Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/tc1309/Desktop/3rdyearlab/Mini Project/Part 2 - Influences of fuctional groups/N(CH3)(CH2OH)/N(CH3)(CH2OH) MO & NBO/Gau-2446.inp" -scrdir="/Users/tc1309/Desktop/3rdyearlab/Mini Project/Part 2 - Influences of fuctional groups/N(CH3)(CH2OH)/N(CH3)(CH2OH) MO & NBO/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 2470. 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. 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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: EM64M-G09RevD.01 24-Apr-2013 28-Jan-2014 ****************************************** %chk=TC_N(CH3)3(CH2OH)_MO_NBO_symm_distort.chk ---------------------------------------------------------------------- # opt=tight rb3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity int=ultrafine 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=-5,116=1/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 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=-5,116=1/1,2,3; 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=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- N(CH3)3(CH2OH) + MO ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -4.04433 1.4212 -0.03476 H -4.44134 2.43636 -0.0276 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 0.91594 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) 105.9633 estimate D2E/DX2 ! ! A11 A(7,5,17) 114.6575 estimate D2E/DX2 ! ! A12 A(16,5,17) 110.5478 estimate D2E/DX2 ! ! A13 A(9,8,10) 109.6958 estimate D2E/DX2 ! ! A14 A(9,8,11) 110.0899 estimate D2E/DX2 ! ! A15 A(9,8,16) 109.1262 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) 109.2711 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) 108.7193 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) 60.5476 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) -179.7859 estimate D2E/DX2 ! ! D6 D(3,1,16,12) 58.895 estimate D2E/DX2 ! ! D7 D(4,1,16,5) 60.1531 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) -60.2025 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) 56.5825 estimate D2E/DX2 ! ! D15 D(7,5,16,12) 176.3257 estimate D2E/DX2 ! ! D16 D(17,5,16,1) 61.0252 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) 15.787 estimate D2E/DX2 ! ! D21 D(16,5,17,18) -103.8988 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) 177.7728 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) -62.3538 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) -64.5065 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 -4.357868 0.907499 -0.942324 4 1 0 -4.391244 0.884118 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 1.247921 10 1 0 -2.448003 3.209071 1.225101 11 1 0 -2.454281 1.658919 2.108049 12 6 0 -2.047774 2.216588 -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 1.485661 -0.012420 17 8 0 -2.331591 -0.622278 -1.156032 18 1 0 -3.032452 -1.262396 -0.972537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090053 0.000000 3 H 1.088973 1.783561 0.000000 4 H 1.091239 1.783635 1.792333 0.000000 5 C 2.501082 3.448260 2.715069 2.719054 0.000000 6 H 3.406489 4.221364 3.681610 3.691917 1.092854 7 H 2.716097 3.698498 3.083130 2.476930 1.094152 8 C 2.466139 2.695475 3.404553 2.687116 2.479506 9 H 3.409670 3.695463 4.225606 3.674853 2.675277 10 H 2.707767 2.477854 3.693582 3.053299 3.432213 11 H 2.678882 3.018914 3.673289 2.436385 2.714025 12 C 2.462596 2.690766 2.671536 3.408988 2.488924 13 H 3.404291 3.666005 3.680286 4.229910 2.726257 14 H 2.709525 3.078762 2.459456 3.693891 2.661159 15 H 2.657056 2.421726 2.969204 3.661481 3.437944 16 N 1.504340 2.124455 2.120859 2.127498 1.552784 17 O 2.892496 3.883254 2.547879 3.245573 1.373645 18 H 3.017450 4.069232 2.542850 3.126311 1.947414 6 7 8 9 10 6 H 0.000000 7 H 1.795057 0.000000 8 C 2.644226 2.629127 0.000000 9 H 2.373566 2.936265 1.090688 0.000000 10 H 3.627300 3.641457 1.090183 1.783137 0.000000 11 H 3.028584 2.398645 1.090792 1.787944 1.783987 12 C 2.647941 3.408668 2.470195 2.704201 2.684656 13 H 2.422939 3.680599 2.656194 2.428193 2.964839 14 H 2.944894 3.665285 3.404456 3.666724 3.694853 15 H 3.654545 4.231642 2.730108 3.105563 2.488052 16 N 2.117420 2.131389 1.503810 2.127407 2.123758 17 O 2.025122 2.082818 3.695894 3.942050 4.512491 18 H 2.774943 2.200952 4.204353 4.592570 5.016493 11 12 13 14 15 11 H 0.000000 12 C 3.415540 0.000000 13 H 3.666285 1.090539 0.000000 14 H 4.228100 1.088725 1.785617 0.000000 15 H 3.708669 1.090048 1.786581 1.792812 0.000000 16 N 2.129324 1.509229 2.127653 2.122319 2.126482 17 O 3.984111 2.854168 3.234564 2.458834 3.833359 18 H 4.284667 3.625312 4.132251 3.199777 4.508383 16 17 18 16 N 0.000000 17 O 2.407350 0.000000 18 H 2.952056 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): 4.5528877 2.6802762 2.6737413 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 284.9052128840 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=65942761. 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 1.86329 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 2.47684 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 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.35129 -14.63752 -10.47074 -10.41272 -10.41094 1 1 C 1S 0.00001 0.00000 -0.00018 -0.00276 0.99298 2 2S -0.00002 0.00000 -0.00045 -0.00055 0.04990 3 2PX 0.00005 0.00027 -0.00008 -0.00005 0.00087 4 2PY -0.00002 0.00001 0.00016 -0.00006 0.00002 5 2PZ -0.00002 0.00001 -0.00001 -0.00011 0.00005 6 3S 0.00021 -0.00023 0.00174 0.00165 -0.01582 7 3PX 0.00003 -0.00009 0.00084 0.00065 -0.00126 8 3PY 0.00002 0.00004 -0.00134 0.00059 -0.00005 9 3PZ -0.00003 0.00001 0.00001 0.00117 0.00000 10 4XX 0.00004 0.00026 -0.00006 -0.00003 -0.00896 11 4YY 0.00004 0.00001 -0.00012 -0.00011 -0.00882 12 4ZZ 0.00003 0.00002 -0.00018 -0.00008 -0.00881 13 4XY -0.00002 0.00002 -0.00008 0.00005 -0.00001 14 4XZ -0.00001 0.00001 -0.00001 0.00009 0.00000 15 4YZ 0.00000 0.00000 0.00001 0.00004 -0.00001 16 2 H 1S -0.00003 -0.00002 0.00006 -0.00015 -0.00005 17 2S -0.00003 -0.00005 0.00065 -0.00039 0.00248 18 3PX 0.00000 -0.00005 0.00001 -0.00003 0.00000 19 3PY 0.00002 0.00001 -0.00004 -0.00003 0.00017 20 3PZ 0.00000 0.00000 0.00000 -0.00008 0.00000 21 3 H 1S 0.00002 -0.00002 -0.00016 0.00004 -0.00006 22 2S -0.00010 -0.00001 -0.00040 0.00060 0.00253 23 3PX -0.00001 -0.00005 -0.00004 0.00000 0.00002 24 3PY 0.00000 -0.00001 0.00007 0.00001 -0.00008 25 3PZ -0.00002 -0.00001 -0.00002 0.00002 -0.00014 26 4 H 1S -0.00003 -0.00001 -0.00017 -0.00015 -0.00006 27 2S 0.00006 -0.00004 -0.00045 -0.00050 0.00247 28 3PX 0.00001 -0.00005 -0.00006 -0.00004 0.00001 29 3PY -0.00001 -0.00001 0.00008 -0.00005 -0.00010 30 3PZ 0.00000 0.00001 0.00002 -0.00006 0.00016 31 5 C 1S 0.00000 -0.00002 0.99312 0.00000 -0.00001 32 2S 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0.81942 119 2PY 0.82855 120 2PZ 0.82080 121 3S 0.89038 122 3PX 0.41616 123 3PY 0.42142 124 3PZ 0.41270 125 4XX -0.00220 126 4YY -0.00312 127 4ZZ -0.00282 128 4XY 0.00927 129 4XZ 0.00933 130 4YZ 0.00974 131 17 O 1S 1.99240 132 2S 0.89614 133 2PX 1.00560 134 2PY 0.97483 135 2PZ 0.95323 136 3S 0.97697 137 3PX 0.58433 138 3PY 0.56662 139 3PZ 0.53558 140 4XX -0.00771 141 4YY -0.00356 142 4ZZ -0.00060 143 4XY 0.00370 144 4XZ 0.00463 145 4YZ 0.00610 146 18 H 1S 0.48413 147 2S 0.12164 148 3PX 0.01667 149 3PY 0.01550 150 3PZ 0.00764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942793 0.392162 0.386627 0.387541 -0.033165 0.004592 2 H 0.392162 0.493674 -0.021882 -0.023186 0.003678 -0.000144 3 H 0.386627 -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 -0.003161 -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 0.225067 -0.028515 -0.032511 -0.030479 0.165888 -0.048964 17 O -0.000095 0.000204 0.010589 -0.000481 0.274755 -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 -0.003161 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 0.496931 -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 -0.000082 0.000004 0.000003 -0.000013 0.000025 13 14 15 16 17 18 1 C 0.003875 -0.003003 -0.003241 0.225067 -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 0.274755 -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 -0.000082 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 0.506185 -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 6.962880 -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 0.175552 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 0.342515 12 C 0.350507 16 N -0.403003 17 O -0.133850 Electronic spatial extent (au): = 1967.0679 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= -93.5112 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= -1059.9778 YYYY= -508.1888 ZZZZ= -222.0381 XXXY= 204.1095 XXXZ= -26.5688 YYYX= 238.1958 YYYZ= -7.2234 ZZZX= -50.0109 ZZZY= -11.2471 XXYY= -226.1351 XXZZ= -271.9768 YYZZ= -120.0249 XXYZ= 6.9657 YYXZ= -7.2126 ZZXY= 93.0595 N-N= 2.849052128840D+02 E-N=-1.231896504581D+03 KE= 2.866401938594D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.351294 29.027823 2 O -14.637522 21.960083 3 O -10.470740 15.888912 4 O -10.412723 15.883936 5 O -10.410941 15.883879 6 O -10.404200 15.883933 7 O -1.244050 2.354088 8 O -1.175407 1.984384 9 O -0.924911 1.422274 10 O -0.919503 1.421131 11 O -0.903886 1.626837 12 O -0.803287 1.580100 13 O -0.734589 1.536238 14 O -0.708027 1.244284 15 O -0.697221 1.266492 16 O -0.669460 1.337222 17 O -0.635633 1.333510 18 O -0.603441 1.141947 19 O -0.594833 1.252819 20 O -0.583680 1.358614 21 O -0.577591 1.185374 22 O -0.574781 1.227003 23 O -0.572414 1.231006 24 O -0.529299 2.014040 25 O -0.487630 2.274170 26 V -0.124594 1.110289 27 V -0.097232 1.335556 28 V -0.068007 1.404641 29 V -0.064429 1.357080 30 V -0.061564 1.746745 31 V -0.050456 1.450143 32 V -0.028776 1.349848 33 V -0.025045 1.388789 34 V -0.018782 1.511888 35 V -0.011975 1.090711 36 V 0.000233 1.312376 37 V 0.006038 1.111613 38 V 0.010637 1.309102 39 V 0.023062 1.305641 40 V 0.037363 1.154970 41 V 0.046707 1.134344 42 V 0.074862 1.979362 43 V 0.290483 1.712176 44 V 0.296784 1.832753 45 V 0.300729 1.836780 46 V 0.313375 1.716602 47 V 0.332287 2.453627 48 V 0.372710 2.480451 49 V 0.421990 1.879997 50 V 0.430421 1.804015 51 V 0.464836 1.872708 52 V 0.537997 2.608990 53 V 0.547947 2.597238 54 V 0.562627 2.770683 55 V 0.584381 2.219990 56 V 0.596199 2.353796 57 V 0.623991 2.256011 58 V 0.644500 2.400755 59 V 0.664593 2.330893 60 V 0.667802 2.386749 61 V 0.683946 2.185248 62 V 0.694515 2.309041 63 V 0.708257 2.312452 64 V 0.722083 2.207864 65 V 0.731612 2.517935 66 V 0.740131 2.493092 67 V 0.742178 2.439628 68 V 0.756614 2.544488 69 V 0.775126 2.530885 70 V 0.780948 2.531577 71 V 0.833754 2.829707 72 V 0.899207 3.144192 73 V 0.990842 2.654035 74 V 1.038159 2.401621 75 V 1.060773 2.419578 76 V 1.192541 2.555479 77 V 1.260191 2.474312 78 V 1.268278 2.487985 79 V 1.278084 2.570952 80 V 1.306418 2.569982 81 V 1.314714 2.586078 82 V 1.429400 2.723829 83 V 1.432001 2.726892 84 V 1.551780 3.181655 85 V 1.602230 3.022851 86 V 1.607981 3.089972 87 V 1.629611 3.177327 88 V 1.637291 3.129890 89 V 1.649770 3.208103 90 V 1.656238 2.979399 91 V 1.689703 3.239109 92 V 1.699186 3.457209 93 V 1.723295 3.259836 94 V 1.824015 2.908456 95 V 1.825233 3.008560 96 V 1.836836 2.911508 97 V 1.857745 3.312244 98 V 1.863295 3.238993 99 V 1.878733 3.248458 100 V 1.892871 3.426875 101 V 1.908254 3.285704 102 V 1.912873 3.223017 103 V 1.917204 3.301256 104 V 1.931479 3.177044 105 V 1.934994 3.318025 106 V 2.053224 3.507248 107 V 2.111079 3.442019 108 V 2.119327 3.458740 109 V 2.143727 3.477100 110 V 2.204342 3.393086 111 V 2.224213 3.407109 112 V 2.231147 3.433974 113 V 2.271045 3.528706 114 V 2.399129 3.662608 115 V 2.406589 3.749751 116 V 2.417561 3.647251 117 V 2.448428 3.593973 118 V 2.451075 3.622869 119 V 2.461288 3.715215 120 V 2.476835 3.640548 121 V 2.489366 3.754565 122 V 2.505349 3.879114 123 V 2.530029 3.877348 124 V 2.637029 4.286806 125 V 2.669070 3.798128 126 V 2.684671 3.958138 127 V 2.702020 3.959891 128 V 2.734548 4.104634 129 V 2.744395 4.158854 130 V 2.747828 4.175982 131 V 2.768358 4.278049 132 V 2.818451 4.288182 133 V 2.976229 4.922303 134 V 3.039661 4.970648 135 V 3.049547 4.958368 136 V 3.068332 5.016100 137 V 3.210189 5.058771 138 V 3.221874 5.097571 139 V 3.223532 5.207612 140 V 3.238828 5.190579 141 V 3.255857 5.142642 142 V 3.282849 5.637075 143 V 3.311222 5.197483 144 V 3.333492 5.346950 145 V 3.797558 9.892327 146 V 3.987808 10.414452 147 V 4.311983 10.166135 148 V 4.334702 10.116055 149 V 4.340144 10.137407 150 V 4.347357 10.183509 Total kinetic energy from orbitals= 2.866401938594D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: N(CH3)3(CH2OH) + MO Storage needed: 68640 in NPA, 90789 in NBO ( 268433656 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.28745 2 C 1 S Val( 2S) 1.11196 -0.47223 3 C 1 S Ryd( 3S) 0.00128 1.10859 4 C 1 S Ryd( 4S) 0.00002 4.13897 5 C 1 px Val( 2p) 0.79249 -0.26039 6 C 1 px Ryd( 3p) 0.00344 0.39837 7 C 1 py Val( 2p) 1.28856 -0.30062 8 C 1 py Ryd( 3p) 0.00369 0.52181 9 C 1 pz Val( 2p) 1.28618 -0.29814 10 C 1 pz Ryd( 3p) 0.00301 0.52801 11 C 1 dxy Ryd( 3d) 0.00043 2.02326 12 C 1 dxz Ryd( 3d) 0.00039 1.99958 13 C 1 dyz Ryd( 3d) 0.00073 2.20465 14 C 1 dx2y2 Ryd( 3d) 0.00128 2.13114 15 C 1 dz2 Ryd( 3d) 0.00091 2.18467 16 H 2 S Val( 1S) 0.72688 -0.08818 17 H 2 S Ryd( 2S) 0.00050 0.47607 18 H 2 px Ryd( 2p) 0.00013 2.19903 19 H 2 py Ryd( 2p) 0.00031 2.74059 20 H 2 pz Ryd( 2p) 0.00006 2.17711 21 H 3 S Val( 1S) 0.72712 -0.08704 22 H 3 S Ryd( 2S) 0.00139 0.48943 23 H 3 px Ryd( 2p) 0.00011 2.16521 24 H 3 py Ryd( 2p) 0.00013 2.31981 25 H 3 pz Ryd( 2p) 0.00028 2.63752 26 H 4 S Val( 1S) 0.73692 -0.09746 27 H 4 S Ryd( 2S) 0.00053 0.47597 28 H 4 px Ryd( 2p) 0.00012 2.17319 29 H 4 py Ryd( 2p) 0.00013 2.32834 30 H 4 pz Ryd( 2p) 0.00026 2.59708 31 C 5 S Cor( 1S) 1.99939 -10.36053 32 C 5 S Val( 2S) 1.01815 -0.45915 33 C 5 S Ryd( 3S) 0.00457 1.04921 34 C 5 S Ryd( 4S) 0.00008 4.14404 35 C 5 px Val( 2p) 1.14907 -0.30220 36 C 5 px Ryd( 3p) 0.00365 0.55234 37 C 5 py Val( 2p) 0.77141 -0.27026 38 C 5 py Ryd( 3p) 0.00435 0.44823 39 C 5 pz Val( 2p) 0.94657 -0.27760 40 C 5 pz Ryd( 3p) 0.00619 0.54832 41 C 5 dxy Ryd( 3d) 0.00118 1.94284 42 C 5 dxz Ryd( 3d) 0.00134 1.96290 43 C 5 dyz Ryd( 3d) 0.00165 2.09670 44 C 5 dx2y2 Ryd( 3d) 0.00175 2.13786 45 C 5 dz2 Ryd( 3d) 0.00219 2.19985 46 H 6 S Val( 1S) 0.74921 -0.09726 47 H 6 S Ryd( 2S) 0.00119 0.46587 48 H 6 px Ryd( 2p) 0.00048 2.81554 49 H 6 py Ryd( 2p) 0.00005 2.13965 50 H 6 pz Ryd( 2p) 0.00005 2.26373 51 H 7 S Val( 1S) 0.76102 -0.11531 52 H 7 S Ryd( 2S) 0.00098 0.45766 53 H 7 px Ryd( 2p) 0.00008 2.24741 54 H 7 py Ryd( 2p) 0.00018 2.25052 55 H 7 pz Ryd( 2p) 0.00032 2.67818 56 C 8 S Cor( 1S) 1.99946 -10.28951 57 C 8 S Val( 2S) 1.11158 -0.47377 58 C 8 S Ryd( 3S) 0.00117 1.11091 59 C 8 S Ryd( 4S) 0.00002 4.13711 60 C 8 px Val( 2p) 1.23926 -0.29686 61 C 8 px Ryd( 3p) 0.00307 0.51254 62 C 8 py Val( 2p) 1.18209 -0.29287 63 C 8 py Ryd( 3p) 0.00301 0.50084 64 C 8 pz Val( 2p) 0.94561 -0.27321 65 C 8 pz Ryd( 3p) 0.00313 0.43774 66 C 8 dxy Ryd( 3d) 0.00047 2.01999 67 C 8 dxz Ryd( 3d) 0.00055 1.97718 68 C 8 dyz Ryd( 