Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5048. 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: EM64W-G09RevD.01 13-Apr-2013 03-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\oop17\Desktop\Inorganic Comp May 2019\OOP17_NME4_FREQ2 .chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------- New NMe4 Freq ------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.46409 0.34255 0.13376 H 1.71302 0.42044 1.19229 H 2.05502 -0.44629 -0.33212 H 1.65098 1.29372 -0.3651 C -0.27354 -1.31638 0.68635 H -0.01086 -1.22598 1.74055 H -1.33252 -1.55431 0.5841 H 0.33095 -2.09202 0.21573 C -0.35937 -0.11058 -1.46195 H -1.4177 -0.35789 -1.54743 H -0.15824 0.84431 -1.94801 H 0.24573 -0.89573 -1.91571 C -0.83119 1.0844 0.64184 H -0.62615 2.03004 0.13961 H -1.88581 0.82785 0.5395 H -0.56453 1.15584 1.69651 N 0.00002 0.00001 0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 1.464092 0.342553 0.133763 2 1 0 1.713018 0.420439 1.192291 3 1 0 2.055020 -0.446292 -0.332116 4 1 0 1.650981 1.293720 -0.365104 5 6 0 -0.273537 -1.316378 0.686353 6 1 0 -0.010856 -1.225982 1.740552 7 1 0 -1.332520 -1.554314 0.584097 8 1 0 0.330950 -2.092023 0.215729 9 6 0 -0.359371 -0.110576 -1.461953 10 1 0 -1.417696 -0.357885 -1.547429 11 1 0 -0.158240 0.844312 -1.948009 12 1 0 0.245731 -0.895734 -1.915711 13 6 0 -0.831189 1.084400 0.641839 14 1 0 -0.626146 2.030044 0.139613 15 1 0 -1.885805 0.827846 0.539501 16 1 0 -0.564533 1.155836 1.696506 17 7 0 0.000017 0.000005 0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090189 0.000000 3 H 1.090191 1.786618 0.000000 4 H 1.090190 1.786602 1.786611 0.000000 5 C 2.465109 2.686802 2.686356 3.409097 0.000000 6 H 2.686549 2.446024 3.028484 3.680270 1.090187 7 H 3.409097 3.680333 3.680025 4.232441 1.090190 8 H 2.686613 3.029233 2.445605 3.680096 1.090191 9 C 2.465087 3.409074 2.686731 2.686380 2.465065 10 H 3.409065 4.232402 3.680293 3.680010 2.686557 11 H 2.686540 3.680049 3.029074 2.445575 3.409067 12 H 2.686653 3.680342 2.446078 3.028666 2.686507 13 C 2.465115 2.686416 3.409077 2.686804 2.465095 14 H 2.686402 3.028308 3.680138 2.445858 3.409076 15 H 3.409097 3.680169 4.232404 3.680245 2.686758 16 H 2.686804 2.445870 3.680242 3.029480 2.686434 17 N 1.509551 2.129007 2.128973 2.129011 1.509557 6 7 8 9 10 6 H 0.000000 7 H 1.786613 0.000000 8 H 1.786601 1.786605 0.000000 9 C 3.409051 2.686581 2.686502 0.000000 10 H 3.680164 2.445833 3.028816 1.090193 0.000000 11 H 4.232413 3.680204 3.680099 1.090190 1.786609 12 H 3.680103 3.028802 2.445691 1.090192 1.786590 13 C 2.686630 2.686537 3.409076 2.465060 2.686461 14 H 3.680121 3.680238 4.232406 2.686715 3.029004 15 H 3.029219 2.445976 3.680281 2.686346 2.445478 16 H 2.445722 3.028559 3.680106 3.409069 3.679994 17 N 2.129002 2.129019 2.128998 1.509544 2.128982 11 12 13 14 15 11 H 0.000000 12 H 1.786616 0.000000 13 C 2.686599 3.409069 0.000000 14 H 2.446030 3.680313 1.090191 0.000000 15 H 3.028607 3.679978 1.090187 1.786598 0.000000 16 H 3.680300 4.232444 1.090198 1.786603 1.786616 17 N 2.129009 2.129016 1.509556 2.128997 2.129013 16 17 16 H 0.000000 17 N 2.129028 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.471499 0.311174 -0.129079 2 1 0 -1.726303 0.379434 -1.186873 3 1 0 -2.043821 -0.487973 0.342439 4 1 0 -1.676312 1.260262 0.366700 5 6 0 0.298355 -1.313172 -0.682141 6 1 0 0.029554 -1.232676 -1.735600 7 1 0 1.362511 -1.528391 -0.583313 8 1 0 -0.287781 -2.099387 -0.205876 9 6 0 0.367548 -0.096953 1.460887 10 1 0 1.431175 -0.321626 1.542976 11 1 0 0.148367 0.855503 1.943899 12 1 0 -0.219071 -0.892761 1.920327 13 6 0 0.805601 1.098951 -0.649668 14 1 0 0.582769 2.042151 -0.150432 15 1 0 1.865783 0.865027 -0.550665 16 1 0 0.533223 1.160406 -1.703501 17 7 0 -0.000017 0.000005 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168596 4.6168241 4.6167488 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0771450193 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473790. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181262406 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 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=43403637. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.43D-15 1.85D-09 XBig12= 2.57D+01 1.89D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.43D-15 1.85D-09 XBig12= 7.43D-01 1.68D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.64D-03 9.51D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.54D-06 2.77D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 6.29D-06. 9 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.42D-13 1.27D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 2.35D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 267 with 54 vectors. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64878 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19636 -0.92552 -0.92552 -0.92552 -0.80744 Alpha occ. eigenvalues -- -0.69892 -0.69892 -0.69892 -0.62246 -0.62245 Alpha occ. eigenvalues -- -0.58035 -0.58035 -0.58035 -0.57932 -0.57932 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13304 -0.06866 -0.06664 -0.06664 -0.06663 Alpha virt. eigenvalues -- -0.02633 -0.02633 -0.02632 -0.01161 -0.01161 Alpha virt. eigenvalues -- -0.00428 -0.00428 -0.00428 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29164 0.29164 0.29164 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37125 0.44842 0.44842 0.44843 Alpha virt. eigenvalues -- 0.54823 0.54824 0.54824 0.62478 0.62479 Alpha virt. eigenvalues -- 0.62480 0.67850 0.67851 0.67851 0.67961 Alpha virt. eigenvalues -- 0.73001 0.73118 0.73119 0.73119 0.73827 Alpha virt. eigenvalues -- 0.73827 0.77914 0.77915 0.77915 1.03591 Alpha virt. eigenvalues -- 1.03591 1.27487 1.27489 1.27490 1.30282 Alpha virt. eigenvalues -- 1.30283 1.30283 1.58812 1.61870 1.61870 Alpha virt. eigenvalues -- 1.61871 1.63904 1.63905 1.69269 1.69271 Alpha virt. eigenvalues -- 1.69271 1.82223 1.82224 1.82224 1.83658 Alpha virt. eigenvalues -- 1.86847 1.86848 1.86849 1.90596 1.91313 Alpha virt. eigenvalues -- 1.91314 1.91314 1.92354 1.92355 2.10499 Alpha virt. eigenvalues -- 2.10500 2.10501 2.21819 2.21820 2.21820 Alpha virt. eigenvalues -- 2.40716 2.40718 2.44136 2.44137 2.44137 Alpha virt. eigenvalues -- 2.47224 2.47831 2.47833 2.47833 2.66402 Alpha virt. eigenvalues -- 2.66402 2.66403 2.71254 2.71255 2.75260 Alpha virt. eigenvalues -- 2.75261 2.75261 2.95976 3.03756 3.03757 Alpha virt. eigenvalues -- 3.03757 3.20519 3.20519 3.20520 3.23321 Alpha virt. eigenvalues -- 3.23321 3.23322 3.32438 3.32439 3.96305 Alpha virt. eigenvalues -- 4.31121 4.33171 4.33172 4.33172 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64878 -10.41435 -10.41435 -10.41435 -10.41433 1 1 C 1S 0.00000 -0.07798 0.63670 -0.56157 0.50911 2 2S -0.00003 -0.00396 0.03229 -0.02838 0.02499 3 2PX 0.00026 -0.00005 0.00059 -0.00048 0.00037 4 2PY -0.00006 0.00008 -0.00003 0.00021 -0.00007 5 2PZ 0.00002 -0.00015 0.00008 0.00002 0.00004 6 3S -0.00017 0.00143 -0.01133 0.00958 -0.00576 7 3PX -0.00006 -0.00008 -0.00144 0.00079 0.00025 8 3PY 0.00001 -0.00065 -0.00065 -0.00127 -0.00018 9 3PZ -0.00001 0.00143 -0.00040 -0.00052 -0.00007 10 4XX 0.00026 0.00066 -0.00573 0.00502 -0.00468 11 4YY 0.00002 0.00066 -0.00554 0.00499 -0.00468 12 4ZZ 0.00001 0.00073 -0.00558 0.00492 -0.00469 13 4XY -0.00006 -0.00006 -0.00004 -0.00011 -0.00001 14 4XZ 0.00002 0.00011 -0.00003 -0.00003 -0.00001 15 4YZ -0.00001 -0.00001 0.00003 0.00003 0.00000 16 2 H 1S -0.00002 0.00014 0.00000 -0.00006 -0.00016 17 2S -0.00004 0.00054 0.00153 -0.00176 0.00106 18 3PX -0.00005 0.00003 0.00004 -0.00002 -0.00003 19 3PY 0.00001 0.00004 0.00006 0.00008 0.00002 20 3PZ -0.00002 0.00002 -0.00013 0.00011 -0.00006 21 3 H 1S -0.00002 -0.00014 -0.00004 -0.00007 -0.00016 22 2S -0.00004 -0.00087 0.00132 -0.00178 0.00107 23 3PX -0.00005 -0.00002 -0.00001 0.00000 -0.00005 24 3PY 0.00000 -0.00001 -0.00009 0.00013 -0.00004 25 3PZ 0.00000 -0.00006 0.00011 0.00000 0.00003 26 4 H 1S -0.00002 -0.00002 0.00012 0.00013 -0.00013 27 2S -0.00004 -0.00029 0.00217 -0.00080 0.00119 28 3PX -0.00005 0.00001 0.00006 -0.00001 -0.00002 29 3PY 0.00002 0.00004 0.00011 -0.00009 0.00006 30 3PZ 0.00000 -0.00010 0.00006 -0.00006 0.00003 31 5 C 1S 0.00000 -0.04404 0.22652 0.77980 0.56981 32 2S -0.00003 -0.00225 0.01153 0.03953 0.02806 33 2PX -0.00005 0.00002 0.00010 -0.00019 -0.00008 34 2PY 0.00023 0.00004 0.00021 0.00063 0.00038 35 2PZ 0.00012 -0.00015 0.00011 0.00031 0.00020 36 3S -0.00017 0.00083 -0.00418 -0.01381 -0.00682 37 3PX 0.00001 -0.00010 -0.00136 0.00079 -0.00011 38 3PY -0.00006 -0.00064 -0.00070 -0.00134 0.00014 39 3PZ -0.00003 0.00144 -0.00041 -0.00056 0.00004 40 4XX 0.00002 0.00037 -0.00190 -0.00685 -0.00521 41 4YY 0.00021 0.00030 -0.00205 -0.00695 -0.00522 42 4ZZ 0.00006 0.00049 -0.00202 -0.00684 -0.00522 43 4XY -0.00005 -0.00002 -0.00009 0.00007 0.00000 44 4XZ -0.00003 0.00001 -0.00002 0.00003 0.00000 45 4YZ 0.00012 0.00007 -0.00003 -0.00008 0.00000 46 6 H 1S -0.00002 0.00015 -0.00004 0.00006 -0.00015 47 2S -0.00004 0.00064 0.00032 0.00219 0.00124 48 3PX 0.00001 0.00004 0.00007 -0.00008 -0.00001 49 3PY -0.00004 0.00003 0.00005 0.00008 0.00000 50 3PZ -0.00004 0.00001 -0.00006 -0.00012 -0.00008 51 7 H 1S -0.00002 -0.00003 0.00017 -0.00002 -0.00014 52 2S -0.00004 -0.00023 0.00138 0.00178 0.00131 53 3PX 0.00003 0.00001 0.00004 0.00015 0.00008 54 3PY -0.00004 0.00004 0.00004 0.00003 -0.00002 55 3PZ -0.00002 -0.00009 0.00002 0.00005 0.00001 56 8 H 1S -0.00002 -0.00013 -0.00008 0.00005 -0.00015 57 2S -0.00004 -0.00077 0.00012 0.00216 0.00125 58 3PX 0.00000 -0.00004 0.00003 -0.00013 -0.00004 59 3PY -0.00005 -0.00001 -0.00004 -0.00004 -0.00006 60 3PZ -0.00001 -0.00006 0.00008 0.00009 0.00003 61 9 C 1S 0.00000 0.77644 -0.40185 -0.16253 0.44189 62 2S -0.00003 0.03929 -0.02029 -0.00817 0.02158 63 2PX -0.00007 -0.00013 0.00021 -0.00005 -0.00008 64 2PY 0.00002 0.00010 0.00005 0.00012 0.00003 65 2PZ -0.00026 -0.00070 0.00033 0.00017 -0.00031 66 3S -0.00017 -0.01347 0.00678 0.00262 -0.00459 67 3PX 0.00002 -0.00009 -0.00137 0.00077 -0.00012 68 3PY 0.00000 -0.00065 -0.00066 -0.00127 -0.00010 69 3PZ 0.00006 0.00148 -0.00039 -0.00051 -0.00040 70 4XX 0.00003 -0.00681 0.00360 0.00138 -0.00409 71 4YY 0.00001 -0.00682 0.00352 0.00147 -0.00409 72 4ZZ 0.00025 -0.00698 0.00358 0.00150 -0.00407 73 4XY 0.00000 -0.00001 -0.00003 0.00001 0.00000 74 4XZ 0.00007 -0.00002 0.00010 -0.00004 0.00001 75 4YZ -0.00002 0.00006 0.00006 0.00010 0.00001 76 10 H 1S -0.00002 0.00005 0.00011 -0.00011 -0.00015 77 2S -0.00004 0.00219 -0.00047 -0.00099 0.00093 78 3PX 0.00003 0.00015 -0.00006 -0.00001 0.00006 79 3PY -0.00001 0.00001 0.00008 0.00008 0.00000 80 3PZ 0.00005 -0.00007 0.00001 0.00003 0.00002 81 11 H 1S -0.00002 0.00005 0.00003 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-0.00003 0.00050 128 3PY -0.00053 -0.00034 0.00030 0.00050 0.00020 129 3PZ 0.00110 -0.00067 0.00050 -0.00002 0.00002 130 4XX -0.00008 -0.00004 -0.00001 0.00000 -0.00001 131 4YY 0.00005 -0.00004 -0.00001 0.00002 -0.00005 132 4ZZ -0.00005 0.00002 -0.00003 0.00000 0.00000 133 4XY -0.00001 -0.00004 0.00002 0.00001 0.00004 134 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 135 4YZ -0.00004 0.00000 0.00005 0.00000 0.00001 106 107 108 109 110 106 14 H 1S 0.21393 107 2S 0.09196 0.10133 108 3PX 0.00000 0.00000 0.00013 109 3PY 0.00000 0.00000 0.00000 0.00042 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00018 111 15 H 1S -0.00040 -0.00527 0.00007 0.00002 0.00000 112 2S -0.00527 -0.01262 0.00022 -0.00003 -0.00002 113 3PX 0.00002 -0.00005 0.00000 0.00000 0.00000 114 3PY 0.00006 0.00018 0.00000 0.00000 0.00000 115 3PZ 0.00001 0.00004 0.00000 0.00000 0.00000 116 16 H 1S -0.00040 -0.00527 0.00000 0.00000 0.00009 117 2S -0.00527 -0.01262 0.00000 -0.00007 0.00024 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00004 0.00015 0.00000 0.00000 0.00000 120 3PZ 0.00005 0.00002 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00002 -0.00022 0.00000 0.00000 0.00000 124 2PY -0.00027 -0.00457 0.00000 0.00001 0.00000 125 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00002 -0.00001 0.00000 127 3PX -0.00051 -0.00092 -0.00001 0.00002 0.00000 128 3PY -0.00358 -0.01162 0.00005 0.00012 0.00001 129 3PZ -0.00009 -0.00006 0.00000 0.00000 -0.00002 130 4XX -0.00001 -0.00021 0.00000 0.00000 0.00000 131 4YY 0.00014 0.00079 0.00000 0.00001 0.00000 132 4ZZ -0.00001 -0.00017 0.00000 0.00000 0.00000 133 4XY 0.00001 -0.00002 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 111 112 113 114 115 111 15 H 1S 0.21393 112 2S 0.09195 0.10133 113 3PX 0.00000 0.00000 0.00049 114 3PY 0.00000 0.00000 0.00000 0.00011 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 116 16 H 1S -0.00040 -0.00527 0.00002 0.00000 0.00006 117 2S -0.00527 -0.01262 -0.00004 0.00000 0.00021 118 3PX 0.00007 0.00023 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00001 -0.00007 0.00000 0.00000 0.00000 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00024 -0.00401 0.00001 0.00000 0.00000 124 2PY -0.00004 -0.00052 0.00000 0.00000 0.00000 125 2PZ -0.00002 -0.00023 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 -0.00003 0.00003 0.00001 127 3PX -0.00271 -0.00973 0.00004 0.00006 0.00002 128 3PY -0.00106 -0.00205 0.00002 0.00000 0.00001 129 3PZ -0.00041 -0.00083 0.00001 0.00002 -0.00001 130 4XX 0.00011 0.00083 0.00000 0.00000 0.00000 131 4YY -0.00002 -0.00030 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00016 0.00000 0.00000 0.00000 133 4XY 0.00003 0.00001 0.00000 0.00000 0.00000 134 4XZ 0.00001 0.00001 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21393 117 2S 0.09195 0.10133 118 3PX 0.00000 0.00000 0.00013 119 3PY 0.00000 0.00000 0.00000 0.00011 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00001 -0.00016 0.00000 0.00000 0.00000 124 2PY -0.00008 -0.00118 0.00000 0.00000 0.00000 125 2PZ -0.00020 -0.00342 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 0.00002 0.00003 -0.00003 127 3PX -0.00046 -0.00077 -0.00002 0.00002 0.00000 128 3PY -0.00158 -0.00371 0.00003 0.00003 0.00002 129 3PZ -0.00214 -0.00812 0.00002 0.00005 0.00002 130 4XX -0.00001 -0.00021 0.00000 0.00000 0.00000 131 4YY -0.00001 -0.00022 0.00000 0.00000 0.00000 132 4ZZ 0.00008 0.00070 0.00000 0.00000 0.00000 133 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 4XZ 0.00001 -0.00001 0.00000 0.00000 0.00000 135 4YZ 0.00007 0.00013 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.02646 0.40083 123 2PX 0.00000 0.00000 0.53110 124 2PY 0.00000 0.00000 0.00000 0.53111 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53109 126 3S -0.03896 0.38782 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15964 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.15965 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.15965 130 4XX -0.00068 -0.00459 0.00000 0.00000 0.00000 131 4YY -0.00068 -0.00459 0.00000 0.00000 0.00000 132 4ZZ -0.00068 -0.00459 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3S 0.64210 127 3PX 0.00000 0.18059 128 3PY 0.00000 0.00000 0.18059 129 3PZ 0.00000 0.00000 0.00000 0.18060 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00159 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00012 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00015 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00149 132 4ZZ -0.00011 0.00156 133 4XY 0.00000 0.00000 0.00114 134 4XZ 0.00000 0.00000 0.00000 0.00104 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00117 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69482 3 2PX 0.56903 4 2PY 0.75723 5 2PZ 0.76453 6 3S 0.60781 7 3PX 0.12091 8 3PY 0.34051 9 3PZ 0.34903 10 4XX -0.00189 11 4YY -0.00875 12 4ZZ -0.00781 13 4XY 0.00736 14 4XZ 0.00498 15 4YZ 0.00571 16 2 H 1S 0.52576 17 2S 0.28076 18 3PX 0.00199 19 3PY 0.00229 20 3PZ 0.00759 21 3 H 1S 0.52576 22 2S 0.28076 23 3PX 0.00356 24 3PY 0.00503 25 3PZ 0.00327 26 4 H 1S 0.52576 27 2S 0.28076 28 3PX 0.00182 29 3PY 0.00666 30 3PZ 0.00338 31 5 C 1S 1.99207 32 2S 0.69483 33 2PX 0.75794 34 2PY 0.60914 35 2PZ 0.72371 36 3S 0.60780 37 3PX 0.34134 38 3PY 0.16772 39 3PZ 0.30138 40 4XX -0.00741 41 4YY -0.00511 42 4ZZ -0.00740 43 4XY 0.00684 44 4XZ 0.00351 45 4YZ 0.00917 46 6 H 1S 0.52577 47 2S 0.28076 48 3PX 0.00253 49 3PY 0.00153 50 3PZ 0.00780 51 7 H 1S 0.52576 52 2S 0.28076 53 3PX 0.00776 54 3PY 0.00201 55 3PZ 0.00209 56 8 H 1S 0.52576 57 2S 0.28076 58 3PX 0.00372 59 3PY 0.00524 60 3PZ 0.00291 61 9 C 1S 1.99207 62 2S 0.69481 63 2PX 0.75374 64 2PY 0.76518 65 2PZ 0.57187 66 3S 0.60786 67 3PX 0.33647 68 3PY 0.34985 69 3PZ 0.12423 70 4XX -0.00739 71 4YY -0.00880 72 4ZZ -0.00239 73 4XY 0.00502 74 4XZ 0.00556 75 4YZ 0.00760 76 10 H 1S 0.52576 77 2S 0.28074 78 3PX 0.00779 79 3PY 0.00254 80 3PZ 0.00153 81 11 H 1S 0.52575 82 2S 0.28074 83 3PX 0.00240 84 3PY 0.00643 85 3PZ 0.00303 86 12 H 1S 0.52576 87 2S 0.28075 88 3PX 0.00367 89 3PY 0.00529 90 3PZ 0.00290 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.70699 94 2PY 0.65616 95 2PZ 0.72763 96 3S 0.60784 97 3PX 0.28190 98 3PY 0.22260 99 3PZ 0.30602 100 4XX -0.00676 101 4YY -0.00683 102 4ZZ -0.00745 103 4XY 0.00811 104 4XZ 0.00443 105 4YZ 0.00809 106 14 H 1S 0.52576 107 2S 0.28075 108 3PX 0.00212 109 3PY 0.00671 110 3PZ 0.00303 111 15 H 1S 0.52576 112 2S 0.28075 113 3PX 0.00789 114 3PY 0.00185 115 3PZ 0.00211 116 16 H 1S 0.52576 117 2S 0.28075 118 3PX 0.00220 119 3PY 0.00186 120 3PZ 0.00780 121 17 N 1S 1.99176 122 2S 0.77962 123 2PX 0.82466 124 2PY 0.82467 125 2PZ 0.82465 126 3S 0.88678 127 3PX 0.41429 128 3PY 0.41430 129 3PZ 0.41431 130 4XX -0.00234 131 4YY -0.00301 132 4ZZ -0.00252 133 4XY 0.01018 134 4XZ 0.00919 135 4YZ 0.01054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928645 0.390114 0.390117 0.390119 -0.045917 -0.002986 2 H 0.390114 0.499904 -0.023033 -0.023037 -0.002988 0.003154 3 H 0.390117 -0.023033 0.499910 -0.023038 -0.002988 -0.000389 4 H 0.390119 -0.023037 -0.023038 0.499909 0.003860 0.000010 5 C -0.045917 -0.002988 -0.002988 0.003860 4.928624 0.390116 6 H -0.002986 0.003154 -0.000389 0.000010 0.390116 0.499923 7 H 0.003860 0.000010 0.000010 -0.000192 0.390115 -0.023038 8 H -0.002990 -0.000388 0.003157 0.000010 0.390121 -0.023038 9 C -0.045911 0.003861 -0.002988 -0.002988 -0.045913 0.003861 10 H 0.003861 -0.000192 0.000010 0.000010 -0.002987 0.000010 11 H -0.002992 0.000010 -0.000388 0.003157 0.003861 -0.000192 12 H -0.002985 0.000010 0.003154 -0.000389 -0.002990 0.000010 13 C -0.045906 -0.002988 0.003861 -0.002989 -0.045898 -0.002988 14 H -0.002987 -0.000389 0.000010 0.003155 0.003861 0.000010 15 H 0.003860 0.000011 -0.000192 0.000010 -0.002988 -0.000388 16 H -0.002988 0.003155 0.000010 -0.000388 -0.002988 0.003155 17 N 0.240639 -0.028833 -0.028838 -0.028836 0.240632 -0.028838 7 8 9 10 11 12 1 C 0.003860 -0.002990 -0.045911 0.003861 -0.002992 -0.002985 2 H 0.000010 -0.000388 0.003861 -0.000192 0.000010 0.000010 3 H 0.000010 0.003157 -0.002988 0.000010 -0.000388 0.003154 4 H -0.000192 0.000010 -0.002988 0.000010 0.003157 -0.000389 5 C 0.390115 0.390121 -0.045913 -0.002987 0.003861 -0.002990 6 H -0.023038 -0.023038 0.003861 0.000010 -0.000192 0.000010 7 H 0.499917 -0.023034 -0.002988 0.003154 0.000010 -0.000389 8 H -0.023034 0.499909 -0.002989 -0.000389 0.000010 0.003157 9 C -0.002988 -0.002989 4.928737 0.390116 0.390116 0.390113 10 H 0.003154 -0.000389 0.390116 0.499887 -0.023031 -0.023038 11 H 0.000010 0.000010 0.390116 -0.023031 0.499873 -0.023030 12 H -0.000389 0.003157 0.390113 -0.023038 -0.023030 0.499892 13 C -0.002988 0.003860 -0.045906 -0.002991 -0.002987 0.003861 14 H 0.000010 -0.000192 -0.002987 -0.000389 0.003154 0.000010 15 H 0.003154 0.000010 -0.002989 0.003157 -0.000389 0.000011 16 H -0.000389 0.000011 0.003860 0.000011 0.000010 -0.000192 17 N -0.028833 -0.028836 0.240670 -0.028841 -0.028833 -0.028835 13 14 15 16 17 1 C -0.045906 -0.002987 0.003860 -0.002988 0.240639 2 H -0.002988 -0.000389 0.000011 0.003155 -0.028833 3 H 0.003861 0.000010 -0.000192 0.000010 -0.028838 4 H -0.002989 0.003155 0.000010 -0.000388 -0.028836 5 C -0.045898 0.003861 -0.002988 -0.002988 0.240632 6 H -0.002988 0.000010 -0.000388 0.003155 -0.028838 7 H -0.002988 0.000010 0.003154 -0.000389 -0.028833 8 H 0.003860 -0.000192 0.000010 0.000011 -0.028836 9 C -0.045906 -0.002987 -0.002989 0.003860 0.240670 10 H -0.002991 -0.000389 0.003157 0.000011 -0.028841 11 H -0.002987 0.003154 -0.000389 0.000010 -0.028833 12 H 0.003861 0.000010 0.000011 -0.000192 -0.028835 13 C 4.928698 0.390114 0.390118 0.390113 0.240637 14 H 0.390114 0.499898 -0.023035 -0.023034 -0.028838 15 H 0.390118 -0.023035 0.499894 -0.023035 -0.028839 16 H 0.390113 -0.023034 -0.023035 0.499896 -0.028836 17 N 