Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1740. 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-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jc2216\2ndYrLab\NMe4.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ----- NMe4f ----- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -3.26648 0.46624 0. H -3.65503 1.51289 0. H -3.65505 -0.05796 -0.90591 H -3.65838 -0.05612 0.90579 C -1.21927 -0.95039 -0.03455 C -1.21964 1.20664 1.20842 H -0.10312 -0.94506 -0.06054 H -1.54893 -1.5153 0.87051 H -1.59396 -1.48473 -0.94039 H -1.54995 0.7072 2.15099 H -0.10349 1.22611 1.19125 H -1.59416 2.25837 1.21597 N -1.75241 0.46624 0. C -1.29063 1.1632 -1.20909 H -0.22085 1.17423 -1.22779 H -1.65728 0.6544 -2.07604 H -1.65764 2.16827 -1.20354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1164 estimate D2E/DX2 ! ! R2 R(1,3) 1.1164 estimate D2E/DX2 ! ! R3 R(1,4) 1.1166 estimate D2E/DX2 ! ! R4 R(1,13) 1.5141 estimate D2E/DX2 ! ! R5 R(5,7) 1.1165 estimate D2E/DX2 ! ! R6 R(5,8) 1.1167 estimate D2E/DX2 ! ! R7 R(5,9) 1.1165 estimate D2E/DX2 ! ! R8 R(5,13) 1.514 estimate D2E/DX2 ! ! R9 R(6,10) 1.1167 estimate D2E/DX2 ! ! R10 R(6,11) 1.1164 estimate D2E/DX2 ! ! R11 R(6,12) 1.1165 estimate D2E/DX2 ! ! R12 R(6,13) 1.514 estimate D2E/DX2 ! ! R13 R(13,14) 1.47 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.6055 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.446 estimate D2E/DX2 ! ! A3 A(2,1,13) 110.3664 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.4462 estimate D2E/DX2 ! ! A5 A(3,1,13) 110.3674 estimate D2E/DX2 ! ! A6 A(4,1,13) 110.5459 estimate D2E/DX2 ! ! A7 A(7,5,8) 108.4467 estimate D2E/DX2 ! ! A8 A(7,5,9) 108.5976 estimate D2E/DX2 ! ! A9 A(7,5,13) 110.3714 estimate D2E/DX2 ! ! A10 A(8,5,9) 108.4451 estimate D2E/DX2 ! ! A11 A(8,5,13) 110.5421 estimate D2E/DX2 ! ! A12 A(9,5,13) 110.3742 estimate D2E/DX2 ! ! A13 A(10,6,11) 108.4512 estimate D2E/DX2 ! ! A14 A(10,6,12) 108.4449 estimate D2E/DX2 ! ! A15 A(10,6,13) 110.5421 estimate D2E/DX2 ! ! A16 A(11,6,12) 108.6049 estimate D2E/DX2 ! ! A17 A(11,6,13) 110.3677 estimate D2E/DX2 ! ! A18 A(12,6,13) 110.3667 estimate D2E/DX2 ! ! A19 A(1,13,5) 110.6182 estimate D2E/DX2 ! ! A20 A(1,13,6) 110.6028 estimate D2E/DX2 ! ! A21 A(1,13,14) 108.3085 estimate D2E/DX2 ! ! A22 A(5,13,6) 110.6013 estimate D2E/DX2 ! ! A23 A(5,13,14) 108.3146 estimate D2E/DX2 ! ! A24 A(6,13,14) 108.3057 estimate D2E/DX2 ! ! A25 A(13,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(13,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(13,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4713 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,13,5) -178.603 estimate D2E/DX2 ! ! D2 D(2,1,13,6) 58.5042 estimate D2E/DX2 ! ! D3 D(2,1,13,14) -60.0395 estimate D2E/DX2 ! ! D4 D(3,1,13,5) -58.5474 estimate D2E/DX2 ! ! D5 D(3,1,13,6) 178.5598 estimate D2E/DX2 ! ! D6 D(3,1,13,14) 60.0161 estimate D2E/DX2 ! ! D7 D(4,1,13,5) 61.4253 estimate D2E/DX2 ! ! D8 D(4,1,13,6) -61.4675 estimate D2E/DX2 ! ! D9 D(4,1,13,14) 179.9887 estimate D2E/DX2 ! ! D10 D(7,5,13,1) 178.5705 estimate D2E/DX2 ! ! D11 D(7,5,13,6) -58.5358 estimate D2E/DX2 ! ! D12 D(7,5,13,14) 60.0107 estimate D2E/DX2 ! ! D13 D(8,5,13,1) -61.456 estimate D2E/DX2 ! ! D14 D(8,5,13,6) 61.4376 estimate D2E/DX2 ! ! D15 D(8,5,13,14) 179.9842 estimate D2E/DX2 ! ! D16 D(9,5,13,1) 58.5172 estimate D2E/DX2 ! ! D17 D(9,5,13,6) -178.5891 estimate D2E/DX2 ! ! D18 D(9,5,13,14) -60.0426 estimate D2E/DX2 ! ! D19 D(10,6,13,1) 61.4235 estimate D2E/DX2 ! ! D20 D(10,6,13,5) -61.4791 estimate D2E/DX2 ! ! D21 D(10,6,13,14) 179.9689 estimate D2E/DX2 ! ! D22 D(11,6,13,1) -178.5999 estimate D2E/DX2 ! ! D23 D(11,6,13,5) 58.4975 estimate D2E/DX2 ! ! D24 D(11,6,13,14) -60.0544 estimate D2E/DX2 ! ! D25 D(12,6,13,1) -58.5446 estimate D2E/DX2 ! ! D26 D(12,6,13,5) 178.5528 estimate D2E/DX2 ! ! D27 D(12,6,13,14) 60.0009 estimate D2E/DX2 ! ! D28 D(1,13,14,15) 179.9875 estimate D2E/DX2 ! ! D29 D(1,13,14,16) -60.0125 estimate D2E/DX2 ! ! D30 D(1,13,14,17) 59.9875 estimate D2E/DX2 ! ! D31 D(5,13,14,15) -59.9974 estimate D2E/DX2 ! ! D32 D(5,13,14,16) 60.0026 estimate D2E/DX2 ! ! D33 D(5,13,14,17) -179.9974 estimate D2E/DX2 ! ! D34 D(6,13,14,15) 59.9959 estimate D2E/DX2 ! ! D35 D(6,13,14,16) 179.9959 estimate D2E/DX2 ! ! D36 D(6,13,14,17) -60.0041 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.266480 0.466238 0.000000 2 1 0 -3.655030 1.512893 0.000000 3 1 0 -3.655046 -0.057963 -0.905912 4 1 0 -3.658376 -0.056124 0.905788 5 6 0 -1.219266 -0.950389 -0.034548 6 6 0 -1.219640 1.206637 1.208422 7 1 0 -0.103125 -0.945061 -0.060536 8 1 0 -1.548933 -1.515302 0.870507 9 1 0 -1.593965 -1.484732 -0.940387 10 1 0 -1.549946 0.707201 2.150986 11 1 0 -0.103494 1.226108 1.191249 12 1 0 -1.594163 2.258375 1.215971 13 7 0 -1.752412 0.466238 0.000000 14 6 0 -1.290635 1.163198 -1.209094 15 1 0 -0.220855 1.174231 -1.227794 16 1 0 -1.657282 0.654401 -2.076040 17 1 0 -1.657643 2.168272 -1.203537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116449 0.000000 3 H 1.116444 1.813357 0.000000 4 H 1.116645 1.811706 1.811704 0.000000 5 C 2.489801 3.464376 2.736553 2.762825 0.000000 6 C 2.489584 2.735910 3.464221 2.762894 2.489525 7 H 3.464426 4.319865 3.757359 3.789961 1.116456 8 H 2.763015 3.789907 3.116924 2.565189 1.116661 9 H 2.736406 3.757402 2.506973 3.116260 1.116452 10 H 2.762479 3.115647 3.789663 2.564890 2.762881 11 H 3.464240 3.756957 4.319774 3.789828 2.735812 12 H 2.736235 2.506292 3.757000 3.116744 3.464176 13 N 1.514068 2.171507 2.171515 2.173939 1.514025 14 C 2.419013 2.678537 2.678356 3.400834 2.419070 15 H 3.359250 3.662749 3.662728 4.228770 2.633376 16 H 2.633413 3.006318 2.422338 3.660673 2.633420 17 H 2.633206 2.422307 3.005714 3.660617 3.359279 6 7 8 9 10 6 C 0.000000 7 H 2.736177 0.000000 8 H 2.762530 1.811733 0.000000 9 H 3.464241 1.813281 1.811712 0.000000 10 H 1.116676 3.116744 2.564985 3.789867 0.000000 11 H 1.116448 2.506180 3.115686 3.756864 1.811790 12 H 1.116457 3.756949 3.789727 4.319807 1.811725 13 N 1.514041 2.171538 2.173865 2.171570 2.173890 14 C 2.418949 2.678455 3.400856 2.678758 3.400781 15 H 2.633205 2.422344 3.660635 3.006346 3.660704 16 H 3.359195 3.005985 3.660805 2.422728 4.228719 17 H 2.633274 3.662761 4.228734 3.663023 3.660485 11 12 13 14 15 11 H 0.000000 12 H 1.813362 0.000000 13 N 2.171499 2.171493 0.000000 14 C 2.678602 2.678149 1.470000 0.000000 15 H 2.422444 3.005550 2.086720 1.070000 0.000000 16 H 3.662825 3.662520 2.086720 1.070000 1.747303 17 H 3.006335 2.422017 2.086720 1.070000 1.747303 16 17 16 H 0.000000 17 H 1.747303 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 1.273529 -0.666322 -0.484309 2 1 0 2.166299 -0.109768 -0.110589 3 1 0 1.326041 -1.716700 -0.109616 4 1 0 1.311606 -0.686907 -1.600115 5 6 0 -1.214120 -0.769820 -0.483410 6 6 0 -0.059974 1.436009 -0.484059 7 1 0 -2.149814 -0.289754 -0.108592 8 1 0 -1.251387 -0.793016 -1.599207 9 1 0 -1.178756 -1.821104 -0.109222 10 1 0 -0.061677 1.479370 -1.599892 11 1 0 -0.988114 1.930920 -0.109791 12 1 0 0.823670 2.006560 -0.109730 13 7 0 -0.000021 -0.000085 -0.008286 14 6 0 0.000581 0.000178 1.461714 15 1 0 -0.893104 0.467952 1.818663 16 1 0 0.042594 -1.007695 1.818543 17 1 0 0.852693 0.540467 1.817935 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6733283 4.6727309 4.4906764 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 212.5817143302 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= 6.01D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -214.174286858 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0112 ********************************************************************** 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 -- -14.65302 -10.42148 -10.42148 -10.42146 -10.40485 Alpha occ. eigenvalues -- -1.20131 -0.92767 -0.92073 -0.92071 -0.80605 Alpha occ. eigenvalues -- -0.70081 -0.70080 -0.69678 -0.61699 -0.61699 Alpha occ. eigenvalues -- -0.57900 -0.57897 -0.57583 -0.57404 -0.57404 Alpha occ. eigenvalues -- -0.57335 Alpha virt. eigenvalues -- -0.13014 -0.07768 -0.07188 -0.07187 -0.05947 Alpha virt. eigenvalues -- -0.03266 -0.03265 -0.02094 -0.02093 -0.01931 Alpha virt. eigenvalues -- -0.00526 -0.00526 0.00519 0.02721 0.03817 Alpha virt. eigenvalues -- 0.03818 0.29113 0.29116 0.29117 0.30399 Alpha virt. eigenvalues -- 0.30399 0.37629 0.45476 0.45478 0.45801 Alpha virt. eigenvalues -- 0.53979 0.54398 0.54399 0.62394 0.62818 Alpha virt. eigenvalues -- 0.62820 0.66951 0.67205 0.68272 0.68275 Alpha virt. eigenvalues -- 0.71651 0.72755 0.72755 0.73271 0.73912 Alpha virt. eigenvalues -- 0.73915 0.75842 0.75843 0.79239 1.04013 Alpha virt. eigenvalues -- 1.04014 1.24589 1.24602 1.29476 1.29648 Alpha virt. eigenvalues -- 1.31177 1.31179 1.57272 1.60712 1.60716 Alpha virt. eigenvalues -- 1.61685 1.62168 1.62173 1.68202 1.68203 Alpha virt. eigenvalues -- 1.70968 1.81721 1.82241 1.82243 1.83724 Alpha virt. eigenvalues -- 1.83960 1.86104 1.86110 1.90129 1.90206 Alpha virt. eigenvalues -- 1.90211 1.90819 1.94405 1.94406 2.09535 Alpha virt. eigenvalues -- 2.09538 2.10528 2.17872 2.20491 2.20493 Alpha virt. eigenvalues -- 2.37353 2.37353 2.42796 2.43755 2.43758 Alpha virt. eigenvalues -- 2.46928 2.47209 2.47216 2.51434 2.61734 Alpha virt. eigenvalues -- 2.63893 2.63896 2.67887 2.67889 2.71946 Alpha virt. eigenvalues -- 2.76619 2.76623 2.89678 2.96705 2.96708 Alpha virt. eigenvalues -- 3.07423 3.17141 3.17672 3.17673 3.19019 Alpha virt. eigenvalues -- 3.22280 3.22281 3.33261 3.33263 3.97611 Alpha virt. eigenvalues -- 4.30013 4.32803 4.32807 4.34469 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.65302 -10.42148 -10.42148 -10.42146 -10.40485 1 1 C 1S -0.00001 0.85646 -0.07993 0.49617 0.00018 2 2S -0.00003 0.04289 -0.00399 0.02425 -0.00041 3 2PX -0.00022 -0.00071 -0.00001 -0.00030 -0.00001 4 2PY 0.00012 0.00035 -0.00017 0.00015 0.00000 5 2PZ 0.00008 0.00024 -0.00002 0.00021 -0.00012 6 3S -0.00021 -0.01390 0.00125 -0.00577 0.00164 7 3PX 0.00007 0.00128 0.00063 -0.00036 -0.00018 8 3PY -0.00004 -0.00053 0.00142 0.00023 0.00009 9 3PZ -0.00001 -0.00015 0.00003 -0.00070 0.00150 10 4XX 0.00020 -0.00757 0.00062 -0.00447 -0.00011 11 4YY 0.00006 -0.00750 0.00079 -0.00448 -0.00013 12 4ZZ 0.00003 -0.00745 0.00070 -0.00456 0.00000 13 4XY -0.00012 0.00004 -0.00007 -0.00002 -0.00002 14 4XZ -0.00009 0.00001 0.00000 0.00002 -0.00010 15 4YZ 0.00005 -0.00001 0.00001 -0.00001 0.00005 16 2 H 1S -0.00001 -0.00002 -0.00014 -0.00008 -0.00015 17 2S -0.00003 0.00191 -0.00086 0.00124 -0.00045 18 3PX 0.00005 0.00009 0.00002 0.00006 0.00003 19 3PY -0.00001 0.00014 -0.00005 0.00001 0.00002 20 3PZ -0.00001 0.00008 0.00003 0.00007 -0.00008 21 3 H 1S -0.00001 0.00000 0.00015 -0.00007 -0.00015 22 2S -0.00003 0.00202 0.00049 0.00127 -0.00045 23 3PX 0.00004 -0.00007 -0.00004 0.00003 0.00000 24 3PY -0.00003 -0.00015 0.00001 -0.00006 -0.00003 25 3PZ -0.00001 0.00007 -0.00005 0.00006 -0.00008 26 4 H 1S -0.00001 0.00004 0.00000 -0.00021 0.00005 27 2S -0.00003 0.00220 -0.00019 0.00065 0.00058 28 3PX 0.00004 -0.00008 -0.00005 0.00003 0.00001 29 3PY -0.00002 0.00003 -0.00010 -0.00002 0.00000 30 3PZ -0.00003 -0.00016 0.00002 -0.00009 0.00001 31 5 C 1S 0.00000 -0.40726 -0.68512 0.59231 0.00018 32 2S -0.00003 -0.02048 -0.03433 0.02907 -0.00041 33 2PX 0.00021 -0.00040 -0.00049 0.00037 0.00001 34 2PY 0.00014 -0.00010 -0.00042 0.00022 0.00001 35 2PZ 0.00008 -0.00011 -0.00019 0.00024 -0.00012 36 3S -0.00021 0.00693 0.01122 -0.00735 0.00164 37 3PX -0.00006 0.00138 0.00050 0.00014 0.00017 38 3PY -0.00004 -0.00064 0.00136 0.00026 0.00011 39 3PZ -0.00001 -0.00002 0.00009 -0.00071 0.00150 40 4XX 0.00018 0.00366 0.00599 -0.00532 -0.00011 41 4YY 0.00008 0.00347 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0.00054 0.00106 0.00057 124 3PY -0.00006 0.00063 0.00106 0.00030 0.00016 125 3PZ -0.00003 0.00030 0.00085 0.00023 0.00025 126 16 H 1S -0.00212 0.03290 0.00016 0.09496 0.01016 127 2S -0.00095 0.01408 0.00008 0.04779 0.00497 128 3PX 0.00000 0.00001 0.00127 0.00001 0.00000 129 3PY -0.00027 0.00293 0.00001 0.00168 0.00073 130 3PZ -0.00003 0.00030 0.00000 0.00108 0.00025 131 17 H 1S -0.00212 0.03290 0.06788 0.02729 0.01013 132 2S -0.00095 0.01408 0.03416 0.01373 0.00496 133 3PX -0.00020 0.00209 0.00028 0.00129 0.00052 134 3PY -0.00008 0.00084 0.00129 0.00011 0.00021 135 3PZ -0.00003 0.00030 0.00077 0.00031 0.00026 111 112 113 114 115 111 3S 0.28887 112 3PX 0.00000 0.09263 113 3PY 0.00000 0.00000 0.09263 114 3PZ 0.00000 0.00000 0.00000 0.02447 115 4XX -0.00267 0.00000 0.00000 0.00000 0.00146 116 4YY -0.00267 0.00000 0.00000 0.00000 0.00004 117 4ZZ -0.00775 0.00000 0.00000 0.00000 -0.00022 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.04440 0.04592 0.01258 0.00368 0.00208 122 2S 0.02186 0.03721 0.01019 0.00308 0.00231 123 3PX 0.00127 -0.00004 0.00023 0.00007 0.00002 124 3PY 0.00035 0.00023 0.00037 0.00002 -0.00006 125 3PZ 0.00013 0.00018 0.00005 0.00012 -0.00001 126 16 H 1S 0.04439 0.00010 0.05840 0.00368 -0.00127 127 2S 0.02185 0.00008 0.04732 0.00308 -0.00226 128 3PX 0.00000 0.00075 0.00000 0.00000 0.00000 129 3PY 0.00162 0.00000 0.00003 0.00009 -0.00004 130 3PZ 0.00013 0.00000 0.00023 0.00012 -0.00002 131 17 H 1S 0.04440 0.04174 0.01678 0.00366 0.00146 132 2S 0.02186 0.03382 0.01360 0.00306 0.00184 133 3PX 0.00116 -0.00004 0.00028 0.00007 0.00002 134 3PY 0.00047 0.00028 0.00027 0.00003 -0.00007 135 3PZ 0.00013 0.00016 0.00007 0.00012 -0.00001 116 117 118 119 120 116 4YY 0.00146 117 4ZZ -0.00022 0.00267 118 4XY 0.00000 0.00000 0.00089 119 4XZ 0.00000 0.00000 0.00000 0.00070 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00070 121 15 H 1S -0.00112 -0.00138 0.00211 0.00094 0.00026 122 2S -0.00114 -0.00181 0.00036 0.00018 0.00005 123 3PX -0.00007 -0.00008 0.00002 0.00001 0.00002 124 3PY 0.00000 -0.00002 -0.00002 0.00002 0.00000 125 3PZ -0.00003 -0.00001 0.00003 -0.00002 -0.00001 126 16 H 1S 0.00432 -0.00138 0.00002 0.00000 0.00120 127 2S 0.00379 -0.00181 0.00000 0.00000 0.00023 128 3PX 0.00000 0.00000 -0.00010 0.00002 0.00000 129 3PY 0.00003 -0.00010 0.00000 0.00000 0.00002 130 3PZ 0.00002 -0.00001 0.00000 0.00000 -0.00002 131 17 H 1S -0.00094 -0.00138 0.00255 0.00085 0.00034 132 2S -0.00074 -0.00181 0.00044 0.00017 0.00007 133 3PX -0.00007 -0.00007 0.00002 0.00000 0.00002 134 3PY 0.00000 -0.00003 0.00000 0.00002 0.00000 135 3PZ -0.00003 -0.00001 0.00004 -0.00002 -0.00001 121 122 123 124 125 121 15 H 1S 0.21716 122 2S 0.09171 0.10021 123 3PX 0.00000 0.00000 0.00039 124 3PY 0.00000 0.00000 0.00000 0.00021 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00015 126 16 H 1S -0.00044 -0.00556 0.00001 0.00010 0.00000 127 2S -0.00556 -0.01287 -0.00006 0.00025 0.00000 128 3PX 0.00005 0.00017 0.00000 0.00000 0.00000 129 3PY 0.00006 0.00003 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S -0.00044 -0.00556 0.00011 0.00000 0.00000 132 2S -0.00556 -0.01287 0.00018 0.00001 0.00000 133 3PX 0.00011 0.00020 0.00001 0.00000 0.00000 134 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 16 H 1S 0.21716 127 2S 0.09171 0.10021 128 3PX 0.00000 0.00000 0.00014 129 3PY 0.00000 0.00000 0.00000 0.00045 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00015 131 17 H 1S -0.00044 -0.00556 0.00004 0.00007 0.00000 132 2S -0.00556 -0.01287 