3d) 0.00096 2.09534 69 C 8 dx2y2 Ryd( 3d) 0.00087 2.28830 70 C 8 dz2 Ryd( 3d) 0.00089 2.15954 71 H 9 S Val( 1S) 0.73010 -0.09189 72 H 9 S Ryd( 2S) 0.00058 0.47975 73 H 9 px Ryd( 2p) 0.00039 2.83414 74 H 9 py Ryd( 2p) 0.00006 2.15449 75 H 9 pz Ryd( 2p) 0.00005 2.12036 76 H 10 S Val( 1S) 0.72510 -0.08819 77 H 10 S Ryd( 2S) 0.00055 0.47395 78 H 10 px Ryd( 2p) 0.00008 2.24110 79 H 10 py Ryd( 2p) 0.00036 2.75406 80 H 10 pz Ryd( 2p) 0.00005 2.12360 81 H 11 S Val( 1S) 0.73252 -0.09409 82 H 11 S Ryd( 2S) 0.00058 0.47720 83 H 11 px Ryd( 2p) 0.00008 2.23680 84 H 11 py Ryd( 2p) 0.00010 2.30072 85 H 11 pz Ryd( 2p) 0.00032 2.56991 86 C 12 S Cor( 1S) 1.99946 -10.28105 87 C 12 S Val( 2S) 1.11563 -0.46697 88 C 12 S Ryd( 3S) 0.00133 1.11951 89 C 12 S Ryd( 4S) 0.00002 4.14322 90 C 12 px Val( 2p) 1.23007 -0.28811 91 C 12 px Ryd( 3p) 0.00318 0.52009 92 C 12 py Val( 2p) 1.16730 -0.28250 93 C 12 py Ryd( 3p) 0.00348 0.51103 94 C 12 pz Val( 2p) 0.96392 -0.26751 95 C 12 pz Ryd( 3p) 0.00328 0.44736 96 C 12 dxy Ryd( 3d) 0.00054 2.06657 97 C 12 dxz Ryd( 3d) 0.00051 1.94600 98 C 12 dyz Ryd( 3d) 0.00102 2.13269 99 C 12 dx2y2 Ryd( 3d) 0.00080 2.25766 100 C 12 dz2 Ryd( 3d) 0.00085 2.17101 101 H 13 S Val( 1S) 0.73334 -0.08689 102 H 13 S Ryd( 2S) 0.00051 0.48622 103 H 13 px Ryd( 2p) 0.00039 2.83381 104 H 13 py Ryd( 2p) 0.00007 2.17391 105 H 13 pz Ryd( 2p) 0.00005 2.12195 106 H 14 S Val( 1S) 0.71597 -0.06909 107 H 14 S Ryd( 2S) 0.00104 0.50178 108 H 14 px Ryd( 2p) 0.00006 2.22133 109 H 14 py Ryd( 2p) 0.00016 2.33987 110 H 14 pz Ryd( 2p) 0.00030 2.60275 111 H 15 S Val( 1S) 0.73254 -0.08631 112 H 15 S Ryd( 2S) 0.00050 0.48129 113 H 15 px Ryd( 2p) 0.00010 2.27632 114 H 15 py Ryd( 2p) 0.00035 2.71902 115 H 15 pz Ryd( 2p) 0.00006 2.13141 116 N 16 S Cor( 1S) 1.99949 -14.46977 117 N 16 S Val( 2S) 1.27220 -0.81622 118 N 16 S Ryd( 3S) 0.00100 1.51661 119 N 16 S Ryd( 4S) 0.00003 3.90280 120 N 16 px Val( 2p) 1.34207 -0.48966 121 N 16 px Ryd( 3p) 0.00055 0.80080 122 N 16 py Val( 2p) 1.35889 -0.49195 123 N 16 py Ryd( 3p) 0.00043 0.77769 124 N 16 pz Val( 2p) 1.34183 -0.48931 125 N 16 pz Ryd( 3p) 0.00071 0.81376 126 N 16 dxy Ryd( 3d) 0.00081 1.87388 127 N 16 dxz Ryd( 3d) 0.00079 1.85737 128 N 16 dyz Ryd( 3d) 0.00087 2.01938 129 N 16 dx2y2 Ryd( 3d) 0.00097 2.08172 130 N 16 dz2 Ryd( 3d) 0.00098 2.04136 131 O 17 S Cor( 1S) 1.99981 -19.16048 132 O 17 S Val( 2S) 1.66984 -1.07334 133 O 17 S Ryd( 3S) 0.00102 1.32593 134 O 17 S Ryd( 4S) 0.00002 3.52348 135 O 17 px Val( 2p) 1.72083 -0.48070 136 O 17 px Ryd( 3p) 0.00197 0.96141 137 O 17 py Val( 2p) 1.67528 -0.47939 138 O 17 py Ryd( 3p) 0.00186 0.94741 139 O 17 pz Val( 2p) 1.64726 -0.49501 140 O 17 pz Ryd( 3p) 0.00142 0.89475 141 O 17 dxy Ryd( 3d) 0.00059 2.30462 142 O 17 dxz Ryd( 3d) 0.00180 2.00119 143 O 17 dyz Ryd( 3d) 0.00163 2.15717 144 O 17 dx2y2 Ryd( 3d) 0.00034 1.83572 145 O 17 dz2 Ryd( 3d) 0.00178 2.13010 146 H 18 S Val( 1S) 0.47551 -0.01572 147 H 18 S Ryd( 2S) 0.00097 0.45392 148 H 18 px Ryd( 2p) 0.00102 2.53013 149 H 18 py Ryd( 2p) 0.00103 2.45931 150 H 18 pz Ryd( 2p) 0.00073 2.25031 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.49383 1.99946 4.47919 0.01518 6.49383 H 2 0.27212 0.00000 0.72688 0.00099 0.72788 H 3 0.27098 0.00000 0.72712 0.00190 0.72902 H 4 0.26204 0.00000 0.73692 0.00104 0.73796 C 5 0.08846 1.99939 3.88520 0.02695 5.91154 H 6 0.24902 0.00000 0.74921 0.00177 0.75098 H 7 0.23742 0.00000 0.76102 0.00156 0.76258 C 8 -0.49214 1.99946 4.47854 0.01414 6.49214 H 9 0.26882 0.00000 0.73010 0.00108 0.73118 H 10 0.27385 0.00000 0.72510 0.00105 0.72615 H 11 0.26640 0.00000 0.73252 0.00109 0.73360 C 12 -0.49140 1.99946 4.47693 0.01501 6.49140 H 13 0.26565 0.00000 0.73334 0.00101 0.73435 H 14 0.28247 0.00000 0.71597 0.00156 0.71753 H 15 0.26645 0.00000 0.73254 0.00100 0.73355 N 16 -0.32161 1.99949 5.31498 0.00714 7.32161 O 17 -0.72545 1.99981 6.71321 0.01243 8.72545 H 18 0.52074 0.00000 0.47551 0.00375 0.47926 ======================================================================= * Total * 1.00000 11.99708 37.89428 0.10864 50.00000 Natural Population -------------------------------------------------------- Core 11.99708 ( 99.9756% of 12) Valence 37.89428 ( 99.7218% of 38) Natural Minimal Basis 49.89136 ( 99.7827% of 50) Natural Rydberg Basis 0.10864 ( 0.2173% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.74) C 5 [core]2S( 1.02)2p( 2.87)3p( 0.01)3d( 0.01) H 6 1S( 0.75) H 7 1S( 0.76) C 8 [core]2S( 1.11)2p( 3.37)3p( 0.01) H 9 1S( 0.73) H 10 1S( 0.73) H 11 1S( 0.73) C 12 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 13 1S( 0.73) H 14 1S( 0.72) H 15 1S( 0.73) N 16 [core]2S( 1.27)2p( 4.04) O 17 [core]2S( 1.67)2p( 5.04)3p( 0.01)3d( 0.01) H 18 1S( 0.48) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 49.69152 0.30848 6 17 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99706 ( 99.976% of 12) Valence Lewis 37.69446 ( 99.196% of 38) ================== ============================ Total Lewis 49.69152 ( 99.383% of 50) ----------------------------------------------------- Valence non-Lewis 0.24573 ( 0.491% of 50) Rydberg non-Lewis 0.06274 ( 0.125% of 50) ================== ============================ Total non-Lewis 0.30848 ( 0.617% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99045) BD ( 1) C 1 - H 2 ( 63.61%) 0.7976* C 1 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 0.5147 0.0029 -0.0004 -0.2959 -0.0204 0.8040 -0.0162 0.0067 -0.0005 -0.0097 -0.0001 0.0005 -0.0172 -0.0109 ( 36.39%) 0.6032* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0117 -0.0196 0.0000 2. (1.99098) BD ( 1) C 1 - H 3 ( 63.67%) 0.7979* C 1 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 0.5156 0.0034 -0.0004 -0.2334 -0.0212 -0.4102 0.0074 -0.7143 0.0112 0.0034 0.0060 0.0161 -0.0045 0.0135 ( 36.33%) 0.6027* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0020 0.0092 0.0099 0.0184 3. (1.99111) BD ( 1) C 1 - H 4 ( 63.13%) 0.7945* C 1 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 0.5113 0.0036 -0.0005 -0.2563 -0.0233 -0.4278 0.0077 0.6990 -0.0114 0.0041 -0.0070 -0.0168 -0.0047 0.0128 ( 36.87%) 0.6072* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0110 0.0101 -0.0174 4. (1.98524) BD ( 1) C 1 - N 16 ( 34.06%) 0.5836* C 1 s( 20.81%)p 3.80( 79.03%)d 0.01( 0.16%) -0.0003 -0.4556 0.0237 -0.0025 -0.8873 -0.0378 -0.0363 -0.0025 -0.0164 -0.0007 -0.0026 -0.0013 0.0000 -0.0346 0.0203 ( 65.94%) 0.8120* N 16 s( 25.47%)p 2.92( 74.49%)d 0.00( 0.03%) 0.0000 -0.5047 0.0036 -0.0001 0.8621 0.0020 0.0404 -0.0003 0.0105 -0.0001 -0.0008 0.0000 -0.0002 -0.0156 0.0089 5. (1.98441) BD ( 1) C 5 - H 6 ( 62.92%) 0.7932* C 5 s( 27.90%)p 2.58( 72.03%)d 0.00( 0.06%) -0.0002 0.5281 0.0120 0.0000 0.8426 -0.0145 0.0928 -0.0340 -0.0178 -0.0001 0.0086 -0.0010 -0.0023 0.0205 -0.0115 ( 37.08%) 0.6089* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0046 -0.0234 0.0005 0.0002 6. (1.99024) BD ( 1) C 5 - H 7 ( 62.33%) 0.7895* C 5 s( 28.24%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 0.5312 0.0173 -0.0002 -0.2759 0.0261 -0.3848 -0.0095 0.7013 -0.0133 0.0065 -0.0135 -0.0148 0.0009 0.0141 ( 37.67%) 0.6137* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0034 0.0045 0.0116 -0.0199 7. (1.98195) BD ( 1) C 5 - N 16 ( 32.72%) 0.5720* C 5 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.18%) -0.0003 -0.4501 0.0135 0.0006 0.3707 0.0084 -0.8099 -0.0199 0.0407 -0.0055 0.0268 0.0014 0.0019 0.0243 0.0215 ( 67.28%) 0.8202* N 16 s( 23.48%)p 3.26( 76.49%)d 0.00( 0.03%) 0.0000 -0.4845 -0.0026 -0.0002 -0.3217 0.0015 0.8132 -0.0040 0.0079 0.0010 0.0103 0.0000 0.0002 0.0112 