1.90058 0.00000 0.00000 0.00000 0.00000 1.90057 A4 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A5 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A6 1.90354 0.00000 0.00000 0.00000 0.00000 1.90354 A7 1.92556 0.00000 0.00000 0.00000 0.00000 1.92556 A8 1.83247 0.00000 0.00000 0.00000 0.00000 1.83247 A9 1.91739 0.00000 0.00000 0.00000 0.00000 1.91739 A10 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A11 2.00115 0.00000 0.00000 0.00000 0.00000 2.00115 A12 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A13 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A14 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A15 1.90461 0.00000 0.00000 0.00000 0.00000 1.90461 A16 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A17 1.90012 0.00000 0.00000 0.00000 0.00000 1.90012 A18 1.90714 0.00000 0.00000 0.00000 0.00000 1.90714 A19 1.92061 0.00000 0.00000 0.00000 0.00000 1.92061 A20 1.92042 0.00000 0.00000 0.00000 0.00000 1.92042 A21 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A22 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A23 1.89317 0.00000 0.00000 0.00000 0.00000 1.89317 A24 1.89751 0.00000 0.00000 -0.00001 -0.00001 1.89750 A25 1.91608 0.00000 0.00000 0.00000 0.00000 1.91608 A26 1.92219 0.00000 0.00000 0.00000 0.00000 1.92219 A27 1.91296 0.00000 0.00000 0.00000 0.00000 1.91296 A28 1.89221 0.00000 0.00000 0.00000 0.00000 1.89222 A29 1.89788 0.00000 0.00000 0.00000 0.00000 1.89787 A30 1.92224 0.00000 0.00000 0.00000 0.00000 1.92225 A31 1.94502 0.00000 0.00000 0.00000 0.00000 1.94502 D1 3.13900 0.00000 0.00000 0.00001 0.00001 3.13901 D2 1.05676 0.00000 0.00000 0.00001 0.00001 1.05677 D3 -1.06066 0.00000 0.00000 0.00001 0.00001 -1.06065 D4 -1.05561 0.00000 0.00000 0.00001 0.00001 -1.05560 D5 -3.13786 0.00000 0.00000 0.00001 0.00001 -3.13785 D6 1.02791 0.00000 0.00000 0.00001 0.00001 1.02792 D7 1.04987 0.00000 0.00000 0.00001 0.00001 1.04988 D8 -1.03238 0.00000 0.00000 0.00001 0.00001 -1.03237 D9 3.13339 0.00000 0.00000 0.00001 0.00001 3.13340 D10 3.13192 0.00000 0.00000 -0.00001 -0.00001 3.13192 D11 -1.05073 0.00000 0.00000 -0.00001 -0.00001 -1.05074 D12 1.03918 0.00000 0.00000 0.00000 0.00000 1.03918 D13 -1.11298 0.00000 0.00000 -0.00001 -0.00001 -1.11299 D14 0.98755 0.00000 0.00000 -0.00001 -0.00001 0.98754 D15 3.07746 0.00000 0.00000 -0.00001 -0.00001 3.07746 D16 1.06509 0.00000 0.00000 -0.00001 -0.00001 1.06509 D17 -3.11756 0.00000 0.00000 -0.00001 -0.00001 -3.11757 D18 -1.02765 0.00000 0.00000 0.00000 0.00000 -1.02765 D19 2.45549 0.00000 0.00000 0.00000 0.00000 2.45549 D20 0.27553 0.00000 0.00000 0.00000 0.00000 0.27553 D21 -1.81338 0.00000 0.00000 0.00000 0.00000 -1.81338 D22 3.11024 0.00000 0.00000 0.00000 0.00000 3.11023 D23 1.01351 0.00000 0.00000 0.00000 0.00000 1.01351 D24 -1.06108 0.00000 0.00000 0.00000 0.00000 -1.06108 D25 -1.08374 0.00000 0.00000 0.00000 0.00000 -1.08374 D26 3.10272 0.00000 0.00000 0.00000 0.00000 3.10272 D27 1.02813 0.00000 0.00000 0.00000 0.00000 1.02813 D28 1.00844 0.00000 0.00000 0.00000 0.00000 1.00844 D29 -1.08828 0.00000 0.00000 0.00000 0.00000 -1.08828 D30 3.12031 0.00000 0.00000 0.00000 0.00000 3.12031 D31 3.08277 0.00000 0.00000 -0.00001 -0.00001 3.08275 D32 -1.10574 0.00000 0.00000 -0.00002 -0.00002 -1.10576 D33 0.96538 0.00000 0.00000 -0.00002 -0.00002 0.96537 D34 -1.11149 0.00000 0.00000 -0.00001 -0.00001 -1.11151 D35 0.98318 0.00000 0.00000 -0.00002 -0.00002 0.98317 D36 3.05431 0.00000 0.00000 -0.00002 -0.00002 3.05429 D37 0.99153 0.00000 0.00000 -0.00002 -0.00002 0.99152 D38 3.08621 0.00000 0.00000 -0.00002 -0.00002 3.08619 D39 -1.12585 0.00000 0.00000 -0.00002 -0.00002 -1.12587 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000032 0.000060 YES RMS Displacement 0.000008 0.000040 YES Predicted change in Energy=-1.836560D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 -DE/DX = 0.0 ! ! R2 R(1,3) 1.089 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0912 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5043 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0929 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0942 -DE/DX = 0.0 ! ! R7 R(5,16) 1.5528 -DE/DX = 0.0 ! ! R8 R(5,17) 1.3736 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0907 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0902 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0908 -DE/DX = 0.0 ! ! R12 R(8,16) 1.5038 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0887 -DE/DX = 0.0 ! ! R15 R(12,15) 1.09 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5092 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.8723 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.7097 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.895 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.5893 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.6758 -DE/DX = 0.0 ! ! A6 A(4,1,16) 109.0646 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.3265 -DE/DX = 0.0 ! ! A8 A(6,5,16) 104.9928 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.8582 -DE/DX = 0.0 ! ! A10 A(7,5,16) 105.9634 -DE/DX = 0.0 ! ! A11 A(7,5,17) 114.6575 -DE/DX = 0.0 ! ! A12 A(16,5,17) 110.5477 -DE/DX = 0.0 ! ! A13 A(9,8,10) 109.6958 -DE/DX = 0.0 ! ! A14 A(9,8,11) 110.09 -DE/DX = 0.0 ! ! A15 A(9,8,16) 109.1261 -DE/DX = 0.0 ! ! A16 A(10,8,11) 109.7656 -DE/DX = 0.0 ! ! A17 A(10,8,16) 108.8691 -DE/DX = 0.0 ! ! A18 A(11,8,16) 109.271 -DE/DX = 0.0 ! ! A19 A(13,12,14) 110.0429 -DE/DX = 0.0 ! ! A20 A(13,12,15) 110.0319 -DE/DX = 0.0 ! ! A21 A(13,12,16) 108.7824 -DE/DX = 0.0 ! ! A22 A(14,12,15) 110.743 -DE/DX = 0.0 ! ! A23 A(14,12,16) 108.4705 -DE/DX = 0.0 ! ! A24 A(15,12,16) 108.7194 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.7832 -DE/DX = 0.0 ! ! A26 A(1,16,8) 110.1333 -DE/DX = 0.0 ! ! A27 A(1,16,12) 109.6047 -DE/DX = 0.0 ! ! A28 A(5,16,8) 108.4159 -DE/DX = 0.0 ! ! A29 A(5,16,12) 108.7403 -DE/DX = 0.0 ! ! A30 A(8,16,12) 110.1365 -DE/DX = 0.0 ! ! A31 A(5,17,18) 111.4414 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) 179.8516 -DE/DX = 0.0 ! ! D2 D(2,1,16,8) 60.5477 -DE/DX = 0.0 ! ! D3 D(2,1,16,12) -60.7714 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -60.482 -DE/DX = 0.0 ! ! D5 D(3,1,16,8) -179.786 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) 58.895 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 60.153 -DE/DX = 0.0 ! ! D8 D(4,1,16,8) -59.1509 -DE/DX = 0.0 ! ! D9 D(4,1,16,12) 179.53 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 179.446 -DE/DX = 0.0 ! ! D11 D(6,5,16,8) -60.2026 -DE/DX = 0.0 ! ! D12 D(6,5,16,12) 59.5408 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) -63.769 -DE/DX = 0.0 ! ! D14 D(7,5,16,8) 56.5824 -DE/DX = 0.0 ! ! D15 D(7,5,16,12) 176.3258 -DE/DX = 0.0 ! ! D16 D(17,5,16,1) 61.0253 -DE/DX = 0.0 ! ! D17 D(17,5,16,8) -178.6233 -DE/DX = 0.0 ! ! D18 D(17,5,16,12) -58.88 -DE/DX = 0.0 ! ! D19 D(6,5,17,18) 140.6894 -DE/DX = 0.0 ! ! D20 D(7,5,17,18) 15.7869 -DE/DX = 0.0 ! ! D21 D(16,5,17,18) -103.8989 -DE/DX = 0.0 ! ! D22 D(9,8,16,1) 178.2034 -DE/DX = 0.0 ! ! D23 D(9,8,16,5) 58.0701 -DE/DX = 0.0 ! ! D24 D(9,8,16,12) -60.7953 -DE/DX = 0.0 ! ! D25 D(10,8,16,1) -62.0938 -DE/DX = 0.0 ! ! D26 D(10,8,16,5) 177.7729 -DE/DX = 0.0 ! ! D27 D(10,8,16,12) 58.9074 -DE/DX = 0.0 ! ! D28 D(11,8,16,1) 57.7796 -DE/DX = 0.0 ! ! D29 D(11,8,16,5) -62.3537 -DE/DX = 0.0 ! ! D30 D(11,8,16,12) 178.7808 -DE/DX = 0.0 ! ! D31 D(13,12,16,1) 176.6296 -DE/DX = 0.0 ! ! D32 D(13,12,16,5) -63.3544 -DE/DX = 0.0 ! ! D33 D(13,12,16,8) 55.3124 -DE/DX = 0.0 ! ! D34 D(14,12,16,1) -63.6837 -DE/DX = 0.0 ! ! D35 D(14,12,16,5) 56.3323 -DE/DX = 0.0 ! ! D36 D(14,12,16,8) 174.9991 -DE/DX = 0.0 ! ! D37 D(15,12,16,1) 56.8107 -DE/DX = 0.0 ! ! D38 D(15,12,16,5) 176.8268 -DE/DX = 0.0 ! ! D39 D(15,12,16,8) -64.5064 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.044332 1.421199 -0.034761 2 1 0 -4.441343 2.436358 -0.027605 3 1 0 -4.357867 0.907499 -0.942324 4 1 0 -4.391244 0.884117 0.849546 5 6 0 -1.953704 0.048458 -0.018396 6 1 0 -0.869610 0.186384 -0.011568 7 1 0 -2.283704 -0.415518 0.915945 8 6 0 -2.071932 2.185836 1.232839 9 1 0 -0.981388 2.195118 1.247920 10 1 0 -2.448003 3.209070 1.225101 11 1 0 -2.454281 1.658919 2.108049 12 6 0 -2.047774 2.216587 -1.237047 13 1 0 -0.962725 2.308275 -1.177562 14 1 0 -2.325818 1.640537 -2.118058 15 1 0 -2.505247 3.205670 -1.262290 16 7 0 -2.541539 1.485660 -0.012420 17 8 0 -2.331591 -0.622278 -1.156032 18 1 0 -3.032452 -1.262396 -0.972536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090054 0.000000 3 H 1.088973 1.783561 0.000000 4 H 1.091240 1.783636 1.792333 0.000000 5 C 2.501082 3.448260 2.715068 2.719053 0.000000 6 H 3.406489 4.221364 3.681610 3.691917 1.092854 7 H 2.716097 3.698498 3.083130 2.476931 1.094151 8 C 2.466139 2.695476 3.404553 2.687116 2.479506 9 H 3.409670 3.695463 4.225606 3.674853 2.675276 10 H 2.707767 2.477854 3.693581 3.053299 3.432213 11 H 2.678882 3.018915 3.673288 2.436385 2.714025 12 C 2.462596 2.690766 2.671536 3.408988 2.488924 13 H 3.404291 3.666005 3.680285 4.229910 2.726257 14 H 2.709525 3.078761 2.459455 3.693891 2.661159 15 H 2.657056 2.421726 2.969203 3.661481 3.437944 16 N 1.504341 2.124456 2.120858 2.127498 1.552783 17 O 2.892495 3.883253 2.547878 3.245572 1.373645 18 H 3.017450 4.069232 2.542849 3.126310 1.947413 6 7 8 9 10 6 H 0.000000 7 H 1.795057 0.000000 8 C 2.644227 2.629128 0.000000 9 H 2.373566 2.936265 1.090688 0.000000 10 H 3.627300 3.641457 1.090182 1.783137 0.000000 11 H 3.028583 2.398645 1.090791 1.787944 1.783986 12 C 2.647941 3.408668 2.470196 2.704201 2.684656 13 H 2.422939 3.680599 2.656194 2.428192 2.964839 14 H 2.944894 3.665284 3.404456 3.666723 3.694853 15 H 3.654545 4.231642 2.730108 3.105562 2.488052 16 N 2.117420 2.131389 1.503811 2.127407 2.123758 17 O 2.025122 2.082818 3.695894 3.942049 4.512491 18 H 2.774943 2.200951 4.204353 4.592569 5.016493 11 12 13 14 15 11 H 0.000000 12 C 3.415539 0.000000 13 H 3.666285 1.090540 0.000000 14 H 4.228099 1.088725 1.785617 0.000000 15 H 3.708668 1.090048 1.786581 1.792812 0.000000 16 N 2.129324 1.509228 2.127652 2.122318 2.126482 17 O 3.984111 2.854167 3.234563 2.458833 3.833358 18 H 4.284666 3.625311 4.132251 3.199777 4.508383 16 17 18 16 N 0.000000 17 O 2.407349 0.000000 18 H 2.952055 0.966762 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5528879 2.6802766 2.6737417 1\1\GINC-CX1-15-34-1\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\SCAN-USER-1\ 28-Jan-2014\0\\# opt=tight freq b3lyp/6-31g(d,p) nosymm geom=connectiv ity int=ultrafine scf=conver=9\\N(CH3)3(CH2OH) + Optimisation\\1,1\C,- 4.044332,1.421199,-0.034761\H,-4.441343,2.436358,-0.027605\H,-4.357867 ,0.907499,-0.942324\H,-4.391244,0.884117,0.849546\C,-1.953704,0.048458 ,-0.018396\H,-0.86961,0.186384,-0.011568\H,-2.283704,-0.415518,0.91594 5\C,-2.071932,2.185836,1.232839\H,-0.981388,2.195118,1.24792\H,-2.4480 03,3.20907,1.225101\H,-2.454281,1.658919,2.108049\C,-2.047774,2.216587 ,-1.237047\H,-0.962725,2.308275,-1.177562\H,-2.325818,1.640537,-2.1180 58\H,-2.505247,3.20567,-1.26229\N,-2.541539,1.48566,-0.01242\O,-2.3315 91,-0.622278,-1.156032\H,-3.032452,-1.262396,-0.972536\\Version=ES64L- G09RevD.01\HF=-289.3947064\RMSD=9.548e-10\RMSF=7.809e-07\Dipole=-0.374 1459,0.2706324,0.7019845\Quadrupole=15.1693796,-2.3090379,-12.8603417, -10.213666,-0.5579653,0.1234646\PG=C01 [X(C4H12N1O1)]\\@ NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 0 hours 3 minutes 7.2 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 28 13:19:56 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=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,6=9,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ----------------------------- N(CH3)3(CH2OH) + Optimisation ----------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.044332,1.421199,-0.034761 H,0,-4.441343,2.436358,-0.027605 H,0,-4.357867,0.907499,-0.942324 H,0,-4.391244,0.884117,0.849546 C,0,-1.953704,0.048458,-0.018396 H,0,-0.86961,0.186384,-0.011568 H,0,-2.283704,-0.415518,0.915945 C,0,-2.071932,2.185836,1.232839 H,0,-0.981388,2.195118,1.24792 H,0,-2.448003,3.20907,1.225101 H,0,-2.454281,1.658919,2.108049 C,0,-2.047774,2.216587,-1.237047 H,0,-0.962725,2.308275,-1.177562 H,0,-2.325818,1.640537,-2.118058 H,0,-2.505247,3.20567,-1.26229 N,0,-2.541539,1.48566,-0.01242 O,0,-2.331591,-0.622278,-1.156032 H,0,-3.032452,-1.262396,-0.972536 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.089 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0912 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.5043 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0929 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0942 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.5528 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.3736 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0907 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0902 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.0908 calculate D2E/DX2 analytically ! ! R12 R(8,16) 1.5038 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0905 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0887 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.09 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.5092 calculate D2E/DX2 analytically ! ! R17 R(17,18) 0.9668 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.8723 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.7097 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 108.895 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.5893 calculate D2E/DX2 analytically ! ! A5 A(3,1,16) 108.6758 calculate D2E/DX2 analytically ! ! A6 A(4,1,16) 109.0646 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 110.3265 calculate D2E/DX2 analytically ! ! A8 A(6,5,16) 104.9928 calculate D2E/DX2 analytically ! ! A9 A(6,5,17) 109.8582 calculate D2E/DX2 analytically ! ! A10 A(7,5,16) 105.9634 calculate D2E/DX2 analytically ! ! A11 A(7,5,17) 114.6575 calculate D2E/DX2 analytically ! ! A12 A(16,5,17) 110.5477 calculate D2E/DX2 analytically ! ! A13 A(9,8,10) 109.6958 calculate D2E/DX2 analytically ! ! A14 A(9,8,11) 110.09 calculate D2E/DX2 analytically ! ! A15 A(9,8,16) 109.1261 calculate D2E/DX2 analytically ! ! A16 A(10,8,11) 109.7656 calculate D2E/DX2 analytically ! ! A17 A(10,8,16) 108.8691 calculate D2E/DX2 analytically ! ! A18 A(11,8,16) 109.271 calculate D2E/DX2 analytically ! ! A19 A(13,12,14) 110.0429 calculate D2E/DX2 analytically ! ! A20 A(13,12,15) 110.0319 calculate D2E/DX2 analytically ! ! A21 A(13,12,16) 108.7824 calculate D2E/DX2 analytically ! ! A22 A(14,12,15) 110.743 calculate D2E/DX2 analytically ! ! A23 A(14,12,16) 108.4705 calculate D2E/DX2 analytically ! ! A24 A(15,12,16) 108.7194 calculate D2E/DX2 analytically ! ! A25 A(1,16,5) 109.7832 calculate D2E/DX2 analytically ! ! A26 A(1,16,8) 110.1333 calculate D2E/DX2 analytically ! ! A27 A(1,16,12) 109.6047 calculate D2E/DX2 analytically ! ! A28 A(5,16,8) 108.4159 calculate D2E/DX2 analytically ! ! A29 A(5,16,12) 108.7403 calculate D2E/DX2 analytically ! ! A30 A(8,16,12) 110.1365 calculate D2E/DX2 analytically ! ! A31 A(5,17,18) 111.4414 calculate D2E/DX2 analytically ! ! D1 D(2,1,16,5) 179.8516 calculate D2E/DX2 analytically ! ! D2 D(2,1,16,8) 60.5477 calculate D2E/DX2 analytically ! ! D3 D(2,1,16,12) -60.7714 calculate D2E/DX2 analytically ! ! D4 D(3,1,16,5) -60.482 calculate D2E/DX2 analytically ! ! D5 D(3,1,16,8) -179.786 calculate D2E/DX2 analytically ! ! D6 D(3,1,16,12) 58.895 calculate D2E/DX2 analytically ! ! D7 D(4,1,16,5) 60.153 calculate D2E/DX2 analytically ! ! D8 D(4,1,16,8) -59.1509 calculate D2E/DX2 analytically ! ! D9 D(4,1,16,12) 179.53 calculate D2E/DX2 analytically ! ! D10 D(6,5,16,1) 179.446 calculate D2E/DX2 analytically ! ! D11 D(6,5,16,8) -60.2026 calculate D2E/DX2 analytically ! ! D12 D(6,5,16,12) 59.5408 calculate D2E/DX2 analytically ! ! D13 D(7,5,16,1) -63.769 calculate D2E/DX2 analytically ! ! D14 D(7,5,16,8) 56.5824 calculate D2E/DX2 analytically ! ! D15 D(7,5,16,12) 176.3258 calculate D2E/DX2 analytically ! ! D16 D(17,5,16,1) 61.0253 calculate D2E/DX2 analytically ! ! D17 D(17,5,16,8) -178.6233 calculate D2E/DX2 analytically ! ! D18 D(17,5,16,12) -58.88 calculate D2E/DX2 analytically ! ! D19 D(6,5,17,18) 140.6894 calculate D2E/DX2 analytically ! ! D20 D(7,5,17,18) 15.7869 calculate D2E/DX2 analytically ! ! D21 D(16,5,17,18) -103.8989 calculate D2E/DX2 analytically ! ! D22 D(9,8,16,1) 178.2034 calculate D2E/DX2 analytically ! ! D23 D(9,8,16,5) 58.0701 calculate D2E/DX2 analytically ! ! D24 D(9,8,16,12) -60.7953 calculate D2E/DX2 analytically ! ! D25 D(10,8,16,1) -62.0938 calculate D2E/DX2 analytically ! ! D26 D(10,8,16,5) 177.7729 calculate D2E/DX2 analytically ! ! D27 D(10,8,16,12) 58.9074 calculate D2E/DX2 analytically ! ! D28 D(11,8,16,1) 57.7796 calculate D2E/DX2 analytically ! ! D29 D(11,8,16,5) -62.3537 calculate D2E/DX2 analytically ! ! D30 D(11,8,16,12) 178.7808 calculate D2E/DX2 analytically ! ! D31 D(13,12,16,1) 176.6296 calculate D2E/DX2 analytically ! ! D32 D(13,12,16,5) -63.3544 calculate D2E/DX2 analytically ! ! D33 D(13,12,16,8) 55.3124 calculate D2E/DX2 analytically ! ! D34 D(14,12,16,1) -63.6837 calculate D2E/DX2 analytically ! ! D35 D(14,12,16,5) 56.3323 calculate D2E/DX2 analytically ! ! D36 D(14,12,16,8) 174.9991 calculate D2E/DX2 analytically ! ! D37 D(15,12,16,1) 56.8107 calculate D2E/DX2 analytically ! ! D38 D(15,12,16,5) 176.8268 calculate D2E/DX2 analytically ! ! D39 D(15,12,16,8) -64.5064 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 -4.044332 1.421199 -0.034761 2 1 0 -4.441343 2.436358 -0.027605 3 1 0 -4.357867 0.907499 -0.942324 4 1 0 -4.391244 0.884117 0.849546 5 6 0 -1.953704 0.048458 -0.018396 6 1 0 -0.869610 0.186384 -0.011568 7 1 0 -2.283704 -0.415518 0.915945 8 6 0 -2.071932 2.185836 1.232839 9 1 0 -0.981388 2.195118 1.247920 10 1 0 -2.448003 3.209070 1.225101 11 1 0 -2.454281 1.658919 2.108049 12 6 0 -2.047774 2.216587 -1.237047 13 1 0 -0.962725 2.308275 -1.177562 14 1 0 -2.325818 1.640537 -2.118058 15 1 0 -2.505247 3.205670 -1.262290 16 7 0 -2.541539 1.485660 -0.012420 17 8 0 -2.331591 -0.622278 -1.156032 18 1 0 -3.032452 -1.262396 -0.972536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090054 0.000000 3 H 1.088973 1.783561 0.000000 4 H 1.091240 1.783636 1.792333 0.000000 5 C 2.501082 3.448260 2.715068 2.719053 0.000000 6 H 3.406489 4.221364 3.681610 3.691917 1.092854 7 H 2.716097 3.698498 3.083130 2.476931 1.094151 8 C 2.466139 2.695476 3.404553 2.687116 2.479506 9 H 3.409670 3.695463 4.225606 3.674853 2.675276 10 H 2.707767 2.477854 3.693581 3.053299 3.432213 11 H 2.678882 3.018915 3.673288 2.436385 2.714025 12 C 2.462596 2.690766 2.671536 3.408988 2.488924 13 H 3.404291 3.666005 3.680285 4.229910 2.726257 14 H 2.709525 3.078761 2.459455 3.693891 2.661159 15 H 2.657056 2.421726 2.969203 3.661481 3.437944 16 N 1.504341 2.124456 2.120858 2.127498 1.552783 17 O 2.892495 3.883253 2.547878 3.245572 1.373645 18 H 3.017450 4.069232 2.542849 3.126310 1.947413 6 7 8 9 10 6 H 0.000000 7 H 1.795057 0.000000 8 C 2.644227 2.629128 0.000000 9 H 2.373566 2.936265 1.090688 0.000000 10 H 3.627300 3.641457 1.090182 1.783137 0.000000 11 H 3.028583 2.398645 1.090791 1.787944 1.783986 12 C 2.647941 3.408668 2.470196 2.704201 2.684656 13 H 2.422939 3.680599 2.656194 2.428192 2.964839 14 H 2.944894 3.665284 3.404456 3.666723 3.694853 15 H 3.654545 4.231642 2.730108 3.105562 2.488052 16 N 2.117420 2.131389 1.503811 2.127407 2.123758 17 O 2.025122 2.082818 3.695894 3.942049 4.512491 18 H 2.774943 2.200951 4.204353 4.592569 5.016493 11 12 13 14 15 11 H 0.000000 12 C 3.415539 0.000000 13 H 3.666285 1.090540 0.000000 14 H 4.228099 1.088725 1.785617 0.000000 15 H 3.708668 1.090048 1.786581 1.792812 0.000000 16 N 2.129324 1.509228 2.127652 2.122318 2.126482 17 O 3.984111 2.854167 3.234563 2.458833 3.833358 18 H 4.284666 3.625311 4.132251 3.199777 4.508383 16 17 18 16 N 0.000000 17 O 2.407349 0.000000 18 H 2.952055 0.966762 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5528879 2.6802766 2.6737417 Standard basis: 6-31G(d,p) (6D, 7F) 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9052261736 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 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=65943061. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -289.394706385 A.U. after 1 cycles NFock= 1 Conv=0.66D-09 -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= 2.92D+01 1.62D+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= 1.71D+00 1.95D-01. 54 vectors produced by pass 2 Test12= 5.48D-15 1.75D-09 XBig12= 1.24D-02 1.60D-02. 54 vectors produced by pass 3 Test12= 5.48D-15 1.75D-09 XBig12= 1.82D-05 5.18D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.37D-08 1.21D-05. 14 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 8.50D-12 3.72D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 4.02D-15 7.15D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 287 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. ********************************************************************** Alpha occ. eigenvalues -- -19.35129 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40420 -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 -0.58368 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57241 -0.52930 -0.48763 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06801 -0.06443 -0.06156 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01878 -0.01197 Alpha virt. eigenvalues -- 0.00023 0.00604 0.01064 0.02306 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07486 0.29048 0.29678 0.30073 Alpha virt. eigenvalues -- 0.31338 0.33229 0.37271 0.42199 0.43042 Alpha virt. eigenvalues -- 0.46484 0.53800 0.54795 0.56263 0.58438 Alpha virt. eigenvalues -- 0.59620 0.62399 0.64450 0.66459 0.66780 Alpha virt. eigenvalues -- 0.68395 0.69451 0.70826 0.72208 0.73161 Alpha virt. eigenvalues -- 0.74013 0.74218 0.75661 0.77513 0.78095 Alpha virt. eigenvalues -- 0.83375 0.89921 0.99084 1.03816 1.06077 Alpha virt. eigenvalues -- 1.19254 1.26019 1.26828 1.27808 1.30642 Alpha virt. eigenvalues -- 1.31471 1.42940 1.43200 1.55178 1.60223 Alpha virt. eigenvalues -- 1.60798 1.62961 1.63729 1.64977 1.65624 Alpha virt. eigenvalues -- 1.68970 1.69919 1.72330 1.82402 1.82523 Alpha virt. eigenvalues -- 1.83684 1.85774 1.86329 1.87873 1.89287 Alpha virt. eigenvalues -- 1.90825 1.91287 1.91720 1.93148 1.93499 Alpha virt. eigenvalues -- 2.05322 2.11108 2.11933 2.14373 2.20434 Alpha virt. eigenvalues -- 2.22421 2.23115 2.27104 2.39913 2.40659 Alpha virt. eigenvalues -- 2.41756 2.44843 2.45107 2.46129 