0.240637 -0.028838 -0.028839 -0.028836 6.780553 Mulliken charges: 1 1 C -0.195554 2 H 0.181620 3 H 0.181615 4 H 0.181614 5 C -0.195529 6 H 0.181607 7 H 0.181610 8 H 0.181611 9 C -0.195675 10 H 0.181642 11 H 0.181641 12 H 0.181629 13 C -0.195622 14 H 0.181627 15 H 0.181632 16 H 0.181629 17 N -0.397096 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349293 5 C 0.349298 9 C 0.349237 13 C 0.349267 17 N -0.397096 APT charges: 1 1 C 0.190911 2 H 0.049948 3 H 0.049957 4 H 0.049971 5 C 0.190914 6 H 0.049947 7 H 0.049932 8 H 0.049987 9 C 0.190958 10 H 0.049949 11 H 0.049979 12 H 0.049939 13 C 0.190884 14 H 0.049933 15 H 0.049938 16 H 0.049990 17 N -0.363137 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340788 5 C 0.340779 9 C 0.340825 13 C 0.340745 17 N -0.363137 Electronic spatial extent (au): = 447.1669 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8374 YY= -25.8373 ZZ= -25.8375 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0001 ZZ= -0.0001 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9620 YYY= -0.3387 ZZZ= 0.9391 XYY= 0.5010 XXY= 0.4684 XXZ= -0.2098 XZZ= 0.4611 YZZ= -0.1291 YYZ= -0.7290 XYZ= -0.1124 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -169.3867 YYYY= -172.2645 ZZZZ= -170.1490 XXXY= -1.8926 XXXZ= 0.5252 YYYX= 1.4471 YYYZ= 2.8073 ZZZX= 3.4562 ZZZY= -0.7778 XXYY= -58.7994 XXZZ= -60.9095 YYZZ= -58.0286 XXYZ= -2.0303 YYXZ= -3.9809 ZZXY= 0.4452 N-N= 2.130771450193D+02 E-N=-9.116147933832D+02 KE= 2.120109453149D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648782 21.960538 2 O -10.414353 15.884881 3 O -10.414352 15.884862 4 O -10.414350 15.884864 5 O -10.414333 15.880993 6 O -1.196362 1.779365 7 O -0.925521 1.425035 8 O -0.925517 1.425038 9 O -0.925516 1.425034 10 O -0.807441 1.477564 11 O -0.698918 1.209712 12 O -0.698917 1.209706 13 O -0.698917 1.209725 14 O -0.622456 1.005183 15 O -0.622454 1.005182 16 O -0.580349 1.123461 17 O -0.580348 1.123462 18 O -0.580346 1.123461 19 O -0.579325 1.322469 20 O -0.579321 1.322467 21 O -0.579320 1.322469 22 V -0.133038 1.098007 23 V -0.068664 1.893986 24 V -0.066641 1.237525 25 V -0.066640 1.237562 26 V -0.066634 1.237603 27 V -0.026330 1.422818 28 V -0.026328 1.422769 29 V -0.026324 1.422777 30 V -0.011611 0.925574 31 V -0.011605 0.925574 32 V -0.004284 1.250474 33 V -0.004282 1.250548 34 V -0.004281 1.250554 35 V 0.038857 1.082407 36 V 0.038858 1.082416 37 V 0.038860 1.082413 38 V 0.291638 1.860502 39 V 0.291643 1.860497 40 V 0.291644 1.860516 41 V 0.296800 1.612228 42 V 0.296805 1.612219 43 V 0.371254 2.561449 44 V 0.448415 1.799523 45 V 0.448422 1.799512 46 V 0.448427 1.799529 47 V 0.548228 2.690082 48 V 0.548236 2.690036 49 V 0.548239 2.690031 50 V 0.624783 2.184297 51 V 0.624792 2.184392 52 V 0.624800 2.184526 53 V 0.678504 2.039304 54 V 0.678505 2.039193 55 V 0.678515 2.039044 56 V 0.679609 2.465155 57 V 0.730013 2.008293 58 V 0.731176 2.542687 59 V 0.731187 2.542674 60 V 0.731191 2.542690 61 V 0.738269 2.409714 62 V 0.738272 2.409719 63 V 0.779144 2.514958 64 V 0.779146 2.514944 65 V 0.779148 2.514949 66 V 1.035907 2.366736 67 V 1.035914 2.366748 68 V 1.274872 2.475789 69 V 1.274885 2.475806 70 V 1.274896 2.475828 71 V 1.302822 2.559890 72 V 1.302826 2.559892 73 V 1.302826 2.559894 74 V 1.588123 3.270696 75 V 1.618697 3.118676 76 V 1.618701 3.118612 77 V 1.618711 3.118702 78 V 1.639037 2.948450 79 V 1.639051 2.948465 80 V 1.692692 3.372168 81 V 1.692707 3.372138 82 V 1.692715 3.372108 83 V 1.822232 2.892495 84 V 1.822241 2.892481 85 V 1.822243 2.892478 86 V 1.836577 2.834225 87 V 1.868470 3.234580 88 V 1.868482 3.234596 89 V 1.868493 3.234613 90 V 1.905964 3.698370 91 V 1.913132 3.202410 92 V 1.913138 3.202409 93 V 1.913144 3.202398 94 V 1.923539 3.138707 95 V 1.923546 3.138711 96 V 2.104993 3.465417 97 V 2.105003 3.465429 98 V 2.105007 3.465430 99 V 2.218194 3.347298 100 V 2.218198 3.347302 101 V 2.218201 3.347308 102 V 2.407159 3.679565 103 V 2.407178 3.679587 104 V 2.441362 3.627527 105 V 2.441367 3.627537 106 V 2.441373 3.627488 107 V 2.472237 3.568486 108 V 2.478312 3.769372 109 V 2.478326 3.769458 110 V 2.478328 3.769383 111 V 2.664016 3.788367 112 V 2.664021 3.788372 113 V 2.664026 3.788379 114 V 2.712540 4.020368 115 V 2.712551 4.020386 116 V 2.752599 4.201455 117 V 2.752606 4.201475 118 V 2.752613 4.201486 119 V 2.959765 4.909452 120 V 3.037563 4.951207 121 V 3.037565 4.951218 122 V 3.037572 4.951217 123 V 3.205189 5.056484 124 V 3.205193 5.056494 125 V 3.205196 5.056494 126 V 3.233210 5.098886 127 V 3.233213 5.098875 128 V 3.233220 5.098877 129 V 3.324382 5.146960 130 V 3.324389 5.146960 131 V 3.963050 10.540518 132 V 4.311212 10.095499 133 V 4.331705 10.115327 134 V 4.331716 10.115314 135 V 4.331719 10.115316 Total kinetic energy from orbitals= 2.120109453149D+02 Exact polarizability: 47.620 0.000 47.620 0.000 0.000 47.620 Approx polarizability: 63.544 0.000 63.544 0.000 0.000 63.544 ******************************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: New NMe4 Freq Storage needed: 55694 in NPA, 73609 in NBO ( 805304753 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29167 2 C 1 S Val( 2S) 1.11523 -0.47642 3 C 1 S Ryd( 3S) 0.00132 1.10845 4 C 1 S Ryd( 4S) 0.00001 4.13153 5 C 1 px Val( 2p) 0.80406 -0.26401 6 C 1 px Ryd( 3p) 0.00325 0.40404 7 C 1 py Val( 2p) 1.26611 -0.29983 8 C 1 py Ryd( 3p) 0.00308 0.51937 9 C 1 pz Val( 2p) 1.28402 -0.30122 10 C 1 pz Ryd( 3p) 0.00307 0.52384 11 C 1 dxy Ryd( 3d) 0.00061 2.05648 12 C 1 dxz Ryd( 3d) 0.00038 1.97151 13 C 1 dyz Ryd( 3d) 0.00063 2.14389 14 C 1 dx2y2 Ryd( 3d) 0.00115 2.10648 15 C 1 dz2 Ryd( 3d) 0.00099 2.22505 16 H 2 S Val( 1S) 0.72994 -0.09194 17 H 2 S Ryd( 2S) 0.00050 0.47457 18 H 2 px Ryd( 2p) 0.00009 2.14142 19 H 2 py Ryd( 2p) 0.00006 2.17008 20 H 2 pz Ryd( 2p) 0.00035 2.79093 21 H 3 S Val( 1S) 0.72995 -0.09194 22 H 3 S Ryd( 2S) 0.00050 0.47458 23 H 3 px Ryd( 2p) 0.00019 2.29935 24 H 3 py Ryd( 2p) 0.00020 2.51238 25 H 3 pz Ryd( 2p) 0.00011 2.29068 26 H 4 S Val( 1S) 0.72994 -0.09194 27 H 4 S Ryd( 2S) 0.00050 0.47458 28 H 4 px Ryd( 2p) 0.00008 2.12672 29 H 4 py Ryd( 2p) 0.00030 2.67218 30 H 4 pz Ryd( 2p) 0.00011 2.30354 31 C 5 S Cor( 1S) 1.99947 -10.29167 32 C 5 S Val( 2S) 1.11523 -0.47641 33 C 5 S Ryd( 3S) 0.00132 1.10847 34 C 5 S Ryd( 4S) 0.00001 4.13153 35 C 5 px Val( 2p) 1.26786 -0.29997 36 C 5 px Ryd( 3p) 0.00308 0.51982 37 C 5 py Val( 2p) 0.90253 -0.27164 38 C 5 py Ryd( 3p) 0.00321 0.42862 39 C 5 pz Val( 2p) 1.18380 -0.29345 40 C 5 pz Ryd( 3p) 0.00311 0.49884 41 C 5 dxy Ryd( 3d) 0.00060 2.06800 42 C 5 dxz Ryd( 3d) 0.00041 1.99292 43 C 5 dyz Ryd( 3d) 0.00089 2.03559 44 C 5 dx2y2 Ryd( 3d) 0.00101 2.15285 45 C 5 dz2 Ryd( 3d) 0.00085 2.25405 46 H 6 S Val( 1S) 0.72995 -0.09193 47 H 6 S Ryd( 2S) 0.00050 0.47457 48 H 6 px Ryd( 2p) 0.00007 2.20482 49 H 6 py Ryd( 2p) 0.00005 2.11110 50 H 6 pz Ryd( 2p) 0.00038 2.78652 51 H 7 S Val( 1S) 0.72994 -0.09194 52 H 7 S Ryd( 2S) 0.00050 0.47457 53 H 7 px Ryd( 2p) 0.00036 2.80090 54 H 7 py Ryd( 2p) 0.00008 2.14387 55 H 7 pz Ryd( 2p) 0.00005 2.15765 56 H 8 S Val( 1S) 0.72995 -0.09194 57 H 8 S Ryd( 2S) 0.00050 0.47459 58 H 8 px Ryd( 2p) 0.00013 2.35189 59 H 8 py Ryd( 2p) 0.00028 2.48029 60 H 8 pz Ryd( 2p) 0.00009 2.27025 61 C 9 S Cor( 1S) 1.99947 -10.29168 62 C 9 S Val( 2S) 1.11523 -0.47642 63 C 9 S Ryd( 3S) 0.00132 1.10846 64 C 9 S Ryd( 4S) 0.00001 4.13151 65 C 9 px Val( 2p) 1.25756 -0.29918 66 C 9 px Ryd( 3p) 0.00308 0.51722 67 C 9 py Val( 2p) 1.28566 -0.30136 68 C 9 py Ryd( 3p) 0.00307 0.52425 69 C 9 pz Val( 2p) 0.81101 -0.26456 70 C 9 pz Ryd( 3p) 0.00324 0.40577 71 C 9 dxy Ryd( 3d) 0.00057 2.10561 72 C 9 dxz Ryd( 3d) 0.00047 1.94512 73 C 9 dyz Ryd( 3d) 0.00060 2.11477 74 C 9 dx2y2 Ryd( 3d) 0.00079 2.24192 75 C 9 dz2 Ryd( 3d) 0.00133 2.09600 76 H 10 S Val( 1S) 0.72994 -0.09194 77 H 10 S Ryd( 2S) 0.00050 0.47459 78 H 10 px Ryd( 2p) 0.00037 2.80072 79 H 10 py Ryd( 2p) 0.00007 2.19840 80 H 10 pz Ryd( 2p) 0.00006 2.10330 81 H 11 S Val( 1S) 0.72993 -0.09194 82 H 11 S Ryd( 2S) 0.00050 0.47457 83 H 11 px Ryd( 2p) 0.00006 2.18983 84 H 11 py Ryd( 2p) 0.00028 2.66796 85 H 11 pz Ryd( 2p) 0.00016 2.24463 86 H 12 S Val( 1S) 0.72993 -0.09194 87 H 12 S Ryd( 2S) 0.00050 0.47456 88 H 12 px Ryd( 2p) 0.00013 2.34947 89 H 12 py Ryd( 2p) 0.00022 2.52155 90 H 12 pz Ryd( 2p) 0.00015 2.23141 91 C 13 S Cor( 1S) 1.99947 -10.29168 92 C 13 S Val( 2S) 1.11523 -0.47642 93 C 13 S Ryd( 3S) 0.00132 1.10843 94 C 13 S Ryd( 4S) 0.00001 4.13153 95 C 13 px Val( 2p) 1.14277 -0.29027 96 C 13 px Ryd( 3p) 0.00312 0.48858 97 C 13 py Val( 2p) 1.01797 -0.28060 98 C 13 py Ryd( 3p) 0.00317 0.45742 99 C 13 pz Val( 2p) 1.19347 -0.29421 100 C 13 pz Ryd( 3p) 0.00310 0.50124 101 C 13 dxy Ryd( 3d) 0.00083 2.00421 102 C 13 dxz Ryd( 3d) 0.00049 1.96257 103 C 13 dyz Ryd( 3d) 0.00079 2.07228 104 C 13 dx2y2 Ryd( 3d) 0.00079 2.21157 105 C 13 dz2 Ryd( 3d) 0.00086 2.25277 106 H 14 S Val( 1S) 0.72994 -0.09194 107 H 14 S Ryd( 2S) 0.00050 0.47457 108 H 14 px Ryd( 2p) 0.00006 2.17014 109 H 14 py Ryd( 2p) 0.00035 2.64813 110 H 14 pz Ryd( 2p) 0.00010 2.28415 111 H 15 S Val( 1S) 0.72994 -0.09193 112 H 15 S Ryd( 2S) 0.00050 0.47458 113 H 15 px Ryd( 2p) 0.00039 2.79177 114 H 15 py Ryd( 2p) 0.00005 2.15144 115 H 15 pz Ryd( 2p) 0.00005 2.15923 116 H 16 S Val( 1S) 0.72994 -0.09194 117 H 16 S Ryd( 2S) 0.00050 0.47457 118 H 16 px Ryd( 2p) 0.00006 2.18260 119 H 16 py Ryd( 2p) 0.00006 2.13232 120 H 16 pz Ryd( 2p) 0.00038 2.78749 121 N 17 S Cor( 1S) 1.99950 -14.47976 122 N 17 S Val( 2S) 1.25390 -0.81913 123 N 17 S Ryd( 3S) 0.00062 1.57275 124 N 17 S Ryd( 4S) 0.00000 3.84402 125 N 17 px Val( 2p) 1.34526 -0.49704 126 N 17 px Ryd( 3p) 0.00024 0.77528 127 N 17 py Val( 2p) 1.34527 -0.49704 128 N 17 py Ryd( 3p) 0.00024 0.77527 129 N 17 pz Val( 2p) 1.34526 -0.49704 130 N 17 pz Ryd( 3p) 0.00024 0.77523 131 N 17 dxy Ryd( 3d) 0.00088 1.92590 132 N 17 dxz Ryd( 3d) 0.00080 1.83149 133 N 17 dyz Ryd( 3d) 0.00090 1.96033 134 N 17 dx2y2 Ryd( 3d) 0.00098 2.05066 135 N 17 dz2 Ryd( 3d) 0.00101 2.08063 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48338 1.99947 4.46942 0.01449 6.48338 H 2 0.26906 0.00000 0.72994 0.00100 0.73094 H 3 0.26905 0.00000 0.72995 0.00100 0.73095 H 4 0.26905 0.00000 0.72994 0.00100 0.73095 C 5 -0.48338 1.99947 4.46942 0.01449 6.48338 H 6 0.26905 0.00000 0.72995 0.00100 0.73095 H 7 0.26905 0.00000 0.72994 0.00100 