0.0090 8. (1.99697) BD ( 1) C 5 - O 17 ( 33.90%) 0.5822* C 5 s( 23.71%)p 3.21( 76.04%)d 0.01( 0.24%) 0.0000 0.4843 -0.0506 0.0000 -0.2715 0.0010 -0.4276 -0.0325 -0.7078 -0.0429 0.0150 0.0229 0.0326 -0.0046 0.0245 ( 66.10%) 0.8130* O 17 s( 32.28%)p 2.10( 67.64%)d 0.00( 0.08%) 0.0000 0.5681 -0.0061 -0.0029 0.2078 0.0069 0.3860 0.0046 0.6958 0.0032 0.0033 -0.0003 0.0152 -0.0038 0.0232 9. (1.99060) BD ( 1) C 8 - H 9 ( 63.47%) 0.7967* C 8 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 0.5129 0.0036 -0.0004 0.8577 -0.0067 -0.0046 0.0136 -0.0026 0.0219 -0.0021 -0.0034 -0.0002 0.0193 -0.0115 ( 36.53%) 0.6044* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0008 -0.0226 -0.0025 -0.0036 10. (1.99029) BD ( 1) C 8 - H 10 ( 63.69%) 0.7981* C 8 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 0.5143 0.0028 -0.0004 -0.3037 0.0138 0.8010 -0.0031 -0.0206 0.0213 -0.0140 0.0013 -0.0039 -0.0130 -0.0110 ( 36.31%) 0.6025* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0061 -0.0219 -0.0030 11. (1.99084) BD ( 1) C 8 - H 11 ( 63.35%) 0.7959* C 8 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 0.5126 0.0036 -0.0004 -0.3071 0.0130 -0.4284 0.0206 0.6769 0.0109 0.0085 -0.0117 -0.0164 -0.0031 0.0065 ( 36.65%) 0.6054* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0063 0.0080 -0.0206 12. (1.98455) BD ( 1) C 8 - N 16 ( 34.07%) 0.5837* C 8 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) 0.0003 0.4576 -0.0232 0.0025 -0.2765 -0.0125 -0.4159 -0.0154 -0.7332 -0.0316 0.0099 0.0182 0.0270 -0.0045 0.0209 ( 65.93%) 0.8120* N 16 s( 25.64%)p 2.90( 74.33%)d 0.00( 0.03%) 0.0000 0.5063 -0.0026 0.0000 0.2689 -0.0003 0.4010 0.0025 0.7143 0.0010 0.0043 0.0080 0.0125 -0.0021 0.0097 13. (1.99083) BD ( 1) C 12 - H 13 ( 63.30%) 0.7956* C 12 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 0.5120 0.0033 -0.0004 0.8535 -0.0056 0.0651 0.0126 0.0624 -0.0234 0.0010 0.0066 0.0005 0.0192 -0.0109 ( 36.70%) 0.6058* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0225 -0.0038 0.0025 14. (1.99057) BD ( 1) C 12 - H 14 ( 64.22%) 0.8014* C 12 s( 26.91%)p 2.71( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0037 -0.0003 -0.2264 0.0131 -0.4584 0.0199 -0.6844 -0.0078 0.0069 0.0089 0.0173 -0.0050 0.0067 ( 35.78%) 0.5982* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0017 0.0040 0.0109 0.0201 15. (1.99048) BD ( 1) C 12 - H 15 ( 63.32%) 0.7958* C 12 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0026 -0.0004 -0.3676 0.0148 0.7739 -0.0003 -0.0064 -0.0217 -0.0163 -0.0014 0.0031 -0.0108 -0.0114 ( 36.68%) 0.6056* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0075 -0.0213 0.0039 16. (1.98442) BD ( 1) C 12 - N 16 ( 33.59%) 0.5796* C 12 s( 20.43%)p 3.89( 79.40%)d 0.01( 0.16%) 0.0003 0.4514 -0.0237 0.0025 -0.2894 -0.0132 -0.4299 -0.0167 0.7239 0.0312 0.0108 -0.0187 -0.0275 -0.0045 0.0200 ( 66.41%) 0.8149* N 16 s( 25.41%)p 2.93( 74.56%)d 0.00( 0.03%) 0.0000 0.5041 -0.0022 0.0001 0.2839 0.0000 0.4193 0.0010 -0.6994 -0.0002 0.0051 -0.0077 -0.0123 -0.0024 0.0081 17. (1.98889) BD ( 1) O 17 - H 18 ( 76.26%) 0.8733* O 17 s( 22.10%)p 3.52( 77.83%)d 0.00( 0.07%) -0.0002 0.4698 -0.0156 0.0014 -0.6423 -0.0144 -0.5885 -0.0210 0.1351 -0.0226 0.0159 -0.0172 -0.0120 0.0068 -0.0001 ( 23.74%) 0.4872* H 18 s( 99.77%)p 0.00( 0.23%) 0.9989 -0.0032 0.0328 0.0345 -0.0045 18. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99939) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99946) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99949) CR ( 1) N 16 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99981) CR ( 1) O 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.97912) LP ( 1) O 17 s( 45.49%)p 1.20( 54.43%)d 0.00( 0.07%) 0.0000 0.6744 0.0111 0.0009 0.3086 -0.0066 0.0474 -0.0065 -0.6684 0.0039 0.0038 0.0184 0.0052 -0.0055 -0.0182 25. (1.90252) LP ( 2) O 17 s( 0.14%)p99.99( 99.75%)d 0.87( 0.12%) 0.0001 0.0360 0.0072 -0.0006 -0.6688 0.0084 0.7076 -0.0106 -0.2222 0.0023 -0.0079 -0.0183 0.0234 0.0086 -0.0129 26. (0.00365) RY*( 1) C 1 s( 0.33%)p99.99( 92.97%)d20.29( 6.70%) 0.0000 -0.0032 0.0573 -0.0033 0.0089 -0.1950 0.0229 0.9438 -0.0001 -0.0158 0.2499 -0.0089 0.0152 -0.0058 0.0650 27. (0.00305) RY*( 2) C 1 s( 0.01%)p99.99( 90.10%)d99.99( 9.89%) 0.0000 0.0003 0.0118 -0.0018 0.0007 0.0119 -0.0004 -0.0141 -0.0201 -0.9488 -0.0012 -0.2986 -0.0973 0.0070 -0.0137 28. (0.00152) RY*( 3) C 1 s( 50.77%)p 0.93( 47.39%)d 0.04( 1.85%) 0.0000 -0.0069 0.7125 0.0046 0.0477 -0.6696 -0.0016 -0.1526 0.0002 -0.0010 -0.0898 0.0111 0.0183 0.0599 -0.0797 29. (0.00035) RY*( 4) C 1 s( 43.48%)p 1.08( 46.98%)d 0.22( 9.54%) 0.0000 0.0139 0.6444 0.1391 -0.0318 0.6811 0.0018 0.0700 0.0009 0.0013 0.1526 0.0543 -0.0026 0.2483 -0.0865 30. (0.00005) RY*( 5) C 1 s( 3.32%)p 2.50( 8.28%)d26.66( 88.40%) 31. (0.00002) RY*( 6) C 1 s( 2.96%)p 2.99( 8.85%)d29.76( 88.19%) 32. (0.00002) RY*( 7) C 1 s( 10.60%)p 0.15( 1.60%)d 8.28( 87.80%) 33. (0.00001) RY*( 8) C 1 s( 0.05%)p32.63( 1.56%)d99.99( 98.39%) 34. (0.00000) RY*( 9) C 1 s( 87.10%)p 0.02( 2.08%)d 0.12( 10.82%) 35. (0.00001) RY*(10) C 1 s( 1.36%)p 0.40( 0.54%)d72.37( 98.11%) 36. (0.00050) RY*( 1) H 2 s( 99.81%)p 0.00( 0.19%) 0.0003 0.9990 -0.0185 0.0395 0.0006 37. (0.00006) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 38. (0.00005) RY*( 3) H 2 s( 0.01%)p99.99( 99.99%) 39. (0.00000) RY*( 4) H 2 s( 0.23%)p99.99( 99.77%) 40. (0.00140) RY*( 1) H 3 s( 99.12%)p 0.01( 0.88%) -0.0017 0.9956 -0.0850 0.0397 0.0034 41. (0.00005) RY*( 2) H 3 s( 0.14%)p99.99( 99.86%) 42. (0.00006) RY*( 3) H 3 s( 0.63%)p99.99( 99.37%) 43. (0.00000) RY*( 4) H 3 s( 0.16%)p99.99( 99.84%) 44. (0.00053) RY*( 1) H 4 s( 99.85%)p 0.00( 0.15%) 0.0002 0.9993 -0.0180 -0.0155 0.0299 45. (0.00006) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 46. (0.00005) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 47. (0.00001) RY*( 4) H 4 s( 0.20%)p99.99( 99.80%) 48. (0.00541) RY*( 1) C 5 s( 2.23%)p33.51( 74.82%)d10.28( 22.95%) 0.0000 -0.0277 0.1313 0.0658 -0.0052 0.3578 0.0490 -0.3872 0.0057 -0.6839 0.1393 0.2428 -0.2664 0.2448 0.1424 49. (0.00513) RY*( 2) C 5 s( 31.44%)p 1.61( 50.62%)d 0.57( 17.94%) 0.0000 0.0113 0.5604 -0.0152 -0.0408 -0.0673 0.0033 -0.4109 -0.0310 0.5747 0.0562 0.1946 -0.1226 0.3301 0.1196 50. (0.00280) RY*( 3) C 5 s( 5.81%)p14.25( 82.85%)d 1.95( 11.33%) 0.0000 0.0171 0.2374 -0.0383 0.0217 0.7910 0.0028 0.3945 -0.0356 0.2133 0.0841 -0.0520 -0.0099 -0.2029 0.2496 51. (0.00163) RY*( 4) C 5 s( 12.75%)p 1.30( 16.60%)d 5.54( 70.65%) 0.0000 0.0062 0.3528 -0.0550 0.0051 -0.2847 -0.0034 0.1654 -0.0211 -0.2389 -0.4868 -0.3458 -0.1153 -0.0053 0.5802 52. (0.00103) RY*( 5) C 5 s( 39.49%)p 0.12( 4.86%)d 1.41( 55.64%) 0.0000 0.0065 0.6235 0.0785 -0.0093 -0.0394 -0.0287 0.0034 -0.0318 -0.2125 -0.0615 -0.1214 -0.0304 -0.3994 -0.6144 53. (0.00064) RY*( 6) C 5 s( 0.91%)p46.84( 42.63%)d62.03( 56.46%) 0.0000 0.0228 0.0680 -0.0629 -0.0054 -0.2156 -0.0211 0.6150 -0.0246 -0.0240 0.2137 0.2170 -0.5959 0.3087 -0.1464 54. (0.00011) RY*( 7) C 5 s( 35.50%)p 0.37( 13.23%)d 1.44( 51.27%) 0.0000 0.0053 0.2256 0.5514 -0.0002 -0.1150 0.0093 0.3161 0.0163 -0.1371 0.1097 0.2937 0.5880 0.2429 0.0988 55. (0.00001) RY*( 8) C 5 s( 49.22%)p 0.15( 7.22%)d 0.88( 43.56%) 56. (0.00001) RY*( 9) C 5 s( 6.63%)p 0.92( 6.08%)d13.16( 87.28%) 57. (0.00001) RY*(10) C 5 s( 15.87%)p 0.11( 1.76%)d 5.19( 82.37%) 58. (0.00124) RY*( 1) H 6 s( 97.63%)p 0.02( 2.37%) -0.0016 0.9881 0.1240 0.0057 -0.0913 59. (0.00006) RY*( 2) H 6 s( 0.22%)p99.99( 99.78%) 60. (0.00003) RY*( 3) H 6 s( 1.48%)p66.73( 98.52%) 61. (0.00001) RY*( 4) H 6 s( 0.73%)p99.99( 