0.00014 0.00005 0.00000 133 3PX 0.00000 -0.00006 0.00000 0.00000 0.00000 134 3PY 0.00011 0.00025 0.00000 0.00001 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 H 1S 0.21716 132 2S 0.09171 0.10021 133 3PX 0.00000 0.00000 0.00036 134 3PY 0.00000 0.00000 0.00000 0.00023 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00015 Gross orbital populations: 1 1 1 C 1S 1.99204 2 2S 0.69208 3 2PX 0.61171 4 2PY 0.71405 5 2PZ 0.73569 6 3S 0.62237 7 3PX 0.18328 8 3PY 0.31279 9 3PZ 0.34173 10 4XX -0.00428 11 4YY -0.00798 12 4ZZ -0.00679 13 4XY 0.00943 14 4XZ 0.00561 15 4YZ 0.00404 16 2 H 1S 0.51473 17 2S 0.28960 18 3PX 0.00586 19 3PY 0.00302 20 3PZ 0.00252 21 3 H 1S 0.51473 22 2S 0.28960 23 3PX 0.00155 24 3PY 0.00733 25 3PZ 0.00252 26 4 H 1S 0.51469 27 2S 0.29016 28 3PX 0.00152 29 3PY 0.00195 30 3PZ 0.00790 31 5 C 1S 1.99204 32 2S 0.69207 33 2PX 0.62457 34 2PY 0.70115 35 2PZ 0.73574 36 3S 0.62236 37 3PX 0.19953 38 3PY 0.29646 39 3PZ 0.34182 40 4XX -0.00488 41 4YY -0.00765 42 4ZZ -0.00679 43 4XY 0.00972 44 4XZ 0.00541 45 4YZ 0.00423 46 6 C 1S 1.99204 47 2S 0.69208 48 2PX 0.75228 49 2PY 0.57348 50 2PZ 0.73569 51 3S 0.62238 52 3PX 0.36119 53 3PY 0.13485 54 3PZ 0.34175 55 4XX -0.00868 56 4YY -0.00221 57 4ZZ -0.00679 58 4XY 0.00806 59 4XZ 0.00345 60 4YZ 0.00620 61 7 H 1S 0.51473 62 2S 0.28960 63 3PX 0.00626 64 3PY 0.00262 65 3PZ 0.00252 66 8 H 1S 0.51469 67 2S 0.29017 68 3PX 0.00157 69 3PY 0.00190 70 3PZ 0.00790 71 9 H 1S 0.51473 72 2S 0.28960 73 3PX 0.00152 74 3PY 0.00736 75 3PZ 0.00252 76 10 H 1S 0.51469 77 2S 0.29017 78 3PX 0.00212 79 3PY 0.00135 80 3PZ 0.00790 81 11 H 1S 0.51473 82 2S 0.28961 83 3PX 0.00594 84 3PY 0.00294 85 3PZ 0.00252 86 12 H 1S 0.51473 87 2S 0.28962 88 3PX 0.00551 89 3PY 0.00337 90 3PZ 0.00252 91 13 N 1S 1.99174 92 2S 0.77996 93 2PX 0.82163 94 2PY 0.82165 95 2PZ 0.83770 96 3S 0.87961 97 3PX 0.41506 98 3PY 0.41507 99 3PZ 0.39822 100 4XX -0.00210 101 4YY -0.00210 102 4ZZ -0.00286 103 4XY 0.01100 104 4XZ 0.00965 105 4YZ 0.00965 106 14 C 1S 1.99208 107 2S 0.69471 108 2PX 0.77711 109 2PY 0.77712 110 2PZ 0.58028 111 3S 0.58313 112 3PX 0.34375 113 3PY 0.34377 114 3PZ 0.09964 115 4XX -0.00907 116 4YY -0.00907 117 4ZZ -0.00041 118 4XY 0.00663 119 4XZ 0.00643 120 4YZ 0.00644 121 15 H 1S 0.53417 122 2S 0.27460 123 3PX 0.00630 124 3PY 0.00355 125 3PZ 0.00246 126 16 H 1S 0.53417 127 2S 0.27460 128 3PX 0.00251 129 3PY 0.00734 130 3PZ 0.00246 131 17 H 1S 0.53417 132 2S 0.27460 133 3PX 0.00596 134 3PY 0.00389 135 3PZ 0.00246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.952939 0.385265 0.385262 0.384104 -0.043682 -0.043706 2 H 0.385265 0.501219 -0.023322 -0.023012 0.003366 -0.002669 3 H 0.385262 -0.023322 0.501217 -0.023010 -0.002667 0.003367 4 H 0.384104 -0.023012 -0.023010 0.501483 -0.002369 -0.002373 5 C -0.043682 0.003366 -0.002667 -0.002369 4.952946 -0.043712 6 C -0.043706 -0.002669 0.003367 -0.002373 -0.043712 4.952985 7 H 0.003365 -0.000150 0.000010 -0.000005 0.385264 -0.002673 8 H -0.002371 -0.000005 -0.000278 0.002537 0.384106 -0.002371 9 H -0.002666 0.000010 0.002713 -0.000279 0.385258 0.003367 10 H -0.002371 -0.000279 -0.000005 0.002538 -0.002372 0.384103 11 H 0.003367 0.000010 -0.000150 -0.000005 -0.002669 0.385265 12 H -0.002671 0.002715 0.000010 -0.000278 0.003367 0.385263 13 N 0.241697 -0.026849 -0.026852 -0.026845 0.241700 0.241694 14 C -0.050491 -0.003380 -0.003378 0.003885 -0.050483 -0.050498 15 H 0.004459 0.000028 0.000028 -0.000202 -0.003370 -0.003368 16 H -0.003371 -0.000427 0.003212 0.000024 -0.003366 0.004460 17 H -0.003368 0.003211 -0.000428 0.000024 0.004459 -0.003374 7 8 9 10 11 12 1 C 0.003365 -0.002371 -0.002666 -0.002371 0.003367 -0.002671 2 H -0.000150 -0.000005 0.000010 -0.000279 0.000010 0.002715 3 H 0.000010 -0.000278 0.002713 -0.000005 -0.000150 0.000010 4 H -0.000005 0.002537 -0.000279 0.002538 -0.000005 -0.000278 5 C 0.385264 0.384106 0.385258 -0.002372 -0.002669 0.003367 6 C -0.002673 -0.002371 0.003367 0.384103 0.385265 0.385263 7 H 0.501219 -0.023010 -0.023328 -0.000278 0.002716 0.000010 8 H -0.023010 0.501491 -0.023010 0.002537 -0.000279 -0.000005 9 H -0.023328 -0.023010 0.501219 -0.000005 0.000010 -0.000150 10 H -0.000278 0.002537 -0.000005 0.501499 -0.023006 -0.023013 11 H 0.002716 -0.000279 0.000010 -0.023006 0.501218 -0.023322 12 H 0.000010 -0.000005 -0.000150 -0.023013 -0.023322 0.501239 13 N -0.026846 -0.026851 -0.026847 -0.026853 -0.026852 -0.026853 14 C -0.003378 0.003885 -0.003377 0.003886 -0.003380 -0.003380 15 H 0.003211 0.000024 -0.000427 0.000024 0.003211 -0.000428 16 H -0.000427 0.000024 0.003210 -0.000203 0.000028 0.000028 17 H 0.000028 -0.000202 0.000028 0.000024 -0.000427 0.003213 13 14 15 16 17 1 C 0.241697 -0.050491 0.004459 -0.003371 -0.003368 2 H -0.026849 -0.003380 0.000028 -0.000427 0.003211 3 H -0.026852 -0.003378 0.000028 0.003212 -0.000428 4 H -0.026845 0.003885 -0.000202 0.000024 0.000024 5 C 0.241700 -0.050483 -0.003370 -0.003366 0.004459 6 C 0.241694 -0.050498 -0.003368 0.004460 -0.003374 7 H -0.026846 -0.003378 0.003211 -0.000427 0.000028 8 H -0.026851 0.003885 0.000024 0.000024 -0.000202 9 H -0.026847 -0.003377 -0.000427 0.003210 0.000028 10 H -0.026853 0.003886 0.000024 -0.000203 0.000024 11 H -0.026852 -0.003380 0.003211 0.000028 -0.000427 12 H -0.026853 -0.003380 -0.000428 0.000028 0.003213 13 N 6.745206 0.246993 -0.030590 -0.030589 -0.030589 14 C 0.246993 4.921945 0.394562 0.394560 0.394564 15 H -0.030590 0.394562 0.501542 -0.023811 -0.023813 16 H -0.030589 0.394560 -0.023811 0.501535 -0.023811 17 H -0.030589 0.394564 -0.023813 -0.023811 0.501540 Mulliken charges: 1 1 C -0.205761 2 H 0.184269 3 H 0.184269 4 H 0.183785 5 C -0.205775 6 C -0.205759 7 H 0.184272 8 H 0.183781 9 H 0.184272 10 H 0.183775 11 H 0.184264 12 H 0.184254 13 N -0.383872 14 C -0.192534 15 H 0.178918 16 H 0.178923 17 H 0.178919 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.346562 5 C 0.346550 6 C 0.346534 13 N -0.383872 14 C 0.344227 Electronic spatial extent (au): = 449.4271 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= -0.0897 Tot= 0.0897 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4877 YY= -25.4899 ZZ= -26.3266 XY= 0.0002 XZ= -0.0004 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2804 YY= 0.2781 ZZ= -0.5585 XY= 0.0002 XZ= -0.0004 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1681 YYY= 1.3557 ZZZ= 0.6143 XYY= -0.1704 XXY= -1.3587 XXZ= -0.7665 XZZ= 0.0018 YZZ= -0.0001 YYZ= -0.7652 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -174.8320 YYYY= -174.8054 ZZZZ= -161.8393 XXXY= 0.0057 XXXZ= -0.5994 YYYX= -0.0006 YYYZ= -4.7333 ZZZX= 0.0030 ZZZY= 0.0017 XXYY= -58.2687 XXZZ= -60.1393 YYZZ= -60.1323 XXYZ= 4.7333 YYXZ= 0.5934 ZZXY= -0.0032 N-N= 2.125817143302D+02 E-N=-9.104834551202D+02 KE= 2.118123223817D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.653018 21.960348 2 O -10.421480 15.886894 3 O -10.421478 15.886915 4 O -10.421465 15.884065 5 O -10.404848 15.881269 6 O -1.201311 1.795003 7 O -0.927672 1.452049 8 O -0.920734 1.416986 9 O -0.920711 1.417007 10 O -0.806046 1.449512 11 O -0.700809 1.212308 12 O -0.700796 1.212319 13 O -0.696782 1.257821 14 O -0.616994 1.003510 15 O -0.616986 1.003544 16 O -0.578999 1.291990 17 O -0.578969 1.292054 18 O -0.575828 1.274725 19 O -0.574044 1.113963 20 O -0.574036 1.113956 21 O -0.573348 1.099924 22 V -0.130145 1.077159 23 V -0.077677 1.786414 24 V -0.071883 1.305054 25 V -0.071873 1.305441 26 V -0.059467 1.276977 27 V -0.032659 1.298820 28 V -0.032654 1.298679 29 V -0.020939 0.947385 30 V -0.020925 0.947324 31 V -0.019312 1.416775 32 V -0.005261 1.343222 33 V -0.005257 1.343453 34 V 0.005192 1.342376 35 V 0.027206 1.105734 36 V 0.038172 1.087998 37 V 0.038181 1.088034 38 V 0.291131 1.847859 39 V 0.291161 1.850353 40 V 0.291171 1.850808 41 V 0.303989 1.642499 42 V 0.303994 1.642559 43 V 0.376288 2.597608 44 V 0.454763 1.821117 45 V 0.454782 1.821172 46 V 0.458009 1.810740 47 V 0.539790 2.706394 48 V 0.543981 2.653723 49 V 0.543990 2.653679 50 V 0.623939 2.294161 51 V 0.628183 2.310552 52 V 0.628201 2.310752 53 V 0.669510 2.505179 54 V 0.672046 1.915852 55 V 0.682722 1.922805 56 V 0.682752 1.922661 57 V 0.716508 2.379021 58 V 0.727550 2.407911 59 V 0.727552 2.407971 60 V 0.732714 2.052038 61 V 0.739119 2.523652 62 V 0.739149 2.523781 63 V 0.758424 2.470766 64 V 0.758435 2.470711 65 V 0.792387 2.559282 66 V 1.040131 2.378568 67 V 1.040137 2.378559 68 V 1.245889 2.445346 69 V 1.246017 2.445485 70 V 1.294759 2.496860 71 V 1.296479 2.547544 72 V 1.311767 2.563745 73 V 1.311793 2.563748 74 V 1.572723 3.275317 75 V 1.607115 3.018065 76 V 1.607155 3.018280 77 V 1.616849 2.896603 78 V 1.621682 3.116151 79 V 1.621728 3.116333 80 V 1.682017 3.280750 81 V 1.682026 3.280889 82 V 1.709685 3.512578 83 V 1.817212 2.946397 84 V 1.822407 2.903540 85 V 1.822429 2.903470 86 V 1.837240 3.234664 87 V 1.839603 2.840283 88 V 1.861039 3.185708 89 V 1.861104 3.185858 90 V 1.901286 3.140608 91 V 1.902064 3.162260 92 V 1.902108 3.162348 93 V 1.908188 3.690324 94 V 1.944050 3.203356 95 V 1.944064 3.203325 96 V 2.095347 3.443808 97 V 2.095385 3.443796 98 V 2.105281 3.458693 99 V 2.178722 3.280689 100 V 2.204909 3.333359 101 V 2.204931 3.333390 102 V 2.373531 3.631993 103 V 2.373534 3.632005 104 V 2.427960 3.680436 105 V 2.437546 3.662496 106 V 2.437581 3.662333 107 V 2.469276 3.624643 108 V 2.472092 3.687271 109 V 2.472158 3.687086 110 V 2.514342 3.680355 111 V 2.617342 3.734755 112 V 2.638934 3.805785 113 V 2.638963 3.805819 114 V 2.678874 4.029693 115 V 2.678886 4.029633 116 V 2.719456 4.218298 117 V 2.766191 4.180972 118 V 2.766229 4.181135 119 V 2.896785 4.818925 120 V 2.967051 4.798199 121 V 2.967082 4.798232 122 V 3.074230 5.057022 123 V 3.171410 4.915692 124 V 3.176721 4.934967 125 V 3.176735 4.934992 126 V 3.190188 4.956050 127 V 3.222800 5.056607 128 V 3.222812 5.056653 129 V 3.332612 5.176720 130 V 3.332635 5.176699 131 V 3.976114 10.596462 132 V 4.300128 10.072217 133 V 4.328031 10.093895 134 V 4.328065 10.093877 135 V 4.344694 10.120430 Total kinetic energy from orbitals= 2.118123223817D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NMe4f 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 -10.30457 2 C 1 S Val( 2S) 1.12851 -0.49431 3 C 1 S Ryd( 3S) 0.00144 1.08500 4 C 1 S Ryd( 4S) 0.00002 4.13224 5 C 1 px Val( 2p) 0.92764 -0.27855 6 C 1 px Ryd( 3p) 0.00322 0.43607 7 C 1 py Val( 2p) 1.19095 -0.30202 8 C 1 py Ryd( 3p) 0.00323 0.50254 9 C 1 pz Val( 2p) 1.24347 -0.30647 10 C 1 pz Ryd( 3p) 0.00324 0.52592 11 C 1 dxy Ryd( 3d) 0.00093 2.06463 12 C 1 dxz Ryd( 3d) 0.00054 1.94209 13 C 1 dyz Ryd( 3d) 0.00047 1.96854 14 C 1 dx2y2 Ryd( 3d) 0.00079 2.10863 15 C 1 dz2 Ryd( 3d) 0.00105 2.27016 16 H 2 S Val( 1S) 0.72227 -0.10849 17 H 2 S Ryd( 2S) 0.00047 0.48339 18 H 2 px Ryd( 2p) 0.00032 2.52976 19 H 2 py Ryd( 2p) 0.00011 2.27947 20 H 2 pz Ryd( 2p) 0.00008 2.21058 21 H 3 S Val( 1S) 0.72227 -0.10847 22 H 3 S Ryd( 2S) 0.00047 0.48337 23 H 3 px Ryd( 2p) 0.00006 2.10204 24 H 3 py Ryd( 2p) 0.00037 2.70688 25 H 3 pz Ryd( 2p) 0.00008 2.21092 26 H 4 S Val( 1S) 0.72169 -0.10541 27 H 4 S Ryd( 2S) 0.00046 0.47789 28 H 4 px Ryd( 2p) 0.00005 2.10648 29 H 4 py Ryd( 2p) 0.00006 2.13969 30 H 4 pz Ryd( 2p) 0.00039 2.78060 31 C 5 S Cor( 1S) 1.99947 -10.30457 32 C 5 S Val( 2S) 1.12849 -0.49430 33 C 5 S Ryd( 3S) 0.00144 1.08496 34 C 5 S Ryd( 4S) 0.00002 4.13227 35 C 5 px Val( 2p) 0.96071 -0.28149 36 C 5 px Ryd( 3p) 0.00322 0.44441 37 C 5 py Val( 2p) 1.15775 -0.29906 38 C 5 py Ryd( 3p) 0.00323 0.49417 39 C 5 pz Val( 2p) 1.24364 -0.30649 40 C 5 pz Ryd( 3p) 0.00324 0.52594 41 C 5 dxy Ryd( 3d) 0.00098 2.04617 42 C 5 dxz Ryd( 3d) 0.00053 1.94575 43 C 5 dyz Ryd( 3d) 0.00048 1.96504 44 C 5 dx2y2 Ryd( 3d) 0.00073 2.12705 45 C 5 dz2 Ryd( 3d) 0.00105 2.27004 46 C 6 S Cor( 1S) 1.99947 -10.30457 47 C 6 S Val( 2S) 1.12851 -0.49431 48 C 6 S Ryd( 3S) 0.00144 1.08507 49 C 6 S Ryd( 4S) 0.00002 4.13225 50 C 6 px Val( 2p) 1.28934 -0.31080 51 C 6 px Ryd( 3p) 0.00323 0.52738 52 C 6 py Val( 2p) 0.82922 -0.26978 53 C 6 py Ryd( 3p) 0.00322 0.41129 54 C 6 pz Val( 2p) 1.24351 -0.30648 55 C 6 pz Ryd( 3p) 0.00324 0.52596 56 C 6 dxy Ryd( 3d) 0.00067 2.14926 57 C 6 dxz Ryd( 3d) 0.00045 1.97811 58 C 6 dyz Ryd( 3d) 0.00057 1.93257 59 C 6 dx2y2 Ryd( 3d) 0.00105 2.02401 60 C 6 dz2 Ryd( 3d) 0.00105 2.27011 61 H 7 S Val( 1S) 0.72226 -0.10849 62 H 7 S Ryd( 2S) 0.00047 0.48340 63 H 7 px Ryd( 2p) 0.00034 2.57356 64 H 7 py Ryd( 2p) 0.00009 2.23529 65 H 7 pz Ryd( 2p) 0.00008 2.21097 66 H 8 S Val( 1S) 0.72169 -0.10542 67 H 8 S Ryd( 2S) 0.00046 0.47791 68 H 8 px Ryd( 2p) 0.00006 2.11072 69 H 8 py Ryd( 2p) 0.00006 2.13545 70 H 8 pz Ryd( 2p) 0.00039 2.78055 71 H 9 S Val( 1S) 0.72226 -0.10847 72 H 9 S Ryd( 2S) 0.00047 0.48335 73 H 9 px Ryd( 2p) 0.00005 2.10272 74 H 9 py Ryd( 2p) 0.00038 2.70635 75 H 9 pz Ryd( 2p) 0.00008 2.21079 76 H 10 S Val( 1S) 0.72170 -0.10543 77 H 10 S Ryd( 2S) 0.00046 0.47792 78 H 10 px Ryd( 2p) 0.00006 2.15201 79 H 10 py Ryd( 2p) 0.00005 2.09414 80 H 10 pz Ryd( 2p) 0.00039 2.78054 81 H 11 S Val( 1S) 0.72227 -0.10848 82 H 11 S Ryd( 2S) 0.00047 0.48339 83 H 11 px Ryd( 2p) 0.00027 2.58116 84 H 11 py Ryd( 2p) 0.00016 2.22788 85 H 11 pz Ryd( 2p) 0.00008 2.21080 86 H 12 S Val( 1S) 0.72228 -0.10849 87 H 12 S Ryd( 2S) 0.00047 0.48341 88 H 12 px Ryd( 2p) 0.00024 2.53773 89 H 12 py Ryd( 2p) 0.00018 2.27130 90 H 12 pz Ryd( 2p) 0.00008 2.21078 91 N 13 S Cor( 1S) 1.99947 -14.48004 92 N 13 S Val( 2S) 1.24534 -0.82044 93 N 13 S Ryd( 3S) 0.00059 1.58440 94 N 13 S Ryd( 4S) 0.00000 3.83004 95 N 13 px Val( 2p) 1.34816 -0.50256 96 N 13 px Ryd( 3p) 0.00024 0.79388 97 N 13 py Val( 2p) 1.34817 -0.50255 98 N 13 py Ryd( 3p) 0.00024 0.79378 99 N 13 pz Val( 2p) 1.34870 -0.50017 100 N 13 pz Ryd( 3p) 0.00045 0.75762 101 N 13 dxy Ryd( 3d) 0.00097 1.99651 102 N 13 dxz Ryd( 3d) 0.00081 1.84220 103 N 13 dyz Ryd( 3d) 0.00081 1.84219 104 N 13 dx2y2 Ryd( 3d) 0.00097 1.99651 105 N 13 dz2 Ryd( 3d) 0.00106 2.17970 106 C 14 S Cor( 1S) 1.99945 -10.27471 107 C 14 S Val( 2S) 1.08931 -0.45219 108 C 14 S Ryd( 3S) 0.00134 1.13485 109 C 14 S Ryd( 4S) 0.00002 4.14754 110 C 14 px Val( 2p) 1.28878 -0.29437 111 C 14 px Ryd( 3p) 0.00334 0.53640 112 C 14 py Val( 2p) 1.28878 -0.29437 113 C 14 py Ryd( 3p) 0.00334 0.53642 114 C 14 pz Val( 2p) 0.79654 -0.25493 115 C 14 pz Ryd( 3p) 0.00352 0.39713 116 C 14 dxy Ryd( 3d) 0.00070 2.21135 117 C 14 dxz Ryd( 3d) 0.00046 2.04819 118 C 14 dyz Ryd( 3d) 0.00046 2.04827 119 C 14 dx2y2 Ryd( 3d) 0.00070 2.21114 120 C 14 dz2 Ryd( 3d) 0.00155 2.15810 121 H 15 S Val( 1S) 0.73340 -0.07625 122 H 15 S Ryd( 2S) 0.00055 0.47148 123 H 15 px Ryd( 2p) 0.00026 2.66968 124 H 15 py Ryd( 2p) 0.00011 2.32395 125 H 15 pz Ryd( 2p) 0.00012 2.20016 126 H 16 S Val( 1S) 0.73340 -0.07624 127 H 16 S Ryd( 2S) 0.00055 0.47146 128 H 16 px Ryd( 2p) 0.00006 2.19454 129 H 16 py Ryd( 2p) 0.00031 2.79917 130 H 16 pz Ryd( 2p) 0.00012 2.20012 131 H 17 S Val( 1S) 0.73341 -0.07625 132 H 17 S Ryd( 2S) 0.00055 0.47149 133 H 17 px Ryd( 2p) 0.00024 2.62643 134 H 17 py Ryd( 2p) 0.00013 2.36753 135 H 17 pz Ryd( 2p) 0.00012 2.19982 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.50497 1.99947 4.49058 0.01493 6.50497 H 2 0.27675 0.00000 0.72227 0.00098 0.72325 H 3 0.27675 0.00000 0.72227 0.00098 0.72325 H 4 0.27735 0.00000 0.72169 0.00096 0.72265 C 