2.47683 Alpha virt. eigenvalues -- 2.48937 2.50535 2.53003 2.63703 2.66907 Alpha virt. eigenvalues -- 2.68467 2.70202 2.73455 2.74440 2.74783 Alpha virt. eigenvalues -- 2.76836 2.81845 2.97623 3.03966 3.04955 Alpha virt. eigenvalues -- 3.06833 3.21019 3.22187 3.22353 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28285 3.31122 3.33349 3.79756 Alpha virt. eigenvalues -- 3.98781 4.31198 4.33470 4.34014 4.34736 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942793 0.392162 0.386626 0.387541 -0.033165 0.004592 2 H 0.392162 0.493674 -0.021882 -0.023186 0.003678 -0.000144 3 H 0.386626 -0.021882 0.498309 -0.023884 -0.003736 0.000225 4 H 0.387541 -0.023186 -0.023884 0.514761 -0.002095 -0.000034 5 C -0.033165 0.003678 -0.003736 -0.002095 4.733988 0.402649 6 H 0.004592 -0.000144 0.000225 -0.000034 0.402649 0.530528 7 H -0.005392 -0.000040 0.000186 0.003614 0.386350 -0.033448 8 C -0.042115 -0.002643 0.004101 -0.003162 -0.035586 -0.000499 9 H 0.004072 0.000011 -0.000187 0.000004 -0.002560 0.004627 10 H -0.003452 0.002949 -0.000054 -0.000343 0.002799 -0.000247 11 H -0.003091 -0.000387 0.000036 0.003267 -0.003342 -0.000399 12 C -0.046600 -0.003365 -0.002799 0.003936 -0.039810 -0.004800 13 H 0.003875 0.000018 0.000042 -0.000202 -0.002215 0.003716 14 H -0.003003 -0.000307 0.003210 0.000014 -0.005801 -0.000241 15 H -0.003241 0.003396 -0.000539 0.000049 0.003543 -0.000042 16 N 0.225066 -0.028515 -0.032511 -0.030479 0.165888 -0.048964 17 O -0.000095 0.000204 0.010589 -0.000481 0.274754 -0.037692 18 H 0.001970 -0.000018 0.000200 -0.000044 -0.025484 0.005452 7 8 9 10 11 12 1 C -0.005392 -0.042115 0.004072 -0.003452 -0.003091 -0.046600 2 H -0.000040 -0.002643 0.000011 0.002949 -0.000387 -0.003365 3 H 0.000186 0.004101 -0.000187 -0.000054 0.000036 -0.002799 4 H 0.003614 -0.003162 0.000004 -0.000343 0.003267 0.003936 5 C 0.386350 -0.035586 -0.002560 0.002799 -0.003342 -0.039810 6 H -0.033448 -0.000499 0.004627 -0.000247 -0.000399 -0.004800 7 H 0.556288 0.000320 -0.000732 -0.000068 0.003943 0.004341 8 C 0.000320 4.920452 0.389735 0.391297 0.389135 -0.043571 9 H -0.000732 0.389735 0.501423 -0.023139 -0.023640 -0.003424 10 H -0.000068 0.391297 -0.023139 0.496930 -0.023206 -0.002435 11 H 0.003943 0.389135 -0.023640 -0.023206 0.506256 0.003940 12 C 0.004341 -0.043571 -0.003424 -0.002435 0.003940 4.938272 13 H -0.000023 -0.002719 0.003259 -0.000519 0.000043 0.389073 14 H 0.000337 0.003707 0.000017 0.000006 -0.000182 0.389121 15 H -0.000158 -0.003287 -0.000321 0.003095 -0.000009 0.391117 16 N -0.039506 0.232367 -0.029920 -0.027542 -0.029724 0.234237 17 O -0.025107 0.002112 0.000045 -0.000081 0.000026 -0.004484 18 H -0.011227 -0.000083 0.000004 0.000003 -0.000013 0.000025 13 14 15 16 17 18 1 C 0.003875 -0.003003 -0.003241 0.225066 -0.000095 0.001970 2 H 0.000018 -0.000307 0.003396 -0.028515 0.000204 -0.000018 3 H 0.000042 0.003210 -0.000539 -0.032511 0.010589 0.000200 4 H -0.000202 0.000014 0.000049 -0.030479 -0.000481 -0.000044 5 C -0.002215 -0.005801 0.003543 0.165888 0.274754 -0.025484 6 H 0.003716 -0.000241 -0.000042 -0.048964 -0.037692 0.005452 7 H -0.000023 0.000337 -0.000158 -0.039506 -0.025107 -0.011227 8 C -0.002719 0.003707 -0.003287 0.232367 0.002112 -0.000083 9 H 0.003259 0.000017 -0.000321 -0.029920 0.000045 0.000004 10 H -0.000519 0.000006 0.003095 -0.027542 -0.000081 0.000003 11 H 0.000043 -0.000182 -0.000009 -0.029724 0.000026 -0.000013 12 C 0.389073 0.389121 0.391117 0.234237 -0.004484 0.000025 13 H 0.506186 -0.021560 -0.024009 -0.030279 -0.000239 0.000003 14 H -0.021560 0.474000 -0.022297 -0.028625 0.011025 -0.000289 15 H -0.024009 -0.022297 0.505067 -0.029292 0.000073 -0.000005 16 N -0.030279 -0.028625 -0.029292 6.962881 -0.062565 0.000484 17 O -0.000239 0.011025 0.000073 -0.062565 8.022591 0.297588 18 H 0.000003 -0.000289 -0.000005 0.000484 0.297588 0.377020 Mulliken charges: 1 1 C -0.208544 2 H 0.184396 3 H 0.182067 4 H 0.170724 5 C 0.180144 6 H 0.174720 7 H 0.160323 8 C -0.199563 9 H 0.180726 10 H 0.184006 11 H 0.177347 12 C -0.202773 13 H 0.175551 14 H 0.200868 15 H 0.176860 16 N -0.403003 17 O -0.488263 18 H 0.354413 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.328643 5 C 0.515187 8 C 0.342516 12 C 0.350507 16 N -0.403003 17 O -0.133850 APT charges: 1 1 C 0.165987 2 H 0.055076 3 H 0.061144 4 H 0.040971 5 C 0.702374 6 H 0.009835 7 H -0.001567 8 C 0.181506 9 H 0.050262 10 H 0.053748 11 H 0.046041 12 C 0.172440 13 H 0.047171 14 H 0.076066 15 H 0.048832 16 N -0.445058 17 O -0.576540 18 H 0.311713 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.323178 5 C 0.710642 8 C 0.331557 12 C 0.344508 16 N -0.445058 17 O -0.264827 Electronic spatial extent (au): = 1967.0677 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -13.0253 Y= 6.1134 Z= 0.8571 Tot= 14.4141 Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8571 YY= -18.6519 ZZ= -32.8438 XY= -13.7377 XZ= -0.7505 YZ= 0.1661 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.4033 YY= -3.1057 ZZ= -17.2976 XY= -13.7377 XZ= -0.7505 YZ= 0.1661 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 132.8679 YYY= -93.5111 ZZZ= 21.3481 XYY= 44.5960 XXY= -4.9944 XXZ= 3.9576 XZZ= 81.6164 YZZ= -33.7067 YYZ= 4.1522 XYZ= -2.2417 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1059.9779 YYYY= -508.1886 ZZZZ= -222.0381 XXXY= 204.1093 XXXZ= -26.5689 YYYX= 238.1957 YYYZ= -7.2234 ZZZX= -50.0109 ZZZY= -11.2471 XXYY= -226.1350 XXZZ= -271.9768 YYZZ= -120.0249 XXYZ= 6.9657 YYXZ= -7.2127 ZZXY= 93.0595 N-N= 2.849052261736D+02 E-N=-1.231896533403D+03 KE= 2.866401956406D+02 Exact polarizability: 50.268 1.322 53.178 0.329 1.509 50.625 Approx polarizability: 68.262 1.812 70.683 0.221 1.951 69.430 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -11.1623 -3.3470 -2.7452 -0.0011 0.0010 0.0011 Low frequencies --- 131.0191 213.9810 255.7910 Diagonal vibrational polarizability: 19.8740618 27.3181658 6.1885117 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 -- 131.0185 213.9809 255.7910 Red. masses -- 2.1576 1.1221 2.6861 Frc consts -- 0.0218 0.0303 0.1035 IR Inten -- 5.0897 3.4312 28.8923 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 -0.08 -0.01 0.02 0.04 -0.04 0.14 -0.03 2 1 -0.01 -0.10 0.12 0.00 0.03 0.33 0.03 0.16 0.28 3 1 0.10 0.09 -0.18 -0.06 0.27 -0.09 -0.11 0.43 -0.17 4 1 0.05 -0.27 -0.19 0.01 -0.21 -0.09 -0.07 -0.09 -0.18 5 6 0.11 0.04 -0.07 -0.02 -0.01 0.01 -0.01 0.00 -0.01 6 1 0.11 0.09 -0.37 -0.02 -0.02 0.07 -0.02 0.04 0.00 7 1 0.38 0.10 0.05 -0.08 -0.02 -0.01 -0.03 0.09 0.04 8 6 -0.04 -0.02 0.03 0.02 0.01 -0.01 0.04 -0.10 0.00 9 1 -0.04 -0.12 0.16 0.02 -0.33 0.15 0.04 -0.01 -0.12 10 1 0.06 0.02 -0.02 0.34 0.12 -0.20 -0.05 -0.14 0.21 11 1 -0.19 0.02 -0.01 -0.27 0.24 0.00 0.19 -0.28 -0.04 12 6 0.03 0.10 0.03 -0.02 -0.03 -0.02 -0.08 0.13 -0.01 13 1 0.01 0.31 0.15 -0.05 0.23 0.12 -0.07 0.04 -0.11 14 1 0.23 0.04 0.00 0.23 -0.21 0.02 -0.20 0.25 -0.05 15 1 -0.15 0.01 -0.04 -0.25 -0.14 -0.20 -0.01 0.17 0.14 16 7 0.04 0.02 -0.02 -0.01 0.00 0.01 -0.04 0.03 -0.05 17 8 -0.17 -0.06 0.09 0.05 0.01 -0.02 0.14 -0.20 0.08 18 1 -0.12 -0.05 0.33 -0.04 0.09 -0.11 -0.27 0.21 0.01 4 5 6 A A A Frequencies -- 268.1203 287.5485 341.9792 Red. masses -- 1.0618 1.1492 1.5392 Frc consts -- 0.0450 0.0560 0.1061 IR Inten -- 1.7296 0.0596 50.7818 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.05 0.00 -0.03 0.08 -0.04 2 1 0.01 -0.01 0.17 0.02 0.07 -0.43 0.06 0.11 0.10 3 1 0.00 0.14 -0.07 -0.01 -0.30 0.20 -0.03 0.22 -0.12 4 1 0.03 -0.14 -0.07 -0.05 0.43 0.21 -0.10 -0.03 -0.14 5 6 -0.02 -0.01 0.01 0.00 0.00 -0.02 0.04 0.07 0.02 6 1 -0.02 -0.06 0.04 0.00 0.03 -0.03 0.03 0.15 0.01 7 1 -0.07 -0.02 -0.01 0.02 0.01 -0.01 0.11 0.03 0.03 8 6 0.00 0.03 0.00 0.02 -0.05 0.02 0.02 -0.10 0.04 9 1 0.00 0.41 -0.20 0.02 -0.11 0.01 0.02 -0.09 -0.01 10 1 -0.37 -0.11 0.18 0.07 -0.04 0.06 0.00 -0.11 0.17 11 1 0.34 -0.21 0.01 0.00 -0.07 0.00 0.07 -0.22 -0.01 12 6 0.03 -0.03 -0.01 -0.02 0.04 0.00 -0.04 -0.08 -0.05 13 1 0.00 0.24 0.15 -0.06 0.36 0.17 -0.04 -0.06 -0.08 14 1 0.30 -0.21 0.03 0.28 -0.13 0.02 -0.05 -0.16 0.00 15 1 -0.20 -0.14 -0.21 -0.31 -0.10 -0.17 -0.05 -0.09 -0.13 16 7 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.02 -0.01 0.00 17 8 -0.02 0.02 -0.01 0.02 -0.04 0.00 -0.01 0.08 0.03 18 1 -0.13 0.12 -0.06 0.04 -0.06 0.02 0.57 -0.51 0.21 7 8 9 A A A Frequencies -- 355.2751 392.7372 433.7956 Red. masses -- 2.1914 1.6724 2.5018 Frc consts -- 0.1630 0.1520 0.2774 IR Inten -- 4.4307 27.3943 3.5599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.13 0.12 -0.04 0.04 0.08 -0.05 -0.10 0.13 2 1 0.12 0.18 0.12 0.01 0.06 0.21 -0.21 -0.16 0.20 3 1 -0.19 0.14 0.17 -0.15 0.11 0.08 -0.18 -0.19 0.23 4 1 0.01 0.21 0.18 0.03 -0.02 0.07 0.26 -0.13 0.24 5 6 0.11 0.01 -0.11 -0.02 -0.05 -0.04 -0.07 0.13 0.01 6 1 0.10 0.14 -0.32 -0.03 0.00 0.01 -0.07 0.09 0.10 7 1 0.35 -0.04 -0.05 -0.04 -0.05 -0.04 -0.15 0.20 0.02 8 6 -0.16 0.02 0.06 -0.02 0.07 -0.08 -0.03 -0.13 -0.04 9 1 -0.16 0.11 0.21 -0.02 0.15 -0.13 -0.03 -0.22 0.00 10 1 -0.24 -0.01 0.02 -0.08 0.05 -0.18 0.04 -0.10 0.15 11 1 -0.24 -0.02 0.00 0.04 0.15 -0.01 -0.08 -0.26 -0.14 12 6 0.05 -0.12 -0.04 0.08 0.07 0.08 0.16 0.03 -0.10 13 1 0.06 -0.24 -0.05 0.07 0.08 0.24 0.16 -0.09 0.08 14 1 -0.02 -0.18 0.02 0.20 0.17 -0.02 0.24 0.03 -0.13 15 1 0.16 -0.07 -0.13 0.08 0.07 0.13 0.27 0.08 -0.18 16 7 0.00 0.00 0.01 -0.03 -0.03 -0.02 -0.04 0.07 -0.12 17 8 0.03 -0.05 -0.04 0.00 -0.08 -0.04 0.01 0.03 0.06 18 1 -0.18 0.19 0.00 0.48 -0.57 0.10 -0.03 0.08 0.05 10 11 12 A A A Frequencies -- 448.7893 551.6978 736.4434 Red. masses -- 2.1562 3.0577 4.1983 Frc consts -- 0.2559 0.5483 1.3415 IR Inten -- 6.2395 2.2763 21.8822 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.02 0.05 -0.01 -0.05 -0.02 0.26 0.01 0.00 2 1 0.17 0.02 0.10 -0.29 -0.16 -0.03 0.25 0.00 -0.01 3 1 0.06 0.02 0.09 0.23 -0.12 -0.07 0.26 0.00 0.00 4 1 0.24 0.03 0.08 0.04 -0.20 -0.09 0.24 0.01 -0.01 5 6 -0.05 -0.07 0.04 -0.10 0.03 -0.11 -0.18 0.30 -0.10 6 1 -0.02 -0.25 0.25 -0.10 0.04 -0.08 -0.18 0.26 -0.05 7 1 -0.31 0.01 -0.01 -0.14 0.05 -0.12 -0.16 0.33 -0.08 8 6 -0.11 -0.01 0.06 0.08 0.12 0.22 -0.04 -0.05 -0.10 9 1 -0.12 0.07 0.32 0.08 0.05 0.17 -0.04 0.01 -0.08 10 1 -0.21 -0.04 0.03 0.12 0.14 0.31 -0.10 -0.08 -0.22 11 1 -0.29 -0.08 -0.06 0.07 0.04 0.16 -0.06 0.00 -0.08 12 6 -0.06 0.08 -0.12 0.02 -0.03 -0.06 -0.09 -0.14 0.21 13 1 -0.06 0.20 -0.29 0.03 -0.16 -0.12 -0.09 -0.13 0.18 14 1 -0.16 0.07 -0.08 -0.06 -0.23 0.09 -0.08 -0.14 0.21 15 1 -0.18 0.03 -0.02 0.13 0.01 -0.31 -0.09 -0.14 0.19 16 7 0.13 0.01 -0.05 -0.02 0.18 0.07 0.01 -0.03 -0.01 17 8 -0.03 -0.02 -0.01 0.01 -0.16 -0.08 0.03 -0.07 -0.01 18 1 0.18 -0.25 0.00 0.17 -0.31 0.01 0.00 -0.01 0.11 13 14 15 A A A Frequencies -- 838.3758 931.3985 982.3829 Red. masses -- 3.2780 2.4716 2.3486 Frc consts -- 1.3575 1.2633 1.3354 IR Inten -- 96.0540 22.4952 11.8474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.05 -0.01 -0.18 0.00 -0.04 0.10 -0.02 -0.07 2 1 0.25 0.09 0.00 -0.17 0.00 0.06 0.19 0.02 0.13 3 1 -0.29 0.06 -0.02 -0.29 -0.05 0.03 -0.38 0.01 0.08 4 1 -0.27 0.09 0.02 0.09 0.00 0.07 0.35 0.10 0.10 5 6 -0.09 0.20 -0.02 0.09 0.02 -0.04 0.01 -0.05 0.01 6 1 -0.06 0.05 0.03 0.14 -0.33 0.29 0.00 0.05 -0.05 7 1 -0.04 0.13 -0.04 -0.37 0.22 -0.11 0.05 0.00 0.05 8 6 0.08 0.05 0.17 0.05 0.03 -0.01 0.03 0.12 0.14 9 1 0.08 0.24 0.24 0.04 0.08 0.28 0.04 -0.10 -0.01 10 1 -0.12 -0.04 -0.23 -0.05 -0.01 0.09 0.15 0.16 0.35 11 1 0.03 0.23 0.25 -0.16 -0.16 -0.22 0.07 -0.08 0.04 12 6 0.06 0.03 -0.12 -0.04 -0.09 0.16 -0.07 -0.07 0.03 13 1 0.05 0.18 -0.14 -0.03 0.02 -0.04 -0.09 -0.08 0.36 14 1 0.05 0.19 -0.22 -0.10 -0.08 0.17 0.18 0.23 -0.25 15 1 -0.12 -0.05 0.22 -0.09 -0.12 0.12 0.05 -0.02 0.18 16 7 0.09 -0.25 -0.01 0.16 0.07 -0.12 -0.11 -0.03 -0.18 17 8 0.01 -0.03 -0.02 -0.02 -0.01 -0.01 0.00 0.03 0.03 18 1 -0.05 0.07 0.11 -0.02 0.06 0.22 0.01 0.00 -0.08 16 17 18 A A A Frequencies -- 1032.7691 1075.1495 1122.3030 Red. masses -- 1.2969 1.1953 1.4493 Frc consts -- 0.8150 0.8141 1.0755 IR Inten -- 20.1268 0.3358 37.9172 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.01 0.00 0.00 0.08 0.00 0.00 0.02 2 1 0.29 0.06 -0.02 0.00 0.00 -0.16 0.01 0.01 0.00 3 1 -0.05 0.10 -0.04 0.38 0.06 -0.09 0.07 0.00 -0.01 4 1 -0.18 0.09 0.01 -0.36 -0.07 -0.11 -0.05 -0.01 -0.01 5 6 0.10 0.03 -0.04 0.01 0.00 0.00 0.02 0.05 0.06 6 1 0.13 -0.21 0.39 0.01 -0.01 0.03 0.02 0.05 0.13 7 1 -0.38 0.08 -0.19 -0.03 0.00 -0.02 0.02 -0.11 -0.02 8 6 -0.04 -0.01 0.02 0.06 0.03 -0.03 -0.06 0.07 -0.04 9 1 -0.04 -0.09 -0.22 0.05 0.09 0.35 -0.06 -0.31 -0.18 10 1 0.10 0.04 -0.01 -0.13 -0.04 0.10 0.21 0.17 0.43 11 1 0.13 0.09 0.15 -0.21 -0.16 -0.27 0.08 -0.24 -0.16 12 6 -0.03 0.04 -0.02 -0.06 -0.03 -0.04 0.06 -0.06 -0.03 13 1 -0.02 -0.17 0.14 -0.08 -0.11 0.38 0.04 0.27 -0.15 14 1 0.07 -0.08 0.03 0.23 0.18 -0.27 -0.08 0.19 -0.15 15 1 0.15 0.12 -0.23 0.14 0.07 0.08 -0.20 -0.17 0.40 16 7 -0.05 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.05 17 8 -0.02 -0.01 -0.02 0.00 0.00 0.00 -0.02 -0.04 -0.08 18 1 -0.03 0.11 0.39 0.00 0.01 0.04 -0.04 0.06 0.23 19 20 21 A A A Frequencies -- 1132.6466 1183.8772 1219.4572 Red. masses -- 1.2688 3.3415 1.2619 Frc consts -- 0.9590 2.7594 1.1056 IR Inten -- 6.7044 90.6497 8.1746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.10 0.01 0.00 0.04 -0.05 -0.03 0.03 0.05 2 1 0.51 0.10 -0.01 -0.13 -0.01 0.11 -0.10 0.00 -0.10 3 1 -0.23 0.16 -0.07 -0.07 -0.11 0.06 0.25 -0.01 -0.02 4 1 -0.30 0.16 0.05 0.32 -0.02 0.03 -0.12 -0.09 -0.06 5 6 -0.04 0.01 0.04 0.08 0.10 0.30 0.03 0.02 0.01 6 1 -0.02 -0.08 -0.21 0.08 0.08 0.16 0.08 -0.31 -0.14 7 1 0.13 0.13 0.16 0.30 0.12 0.40 -0.04 0.43 0.19 8 6 -0.01 0.05 -0.04 0.04 -0.04 0.00 -0.07 -0.03 0.05 9 1 -0.01 -0.13 0.03 0.04 0.13 0.11 -0.07 -0.08 -0.33 10 1 0.07 0.08 0.25 -0.10 -0.10 -0.16 0.16 0.06 -0.08 11 1 -0.03 -0.18 -0.19 -0.08 0.07 0.02 0.20 0.12 0.25 12 6 -0.01 0.04 0.03 -0.07 0.05 0.00 -0.02 -0.04 -0.01 13 1 0.01 -0.10 -0.03 -0.06 -0.24 0.23 -0.03 0.02 0.11 14 1 -0.03 -0.15 0.16 0.11 -0.13 0.07 0.08 0.10 -0.14 15 1 0.07 0.07 -0.20 0.18 0.16 -0.21 0.03 -0.02 0.13 16 7 0.05 0.02 0.01 -0.01 0.00 -0.02 0.06 0.02 -0.04 17 8 0.00 -0.01 -0.01 -0.06 -0.10 -0.23 -0.01 -0.01 0.00 18 1 0.02 -0.12 -0.33 -0.12 0.01 0.05 0.00 -0.14 -0.40 22 23 24 A A A Frequencies -- 1275.9266 1289.1044 1329.6326 Red. masses -- 2.0440 1.8694 1.7304 Frc consts -- 1.9606 1.8303 1.8025 IR Inten -- 6.0127 1.5318 19.4509 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.11 -0.02 0.10 0.00 0.04 0.03 -0.05 2 1 -0.02 -0.01 -0.26 -0.34 -0.03 -0.01 -0.11 -0.03 0.13 3 1 0.35 0.10 -0.06 0.20 -0.19 0.09 -0.11 -0.11 0.09 4 1 -0.35 -0.13 -0.13 0.21 -0.19 -0.09 0.15 0.02 -0.01 5 6 0.04 -0.02 0.04 -0.03 0.03 -0.03 0.09 0.04 -0.04 6 1 0.01 0.18 0.12 0.00 -0.14 -0.01 0.14 -0.30 0.04 7 1 -0.01 0.12 0.09 0.06 -0.11 -0.07 -0.25 0.48 0.06 8 6 0.03 0.03 0.05 -0.04 0.09 -0.01 0.06 0.02 -0.04 9 1 0.03 0.02 0.03 -0.04 -0.29 -0.05 0.05 -0.02 0.24 10 1 -0.03 0.01 0.01 0.12 0.15 0.29 -0.18 -0.06 0.14 11 1 -0.06 -0.01 -0.02 0.12 -0.24 -0.14 -0.15 -0.04 -0.17 12 6 0.08 0.03 0.09 -0.04 0.09 0.02 0.05 0.01 -0.03 13 1 0.11 0.06 -0.45 -0.01 -0.29 0.04 0.05 