99.27%) 62. (0.00100) RY*( 1) H 7 s( 98.27%)p 0.02( 1.73%) -0.0011 0.9913 -0.0350 -0.1213 0.0377 63. (0.00008) RY*( 2) H 7 s( 0.18%)p99.99( 99.82%) 64. (0.00004) RY*( 3) H 7 s( 1.12%)p88.03( 98.88%) 65. (0.00001) RY*( 4) H 7 s( 0.49%)p99.99( 99.51%) 66. (0.00303) RY*( 1) C 8 s( 0.04%)p99.99( 89.74%)d99.99( 10.22%) 0.0000 -0.0002 0.0192 0.0006 0.0177 0.8054 0.0046 0.2515 -0.0104 -0.4302 -0.1046 -0.1663 -0.0398 -0.1058 0.2255 67. (0.00297) RY*( 2) C 8 s( 0.59%)p99.99( 89.70%)d16.45( 9.71%) 0.0000 0.0009 0.0768 0.0020 0.0082 0.4211 -0.0217 -0.7792 0.0028 0.3347 -0.0364 -0.0863 0.1702 -0.1956 -0.1453 68. (0.00116) RY*( 3) C 8 s( 60.28%)p 0.63( 37.70%)d 0.03( 2.02%) 0.0000 -0.0063 0.7763 0.0071 -0.0151 0.1356 -0.0173 0.3489 -0.0360 0.4848 0.0350 0.0850 0.0754 0.0008 0.0778 69. (0.00027) RY*( 4) C 8 s( 36.62%)p 1.64( 60.06%)d 0.09( 3.32%) 0.0000 0.0154 0.5715 0.1983 0.0109 -0.2526 0.0151 -0.3415 0.0287 -0.6473 0.0469 0.0673 0.1382 -0.0398 0.0762 70. (0.00001) RY*( 5) C 8 s( 0.29%)p 4.80( 1.39%)d99.99( 98.32%) 71. (0.00002) RY*( 6) C 8 s( 1.20%)p 3.32( 3.97%)d79.28( 94.84%) 72. (0.00002) RY*( 7) C 8 s( 3.36%)p 0.98( 3.30%)d27.81( 93.34%) 73. (0.00002) RY*( 8) C 8 s( 0.53%)p 8.78( 4.66%)d99.99( 94.80%) 74. (0.00001) RY*( 9) C 8 s( 1.51%)p 4.77( 7.21%)d60.35( 91.28%) 75. (0.00000) RY*(10) C 8 s( 95.56%)p 0.03( 2.61%)d 0.02( 1.83%) 76. (0.00058) RY*( 1) H 9 s( 99.70%)p 0.00( 0.30%) 0.0001 0.9985 0.0310 0.0417 0.0158 77. (0.00006) RY*( 2) H 9 s( 0.13%)p99.99( 99.87%) 78. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 9 s( 0.22%)p99.99( 99.78%) 80. (0.00055) RY*( 1) H 10 s( 99.73%)p 0.00( 0.27%) 0.0004 0.9986 -0.0211 0.0461 -0.0113 81. (0.00006) RY*( 2) H 10 s( 0.01%)p99.99( 99.99%) 82. (0.00005) RY*( 3) H 10 s( 0.05%)p99.99( 99.95%) 83. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 84. (0.00058) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0001 0.9989 -0.0184 0.0120 0.0403 85. (0.00005) RY*( 2) H 11 s( 0.01%)p 1.00( 99.99%) 86. (0.00005) RY*( 3) H 11 s( 0.05%)p99.99( 99.95%) 87. (0.00000) RY*( 4) H 11 s( 0.20%)p99.99( 99.80%) 88. (0.00335) RY*( 1) C 12 s( 0.32%)p99.99( 92.26%)d23.48( 7.43%) 0.0000 -0.0024 0.0561 -0.0037 -0.0133 -0.4681 0.0134 0.8227 0.0096 0.1616 0.0547 -0.0979 0.1407 0.1768 0.1032 89. (0.00310) RY*( 2) C 12 s( 0.01%)p99.99( 90.86%)d99.99( 9.13%) 0.0000 -0.0007 0.0117 0.0010 0.0162 0.7480 0.0079 0.3311 0.0121 0.4890 -0.1037 0.1315 0.0516 -0.0826 0.2318 90. (0.00162) RY*( 3) C 12 s( 52.42%)p 0.87( 45.68%)d 0.04( 1.90%) 0.0000 -0.0073 0.7240 -0.0001 -0.0146 0.2606 -0.0252 0.2386 0.0363 -0.5742 0.0150 -0.0352 -0.1082 -0.0744 0.0171 91. (0.00031) RY*( 4) C 12 s( 42.40%)p 1.17( 49.71%)d 0.19( 7.89%) 0.0000 0.0148 0.6266 0.1764 0.0101 -0.2491 0.0192 -0.3279 -0.0250 0.5714 0.0910 -0.1159 -0.1349 0.0540 0.1900 92. (0.00002) RY*( 5) C 12 s( 2.86%)p 1.12( 3.21%)d32.83( 93.93%) 93. (0.00002) RY*( 6) C 12 s( 1.50%)p 2.02( 3.02%)d63.73( 95.48%) 94. (0.00003) RY*( 7) C 12 s( 7.07%)p 0.88( 6.25%)d12.26( 86.68%) 95. (0.00002) RY*( 8) C 12 s( 0.53%)p 8.99( 4.81%)d99.99( 94.66%) 96. (0.00001) RY*( 9) C 12 s( 0.42%)p 4.83( 2.04%)d99.99( 97.54%) 97. (0.00000) RY*(10) C 12 s( 92.43%)p 0.03( 2.52%)d 0.05( 5.05%) 98. (0.00051) RY*( 1) H 13 s( 99.85%)p 0.00( 0.15%) 0.0003 0.9992 0.0347 0.0101 -0.0142 99. (0.00006) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 13 s( 0.20%)p99.99( 99.80%) 102. (0.00105) RY*( 1) H 14 s( 98.83%)p 0.01( 1.17%) -0.0019 0.9941 -0.0018 0.0998 -0.0421 103. (0.00007) RY*( 2) H 14 s( 1.14%)p87.06( 98.86%) 104. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 105. (0.00001) RY*( 4) H 14 s( 0.09%)p99.99( 99.91%) 106. (0.00050) RY*( 1) H 15 s( 99.87%)p 0.00( 0.13%) 0.0002 0.9994 -0.0075 0.0352 -0.0018 107. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 15 s( 0.01%)p 1.00( 99.99%) 109. (0.00000) RY*( 4) H 15 s( 0.18%)p99.99( 99.82%) 110. (0.00128) RY*( 1) N 16 s( 52.81%)p 0.85( 44.93%)d 0.04( 2.26%) 0.0000 0.0011 0.7247 -0.0536 -0.0036 -0.3499 0.0059 0.0970 -0.0003 -0.5634 -0.0521 0.0860 -0.0048 -0.1082 -0.0272 111. (0.00087) RY*( 2) N 16 s( 19.06%)p 3.21( 61.25%)d 1.03( 19.69%) 0.0000 0.0005 0.4312 0.0678 -0.0015 0.4966 0.0056 0.4801 0.0043 0.3680 0.0192 0.1200 -0.3375 -0.0722 -0.2511 112. (0.00068) RY*( 3) N 16 s( 5.70%)p 0.82( 4.68%)d15.71( 89.62%) 0.0000 0.0004 0.2370 0.0297 -0.0013 0.0359 0.0010 0.0957 0.0039 0.1906 -0.5351 -0.6595 0.1448 0.1912 0.3425 113. (0.00065) RY*( 4) N 16 s( 0.85%)p 0.50( 0.43%)d99.99( 98.72%) 0.0000 0.0003 0.0884 0.0263 0.0054 -0.0515 -0.0004 -0.0394 0.0063 -0.0017 0.5918 -0.6558 0.1091 0.0190 -0.4411 114. (0.00058) RY*( 5) N 16 s( 7.91%)p 0.76( 6.03%)d10.89( 86.06%) 0.0000 0.0014 0.2780 0.0422 -0.0030 0.0948 -0.0182 -0.1636 -0.0004 0.1556 0.5665 0.0742 -0.0650 0.1894 0.7029 115. (0.00055) RY*( 6) N 16 s( 1.28%)p 4.21( 5.39%)d72.90( 93.33%) 0.0000 0.0005 0.1131 0.0028 0.0162 0.2125 -0.0012 0.0009 -0.0102 -0.0913 -0.0149 0.2421 0.4525 0.7836 -0.2359 116. (0.00042) RY*( 7) N 16 s( 3.07%)p 2.02( 6.18%)d29.60( 90.76%) 0.0000 0.0007 0.1448 0.0984 -0.0102 0.1716 0.0026 0.0017 -0.0152 0.1789 0.0382 0.1292 0.7824 -0.5247 0.0438 117. (0.00029) RY*( 8) N 16 s( 8.99%)p 8.91( 80.09%)d 1.21( 10.91%) 0.0000 0.0019 0.2935 0.0613 0.0042 -0.4568 0.0049 -0.4690 -0.0003 0.6101 -0.1150 0.1597 -0.0645 0.0635 -0.2494 118. (0.00020) RY*( 9) N 16 s( 2.56%)p34.96( 89.39%)d 3.15( 8.05%) 0.0000 0.0044 0.1596 0.0086 -0.0014 0.5763 0.0031 -0.7089 0.0048 -0.2435 -0.1543 -0.0815 -0.1565 -0.1244 -0.1004 119. (0.00001) RY*(10) N 16 s( 97.78%)p 0.02( 1.75%)d 0.00( 0.47%) 120. (0.00185) RY*( 1) O 17 s( 3.04%)p29.32( 89.25%)d 2.53( 7.70%) 0.0000 -0.0007 0.1716 -0.0313 -0.0053 -0.8015 0.0020 -0.0494 0.0030 0.4977 -0.1490 -0.1129 -0.0232 -0.1010 0.1771 121. (0.00125) RY*( 2) O 17 s( 8.27%)p10.56( 87.33%)d 0.53( 4.40%) 0.0000 -0.0045 0.2874 -0.0098 0.0067 0.3196 -0.0073 -0.8208 0.0054 0.3119 -0.0012 0.0590 -0.0461 0.1164 0.1576 122. (0.00015) RY*( 3) O 17 s( 74.89%)p 0.26( 19.25%)d 0.08( 5.85%) 0.0000 0.0004 0.8614 0.0832 -0.0009 -0.0470 -0.0083 0.0833 0.0105 -0.4280 -0.0639 -0.0867 0.1363 -0.1683 0.0062 123. (0.00006) RY*( 4) O 17 s( 5.05%)p16.83( 84.93%)d 1.99( 10.02%) 124. (0.00000) RY*( 5) O 17 s( 99.63%)p 0.00( 0.32%)d 0.00( 0.05%) 125. (0.00001) RY*( 6) O 17 s( 1.44%)p 1.62( 2.32%)d67.01( 96.24%) 126. (0.00000) RY*( 7) O 17 s( 1.15%)p 1.70( 1.96%)d83.89( 96.88%) 127. (0.00001) RY*( 8) O 17 s( 3.05%)p 1.89( 5.77%)d29.85( 91.17%) 128. (0.00001) RY*( 9) O 17 s( 2.21%)p 1.40( 3.10%)d42.81( 94.69%) 129. (0.00001) RY*(10) O 17 s( 1.26%)p 4.85( 6.10%)d73.58( 92.64%) 130. (0.00123) RY*( 1) H 18 s( 54.83%)p 0.82( 45.17%) 0.0078 0.7404 -0.5513 0.3767 0.0765 131. (0.00081) RY*( 2) H 18 s( 21.73%)p 3.60( 78.27%) 0.0094 0.4660 0.3725 -0.4987 0.6287 132. (0.00064) RY*( 3) H 18 s( 19.99%)p 4.00( 80.01%) 0.0038 0.4470 0.2292 -0.3862 -0.7736 133. (0.00001) RY*( 4) H 18 s( 3.69%)p26.12( 96.31%) 134. (0.00477) BD*( 1) C 1 - H 2 ( 36.39%) 0.6032* C 1 s( 26.49%)p 2.77( 73.46%)d 0.00( 0.05%) 0.0000 -0.5147 -0.0029 0.0004 0.2959 0.0204 -0.8040 0.0162 -0.0067 0.0005 0.0097 0.0001 -0.0005 0.0172 0.0109 ( 63.61%) -0.7976* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0117 0.0196 0.0000 135. (0.00663) BD*( 1) C 1 - H 3 ( 36.33%) 0.6027* C 1 s( 26.59%)p 2.76( 73.36%)d 0.00( 0.05%) 0.0000 -0.5156 -0.0034 0.0004 0.2334 0.0212 0.4102 -0.0074 0.7143 -0.0112 -0.0034 -0.0060 -0.0161 0.0045 -0.0135 ( 63.67%) -0.7979* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0020 -0.0092 -0.0099 -0.0184 136. (0.00504) BD*( 1) C 1 - H 4 ( 36.87%) 0.6072* C 1 s( 26.14%)p 