5 -0.50500 1.99947 4.49060 0.01493 6.50500 C 6 -0.50498 1.99947 4.49058 0.01493 6.50498 H 7 0.27676 0.00000 0.72226 0.00098 0.72324 H 8 0.27735 0.00000 0.72169 0.00096 0.72265 H 9 0.27676 0.00000 0.72226 0.00098 0.72324 H 10 0.27734 0.00000 0.72170 0.00096 0.72266 H 11 0.27675 0.00000 0.72227 0.00098 0.72325 H 12 0.27675 0.00000 0.72228 0.00098 0.72325 N 13 -0.29600 1.99947 5.29038 0.00615 7.29600 C 14 -0.47829 1.99945 4.46340 0.01543 6.47829 H 15 0.26556 0.00000 0.73340 0.00104 0.73444 H 16 0.26556 0.00000 0.73340 0.00104 0.73444 H 17 0.26556 0.00000 0.73341 0.00104 0.73444 ======================================================================= * Total * 1.00000 9.99734 31.92444 0.07822 42.00000 Natural Population -------------------------------------------------------- Core 9.99734 ( 99.9734% of 10) Valence 31.92444 ( 99.7639% of 32) Natural Minimal Basis 41.92178 ( 99.8138% of 42) Natural Rydberg Basis 0.07822 ( 0.1862% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.13)2p( 3.36)3p( 0.01) H 2 1S( 0.72) H 3 1S( 0.72) H 4 1S( 0.72) C 5 [core]2S( 1.13)2p( 3.36)3p( 0.01) C 6 [core]2S( 1.13)2p( 3.36)3p( 0.01) H 7 1S( 0.72) H 8 1S( 0.72) H 9 1S( 0.72) H 10 1S( 0.72) H 11 1S( 0.72) H 12 1S( 0.72) N 13 [core]2S( 1.25)2p( 4.05) C 14 [core]2S( 1.09)2p( 3.37)3p( 0.01) H 15 1S( 0.73) H 16 1S( 0.73) H 17 1S( 0.73) 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 41.82440 0.17560 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99732 ( 99.973% of 10) Valence Lewis 31.82707 ( 99.460% of 32) ================== ============================ Total Lewis 41.82440 ( 99.582% of 42) ----------------------------------------------------- Valence non-Lewis 0.13086 ( 0.312% of 42) Rydberg non-Lewis 0.04475 ( 0.107% of 42) ================== ============================ Total non-Lewis 0.17560 ( 0.418% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99116) BD ( 1) C 1 - H 2 ( 63.85%) 0.7990* C 1 s( 26.16%)p 2.82( 73.79%)d 0.00( 0.05%) 0.0000 0.5114 0.0044 -0.0004 0.6653 0.0099 0.4499 -0.0190 0.3037 -0.0143 0.0164 0.0112 0.0087 0.0039 -0.0061 ( 36.15%) 0.6013* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0208 -0.0090 -0.0058 2. (1.99116) BD ( 1) C 1 - H 3 ( 63.85%) 0.7990* C 1 s( 26.16%)p 2.82( 73.79%)d 0.00( 0.05%) 0.0000 -0.5114 -0.0044 0.0004 -0.0103 -0.0212 0.8028 -0.0027 -0.3044 0.0144 -0.0021 0.0007 0.0142 0.0167 0.0061 ( 36.15%) 0.6013* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0045 -0.0222 0.0058 3. (1.99216) BD ( 1) C 1 - H 4 ( 63.90%) 0.7994* C 1 s( 25.94%)p 2.85( 74.01%)d 0.00( 0.05%) 0.0000 -0.5093 -0.0032 0.0005 -0.0017 -0.0204 0.0014 0.0106 0.8599 -0.0080 -0.0002 -0.0026 0.0014 0.0001 -0.0225 ( 36.10%) 0.6008* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0040 -0.0021 -0.0228 4. (1.98342) BD ( 1) C 1 - N 13 ( 33.48%) 0.5786* C 1 s( 21.81%)p 3.58( 78.02%)d 0.01( 0.17%) 0.0003 0.4661 -0.0279 0.0027 -0.7436 -0.0358 0.3890 0.0187 0.2724 0.0099 -0.0264 -0.0186 0.0098 0.0184 -0.0147 ( 66.52%) 0.8156* N 13 s( 24.80%)p 3.03( 75.16%)d 0.00( 0.03%) 0.0000 0.4980 -0.0005 -0.0002 0.7232 -0.0028 -0.3784 0.0015 -0.2922 -0.0028 -0.0118 -0.0071 0.0037 0.0082 -0.0065 5. (1.99116) BD ( 1) C 5 - H 7 ( 63.85%) 0.7990* C 5 s( 26.16%)p 2.82( 73.79%)d 0.00( 0.05%) 0.0000 0.5114 0.0044 -0.0004 -0.7002 -0.0083 0.3928 -0.0197 0.3045 -0.0143 -0.0155 -0.0120 0.0078 0.0065 -0.0061 ( 36.15%) 0.6013* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0214 -0.0072 -0.0058 6. (1.99216) BD ( 1) C 5 - H 8 ( 63.90%) 0.7994* C 5 s( 25.94%)p 2.85( 74.01%)d 0.00( 0.05%) 0.0000 -0.5093 -0.0033 0.0005 0.0024 0.0194 0.0012 0.0123 0.8599 -0.0080 0.0002 0.0025 0.0016 0.0001 -0.0225 ( 36.10%) 0.6008* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0038 -0.0024 -0.0228 7. (1.99116) BD ( 1) C 5 - H 9 ( 63.85%) 0.7990* C 5 s( 26.16%)p 2.82( 73.79%)d 0.00( 0.05%) 0.0000 -0.5114 -0.0044 0.0004 -0.0568 0.0214 0.8010 -0.0009 -0.3040 0.0143 0.0048 -0.0019 0.0141 0.0161 0.0061 ( 36.15%) 0.6013* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0026 -0.0225 0.0058 8. (1.98342) BD ( 1) C 5 - N 13 ( 33.48%) 0.5786* C 5 s( 21.81%)p 3.58( 78.02%)d 0.01( 0.17%) -0.0003 -0.4662 0.0279 -0.0027 -0.7089 -0.0342 -0.4494 -0.0216 -0.2719 -0.0098 -0.0291 -0.0177 -0.0112 -0.0137 0.0147 ( 66.52%) 0.8156* N 13 s( 24.81%)p 3.03( 75.16%)d 0.00( 0.03%) 0.0000 -0.4981 0.0005 0.0002 0.6895 -0.0027 0.4372 -0.0017 0.2916 0.0028 -0.0130 -0.0067 -0.0043 -0.0061 0.0065 9. (1.99216) BD ( 1) C 6 - H 10 ( 63.90%) 0.7994* C 6 s( 25.94%)p 2.85( 74.01%)d 0.00( 0.05%) 0.0000 -0.5093 -0.0033 0.0005 0.0000 0.0010 -0.0023 -0.0230 0.8599 -0.0080 0.0000 0.0001 -0.0030 -0.0002 -0.0225 ( 36.10%) 0.6008* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0002 0.0045 -0.0228 10. (1.99116) BD ( 1) C 6 - H 11 ( 63.85%) 0.7990* C 6 s( 26.16%)p 2.82( 73.79%)d 0.00( 0.05%) 0.0000 0.5114 0.0044 -0.0004 -0.7221 0.0115 0.3513 0.0181 0.3041 -0.0144 -0.0115 -0.0132 0.0054 0.0122 -0.0061 ( 36.15%) 0.6013* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0182 -0.0135 -0.0058 11. (1.99116) BD ( 1) C 6 - H 12 ( 63.85%) 0.7990* C 6 s( 26.16%)p 2.82( 73.79%)d 0.00( 0.05%) 0.0000 0.5114 0.0044 -0.0004 0.6903 -0.0129 0.4102 0.0171 0.3042 -0.0144 0.0134 0.0127 0.0065 0.0102 -0.0061 ( 36.15%) 0.6013* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0170 -0.0150 -0.0058 12. (1.98342) BD ( 1) C 6 - N 13 ( 33.48%) 0.5786* C 6 s( 21.81%)p 3.58( 78.02%)d 0.01( 0.17%) 0.0003 0.4661 -0.0279 0.0027 0.0350 0.0017 -0.8385 -0.0404 0.2723 0.0099 -0.0027 0.0009 -0.0210 -0.0321 -0.0147 ( 66.52%) 0.8156* N 13 s( 24.80%)p 3.03( 75.17%)d 0.00( 0.03%) 0.0000 0.4980 -0.0004 -0.0002 -0.0340 0.0001 0.8156 -0.0032 -0.2920 -0.0028 -0.0012 0.0003 -0.0080 -0.0143 -0.0065 13. (1.98377) BD ( 1) N 13 - C 14 ( 66.00%) 0.8124* N 13 s( 25.59%)p 2.91( 74.38%)d 0.00( 0.03%) 0.0000 0.5058 -0.0015 0.0007 0.0003 0.0000 0.0001 0.0000 0.8624 0.0054 0.0000 0.0000 0.0000 0.0000 0.0184 ( 34.00%) 0.5831* C 14 s( 21.62%)p 3.62( 78.21%)d 0.01( 0.16%) 0.0003 0.4645 -0.0220 0.0036 -0.0004 0.0000 -0.0002 0.0000 -0.8835 -0.0394 0.0000 0.0000 0.0000 0.0000 0.0403 14. (1.98986) BD ( 1) C 14 - H 15 ( 63.30%) 0.7956* C 14 s( 26.13%)p 2.82( 73.82%)d 0.00( 0.05%) 0.0000 0.5112 0.0030 -0.0006 -0.7230 0.0138 0.3784 -0.0072 0.2674 0.0231 -0.0153 -0.0071 0.0037 0.0106 -0.0101 ( 36.70%) 0.6058* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 0.0173 -0.0091 -0.0114 15. (1.98986) BD ( 1) C 14 - H 16 ( 63.30%) 0.7956* C 14 s( 26.13%)p 2.82( 73.82%)d 0.00( 0.05%) 0.0000 -0.5112 -0.0030 0.0006 -0.0340 0.0006 0.8153 -0.0156 -0.2673 -0.0231 0.0015 -0.0003 0.0080 0.0185 0.0101 ( 36.70%) 0.6058* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 0.0008 -0.0196 0.0114 16. (1.98986) BD ( 1) C 14 - H 17 ( 63.30%) 0.7956* C 14 s( 26.13%)p 2.82( 73.82%)d 0.00( 0.05%) 0.0000 0.5112 0.0030 -0.0006 0.6893 -0.0132 0.4371 -0.0084 0.2668 0.0231 0.0168 0.0068 0.0043 0.0079 -0.0101 ( 36.70%) 0.6058* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 -0.0165 -0.0105 -0.0114 17. (1.99947) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99947) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99947) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99947) CR ( 1) N 13 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 21. (1.99945) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00319) RY*( 1) C 1 s( 0.00%)p 1.00( 91.40%)d 0.09( 8.60%) 0.0000 0.0000 0.0003 0.0000 -0.0100 -0.4442 -0.0191 -0.8463 -0.0001 -0.0044 0.1670 -0.0028 -0.0075 0.2409 -0.0012 23. (0.00319) RY*( 2) C 1 s( 0.14%)p99.99( 89.72%)d73.91( 10.14%) 0.0000 -0.0021 0.0370 0.0001 -0.0056 -0.2499 0.0031 0.1359 -0.0224 -0.9032 -0.0360 0.1927 -0.1009 0.0232 -0.2286 24. (0.00145) RY*( 3) C 1 s( 58.46%)p 0.68( 39.87%)d 0.03( 1.67%) 0.0000 -0.0029 0.7644 0.0145 -0.0419 0.5400 0.0219 -0.2823 0.0143 -0.1580 -0.0848 -0.0538 0.0281 0.0589 -0.0487 25. (0.00029) RY*( 4) C 1 s( 38.52%)p 1.50( 57.85%)d 0.09( 3.62%) 0.0000 0.0124 0.5909 0.1894 0.0280 -0.6376 -0.0147 0.3336 -0.0093 0.2441 -0.1159 -0.1017 0.0532 0.0804 -0.0562 26. (0.00001) RY*( 5) C 1 s( 2.19%)p 1.48( 3.25%)d43.08( 94.55%) 27. (0.00001) RY*( 6) C 1 s( 1.07%)p 4.03( 4.31%)d88.55( 94.63%) 28. (0.00001) RY*( 7) C 1 s( 0.25%)p 4.52( 1.15%)d99.99( 98.60%) 29. (0.00001) RY*( 8) C 1 s( 1.17%)p 4.92( 5.77%)d79.37( 93.06%) 30. (0.00001) RY*( 9) C 1 s( 0.72%)p 6.89( 4.97%)d99.99( 94.31%) 31. (0.00000) RY*(10) C 1 s( 97.41%)p 0.02( 2.10%)d 0.01( 0.49%) 32. (0.00047) RY*( 1) H 2 s( 99.64%)p 0.00( 0.36%) 0.0005 0.9982 0.0578 -0.0028 -0.0170 33. (0.00005) RY*( 2) H 2 s( 0.05%)p99.99( 99.95%) 34. (0.00005) RY*( 3) H 2 s( 0.08%)p99.99( 99.92%) 35. (0.00000) RY*( 4) H 2 s( 0.30%)p99.99( 99.70%) 36. (0.00047) RY*( 1) H 3 s( 99.64%)p 0.00( 0.36%) 0.0005 0.9982 0.0352 -0.0460 -0.0170 37. (0.00005) RY*( 2) H 3 s( 0.05%)p99.99( 99.95%) 38. (0.00005) RY*( 3) H 3 s( 0.08%)p99.99( 99.92%) 39. (0.00000) RY*( 4) H 3 s( 0.30%)p99.99( 99.70%) 40. (0.00046) RY*( 1) H 4 s( 99.68%)p 0.00( 0.32%) 0.0006 0.9984 0.0305 -0.0160 -0.0450 41. (0.00005) RY*( 2) H 4 s( 0.03%)p99.99( 99.97%) 42. (0.00006) RY*( 3) H 4 s( 0.01%)p 1.00( 99.99%) 43. (0.00000) RY*( 4) H 4 s( 0.34%)p99.99( 99.66%) 44. (0.00319) RY*( 1) C 5 s( 0.00%)p 1.00( 91.40%)d 0.09( 8.60%) 0.0000 0.0000 0.0004 0.0000 0.0116 0.5135 -0.0182 -0.8061 -0.0002 -0.0067 -0.1247 0.0028 -0.0074 0.2653 -0.0016 45. (0.00319) RY*( 2) C 5 s( 0.14%)p99.99( 89.72%)d73.97( 10.14%) 0.0000 -0.0021 0.0370 0.0001 0.0053 0.2360 0.0036 0.1580 -0.0224 -0.9033 0.0395 -0.1840 -0.1165 0.0162 -0.2284 46. (0.00145) RY*( 3) C 5 s( 58.45%)p 0.68( 39.88%)d 0.03( 1.67%) 0.0000 -0.0029 0.7644 0.0145 0.0399 -0.5148 0.0253 -0.3262 0.0143 -0.1577 0.0934 0.0511 0.0324 0.0441 -0.0487 47. (0.00029) RY*( 4) C 5 s( 38.53%)p 1.50( 57.84%)d 0.09( 3.63%) 0.0000 0.0124 0.5910 0.1894 -0.0267 0.6078 -0.0169 0.3854 -0.0093 0.2437 0.1277 0.0969 0.0614 0.0602 -0.0563 48. (0.00001) RY*( 5) C 5 s( 2.80%)p 0.70( 1.96%)d34.01( 95.24%) 49. (0.00001) RY*( 6) C 5 s( 0.92%)p 4.29( 3.96%)d99.99( 95.12%) 50. (0.00001) RY*( 7) C 5 s( 0.34%)p 4.47( 1.52%)d99.99( 98.14%) 51. (0.00001) RY*( 8) C 5 s( 0.64%)p11.07( 7.06%)d99.99( 92.30%) 52. (0.00001) RY*( 9) C 5 s( 0.71%)p 6.97( 4.95%)d99.99( 94.34%) 53. (0.00000) RY*(10) C 5 s( 97.41%)p 0.02( 2.10%)d 0.01( 0.49%) 54. (0.00319) RY*( 1) C 6 s( 0.00%)p 1.00( 91.39%)d 0.09( 8.61%) 0.0000 0.0000 0.0005 0.0000 0.0215 0.9550 0.0008 0.0363 -0.0003 -0.0114 -0.2922 0.0078 0.0031 0.0239 -0.0028 55. (0.00319) RY*( 2) C 6 s( 0.14%)p99.99( 89.72%)d74.05( 10.15%) 0.0000 -0.0021 0.0370 0.0001 0.0000 -0.0002 -0.0064 -0.2846 -0.0224 -0.9031 0.0001 -0.0092 0.2174 -0.0429 -0.2286 56. (0.00145) RY*( 3) C 6 s( 58.47%)p 0.68( 39.86%)d 0.03( 1.67%) 0.0000 -0.0029 0.7645 0.0145 0.0020 -0.0254 -0.0472 0.6087 0.0143 -0.1579 -0.0086 0.0025 -0.0606 -0.1030 -0.0487 57. (0.00029) RY*( 4) C 6 s( 38.51%)p 1.50( 57.87%)d 0.09( 3.62%) 0.0000 0.0124 0.5908 0.1893 -0.0013 0.0300 0.0316 -0.7191 -0.0093 0.2440 -0.0117 0.0048 -0.1147 -0.1406 -0.0562 58. (0.00001) RY*( 5) C 6 s( 0.02%)p99.99( 8.58%)d99.99( 91.40%) 59. (0.00001) RY*( 6) C 6 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 60. (0.00001) RY*( 7) C 6 s( 1.34%)p 4.01( 5.39%)d69.48( 93.27%) 61. (0.00001) RY*( 8) C 6 s( 3.37%)p 0.14( 0.48%)d28.50( 96.15%) 62. (0.00001) RY*( 9) C 6 s( 0.67%)p 7.38( 4.96%)d99.99( 94.37%) 63. (0.00000) RY*(10) C 6 s( 97.41%)p 0.02( 2.09%)d 0.01( 0.49%) 64. (0.00047) RY*( 1) H 7 s( 99.64%)p 0.00( 0.36%) 0.0005 0.9982 -0.0574 -0.0077 -0.0169 65. (0.00005) RY*( 2) H 7 s( 0.05%)p99.99( 99.95%) 66. (0.00005) RY*( 3) H 7 s( 0.08%)p99.99( 99.92%) 67. (0.00000) RY*( 4) H 7 s( 0.30%)p99.99( 99.70%) 68. (0.00046) RY*( 1) H 8 s( 99.68%)p 0.00( 0.32%) 0.0006 0.9984 -0.0291 -0.0185 -0.0450 69. (0.00005) RY*( 2) H 8 s( 0.03%)p99.99( 99.97%) 70. (0.00005) RY*( 3) H 8 s( 0.01%)p99.99( 99.99%) 71. (0.00000) RY*( 4) H 8 s( 0.34%)p99.99( 99.66%) 72. (0.00047) RY*( 1) H 9 s( 99.64%)p 0.00( 0.36%) 0.0005 0.9982 -0.0314 -0.0487 -0.0170 73. (0.00005) RY*( 2) H 9 s( 0.05%)p99.99( 99.95%) 74. (0.00005) RY*( 3) H 9 s( 0.08%)p99.99( 99.92%) 75. (0.00000) RY*( 4) H 9 s( 0.30%)p99.99( 99.70%) 76. (0.00046) RY*( 1) H 10 s( 99.68%)p 0.00( 0.32%) 0.0006 0.9984 -0.0013 0.0344 -0.0450 77. (0.00006) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 78. (0.00004) RY*( 3) H 10 s( 0.04%)p99.99( 99.96%) 79. (0.00000) RY*( 4) H 10 s( 0.34%)p99.99( 99.66%) 80. (0.00047) RY*( 1) H 11 s( 99.64%)p 0.00( 0.36%) 0.0005 0.9982 -0.0266 0.0514 -0.0169 81. (0.00005) RY*( 2) H 11 s( 0.05%)p99.99( 99.95%) 82. (0.00005) RY*( 3) H 11 s( 0.08%)p99.99( 99.92%) 83. (0.00000) RY*( 4) H 11 s( 0.30%)p99.99( 99.70%) 84. (0.00047) RY*( 1) H 12 s( 99.64%)p 0.00( 0.36%) 0.0005 0.9982 0.0222 0.0535 -0.0170 85. (0.00005) RY*( 2) H 12 s( 0.05%)p99.99( 99.95%) 86. (0.00005) RY*( 3) H 12 s( 0.08%)p99.99( 99.92%) 87. (0.00000) RY*( 4) H 12 s( 0.30%)p99.99( 99.70%) 88. (0.00072) RY*( 1) N 13 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 0.0000 0.0000 0.0004 0.0000 -0.0026 0.0330 0.0000 0.0005 0.0000 0.0003 0.3617 -0.9307 -0.0156 -0.0397 0.0004 89. (0.00072) RY*( 2) N 13 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0005 -0.0026 0.0332 0.0000 0.0003 0.0388 0.0153 -0.9307 0.3620 0.0001 90. (0.00065) RY*( 3) N 13 s( 51.16%)p 0.45( 23.16%)d 0.50( 25.68%) 0.0000 0.0015 0.7152 -0.0085 0.0000 -0.0006 0.0000 0.0005 0.0082 0.4812 -0.0021 -0.0006 0.0005 0.0008 -0.5068 91. (0.00063) RY*( 4) N 13 s( 0.00%)p 1.00( 7.11%)d13.07( 92.89%) 0.0000 0.0000 0.0014 0.0000 0.0202 0.2645 0.0020 0.0269 0.0000 0.0010 0.8942 0.3572 0.0356 -0.0213 -0.0014 92. (0.00063) RY*( 5) N 13 s( 0.00%)p 1.00( 7.14%)d13.01( 92.86%) 0.0000 0.0000 0.0008 -0.0001 0.0020 0.0270 -0.0202 -0.2650 0.0000 0.0006 -0.0217 0.0365 -0.3574 -0.8939 -0.0004 93. (0.00055) RY*( 6) N 13 s( 45.34%)p 0.17( 7.83%)d 1.03( 46.84%) 0.0000 0.0009 0.6732 0.0114 0.0000 0.0000 0.0000 0.0003 -0.0122 -0.2795 0.0001 0.0005 0.0001 0.0000 0.6844 94. (0.00027) RY*( 7) N 13 s( 3.55%)p19.47( 69.02%)d 7.74( 27.43%) 0.0000 -0.0012 0.1877 0.0151 0.0000 -0.0012 0.0000 0.0001 0.0174 -0.8306 0.0002 -0.0003 -0.0004 -0.0001 -0.5238 95. (0.00019) RY*( 8) N 13 s( 0.00%)p 1.00( 92.82%)d 0.08( 7.18%) 0.0000 0.0000 0.0002 0.0000 -0.0015 0.9634 0.0000 0.0071 0.0000 -0.0010 -0.2576 -0.0672 -0.0002 0.0305 -0.0006 96. (0.00019) RY*( 9) N 13 s( 0.00%)p 1.00( 92.79%)d 0.08( 7.21%) 0.0000 0.0000 0.0004 0.0000 0.0000 0.0071 0.0015 -0.9633 0.0000 -0.0001 0.0305 -0.0006 0.0673 0.2581 -0.0001 97. (0.00000) RY*(10) N 13 s( 99.96%)p 0.00( 0.04%)d 0.00( 0.00%) 98. (0.00332) RY*( 1) C 14 s( 0.00%)p 1.00( 89.14%)d 0.12( 10.86%) 0.0000 0.0000 0.0000 0.0000 0.0233 0.9438 0.0000 0.0011 0.0000 -0.0004 -0.0939 -0.3157 -0.0003 0.0115 0.0002 99. (0.00332) RY*( 2) C 14 s( 0.00%)p 1.00( 89.13%)d 0.12( 10.87%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0011 0.0233 0.9438 0.0000 -0.0002 -0.0118 0.0004 -0.3158 -0.0938 0.0001 100. (0.00146) RY*( 3) C 14 s( 64.31%)p 0.52( 33.75%)d 0.03( 1.94%) 0.0000 -0.0059 0.8017 0.0166 0.0000 0.0003 0.0000 0.0002 -0.0424 0.5794 0.0000 0.0001 0.0000 0.0000 0.1393 101. (0.00030) RY*( 4) C 14 s( 33.27%)p 1.90( 63.36%)d 0.10( 3.37%) 0.0000 0.0159 0.5407 0.2000 0.0000 -0.0003 0.0000 -0.0001 0.0395 -0.7950 0.0000 0.0001 0.0000 0.0000 0.1836 102. (0.00002) RY*( 5) C 14 s( 0.00%)p 1.00( 1.04%)d94.74( 98.96%) 103. (0.00002) RY*( 6) C 14 s( 0.00%)p 1.00( 9.88%)d 9.12( 90.12%) 104. (0.00002) RY*( 7) C 14 s( 0.00%)p 1.00( 10.07%)d 8.93( 89.93%) 105. (0.00002) RY*( 8) C 14 s( 0.00%)p 1.00( 0.85%)d99.99( 99.15%) 106. (0.00002) RY*( 9) C 14 s( 6.91%)p 0.06( 0.41%)d13.41( 92.68%) 107. (0.00000) RY*(10) C 14 s( 95.50%)p 0.03( 2.69%)d 0.02( 1.82%) 108. (0.00055) RY*( 1) H 15 s( 99.71%)p 0.00( 0.29%) 0.0005 0.9986 -0.0392 0.0205 0.0307 109. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 4) H 15 s( 0.34%)p99.99( 99.66%) 112. (0.00055) RY*( 1) H 16 s( 99.71%)p 0.00( 0.29%) 0.0005 0.9986 0.0018 -0.0442 0.0306 113. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 114. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 16 s( 0.34%)p99.99( 99.66%) 116. (0.00055) RY*( 1) H 17 s( 99.71%)p 0.00( 0.29%) 0.0005 0.9986 0.0374 0.0237 0.0306 117. (0.00006) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 118. (0.00005) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 17 s( 0.34%)p99.99( 99.66%) 120. (0.00436) BD*( 1) C 1 - H 2 ( 36.15%) 0.6013* C 1 s( 26.16%)p 2.82( 73.79%)d 0.00( 0.05%) 0.0000 -0.5114 -0.0044 0.0004 -0.6653 -0.0099 -0.4499 0.0190 -0.3037 0.0143 -0.0164 -0.0112 -0.0087 -0.0039 0.0061 ( 63.85%) -0.7990* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0208 0.0090 0.0058 121. (0.00436) BD*( 1) C 1 - H 3 ( 36.15%) 0.6013* C 1 s( 26.16%)p 2.82( 73.79%)d 0.00( 0.05%) 0.0000 0.5114 0.0044 -0.0004 0.0103 0.0212 -0.8028 0.0027 0.3044 -0.0144 0.0021 -0.0007 -0.0142 -0.0167 -0.0061 ( 63.85%) -0.7990* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0045 0.0222 -0.0058 122. (0.00461) BD*( 1) C 1 - H 4 ( 36.10%) 0.6008* C 1 s( 25.94%)p 2.85( 74.01%)d 0.00( 0.05%) 0.0000 0.5093 0.0032 -0.0005 0.0017 0.0204 -0.0014 -0.0106 -0.8599 0.0080 0.0002 0.0026 -0.0014 -0.0001 0.0225 ( 63.90%) -0.7994* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0040 0.0021 0.0228 123. (0.01930) BD*( 1) C 1 - N 13 ( 66.52%) 0.8156* C 1 s( 21.81%)p 3.58( 78.02%)d 0.01( 0.17%) 0.0003 0.4661 -0.0279 0.0027 -0.7436 -0.0358 0.3890 0.0187 0.2724 0.0099 -0.0264 -0.0186 0.0098 0.0184 -0.0147 ( 33.48%) -0.5786* N 13 s( 24.80%)p 3.03( 75.16%)d 0.00( 0.03%) 0.0000 0.4980 -0.0005 -0.0002 0.7232 -0.0028 -0.3784 0.0015 -0.2922 -0.0028 -0.0118 -0.0071 0.0037 0.0082 -0.0065 124. (0.00436) BD*( 1) C 5 - H 7 ( 36.15%) 0.6013* C 5 s( 26.16%)p 2.82( 73.79%)d 0.00( 0.05%) 0.0000 -0.5114 -0.0044 0.0004 0.7002 0.0083 -0.3928 0.0197 -0.3045 0.0143 0.0155 0.0120 -0.0078 -0.0065 0.0061 ( 63.85%) -0.7990* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0214 0.0072 0.0058 125. (0.00461) BD*( 1) C 5 - H 8 ( 36.10%) 0.6008* C 5 s( 25.94%)p 2.85( 74.01%)d 0.00( 0.05%) 0.0000 0.5093 0.0033 -0.0005 -0.0024 -0.0194 -0.0012 -0.0123 -0.8599 0.0080 -0.0002 -0.0025 -0.0016 -0.0001 0.0225 ( 63.90%) -0.7994* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0038 0.0024 0.0228 126. (0.00437) BD*( 1) C 5 - H 9 ( 36.15%) 0.6013* C 5 s( 26.16%)p 2.82( 73.79%)d 0.00( 0.05%) 0.0000 0.5114 0.0044 -0.0004 0.0568 -0.0214 -0.8010 0.0009 0.3040 -0.0143 -0.0048 0.0019 -0.0141 -0.0161 -0.0061 ( 63.85%) -0.7990* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0026 0.0225 -0.0058 127. (0.01929) BD*( 1) C 5 - N 13 ( 66.52%) 0.8156* C 5 s( 21.81%)p 3.58( 78.02%)d 0.01( 0.17%) -0.0003 -0.4662 0.0279 -0.0027 -0.7089 -0.0342 -0.4494 -0.0216 -0.2719 -0.0098 -0.0291 -0.0177 -0.0112 -0.0137 0.0147 ( 33.48%) -0.5786* N 13 s( 24.81%)p 3.03( 75.16%)d 0.00( 0.03%) 0.0000 -0.4981 0.0005 0.0002 0.6895 -0.0027 0.4372 -0.0017 0.2916 0.0028 -0.0130 -0.0067 -0.0043 -0.0061 0.0065 128. (0.00461) BD*( 1) C 6 - H 10 ( 36.10%) 0.6008* C 6 s( 25.94%)p 2.85( 74.01%)d 0.00( 0.05%) 0.0000 0.5093 0.0033 -0.0005 0.0000 -0.0010 0.0023 0.0230 -0.8599 0.0080 0.0000 -0.0001 0.0030 0.0002 0.0225 ( 63.90%) -0.7994* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0002 -0.0045 0.0228 129. (0.00437) BD*( 1) C 6 - H 11 ( 36.15%) 0.6013* C 6 s( 26.16%)p 2.82( 73.79%)d 0.00( 0.05%) 0.0000 -0.5114 -0.0044 0.0004 0.7221 -0.0115 -0.3513 -0.0181 -0.3041 0.0144 0.0115 0.0132 -0.0054 -0.0122 0.0061 ( 63.85%) -0.7990* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0182 0.0135 0.0058 130. (0.00437) BD*( 1) C 6 - H 12 ( 36.15%) 0.6013* C 6 s( 26.16%)p 2.82( 73.79%)d 0.00( 0.05%) 0.0000 -0.5114 -0.0044 0.0004 -0.6903 0.0129 -0.4102 -0.0171 -0.3042 0.0144 -0.0134 -0.0127 -0.0065 -0.0102 0.0061 ( 63.85%) -0.7990* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0170 0.0150 0.0058 131. (0.01929) BD*( 1) C 6 - N 13 ( 66.52%) 0.8156* C 6 s( 21.81%)p 3.58( 78.02%)d 0.01( 0.17%) 0.0003 0.4661 -0.0279 0.0027 0.0350 0.0017 -0.8385 -0.0404 0.2723 0.0099 -0.0027 0.0009 -0.0210 -0.0321 -0.0147 ( 33.48%) -0.5786* N 13 s( 24.80%)p 3.03( 75.17%)d 0.00( 0.03%) 0.0000 0.4980 -0.0004 -0.0002 -0.0340 0.0001 0.8156 -0.0032 -0.2920 -0.0028 -0.0012 0.0003 -0.0080 -0.0143 -0.0065 132. (0.01590) BD*( 1) N 13 - C 14 ( 34.00%) 0.5831* N 13 s( 25.59%)p 2.91( 74.38%)d 0.00( 0.03%) 0.0000 -0.5058 0.0015 -0.0007 -0.0003 0.0000 -0.0001 0.0000 -0.8624 -0.0054 0.0000 0.0000 0.0000 0.0000 -0.0184 ( 66.00%) -0.8124* C 14 s( 21.62%)p 3.62( 78.21%)d 0.01( 0.16%) -0.0003 -0.4645 0.0220 -0.0036 0.0004 0.0000 0.0002 0.0000 0.8835 0.0394 0.0000 0.0000 0.0000 0.0000 -0.0403 133. (0.00569) BD*( 1) C 14 - H 15 ( 36.70%) 0.6058* C 14 s( 26.13%)p 2.82( 73.82%)d 0.00( 0.05%) 0.0000 -0.5112 -0.0030 0.0006 0.7230 -0.0138 -0.3784 0.0072 -0.2674 -0.0231 0.0153 0.0071 -0.0037 -0.0106 0.0101 ( 63.30%) -0.7956* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 -0.0173 0.0091 0.0114 134. (0.00569) BD*( 1) C 14 - H 16 ( 36.70%) 0.6058* C 14 s( 26.13%)p 2.82( 73.82%)d 0.00( 0.05%) 0.0000 0.5112 0.0030 -0.0006 0.0340 -0.0006 -0.8153 0.0156 0.2673 0.0231 -0.0015 0.0003 -0.0080 -0.0185 -0.0101 ( 63.30%) -0.7956* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0007 -0.0008 0.0196 -0.0114 135. (0.00569) BD*( 1) C 14 - H 17 ( 36.70%) 0.6058* C 14 s( 26.13%)p 2.82( 73.82%)d 0.00( 0.05%) 0.0000 -0.5112 -0.0030 0.0006 -0.6893 0.0132 -0.4371 0.0084 -0.2668 -0.0231 -0.0168 -0.0068 -0.0043 -0.0079 0.0101 ( 63.30%) -0.7956* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0007 0.0165 0.0105 0.0114 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 ======================================================================================== 4. BD ( 1) C 1 - N 13 71.7 152.4 -- -- -- 109.9 332.4 1.6 8. BD ( 1) C 5 - N 13 71.7 32.4 -- -- -- 109.9 212.4 1.6 12. BD ( 1) C 6 - N 13 71.7 272.4 -- -- -- 109.9 92.4 1.6 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 /127. BD*( 1) C 5 - N 13 2.64 0.75 0.040 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 6 - N 13 2.63 0.75 0.040 3. BD ( 1) C 1 - H 4 /132. BD*( 1) N 13 - C 14 2.35 0.80 0.039 4. BD ( 1) C 1 - N 13 / 44. RY*( 1) C 5 1.00 1.58 0.036 4. BD ( 1) C 1 - N 13 / 54. RY*( 1) C 6 1.01 1.59 0.036 4. BD ( 1) C 1 - N 13 / 98. RY*( 1) C 14 1.08 1.63 0.038 4. BD ( 1) C 1 - N 13 /124. BD*( 1) C 5 - H 7 1.09 1.15 0.032 4. BD ( 1) C 1 - N 13 /127. BD*( 1) C 5 - N 13 0.67 0.96 0.023 4. BD ( 1) C 1 - N 13 /129. BD*( 1) C 6 - H 11 1.09 1.15 0.032 4. BD ( 1) C 1 - N 13 /131. BD*( 1) C 6 - N 13 0.67 0.96 0.023 4. BD ( 1) C 1 - N 13 /132. BD*( 1) N 13 - C 14 0.90 1.01 0.027 4. BD ( 1) C 1 - N 13 /133. BD*( 1) C 14 - H 15 1.43 1.22 0.037 5. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 13 2.64 0.75 0.040 6. BD ( 1) C 5 - H 8 /132. BD*( 1) N 13 - C 14 2.35 0.80 0.039 7. BD ( 1) C 5 - H 9 /131. BD*( 1) C 6 - N 13 2.63 0.75 0.040 8. BD ( 1) C 5 - N 13 / 22. RY*( 1) C 1 1.00 1.58 0.036 8. BD ( 1) C 5 - N 13 / 54. RY*( 1) C 6 0.98 1.59 0.035 8. BD ( 1) C 5 - N 13 / 98. RY*( 1) C 14 0.98 1.63 0.036 8. BD ( 1) C 5 - N 13 /120. BD*( 1) C 1 - H 2 1.08 1.15 0.032 8. BD ( 1) C 5 - N 13 /123. BD*( 1) C 1 - N 13 0.67 0.96 0.023 8. BD ( 1) C 5 - N 13 /130. BD*( 1) C 6 - H 12 1.09 1.15 0.032 8. BD ( 1) C 5 - N 13 /131. BD*( 1) C 6 - N 13 0.67 0.96 0.023 8. BD ( 1) C 5 - N 13 /132. BD*( 1) N 13 - C 14 0.90 1.01 0.027 8. BD ( 1) C 5 - N 13 /135. BD*( 1) C 14 - H 17 1.43 1.22 0.037 9. BD ( 1) C 6 - H 10 /132. BD*( 1) N 13 - C 14 2.35 0.80 0.039 10. BD ( 1) C 6 - H 11 /123. BD*( 1) C 1 - N 13 2.63 0.75 0.040 11. BD ( 1) C 6 - H 12 /127. BD*( 1) C 5 - N 13 2.63 0.75 0.040 12. BD ( 1) C 6 - N 13 / 22. RY*( 1) C 1 0.99 1.58 0.035 12. BD ( 1) C 6 - N 13 / 44. RY*( 1) C 5 0.99 1.58 0.035 12. BD ( 1) C 6 - N 13 / 99. RY*( 2) C 14 1.37 1.63 0.042 12. BD ( 1) C 6 - N 13 /121. BD*( 1) C 1 - H 3 1.09 1.15 0.032 12. BD ( 1) C 6 - N 13 /123. BD*( 1) C 1 - N 13 0.67 0.96 0.023 12. BD ( 1) C 6 - N 13 /126. BD*( 1) C 5 - H 9 1.09 1.15 0.032 12. BD ( 1) C 6 - N 13 /127. BD*( 1) C 5 - N 13 0.67 0.96 0.023 12. BD ( 1) C 6 - N 13 /132. BD*( 1) N 13 - C 14 0.90 1.01 0.027 12. BD ( 1) C 6 - N 13 /134. BD*( 1) C 14 - H 16 1.43 1.22 0.037 13. BD ( 1) N 13 - C 14 / 23. RY*( 2) C 1 1.40 1.64 0.043 13. BD ( 1) N 13 - C 14 / 45. RY*( 2) C 5 1.40 1.64 0.043 13. BD ( 1) N 13 - C 14 / 55. RY*( 2) C 6 1.40 1.64 0.043 13. BD ( 1) N 13 - C 14 /122. BD*( 1) C 1 - H 4 1.13 1.18 0.033 13. BD ( 1) N 13 - C 14 /123. BD*( 1) C 1 - N 13 0.88 0.99 0.026 13. BD ( 1) N 13 - C 14 /125. BD*( 1) C 5 - H 8 1.13 1.18 0.033 13. BD ( 1) N 13 - C 14 /127. BD*( 1) C 5 - N 13 0.88 0.99 0.026 13. BD ( 1) N 13 - C 14 /128. BD*( 1) C 6 - H 10 1.13 1.18 0.033 13. BD ( 1) N 13 - C 14 /131. BD*( 1) C 6 - N 13 0.88 0.99 0.026 14. BD ( 1) C 14 - H 15 /123. BD*( 1) C 1 - N 13 2.97 0.77 0.043 15. BD ( 1) C 14 - H 16 /131. BD*( 1) C 6 - N 13 2.97 0.77 0.043 16. BD ( 1) C 14 - H 17 /127. BD*( 1) C 5 - N 13 2.97 0.77 0.043 17. CR ( 1) C 1 / 32. RY*( 1) H 2 0.52 10.79 0.067 17. CR ( 1) C 1 / 36. RY*( 1) H 3 0.52 10.79 0.067 17. CR ( 1) C 1 / 40. RY*( 1) H 4 0.51 10.78 0.066 17. CR ( 1) C 1 / 95. RY*( 8) N 13 0.57 11.12 0.071 18. CR ( 1) C 5 / 64. RY*( 1) H 7 0.52 10.79 0.067 18. CR ( 1) C 5 / 68. RY*( 1) H 8 0.51 10.78 0.066 18. CR ( 1) C 5 / 72. RY*( 1) H 9 0.52 10.79 0.067 18. CR ( 1) C 5 / 95. RY*( 8) N 13 0.53 11.12 0.068 19. CR ( 1) C 6 / 76. RY*( 1) H 10 0.51 10.78 0.066 19. CR ( 1) C 6 / 80. RY*( 1) H 11 0.52 10.79 0.067 19. CR ( 1) C 6 / 84. RY*( 1) H 12 0.52 10.79 0.067 19. CR ( 1) C 6 / 96. RY*( 9) N 13 0.73 11.12 0.081 20. CR ( 1) N 13 / 24. RY*( 3) C 1 0.86 15.35 0.102 20. CR ( 1) N 13 / 46. RY*( 3) C 5 0.86 15.35 0.102 20. CR ( 1) N 13 / 56. RY*( 3) C 6 0.86 15.35 0.102 20. CR ( 1) N 13 /100. RY*( 3) C 14 0.80 15.44 0.099 21. CR ( 1) C 14 / 94. RY*( 7) N 13 0.90 11.34 0.090 21. CR ( 1) C 14 /108. RY*( 1) H 15 0.52 10.74 0.067 21. CR ( 1) C 14 /112. RY*( 1) H 16 0.52 10.74 0.067 21. CR ( 1) C 14 /116. RY*( 1) H 17 0.52 10.74 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99116 -0.70201 127(v) 2. BD ( 1) C 1 - H 3 1.99116 -0.70201 131(v) 3. BD ( 1) C 1 - H 4 1.99216 -0.70007 132(v) 4. BD ( 1) C 1 - N 13 1.98342 -0.90889 133(v),129(v),124(v),98(v) 54(v),44(v),132(g),131(g) 127(g) 5. BD ( 1) C 5 - H 7 1.99116 -0.70200 123(v) 6. BD ( 1) C 5 - H 8 1.99216 -0.70006 132(v) 7. BD ( 1) C 5 - H 9 1.99116 -0.70200 131(v) 8. BD ( 1) C 5 - N 13 1.98342 -0.90894 135(v),130(v),120(v),22(v) 98(v),54(v),132(g),131(g) 123(g) 9. BD ( 1) C 6 - H 10 1.99216 -0.70005 132(v) 10. BD ( 1) C 6 - H 11 1.99116 -0.70201 123(v) 11. BD ( 1) C 6 - H 12 1.99116 -0.70200 127(v) 12. BD ( 1) C 6 - N 13 1.98342 -0.90889 134(v),99(v),126(v),121(v) 22(v),44(v),132(g),127(g) 123(g) 13. BD ( 1) N 13 - C 14 1.98377 -0.93357 45(v),23(v),55(v),128(v) 122(v),125(v),131(g),123(g) 127(g) 14. BD ( 1) C 14 - H 15 1.98986 -0.71512 123(v) 15. BD ( 1) C 14 - H 16 1.98986 -0.71511 131(v) 16. BD ( 1) C 14 - H 17 1.98986 -0.71512 127(v) 17. CR ( 1) C 1 1.99947 -10.30441 95(v),32(v),36(v),40(v) 18. CR ( 1) C 5 1.99947 -10.30441 95(v),64(v),72(v),68(v) 19. CR ( 1) C 6 1.99947 -10.30441 96(v),80(v),84(v),76(v) 20. CR ( 1) N 13 1.99947 -14.48025 46(v),24(v),56(v),100(v) 21. CR ( 1) C 14 1.99945 -10.27460 94(v),108(v),112(v),116(v) 22. RY*( 1) C 1 0.00319 0.67603 23. RY*( 2) C 1 0.00319 0.70853 24. RY*( 3) C 1 0.00145 0.86558 25. RY*( 4) C 1 0.00029 0.86029 26. RY*( 5) C 1 0.00001 2.00084 27. RY*( 6) C 1 0.00001 1.88439 28. RY*( 7) C 1 0.00001 1.95362 29. RY*( 8) C 1 0.00001 2.00037 30. RY*( 9) C 1 0.00001 2.14008 31. RY*( 10) C 1 0.00000 3.91472 32. RY*( 1) H 2 0.00047 0.48256 33. RY*( 2) H 2 0.00005 2.13430 34. RY*( 3) H 2 0.00005 2.14672 35. RY*( 4) H 2 0.00000 2.73499 36. RY*( 1) H 3 0.00047 0.48252 37. RY*( 2) H 3 0.00005 2.13434 38. RY*( 3) H 3 0.00005 2.14672 39. RY*( 4) H 3 0.00000 2.73500 40. RY*( 1) H 4 0.00046 0.47538 41. RY*( 2) H 4 0.00005 2.14063 42. RY*( 3) H 4 0.00006 2.14924 43. RY*( 4) H 4 0.00000 2.73475 44. RY*( 1) C 5 0.00319 0.67606 45. RY*( 2) C 5 0.00319 0.70851 46. RY*( 3) C 5 0.00145 0.86549 47. RY*( 4) C 5 0.00029 0.86041 48. RY*( 5) C 5 0.00001 2.00517 49. RY*( 6) C 5 0.00001 1.88855 50. RY*( 7) C 5 0.00001 1.94641 51. RY*( 8) C 5 0.00001 1.99856 52. RY*( 9) C 5 0.00001 2.14059 53. RY*( 10) C 5 0.00000 3.91469 54. RY*( 1) C 6 0.00319 0.67614 55. RY*( 2) C 6 0.00319 0.70861 56. RY*( 3) C 6 0.00145 0.86580 57. RY*( 4) C 6 0.00029 0.86012 58. RY*( 5) C 6 0.00001 1.99759 59. RY*( 6) C 6 0.00001 1.97765 60. RY*( 7) C 6 0.00001 1.86149 61. RY*( 8) C 6 0.00001 2.00083 62. RY*( 9) C 6 0.00001 2.14160 63. RY*( 10) C 6 0.00000 3.91483 64. RY*( 1) H 7 0.00047 0.48256 65. RY*( 2) H 7 0.00005 2.13433 66. RY*( 3) H 7 0.00005 2.14670 67. RY*( 4) H 7 0.00000 2.73499 68. RY*( 1) H 8 0.00046 0.47539 69. RY*( 2) H 8 0.00005 2.14165 70. RY*( 3) H 8 0.00005 2.14821 71. RY*( 4) H 8 0.00000 2.73471 72. RY*( 1) H 9 0.00047 0.48252 73. RY*( 2) H 9 0.00005 2.13430 74. RY*( 3) H 9 0.00005 2.14675 75. RY*( 4) H 9 0.00000 2.73502 76. RY*( 1) H 10 0.00046 0.47540 77. RY*( 2) H 10 0.00006 2.15212 78. RY*( 3) H 10 0.00004 2.13777 79. RY*( 4) H 10 0.00000 2.73467 80. RY*( 1) H 11 0.00047 0.48254 81. RY*( 2) H 11 0.00005 2.13433 82. RY*( 3) H 11 0.00005 2.14674 83. RY*( 4) H 11 0.00000 2.73498 84. RY*( 1) H 12 0.00047 0.48257 85. RY*( 2) H 12 0.00005 2.13435 86. RY*( 3) H 12 0.00005 2.14669 87. RY*( 4) H 12 0.00000 2.73497 88. RY*( 1) N 13 0.00072 1.73117 89. RY*( 2) N 13 0.00072 1.73110 90. RY*( 3) N 13 0.00065 1.58144 91. RY*( 4) N 13 0.00063 2.08024 92. RY*( 5) N 13 0.00063 2.08006 93. RY*( 6) N 13 0.00055 1.87847 94. RY*( 7) N 13 0.00027 1.06474 95. RY*( 8) N 13 0.00019 0.81935 96. RY*( 9) N 13 0.00019 0.81955 97. RY*( 10) N 13 0.00000 3.82354 98. RY*( 1) C 14 0.00332 0.72331 99. RY*( 2) C 14 0.00332 0.72339 100. RY*( 3) C 14 0.00146 0.96449 101. RY*( 4) C 14 0.00030 0.83890 102. RY*( 5) C 14 0.00002 2.17349 103. RY*( 6) C 14 0.00002 1.89421 104. RY*( 7) C 14 0.00002 1.90317 105. RY*( 8) C 14 0.00002 2.16439 106. RY*( 9) C 14 0.00002 2.15779 107. RY*( 10) C 14 0.00000 3.85241 108. RY*( 1) H 15 0.00055 0.46600 109. RY*( 2) H 15 0.00006 2.19347 110. RY*( 3) H 15 0.00005 2.18948 111. RY*( 4) H 15 0.00000 2.81095 112. RY*( 1) H 16 0.00055 0.46598 113. RY*( 2) H 16 0.00006 2.19348 114. RY*( 3) H 16 0.00005 2.18950 115. RY*( 4) H 16 0.00000 2.81094 116. RY*( 1) H 17 0.00055 0.46601 117. RY*( 2) H 17 0.00006 2.19347 118. RY*( 3) H 17 0.00005 2.18948 119. RY*( 4) H 17 0.00000 2.81094 120. BD*( 1) C 1 - H 2 0.00436 0.23937 121. BD*( 1) C 1 - H 3 0.00436 0.23939 122. BD*( 1) C 1 - H 4 0.00461 0.24215 123. BD*( 1) C 1 - N 13 0.01930 0.05253 124. BD*( 1) C 5 - H 7 0.00436 0.23936 125. BD*( 1) C 5 - H 8 0.00461 0.24213 126. BD*( 1) C 5 - H 9 0.00437 0.23939 127. BD*( 1) C 5 - N 13 0.01929 0.05257 128. BD*( 1) C 6 - H 10 0.00461 0.24211 129. BD*( 1) C 6 - H 11 0.00437 0.23939 130. BD*( 1) C 6 - H 12 0.00437 0.23937 131. BD*( 1) C 6 - N 13 0.01929 0.05255 132. BD*( 1) N 13 - C 14 0.01590 0.10057 133. BD*( 1) C 14 - H 15 0.00569 0.30936 134. BD*( 1) C 14 - H 16 0.00569 0.30937 135. BD*( 1) C 14 - H 17 0.00569 0.30936 ------------------------------- Total Lewis 41.82440 ( 99.5819%) Valence non-Lewis 0.13086 ( 0.3116%) Rydberg non-Lewis 0.04475 ( 0.1065%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021747356 -0.002948285 0.005085637 2 1 0.009482559 -0.013733511 -0.000016501 3 1 0.009482469 0.006890460 0.011876709 4 1 0.009112507 0.006853699 -0.011885859 5 6 0.005020451 -0.021500801 0.004631586 6 6 0.005020476 0.006759060 0.020920680 7 1 -0.016196081 0.004042511 0.000434071 8 1 0.002935239 0.011130595 -0.011794714 9 1 0.003373989 0.011125026 0.011977740 10 1 0.002951367 0.004622134 -0.015550900 11 1 -0.016188403 -0.002386541 -0.003274283 12 1 0.003384940 -0.015947623 -0.003608451 13 7 -0.004267828 -0.006417295 0.011213449 14 6 0.003040193 0.004579398 -0.007975887 15 1 0.014624154 0.000149248 -0.000256410 16 1 -0.005010974 -0.006956950 -0.011851621 17 1 -0.005017703 0.013738876 0.000074755 ------------------------------------------------------------------- Cartesian Forces: Max 0.021747356 RMS 0.009834290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024313842 RMS 0.007044919 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00766 0.04327 Eigenvalues --- 0.05106 0.05109 0.05532 0.05532 0.05532 Eigenvalues --- 0.05544 0.05544 0.05544 0.06065 0.06065 Eigenvalues --- 0.14440 0.14442 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.30945 Eigenvalues --- 0.30948 0.30949 0.31903 0.31905 0.31906 Eigenvalues --- 0.31926 0.31926 0.31926 0.31927 0.31927 Eigenvalues --- 0.31927 0.35740 0.37230 0.37230 0.37230 RFO step: Lambda=-1.35953823D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04620283 RMS(Int)= 0.00060912 Iteration 2 RMS(Cart)= 0.00045175 RMS(Int)= 0.00026091 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00026091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10978 -0.01618 0.00000 -0.04860 -0.04860 2.06119 R2 2.10977 -0.01617 0.00000 -0.04858 -0.04858 2.06119 R3 2.11015 -0.01605 0.00000 -0.04823 -0.04823 2.06192 R4 2.86117 -0.00633 0.00000 -0.01960 -0.01960 2.84158 R5 2.10980 -0.01618 0.00000 -0.04862 -0.04862 2.06118 R6 2.11018 -0.01606 0.00000 -0.04827 -0.04827 2.06191 R7 2.10979 -0.01617 0.00000 -0.04859 -0.04859 2.06120 R8 2.86109 -0.00632 0.00000 -0.01957 -0.01957 2.84152 R9 2.11021 -0.01607 0.00000 -0.04830 -0.04830 2.06191 R10 2.10978 -0.01618 0.00000 -0.04860 -0.04860 2.06119 R11 2.10980 -0.01618 0.00000 -0.04862 -0.04862 2.06118 R12 2.86112 -0.00631 0.00000 -0.01952 -0.01952 2.84160 R13 2.77790 0.02431 0.00000 0.06554 0.06554 2.84343 R14 2.02201 0.01463 0.00000 0.03790 0.03790 2.05991 R15 2.02201 0.01463 0.00000 0.03790 0.03790 2.05991 R16 2.02201 0.01463 0.00000 0.03790 0.03790 2.05991 A1 1.89552 0.00433 0.00000 0.02422 0.02386 1.91939 A2 1.89274 0.00413 0.00000 0.02415 0.02390 1.91664 A3 1.92626 -0.00429 0.00000 -0.02491 -0.02521 1.90105 A4 1.89274 0.00413 0.00000 0.02414 0.02388 1.91663 A5 1.92627 -0.00430 0.00000 -0.02494 -0.02524 1.90104 A6 1.92939 -0.00358 0.00000 -0.02023 -0.02048 1.90891 A7 1.89275 0.00413 0.00000 0.02413 0.02387 1.91663 A8 1.89538 0.00435 0.00000 0.02432 0.02396 1.91935 A9 1.92634 -0.00431 0.00000 -0.02500 -0.02530 1.90104 A10 1.89272 0.00413 0.00000 0.02416 0.02390 1.91663 A11 1.92932 -0.00357 0.00000 -0.02017 -0.02043 1.90890 A12 1.92639 -0.00431 0.00000 -0.02499 -0.02529 1.90110 A13 1.89283 0.00412 0.00000 0.02408 0.02382 1.91665 A14 1.89272 0.00413 0.00000 0.02414 0.02389 1.91661 A15 1.92932 -0.00357 0.00000 -0.02020 -0.02045 1.90887 A16 1.89551 0.00433 0.00000 0.02423 0.02387 1.91939 A17 1.92628 -0.00428 0.00000 -0.02487 -0.02517 1.90111 A18 1.92626 -0.00430 0.00000 -0.02495 -0.02525 1.90102 A19 1.93065 -0.00133 0.00000 -0.02324 -0.02424 1.90641 A20 1.93038 -0.00131 0.00000 -0.02302 -0.02402 1.90636 A21 1.89034 0.00138 0.00000 0.02415 0.02451 1.91485 A22 1.93036 -0.00130 0.00000 -0.02300 -0.02401 1.90635 A23 1.89045 0.00137 0.00000 0.02408 0.02444 1.91489 A24 1.89029 0.00137 0.00000 0.02423 0.02459 1.91488 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A28 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A29 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A30 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 D1 -3.11721 -0.00167 0.00000 -0.02961 -0.02945 3.13652 D2 1.02109 0.00181 0.00000 0.03162 0.03141 1.05250 D3 -1.04789 0.00006 0.00000 0.00085 0.00082 -1.04706 D4 -1.02184 -0.00180 0.00000 -0.03153 -0.03132 -1.05316 D5 3.11646 0.00168 0.00000 0.02970 0.02954 -3.13719 D6 1.04748 -0.00007 0.00000 -0.00107 -0.00104 1.04644 D7 1.07207 -0.00174 0.00000 -0.03059 -0.03040 1.04167 D8 -1.07281 0.00174 0.00000 0.03065 0.03046 -1.04235 D9 3.14140 -0.00001 0.00000 -0.00013 -0.00013 3.14127 D10 3.11664 0.00167 0.00000 0.02964 0.02948 -3.13706 D11 -1.02164 -0.00181 0.00000 -0.03160 -0.03138 -1.05303 D12 1.04738 -0.00006 0.00000 -0.00086 -0.00084 1.04655 D13 -1.07261 0.00174 0.00000 0.03057 0.03038 -1.04223 D14 1.07229 -0.00174 0.00000 -0.03068 -0.03049 1.04180 D15 3.14132 0.00000 0.00000 0.00006 0.00006 3.14138 D16 1.02132 0.00180 0.00000 0.03153 0.03132 1.05264 D17 -3.11697 -0.00168 0.00000 -0.02971 -0.02955 3.13667 D18 -1.04794 0.00007 0.00000 0.00103 0.00100 -1.04694 D19 1.07204 -0.00175 0.00000 -0.03064 -0.03046 1.04159 D20 -1.07301 0.00175 0.00000 0.03072 0.03054 -1.04248 D21 3.14105 0.00000 0.00000 0.00008 0.00008 3.14113 D22 -3.11716 -0.00168 0.00000 -0.02972 -0.02956 3.13647 D23 1.02097 0.00181 0.00000 0.03165 0.03143 1.05241 D24 -1.04815 0.00007 0.00000 0.00100 0.00098 -1.04717 D25 -1.02180 -0.00181 0.00000 -0.03161 -0.03139 -1.05319 D26 3.11633 0.00168 0.00000 0.02976 0.02960 -3.13725 D27 1.04721 -0.00006 0.00000 -0.00088 -0.00086 1.04636 D28 3.14137 0.00001 0.00000 0.00010 0.00011 3.14148 D29 -1.04742 0.00001 0.00000 0.00009 0.00009 -1.04733 D30 1.04698 0.00001 0.00000 0.00009 0.00010 1.04708 D31 -1.04715 -0.00001 0.00000 -0.00012 -0.00012 -1.04727 D32 1.04724 -0.00001 0.00000 -0.00014 -0.00014 1.04711 D33 -3.14155 -0.00001 0.00000 -0.00013 -0.00013 3.14151 D34 1.04713 0.00000 0.00000 -0.00002 -0.00002 1.04711 D35 3.14152 0.00000 0.00000 -0.00003 -0.00003 3.14149 D36 -1.04727 0.00000 0.00000 -0.00003 -0.00003 -1.04730 Item Value Threshold Converged? Maximum Force 0.024314 0.000450 NO RMS Force 0.007045 0.000300 NO Maximum Displacement 0.131732 0.001800 NO RMS Displacement 0.046369 0.001200 NO Predicted change in Energy=-7.190145D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.252080 0.453143 0.022640 2 1 0 -3.618401 1.480501 0.029313 3 1 0 -3.618262 -0.067218 -0.863269 4 1 0 -3.588666 -0.065406 0.921728 5 6 0 -1.236094 -0.941889 -0.011414 6 6 0 -1.236347 1.182403 1.212779 7 1 0 -0.145692 -0.922585 -0.029901 8 1 0 -1.581759 -1.453649 0.888115 9 1 0 -1.614677 -1.454167 -0.896826 10 1 0 -1.582597 0.661022 2.106540 11 1 0 -0.145929 1.188408 1.187308 12 1 0 -1.614679 2.205415 1.211638 13 7 0 -1.748834 0.471658 -0.009244 14 6 0 -1.276173 1.184962 -1.246924 15 1 0 -0.186340 1.196185 -1.265989 16 1 0 -1.649703 0.666557 -2.130077 17 1 0 -1.650054 2.208880 -1.241343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090733 0.000000 3 H 1.090734 1.786656 0.000000 4 H 1.091120 1.785250 1.785244 0.000000 5 C 2.451831 3.397796 2.676832 2.678352 0.000000 6 C 2.451822 2.676496 3.397801 2.678646 2.451789 7 H 3.397799 4.223510 3.672179 3.673476 1.090730 8 H 2.678596 3.673512 3.022728 2.440497 1.091116 9 H 2.676629 3.672182 2.437028 3.021991 1.090738 10 H 2.678251 3.021740 3.673423 2.440449 2.678641 11 H 3.397829 3.672101 4.223572 3.673557 2.676483 12 H 2.676799 2.436861 3.672117 3.022797 3.397750 13 N 1.503699 2.124743 2.124738 2.130758 1.503670 14 C 2.459992 2.683683 2.683380 3.407946 2.459998 15 H 3.407557 3.679360 3.679193 4.237163 2.692082 16 H 2.692090 3.033355 2.453253 3.689019 2.692008 17 H 2.691979 2.453465 3.032723 3.689102 3.407556 6 7 8 9 10 6 C 0.000000 7 H 2.676707 0.000000 8 H 2.678337 1.785237 0.000000 9 H 3.397804 1.786633 1.785245 0.000000 10 H 1.091117 3.022728 2.440572 3.673590 0.000000 11 H 1.090732 2.436778 3.021852 3.672062 1.785256 12 H 1.090729 3.672020 3.673486 4.223525 1.785225 13 N 1.503709 2.124713 2.130722 2.124760 2.130736 14 C 2.460027 2.683447 3.407938 2.683684 3.407951 15 H 2.692025 2.453315 3.689036 3.033282 3.689158 16 H 3.407586 3.032847 3.689088 2.453489 4.237152 17 H 2.692122 3.679236 4.237143 3.679384 3.689002 11 12 13 14 15 11 H 0.000000 12 H 1.786652 0.000000 13 N 2.124799 2.124727 0.000000 14 C 2.683831 2.683363 1.504680 0.000000 15 H 2.453642 3.032711 2.132073 1.090058 0.000000 16 H 3.679498 3.679180 2.132075 1.090058 1.780052 17 H 3.033497 2.453238 2.132081 1.090058 1.780062 16 17 16 H 0.000000 17 H 1.780059 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 0.502036 -1.376405 -0.333714 2 1 0 0.136023 -2.078941 0.416071 3 1 0 0.133151 -1.658960 -1.320520 4 1 0 1.593144 -1.371188 -0.334264 5 6 0 0.503477 0.975705 -1.025851 6 6 0 0.506694 0.399078 1.357164 7 1 0 0.138059 1.972697 -0.776516 8 1 0 1.594574 0.970191 -1.022717 9 1 0 0.135054 0.678900 -2.008643 10 1 0 1.597777 0.395603 1.349251 11 1 0 0.141812 1.399793 1.591955 12 1 0 0.140058 -0.314144 2.096476 13 7 0 -0.003171 0.000009 -0.000010 14 6 0 -1.507849 0.001616 0.002405 15 1 0 -1.869742 1.000873 0.244782 16 1 0 -1.873092 -0.288014 -0.982957 17 1 0 -1.870770 -0.706835 0.747128 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6573304 4.6331068 4.6330262 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 213.5335419589 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= 5.96D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jc2216\2ndYrLab\NMe4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.557346 -0.434569 0.557177 0.435970 Ang=-112.26 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -214.181132269 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004239785 0.000610931 -0.001075819 2 1 0.000017588 -0.000291285 -0.000175463 3 1 0.000022088 0.000297591 0.000168087 4 1 0.000997378 0.000178322 -0.000310295 5 6 0.002044607 -0.003742949 -0.001178929 6 6 0.002034595 0.002893714 0.002637510 7 1 -0.000283898 -0.000082330 -0.000164063 8 1 -0.000191166 0.001003790 -0.000290743 9 1 0.000272247 0.000123927 0.000162714 10 1 -0.000188868 -0.000254801 -0.001011374 11 1 -0.000288289 0.000182116 -0.000023419 12 1 0.000270806 -0.000199621 -0.000020444 13 7 -0.000695609 -0.001058614 0.001869701 14 6 0.001409595 0.002122956 -0.003684420 15 1 0.000286654 -0.000703560 0.001226553 16 1 -0.000734017 -0.001075539 0.000624629 17 1 -0.000733926 -0.000004649 0.001245777 ------------------------------------------------------------------- Cartesian Forces: Max 0.004239785 RMS 0.001357997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003166042 RMS 0.000816907 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.85D-03 DEPred=-7.19D-03 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 5.0454D-01 7.4325D-01 Trust test= 9.52D-01 RLast= 2.48D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00766 0.04854 Eigenvalues --- 0.04854 0.05091 0.05768 0.05768 0.05768 Eigenvalues --- 0.05810 0.05810 0.05812 0.06065 0.06065 Eigenvalues --- 0.14441 0.14441 0.15415 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16483 0.29680 Eigenvalues --- 0.30946 0.30949 0.31903 0.31904 0.31906 Eigenvalues --- 0.31926 0.31926 0.31926 0.31927 0.31927 Eigenvalues --- 0.33551 0.35811 0.37230 0.37230 0.37343 RFO step: Lambda=-2.78385106D-04 EMin= 2.29999983D-03 Quartic linear search produced a step of -0.00543. Iteration 1 RMS(Cart)= 0.00640606 RMS(Int)= 0.00002757 Iteration 2 RMS(Cart)= 0.00003010 RMS(Int)= 0.00001500 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06119 -0.00028 0.00026 -0.00227 -0.00201 2.05918 R2 2.06119 -0.00029 0.00026 -0.00229 -0.00202 2.05916 R3 2.06192 -0.00065 0.00026 -0.00340 -0.00314 2.05878 R4 2.84158 0.00316 0.00011 0.00960 0.00970 2.85128 R5 2.06118 -0.00028 0.00026 -0.00228 -0.00201 2.05917 R6 2.06191 -0.00065 0.00026 -0.00341 -0.00315 2.05876 R7 2.06120 -0.00028 0.00026 -0.00228 -0.00202 2.05918 R8 2.84152 0.00317 0.00011 0.00961 0.00971 2.85124 R9 2.06191 -0.00065 0.00026 -0.00340 -0.00314 2.05877 R10 2.06119 -0.00029 0.00026 -0.00229 -0.00202 2.05916 R11 2.06118 -0.00028 0.00026 -0.00227 -0.00201 2.05917 R12 2.84160 0.00315 0.00011 0.00955 0.00966 2.85126 R13 2.84343 0.00072 -0.00036 0.00387 0.00352 2.84695 R14 2.05991 0.00026 -0.00021 0.00178 0.00157 2.06148 R15 2.05991 0.00026 -0.00021 0.00177 0.00157 2.06148 R16 2.05991 0.00025 -0.00021 0.00176 0.00156 2.06147 A1 1.91939 -0.00018 -0.00013 0.00040 0.00027 1.91965 A2 1.91664 0.00044 -0.00013 0.00302 0.00289 1.91953 A3 1.90105 0.00029 0.00014 0.00127 0.00140 1.90245 A4 1.91663 0.00044 -0.00013 0.00302 0.00289 1.91951 A5 1.90104 0.00029 0.00014 0.00124 0.00138 1.90241 A6 1.90891 -0.00129 0.00011 -0.00904 -0.00893 1.89998 A7 1.91663 0.00044 -0.00013 0.00301 0.00288 1.91951 A8 1.91935 -0.00018 -0.00013 0.00044 0.00031 1.91966 A9 1.90104 0.00029 0.00014 0.00128 0.00141 1.90246 A10 1.91663 0.00045 -0.00013 0.00302 0.00289 1.91952 A11 1.90890 -0.00129 0.00011 -0.00907 -0.00896 1.89994 A12 1.90110 0.00028 0.00014 0.00122 0.00135 1.90245 A13 1.91665 0.00045 -0.00013 0.00303 0.00289 1.91955 A14 1.91661 0.00044 -0.00013 0.00305 0.00292 1.91953 A15 1.90887 -0.00129 0.00011 -0.00903 -0.00892 1.89995 A16 1.91939 -0.00018 -0.00013 0.00044 0.00031 1.91969 A17 1.90111 0.00027 0.00014 0.00113 0.00126 1.90237 A18 1.90102 0.00029 0.00014 0.00129 0.00143 1.90245 A19 1.90641 0.00028 0.00013 0.00507 0.00517 1.91157 A20 1.90636 0.00029 0.00013 0.00515 0.00525 1.91160 A21 1.91485 -0.00028 -0.00013 -0.00510 -0.00522 1.90964 A22 1.90635 0.00029 0.00013 0.00515 0.00524 1.91159 A23 1.91489 -0.00028 -0.00013 -0.00506 -0.00518 1.90971 A24 1.91488 -0.00029 -0.00013 -0.00508 -0.00520 1.90969 A25 1.91063 -0.00146 0.00000 -0.00906 -0.00910 1.90153 A26 1.91063 -0.00146 0.00000 -0.00909 -0.00913 1.90150 A27 1.91064 -0.00147 0.00000 -0.00912 -0.00916 1.90147 A28 1.91062 0.00146 0.00000 0.00910 0.00906 1.91968 A29 1.91064 0.00146 0.00000 0.00908 0.00904 1.91968 A30 1.91064 0.00146 0.00000 0.00908 0.00904 1.91967 D1 3.13652 0.00029 0.00016 0.00535 0.00552 -3.14114 D2 1.05250 -0.00040 -0.00017 -0.00702 -0.00720 1.04530 D3 -1.04706 -0.00006 0.00000 -0.00085 -0.00085 -1.04792 D4 -1.05316 0.00040 0.00017 0.00732 0.00749 -1.04567 D5 -3.13719 -0.00029 -0.00016 -0.00505 -0.00522 3.14078 D6 1.04644 0.00006 0.00001 0.00112 0.00112 1.04756 D7 1.04167 0.00034 0.00017 0.00632 0.00649 1.04817 D8 -1.04235 -0.00035 -0.00017 -0.00604 -0.00622 -1.04857 D9 3.14127 0.00000 0.00000 0.00012 0.00012 3.14139 D10 -3.13706 -0.00029 -0.00016 -0.00510 -0.00527 3.14086 D11 -1.05303 0.00041 0.00017 0.00727 0.00745 -1.04558 D12 1.04655 0.00006 0.00000 0.00112 0.00113 1.04767 D13 -1.04223 -0.00035 -0.00016 -0.00609 -0.00627 -1.04850 D14 1.04180 0.00035 0.00017 0.00628 0.00645 1.04825 D15 3.14138 0.00000 0.00000 0.00012 0.00012 3.14150 D16 1.05264 -0.00041 -0.00017 -0.00711 -0.00729 1.04535 D17 3.13667 0.00028 0.00016 0.00526 0.00542 -3.14109 D18 -1.04694 -0.00006 -0.00001 -0.00089 -0.00090 -1.04784 D19 1.04159 0.00035 0.00017 0.00692 0.00709 1.04868 D20 -1.04248 -0.00034 -0.00017 -0.00540 -0.00558 -1.04805 D21 3.14113 0.00000 0.00000 0.00074 0.00074 -3.14132 D22 3.13647 0.00029 0.00016 0.00587 0.00604 -3.14068 D23 1.05241 -0.00040 -0.00017 -0.00645 -0.00663 1.04578 D24 -1.04717 -0.00006 -0.00001 -0.00031 -0.00031 -1.04748 D25 -1.05319 0.00040 0.00017 0.00784 0.00801 -1.04517 D26 -3.13725 -0.00028 -0.00016 -0.00448 -0.00465 3.14128 D27 1.04636 0.00006 0.00000 0.00166 0.00166 1.04802 D28 3.14148 0.00000 0.00000 -0.00002 -0.00002 3.14146 D29 -1.04733 0.00000 0.00000 0.00002 0.00002 -1.04731 D30 1.04708 0.00000 0.00000 -0.00001 -0.00001 1.04707 D31 -1.04727 0.00000 0.00000 -0.00008 -0.00008 -1.04735 D32 1.04711 0.00000 0.00000 -0.00005 -0.00005 1.04706 D33 3.14151 0.00000 0.00000 -0.00007 -0.00007 3.14144 D34 1.04711 0.00000 0.00000 -0.00004 -0.00004 1.04707 D35 3.14149 0.00000 0.00000 -0.00001 -0.00001 3.14148 D36 -1.04730 0.00000 0.00000 -0.00003 -0.00003 -1.04733 Item Value Threshold Converged? Maximum Force 0.003166 0.000450 NO RMS Force 0.000817 0.000300 NO Maximum Displacement 0.018850 0.001800 NO RMS Displacement 0.006412 0.001200 NO Predicted change in Energy=-1.400277D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.258430 0.455439 0.018688 2 1 0 -3.623161 1.482239 0.024580 3 1 0 -3.622975 -0.064250 -0.866972 4 1 0 -3.590678 -0.062808 0.917548 5 6 0 -1.231913 -0.947015 -0.015458 6 6 0 -1.232079 1.188505 1.215143 7 1 0 -0.142606 -0.926512 -0.034360 8 1 0 -1.579126 -1.454585 0.883829 9 1 0 -1.610273 -1.457453 -0.900713 10 1 0 -1.579121 0.664799 2.105201 11 1 0 -0.142778 1.194844 1.187818 12 1 0 -1.610720 2.210267 1.212949 13 7 0 -1.749877 0.470073 -0.006446 14 6 0 -1.276591 1.184230 -1.245658 15 1 0 -0.185770 1.190509 -1.256098 16 1 0 -1.654911 0.658763 -2.123608 17 1 0 -1.655279 2.207175 -1.231368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089671 0.000000 3 H 1.089662 1.785075 0.000000 4 H 1.089458 1.784830 1.784813 0.000000 5 C 2.464714 3.408951 2.687290 2.686279 0.000000 6 C 2.464749 2.687191 3.408956 2.686510 2.464716 7 H 3.408953 4.233182 3.680993 3.679853 1.089664 8 H 2.686395 3.679854 3.029134 2.446328 1.089449 9 H 2.687168 3.680989 2.448085 3.028715 1.089670 10 H 2.686530 3.029075 3.680036 2.446690 2.686203 11 H 3.408940 3.680868 4.233113 3.680047 2.687312 12 H 2.687123 2.447891 3.680852 3.028922 3.408945 13 N 1.508833 2.129469 2.129437 2.127505 1.508810 14 C 2.461177 2.684904 2.684701 3.404345 2.461218 15 H 3.406852 3.679796 3.679703 4.229531 2.683768 16 H 2.683663 3.027678 2.444413 3.676478 2.683607 17 H 2.683526 2.444484 3.027207 3.676470 3.406845 6 7 8 9 10 6 C 0.000000 7 H 2.687286 0.000000 8 H 2.686286 1.784803 0.000000 9 H 3.408954 1.785080 1.784816 0.000000 10 H 1.089454 3.028789 2.446126 3.679733 0.000000 11 H 1.089662 2.448238 3.029023 3.681057 1.784830 12 H 1.089666 3.681103 3.679736 4.233171 1.784820 13 N 1.508820 2.129448 2.127452 2.129451 2.127469 14 C 2.461207 2.684846 3.404347 2.684924 3.404348 15 H 2.683616 2.444644 3.676581 3.027740 3.676428 16 H 3.406856 3.027395 3.676500 2.444552 4.229492 17 H 2.683691 3.679810 4.229461 3.679790 3.676604 11 12 13 14 15 11 H 0.000000 12 H 1.785096 0.000000 13 N 2.129395 2.129451 0.000000 14 C 2.684669 2.684985 1.506541 0.000000 15 H 2.444297 3.027636 2.127695 1.090889 0.000000 16 H 3.679602 3.679909 2.127674 1.090888 1.787093 17 H 3.027364 2.444725 2.127652 1.090883 1.787086 16 17 16 H 0.000000 17 H 1.787085 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 -1.297417 -0.577845 -0.509597 2 1 0 -1.396228 -1.601030 -0.148055 3 1 0 -2.124529 0.028704 -0.141699 4 1 0 -1.283998 -0.567587 -1.598923 5 6 0 0.148622 1.418036 -0.493935 6 6 0 1.154159 -0.832220 -0.502247 7 1 0 1.087214 1.827032 -0.120927 8 1 0 0.151509 1.413220 -1.583370 9 1 0 -0.688334 2.011185 -0.126431 10 1 0 1.149628 -0.819990 -1.591623 11 1 0 2.085957 -0.408213 -0.128972 12 1 0 1.038577 -1.853696 -0.140864 13 7 0 0.000018 0.000007 -0.000356 14 6 0 -0.005365 -0.007982 1.506154 15 1 0 0.935421 0.410914 1.865994 16 1 0 -0.842097 0.595584 1.860592 17 1 0 -0.113238 -1.036103 1.854517 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6257839 4.6257149 4.6170190 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 213.2023513235 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= 6.00D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jc2216\2ndYrLab\NMe4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.635650 -0.314090 -0.633683 0.309423 Ang=-101.06 deg. 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. SCF Done: E(RB3LYP) = -214.181262254 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000267207 -0.000203132 0.000361113 2 1 0.000123766 0.000398893 -0.000009070 3 1 0.000121781 -0.000194346 -0.000354704 4 1 -0.000165371 -0.000244824 0.000427995 5 6 -0.000091714 -0.000329091 0.000349005 6 6 -0.000090641 -0.000145251 0.000456866 7 1 0.000337456 0.000260707 -0.000011809 8 1 -0.000165439 -0.000253283 0.000428524 9 1 -0.000228440 0.000054146 -0.000347645 10 1 -0.000162546 -0.000244562 0.000436370 11 1 0.000339546 -0.000115469 -0.000222402 12 1 -0.000229932 0.000276685 -0.000220798 13 7 -0.000002417 0.000004603 -0.000028959 14 6 0.000622327 0.000940092 -0.001625525 15 1 -0.000456662 -0.000005110 0.000006898 16 1 0.000157505 0.000220792 0.000362721 17 1 0.000157988 -0.000420849 -0.000008579 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625525 RMS 0.000374145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001539647 RMS 0.000266753 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.30D-04 DEPred=-1.40D-04 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 4.54D-02 DXNew= 8.4853D-01 1.3628D-01 Trust test= 9.28D-01 RLast= 4.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00766 0.04907 Eigenvalues --- 0.04907 0.05294 0.05803 0.05803 0.05819 Eigenvalues --- 0.05819 0.05819 0.05885 0.06158 0.06159 Eigenvalues --- 0.13629 0.14443 0.14443 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16048 0.17862 0.28558 Eigenvalues --- 0.30946 0.30949 0.31904 0.31906 0.31926 Eigenvalues --- 0.31926 0.31926 0.31927 0.31927 0.31969 Eigenvalues --- 0.33304 0.36941 0.37230 0.37230 0.39120 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.08082461D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93981 0.06019 Iteration 1 RMS(Cart)= 0.00141945 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 0.00033 0.00012 0.00074 0.00087 2.06005 R2 2.05916 0.00034 0.00012 0.00076 0.00088 2.06004 R3 2.05878 0.00052 0.00019 0.00114 0.00133 2.06010 R4 2.85128 0.00020 -0.00058 0.00192 0.00133 2.85262 R5 2.05917 0.00034 0.00012 0.00077 0.00089 2.06005 R6 2.05876 0.00052 0.00019 0.00115 0.00134 2.06010 R7 2.05918 0.00034 0.00012 0.00075 0.00087 2.06005 R8 2.85124 0.00020 -0.00058 0.00192 0.00134 2.85258 R9 2.05877 0.00053 0.00019 0.00115 0.00134 2.06011 R10 2.05916 0.00034 0.00012 0.00077 0.00089 2.06006 R11 2.05917 0.00034 0.00012 0.00076 0.00088 2.06005 R12 2.85126 0.00021 -0.00058 0.00194 0.00136 2.85262 R13 2.84695 0.00154 -0.00021 0.00448 0.00427 2.85122 R14 2.06148 -0.00046 -0.00009 -0.00096 -0.00106 2.06042 R15 2.06148 -0.00045 -0.00009 -0.00095 -0.00105 2.06043 R16 2.06147 -0.00045 -0.00009 -0.00095 -0.00104 2.06043 A1 1.91965 0.00026 -0.00002 0.00097 0.00095 1.92061 A2 1.91953 0.00013 -0.00017 0.00138 0.00121 1.92074 A3 1.90245 -0.00033 -0.00008 -0.00186 -0.00195 1.90050 A4 1.91951 0.00013 -0.00017 0.00140 0.00123 1.92074 A5 1.90241 -0.00033 -0.00008 -0.00185 -0.00194 1.90048 A6 1.89998 0.00014 0.00054 -0.00011 0.00043 1.90040 A7 1.91951 0.00013 -0.00017 0.00140 0.00123 1.92073 A8 1.91966 0.00026 -0.00002 0.00097 0.00095 1.92061 A9 1.90246 -0.00033 -0.00008 -0.00190 -0.00199 1.90047 A10 1.91952 0.00012 -0.00017 0.00140 0.00122 1.92074 A11 1.89994 0.00014 0.00054 -0.00008 0.00046 1.90040 A12 1.90245 -0.00033 -0.00008 -0.00186 -0.00194 1.90051 A13 1.91955 0.00012 -0.00017 0.00137 0.00119 1.92074 A14 1.91953 0.00012 -0.00018 0.00139 0.00121 1.92074 A15 1.89995 0.00014 0.00054 -0.00006 0.00047 1.90042 A16 1.91969 0.00025 -0.00002 0.00094 0.00092 1.92061 A17 1.90237 -0.00032 -0.00008 -0.00183 -0.00191 1.90047 A18 1.90245 -0.00033 -0.00009 -0.00188 -0.00196 1.90048 A19 1.91157 -0.00007 -0.00031 -0.00076 -0.00107 1.91051 A20 1.91160 -0.00008 -0.00032 -0.00078 -0.00110 1.91051 A21 1.90964 0.00008 0.00031 0.00081 0.00112 1.91076 A22 1.91159 -0.00008 -0.00032 -0.00079 -0.00110 1.91048 A23 1.90971 0.00007 0.00031 0.00077 0.00108 1.91079 A24 1.90969 0.00007 0.00031 0.00075 0.00106 1.91075 A25 1.90153 -0.00001 0.00055 -0.00128 -0.00073 1.90080 A26 1.90150 0.00000 0.00055 -0.00122 -0.00067 1.90083 A27 1.90147 0.00001 0.00055 -0.00120 -0.00065 1.90083 A28 1.91968 0.00000 -0.00055 0.00121 0.00067 1.92035 A29 1.91968 0.00000 -0.00054 0.00121 0.00067 1.92035 A30 1.91967 0.00000 -0.00054 0.00120 0.00066 1.92034 D1 -3.14114 -0.00005 -0.00033 -0.00023 -0.00057 3.14147 D2 1.04530 0.00013 0.00043 0.00168 0.00211 1.04742 D3 -1.04792 0.00004 0.00005 0.00074 0.00079 -1.04712 D4 -1.04567 -0.00013 -0.00045 -0.00127 -0.00172 -1.04739 D5 3.14078 0.00005 0.00031 0.00065 0.00096 -3.14145 D6 1.04756 -0.00004 -0.00007 -0.00029 -0.00036 1.04720 D7 1.04817 -0.00009 -0.00039 -0.00074 -0.00113 1.04704 D8 -1.04857 0.00009 0.00037 0.00118 0.00155 -1.04702 D9 3.14139 0.00000 -0.00001 0.00024 0.00023 -3.14156 D10 3.14086 0.00005 0.00032 0.00120 0.00152 -3.14081 D11 -1.04558 -0.00013 -0.00045 -0.00071 -0.00116 -1.04674 D12 1.04767 -0.00004 -0.00007 0.00020 0.00013 1.04781 D13 -1.04850 0.00010 0.00038 0.00172 0.00210 -1.04640 D14 1.04825 -0.00009 -0.00039 -0.00019 -0.00058 1.04767 D15 3.14150 0.00000 -0.00001 0.00072 0.00071 -3.14097 D16 1.04535 0.00014 0.00044 0.00226 0.00270 1.04805 D17 -3.14109 -0.00005 -0.00033 0.00035 0.00002 -3.14107 D18 -1.04784 0.00004 0.00005 0.00126 0.00131 -1.04653 D19 1.04868 -0.00009 -0.00043 -0.00144 -0.00187 1.04681 D20 -1.04805 0.00009 0.00034 0.00046 0.00079 -1.04726 D21 -3.14132 0.00000 -0.00004 -0.00046 -0.00051 3.14136 D22 -3.14068 -0.00005 -0.00036 -0.00090 -0.00127 3.14124 D23 1.04578 0.00013 0.00040 0.00100 0.00139 1.04717 D24 -1.04748 0.00004 0.00002 0.00007 0.00009 -1.04739 D25 -1.04517 -0.00014 -0.00048 -0.00197 -0.00245 -1.04763 D26 3.14128 0.00005 0.00028 -0.00007 0.00021 3.14149 D27 1.04802 -0.00004 -0.00010 -0.00100 -0.00110 1.04692 D28 3.14146 0.00000 0.00000 0.00005 0.00005 3.14151 D29 -1.04731 0.00000 0.00000 0.00003 0.00003 -1.04728 D30 1.04707 0.00000 0.00000 0.00005 0.00005 1.04712 D31 -1.04735 0.00000 0.00000 0.00009 0.00009 -1.04726 D32 1.04706 0.00000 0.00000 0.00007 0.00007 1.04714 D33 3.14144 0.00000 0.00000 0.00009 0.00010 3.14154 D34 1.04707 0.00000 0.00000 0.00005 0.00006 1.04712 D35 3.14148 0.00000 0.00000 0.00003 0.00003 3.14152 D36 -1.04733 0.00000 0.00000 0.00006 0.00006 -1.04727 Item Value Threshold Converged? Maximum Force 0.001540 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.004534 0.001800 NO RMS Displacement 0.001420 0.001200 NO Predicted change in Energy=-1.076311D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.258930 0.454851 0.019726 2 1 0 -3.622411 1.482583 0.025169 3 1 0 -3.622265 -0.065249 -0.866763 4 1 0 -3.590610 -0.063664 0.919492 5 6 0 -1.232176 -0.947653 -0.014599 6 6 0 -1.232334 1.188033 1.216124 7 1 0 -0.142424 -0.925515 -0.033083 8 1 0 -1.580483 -1.455228 0.885121 9 1 0 -1.610618 -1.456740 -0.901162 10 1 0 -1.580279 0.663829 2.106407 11 1 0 -0.142588 1.193441 1.187548 12 1 0 -1.611259 2.210183 1.212223 13 7 0 -1.749706 0.470357 -0.006977 14 6 0 -1.275791 1.185620 -1.248057 15 1 0 -0.185523 1.191467 -1.257892 16 1 0 -1.654316 0.659972 -2.125121 17 1 0 -1.654572 2.207933 -1.233083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090129 0.000000 3 H 1.090128 1.786428 0.000000 4 H 1.090160 1.786535 1.786537 0.000000 5 C 2.464939 3.408936 2.686511 2.686293 0.000000 6 C 2.464957 2.686560 3.408945 2.686299 2.464921 7 H 3.408931 4.232332 3.680268 3.679698 1.090134 8 H 2.685981 3.679636 3.028203 2.445044 1.090159 9 H 2.686847 3.680355 2.446252 3.029160 1.090129 10 H 2.686219 3.028566 3.679810 2.445290 2.686394 11 H 3.408946 3.680204 4.232334 3.679813 2.686381 12 H 2.686644 2.446064 3.680206 3.028845 3.408917 13 N 1.509539 2.129004 2.128986 2.128955 1.509519 14 C 2.464577 2.686245 2.686261 3.408426 2.464584 15 H 3.408920 3.680107 3.680151 4.232136 2.686464 16 H 2.686490 3.028833 2.445860 3.680021 2.686440 17 H 2.686408 2.445755 3.028755 3.679942 3.408935 6 7 8 9 10 6 C 0.000000 7 H 2.686170 0.000000 8 H 2.686559 1.786536 0.000000 9 H 3.408933 1.786437 1.786538 0.000000 10 H 1.090165 3.028343 2.445801 3.680109 0.000000 11 H 1.090135 2.445386 3.028935 3.679848 1.786546 12 H 1.090132 3.679791 3.680105 4.232341 1.786542 13 N 1.509540 2.128966 2.128932 2.128994 2.128973 14 C 2.464566 2.686555 3.408426 2.685984 3.408432 15 H 2.686369 2.446145 3.680137 3.028391 3.679980 16 H 3.408935 3.029226 3.679820 2.445497 4.232177 17 H 2.686465 3.680365 4.232142 3.679936 3.679941 11 12 13 14 15 11 H 0.000000 12 H 1.786440 0.000000 13 N 2.128984 2.128992 0.000000 14 C 2.686333 2.686121 1.508800 0.000000 15 H 2.445818 3.028526 2.128722 1.090328 0.000000 16 H 3.680175 3.680063 2.128752 1.090334 1.786596 17 H 3.028985 2.445690 2.128745 1.090331 1.786595 16 17 16 H 0.000000 17 H 1.786593 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 -1.383607 -0.289076 -0.529649 2 1 0 -1.680281 -1.289639 -0.214625 3 1 0 -2.076932 0.450038 -0.127913 4 1 0 -1.364003 -0.230359 -1.618049 5 6 0 0.424072 1.383672 -0.428990 6 6 0 0.971425 -1.016728 -0.548655 7 1 0 1.423814 1.582216 -0.042352 8 1 0 0.428702 1.429303 -1.518184 9 1 0 -0.282833 2.109939 -0.027489 10 1 0 0.972180 -0.952393 -1.636920 11 1 0 1.966700 -0.799208 -0.160704 12 1 0 0.656717 -2.011663 -0.233294 13 7 0 -0.000007 -0.000003 0.000252 14 6 0 -0.011891 -0.077859 1.506995 15 1 0 0.991054 0.132178 1.879556 16 1 0 -0.715829 0.659702 1.893391 17 1 0 -0.319235 -1.080152 1.806609 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6180253 4.6179541 4.6173115 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 213.0956718429 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= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jc2216\2ndYrLab\NMe4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994905 -0.023598 -0.000658 0.098015 Ang= -11.57 deg. 