0.73095 H 8 0.26905 0.00000 0.72995 0.00100 0.73095 C 9 -0.48342 1.99947 4.46946 0.01449 6.48342 H 10 0.26906 0.00000 0.72994 0.00100 0.73094 H 11 0.26906 0.00000 0.72993 0.00100 0.73094 H 12 0.26906 0.00000 0.72993 0.00100 0.73094 C 13 -0.48341 1.99947 4.46945 0.01449 6.48341 H 14 0.26906 0.00000 0.72994 0.00100 0.73094 H 15 0.26906 0.00000 0.72994 0.00100 0.73094 H 16 0.26906 0.00000 0.72994 0.00100 0.73094 N 17 -0.29509 1.99950 5.28969 0.00591 7.29509 ======================================================================= * Total * 1.00000 9.99736 31.92672 0.07591 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92672 ( 99.7710% of 32) Natural Minimal Basis 41.92409 ( 99.8193% of 42) Natural Rydberg Basis 0.07591 ( 0.1807% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) 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 41.82967 0.17033 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83232 ( 99.476% of 32) ================== ============================ Total Lewis 41.82967 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12711 ( 0.303% of 42) Rydberg non-Lewis 0.04322 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17033 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.1847 0.0228 -0.0504 -0.0046 0.8354 -0.0125 0.0000 -0.0048 0.0015 0.0002 -0.0223 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0090 0.0022 -0.0211 2. (1.99118) BD ( 1) C 1 - H 3 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4359 -0.0183 -0.6359 0.0168 0.3745 -0.0089 0.0133 -0.0077 -0.0140 -0.0088 -0.0040 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0152 0.0148 -0.0089 3. (1.99118) BD ( 1) C 1 - H 4 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.1451 -0.0235 0.7473 -0.0077 0.3937 -0.0093 -0.0025 -0.0016 0.0165 -0.0153 -0.0032 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0080 -0.0195 -0.0094 4. (1.98453) BD ( 1) C 1 - N 17 ( 33.65%) 0.5801* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 -0.8660 -0.0368 0.1831 0.0078 -0.0759 -0.0032 0.0141 -0.0059 0.0012 -0.0319 0.0199 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.8440 -0.0001 -0.1785 0.0000 0.0740 0.0000 0.0062 -0.0026 0.0005 -0.0140 0.0087 5. (1.99119) BD ( 1) C 5 - H 6 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.2161 -0.0091 -0.0788 0.0246 0.8256 -0.0025 0.0018 -0.0104 0.0070 -0.0012 -0.0190 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0045 -0.0020 -0.0225 6. (1.99118) BD ( 1) C 5 - H 7 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.8385 -0.0096 -0.1552 -0.0205 0.0860 -0.0136 -0.0037 0.0058 -0.0010 0.0191 -0.0105 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0217 0.0078 -0.0001 7. (1.99118) BD ( 1) C 5 - H 8 ( 63.47%) 0.7967* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4672 0.0136 -0.6069 -0.0125 0.3847 -0.0189 0.0147 -0.0113 -0.0131 -0.0012 -0.0026 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0107 0.0190 -0.0075 8. (1.98453) BD ( 1) C 5 - N 17 ( 33.65%) 0.5801* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 0.1756 0.0075 -0.7728 -0.0328 -0.4014 -0.0170 0.0121 0.0063 -0.0276 0.0252 0.0079 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.1711 0.0000 0.7532 -0.0001 0.3913 -0.0001 0.0053 0.0028 -0.0121 0.0111 0.0035 9. (1.99118) BD ( 1) C 9 - H 10 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.8373 -0.0083 -0.1766 0.0014 0.0481 0.0250 -0.0079 -0.0016 0.0004 0.0179 -0.0118 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0219 0.0047 -0.0056 10. (1.99118) BD ( 1) C 9 - H 11 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.1776 0.0097 0.7547 -0.0151 0.3653 0.0194 -0.0084 -0.0034 0.0123 -0.0151 -0.0078 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0033 -0.0184 -0.0135 11. (1.99118) BD ( 1) C 9 - H 12 ( 63.47%) 0.7967* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4684 0.0148 -0.6285 0.0094 0.3467 0.0197 0.0171 -0.0076 -0.0093 -0.0042 -0.0083 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0105 0.0159 -0.0130 12. (1.98453) BD ( 1) C 9 - N 17 ( 33.65%) 0.5801* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.2163 -0.0092 0.0571 0.0024 -0.8597 -0.0365 -0.0011 0.0166 -0.0044 0.0019 0.0367 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.2108 0.0000 -0.0556 0.0000 0.8379 -0.0001 -0.0005 0.0073 -0.0019 0.0009 0.0161 13. (1.99118) BD ( 1) C 13 - H 14 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.1856 0.0175 0.7336 0.0065 0.4025 -0.0186 -0.0091 -0.0054 0.0169 -0.0112 -0.0019 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0022 -0.0215 -0.0080 14. (1.99118) BD ( 1) C 13 - H 15 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.8295 -0.0004 -0.1977 0.0230 0.0858 -0.0130 -0.0117 0.0056 -0.0014 0.0156 -0.0105 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0230 0.0016 -0.0002 15. (1.99119) BD ( 1) C 13 - H 16 ( 63.47%) 0.7967* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.2248 -0.0182 -0.0360 -0.0188 0.8263 -0.0031 0.0000 -0.0121 -0.0013 -0.0021 -0.0192 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0031 0.0042 -0.0224 16. (1.98453) BD ( 1) C 13 - N 17 ( 33.65%) 0.5801* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.4741 -0.0201 -0.6467 -0.0275 0.3823 0.0162 0.0273 -0.0162 -0.0220 -0.0086 -0.0090 ( 66.35%) 0.8146* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4621 -0.0001 0.6303 -0.0001 -0.3726 0.0001 0.0120 -0.0071 -0.0097 -0.0038 -0.0040 17. (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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99950) CR ( 1) N 17 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 22. (0.00304) RY*( 1) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0045 0.1960 0.0214 0.9286 0.0001 0.0037 0.2825 -0.0114 -0.0607 0.1232 -0.0026 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 -0.0019 -0.0801 0.0003 0.0131 0.0218 0.9456 -0.0084 0.2829 -0.0632 0.0166 0.1200 24. (0.00145) RY*( 3) C 1 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 0.0427 -0.5921 -0.0090 0.1252 0.0037 -0.0519 -0.0458 0.0190 -0.0040 0.1034 -0.0643 25. (0.00027) RY*( 4) C 1 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 -0.0329 0.7573 0.0070 -0.1601 -0.0029 0.0664 -0.0566 0.0235 -0.0050 0.1280 -0.0796 26. (0.00001) RY*( 5) C 1 s( 0.61%)p13.43( 8.22%)d99.99( 91.16%) 27. (0.00001) RY*( 6) C 1 s( 0.10%)p78.30( 8.18%)d99.99( 91.72%) 28. (0.00001) RY*( 7) C 1 s( 0.01%)p 1.00( 0.76%)d99.99( 99.23%) 29. (0.00002) RY*( 8) C 1 s( 3.61%)p 0.44( 1.58%)d26.26( 94.81%) 30. (0.00001) RY*( 9) C 1 s( 1.30%)p 1.10( 1.44%)d74.59( 97.26%) 31. (0.00000) RY*(10) C 1 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 32. (0.00050) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0181 0.0044 -0.0423 33. (0.00005) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00006) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*( 4) H 2 s( 0.26%)p99.99( 99.74%) 36. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0305 -0.0297 0.0178 37. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00006) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*( 4) H 3 s( 0.26%)p99.99( 99.74%) 40. (0.00050) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0161 0.0390 0.0188 41. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 42. (0.00006) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 43. (0.00000) RY*( 4) H 4 s( 0.26%)p99.99( 99.74%) 44. (0.00304) RY*( 1) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0002 0.0000 0.0214 0.9304 0.0039 0.1665 0.0020 0.0860 0.2546 0.0818 0.0107 -0.1512 0.0656 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0004 0.0101 0.4374 -0.0194 -0.8423 0.0142 -0.0083 -0.1592 -0.1009 -0.2510 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -0.0087 0.1198 0.0381 -0.5285 0.0198 -0.2744 -0.0393 -0.0204 0.0895 -0.0817 -0.0255 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1909 0.0067 -0.1535 -0.0294 0.6758 -0.0153 0.3511 -0.0485 -0.0252 0.1108 -0.1012 -0.0315 48. (0.00001) RY*( 5) C 5 s( 0.47%)p14.45( 6.78%)d99.99( 92.75%) 49. (0.00001) RY*( 6) C 5 s( 0.12%)p 5.59( 0.68%)d99.99( 99.20%) 50. (0.00002) RY*( 7) C 5 s( 2.63%)p 1.07( 2.82%)d35.91( 94.55%) 51. (0.00001) RY*( 8) C 5 s( 2.20%)p 1.52( 3.34%)d42.98( 94.46%) 52. (0.00001) RY*( 9) C 5 s( 0.22%)p30.49( 6.57%)d99.99( 93.21%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00050) RY*( 1) H 6 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0090 -0.0040 -0.0451 55. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0434 -0.0157 0.0001 59. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0214 -0.0380 0.0150 63. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 0.0212 0.9203 -0.0001 -0.0036 -0.0053 -0.2317 0.0675 -0.2451 -0.0109 -0.1412 0.1187 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0002 0.0000 0.0004 0.0184 0.0218 0.9471 0.0013 0.0584 -0.0030 -0.0177 -0.3111 0.0276 -0.0306 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -0.0107 0.1478 0.0028 -0.0392 -0.0423 0.5878 -0.0036 0.0537 -0.0141 0.0063 0.1190 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0082 -0.1892 -0.0022 0.0499 0.0327 -0.7519 -0.0044 0.0664 -0.0175 0.0078 0.1473 70. (0.00001) RY*( 5) C 9 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 71. (0.00001) RY*( 6) C 9 s( 0.87%)p 7.30( 6.35%)d99.99( 92.78%) 72. (0.00001) RY*( 7) C 9 s( 0.06%)p99.99( 9.74%)d99.99( 90.20%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 2.03%)d48.26( 97.97%) 74. (0.00002) RY*( 9) C 9 s( 4.70%)p 0.34( 1.61%)d19.94( 93.69%) 75. (0.00000) RY*(10) C 9 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0438 -0.0094 0.0112 77. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 79. (0.00000) RY*( 4) H 10 s( 0.26%)p99.99( 99.74%) 80. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0066 0.0369 0.0270 81. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0210 -0.0318 0.0261 85. (0.00006) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 12 s( 0.26%)p99.99( 99.74%) 88. (0.00304) RY*( 1) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0177 0.7676 -0.0129 -0.5581 0.0002 0.0077 -0.0569 0.0714 -0.0252 -0.2964 0.0446 89. (0.00304) RY*( 2) C 13 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0054 0.2346 0.0077 0.3344 0.0197 0.8567 -0.0673 -0.0545 -0.1650 0.0512 0.2479 90. (0.00145) RY*( 3) C 13 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -0.0233 0.3242 -0.0318 0.4422 0.0188 -0.2614 0.0885 -0.0523 -0.0714 -0.0279 -0.0292 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1910 0.0180 -0.4146 0.0246 -0.5656 -0.0145 0.3343 0.1095 -0.0648 -0.0883 -0.0346 -0.0362 92. (0.00002) RY*( 5) C 13 s( 2.65%)p 0.31( 0.83%)d36.47( 96.52%) 93. (0.00001) RY*( 6) C 13 s( 0.88%)p 0.99( 0.88%)d99.99( 98.24%) 94. (0.00001) RY*( 7) C 13 s( 1.57%)p 1.99( 3.11%)d60.90( 95.33%) 95. (0.00001) RY*( 8) C 13 s( 0.24%)p38.14( 9.10%)d99.99( 90.66%) 96. (0.00001) RY*( 9) C 13 s( 0.30%)p20.69( 6.28%)d99.99( 93.42%) 97. (0.00000) RY*(10) C 13 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 98. (0.00050) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0044 0.0431 0.0161 99. (0.00005) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 100. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 101. (0.00000) RY*( 4) H 14 s( 0.26%)p99.99( 99.74%) 102. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0461 -0.0032 0.0004 103. (0.00005) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 104. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 105. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 106. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0063 0.0085 -0.0449 107. (0.00005) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 109. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 110. (0.00070) RY*( 1) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0003 -0.4393 -0.8101 -0.1440 0.1518 0.3270 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0003 0.5565 -0.2580 0.6331 0.4340 0.1858 112. (0.00062) RY*( 3) N 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0014 1.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 -0.0003 -0.0005 0.0010 0.0002 0.0003 0.0011 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.77%)d16.33( 94.23%) 0.0000 0.0000 0.0008 0.0000 -0.0087 -0.1036 -0.0177 -0.2124 0.0032 0.0380 0.6556 -0.2601 -0.6646 -0.0020 -0.0554 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.76%)d16.36( 94.24%) 0.0000 0.0000 0.0006 0.0000 -0.0160 -0.1916 0.0092 0.1099 0.0077 0.0917 0.1837 -0.2891 0.2922 -0.8581 0.0576 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.78%)d16.31( 94.22%) 0.0000 0.0000 0.0013 0.0000 0.0083 0.0991 -0.0008 -0.0093 0.0182 0.2179 -0.0710 -0.3316 0.1341 0.0821 -0.8958 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.27%)d 0.06( 5.73%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0061 0.0000 -0.0079 -0.0048 0.9709 -0.0284 0.1126 -0.0299 0.0631 0.1974 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.28%)d 0.06( 5.72%) 0.0000 0.0000 0.0001 0.0000 0.0048 -0.9709 0.0000 0.0055 0.0000 -0.0060 -0.1125 0.0501 0.0263 0.1781 -0.0982 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.27%)d 0.06( 5.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0054 -0.0048 0.9709 0.0000 0.0079 0.1225 -0.0267 -0.1775 0.0970 -0.0251 119. (0.00000) RY*(10) N 17 s(100.00%) 120. (0.00458) BD*( 1) C 1 - H 2 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.1847 -0.0228 0.0504 0.0046 -0.8354 0.0125 0.0000 0.0048 -0.0015 -0.0002 0.0223 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0090 -0.0022 0.0211 121. (0.00458) BD*( 1) C 1 - H 3 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4359 0.0183 0.6359 -0.0168 -0.3745 0.0089 -0.0133 0.0077 0.0140 0.0088 0.0040 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0152 -0.0148 0.0089 122. (0.00458) BD*( 1) C 1 - H 4 ( 36.53%) 0.6044* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.1451 0.0235 -0.7473 0.0077 -0.3937 0.0093 0.0025 0.0016 -0.0165 0.0153 0.0032 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0080 0.0195 0.0094 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8146* C 1 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 -0.8660 -0.0368 0.1831 0.0078 -0.0759 -0.0032 0.0141 -0.0059 0.0012 -0.0319 0.0199 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.8440 -0.0001 -0.1785 0.0000 0.0740 0.0000 0.0062 -0.0026 0.0005 -0.0140 0.0087 124. (0.00458) BD*( 1) C 5 - H 6 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.2161 0.0091 0.0788 -0.0246 -0.8256 0.0025 -0.0018 0.0104 -0.0070 0.0012 0.0190 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0045 0.0020 0.0225 125. (0.00458) BD*( 1) C 5 - H 7 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.8385 0.0096 0.1552 0.0205 -0.0860 0.0136 0.0037 -0.0058 0.0010 -0.0191 0.0105 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0217 -0.0078 0.0001 126. (0.00458) BD*( 1) C 5 - H 8 ( 36.53%) 0.6044* C 5 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4672 -0.0136 0.6069 0.0125 -0.3847 0.0189 -0.0147 0.0113 0.0131 0.0012 0.0026 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0107 -0.0190 0.0075 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4551 0.0237 -0.0026 0.1756 0.0075 -0.7728 -0.0328 -0.4014 -0.0170 0.0121 0.0063 -0.0276 0.0252 0.0079 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.1711 0.0000 0.7532 -0.0001 0.3913 -0.0001 0.0053 0.0028 -0.0121 0.0111 0.0035 128. (0.00458) BD*( 1) C 9 - H 10 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.8373 0.0083 0.1766 -0.0014 -0.0481 -0.0250 0.0079 0.0016 -0.0004 -0.0179 0.0118 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0219 -0.0047 0.0056 129. (0.00458) BD*( 1) C 9 - H 11 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.1776 -0.0097 -0.7547 0.0151 -0.3653 -0.0194 0.0084 0.0034 -0.0123 0.0151 0.0078 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0033 0.0184 0.0135 130. (0.00458) BD*( 1) C 9 - H 12 ( 36.53%) 0.6044* C 9 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4684 -0.0148 0.6285 -0.0094 -0.3467 -0.0197 -0.0171 0.0076 0.0093 0.0042 0.0083 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0105 -0.0159 0.0130 131. (0.01803) BD*( 1) C 9 - N 17 ( 66.35%) 0.8146* C 9 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.2163 -0.0092 0.0571 0.0024 -0.8597 -0.0365 -0.0011 0.0166 -0.0044 0.0019 0.0367 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.2108 0.0000 -0.0556 0.0000 0.8379 -0.0001 -0.0005 0.0073 -0.0019 0.0009 0.0161 132. (0.00458) BD*( 1) C 13 - H 14 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.1856 -0.0175 -0.7336 -0.0065 -0.4025 0.0186 0.0091 0.0054 -0.0169 0.0112 0.0019 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0022 0.0215 0.0080 133. (0.00458) BD*( 1) C 13 - H 15 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.8295 0.0004 0.1977 -0.0230 -0.0858 0.0130 0.0117 -0.0056 0.0014 -0.0156 0.0105 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0230 -0.0016 0.0002 134. (0.00458) BD*( 1) C 13 - H 16 ( 36.53%) 0.6044* C 13 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.2248 0.0182 0.0360 0.0188 -0.8263 0.0031 0.0000 0.0121 0.0013 0.0021 0.0192 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0031 -0.0042 0.0224 135. (0.01803) BD*( 1) C 13 - N 17 ( 66.35%) 0.8146* C 13 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.4741 -0.0201 -0.6467 -0.0275 0.3823 0.0162 0.0273 -0.0162 -0.0220 -0.0086 -0.0090 ( 33.65%) -0.5801* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4621 -0.0001 0.6303 -0.0001 -0.3726 0.0001 0.0120 -0.0071 -0.0097 -0.0038 -0.0040 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 ======================================================================================== None exceeding thresholds 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 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 44. RY*( 1) C 5 1.24 1.60 0.040 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 1.23 1.60 0.040 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 1.19 1.60 0.039 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /128. BD*( 1) C 9 - H 10 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /133. BD*( 1) C 13 - H 15 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 5. BD ( 1) C 5 - H 6 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 6. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 7. BD ( 1) C 5 - H 8 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 22. RY*( 1) C 1 0.95 1.60 0.035 8. BD ( 1) C 5 - N 17 / 67. RY*( 2) C 9 1.15 1.60 0.038 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 0.64 1.60 0.029 8. BD ( 1) C 5 - N 17 / 89. RY*( 2) C 13 0.64 1.60 0.029 8. BD ( 1) C 5 - N 17 /122. BD*( 1) C 1 - H 4 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /129. BD*( 1) C 9 - H 11 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /132. BD*( 1) C 13 - H 14 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 9. BD ( 1) C 9 - H 10 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 11. BD ( 1) C 9 - H 12 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 12. BD ( 1) C 9 - N 17 / 23. RY*( 2) C 1 1.28 1.60 0.040 12. BD ( 1) C 9 - N 17 / 45. RY*( 2) C 5 1.14 1.60 0.038 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 1.20 1.60 0.039 12. BD ( 1) C 9 - N 17 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /124. BD*( 1) C 5 - H 6 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 12. BD ( 1) C 9 - N 17 /134. BD*( 1) C 13 - H 16 1.08 1.18 0.032 12. BD ( 1) C 9 - N 17 /135. BD*( 1) C 13 - N 17 0.66 0.97 0.023 13. BD ( 1) C 13 - H 14 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 14. BD ( 1) C 13 - H 15 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 15. BD ( 1) C 13 - H 16 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.97 1.60 0.035 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.54 1.60 0.026 16. BD ( 1) C 13 - N 17 / 45. RY*( 2) C 5 0.74 1.60 0.031 16. BD ( 1) C 13 - N 17 / 66. RY*( 1) C 9 0.55 1.60 0.027 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 0.73 1.60 0.031 16. BD ( 1) C 13 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /126. BD*( 1) C 5 - H 8 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 16. BD ( 1) C 13 - N 17 /130. BD*( 1) C 9 - H 12 1.08 1.18 0.032 16. BD ( 1) C 13 - N 17 /131. BD*( 1) C 9 - N 17 0.66 0.97 0.023 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.53 10.76 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.53 10.76 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.53 10.76 0.067 17. CR ( 1) C 1 /117. RY*( 8) N 17 0.84 11.08 0.086 18. CR ( 1) C 5 / 54. RY*( 1) H 6 0.53 10.76 0.067 18. CR ( 1) C 5 / 58. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 62. RY*( 1) H 8 0.53 10.76 0.067 18. CR ( 1) C 5 /118. RY*( 9) N 17 0.67 11.08 0.077 19. CR ( 1) C 9 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 9 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 9 / 84. RY*( 1) H 12 0.53 10.76 0.067 19. CR ( 1) C 9 /116. RY*( 7) N 17 0.83 11.08 0.086 20. CR ( 1) C 13 / 98. RY*( 1) H 14 0.53 10.76 0.067 20. CR ( 1) C 13 /102. RY*( 1) H 15 0.53 10.76 0.067 20. CR ( 1) C 13 /106. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) N 17 / 24. RY*( 3) C 1 0.77 15.39 0.097 21. CR ( 1) N 17 / 46. RY*( 3) C 5 0.77 15.39 0.097 21. CR ( 1) N 17 / 68. RY*( 3) C 9 0.77 15.39 0.097 21. CR ( 1) N 17 / 90. RY*( 3) C 13 0.77 15.39 0.097 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99118 -0.71140 131(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71140 135(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71140 127(v) 4. BD ( 1) C 1 - N 17 1.98453 -0.90679 44(v),66(v),88(v),125(v) 128(v),133(v),127(g),131(g) 135(g) 5. BD ( 1) C 5 - H 6 1.99119 -0.71140 131(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71140 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71140 135(v) 8. BD ( 1) C 5 - N 17 1.98453 -0.90678 67(v),129(v),132(v),122(v) 22(v),131(g),135(g),123(g) 88(v),89(v) 9. BD ( 1) C 9 - H 10 1.99118 -0.71140 123(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71141 127(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71140 135(v) 12. BD ( 1) C 9 - N 17 1.98453 -0.90679 23(v),89(v),45(v),134(v) 120(v),124(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71140 127(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71140 123(v) 15. BD ( 1) C 13 - H 16 1.99119 -0.71140 131(v) 16. BD ( 1) C 13 - N 17 1.98453 -0.90678 130(v),126(v),121(v),22(v) 45(v),67(v),131(g),123(g) 127(g),66(v),44(v) 17. CR ( 1) C 1 1.99946 -10.29153 117(v),32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29153 118(v),54(v),58(v),62(v) 19. CR ( 1) C 9 1.99946 -10.29153 116(v),76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29153 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47990 24(v),46(v),68(v),90(v) 22. RY*( 1) C 1 0.00304 0.69094 23. RY*( 2) C 1 0.00304 0.69095 24. RY*( 3) C 1 0.00145 0.91449 25. RY*( 4) C 1 0.00027 0.83218 26. RY*( 5) C 1 0.00001 1.92992 27. RY*( 6) C 1 0.00001 1.86179 28. RY*( 7) C 1 0.00001 2.11274 29. RY*( 8) C 1 0.00002 2.07305 30. RY*( 9) C 1 0.00001 2.16780 31. RY*( 10) C 1 0.00000 3.88481 32. RY*( 1) H 2 0.00050 0.46985 33. RY*( 2) H 2 0.00005 2.16010 34. RY*( 3) H 2 0.00006 2.16996 35. RY*( 4) H 2 0.00000 2.77205 36. RY*( 1) H 3 0.00050 0.46986 37. RY*( 2) H 3 0.00005 2.16133 38. RY*( 3) H 3 0.00006 2.16872 39. RY*( 4) H 3 0.00000 2.77204 40. RY*( 1) H 4 0.00050 0.46986 41. RY*( 2) H 4 0.00005 2.16148 42. RY*( 3) H 4 0.00006 2.16856 43. RY*( 4) H 4 0.00000 2.77207 44. RY*( 1) C 5 0.00304 0.69098 45. RY*( 2) C 5 0.00304 0.69097 46. RY*( 3) C 5 0.00145 0.91453 47. RY*( 4) C 5 0.00027 0.83214 48. RY*( 5) C 5 0.00001 1.96021 49. RY*( 6) C 5 0.00001 1.99224 50. RY*( 7) C 5 0.00002 1.99535 51. RY*( 8) C 5 0.00001 2.07913 52. RY*( 9) C 5 0.00001 2.11834 53. RY*( 10) C 5 0.00000 3.88485 54. RY*( 1) H 6 0.00050 0.46985 55. RY*( 2) H 6 0.00006 2.16917 56. RY*( 3) H 6 0.00005 2.16089 57. RY*( 4) H 6 0.00000 2.77207 58. RY*( 1) H 7 0.00050 0.46986 59. RY*( 2) H 7 0.00005 2.16255 60. RY*( 3) H 7 0.00005 2.16749 61. RY*( 4) H 7 0.00000 2.77206 62. RY*( 1) H 8 0.00050 0.46987 63. RY*( 2) H 8 0.00005 2.16573 64. RY*( 3) H 8 0.00005 2.16433 65. RY*( 4) H 8 0.00000 2.77206 66. RY*( 1) C 9 0.00304 0.69099 67. RY*( 2) C 9 0.00304 0.69104 68. RY*( 3) C 9 0.00145 0.91450 69. RY*( 4) C 9 0.00027 0.83218 70. RY*( 5) C 9 0.00001 2.08534 71. RY*( 6) C 9 0.00001 1.86668 72. RY*( 7) C 9 0.00001 1.95357 73. RY*( 8) C 9 0.00001 2.17363 74. RY*( 9) C 9 0.00002 2.06597 75. RY*( 10) C 9 0.00000 3.88479 76. RY*( 1) H 10 0.00050 0.46987 77. RY*( 2) H 10 0.00006 2.17027 78. RY*( 3) H 10 0.00005 2.15982 79. RY*( 4) H 10 0.00000 2.77202 80. RY*( 1) H 11 0.00050 0.46985 81. RY*( 2) H 11 0.00006 2.16880 82. RY*( 3) H 11 0.00005 2.16126 83. RY*( 4) H 11 0.00000 2.77204 84. RY*( 1) H 12 0.00050 0.46985 85. RY*( 2) H 12 0.00006 2.16953 86. RY*( 3) H 12 0.00005 2.16053 87. RY*( 4) H 12 0.00000 2.77205 88. RY*( 1) C 13 0.00304 0.69098 89. RY*( 2) C 13 0.00304 0.69101 90. RY*( 3) C 13 0.00145 0.91448 91. RY*( 4) C 13 0.00027 0.83216 92. RY*( 5) C 13 0.00002 2.00465 93. RY*( 6) C 13 0.00001 1.96386 94. RY*( 7) C 13 0.00001 2.01846 95. RY*( 8) C 13 0.00001 2.04208 96. RY*( 9) C 13 0.00001 2.11611 97. RY*( 10) C 13 0.00000 3.88484 98. RY*( 1) H 14 0.00050 0.46985 99. RY*( 2) H 14 0.00005 2.16561 100. RY*( 3) H 14 0.00005 2.16446 101. RY*( 4) H 14 0.00000 2.77204 102. RY*( 1) H 15 0.00050 0.46986 103. RY*( 2) H 15 0.00005 2.16236 104. RY*( 3) H 15 0.00005 2.16771 105. RY*( 4) H 15 0.00000 2.77206 106. RY*( 1) H 16 0.00050 0.46986 107. RY*( 2) H 16 0.00005 2.16522 108. RY*( 3) H 16 0.00005 2.16484 109. RY*( 4) H 16 0.00000 2.77203 110. RY*( 1) N 17 0.00070 1.71271 111. RY*( 2) N 17 0.00070 1.71271 112. RY*( 3) N 17 0.00062 1.57245 113. RY*( 4) N 17 0.00058 2.12405 114. RY*( 5) N 17 0.00058 2.12413 115. RY*( 6) N 17 0.00058 2.12400 116. RY*( 7) N 17 0.00022 0.79014 117. RY*( 8) N 17 0.00022 0.79012 118. RY*( 9) N 17 0.00022 0.79013 119. RY*( 10) N 17 0.00000 3.84403 120. BD*( 1) C 1 - H 2 0.00458 0.27779 121. BD*( 1) C 1 - H 3 0.00458 0.27779 122. BD*( 1) C 1 - H 4 0.00458 0.27779 123. BD*( 1) C 1 - N 17 0.01803 0.06146 124. BD*( 1) C 5 - H 6 0.00458 0.27780 125. BD*( 1) C 5 - H 7 0.00458 0.27779 126. BD*( 1) C 5 - H 8 0.00458 0.27779 127. BD*( 1) C 5 - N 17 0.01803 0.06146 128. BD*( 1) C 9 - H 10 0.00458 0.27778 129. BD*( 1) C 9 - H 11 0.00458 0.27779 130. BD*( 1) C 9 - H 12 0.00458 0.27779 131. BD*( 1) C 9 - N 17 0.01803 0.06146 132. BD*( 1) C 13 - H 14 0.00458 0.27779 133. BD*( 1) C 13 - H 15 0.00458 0.27780 134. BD*( 1) C 13 - H 16 0.00458 0.27778 135. BD*( 1) C 13 - N 17 0.01803 0.06145 ------------------------------- Total Lewis 41.82967 ( 99.5945%) Valence non-Lewis 0.12711 ( 0.3026%) Rydberg non-Lewis 0.04322 ( 0.1029%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 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 --- -20.3323 -17.4320 -9.2161 -0.0003 0.0004 0.0008 Low frequencies --- 181.1492 284.0668 286.6779 Diagonal vibrational polarizability: 1.4028093 1.4019371 1.4023687 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 -- 181.1429 284.0379 286.6727 Red. masses -- 1.0079 1.0331 1.0331 Frc consts -- 0.0195 0.0491 0.0500 IR Inten -- 0.0001 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 -0.02 0.01 2 1 0.06 0.29 0.00 0.06 0.36 0.02 -0.08 -0.33 0.01 3 1 -0.01 -0.14 -0.26 0.00 -0.20 -0.31 0.02 0.13 0.28 4 1 -0.05 -0.14 0.25 -0.07 -0.20 0.34 0.04 0.13 -0.25 5 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.02 6 1 -0.28 -0.10 0.06 0.39 0.12 -0.08 0.21 0.10 -0.06 7 1 0.06 0.15 -0.26 -0.08 -0.22 0.38 -0.02 -0.08 0.16 8 1 0.23 -0.05 0.20 -0.32 0.07 -0.26 -0.14 0.04 -0.17 9 6 0.00 0.00 0.00 0.02 0.02 0.00 0.01 -0.01 0.00 10 1 -0.06 -0.28 0.00 0.01 -0.03 -0.02 -0.07 -0.41 -0.02 11 1 0.26 0.09 -0.06 0.08 0.05 -0.03 0.39 0.11 -0.08 12 1 -0.20 0.19 0.06 -0.02 0.07 0.03 -0.27 0.25 0.08 13 6 0.00 0.00 0.00 -0.02 0.00 -0.02 -0.02 0.02 0.01 14 1 -0.20 0.04 -0.18 -0.02 0.00 -0.03 -0.15 0.04 -0.08 15 1 0.01 0.13 0.24 -0.01 0.01 -0.04 -0.01 0.11 0.14 16 1 0.20 -0.18 -0.06 -0.03 -0.02 -0.02 0.09 -0.08 -0.02 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 290.7135 360.2142 361.0659 Red. masses -- 1.0332 2.3435 2.3447 Frc consts -- 0.0514 0.1792 0.1801 IR Inten -- 0.0001 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 -0.02 -0.02 0.17 0.03 0.17 0.03 2 1 0.03 0.04 -0.02 -0.20 0.00 0.22 0.02 0.24 0.03 3 1 0.00 -0.06 -0.08 0.08 -0.05 0.25 -0.09 0.26 0.03 4 1 -0.03 -0.05 0.03 0.04 -0.04 0.24 0.21 0.20 0.05 5 6 0.03 0.00 0.01 0.09 0.09 -0.12 0.14 -0.02 0.10 6 1 -0.05 -0.04 0.03 0.11 0.22 -0.12 0.23 -0.14 0.06 7 1 0.05 0.07 -0.06 0.11 0.18 -0.14 0.16 0.11 0.22 8 1 0.11 -0.02 0.08 0.16 -0.04 -0.25 0.19 -0.04 0.12 9 6 -0.02 0.01 0.01 -0.16 0.06 0.04 -0.06 -0.16 0.00 10 1 -0.08 -0.27 0.02 -0.17 0.06 0.23 -0.08 -0.23 0.03 11 1 0.24 0.11 -0.07 -0.24 0.08 -0.04 -0.05 -0.23 0.14 12 1 -0.23 0.21 0.07 -0.23 0.09 0.00 -0.12 -0.21 -0.16 13 6 -0.01 0.00 0.00 0.09 -0.12 -0.09 -0.12 0.01 -0.13 14 1 0.35 -0.08 0.31 0.21 -0.03 -0.21 -0.15 0.04 -0.19 15 1 -0.02 -0.23 -0.42 0.06 -0.24 -0.08 -0.09 0.12 -0.24 16 1 -0.35 0.32 0.11 0.09 -0.22 -0.10 -0.25 -0.10 -0.10 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 454.4678 455.2849 455.5891 Red. masses -- 2.3627 2.3649 2.3652 Frc consts -- 0.2875 0.2888 0.2892 IR Inten -- 0.2455 0.2444 0.2413 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 0.10 -0.05 -0.09 -0.09 0.19 -0.03 -0.03 2 1 -0.19 -0.12 0.15 0.11 -0.21 -0.13 0.27 -0.05 -0.05 3 1 0.26 -0.20 0.19 0.04 -0.19 -0.15 0.12 -0.01 -0.07 4 1 -0.05 -0.15 0.17 -0.32 -0.11 -0.16 0.14 -0.02 -0.07 5 6 -0.07 -0.05 0.10 -0.05 0.18 0.07 -0.10 -0.02 -0.08 6 1 -0.09 -0.25 0.09 -0.07 0.22 0.08 -0.24 0.16 -0.03 7 1 -0.10 -0.18 0.14 -0.06 0.14 0.03 -0.13 -0.23 -0.26 8 1 -0.17 0.14 0.29 -0.06 0.16 0.04 -0.20 0.03 -0.11 9 6 -0.11 -0.06 -0.09 0.05 -0.11 0.08 -0.06 0.02 0.15 10 1 -0.14 -0.13 0.06 0.05 -0.19 -0.04 -0.08 0.02 0.37 11 1 -0.15 -0.12 0.01 0.13 -0.20 0.30 -0.17 0.04 0.05 12 1 -0.22 -0.09 -0.29 0.05 -0.19 -0.06 -0.17 0.05 0.07 13 6 0.11 0.15 -0.05 0.06 -0.04 -0.11 -0.09 0.06 -0.07 14 1 0.07 0.11 0.02 0.21 0.10 -0.30 -0.22 0.04 -0.10 15 1 0.10 0.15 -0.01 0.03 -0.16 -0.15 -0.03 0.28 -0.23 16 1 0.14 0.21 -0.05 -0.01 -0.23 -0.11 -0.28 -0.05 -0.03 17 7 0.07 0.08 -0.10 -0.01 0.12 0.09 0.13 -0.03 0.06 10 11 12 A A A Frequencies -- 735.5499 939.0983 939.2896 Red. masses -- 4.0013 2.6921 2.6937 Frc consts -- 1.2755 1.3988 1.4002 IR Inten -- 0.0000 21.8395 21.8594 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.05 0.02 -0.05 -0.05 0.00 -0.07 0.02 -0.06 2 1 0.24 -0.05 0.03 0.00 0.12 0.00 -0.43 0.08 0.02 3 1 0.24 -0.04 0.02 -0.35 0.16 -0.01 0.15 -0.03 0.12 4 1 0.24 -0.06 0.02 0.34 0.02 0.01 0.10 -0.04 0.12 5 6 -0.05 0.23 0.12 -0.06 0.17 0.12 0.00 0.13 0.01 6 1 -0.05 0.21 0.12 -0.01 0.25 0.11 0.00 -0.21 -0.02 7 1 -0.06 0.21 0.11 -0.04 0.20 0.04 -0.05 -0.04 0.09 8 1 -0.04 0.22 0.11 0.04 -0.03 -0.07 -0.09 0.34 0.24 9 6 -0.06 0.02 -0.25 -0.01 -0.06 -0.01 0.08 -0.02 0.17 10 1 -0.07 0.02 -0.24 0.03 0.12 0.05 0.07 -0.03 0.37 11 1 -0.06 0.01 -0.24 -0.07 0.10 -0.37 -0.07 0.02 0.04 12 1 -0.05 0.02 -0.24 0.06 0.07 0.32 -0.08 0.01 0.00 13 6 -0.14 -0.19 0.11 0.12 0.10 -0.10 -0.07 -0.13 0.02 14 1 -0.13 -0.18 0.10 -0.12 -0.06 0.10 -0.20 -0.27 0.22 15 1 -0.14 -0.18 0.10 0.15 0.25 -0.07 -0.04 0.02 0.10 16 1 -0.13 -0.18 0.11 0.06 0.20 -0.08 0.07 0.17 0.00 17 7 0.00 0.00 0.00 -0.01 -0.24 0.00 0.10 0.00 -0.22 13 14 15 A A A Frequencies -- 939.3922 1075.6488 1076.3506 Red. masses -- 2.6928 1.1939 1.1939 Frc consts -- 1.4001 0.8139 0.8150 IR Inten -- 21.8861 0.0002 0.0007 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.05 0.00 0.00 0.01 -0.02 0.02 0.06 -0.04 2 1 0.02 0.01 0.05 -0.14 0.01 0.01 -0.27 -0.10 0.02 3 1 0.17 0.00 0.04 0.09 -0.01 0.05 0.41 -0.15 0.08 4 1 0.25 -0.07 0.04 0.03 -0.03 0.05 -0.22 -0.07 0.11 5 6 -0.05 -0.01 -0.03 0.02 0.03 -0.05 -0.04 -0.02 0.03 6 1 0.15 -0.24 -0.11 -0.01 -0.30 -0.07 0.08 0.13 0.01 7 1 -0.01 0.33 0.22 -0.02 -0.11 0.11 0.01 0.22 0.02 8 1 0.12 -0.12 0.00 -0.05 0.26 0.22 0.11 -0.24 -0.15 9 6 -0.01 -0.01 0.16 -0.04 -0.07 0.01 -0.04 0.00 0.01 10 1 0.02 0.02 -0.23 0.02 0.17 -0.14 -0.02 0.02 -0.25 11 1 0.14 0.01 0.18 0.04 0.11 -0.30 0.12 0.01 0.08 12 1 0.14 -0.05 0.27 0.12 0.05 0.42 0.11 -0.05 0.12 13 6 -0.01 0.06 -0.06 0.02 0.03 0.07 0.07 -0.05 0.01 14 1 0.15 0.05 0.03 0.11 0.23 -0.26 -0.28 -0.16 0.07 15 1 -0.11 -0.25 0.20 0.03 -0.01 -0.20 0.18 0.37 -0.18 16 1 0.26 0.22 -0.13 -0.22 -0.36 0.11 -0.21 0.01 0.08 17 7 -0.22 0.02 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1077.4758 1183.1830 1183.6330 Red. masses -- 1.1940 1.3055 1.3056 Frc consts -- 0.8167 1.0768 1.0777 IR Inten -- 0.0007 0.0006 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.06 0.02 0.08 0.01 -0.01 -0.01 0.08 2 1 -0.33 0.18 0.03 0.00 -0.16 0.00 0.37 -0.06 -0.01 3 1 -0.04 0.11 0.15 0.28 -0.14 -0.04 -0.21 0.00 -0.14 4 1 0.39 -0.06 0.13 -0.34 0.00 0.01 -0.13 0.09 -0.15 5 6 0.06 -0.01 0.04 0.07 -0.01 0.05 0.05 0.04 -0.06 6 1 -0.19 0.27 0.13 -0.15 0.24 0.12 -0.07 -0.24 -0.05 7 1 0.03 -0.33 -0.25 0.04 -0.26 -0.22 -0.01 -0.20 0.05 8 1 -0.15 0.09 -0.07 -0.13 0.05 -0.08 -0.09 0.30 0.20 9 6 -0.05 0.04 0.02 -0.02 -0.08 0.00 -0.08 0.02 0.02 10 1 -0.05 -0.06 -0.36 0.03 0.16 -0.03 -0.05 0.00 -0.36 11 1 0.18 -0.04 0.29 0.00 0.08 -0.31 0.18 0.00 0.18 12 1 0.13 -0.11 -0.01 0.06 0.05 0.34 0.15 -0.09 0.11 13 6 -0.01 0.01 0.01 -0.06 0.01 -0.06 0.04 -0.06 -0.05 14 1 0.05 0.04 -0.03 0.10 -0.05 0.12 -0.22 -0.24 0.17 15 1 -0.02 -0.05 0.00 -0.13 -0.19 0.22 0.10 0.23 0.02 16 1 0.00 -0.04 0.00 0.24 0.21 -0.13 -0.01 0.21 -0.02 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1304.7529 1305.2195 1305.5263 Red. masses -- 2.0639 2.0638 2.0659 Frc consts -- 2.0702 2.0715 2.0746 IR Inten -- 1.0771 1.0826 1.0788 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.07 -0.02 0.08 0.06 0.05 0.07 -0.06 2 1 0.19 -0.05 0.03 0.17 -0.25 -0.01 -0.28 -0.15 0.01 3 1 -0.13 -0.02 -0.16 0.14 -0.17 -0.19 0.31 -0.05 0.07 4 1 -0.13 0.07 -0.16 -0.31 0.07 -0.05 -0.17 -0.11 0.19 5 6 0.08 -0.02 0.07 -0.03 0.05 0.04 0.07 0.06 -0.06 6 1 -0.20 0.24 0.16 0.05 -0.02 0.01 -0.19 -0.25 -0.02 7 1 0.07 -0.21 -0.28 -0.03 0.01 -0.03 -0.02 -0.29 0.12 8 1 -0.21 0.04 -0.19 0.05 -0.06 -0.06 -0.09 0.31 0.17 9 6 0.07 -0.01 0.04 -0.04 0.09 0.04 0.07 0.06 -0.04 10 1 0.06 -0.02 0.16 -0.07 -0.19 -0.23 -0.01 -0.21 0.24 11 1 -0.17 0.00 -0.09 0.13 -0.02 0.31 -0.20 -0.11 0.17 12 1 -0.15 0.07 -0.10 0.14 -0.17 -0.19 -0.12 0.05 -0.30 13 6 0.08 -0.02 0.07 -0.04 0.08 0.06 0.05 0.03 -0.04 14 1 -0.21 0.06 -0.19 0.21 0.25 -0.16 -0.08 -0.06 0.07 15 1 0.15 0.16 -0.28 -0.10 -0.28 -0.12 0.03 0.01 0.05 16 1 -0.28 -0.16 0.15 0.08 -0.30 0.00 -0.05 0.02 -0.01 17 7 -0.16 0.03 -0.15 0.07 -0.18 -0.11 -0.14 -0.13 0.12 22 23 24 A A A Frequencies -- 1453.8043 1454.4979 1455.8255 Red. masses -- 1.1448 1.1447 1.1445 Frc consts -- 1.4256 1.4269 1.4292 IR Inten -- 5.3044 5.3989 5.4429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.01 0.01 0.00 -0.09 0.02 -0.01 2 1 0.04 -0.03 -0.02 0.08 -0.04 -0.02 0.45 -0.08 -0.13 3 1 0.06 -0.03 0.02 0.07 -0.05 0.00 0.40 -0.24 0.13 4 1 0.05 -0.01 0.04 0.06 0.01 0.02 0.47 0.06 0.12 5 6 0.00 0.00 -0.01 0.02 -0.07 -0.03 0.00 0.04 0.02 6 1 -0.02 0.02 0.00 -0.14 0.41 0.05 0.05 -0.23 -0.02 7 1 0.00 0.01 0.04 0.07 0.36 0.21 -0.04 -0.22 -0.13 8 1 -0.01 0.03 0.04 -0.19 0.28 0.27 0.08 -0.15 -0.17 9 6 0.02 0.00 0.06 -0.01 0.01 -0.05 0.00 0.00 -0.03 10 1 0.04 -0.02 -0.35 -0.04 -0.02 0.31 -0.02 0.00 0.18 11 1 -0.13 0.14 -0.29 0.10 -0.13 0.28 0.03 -0.07 0.13 12 1 -0.17 -0.07 -0.31 0.15 0.06 0.25 0.06 0.05 0.14 13 6 -0.04 -0.06 0.03 -0.02 -0.02 0.02 0.00 -0.02 0.01 14 1 0.29 0.19 -0.27 0.12 0.10 -0.14 0.04 0.04 -0.06 15 1 0.09 0.38 -0.21 0.04 0.16 -0.12 0.02 0.09 -0.05 16 1 0.30 0.34 -0.04 0.14 0.13 -0.02 0.04 0.08 0.00 17 7 -0.01 -0.02 0.03 -0.01 -0.03 -0.02 -0.03 0.01 0.00 25 26 27 A A A Frequencies -- 1485.9535 1486.3926 1486.8329 Red. masses -- 1.0439 1.0438 1.0437 Frc consts -- 1.3581 1.3588 1.3593 IR Inten -- 0.0155 0.0375 0.0069 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.00 0.01 -0.03 2 1 0.04 0.18 0.00 0.12 0.37 -0.01 0.19 -0.15 -0.08 3 1 0.07 0.00 0.11 0.12 0.06 0.29 -0.12 0.25 0.23 4 1 -0.07 0.03 -0.10 -0.18 0.02 -0.15 -0.13 -0.22 0.35 5 6 0.02 0.02 -0.02 0.03 0.00 0.02 0.01 0.00 0.01 6 1 -0.36 0.03 0.08 -0.20 -0.25 0.05 -0.02 -0.10 0.01 7 1 -0.06 -0.13 0.39 0.07 0.25 -0.01 0.03 0.10 -0.06 8 1 0.16 -0.15 -0.11 -0.29 0.05 -0.30 -0.13 0.04 -0.09 9 6 -0.01 -0.02 0.00 0.00 0.02 0.00 -0.03 0.00 0.01 10 1 0.06 0.30 0.02 -0.07 -0.29 0.05 -0.02 0.09 0.23 11 1 0.20 -0.01 0.08 -0.10 0.06 -0.12 0.35 0.17 -0.15 12 1 -0.17 0.06 -0.09 0.22 -0.13 0.03 0.16 -0.25 -0.20 13 6 -0.01 0.02 0.03 -0.02 0.01 -0.01 0.02 -0.01 0.02 14 1 -0.21 -0.08 0.10 0.18 -0.06 0.20 -0.23 0.06 -0.22 15 1 0.00 -0.14 -0.40 0.02 0.16 -0.01 -0.02 -0.20 -0.05 16 1 0.35 -0.11 -0.08 0.08 -0.21 -0.04 -0.04 0.23 0.04 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1501.3385 1501.6415 1511.8113 Red. masses -- 1.0344 1.0343 1.1773 Frc consts -- 1.3737 1.3741 1.5853 IR Inten -- 0.0127 0.0182 0.0204 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.02 -0.01 0.06 -0.01 0.01 2 1 -0.20 -0.14 0.05 0.02 -0.31 -0.03 -0.28 0.05 0.09 3 1 -0.01 -0.18 -0.31 -0.16 0.09 -0.06 -0.24 0.14 -0.09 4 1 0.20 0.11 -0.11 0.05 -0.13 0.28 -0.27 -0.04 -0.08 5 6 0.02 0.01 -0.01 0.01 -0.01 0.02 -0.01 0.05 0.03 6 1 -0.33 -0.11 0.08 0.06 -0.20 -0.02 0.08 -0.27 -0.03 7 1 0.00 0.06 0.24 0.07 0.23 -0.20 -0.05 -0.24 -0.14 8 1 -0.06 -0.08 -0.22 -0.27 0.11 -0.14 0.12 -0.18 -0.19 9 6 -0.02 -0.01 0.01 0.01 -0.02 0.00 -0.01 0.00 -0.06 10 1 0.02 0.18 0.17 0.08 0.30 -0.10 -0.04 0.00 0.28 11 1 0.33 0.11 -0.07 0.07 -0.09 0.18 0.09 -0.12 0.24 12 1 0.04 -0.15 -0.19 -0.27 0.19 -0.02 0.14 0.06 0.24 13 6 0.00 -0.01 -0.02 -0.02 0.01 -0.01 -0.03 -0.05 0.03 14 1 0.24 0.05 0.00 0.16 -0.10 0.27 0.18 0.12 -0.19 15 1 0.01 0.17 0.31 0.04 0.18 -0.11 0.05 0.24 -0.13 16 1 -0.25 -0.01 0.05 0.17 -0.28 -0.07 0.18 0.22 -0.02 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1530.9518 1531.3976 1531.9164 Red. masses -- 1.0582 1.0581 1.0580 Frc consts -- 1.4613 1.4620 1.4629 IR Inten -- 53.4707 53.3825 53.3391 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 -0.01 0.01 0.01 0.01 2 1 -0.17 0.25 0.07 0.19 0.22 -0.04 -0.09 -0.24 0.01 3 1 0.19 -0.21 -0.11 0.07 0.12 0.29 -0.10 -0.04 -0.20 4 1 0.07 0.20 -0.35 -0.22 -0.06 -0.01 0.16 -0.01 0.10 5 6 -0.01 -0.01 0.02 -0.02 0.00 0.00 -0.01 -0.01 -0.01 6 1 0.32 -0.10 -0.08 0.20 0.23 -0.04 0.11 0.14 -0.02 7 1 0.06 0.14 -0.38 -0.05 -0.22 -0.06 -0.03 -0.16 -0.02 8 1 -0.20 0.19 0.10 0.21 0.00 0.26 0.15 -0.02 0.15 9 6 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.02 0.01 10 1 0.03 0.21 0.13 0.04 0.25 0.12 -0.08 -0.25 0.22 11 1 0.27 0.07 -0.02 0.27 0.04 0.03 0.06 0.15 -0.25 12 1 -0.04 -0.08 -0.18 -0.08 -0.05 -0.16 0.32 -0.27 -0.06 13 6 0.01 0.01 0.01 -0.01 0.00 -0.02 -0.02 0.01 0.00 14 1 -0.15 -0.01 -0.03 0.33 0.00 0.14 0.02 -0.14 0.29 15 1 -0.01 -0.11 -0.16 0.04 0.28 0.20 0.04 0.12 -0.27 16 1 0.13 0.06 -0.03 -0.14 -0.20 0.01 0.28 -0.28 -0.09 17 7 -0.02 -0.02 0.04 -0.03 -0.02 -0.03 -0.03 0.04 0.01 34 35 36 A A A Frequencies -- 3087.2733 3087.4687 3087.6428 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7859 5.7865 5.7872 IR Inten -- 1.0545 1.0692 1.0615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.00 2 1 0.04 -0.01 0.17 0.02 0.00 0.07 0.10 -0.03 0.46 3 1 0.09 0.13 -0.07 0.03 0.04 -0.02 0.24 0.35 -0.20 4 1 0.03 -0.14 -0.07 0.01 -0.06 -0.03 0.08 -0.41 -0.22 5 6 -0.01 0.03 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 -0.12 0.04 -0.47 0.03 -0.01 0.10 0.00 0.00 -0.01 7 1 0.48 -0.09 0.05 -0.10 0.02 -0.01 0.00 0.00 0.00 8 1 -0.27 -0.35 0.22 0.05 0.06 -0.04 -0.01 -0.01 0.00 9 6 0.00 0.00 0.02 0.01 0.00 0.02 0.00 0.00 -0.02 10 1 -0.23 0.05 -0.01 -0.31 0.06 -0.02 0.29 -0.06 0.02 11 1 0.05 -0.20 -0.10 0.07 -0.28 -0.14 -0.06 0.27 0.13 12 1 0.13 0.18 -0.10 0.17 0.23 -0.13 -0.17 -0.23 0.13 13 6 0.00 0.00 0.00 -0.02 -0.03 0.02 -0.01 -0.01 0.01 14 1 0.02 -0.06 -0.03 -0.10 0.40 0.22 -0.03 0.12 0.07 15 1 -0.08 0.02 -0.01 0.46 -0.11 0.05 0.13 -0.03 0.01 16 1 0.02 0.00 0.08 -0.12 0.02 -0.45 -0.04 0.01 -0.14 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3095.9978 3188.2958 3188.6815 Red. masses -- 1.0325 1.1089 1.1088 Frc consts -- 5.8310 6.6414 6.6422 IR Inten -- 0.0003 0.0011 0.0040 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 -0.06 2 1 -0.06 0.02 -0.28 0.00 0.00 0.01 0.11 -0.03 0.48 3 1 -0.15 -0.21 0.12 -0.06 -0.09 0.05 -0.09 -0.13 0.07 4 1 -0.05 0.24 0.13 0.02 -0.10 -0.05 -0.06 0.29 0.15 5 6 0.00 0.02 0.01 -0.05 -0.03 0.03 0.03 -0.01 0.03 6 1 -0.07 0.02 -0.27 -0.05 0.01 -0.17 -0.07 0.03 -0.29 7 1 0.28 -0.05 0.03 0.34 -0.07 0.04 -0.32 0.06 -0.03 8 1 -0.15 -0.20 0.13 0.28 0.37 -0.23 -0.01 -0.02 0.02 9 6 -0.01 0.00 -0.02 0.02 0.05 0.00 -0.05 0.03 0.01 10 1 0.28 -0.06 0.02 -0.05 0.02 0.00 0.47 -0.10 0.03 11 1 -0.06 0.26 0.13 0.07 -0.29 -0.15 0.07 -0.32 -0.15 12 1 -0.16 -0.22 0.12 -0.21 -0.28 0.16 0.05 0.08 -0.04 13 6 -0.01 -0.02 0.01 0.02 -0.03 -0.03 0.02 -0.01 0.01 14 1 -0.06 0.25 0.14 -0.09 0.37 0.20 -0.01 0.04 0.02 15 1 0.28 -0.07 0.03 -0.24 0.05 -0.03 -0.15 0.04 -0.01 16 1 -0.07 0.01 -0.28 0.05 -0.01 0.17 -0.03 0.00 -0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3188.9856 3189.4315 3189.9995 Red. masses -- 1.1088 1.1101 1.1100 Frc consts -- 6.6438 6.6534 6.6551 IR Inten -- 0.0025 0.0011 0.0016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 0.00 -0.01 -0.05 -0.01 -0.05 0.00 2 1 -0.05 0.01 -0.21 0.09 -0.03 0.39 -0.01 -0.01 -0.02 3 1 0.23 0.33 -0.19 -0.06 -0.10 0.05 0.20 0.28 -0.17 4 1 -0.04 0.20 0.11 -0.05 0.25 0.12 -0.06 0.31 0.17 5 6 0.04 0.00 0.01 -0.02 -0.02 0.03 -0.03 0.02 -0.04 6 1 -0.05 0.02 -0.20 -0.06 0.02 -0.20 0.10 -0.04 0.41 7 1 -0.32 0.06 -0.03 0.13 -0.03 0.02 0.28 -0.05 0.02 8 1 -0.06 -0.09 0.06 0.19 0.24 -0.15 -0.08 -0.09 0.05 9 6 0.02 0.04 0.00 0.04 0.00 -0.01 0.01 0.04 0.00 10 1 -0.07 0.02 0.00 -0.38 0.08 -0.02 0.02 0.00 0.00 11 1 0.06 -0.26 -0.13 -0.03 0.14 0.07 0.06 -0.25 -0.12 12 1 -0.20 -0.27 0.15 -0.12 -0.17 0.09 -0.15 -0.19 0.11 13 6 -0.04 0.01 -0.03 -0.03 0.04 0.03 0.03 0.00 0.04 14 1 -0.01 0.01 0.00 0.10 -0.39 -0.21 0.04 -0.12 -0.06 15 1 0.37 -0.09 0.03 0.30 -0.07 0.04 -0.27 0.07 -0.02 16 1 0.10 -0.02 0.38 -0.05 0.01 -0.14 -0.11 0.02 -0.41 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3194.5717 3194.6400 3194.9231 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6668 6.6670 6.6684 IR Inten -- 0.7970 0.7936 0.7885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.04 -0.01 -0.06 -0.01 0.00 0.01 -0.03 2 1 -0.08 0.02 -0.37 0.02 -0.02 0.11 0.05 -0.01 0.22 3 1 0.14 0.19 -0.11 0.20 0.29 -0.18 -0.10 -0.14 0.08 4 1 0.02 -0.12 -0.06 -0.09 0.44 0.23 0.00 0.02 0.00 5 6 -0.03 -0.02 0.04 -0.02 -0.01 0.01 -0.04 0.01 -0.04 6 1 -0.07 0.02 -0.26 -0.01 0.00 -0.01 0.11 -0.04 0.44 7 1 0.17 -0.04 0.02 0.18 -0.03 0.02 0.38 -0.07 0.03 8 1 0.23 0.31 -0.19 0.12 0.16 -0.10 -0.04 -0.04 0.02 9 6 -0.05 0.00 0.01 -0.01 -0.05 0.00 -0.03 0.02 0.01 10 1 0.41 -0.09 0.03 0.01 -0.01 0.00 0.31 -0.06 0.02 11 1 0.02 -0.13 -0.06 -0.08 0.34 0.17 0.04 -0.19 -0.09 12 1 0.15 0.21 -0.12 0.21 0.28 -0.16 0.04 0.06 -0.03 13 6 -0.02 0.03 0.03 0.01 -0.02 -0.03 -0.05 0.02 -0.03 14 1 0.08 -0.30 -0.16 -0.07 0.29 0.15 0.01 -0.06 -0.04 15 1 0.17 -0.04 0.02 -0.06 0.01 -0.01 0.45 -0.11 0.04 16 1 -0.05 0.01 -0.19 0.07 -0.01 0.24 0.10 -0.02 0.38 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.90234 390.90535 390.91172 X 0.99965 0.01807 0.01917 Y -0.01734 0.99914 -0.03771 Z -0.01984 0.03737 0.99910 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22157 0.22157 0.22157 Rotational constants (GHZ): 4.61686 4.61682 4.61675 Zero-point vibrational energy 430742.9 (Joules/Mol) 102.95002 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 260.62 408.67 412.46 418.27 518.27 (Kelvin) 519.49 653.88 655.05 655.49 1058.29 1351.15 1351.43 1351.57 1547.62 1548.63 1550.25 1702.33 1702.98 1877.25 1877.92 1878.36 2091.70 2092.70 2094.61 2137.95 2138.58 2139.22 2160.09 2160.52 2175.16 2202.70 2203.34 2204.08 4441.89 4442.17 4442.42 4454.44 4587.24 4587.80 4588.23 4588.87 4589.69 4596.27 4596.37 4596.78 Zero-point correction= 0.164061 (Hartree/Particle) Thermal correction to Energy= 0.170722 Thermal correction to Enthalpy= 0.171666 Thermal correction to Gibbs Free Energy= 0.135113 Sum of electronic and zero-point Energies= -214.017201 Sum of electronic and thermal Energies= -214.010540 Sum of electronic and thermal Enthalpies= -214.009596 Sum of electronic and thermal Free Energies= -214.046149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.130 24.877 76.933 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.594 Vibrational 105.352 18.915 12.514 Vibration 1 0.630 1.865 2.317 Vibration 2 0.682 1.703 1.509 Vibration 3 0.684 1.698 1.494 Vibration 4 0.687 1.691 1.470 Vibration 5 0.735 1.554 1.121 Vibration 6 0.735 1.552 1.118 Vibration 7 0.813 1.351 0.782 Vibration 8 0.814 1.349 0.780 Vibration 9 0.814 1.349 0.779 Q Log10(Q) Ln(Q) Total Bot 0.711734D-62 -62.147683 -143.100327 Total V=0 0.206592D+14 13.315113 30.659180 Vib (Bot) 0.324493D-74 -74.488794 -171.516787 Vib (Bot) 1 0.110836D+01 0.044680 0.102881 Vib (Bot) 2 0.675438D+00 -0.170415 -0.392394 Vib (Bot) 3 0.668284D+00 -0.175039 -0.403043 Vib (Bot) 4 0.657551D+00 -0.182071 -0.419233 Vib (Bot) 5 0.508765D+00 -0.293482 -0.675768 Vib (Bot) 6 0.507277D+00 -0.294755 -0.678698 Vib (Bot) 7 0.375965D+00 -0.424853 -0.978259 Vib (Bot) 8 0.375039D+00 -0.425923 -0.980725 Vib (Bot) 9 0.374695D+00 -0.426322 -0.981642 Vib (V=0) 0.941892D+01 0.974001 2.242720 Vib (V=0) 1 0.171592D+01 0.234497 0.539949 Vib (V=0) 2 0.134037D+01 0.127224 0.292943 Vib (V=0) 3 0.133463D+01 0.125360 0.288652 Vib (V=0) 4 0.132606D+01 0.122563 0.282211 Vib (V=0) 5 0.121333D+01 0.083980 0.193370 Vib (V=0) 6 0.121227D+01 0.083600 0.192496 Vib (V=0) 7 0.112558D+01 0.051376 0.118298 Vib (V=0) 8 0.112502D+01 0.051162 0.117804 Vib (V=0) 9 0.112482D+01 0.051082 0.117621 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874895D+05 4.941956 11.379274 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112863 -0.000040247 -0.000005068 2 1 0.000009890 0.000002091 -0.000013870 3 1 0.000006022 0.000026846 0.000011354 4 1 0.000006266 -0.000008346 0.000023011 5 6 -0.000051671 0.000029804 -0.000062661 6 1 0.000023233 0.000006067 -0.000042757 7 1 0.000057770 0.000001483 0.000037957 8 1 0.000003313 -0.000007658 0.000012702 9 6 0.000050132 0.000009839 0.000065289 10 1 0.000000211 0.000038537 -0.000029228 11 1 -0.000038252 -0.000025220 -0.000052727 12 1 -0.000013838 0.000020748 0.000013000 13 6 0.000026156 -0.000058337 -0.000053232 14 1 -0.000007311 -0.000005192 0.000026543 15 1 0.000030117 -0.000003103 0.000026683 16 1 -0.000006532 0.000011534 -0.000009641 17 7 0.000017356 0.000001154 0.000052641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112863 RMS 0.000033915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- 0.00125 0.00327 0.00332 0.00342 0.01067 Eigenvalues --- 0.01072 0.01703 0.01710 0.01712 0.05291 Eigenvalues --- 0.06363 0.06369 0.06381 0.06851 0.06856 Eigenvalues --- 0.06866 0.07896 0.07901 0.10810 0.10811 Eigenvalues --- 0.10815 0.11197 0.11205 0.11208 0.13237 Eigenvalues --- 0.13242 0.19563 0.19573 0.19583 0.23925 Eigenvalues --- 0.42117 0.42125 0.42131 0.61852 0.66974 Eigenvalues --- 0.67010 0.67027 0.77888 0.77892 0.77922 Eigenvalues --- 0.90574 0.90592 0.90616 0.94101 0.94115 Angle between quadratic step and forces= 75.90 degrees. Linear search not attempted -- first point. TrRot= -0.000028 -0.000003 -0.000030 0.000009 -0.000039 0.000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.76673 -0.00011 0.00000 -0.00058 -0.00063 2.76610 Y1 0.64733 -0.00004 0.00000 0.00005 0.00009 0.64742 Z1 0.25278 -0.00001 0.00000 0.00064 0.00072 0.25350 X2 3.23713 0.00001 0.00000 -0.00062 -0.00075 3.23638 Y2 0.79451 0.00000 0.00000 -0.00166 -0.00161 0.79290 Z2 2.25310 -0.00001 0.00000 0.00076 0.00086 2.25396 X3 3.88342 0.00001 0.00000 0.00005 0.00006 3.88349 Y3 -0.84337 0.00003 0.00000 0.00124 0.00131 -0.84206 Z3 -0.62761 0.00001 0.00000 -0.00047 -0.00035 -0.62796 X4 3.11990 0.00001 0.00000 -0.00046 -0.00051 3.11940 Y4 2.44478 -0.00001 0.00000 0.00100 0.00105 2.44583 Z4 -0.68995 0.00002 0.00000 0.00260 0.00269 -0.68726 X5 -0.51691 -0.00005 0.00000 0.00016 0.00012 -0.51679 Y5 -2.48759 0.00003 0.00000 0.00016 0.00015 -2.48745 Z5 1.29702 -0.00006 0.00000 -0.00027 -0.00032 1.29670 X6 -0.02051 0.00002 0.00000 0.00377 0.00365 -0.01686 Y6 -2.31677 0.00001 0.00000 -0.00031 -0.00031 -2.31708 Z6 3.28917 -0.00004 0.00000 -0.00122 -0.00125 3.28792 X7 -2.51810 0.00006 0.00000 -0.00026 -0.00028 -2.51837 Y7 -2.93723 0.00000 0.00000 0.00123 0.00118 -2.93604 Z7 1.10378 0.00004 0.00000 0.00337 0.00324 1.10702 X8 0.62540 0.00000 0.00000 -0.00199 -0.00196 0.62344 Y8 -3.95335 -0.00001 0.00000 -0.00047 -0.00046 -3.95381 Z8 0.40767 0.00001 0.00000 -0.00198 -0.00199 0.40568 X9 -0.67911 0.00005 0.00000 0.00047 0.00055 -0.67856 Y9 -0.20896 0.00001 0.00000 -0.00001 -0.00003 -0.20899 Z9 -2.76269 0.00007 0.00000 -0.00020 -0.00026 -2.76295 X10 -2.67906 0.00000 0.00000 -0.00018 -0.00008 -2.67914 Y10 -0.67630 0.00004 0.00000 0.00302 0.00297 -0.67334 Z10 -2.92422 -0.00003 0.00000 -0.00100 -0.00114 -2.92535 X11 -0.29903 -0.00004 0.00000 0.00283 0.00292 -0.29611 Y11 1.59552 -0.00003 0.00000 -0.00129 -0.00130 1.59422 Z11 -3.68120 -0.00005 0.00000 -0.00172 -0.00176 -3.68297 X12 0.46436 -0.00001 0.00000 -0.00141 -0.00127 0.46310 Y12 -1.69269 0.00002 0.00000 -0.00202 -0.00202 -1.69471 Z12 -3.62017 0.00001 0.00000 0.00095 0.00094 -3.61923 X13 -1.57072 0.00003 0.00000 -0.00022 -0.00033 -1.57105 Y13 2.04922 -0.00006 0.00000 -0.00028 -0.00031 2.04890 Z13 1.21290 -0.00005 0.00000 -0.00035 -0.00044 1.21246 X14 -1.18324 -0.00001 0.00000 -0.00212 -0.00222 -1.18547 Y14 3.83623 -0.00001 0.00000 -0.00052 -0.00054 3.83569 Z14 0.26383 0.00003 0.00000 -0.00148 -0.00155 0.26228 X15 -3.56365 0.00003 0.00000 -0.00003 -0.00012 -3.56378 Y15 1.56440 0.00000 0.00000 -0.00158 -0.00165 1.56276 Z15 1.01951 0.00003 0.00000 0.00188 0.00171 1.02122 X16 -1.06681 -0.00001 0.00000 0.00120 0.00100 -1.06581 Y16 2.18421 0.00001 0.00000 0.00146 0.00144 2.18565 Z16 3.20593 -0.00001 0.00000 -0.00084 -0.00092 3.20502 X17 0.00003 0.00002 0.00000 -0.00014 -0.00016 -0.00013 Y17 0.00001 0.00000 0.00000 0.00005 0.00005 0.00006 Z17 0.00002 0.00005 0.00000 -0.00015 -0.00018 -0.00017 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003654 0.001800 NO RMS Displacement 0.001389 0.001200 NO Predicted change in Energy=-2.900514D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-048|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)| OOP17|03-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conne ctivity||New NMe4 Freq||1,1|C,1.464092,0.342553,0.133763|H,1.713018,0. 420439,1.192291|H,2.05502,-0.446292,-0.332116|H,1.650981,1.29372,-0.36 5104|C,-0.273537,-1.316378,0.686353|H,-0.010856,-1.225982,1.740552|H,- 1.33252,-1.554314,0.584097|H,0.33095,-2.092023,0.215729|C,-0.359371,-0 .110576,-1.461953|H,-1.417696,-0.357885,-1.547429|H,-0.15824,0.844312, -1.948009|H,0.245731,-0.895734,-1.915711|C,-0.831189,1.0844,0.641839|H ,-0.626146,2.030044,0.139613|H,-1.885805,0.827846,0.539501|H,-0.564533 ,1.155836,1.696506|N,0.000017,0.000005,0.00001||Version=EM64W-G09RevD. 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115,-0.00005264|||@ TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 1 minutes 47.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 15:57:11 2019.