2.82( 73.80%)d 0.00( 0.05%) 0.0000 -0.5113 -0.0036 0.0005 0.2563 0.0233 0.4278 -0.0077 -0.6990 0.0114 -0.0041 0.0070 0.0168 0.0047 -0.0128 ( 63.13%) -0.7945* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0110 -0.0101 0.0174 137. (0.01906) BD*( 1) C 1 - N 16 ( 65.94%) 0.8120* C 1 s( 20.81%)p 3.80( 79.03%)d 0.01( 0.16%) -0.0003 -0.4556 0.0237 -0.0025 -0.8873 -0.0378 -0.0363 -0.0025 -0.0164 -0.0007 -0.0026 -0.0013 0.0000 -0.0346 0.0203 ( 34.06%) -0.5836* N 16 s( 25.47%)p 2.92( 74.49%)d 0.00( 0.03%) 0.0000 -0.5047 0.0036 -0.0001 0.8621 0.0020 0.0404 -0.0003 0.0105 -0.0001 -0.0008 0.0000 -0.0002 -0.0156 0.0089 138. (0.02207) BD*( 1) C 5 - H 6 ( 37.08%) 0.6089* C 5 s( 27.90%)p 2.58( 72.03%)d 0.00( 0.06%) 0.0002 -0.5281 -0.0120 0.0000 -0.8426 0.0145 -0.0928 0.0340 0.0178 0.0001 -0.0086 0.0010 0.0023 -0.0205 0.0115 ( 62.92%) -0.7932* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0046 0.0234 -0.0005 -0.0002 139. (0.01894) BD*( 1) C 5 - H 7 ( 37.67%) 0.6137* C 5 s( 28.24%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0000 -0.5312 -0.0173 0.0002 0.2759 -0.0261 0.3848 0.0095 -0.7013 0.0133 -0.0065 0.0135 0.0148 -0.0009 -0.0141 ( 62.33%) -0.7895* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0034 -0.0045 -0.0116 0.0199 140. (0.08999) BD*( 1) C 5 - N 16 ( 67.28%) 0.8202* C 5 s( 20.28%)p 3.92( 79.55%)d 0.01( 0.18%) -0.0003 -0.4501 0.0135 0.0006 0.3707 0.0084 -0.8099 -0.0199 0.0407 -0.0055 0.0268 0.0014 0.0019 0.0243 0.0215 ( 32.72%) -0.5720* N 16 s( 23.48%)p 3.26( 76.49%)d 0.00( 0.03%) 0.0000 -0.4845 -0.0026 -0.0002 -0.3217 0.0015 0.8132 -0.0040 0.0079 0.0010 0.0103 0.0000 0.0002 0.0112 0.0090 141. (0.00724) BD*( 1) C 5 - O 17 ( 66.10%) 0.8130* C 5 s( 23.71%)p 3.21( 76.04%)d 0.01( 0.24%) 0.0000 0.4843 -0.0506 0.0000 -0.2715 0.0010 -0.4276 -0.0325 -0.7078 -0.0429 0.0150 0.0229 0.0326 -0.0046 0.0245 ( 33.90%) -0.5822* O 17 s( 32.28%)p 2.10( 67.64%)d 0.00( 0.08%) 0.0000 0.5681 -0.0061 -0.0029 0.2078 0.0069 0.3860 0.0046 0.6958 0.0032 0.0033 -0.0003 0.0152 -0.0038 0.0232 142. (0.00520) BD*( 1) C 8 - H 9 ( 36.53%) 0.6044* C 8 s( 26.31%)p 2.80( 73.64%)d 0.00( 0.05%) 0.0000 -0.5129 -0.0036 0.0004 -0.8577 0.0067 0.0046 -0.0136 0.0026 -0.0219 0.0021 0.0034 0.0002 -0.0193 0.0115 ( 63.47%) -0.7967* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0008 0.0226 0.0025 0.0036 143. (0.00457) BD*( 1) C 8 - H 10 ( 36.31%) 0.6025* C 8 s( 26.45%)p 2.78( 73.50%)d 0.00( 0.05%) 0.0000 -0.5143 -0.0028 0.0004 0.3037 -0.0138 -0.8010 0.0031 0.0206 -0.0213 0.0140 -0.0013 0.0039 0.0130 0.0110 ( 63.69%) -0.7981* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0061 0.0219 0.0030 144. (0.00514) BD*( 1) C 8 - H 11 ( 36.65%) 0.6054* C 8 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.05%) 0.0000 -0.5126 -0.0036 0.0004 0.3071 -0.0130 0.4284 -0.0206 -0.6769 -0.0109 -0.0085 0.0117 0.0164 0.0031 -0.0065 ( 63.35%) -0.7959* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0063 -0.0080 0.0206 145. (0.01703) BD*( 1) C 8 - N 16 ( 65.93%) 0.8120* C 8 s( 20.99%)p 3.76( 78.85%)d 0.01( 0.16%) 0.0003 0.4576 -0.0232 0.0025 -0.2765 -0.0125 -0.4159 -0.0154 -0.7332 -0.0316 0.0099 0.0182 0.0270 -0.0045 0.0209 ( 34.07%) -0.5837* N 16 s( 25.64%)p 2.90( 74.33%)d 0.00( 0.03%) 0.0000 0.5063 -0.0026 0.0000 0.2689 -0.0003 0.4010 0.0025 0.7143 0.0010 0.0043 0.0080 0.0125 -0.0021 0.0097 146. (0.00475) BD*( 1) C 12 - H 13 ( 36.70%) 0.6058* C 12 s( 26.22%)p 2.81( 73.73%)d 0.00( 0.05%) 0.0000 -0.5120 -0.0033 0.0004 -0.8535 0.0056 -0.0651 -0.0126 -0.0624 0.0234 -0.0010 -0.0066 -0.0005 -0.0192 0.0109 ( 63.30%) -0.7956* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0225 0.0038 -0.0025 147. (0.00645) BD*( 1) C 12 - H 14 ( 35.78%) 0.5982* C 12 s( 26.91%)p 2.71( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0037 0.0003 0.2264 -0.0131 0.4584 -0.0199 0.6844 0.0078 -0.0069 -0.0089 -0.0173 0.0050 -0.0067 ( 64.22%) -0.8014* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0017 -0.0040 -0.0109 -0.0201 148. (0.00457) BD*( 1) C 12 - H 15 ( 36.68%) 0.6056* C 12 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0026 0.0004 0.3676 -0.0148 -0.7739 0.0003 0.0064 0.0217 0.0163 0.0014 -0.0031 0.0108 0.0114 ( 63.32%) -0.7958* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0075 0.0213 -0.0039 149. (0.01841) BD*( 1) C 12 - N 16 ( 66.41%) 0.8149* C 12 s( 20.43%)p 3.89( 79.40%)d 0.01( 0.16%) 0.0003 0.4514 -0.0237 0.0025 -0.2894 -0.0132 -0.4299 -0.0167 0.7239 0.0312 0.0108 -0.0187 -0.0275 -0.0045 0.0200 ( 33.59%) -0.5796* N 16 s( 25.41%)p 2.93( 74.56%)d 0.00( 0.03%) 0.0000 0.5041 -0.0022 0.0001 0.2839 0.0000 0.4193 0.0010 -0.6994 -0.0002 0.0051 -0.0077 -0.0123 -0.0024 0.0081 150. (0.00587) BD*( 1) O 17 - H 18 ( 23.74%) 0.4872* O 17 s( 22.10%)p 3.52( 77.83%)d 0.00( 0.07%) 0.0002 -0.4698 0.0156 -0.0014 0.6423 0.0144 0.5885 0.0210 -0.1351 0.0226 -0.0159 0.0172 0.0120 -0.0068 0.0001 ( 76.26%) -0.8733* H 18 s( 99.77%)p 0.00( 0.23%) -0.9989 0.0032 -0.0328 -0.0345 0.0045 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 5. BD ( 1) C 5 - H 6 89.6 7.3 91.2 4.1 3.6 -- -- -- 6. BD ( 1) C 5 - H 7 31.4 234.6 34.2 237.7 3.3 -- -- -- 7. BD ( 1) C 5 - N 16 89.8 112.2 92.2 114.6 3.4 -- -- -- 8. BD ( 1) C 5 - O 17 145.9 240.6 144.6 239.5 1.5 32.5 61.2 1.6 17. BD ( 1) O 17 - H 18 79.1 222.4 82.8 222.9 3.8 -- -- -- 24. LP ( 1) O 17 -- -- 155.4 7.7 -- -- -- -- 25. LP ( 2) O 17 -- -- 102.9 133.5 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - H 2 /140. BD*( 1) C 5 - N 16 2.70 0.73 0.040 2. BD ( 1) C 1 - H 3 /145. BD*( 1) C 8 - N 16 2.76 0.78 0.042 3. BD ( 1) C 1 - H 4 /149. BD*( 1) C 12 - N 16 2.66 0.78 0.041 4. BD ( 1) C 1 - N 16 / 50. RY*( 3) C 5 1.13 1.69 0.039 4. BD ( 1) C 1 - N 16 / 66. RY*( 1) C 8 1.06 1.61 0.037 4. BD ( 1) C 1 - N 16 / 89. RY*( 2) C 12 0.92 1.59 0.034 4. BD ( 1) C 1 - N 16 /138. BD*( 1) C 5 - H 6 0.64 1.19 0.025 4. BD ( 1) C 1 - N 16 /142. BD*( 1) C 8 - H 9 1.11 1.18 0.032 4. BD ( 1) C 1 - N 16 /145. BD*( 1) C 8 - N 16 0.65 0.98 0.023 4. BD ( 1) C 1 - N 16 /146. BD*( 1) C 12 - H 13 1.05 1.19 0.032 4. BD ( 1) C 1 - N 16 /149. BD*( 1) C 12 - N 16 0.67 0.98 0.023 5. BD ( 1) C 5 - H 6 /120. RY*( 1) O 17 1.02 1.73 0.038 5. BD ( 1) C 5 - H 6 /137. BD*( 1) C 1 - N 16 2.58 0.79 0.040 5. BD ( 1) C 5 - H 6 /150. BD*( 1) O 17 - H 18 2.22 1.01 0.042 6. BD ( 1) C 5 - H 7 /120. RY*( 1) O 17 0.51 1.74 0.027 6. BD ( 1) C 5 - H 7 /149. BD*( 1) C 12 - N 16 2.32 0.80 0.039 7. BD ( 1) C 5 - N 16 / 26. RY*( 1) C 1 1.16 1.51 0.038 7. BD ( 1) C 5 - N 16 / 67. RY*( 2) C 8 1.29 1.57 0.040 7. BD ( 1) C 5 - N 16 / 88. RY*( 1) C 12 1.22 1.54 0.039 7. BD ( 1) C 5 - N 16 /121. RY*( 2) O 17 0.55 1.80 0.028 7. BD ( 1) C 5 - N 16 /134. BD*( 1) C 1 - H 2 1.23 1.16 0.034 7. BD ( 1) C 5 - N 16 /137. BD*( 1) C 1 - N 16 0.55 0.95 0.020 7. BD ( 1) C 5 - N 16 /143. BD*( 1) C 8 - H 10 1.18 1.16 0.033 7. BD ( 1) C 5 - N 16 /148. BD*( 1) C 12 - H 15 1.19 1.16 0.033 7. BD ( 1) C 5 - N 16 /149. BD*( 1) C 12 - N 16 0.57 0.95 0.021 8. BD ( 1) C 5 - O 17 /145. BD*( 1) C 8 - N 16 0.97 1.14 0.030 9. BD ( 1) C 8 - H 9 /137. BD*( 1) C 1 - N 16 2.73 0.78 0.041 10. BD ( 1) C 8 - H 10 /140. BD*( 1) C 5 - N 16 2.59 0.73 0.040 11. BD ( 1) C 8 - H 11 /149. BD*( 1) C 12 - N 16 2.69 0.78 0.041 12. BD ( 1) C 8 - N 16 / 27. RY*( 2) C 1 0.99 1.60 0.036 12. BD ( 1) C 8 - N 16 / 89. RY*( 2) C 12 1.00 1.59 0.036 12. BD ( 1) C 8 - N 16 /135. BD*( 1) C 1 - H 3 1.09 1.19 0.032 12. BD ( 1) C 8 - N 16 /137. BD*( 1) C 1 - N 16 0.68 0.98 0.023 12. BD ( 1) C 8 - N 16 /141. BD*( 1) C 5 - O 17 1.68 1.06 0.038 12. BD ( 1) C 8 - N 16 /147. BD*( 1) C 12 - H 14 1.01 1.21 0.031 