0.06 -0.07 14 1 -0.25 -0.12 0.29 0.10 -0.22 0.17 -0.13 -0.01 0.04 15 1 -0.22 -0.12 -0.18 0.10 0.14 -0.31 -0.12 -0.07 0.08 16 7 -0.11 -0.05 -0.18 0.07 -0.18 0.00 -0.13 -0.06 0.10 17 8 -0.02 0.00 -0.03 0.01 0.01 0.03 -0.02 -0.01 0.02 18 1 -0.03 0.03 0.01 0.01 0.01 0.00 -0.03 -0.14 -0.46 25 26 27 A A A Frequencies -- 1397.4354 1433.1537 1444.7441 Red. masses -- 1.1760 1.1976 1.1429 Frc consts -- 1.3531 1.4492 1.4055 IR Inten -- 17.1663 3.0446 6.6431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.08 0.00 -0.01 2 1 0.07 0.03 -0.01 -0.10 -0.04 0.03 0.40 0.18 0.09 3 1 0.04 0.00 -0.02 -0.08 0.00 0.02 0.42 -0.11 -0.11 4 1 0.04 -0.02 0.01 -0.06 0.04 -0.01 0.38 -0.03 0.14 5 6 0.07 0.04 -0.01 0.00 -0.09 -0.02 0.00 0.00 0.00 6 1 0.02 0.47 0.45 -0.10 0.63 0.05 0.00 -0.05 -0.03 7 1 -0.06 -0.31 -0.24 -0.19 0.53 0.22 -0.01 0.03 0.01 8 6 -0.01 -0.01 0.00 -0.03 0.00 -0.04 0.00 0.00 -0.01 9 1 -0.01 0.05 0.00 -0.02 0.03 0.19 0.00 0.02 0.06 10 1 0.10 0.03 -0.02 0.11 0.05 0.19 0.00 0.00 0.05 11 1 0.05 -0.02 0.01 0.16 0.09 0.10 0.00 0.03 0.02 12 6 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.03 0.06 13 1 -0.01 0.00 0.00 -0.01 0.05 -0.05 0.00 0.14 -0.30 14 1 0.05 -0.03 0.00 0.07 0.04 -0.05 0.12 0.31 -0.21 15 1 0.05 0.03 0.03 0.10 0.05 -0.07 0.11 0.02 -0.35 16 7 0.03 0.01 -0.01 0.04 -0.03 0.03 -0.03 -0.01 0.02 17 8 -0.05 -0.03 0.04 0.00 0.01 -0.02 0.00 0.00 0.00 18 1 -0.10 -0.15 -0.58 -0.01 0.05 0.12 0.00 0.02 0.02 28 29 30 A A A Frequencies -- 1451.9986 1486.2313 1495.8236 Red. masses -- 1.1445 1.0447 1.0611 Frc consts -- 1.4217 1.3596 1.3989 IR Inten -- 9.2554 0.1109 5.4130 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.01 -0.01 0.01 0.03 0.02 0.02 0.00 2 1 0.20 0.09 -0.01 0.12 0.06 -0.38 0.00 0.01 -0.06 3 1 0.22 -0.03 -0.07 -0.14 0.10 0.01 -0.19 -0.12 0.15 4 1 0.18 -0.04 0.06 0.19 -0.29 -0.08 -0.12 -0.17 -0.16 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 6 1 0.00 -0.10 -0.03 0.00 0.02 -0.01 0.00 -0.07 0.08 7 1 0.04 -0.05 -0.01 -0.02 0.00 0.00 0.10 -0.02 0.01 8 6 -0.02 -0.04 -0.06 0.02 0.01 -0.01 0.01 -0.05 -0.01 9 1 -0.02 0.24 0.35 0.02 -0.24 -0.08 0.01 0.40 -0.29 10 1 0.19 0.05 0.37 -0.29 -0.10 0.16 0.20 0.04 0.39 11 1 0.16 0.31 0.24 -0.09 0.20 0.07 -0.44 0.25 -0.03 12 6 0.02 0.03 -0.04 -0.02 -0.02 -0.02 -0.01 0.00 0.02 13 1 0.01 -0.14 0.24 -0.05 0.39 -0.03 0.01 -0.11 -0.22 14 1 -0.14 -0.25 0.19 0.01 -0.23 0.12 0.23 0.07 -0.10 15 1 -0.16 -0.05 0.27 0.40 0.18 0.16 -0.04 -0.01 -0.03 16 7 -0.02 0.00 -0.04 0.00 0.00 0.00 0.01 -0.01 0.01 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.01 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 31 32 33 A A A Frequencies -- 1501.2765 1503.5796 1513.6741 Red. masses -- 1.1040 1.0817 1.0911 Frc consts -- 1.4660 1.4408 1.4729 IR Inten -- 3.4290 1.1152 25.3952 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.01 0.03 -0.03 0.01 0.02 0.00 -0.02 2 1 -0.06 -0.02 -0.14 -0.33 -0.16 -0.12 -0.10 -0.05 0.37 3 1 -0.29 -0.07 0.17 -0.07 0.39 -0.19 0.13 -0.18 0.05 4 1 -0.15 -0.21 -0.20 0.01 0.26 0.17 -0.26 0.20 0.00 5 6 0.00 0.04 0.02 0.00 0.03 0.01 0.02 0.02 0.05 6 1 0.02 -0.15 -0.03 0.03 -0.14 0.00 0.02 -0.02 -0.37 7 1 0.04 -0.16 -0.07 0.05 -0.12 -0.06 -0.30 -0.16 -0.17 8 6 -0.03 -0.02 -0.04 0.00 -0.01 -0.04 -0.01 -0.01 0.00 9 1 -0.02 0.07 0.35 -0.01 -0.16 0.21 -0.01 0.15 0.07 10 1 0.14 0.04 0.04 -0.15 -0.06 0.19 0.14 0.05 0.04 11 1 0.28 0.04 0.13 0.16 0.23 0.19 0.02 0.00 0.01 12 6 0.01 -0.04 0.03 -0.02 0.00 0.04 -0.03 -0.02 0.01 13 1 -0.02 0.23 0.13 0.01 -0.15 -0.33 -0.03 0.31 -0.19 14 1 -0.30 0.31 -0.10 0.34 0.07 -0.13 0.13 -0.20 0.09 15 1 0.09 0.00 -0.41 -0.04 -0.02 -0.02 0.35 0.16 0.13 16 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.03 17 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.00 -0.02 -0.04 0.01 -0.03 -0.05 0.00 -0.01 -0.01 34 35 36 A A A Frequencies -- 1521.5138 1530.1920 1540.4701 Red. masses -- 1.0549 1.0764 1.0726 Frc consts -- 1.4389 1.4850 1.4997 IR Inten -- 32.9663 17.1329 51.2503 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.01 -0.02 -0.01 -0.01 -0.02 0.01 2 1 -0.03 -0.02 -0.33 -0.18 -0.09 0.20 -0.17 -0.07 -0.17 3 1 -0.11 0.26 -0.10 0.15 0.10 -0.12 0.04 0.33 -0.20 4 1 0.23 -0.09 0.05 -0.06 0.30 0.15 0.20 0.14 0.18 5 6 0.00 0.00 -0.01 -0.03 0.00 -0.06 0.02 0.01 0.04 6 1 0.01 -0.10 0.01 -0.01 -0.16 0.44 0.00 0.13 -0.31 7 1 0.04 0.08 0.05 0.43 0.08 0.16 -0.32 -0.05 -0.12 8 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 9 1 -0.02 0.36 0.14 0.00 0.11 -0.07 0.01 0.16 -0.24 10 1 0.43 0.16 -0.27 0.08 0.03 0.10 0.08 0.02 0.15 11 1 0.10 -0.36 -0.16 -0.10 0.04 -0.02 -0.27 0.06 -0.07 12 6 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 -0.01 13 1 0.00 0.07 -0.17 -0.04 0.34 0.12 -0.01 0.05 0.28 14 1 0.17 -0.13 0.03 -0.22 -0.03 0.08 -0.33 0.13 0.01 15 1 0.12 0.07 0.14 0.26 0.10 -0.08 -0.03 -0.03 -0.23 16 7 -0.04 -0.01 0.03 0.00 -0.02 -0.01 0.02 -0.04 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.03 0.00 0.00 -0.01 0.00 -0.02 -0.02 37 38 39 A A A Frequencies -- 3074.3828 3085.3239 3088.6262 Red. masses -- 1.0558 1.0316 1.0312 Frc consts -- 5.8795 5.7857 5.7961 IR Inten -- 9.0036 1.7942 2.2438 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.04 0.00 -0.01 2 1 0.01 -0.04 0.00 0.08 -0.22 0.00 -0.15 0.41 0.00 3 1 0.01 0.02 0.03 0.06 0.10 0.17 -0.11 -0.19 -0.34 4 1 0.02 0.03 -0.05 0.09 0.14 -0.23 -0.16 -0.25 0.42 5 6 -0.03 0.02 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.59 0.08 -0.01 0.08 0.01 0.00 0.06 0.01 0.00 7 1 -0.25 -0.33 0.65 -0.04 -0.05 0.10 -0.02 -0.03 0.05 8 6 0.00 0.00 0.01 -0.01 -0.02 -0.03 -0.01 -0.01 -0.01 9 1 -0.12 0.00 0.00 0.51 0.00 0.00 0.17 0.00 0.00 10 1 0.04 -0.09 0.00 -0.17 0.46 -0.01 -0.05 0.14 0.00 11 1 0.05 0.06 -0.10 -0.19 -0.26 0.42 -0.05 -0.07 0.12 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 13 1 -0.04 0.00 0.00 -0.09 -0.01 -0.01 -0.34 -0.02 -0.02 14 1 0.01 0.01 0.02 0.02 0.03 0.05 0.07 0.15 0.22 15 1 0.01 -0.03 0.00 0.04 -0.07 0.00 0.14 -0.30 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 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 -- 3094.7231 3146.7434 3182.0292 Red. masses -- 1.0329 1.1152 1.1084 Frc consts -- 5.8286 6.5060 6.6125 IR Inten -- 1.2548 4.2675 0.0203 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.04 2 1 -0.09 0.23 0.00 0.01 -0.03 0.00 -0.18 0.48 0.01 3 1 -0.06 -0.11 -0.19 0.00 0.00 0.01 -0.04 -0.07 -0.10 4 1 -0.09 -0.15 0.24 0.00 -0.01 0.02 0.16 0.25 -0.42 5 6 0.00 0.00 -0.01 -0.08 -0.03 0.04 0.00 0.00 0.00 6 1 0.08 0.01 0.00 0.79 0.10 0.00 0.00 0.00 0.00 7 1 -0.04 -0.05 0.10 0.18 0.26 -0.50 0.00 0.00 0.00 8 6 0.00 -0.01 -0.01 0.01 0.00 0.00 0.04 0.03 -0.03 9 1 0.18 0.00 0.00 -0.04 0.00 0.00 -0.34 0.01 -0.01 10 1 -0.06 0.16 0.00 0.00 0.00 0.00 0.07 -0.16 0.00 11 1 -0.07 -0.09 0.16 -0.02 -0.03 0.04 -0.17 -0.24 0.39 12 6 -0.02 -0.02 0.03 0.00 0.00 0.00 -0.02 0.01 0.00 13 1 0.51 0.04 0.03 -0.02 0.00 0.00 0.16 0.02 0.01 14 1 -0.11 -0.22 -0.33 0.00 -0.01 -0.01 0.00 0.01 0.01 15 1 -0.21 0.44 -0.01 -0.01 0.04 0.00 0.07 -0.15 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3184.4762 3186.2283 3189.6638 Red. masses -- 1.1086 1.1087 1.1082 Frc consts -- 6.6236 6.6313 6.6431 IR Inten -- 1.0970 0.5316 0.8766 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.03 0.00 -0.02 0.01 0.00 -0.02 0.02 2 1 -0.13 0.36 0.01 -0.05 0.14 0.00 -0.06 0.16 0.00 3 1 -0.02 -0.05 -0.07 -0.01 -0.02 -0.03 -0.03 -0.05 -0.07 4 1 0.12 0.20 -0.33 0.05 0.08 -0.13 0.06 0.09 -0.16 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.05 0.01 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 7 1 