12. BD ( 1) C 8 - N 16 /149. BD*( 1) C 12 - N 16 0.68 0.98 0.023 13. BD ( 1) C 12 - H 13 /137. BD*( 1) C 1 - N 16 2.67 0.77 0.041 14. BD ( 1) C 12 - H 14 /145. BD*( 1) C 8 - N 16 2.75 0.77 0.041 15. BD ( 1) C 12 - H 15 /140. BD*( 1) C 5 - N 16 2.62 0.72 0.040 16. BD ( 1) C 12 - N 16 / 27. RY*( 2) C 1 0.93 1.60 0.034 16. BD ( 1) C 12 - N 16 / 48. RY*( 1) C 5 0.78 1.78 0.033 16. BD ( 1) C 12 - N 16 / 66. RY*( 1) C 8 0.86 1.60 0.033 16. BD ( 1) C 12 - N 16 /136. BD*( 1) C 1 - H 4 1.15 1.17 0.033 16. BD ( 1) C 12 - N 16 /137. BD*( 1) C 1 - N 16 0.67 0.97 0.023 16. BD ( 1) C 12 - N 16 /139. BD*( 1) C 5 - H 7 0.77 1.16 0.027 16. BD ( 1) C 12 - N 16 /144. BD*( 1) C 8 - H 11 1.14 1.18 0.033 16. BD ( 1) C 12 - N 16 /145. BD*( 1) C 8 - N 16 0.66 0.97 0.023 17. BD ( 1) O 17 - H 18 / 48. RY*( 1) C 5 0.95 1.78 0.037 17. BD ( 1) O 17 - H 18 / 49. RY*( 2) C 5 0.86 1.92 0.036 17. BD ( 1) O 17 - H 18 /138. BD*( 1) C 5 - H 6 1.86 1.18 0.042 17. BD ( 1) O 17 - H 18 /139. BD*( 1) C 5 - H 7 0.63 1.17 0.024 17. BD ( 1) O 17 - H 18 /140. BD*( 1) C 5 - N 16 0.51 0.93 0.020 18. CR ( 1) C 1 / 36. RY*( 1) H 2 0.54 10.76 0.068 18. CR ( 1) C 1 / 40. RY*( 1) H 3 0.57 10.79 0.070 18. CR ( 1) C 1 / 44. RY*( 1) H 4 0.51 10.76 0.066 19. CR ( 1) C 5 /118. RY*( 9) N 16 0.54 11.21 0.069 19. CR ( 1) C 5 /141. BD*( 1) C 5 - O 17 0.52 10.51 0.066 19. CR ( 1) C 5 /150. BD*( 1) O 17 - H 18 0.54 10.65 0.067 20. CR ( 1) C 8 / 76. RY*( 1) H 9 0.53 10.77 0.068 20. CR ( 1) C 8 / 80. RY*( 1) H 10 0.54 10.76 0.068 20. CR ( 1) C 8 / 84. RY*( 1) H 11 0.52 10.76 0.067 21. CR ( 1) C 12 / 98. RY*( 1) H 13 0.52 10.76 0.067 21. CR ( 1) C 12 /102. RY*( 1) H 14 0.61 10.80 0.073 21. CR ( 1) C 12 /106. RY*( 1) H 15 0.52 10.76 0.067 21. CR ( 1) C 12 /117. RY*( 8) N 16 0.78 11.24 0.084 22. CR ( 1) N 16 / 28. RY*( 3) C 1 0.89 15.31 0.104 22. CR ( 1) N 16 / 68. RY*( 3) C 8 0.78 15.38 0.098 22. CR ( 1) N 16 / 90. RY*( 3) C 12 0.85 15.33 0.102 23. CR ( 1) O 17 / 48. RY*( 1) C 5 0.89 20.04 0.119 23. CR ( 1) O 17 / 49. RY*( 2) C 5 0.59 20.18 0.097 23. CR ( 1) O 17 / 50. RY*( 3) C 5 0.91 19.94 0.121 24. LP ( 1) O 17 / 48. RY*( 1) C 5 0.89 1.64 0.034 24. LP ( 1) O 17 / 49. RY*( 2) C 5 0.66 1.78 0.031 24. LP ( 1) O 17 / 50. RY*( 3) C 5 0.71 1.54 0.030 24. LP ( 1) O 17 / 51. RY*( 4) C 5 0.73 2.45 0.038 24. LP ( 1) O 17 /132. RY*( 3) H 18 0.62 2.60 0.036 24. LP ( 1) O 17 /138. BD*( 1) C 5 - H 6 1.21 1.04 0.032 24. LP ( 1) O 17 /139. BD*( 1) C 5 - H 7 3.97 1.02 0.057 25. LP ( 2) O 17 / 48. RY*( 1) C 5 0.69 1.37 0.028 25. LP ( 2) O 17 / 49. RY*( 2) C 5 0.70 1.51 0.030 25. LP ( 2) O 17 / 53. RY*( 6) C 5 0.96 1.84 0.039 25. LP ( 2) O 17 /130. RY*( 1) H 18 1.00 1.77 0.039 25. LP ( 2) O 17 /131. RY*( 2) H 18 1.02 2.32 0.045 25. LP ( 2) O 17 /138. BD*( 1) C 5 - H 6 2.97 0.77 0.043 25. LP ( 2) O 17 /139. BD*( 1) C 5 - H 7 0.83 0.75 0.023 25. LP ( 2) O 17 /140. BD*( 1) C 5 - N 16 18.96 0.51 0.088 25. LP ( 2) O 17 /145. BD*( 1) C 8 - N 16 0.58 0.56 0.016 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12NO) 1. BD ( 1) C 1 - H 2 1.99045 -0.70833 140(v) 2. BD ( 1) C 1 - H 3 1.99098 -0.70876 145(v) 3. BD ( 1) C 1 - H 4 1.99111 -0.71043 149(v) 4. BD ( 1) C 1 - N 16 1.98524 -0.90702 50(v),142(v),66(v),146(v) 89(v),149(g),145(g),138(v) 5. BD ( 1) C 5 - H 6 1.98441 -0.71934 137(v),150(v),120(v) 6. BD ( 1) C 5 - H 7 1.99024 -0.73186 149(v),120(v) 7. BD ( 1) C 5 - N 16 1.98195 -0.87678 67(v),134(v),88(v),148(v) 143(v),26(v),149(g),137(g) 121(v) 8. BD ( 1) C 5 - O 17 1.99697 -1.06960 145(v) 9. BD ( 1) C 8 - H 9 1.99060 -0.71000 137(v) 10. BD ( 1) C 8 - H 10 1.99029 -0.70908 140(v) 11. BD ( 1) C 8 - H 11 1.99084 -0.71067 149(v) 12. BD ( 1) C 8 - N 16 1.98455 -0.90895 141(v),135(v),147(v),89(v) 27(v),137(g),149(g) 13. BD ( 1) C 12 - H 13 1.99083 -0.70257 137(v) 14. BD ( 1) C 12 - H 14 1.99057 -0.69941 145(v) 15. BD ( 1) C 12 - H 15 1.99048 -0.70346 140(v) 16. BD ( 1) C 12 - N 16 1.98442 -0.89990 136(v),144(v),27(v),66(v) 48(v),139(v),137(g),145(g) 17. BD ( 1) O 17 - H 18 1.98889 -0.90665 138(v),48(v),49(v),139(v) 140(v) 18. CR ( 1) C 1 1.99946 -10.28732 40(v),36(v),44(v) 19. CR ( 1) C 5 1.99939 -10.36050 118(v),150(v),141(g) 20. CR ( 1) C 8 1.99946 -10.28936 80(v),76(v),84(v) 21. CR ( 1) C 12 1.99946 -10.28092 117(v),102(v),106(v),98(v) 22. CR ( 1) N 16 1.99949 -14.46990 28(v),90(v),68(v) 23. CR ( 1) O 17 1.99981 -19.16071 50(v),48(v),49(v) 24. LP ( 1) O 17 1.97912 -0.76072 139(v),138(v),48(v),51(v) 50(v),49(v),132(v) 25. LP ( 2) O 17 1.90252 -0.48928 140(v),138(v),131(v),130(v) 53(v),139(v),49(v),48(v) 145(r) 26. RY*( 1) C 1 0.00365 0.63245 27. RY*( 2) C 1 0.00305 0.69558 28. RY*( 3) C 1 0.00152 0.84229 29. RY*( 4) C 1 0.00035 0.93824 30. RY*( 5) C 1 0.00005 2.03136 31. RY*( 6) C 1 0.00002 1.94641 32. RY*( 7) C 1 0.00002 2.14799 33. RY*( 8) C 1 0.00001 2.13175 34. RY*( 9) C 1 0.00000 3.70859 35. RY*( 10) C 1 0.00001 2.13263 36. RY*( 1) H 2 0.00050 0.47117 37. RY*( 2) H 2 0.00006 2.17724 38. RY*( 3) H 2 0.00005 2.16418 39. RY*( 4) H 2 0.00000 2.77515 40. RY*( 1) H 3 0.00140 0.50189 41. RY*( 2) H 3 0.00005 2.16914 42. RY*( 3) H 3 0.00006 2.17590 43. RY*( 4) H 3 0.00000 2.75924 44. RY*( 1) H 4 0.00053 0.47122 45. RY*( 2) H 4 0.00006 2.16611 46. RY*( 3) H 4 0.00005 2.15227 47. RY*( 4) H 4 0.00001 2.77999 48. RY*( 1) C 5 0.00541 0.87643 49. RY*( 2) C 5 0.00513 1.01646 50. RY*( 3) C 5 0.00280 0.78213 51. RY*( 4) C 5 0.00163 1.69176 52. RY*( 5) C 5 0.00103 1.61640 53. RY*( 6) C 5 0.00064 1.34864 54. RY*( 7) C 5 0.00011 2.44981 55. RY*( 8) C 5 0.00001 2.87541 56. RY*( 9) C 5 0.00001 2.11210 57. RY*( 10) C 5 0.00001 2.27113 58. RY*( 1) H 6 0.00124 0.49076 59. RY*( 2) H 6 0.00006 2.17435 60. RY*( 3) H 6 0.00003 2.26202 61. RY*( 4) H 6 0.00001 2.75025 62. RY*( 1) H 7 0.00100 0.47104 63. RY*( 2) H 7 0.00008 2.13099 64. RY*( 3) H 7 0.00004 2.26088 65. RY*( 4) H 7 0.00001 2.76409 66. RY*( 1) C 8 0.00303 0.69890 67. RY*( 2) C 8 0.00297 0.69440 68. RY*( 3) C 8 0.00116 0.91440 69. RY*( 4) C 8 0.00027 0.85744 70. RY*( 5) C 8 0.00001 2.00509 71. RY*( 6) C 8 0.00002 1.93157 72. RY*( 7) C 8 0.00002 2.03947 73. RY*( 8) C 8 0.00002 2.18108 74. RY*( 9) C 8 0.00001 2.02447 75. RY*( 10) C 8 0.00000 3.86118 76. RY*( 1) H 9 0.00058 0.47825 77. RY*( 2) H 9 0.00006 2.17147 78. RY*( 3) H 9 0.00005 2.16561 79. RY*( 4) H 9 0.00000 2.76831 80. RY*( 1) H 10 0.00055 0.46953 81. RY*( 2) H 10 0.00006 2.17357 82. RY*( 3) H 10 0.00005 2.17073 83. RY*( 4) H 10 0.00000 2.77378 84. RY*( 1) H 11 0.00058 0.47413 85. RY*( 2) H 11 0.00005 2.16480 86. RY*( 3) H 11 0.00005 2.17215 87. RY*( 4) H 11 0.00000 2.76849 88. RY*( 1) C 12 0.00335 0.66767 89. RY*( 2) C 12 0.00310 0.68269 90. RY*( 3) C 12 0.00162 0.86317 91. RY*( 4) C 12 0.00031 0.96038 92. RY*( 5) C 12 0.00002 2.04244 93. RY*( 6) C 12 0.00002 1.92131 94. RY*( 7) C 12 0.00003 2.15500 95. RY*( 8) C 12 0.00002 2.15721 96. RY*( 9) C 12 0.00001 2.03616 97. RY*( 10) C 12 0.00000 3.79731 98. RY*( 1) H 13 0.00051 0.48206 99. RY*( 2) H 13 0.00006 2.17737 100. RY*( 3) H 13 0.00005 2.16999 101. RY*( 4) H 13 0.00000 2.78152 102. RY*( 1) H 14 0.00105 0.52374 103. RY*( 2) H 14 0.00007 2.19414 104. RY*( 3) H 14 0.00005 2.18583 105. RY*( 4) H 14 0.00001 2.75633 106. RY*( 1) H 15 0.00050 0.47667 107. RY*( 2) H 15 0.00006 2.16736 108. RY*( 3) H 15 0.00005 2.16975 109. RY*( 4) H 15 0.00000 2.78925 110. RY*( 1) N 16 0.00128 1.23607 111. RY*( 2) N 16 0.00087 1.22353 112. RY*( 3) N 16 0.00068 1.71533 113. RY*( 4) N 16 0.00065 1.77942 114. RY*( 5) N 16 0.00058 2.04178 115. RY*( 6) N 16 0.00055 2.11015 116. RY*( 7) N 16 0.00042 1.94879 117. RY*( 8) N 16 0.00029 0.96170 118. RY*( 