0.01 0.02 -0.04 0.01 0.02 -0.03 0.00 0.00 0.01 8 6 -0.07 0.00 0.03 0.02 -0.07 0.03 0.04 -0.04 0.01 9 1 0.64 0.00 0.00 -0.13 -0.01 0.01 -0.32 -0.01 0.00 10 1 0.07 -0.23 0.01 -0.23 0.60 -0.01 -0.15 0.42 -0.01 11 1 0.14 0.21 -0.33 0.17 0.22 -0.36 0.04 0.04 -0.08 12 6 0.01 -0.01 0.00 -0.05 0.02 -0.01 0.07 -0.03 0.01 13 1 -0.10 -0.01 -0.01 0.40 0.03 0.03 -0.56 -0.05 -0.04 14 1 0.00 -0.02 -0.02 0.00 0.03 0.03 -0.01 -0.05 -0.07 15 1 -0.05 0.11 0.00 0.16 -0.34 0.00 -0.22 0.48 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 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 -- 3198.9619 3206.3196 3824.5552 Red. masses -- 1.1082 1.1083 1.0678 Frc consts -- 6.6815 6.7130 9.2024 IR Inten -- 0.1515 0.3630 105.1249 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.07 0.00 -0.01 -0.02 0.00 0.00 0.00 2 1 -0.16 0.43 -0.01 -0.04 0.11 0.00 0.00 0.00 0.00 3 1 0.23 0.39 0.68 0.06 0.09 0.16 0.00 0.00 0.00 4 1 -0.07 -0.13 0.19 -0.01 -0.02 0.04 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 -0.01 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.02 0.01 -0.03 -0.07 -0.06 0.00 0.00 0.00 13 1 -0.09 0.00 0.00 0.26 0.01 0.01 0.00 0.00 0.00 14 1 -0.05 -0.11 -0.16 0.22 0.44 0.67 0.00 0.00 0.00 15 1 0.03 -0.07 0.00 -0.18 0.37 -0.01 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.72 -0.66 0.18 ------------------- - 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 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 7 and mass 14.00307 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 90.09189 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 396.39482 673.34139 674.98711 X -0.06740 0.85929 -0.50704 Y 0.88250 -0.18574 -0.43208 Z 0.46546 0.47658 0.74580 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21850 0.12863 0.12832 Rotational constants (GHZ): 4.55289 2.68028 2.67374 Zero-point vibrational energy 443290.1 (Joules/Mol) 105.94889 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 188.51 307.87 368.03 385.76 413.72 (Kelvin) 492.03 511.16 565.06 624.13 645.71 793.77 1059.58 1206.23 1340.07 1413.43 1485.92 1546.90 1614.74 1629.62 1703.33 1754.52 1835.77 1854.73 1913.04 2010.60 2061.99 2078.66 2089.10 2138.35 2152.15 2160.00 2163.31 2177.84 2189.12 2201.60 2216.39 4423.35 4439.09 4443.84 4452.61 4527.46 4578.22 4581.75 4584.27 4589.21 4602.59 4613.17 5502.67 Zero-point correction= 0.168840 (Hartree/Particle) Thermal correction to Energy= 0.176528 Thermal correction to Enthalpy= 0.177473 Thermal correction to Gibbs Free Energy= 0.138229 Sum of electronic and zero-point Energies= -289.225866 Sum of electronic and thermal Energies= -289.218178 Sum of electronic and thermal Enthalpies= -289.217234 Sum of electronic and thermal Free Energies= -289.256477 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.773 28.603 82.595 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.691 Vibrational 108.996 22.641 16.498 Vibration 1 0.612 1.922 2.931 Vibration 2 0.644 1.820 2.009 Vibration 3 0.666 1.753 1.690 Vibration 4 0.673 1.732 1.608 Vibration 5 0.685 1.697 1.488 Vibration 6 0.721 1.592 1.203 Vibration 7 0.731 1.564 1.143 Vibration 8 0.760 1.486 0.990 Vibration 9 0.795 1.397 0.846 Vibration 10 0.808 1.364 0.799 Vibration 11 0.907 1.136 0.541 Q Log10(Q) Ln(Q) Total Bot 0.262559D-63 -63.580773 -146.400140 Total V=0 0.120284D+15 14.080209 32.420880 Vib (Bot) 0.514124D-76 -76.288932 -175.661758 Vib (Bot) 1 0.155561D+01 0.191900 0.441865 Vib (Bot) 2 0.926703D+00 -0.033059 -0.076122 Vib (Bot) 3 0.760899D+00 -0.118673 -0.273255 Vib (Bot) 4 0.721490D+00 -0.141770 -0.326436 Vib (Bot) 5 0.665933D+00 -0.176569 -0.406566 Vib (Bot) 6 0.542291D+00 -0.265767 -0.611952 Vib (Bot) 7 0.517528D+00 -0.286066 -0.658692 Vib (Bot) 8 0.456231D+00 -0.340816 -0.784757 Vib (Bot) 9 0.400469D+00 -0.397431 -0.915119 Vib (Bot) 10 0.382486D+00 -0.417384 -0.961063 Vib (Bot) 11 0.283990D+00 -0.546697 -1.258816 Vib (V=0) 0.235532D+02 1.372050 3.159262 Vib (V=0) 1 0.213399D+01 0.329192 0.757992 Vib (V=0) 2 0.155299D+01 0.191167 0.440179 Vib (V=0) 3 0.141048D+01 0.149366 0.343928 Vib (V=0) 4 0.137781D+01 0.139189 0.320494 Vib (V=0) 5 0.133275D+01 0.124748 0.287242 Vib (V=0) 6 0.123762D+01 0.092586 0.213188 Vib (V=0) 7 0.121961D+01 0.086220 0.198529 Vib (V=0) 8 0.117687D+01 0.070727 0.162854 Vib (V=0) 9 0.114061D+01 0.057135 0.131559 Vib (V=0) 10 0.112952D+01 0.052894 0.121793 Vib (V=0) 11 0.107502D+01 0.031417 0.072341 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.151941D+06 5.181676 11.931249 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000395 -0.000001616 -0.000000067 2 1 -0.000000361 -0.000001163 -0.000000476 3 1 0.000000522 -0.000001183 -0.000000468 4 1 0.000000212 -0.000000873 -0.000000448 5 6 0.000001210 -0.000000176 -0.000000360 6 1 0.000000345 0.000001160 0.000000350 7 1 0.000000704 0.000000444 0.000000487 8 6 -0.000000478 0.000000031 -0.000000763 9 1 -0.000001102 0.000001020 0.000000402 10 1 -0.000001595 0.000000339 -0.000000023 11 1 -0.000000754 0.000000062 0.000000602 12 6 0.000000520 0.000000997 -0.000000801 13 1 -0.000000530 0.000000711 0.000000169 14 1 0.000000415 -0.000000141 -0.000000321 15 1 -0.000001248 -0.000000645 0.000000408 16 7 -0.000000755 0.000001150 0.000001362 17 8 0.000001427 0.000000202 -0.000000213 18 1 0.000001862 -0.000000318 0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001862 RMS 0.000000781 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001045 RMS 0.000000230 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 --- 0.00170 0.00323 0.00369 0.00413 0.00540 Eigenvalues --- 0.04625 0.04757 0.04793 0.04875 0.04928 Eigenvalues --- 0.04933 0.05090 0.05154 0.05248 0.05546 Eigenvalues --- 0.07388 0.09341 0.12524 0.12620 0.13045 Eigenvalues --- 0.13394 0.14024 0.15144 0.16696 0.17050 Eigenvalues --- 0.17157 0.17629 0.18088 0.19287 0.19459 Eigenvalues --- 0.22425 0.28790 0.29075 0.30054 0.32443 Eigenvalues --- 0.33918 0.34366 0.34892 0.35012 0.35042 Eigenvalues --- 0.35121 0.35278 0.35370 0.35598 0.35781 Eigenvalues --- 0.35977 0.46452 0.52568 Angle between quadratic step and forces= 70.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000565 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 2.05990 0.00000 0.00000 0.00000 0.00000 2.05990 R2 2.05786 0.00000 0.00000 0.00000 0.00000 2.05786 R3 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R4 2.84279 0.00000 0.00000 0.00000 0.00000 2.84279 R5 2.06519 0.00000 0.00000 0.00000 0.00000 2.06519 R6 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R7 2.93433 0.00000 0.00000 0.00000 0.00000 2.93434 R8 2.59581 0.00000 0.00000 0.00000 0.00000 2.59581 R9 2.06110 0.00000 0.00000 0.00000 0.00000 2.06110 R10 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R11 2.06130 0.00000 0.00000 0.00000 0.00000 2.06130 R12 2.84179 0.00000 0.00000 0.00000 0.00000 2.84179 R13 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R14 2.05739 0.00000 0.00000 0.00000 0.00000 2.05739 R15 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R16 2.85203 0.00000 0.00000 0.00000 0.00000 2.85203 R17 1.82691 0.00000 0.00000 0.00000 0.00000 1.82691 A1 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A2 1.91480 0.00000 0.00000 0.00000 0.00000 1.91480 A3 1.90058 0.00000 0.00000 0.00000 0.00000 1.90057 A4 1.93015 0.00000 0.00000 0.00000 0.00000 1.93015 A5 1.89675 0.00000 0.00000 0.00000 0.00000 1.89675 A6 1.90354 0.00000 0.00000 0.00000 0.00000 1.90354 A7 1.92556 0.00000 0.00000 0.00000 0.00000 1.92556 A8 1.83247 0.00000 0.00000 0.00000 0.00000 1.83247 A9 1.91739 0.00000 0.00000 0.00000 0.00000 