9) N 16 0.00020 0.84706 119. RY*( 10) N 16 0.00001 3.81427 120. RY*( 1) O 17 0.00185 1.01102 121. RY*( 2) O 17 0.00125 0.92555 122. RY*( 3) O 17 0.00015 1.39478 123. RY*( 4) O 17 0.00006 1.01347 124. RY*( 5) O 17 0.00000 3.53902 125. RY*( 6) O 17 0.00001 2.29559 126. RY*( 7) O 17 0.00000 1.97948 127. RY*( 8) O 17 0.00001 2.08083 128. RY*( 9) O 17 0.00001 1.80620 129. RY*( 10) O 17 0.00001 2.03256 130. RY*( 1) H 18 0.00123 1.27871 131. RY*( 2) H 18 0.00081 1.83477 132. RY*( 3) H 18 0.00064 1.84286 133. RY*( 4) H 18 0.00001 2.71618 134. BD*( 1) C 1 - H 2 0.00477 0.28049 135. BD*( 1) C 1 - H 3 0.00663 0.28331 136. BD*( 1) C 1 - H 4 0.00504 0.27345 137. BD*( 1) C 1 - N 16 0.01906 0.07151 138. BD*( 1) C 5 - H 6 0.02207 0.27802 139. BD*( 1) C 5 - H 7 0.01894 0.26425 140. BD*( 1) C 5 - N 16 0.08999 0.01915 141. BD*( 1) C 5 - O 17 0.00724 0.14642 142. BD*( 1) C 8 - H 9 0.00520 0.27739 143. BD*( 1) C 8 - H 10 0.00457 0.28030 144. BD*( 1) C 8 - H 11 0.00514 0.27583 145. BD*( 1) C 8 - N 16 0.01703 0.07163 146. BD*( 1) C 12 - H 13 0.00475 0.28338 147. BD*( 1) C 12 - H 14 0.00645 0.29789 148. BD*( 1) C 12 - H 15 0.00457 0.28448 149. BD*( 1) C 12 - N 16 0.01841 0.07063 150. BD*( 1) O 17 - H 18 0.00587 0.28902 ------------------------------- Total Lewis 49.69152 ( 99.3830%) Valence non-Lewis 0.24573 ( 0.4915%) Rydberg non-Lewis 0.06274 ( 0.1255%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 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 -0.000000563 -0.000001535 -0.000000134 2 1 -0.000000395 -0.000001106 -0.000000515 3 1 0.000000641 -0.000001127 -0.000000352 4 1 0.000000187 -0.000000981 -0.000000369 5 6 0.000000701 -0.000000371 0.000000067 6 1 0.000000545 0.000001202 0.000000296 7 1 0.000000831 0.000000510 0.000000272 8 6 -0.000000879 0.000000489 -0.000000116 9 1 -0.000000972 0.000000929 0.000000305 10 1 -0.000001500 -0.000000038 0.000000024 11 1 -0.000000631 0.000000266 0.000000251 12 6 0.000000227 0.000000880 -0.000000866 13 1 -0.000000416 0.000000741 0.000000252 14 1 0.000000412 -0.000000083 -0.000000147 15 1 -0.000001214 -0.000000607 0.000000389 16 7 -0.000000346 0.000000769 0.000000688 17 8 0.000001489 0.000000333 -0.000000276 18 1 0.000001883 -0.000000271 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001883 RMS 0.000000724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000964 RMS 0.000000196 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 0.50283 0.54044 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000771 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 2.93434 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 1.91479 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 -0.00001 -0.00001 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 -0.00002 -0.00002 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=-1.578410D-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) 105.9633 -DE/DX = 0.0 ! ! A11 A(7,5,17) 114.6575 -DE/DX = 0.0 ! ! A12 A(16,5,17) 110.5478 -DE/DX = 0.0 ! ! A13 A(9,8,10) 109.6958 -DE/DX = 0.0 ! ! A14 A(9,8,11) 110.0899 -DE/DX = 0.0 ! ! A15 A(9,8,16) 109.1262 -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) 109.2711 -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) 108.7193 -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) 60.5476 -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) -179.7859 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) 58.895 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) 60.1531 -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) -60.2025 -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) 56.5825 -DE/DX = 0.0 ! ! D15 D(7,5,16,12) 176.3257 -DE/DX = 0.0 ! ! D16 D(17,5,16,1) 61.0252 -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) 15.787 -DE/DX = 0.0 ! ! D21 D(16,5,17,18) -103.8988 -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) 177.7728 -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) -62.3538 -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) -64.5065 -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 -4.357868 0.907499 -0.942324 4 1 0 -4.391244 0.884118 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 1.247921 10 1 0 -2.448003 3.209071 1.225101 11 1 0 -2.454281 1.658919 2.108049 12 6 0 -2.047774 2.216588 -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 1.485661 -0.012420 17 8 0 -2.331591 -0.622278 -1.156032 18 1 0 -3.032452 -1.262396 -0.972537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090053 0.000000 3 H 1.088973 1.783561 0.000000 4 H 1.091239 1.783635 1.792333 0.000000 5 C 2.501082 3.448260 2.715069 2.719054 0.000000 6 H 3.406489 4.221364 3.681610 3.691917 1.092854 7 H 2.716097 3.698498 3.083130 2.476930 1.094152 8 C 2.466139 2.695475 3.404553 2.687116 2.479506 9 H 3.409670 3.695463 4.225606 3.674853 2.675277 10 H 2.707767 2.477854 3.693582 3.053299 3.432213 11 H 2.678882 3.018914 3.673289 2.436385 2.714025 12 C 2.462596 2.690766 2.671536 3.408988 2.488924 13 H 3.404291 3.666005 3.680286 4.229910 2.726257 14 H 2.709525 3.078762 2.459456 3.693891 2.661159 15 H 2.657056 2.421726 2.969204 3.661481 3.437944 16 N 1.504340 2.124455 2.120859 2.127498 1.552784 17 O 2.892496 3.883254 2.547879 3.245573 1.373645 18 H 3.017450 4.069232 2.542850 3.126311 1.947414 6 7 8 9 10 6 H 0.000000 7 H 1.795057 0.000000 8 C 2.644226 2.629127 0.000000 9 H 2.373566 2.936265 1.090688 0.000000 10 H 3.627300 3.641457 1.090183 1.783137 0.000000 11 H 3.028584 2.398645 1.090792 1.787944 1.783987 12 C 2.647941 3.408668 2.470195 2.704201 2.684656 13 H 2.422939 3.680599 2.656194 2.428193 2.964839 14 H 2.944894 3.665285 3.404456 3.666724 3.694853 15 H 3.654545 4.231642 2.730108 3.105563 2.488052 16 N 2.117420 2.131389 1.503810 2.127407 2.123758 17 O 2.025122 2.082818 3.695894 3.942050 4.512491 18 H 2.774943 2.200952 4.204353 4.592570 5.016493 11 12 13 14 15 11 H 0.000000 12 C 3.415540 0.000000 13 H 3.666285 1.090539 0.000000 14 H 4.228100 1.088725 1.785617 0.000000 15 H 3.708669 1.090048 1.786581 1.792812 0.000000 16 N 2.129324 1.509229 2.127653 2.122319 2.126482 17 O 3.984111 2.854168 3.234564 2.458834 3.833359 18 H 4.284667 3.625312 4.132251 3.199777 4.508383 16 17 18 16 N 0.000000 17 O 2.407350 0.000000 18 H 2.952056 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): 4.5528877 2.6802762 2.6737413 1\1\GINC-DYN1209-34\FOpt\RB3LYP\6-31G(d,p)\C4H12N1O1(1+)\TC1309\28-Jan -2014\0\\# opt=tight rb3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=conn ectivity int=ultrafine scf=conver=9\\N(CH3)3(CH2OH) + MO\\1,1\C,-4.044 33199,1.4211991,-0.0347611\H,-4.44134305,2.43635801,-0.02760463\H,-4.3 5786761,0.90749929,-0.94232425\H,-4.39124411,0.8841175,0.84954588\C,-1 .95370372,0.04845821,-0.01839649\H,-0.86961012,0.1863844,-0.01156811\H ,-2.28370419,-0.41551754,0.91594494\C,-2.07193209,2.18583573,1.2328386 9\H,-0.98138829,2.19511827,1.24792058\H,-2.44800278,3.20907052,1.22510 074\H,-2.45428136,1.65891887,2.10804948\C,-2.04777392,2.21658753,-1.23 704702\H,-0.9627251,2.30827539,-1.17756232\H,-2.32581775,1.64053749,-2 .11805836\H,-2.50524729,3.20567033,-1.26229002\N,-2.54153941,1.4856605 5,-0.01241967\O,-2.3315907,-0.62227835,-1.15603205\H,-3.03245211,-1.26 239607,-0.97253651\\Version=EM64M-G09RevD.01\HF=-289.3947064\RMSD=9.54 8e-10\RMSF=7.237e-07\Dipole=-0.3741458,0.2706323,0.7019832\Quadrupole= 15.1693814,-2.3090409,-12.8603405,-10.2136638,-0.5579575,0.1234642\PG= C01 [X(C4H12N1O1)]\\@ THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 3 minutes 35.6 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 28 15:15:59 2014.