1.91739 A10 1.84941 0.00000 0.00000 0.00000 0.00000 1.84941 A11 2.00115 0.00000 0.00000 0.00000 0.00000 2.00115 A12 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A13 1.91455 0.00000 0.00000 0.00000 0.00000 1.91455 A14 1.92143 0.00000 0.00000 0.00000 0.00000 1.92143 A15 1.90461 0.00000 0.00000 0.00000 0.00000 1.90461 A16 1.91577 0.00000 0.00000 0.00000 0.00000 1.91577 A17 1.90012 0.00000 0.00000 0.00000 0.00000 1.90012 A18 1.90714 0.00000 0.00000 0.00000 0.00000 1.90714 A19 1.92061 0.00000 0.00000 0.00000 0.00000 1.92061 A20 1.92042 0.00000 0.00000 0.00000 0.00000 1.92042 A21 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A22 1.93283 0.00000 0.00000 0.00000 0.00000 1.93283 A23 1.89317 0.00000 0.00000 0.00000 0.00000 1.89317 A24 1.89751 0.00000 0.00000 -0.00001 -0.00001 1.89750 A25 1.91608 0.00000 0.00000 0.00000 0.00000 1.91608 A26 1.92219 0.00000 0.00000 0.00000 0.00000 1.92219 A27 1.91296 0.00000 0.00000 0.00000 0.00000 1.91296 A28 1.89221 0.00000 0.00000 0.00000 0.00000 1.89222 A29 1.89788 0.00000 0.00000 0.00000 0.00000 1.89787 A30 1.92224 0.00000 0.00000 0.00000 0.00000 1.92225 A31 1.94502 0.00000 0.00000 0.00000 0.00000 1.94502 D1 3.13900 0.00000 0.00000 0.00001 0.00001 3.13901 D2 1.05676 0.00000 0.00000 0.00001 0.00001 1.05676 D3 -1.06066 0.00000 0.00000 0.00000 0.00000 -1.06066 D4 -1.05561 0.00000 0.00000 0.00001 0.00001 -1.05560 D5 -3.13786 0.00000 0.00000 0.00001 0.00001 -3.13785 D6 1.02791 0.00000 0.00000 0.00000 0.00000 1.02791 D7 1.04987 0.00000 0.00000 0.00001 0.00001 1.04988 D8 -1.03238 0.00000 0.00000 0.00001 0.00001 -1.03237 D9 3.13339 0.00000 0.00000 0.00001 0.00001 3.13340 D10 3.13192 0.00000 0.00000 0.00000 0.00000 3.13192 D11 -1.05073 0.00000 0.00000 0.00000 0.00000 -1.05074 D12 1.03918 0.00000 0.00000 0.00000 0.00000 1.03918 D13 -1.11298 0.00000 0.00000 -0.00001 -0.00001 -1.11298 D14 0.98755 0.00000 0.00000 0.00000 0.00000 0.98755 D15 3.07746 0.00000 0.00000 0.00000 0.00000 3.07746 D16 1.06509 0.00000 0.00000 0.00000 0.00000 1.06509 D17 -3.11756 0.00000 0.00000 0.00000 0.00000 -3.11757 D18 -1.02765 0.00000 0.00000 0.00000 0.00000 -1.02765 D19 2.45549 0.00000 0.00000 -0.00001 -0.00001 2.45549 D20 0.27553 0.00000 0.00000 -0.00001 -0.00001 0.27552 D21 -1.81338 0.00000 0.00000 -0.00001 -0.00001 -1.81339 D22 3.11024 0.00000 0.00000 0.00000 0.00000 3.11023 D23 1.01351 0.00000 0.00000 0.00000 0.00000 1.01351 D24 -1.06108 0.00000 0.00000 0.00000 0.00000 -1.06108 D25 -1.08374 0.00000 0.00000 0.00000 0.00000 -1.08374 D26 3.10272 0.00000 0.00000 0.00000 0.00000 3.10272 D27 1.02813 0.00000 0.00000 0.00000 0.00000 1.02813 D28 1.00844 0.00000 0.00000 0.00000 0.00000 1.00844 D29 -1.08828 0.00000 0.00000 0.00000 0.00000 -1.08828 D30 3.12031 0.00000 0.00000 0.00000 0.00000 3.12031 D31 3.08277 0.00000 0.00000 -0.00001 -0.00001 3.08276 D32 -1.10574 0.00000 0.00000 -0.00001 -0.00001 -1.10576 D33 0.96538 0.00000 0.00000 -0.00001 -0.00001 0.96537 D34 -1.11149 0.00000 0.00000 -0.00001 -0.00001 -1.11150 D35 0.98318 0.00000 0.00000 -0.00001 -0.00001 0.98317 D36 3.05431 0.00000 0.00000 -0.00001 -0.00001 3.05430 D37 0.99153 0.00000 0.00000 -0.00001 -0.00001 0.99152 D38 3.08621 0.00000 0.00000 -0.00001 -0.00001 3.08619 D39 -1.12585 0.00000 0.00000 -0.00001 -0.00001 -1.12586 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000023 0.000060 YES RMS Displacement 0.000006 0.000040 YES Predicted change in Energy=-1.768000D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 -DE/DX = 0.0 ! ! R2 R(1,3) 1.089 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0912 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5043 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0929 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0942 -DE/DX = 0.0 ! ! R7 R(5,16) 1.5528 -DE/DX = 0.0 ! ! R8 R(5,17) 1.3736 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0907 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0902 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0908 -DE/DX = 0.0 ! ! R12 R(8,16) 1.5038 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0887 -DE/DX = 0.0 ! ! R15 R(12,15) 1.09 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5092 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.8723 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.7097 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.895 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.5893 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.6758 -DE/DX = 0.0 ! ! A6 A(4,1,16) 109.0646 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.3265 -DE/DX = 0.0 ! ! A8 A(6,5,16) 104.9928 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.8582 -DE/DX = 0.0 ! ! A10 A(7,5,16) 105.9634 -DE/DX = 0.0 ! ! A11 A(7,5,17) 114.6575 -DE/DX = 0.0 ! ! A12 A(16,5,17) 110.5477 -DE/DX = 0.0 ! ! A13 A(9,8,10) 109.6958 -DE/DX = 0.0 ! ! A14 A(9,8,11) 110.09 -DE/DX = 0.0 ! ! A15 A(9,8,16) 109.1261 -DE/DX = 0.0 ! ! A16 A(10,8,11) 109.7656 -DE/DX = 0.0 ! ! A17 A(10,8,16) 108.8691 -DE/DX = 0.0 ! ! A18 A(11,8,16) 109.271 -DE/DX = 0.0 ! ! A19 A(13,12,14) 110.0429 -DE/DX = 0.0 ! ! A20 A(13,12,15) 110.0319 -DE/DX = 0.0 ! ! A21 A(13,12,16) 108.7824 -DE/DX = 0.0 ! ! A22 A(14,12,15) 110.743 -DE/DX = 0.0 ! ! A23 A(14,12,16) 108.4705 -DE/DX = 0.0 ! ! A24 A(15,12,16) 108.7194 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.7832 -DE/DX = 0.0 ! ! A26 A(1,16,8) 110.1333 -DE/DX = 0.0 ! ! A27 A(1,16,12) 109.6047 -DE/DX = 0.0 ! ! A28 A(5,16,8) 108.4159 -DE/DX = 0.0 ! ! A29 A(5,16,12) 108.7403 -DE/DX = 0.0 ! ! A30 A(8,16,12) 110.1365 -DE/DX = 0.0 ! ! A31 A(5,17,18) 111.4414 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) 179.8516 -DE/DX = 0.0 ! ! D2 D(2,1,16,8) 60.5477 -DE/DX = 0.0 ! ! D3 D(2,1,16,12) -60.7714 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -60.482 -DE/DX = 0.0 ! ! D5 D(3,1,16,8) -179.786 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) 58.895 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 60.153 -DE/DX = 0.0 ! ! D8 D(4,1,16,8) -59.1509 -DE/DX = 0.0 ! ! D9 D(4,1,16,12) 179.53 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 179.446 -DE/DX = 0.0 ! ! D11 D(6,5,16,8) -60.2026 -DE/DX = 0.0 ! ! D12 D(6,5,16,12) 59.5408 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) -63.769 -DE/DX = 0.0 ! ! D14 D(7,5,16,8) 56.5824 -DE/DX = 0.0 ! ! D15 D(7,5,16,12) 176.3258 -DE/DX = 0.0 ! ! D16 D(17,5,16,1) 61.0253 -DE/DX = 0.0 ! ! D17 D(17,5,16,8) -178.6233 -DE/DX = 0.0 ! ! D18 D(17,5,16,12) -58.88 -DE/DX = 0.0 ! ! D19 D(6,5,17,18) 140.6894 -DE/DX = 0.0 ! ! D20 D(7,5,17,18) 15.7869 -DE/DX = 0.0 ! ! D21 D(16,5,17,18) -103.8989 -DE/DX = 0.0 ! ! D22 D(9,8,16,1) 178.2034 -DE/DX = 0.0 ! ! D23 D(9,8,16,5) 58.0701 -DE/DX = 0.0 ! ! D24 D(9,8,16,12) -60.7953 -DE/DX = 0.0 ! ! D25 D(10,8,16,1) -62.0938 -DE/DX = 0.0 ! ! D26 D(10,8,16,5) 177.7729 -DE/DX = 0.0 ! ! D27 D(10,8,16,12) 58.9074 -DE/DX = 0.0 ! ! D28 D(11,8,16,1) 57.7796 -DE/DX = 0.0 ! ! D29 D(11,8,16,5) -62.3537 -DE/DX = 0.0 ! ! D30 D(11,8,16,12) 178.7808 -DE/DX = 0.0 ! ! D31 D(13,12,16,1) 176.6296 -DE/DX = 0.0 ! ! D32 D(13,12,16,5) -63.3544 -DE/DX = 0.0 ! ! D33 D(13,12,16,8) 55.3124 -DE/DX = 0.0 ! ! D34 D(14,12,16,1) -63.6837 -DE/DX = 0.0 ! ! D35 D(14,12,16,5) 56.3323 -DE/DX = 0.0 ! ! D36 D(14,12,16,8) 174.9991 -DE/DX = 0.0 ! ! D37 D(15,12,16,1) 56.8107 -DE/DX = 0.0 ! ! D38 D(15,12,16,5) 176.8268 -DE/DX = 0.0 ! ! 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CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 25 minutes 23.1 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 28 13:23:09 2014.