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. SCF Done: E(RB3LYP) = -214.181271160 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061440 -0.000007122 0.000008105 2 1 -0.000008390 0.000025049 0.000008526 3 1 -0.000006995 -0.000015957 -0.000019511 4 1 -0.000012666 0.000004934 -0.000003528 5 6 -0.000023598 0.000044939 0.000014215 6 6 -0.000026304 -0.000032421 -0.000033533 7 1 0.000021338 0.000000181 0.000002126 8 1 0.000003736 -0.000006897 -0.000004284 9 1 -0.000018686 -0.000007052 -0.000013974 10 1 0.000009680 0.000010372 -0.000000720 11 1 0.000015515 -0.000006773 0.000001977 12 1 -0.000014445 0.000015101 0.000003250 13 7 -0.000087910 -0.000137516 0.000241196 14 6 0.000128160 0.000185126 -0.000324963 15 1 -0.000097646 -0.000008817 0.000011119 16 1 0.000025686 0.000037596 0.000095137 17 1 0.000031085 -0.000100743 0.000014860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324963 RMS 0.000074960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248737 RMS 0.000035519 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.91D-06 DEPred=-1.08D-05 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 8.4853D-01 3.3947D-02 Trust test= 8.27D-01 RLast= 1.13D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00766 0.04896 Eigenvalues --- 0.04896 0.05358 0.05823 0.05823 0.05823 Eigenvalues --- 0.05823 0.05823 0.05950 0.06165 0.06165 Eigenvalues --- 0.13424 0.14443 0.14444 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16015 0.18127 0.28110 Eigenvalues --- 0.30946 0.30949 0.31902 0.31906 0.31913 Eigenvalues --- 0.31926 0.31926 0.31926 0.31927 0.31928 Eigenvalues --- 0.33885 0.35803 0.37098 0.37230 0.37231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.85391327D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06987 -0.06571 -0.00416 Iteration 1 RMS(Cart)= 0.00035045 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06005 0.00003 0.00005 0.00002 0.00008 2.06012 R2 2.06004 0.00003 0.00005 0.00003 0.00008 2.06012 R3 2.06010 0.00000 0.00008 -0.00009 -0.00001 2.06009 R4 2.85262 -0.00003 0.00013 -0.00018 -0.00005 2.85257 R5 2.06005 0.00002 0.00005 0.00001 0.00007 2.06012 R6 2.06010 0.00000 0.00008 -0.00010 -0.00002 2.06009 R7 2.06005 0.00002 0.00005 0.00001 0.00006 2.06011 R8 2.85258 -0.00004 0.00013 -0.00018 -0.00005 2.85253 R9 2.06011 -0.00001 0.00008 -0.00012 -0.00004 2.06007 R10 2.06006 0.00002 0.00005 -0.00001 0.00004 2.06010 R11 2.06005 0.00002 0.00005 0.00000 0.00006 2.06011 R12 2.85262 -0.00004 0.00014 -0.00019 -0.00005 2.85257 R13 2.85122 0.00025 0.00031 0.00052 0.00083 2.85205 R14 2.06042 -0.00010 -0.00007 -0.00021 -0.00028 2.06014 R15 2.06043 -0.00010 -0.00007 -0.00023 -0.00030 2.06014 R16 2.06043 -0.00010 -0.00007 -0.00023 -0.00030 2.06013 A1 1.92061 0.00000 0.00007 0.00000 0.00006 1.92067 A2 1.92074 -0.00001 0.00010 -0.00014 -0.00004 1.92069 A3 1.90050 0.00000 -0.00013 0.00011 -0.00003 1.90048 A4 1.92074 -0.00001 0.00010 -0.00011 -0.00001 1.92073 A5 1.90048 -0.00001 -0.00013 0.00008 -0.00005 1.90043 A6 1.90040 0.00002 -0.00001 0.00007 0.00006 1.90047 A7 1.92073 -0.00001 0.00010 -0.00008 0.00002 1.92075 A8 1.92061 0.00001 0.00007 0.00000 0.00007 1.92068 A9 1.90047 0.00000 -0.00013 0.00011 -0.00002 1.90045 A10 1.92074 0.00000 0.00010 -0.00011 -0.00001 1.92073 A11 1.90040 0.00002 -0.00001 0.00005 0.00005 1.90045 A12 1.90051 -0.00001 -0.00013 0.00002 -0.00011 1.90040 A13 1.92074 -0.00001 0.00010 -0.00012 -0.00002 1.92072 A14 1.92074 -0.00001 0.00010 -0.00012 -0.00002 1.92072 A15 1.90042 0.00002 0.00000 0.00005 0.00005 1.90047 A16 1.92061 0.00001 0.00007 0.00001 0.00008 1.92069 A17 1.90047 0.00000 -0.00013 0.00009 -0.00004 1.90043 A18 1.90048 0.00000 -0.00013 0.00009 -0.00005 1.90044 A19 1.91051 0.00000 -0.00005 0.00009 0.00004 1.91054 A20 1.91051 0.00000 -0.00005 0.00010 0.00005 1.91056 A21 1.91076 0.00000 0.00006 -0.00014 -0.00008 1.91068 A22 1.91048 0.00001 -0.00006 0.00017 0.00012 1.91060 A23 1.91079 0.00000 0.00005 -0.00014 -0.00008 1.91071 A24 1.91075 0.00000 0.00005 -0.00009 -0.00004 1.91071 A25 1.90080 -0.00001 -0.00009 -0.00003 -0.00012 1.90068 A26 1.90083 -0.00002 -0.00008 -0.00014 -0.00022 1.90061 A27 1.90083 -0.00002 -0.00008 -0.00011 -0.00020 1.90063 A28 1.92035 0.00002 0.00008 0.00010 0.00018 1.92053 A29 1.92035 0.00002 0.00008 0.00009 0.00017 1.92052 A30 1.92034 0.00002 0.00008 0.00009 0.00018 1.92051 D1 3.14147 0.00000 -0.00002 -0.00010 -0.00011 3.14136 D2 1.04742 -0.00001 0.00012 -0.00043 -0.00031 1.04711 D3 -1.04712 0.00000 0.00005 -0.00029 -0.00024 -1.04736 D4 -1.04739 0.00001 -0.00009 0.00001 -0.00008 -1.04747 D5 -3.14145 0.00000 0.00005 -0.00032 -0.00027 3.14147 D6 1.04720 0.00000 -0.00002 -0.00019 -0.00021 1.04699 D7 1.04704 0.00000 -0.00005 -0.00003 -0.00008 1.04695 D8 -1.04702 0.00000 0.00008 -0.00036 -0.00028 -1.04730 D9 -3.14156 0.00000 0.00002 -0.00023 -0.00021 3.14141 D10 -3.14081 0.00000 0.00008 -0.00087 -0.00079 3.14159 D11 -1.04674 0.00000 -0.00005 -0.00059 -0.00064 -1.04738 D12 1.04781 0.00000 0.00001 -0.00068 -0.00066 1.04714 D13 -1.04640 0.00000 0.00012 -0.00087 -0.00075 -1.04715 D14 1.04767 0.00000 -0.00001 -0.00058 -0.00060 1.04707 D15 -3.14097 0.00000 0.00005 -0.00067 -0.00062 3.14159 D16 1.04805 -0.00001 0.00016 -0.00096 -0.00080 1.04725 D17 -3.14107 0.00000 0.00002 -0.00067 -0.00065 3.14147 D18 -1.04653 0.00000 0.00009 -0.00076 -0.00067 -1.04720 D19 1.04681 0.00000 -0.00010 0.00078 0.00068 1.04749 D20 -1.04726 0.00000 0.00003 0.00050 0.00054 -1.04672 D21 3.14136 0.00000 -0.00003 0.00062 0.00059 -3.14124 D22 3.14124 0.00000 -0.00006 0.00072 0.00066 -3.14129 D23 1.04717 0.00000 0.00007 0.00044 0.00051 1.04769 D24 -1.04739 0.00000 0.00001 0.00056 0.00056 -1.04683 D25 -1.04763 0.00001 -0.00014 0.00084 0.00071 -1.04692 D26 3.14149 0.00000 0.00000 0.00057 0.00056 -3.14114 D27 1.04692 0.00000 -0.00007 0.00068 0.00061 1.04753 D28 3.14151 0.00000 0.00000 0.00016 0.00016 -3.14151 D29 -1.04728 0.00000 0.00000 0.00018 0.00018 -1.04710 D30 1.04712 0.00000 0.00000 0.00014 0.00014 1.04726 D31 -1.04726 0.00000 0.00001 0.00010 0.00011 -1.04715 D32 1.04714 0.00000 0.00000 0.00012 0.00012 1.04726 D33 3.14154 0.00000 0.00001 0.00008 0.00008 -3.14157 D34 1.04712 0.00000 0.00000 0.00017 0.00018 1.04730 D35 3.14152 0.00000 0.00000 0.00019 0.00019 -3.14148 D36 -1.04727 0.00000 0.00000 0.00015 0.00015 -1.04712 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001260 0.001800 YES RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-1.809392D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5095 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0901 -DE/DX = 0.0 ! ! R6 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0901 -DE/DX = 0.0 ! ! R8 R(5,13) 1.5095 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(6,11) 1.0901 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0901 -DE/DX = 0.0 ! ! R12 R(6,13) 1.5095 -DE/DX = 0.0 ! ! R13 R(13,14) 1.5088 -DE/DX = 0.0002 ! ! R14 R(14,15) 1.0903 -DE/DX = -0.0001 ! ! R15 R(14,16) 1.0903 -DE/DX = -0.0001 ! ! R16 R(14,17) 1.0903 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.0427 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0501 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.8907 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0503 -DE/DX = 0.0 ! ! A5 A(3,1,13) 108.8894 -DE/DX = 0.0 ! ! A6 A(4,1,13) 108.8851 -DE/DX = 0.0 ! ! A7 A(7,5,8) 110.0499 -DE/DX = 0.0 ! ! A8 A(7,5,9) 110.043 -DE/DX = 0.0 ! ! A9 A(7,5,13) 108.8889 -DE/DX = 0.0 ! ! A10 A(8,5,9) 110.0505 -DE/DX = 0.0 ! ! A11 A(8,5,13) 108.8848 -DE/DX = 0.0 ! ! A12 A(9,5,13) 108.8913 -DE/DX = 0.0 ! ! A13 A(10,6,11) 110.0504 -DE/DX = 0.0 ! ! A14 A(10,6,12) 110.0502 -DE/DX = 0.0 ! ! A15 A(10,6,13) 108.8862 -DE/DX = 0.0 ! ! A16 A(11,6,12) 110.0431 -DE/DX = 0.0 ! ! A17 A(11,6,13) 108.8888 -DE/DX = 0.0 ! ! A18 A(12,6,13) 108.8896 -DE/DX = 0.0 ! ! A19 A(1,13,5) 109.4639 -DE/DX = 0.0 ! ! A20 A(1,13,6) 109.464 -DE/DX = 0.0 ! ! A21 A(1,13,14) 109.4786 -DE/DX = 0.0 ! ! A22 A(5,13,6) 109.4627 -DE/DX = 0.0 ! ! A23 A(5,13,14) 109.4802 -DE/DX = 0.0 ! ! A24 A(6,13,14) 109.4779 -DE/DX = 0.0 ! ! A25 A(13,14,15) 108.9077 -DE/DX = 0.0 ! ! A26 A(13,14,16) 108.9098 -DE/DX = 0.0 ! ! A27 A(13,14,17) 108.9094 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.0277 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.0279 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.0272 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 179.9932 -DE/DX = 0.0 ! ! D2 D(2,1,13,6) 60.0126 -DE/DX = 0.0 ! ! D3 D(2,1,13,14) -59.9958 -DE/DX = 0.0 ! ! D4 D(3,1,13,5) -60.011 -DE/DX = 0.0 ! ! D5 D(3,1,13,6) 180.0084 -DE/DX = 0.0 ! ! D6 D(3,1,13,14) 60.0001 -DE/DX = 0.0 ! ! D7 D(4,1,13,5) 59.9908 -DE/DX = 0.0 ! ! D8 D(4,1,13,6) -59.9898 -DE/DX = 0.0 ! ! D9 D(4,1,13,14) 180.0019 -DE/DX = 0.0 ! ! D10 D(7,5,13,1) 180.0449 -DE/DX = 0.0 ! ! D11 D(7,5,13,6) -59.9737 -DE/DX = 0.0 ! ! D12 D(7,5,13,14) 60.0348 -DE/DX = 0.0 ! ! D13 D(8,5,13,1) -59.9543 -DE/DX = 0.0 ! ! D14 D(8,5,13,6) 60.0271 -DE/DX = 0.0 ! ! D15 D(8,5,13,14) 180.0356 -DE/DX = 0.0 ! ! D16 D(9,5,13,1) 60.0486 -DE/DX = 0.0 ! ! D17 D(9,5,13,6) 180.03 -DE/DX = 0.0 ! ! D18 D(9,5,13,14) -59.9615 -DE/DX = 0.0 ! ! D19 D(10,6,13,1) 59.9778 -DE/DX = 0.0 ! ! D20 D(10,6,13,5) -60.0035 -DE/DX = 0.0 ! ! D21 D(10,6,13,14) -180.0134 -DE/DX = 0.0 ! ! D22 D(11,6,13,1) -180.02 -DE/DX = 0.0 ! ! D23 D(11,6,13,5) 59.9987 -DE/DX = 0.0 ! ! D24 D(11,6,13,14) -60.0112 -DE/DX = 0.0 ! ! D25 D(12,6,13,1) -60.0246 -DE/DX = 0.0 ! ! D26 D(12,6,13,5) -180.006 -DE/DX = 0.0 ! ! D27 D(12,6,13,14) 59.9841 -DE/DX = 0.0 ! ! D28 D(1,13,14,15) -180.0045 -DE/DX = 0.0 ! ! D29 D(1,13,14,16) -60.0046 -DE/DX = 0.0 ! ! D30 D(1,13,14,17) 59.9956 -DE/DX = 0.0 ! ! D31 D(5,13,14,15) -60.0035 -DE/DX = 0.0 ! ! D32 D(5,13,14,16) 59.9965 -DE/DX = 0.0 ! ! D33 D(5,13,14,17) -180.0033 -DE/DX = 0.0 ! ! D34 D(6,13,14,15) 59.9957 -DE/DX = 0.0 ! ! D35 D(6,13,14,16) -180.0044 -DE/DX = 0.0 ! ! D36 D(6,13,14,17) -60.0041 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.258930 0.454851 0.019726 2 1 0 -3.622411 1.482583 0.025169 3 1 0 -3.622265 -0.065249 -0.866763 4 1 0 -3.590610 -0.063664 0.919492 5 6 0 -1.232176 -0.947653 -0.014599 6 6 0 -1.232334 1.188033 1.216124 7 1 0 -0.142424 -0.925515 -0.033083 8 1 0 -1.580483 -1.455228 0.885121 9 1 0 -1.610618 -1.456740 -0.901162 10 1 0 -1.580279 0.663829 2.106407 11 1 0 -0.142588 1.193441 1.187548 12 1 0 -1.611259 2.210183 1.212223 13 7 0 -1.749706 0.470357 -0.006977 14 6 0 -1.275791 1.185620 -1.248057 15 1 0 -0.185523 1.191467 -1.257892 16 1 0 -1.654316 0.659972 -2.125121 17 1 0 -1.654572 2.207933 -1.233083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090129 0.000000 3 H 1.090128 1.786428 0.000000 4 H 1.090160 1.786535 1.786537 0.000000 5 C 2.464939 3.408936 2.686511 2.686293 0.000000 6 C 2.464957 2.686560 3.408945 2.686299 2.464921 7 H 3.408931 4.232332 3.680268 3.679698 1.090134 8 H 2.685981 3.679636 3.028203 2.445044 1.090159 9 H 2.686847 3.680355 2.446252 3.029160 1.090129 10 H 2.686219 3.028566 3.679810 2.445290 2.686394 11 H 3.408946 3.680204 4.232334 3.679813 2.686381 12 H 2.686644 2.446064 3.680206 3.028845 3.408917 13 N 1.509539 2.129004 2.128986 2.128955 1.509519 14 C 2.464577 2.686245 2.686261 3.408426 2.464584 15 H 3.408920 3.680107 3.680151 4.232136 2.686464 16 H 2.686490 3.028833 2.445860 3.680021 2.686440 17 H 2.686408 2.445755 3.028755 3.679942 3.408935 6 7 8 9 10 6 C 0.000000 7 H 2.686170 0.000000 8 H 2.686559 1.786536 0.000000 9 H 3.408933 1.786437 1.786538 0.000000 10 H 1.090165 3.028343 2.445801 3.680109 0.000000 11 H 1.090135 2.445386 3.028935 3.679848 1.786546 12 H 1.090132 3.679791 3.680105 4.232341 1.786542 13 N 1.509540 2.128966 2.128932 2.128994 2.128973 14 C 2.464566 2.686555 3.408426 2.685984 3.408432 15 H 2.686369 2.446145 3.680137 3.028391 3.679980 16 H 3.408935 3.029226 3.679820 2.445497 4.232177 17 H 2.686465 3.680365 4.232142 3.679936 3.679941 11 12 13 14 15 11 H 0.000000 12 H 1.786440 0.000000 13 N 2.128984 2.128992 0.000000 14 C 2.686333 2.686121 1.508800 0.000000 15 H 2.445818 3.028526 2.128722 1.090328 0.000000 16 H 3.680175 3.680063 2.128752 1.090334 1.786596 17 H 3.028985 2.445690 2.128745 1.090331 1.786595 16 17 16 H 0.000000 17 H 1.786593 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 -1.383607 -0.289076 -0.529649 2 1 0 -1.680281 -1.289639 -0.214625 3 1 0 -2.076932 0.450038 -0.127913 4 1 0 -1.364003 -0.230359 -1.618049 5 6 0 0.424072 1.383672 -0.428990 6 6 0 0.971425 -1.016728 -0.548655 7 1 0 1.423814 1.582216 -0.042352 8 1 0 0.428702 1.429303 -1.518184 9 1 0 -0.282833 2.109939 -0.027489 10 1 0 0.972180 -0.952393 -1.636920 11 1 0 1.966700 -0.799208 -0.160704 12 1 0 0.656717 -2.011663 -0.233294 13 7 0 -0.000007 -0.000003 0.000252 14 6 0 -0.011891 -0.077859 1.506995 15 1 0 0.991054 0.132178 1.879556 16 1 0 -0.715829 0.659702 1.893391 17 1 0 -0.319235 -1.080152 1.806609 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6180253 4.6179541 4.6173115 ********************************************************************** 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 -- -14.64881 -10.41435 -10.41435 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19650 -0.92559 -0.92556 -0.92556 -0.80746 Alpha occ. eigenvalues -- -0.69899 -0.69898 -0.69897 -0.62247 -0.62246 Alpha occ. eigenvalues -- -0.58036 -0.58032 -0.58032 -0.57945 -0.57930 Alpha occ. eigenvalues -- -0.57929 Alpha virt. eigenvalues -- -0.13301 -0.06861 -0.06667 -0.06667 -0.06654 Alpha virt. eigenvalues -- -0.02632 -0.02632 -0.02627 -0.01164 -0.01164 Alpha virt. eigenvalues -- -0.00429 -0.00428 -0.00415 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29167 0.29682 Alpha virt. eigenvalues -- 0.29682 0.37135 0.44844 0.44845 0.44846 Alpha virt. eigenvalues -- 0.54823 0.54824 0.54826 0.62479 0.62480 Alpha virt. eigenvalues -- 0.62482 0.67851 0.67852 0.67853 0.67969 Alpha virt. eigenvalues -- 0.73003 0.73114 0.73120 0.73120 0.73823 Alpha virt. eigenvalues -- 0.73823 0.77906 0.77918 0.77918 1.03589 Alpha virt. eigenvalues -- 1.03590 1.27496 1.27498 1.27499 1.30282 Alpha virt. eigenvalues -- 1.30289 1.30290 1.58824 1.61873 1.61874 Alpha virt. eigenvalues -- 1.61909 1.63899 1.63899 1.69267 1.69268 Alpha virt. eigenvalues -- 1.69301 1.82223 1.82223 1.82232 1.83660 Alpha virt. eigenvalues -- 1.86856 1.86857 1.86864 1.90599 1.91319 Alpha virt. eigenvalues -- 1.91319 1.91322 1.92367 1.92368 2.10493 Alpha virt. eigenvalues -- 2.10494 2.10497 2.21814 2.21814 2.21822 Alpha virt. eigenvalues -- 2.40717 2.40718 2.44139 2.44140 2.44143 Alpha virt. eigenvalues -- 2.47245 2.47833 2.47834 2.47865 2.66404 Alpha virt. eigenvalues -- 2.66405 2.66407 2.71266 2.71267 2.75272 Alpha virt. eigenvalues -- 2.75273 2.75291 2.95976 3.03726 3.03766 Alpha virt. eigenvalues -- 3.03767 3.20516 3.20516 3.20530 3.23321 Alpha virt. eigenvalues -- 3.23321 3.23325 3.32454 3.32455 3.96336 Alpha virt. eigenvalues -- 4.31134 4.33175 4.33178 4.33178 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64881 -10.41435 -10.41435 -10.41434 -10.41432 1 1 C 1S 0.00000 -0.49556 -0.64803 0.50636 0.25316 2 2S -0.00003 -0.02513 -0.03277 0.02520 0.01216 3 2PX 0.00025 -0.00046 -0.00053 0.00035 0.00017 4 2PY 0.00005 0.00002 -0.00022 0.00005 0.00004 5 2PZ 0.00009 -0.00012 -0.00018 0.00026 -0.00002 6 3S -0.00017 0.00882 0.01114 -0.00710 -0.00181 7 3PX -0.00006 0.00133 0.00094 0.00012 0.00023 8 3PY -0.00001 -0.00089 0.00127 0.00027 0.00003 9 3PZ -0.00002 -0.00011 0.00017 -0.00124 0.00097 10 4XX 0.00023 0.00449 0.00579 -0.00455 -0.00240 11 4YY 0.00002 0.00431 0.00574 -0.00452 -0.00242 12 4ZZ 0.00004 0.00432 0.00569 -0.00465 -0.00234 13 4XY 0.00005 -0.00006 0.00011 0.00001 0.00001 14 4XZ 0.00010 0.00002 0.00004 -0.00008 0.00006 15 4YZ 0.00002 0.00000 0.00001 -0.00001 0.00001 16 2 H 1S -0.00002 -0.00010 0.00010 0.00000 -0.00017 17 2S -0.00004 -0.00172 -0.00112 0.00160 0.00028 18 3PX -0.00005 -0.00006 0.00000 -0.00002 -0.00002 19 3PY -0.00002 0.00011 0.00011 -0.00005 -0.00004 20 3PZ -0.00001 0.00000 -0.00007 0.00009 -0.00005 21 3 H 1S -0.00002 0.00011 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0.00000 0.00000 0.09337 114 3PZ 0.00000 0.00000 0.00000 0.02676 115 4XX -0.00254 0.00000 0.00000 0.00000 0.00135 116 4YY -0.00255 0.00000 0.00000 0.00000 0.00002 117 4ZZ -0.00769 0.00000 0.00000 0.00000 -0.00020 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.04380 0.05550 0.00253 0.00415 0.00354 122 2S 0.02315 0.04600 0.00209 0.00359 0.00330 123 3PX 0.00153 0.00002 0.00006 0.00010 0.00004 124 3PY 0.00007 0.00005 0.00063 0.00000 -0.00001 125 3PZ 0.00014 0.00023 0.00001 0.00011 0.00001 126 16 H 1S 0.04380 0.02725 0.03034 0.00460 -0.00020 127 2S 0.02315 0.02259 0.02513 0.00397 0.00024 128 3PX 0.00075 0.00006 0.00034 0.00006 0.00000 129 3PY 0.00084 0.00033 0.00003 0.00005 -0.00007 130 3PZ 0.00015 0.00012 0.00013 0.00010 -0.00003 131 17 H 1S 0.04380 0.00518 0.05487 0.00213 -0.00119 132 2S 0.02315 0.00430 0.04550 0.00189 -0.00180 133 3PX 0.00014 0.00054 0.00012 0.00001 0.00000 134 3PY 0.00152 0.00012 0.00002 0.00006 -0.00005 135 3PZ 0.00008 0.00002 0.00016 0.00017 -0.00002 116 117 118 119 120 116 4YY 0.00140 117 4ZZ -0.00022 0.00264 118 4XY 0.00000 0.00000 0.00083 119 4XZ 0.00000 0.00000 0.00000 0.00064 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00058 121 15 H 1S -0.00119 -0.00127 0.00048 0.00116 0.00005 122 2S -0.00202 -0.00172 0.00009 0.00023 0.00001 123 3PX -0.00004 -0.00009 0.00000 0.00002 0.00000 124 3PY 0.00000 -0.00001 -0.00007 0.00000 0.00001 125 3PZ -0.00002 -0.00001 0.00001 -0.00002 0.00000 126 16 H 1S 0.00007 -0.00127 0.00288 0.00062 0.00068 127 2S 0.00053 -0.00168 0.00052 0.00012 0.00014 128 3PX -0.00008 -0.00004 0.00002 0.00000 0.00002 129 3PY 0.00001 -0.00005 0.00002 0.00002 0.00000 130 3PZ -0.00002 -0.00001 0.00005 -0.00001 -0.00001 131 17 H 1S 0.00346 -0.00125 0.00100 0.00007 0.00070 132 2S 0.00325 -0.00192 0.00018 0.00001 0.00015 133 3PX -0.00002 -0.00001 -0.00005 0.00001 0.00001 134 3PY 0.00004 -0.00008 0.00001 0.00001 0.00001 135 3PZ 0.00001 -0.00001 0.00001 0.00000 -0.00002 121 122 123 124 125 121 15 H 1S 0.21391 122 2S 0.09197 0.10138 123 3PX 0.00000 0.00000 0.00043 124 3PY 0.00000 0.00000 0.00000 0.00014 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00015 126 16 H 1S -0.00040 -0.00527 0.00007 0.00002 0.00000 127 2S -0.00527 -0.01263 0.00009 0.00008 0.00000 128 3PX 0.00009 0.00022 0.00001 0.00000 0.00000 129 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 17 H 1S -0.00040 -0.00527 0.00003 0.00006 0.00000 132 2S -0.00527 -0.01263 -0.00002 0.00020 -0.00001 133 3PX 0.00007 0.00021 0.00000 0.00000 0.00000 134 3PY 0.00002 -0.00004 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 126 127 128 129 130 126 16 H 1S 0.21391 127 2S 0.09197 0.10137 128 3PX 0.00000 0.00000 0.00028 129 3PY 0.00000 0.00000 0.00000 0.00029 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 131 17 H 1S -0.00040 -0.00527 0.00000 0.00009 0.00000 132 2S -0.00527 -0.01263 -0.00004 0.00022 -0.00001 133 3PX 0.00001 0.00006 0.00000 0.00000 0.00000 134 3PY 0.00007 0.00010 0.00000 0.00001 0.00000 135 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 H 1S 0.21391 132 2S 0.09197 0.10138 133 3PX 0.00000 0.00000 0.00016 134 3PY 0.00000 0.00000 0.00000 0.00043 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69482 3 2PX 0.59188 4 2PY 0.75848 5 2PZ 0.74051 6 3S 0.60781 7 3PX 0.14755 8 3PY 0.34195 9 3PZ 0.32099 10 4XX -0.00406 11 4YY -0.00818 12 4ZZ -0.00681 13 4XY 0.00831 14 4XZ 0.00681 15 4YZ 0.00353 16 2 H 1S 0.52578 17 2S 0.28071 18 3PX 0.00222 19 3PY 0.00713 20 3PZ 0.00251 21 3 H 1S 0.52578 22 2S 0.28071 23 3PX 0.00446 24 3PY 0.00463 25 3PZ 0.00276 26 4 H 1S 0.52578 27 2S 0.28074 28 3PX 0.00148 29 3PY 0.00226 30 3PZ 0.00812 31 5 C 1S 1.99207 32 2S 0.69482 33 2PX 0.74971 34 2PY 0.59186 35 2PZ 0.74930 36 3S 0.60780 37 3PX 0.33171 38 3PY 0.14752 39 3PZ 0.33124 40 4XX -0.00841 41 4YY -0.00376 42 4ZZ -0.00690 43 4XY 0.00875 44 4XZ 0.00414 45 4YZ 0.00577 46 6 C 1S 1.99207 47 2S 0.69482 48 2PX 0.68020 49 2PY 0.67201 50 2PZ 0.73864 51 3S 0.60781 52 3PX 0.25061 53 3PY 0.24105 54 3PZ 0.31882 55 4XX -0.00722 56 4YY -0.00671 57 4ZZ -0.00679 58 4XY 0.00988 59 4XZ 0.00544 60 4YZ 0.00499 61 7 H 1S 0.52578 62 2S 0.28072 63 3PX 0.00718 64 3PY 0.00189 65 3PZ 0.00278 66 8 H 1S 0.52578 67 2S 0.28074 68 3PX 0.00222 69 3PY 0.00156 70 3PZ 0.00808 71 9 H 1S 0.52578 72 2S 0.28071 73 3PX 0.00431 74 3PY 0.00472 75 3PZ 0.00283 76 10 H 1S 0.52577 77 2S 0.28074 78 3PX 0.00190 79 3PY 0.00183 80 3PZ 0.00812 81 11 H 1S 0.52578 82 2S 0.28071 83 3PX 0.00724 84 3PY 0.00192 85 3PZ 0.00270 86 12 H 1S 0.52578 87 2S 0.28071 88 3PX 0.00213 89 3PY 0.00723 90 3PZ 0.00250 91 13 N 1S 1.99176 92 2S 0.77962 93 2PX 0.82471 94 2PY 0.82471 95 2PZ 0.82481 96 3S 0.88662 97 3PX 0.41431 98 3PY 0.41431 99 3PZ 0.41402 100 4XX -0.00287 101 4YY -0.00272 102 4ZZ -0.00211 103 4XY 0.01082 104 4XZ 0.00962 105 4YZ 0.00932 106 14 C 1S 1.99207 107 2S 0.69477 108 2PX 0.76594 109 2PY 0.76540 110 2PZ 0.55968 111 3S 0.60771 112 3PX 0.35089 113 3PY 0.35026 114 3PZ 0.10937 115 4XX -0.00853 116 4YY -0.00823 117 4ZZ -0.00090 118 4XY 0.00617 119 4XZ 0.00584 120 4YZ 0.00528 121 15 H 1S 0.52571 122 2S 0.28082 123 3PX 0.00695 124 3PY 0.00248 125 3PZ 0.00243 126 16 H 1S 0.52571 127 2S 0.28082 128 3PX 0.00460 129 3PY 0.00477 130 3PZ 0.00249 131 17 H 1S 0.52571 132 2S 0.28082 133 3PX 0.00273 134 3PY 0.00701 135 3PZ 0.00211 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928746 0.390121 0.390122 0.390119 -0.045925 -0.045921 2 H 0.390121 0.499865 -0.023041 -0.023031 0.003861 -0.002988 3 H 0.390122 -0.023041 0.499870 -0.023033 -0.002986 0.003862 4 H 0.390119 -0.023031 -0.023033 0.499894 -0.002994 -0.002992 5 C -0.045925 0.003861 -0.002986 -0.002994 4.928729 -0.045923 6 C -0.045921 -0.002988 0.003862 -0.002992 -0.045923 4.928739 7 H 0.003862 -0.000192 0.000010 0.000011 0.390121 -0.002992 8 H -0.002992 0.000011 -0.000389 0.003157 0.390121 -0.002989 9 H -0.002988 0.000010 0.003152 -0.000388 0.390123 0.003861 10 H -0.002991 -0.000389 0.000011 0.003155 -0.002988 0.390119 11 H 0.003861 0.000010 -0.000192 0.000011 -0.002993 0.390121 12 H -0.002988 0.003153 0.000010 -0.000388 0.003862 0.390120 13 N 0.240699 -0.028832 -0.028836 -0.028833 0.240694 0.240699 14 C -0.045952 -0.002985 -0.002985 0.003863 -0.045949 -0.045951 15 H 0.003866 0.000010 0.000010 -0.000192 -0.002995 -0.002997 16 H -0.002998 -0.000389 0.003156 0.000011 -0.003001 0.003866 17 H -0.002999 0.003157 -0.000389 0.000011 0.003866 -0.002999 7 8 9 10 11 12 1 C 0.003862 -0.002992 -0.002988 -0.002991 0.003861 -0.002988 2 H -0.000192 0.000011 0.000010 -0.000389 0.000010 0.003153 3 H 0.000010 -0.000389 0.003152 0.000011 -0.000192 0.000010 4 H 0.000011 0.003157 -0.000388 0.003155 0.000011 -0.000388 5 C 0.390121 0.390121 0.390123 -0.002988 -0.002993 0.003862 6 C -0.002992 -0.002989 0.003861 0.390119 0.390121 0.390120 7 H 0.499879 -0.023033 -0.023040 -0.000389 0.003157 0.000011 8 H -0.023033 0.499898 -0.023032 0.003152 -0.000388 0.000010 9 H -0.023040 -0.023032 0.499869 0.000010 0.000011 -0.000192 10 H -0.000389 0.003152 0.000010 0.499893 -0.023032 -0.023033 11 H 0.003157 -0.000388 0.000011 -0.023032 0.499873 -0.023040 12 H 0.000011 0.000010 -0.000192 -0.023033 -0.023040 0.499872 13 N -0.028837 -0.028835 -0.028834 -0.028833 -0.028835 -0.028835 14 C -0.002984 0.003864 -0.002986 0.003864 -0.002985 -0.002986 15 H 0.003155 0.000011 -0.000390 0.000011 0.003157 -0.000389 16 H -0.000389 0.000011 0.003159 -0.000192 0.000010 0.000010 17 H 0.000010 -0.000192 0.000010 0.000011 -0.000389 0.003157 13 14 15 16 17 1 C 0.240699 -0.045952 0.003866 -0.002998 -0.002999 2 H -0.028832 -0.002985 0.000010 -0.000389 0.003157 3 H -0.028836 -0.002985 0.000010 0.003156 -0.000389 4 H -0.028833 0.003863 -0.000192 0.000011 0.000011 5 C 0.240694 -0.045949 -0.002995 -0.003001 0.003866 6 C 0.240699 -0.045951 -0.002997 0.003866 -0.002999 7 H -0.028837 -0.002984 0.003155 -0.000389 0.000010 8 H -0.028835 0.003864 0.000011 0.000011 -0.000192 9 H -0.028834 -0.002986 -0.000390 0.003159 0.000010 10 H -0.028833 0.003864 0.000011 -0.000192 0.000011 11 H -0.028835 -0.002985 0.003157 0.000010 -0.000389 12 H -0.028835 -0.002986 -0.000389 0.000010 0.003157 13 N 6.780183 0.240723 -0.028855 -0.028851 -0.028851 14 C 0.240723 4.928839 0.390112 0.390112 0.390112 15 H -0.028855 0.390112 0.499959 -0.023040 -0.023040 16 H -0.028851 0.390112 -0.023040 0.499955 -0.023040 17 H -0.028851 0.390112 -0.023040 -0.023040 0.499957 Mulliken charges: 1 1 C -0.195642 2 H 0.181648 3 H 0.181648 4 H 0.181620 5 C -0.195623 6 C -0.195634 7 H 0.181641 8 H 0.181617 9 H 0.181645 10 H 0.181622 11 H 0.181644 12 H 0.181645 13 N -0.396932 14 C -0.195727 15 H 0.181608 16 H 0.181610 17 H 0.181609 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349274 5 C 0.349280 6 C 0.349277 13 N -0.396932 14 C 0.349100 Electronic spatial extent (au): = 447.0999 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0010 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8372 YY= -25.8373 ZZ= -25.8396 XY= 0.0000 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0009 YY= 0.0007 ZZ= -0.0016 XY= 0.0000 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6164 YYY= 0.5871 ZZZ= 1.1244 XYY= 0.6342 XXY= -0.4721 XXZ= -0.5998 XZZ= -0.0184 YZZ= -0.1151 YYZ= -0.5299 XYZ= 0.0295 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.6278 YYYY= -170.9893 ZZZZ= -168.3762 XXXY= -0.2496 XXXZ= 3.5955 YYYX= 0.5627 YYYZ= -2.2704 ZZZX= -0.1182 ZZZY= -0.6843 XXYY= -57.4166 XXZZ= -60.0090 YYZZ= -60.6422 XXYZ= 2.9558 YYXZ= -3.4777 ZZXY= -0.3132 N-N= 2.130956718429D+02 E-N=-9.116517727910D+02 KE= 2.120121569297D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648808 21.960527 2 O -10.414352 15.884866 3 O -10.414350 15.884866 4 O -10.414341 15.883683 5 O -10.414321 15.882164 6 O -1.196504 1.779534 7 O -0.925591 1.425342 8 O -0.925561 1.425049 9 O -0.925558 1.425056 10 O -0.807461 1.477381 11 O -0.698985 1.209995 12 O -0.698976 1.209870 13 O -0.698973 1.209877 14 O -0.622466 1.005191 15 O -0.622463 1.005197 16 O -0.580361 1.123519 17 O -0.580322 1.123960 18 O -0.580320 1.123948 19 O -0.579451 1.322210 20 O -0.579298 1.321920 21 O -0.579294 1.321924 22 V -0.133006 1.097471 23 V -0.068610 1.893300 24 V -0.066669 1.238377 25 V -0.066666 1.238354 26 V -0.066541 1.235093 27 V -0.026319 1.422451 28 V -0.026315 1.422453 29 V -0.026269 1.422332 30 V -0.011639 0.925616 31 V -0.011637 0.925616 32 V -0.004287 1.250084 33 V -0.004283 1.250144 34 V -0.004154 1.253599 35 V 0.038858 1.082498 36 V 0.038860 1.082501 37 V 0.038869 1.082393 38 V 0.291649 1.860603 39 V 0.291653 1.860622 40 V 0.291673 1.861183 41 V 0.296815 1.612244 42 V 0.296818 1.612249 43 V 0.371351 2.562393 44 V 0.448445 1.799412 45 V 0.448448 1.799435 46 V 0.448459 1.799347 47 V 0.548235 2.690141 48 V 0.548237 2.690144 49 V 0.548260 2.690720 50 V 0.624794 2.185064 51 V 0.624803 2.185152 52 V 0.624823 2.184679 53 V 0.678506 2.038972 54 V 0.678522 2.038507 55 V 0.678526 2.038529 56 V 0.679686 2.465545 57 V 0.730026 2.008617 58 V 0.731139 2.541927 59 V 0.731201 2.542726 60 V 0.731205 2.542730 61 V 0.738232 2.409560 62 V 0.738234 2.409561 63 V 0.779063 2.514980 64 V 0.779175 2.515034 65 V 0.779177 2.515032 66 V 1.035894 2.366923 67 V 1.035897 2.366925 68 V 1.274960 2.475925 69 V 1.274976 2.475899 70 V 1.274988 2.475888 71 V 1.302816 2.559911 72 V 1.302893 2.559982 73 V 1.302895 2.559986 74 V 1.588237 3.270568 75 V 1.618726 3.119360 76 V 1.618738 3.119276 77 V 1.619090 3.115614 78 V 1.638985 2.948477 79 V 1.638992 2.948483 80 V 1.692672 3.371561 81 V 1.692685 3.371504 82 V 1.693006 3.375552 83 V 1.822230 2.892554 84 V 1.822231 2.892544 85 V 1.822319 2.892433 86 V 1.836604 2.834258 87 V 1.868562 3.234741 88 V 1.868568 3.234763 89 V 1.868636 3.235075 90 V 1.905991 3.698912 91 V 1.913186 3.202470 92 V 1.913189 3.202486 93 V 1.913222 3.202604 94 V 1.923668 3.138789 95 V 1.923675 3.138798 96 V 2.104935 3.465469 97 V 2.104942 3.465482 98 V 2.104967 3.465834 99 V 2.218143 3.347251 100 V 2.218144 3.347253 101 V 2.218220 3.347357 102 V 2.407174 3.679616 103 V 2.407180 3.679622 104 V 2.441394 3.628119 105 V 2.441402 3.628079 106 V 2.441428 3.628008 107 V 2.472448 3.568861 108 V 2.478335 3.768751 109 V 2.478340 3.768698 110 V 2.478651 3.769459 111 V 2.664041 3.788396 112 V 2.664046 3.788401 113 V 2.664066 3.788451 114 V 2.712660 4.020671 115 V 2.712665 4.020682 116 V 2.752721 4.201830 117 V 2.752727 4.201849 118 V 2.752909 4.202247 119 V 2.959760 4.909396 120 V 3.037256 4.950870 121 V 3.037662 4.951462 122 V 3.037668 4.951477 123 V 3.205156 5.056340 124 V 3.205162 5.056352 125 V 3.205301 5.056813 126 V 3.233209 5.098802 127 V 3.233214 5.098806 128 V 3.233253 5.099342 129 V 3.324543 5.147082 130 V 3.324547 5.147083 131 V 3.963359 10.541708 132 V 4.311341 10.095258 133 V 4.331748 10.115418 134 V 4.331776 10.115417 135 V 4.331782 10.115415 Total kinetic energy from orbitals= 2.120121569297D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NMe4f 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) 1.11520 -0.47640 3 C 1 S Ryd( 3S) 0.00132 1.10850 4 C 1 S Ryd( 4S) 0.00001 4.13155 5 C 1 px Val( 2p) 0.86010 -0.26836 6 C 1 px Ryd( 3p) 0.00323 0.41803 7 C 1 py Val( 2p) 1.26910 -0.30007 8 C 1 py Ryd( 3p) 0.00308 0.52013 9 C 1 pz Val( 2p) 1.22501 -0.29666 10 C 1 pz Ryd( 3p) 0.00309 0.50913 11 C 1 dxy Ryd( 3d) 0.00071 2.13250 12 C 1 dxz Ryd( 3d) 0.00064 1.96494 13 C 1 dyz Ryd( 3d) 0.00043 2.00964 14 C 1 dx2y2 Ryd( 3d) 0.00100 2.08713 15 C 1 dz2 Ryd( 3d) 0.00100 2.30950 16 H 2 S Val( 1S) 0.72993 -0.09189 17 H 2 S Ryd( 2S) 0.00050 0.47452 18 H 2 px Ryd( 2p) 0.00010 2.16393 19 H 2 py Ryd( 2p) 0.00033 2.72804 20 H 2 pz Ryd( 2p) 0.00007 2.21070 21 H 3 S Val( 1S) 0.72993 -0.09189 22 H 3 S Ryd( 2S) 0.00050 0.47451 23 H 3 px Ryd( 2p) 0.00024 2.39592 24 H 3 py Ryd( 2p) 0.00018 2.46301 25 H 3 pz Ryd( 2p) 0.00008 2.24373 26 H 4 S Val( 1S) 0.72995 -0.09194 27 H 4 S Ryd( 2S) 0.00050 0.47459 28 H 4 px Ryd( 2p) 0.00005 2.10334 29 H 4 py Ryd( 2p) 0.00006 2.16880 30 H 4 pz Ryd( 2p) 0.00039 2.83036 31 C 5 S Cor( 1S) 1.99947 -10.29166 32 C 5 S Val( 2S) 1.11520 -0.47639 33 C 5 S Ryd( 3S) 0.00132 1.10850 34 C 5 S Ryd( 4S) 0.00001 4.13157 35 C 5 px Val( 2p) 1.24758 -0.29840 36 C 5 px Ryd( 3p) 0.00308 0.51476 37 C 5 py Val( 2p) 0.86005 -0.26835 38 C 5 py Ryd( 3p) 0.00323 0.41803 39 C 5 pz Val( 2p) 1.24659 -0.29833 40 C 5 pz Ryd( 3p) 0.00309 0.51451 41 C 5 dxy Ryd( 3d) 0.00077 2.11242 42 C 5 dxz Ryd( 3d) 0.00048 2.03975 43 C 5 dyz Ryd( 3d) 0.00052 1.95371 44 C 5 dx2y2 Ryd( 3d) 0.00096 2.09472 45 C 5 dz2 Ryd( 3d) 0.00103 2.30314 46 C 6 S Cor( 1S) 1.99947 -10.29167 47 C 6 S Val( 2S) 1.11521 -0.47640 48 C 6 S Ryd( 3S) 0.00132 1.10851 49 C 6 S Ryd( 4S) 0.00001 4.13155 50 C 6 px Val( 2p) 1.07694 -0.28517 51 C 6 px Ryd( 3p) 0.00315 0.47216 52 C 6 py Val( 2p) 1.05683 -0.28361 53 C 6 py Ryd( 3p) 0.00315 0.46715 54 C 6 pz Val( 2p) 1.22044 -0.29631 55 C 6 pz Ryd( 3p) 0.00309 0.50800 56 C 6 dxy Ryd( 3d) 0.00101 2.05068 57 C 6 dxz Ryd( 3d) 0.00056 2.00289 58 C 6 dyz Ryd( 3d) 0.00052 1.96791 59 C 6 dx2y2 Ryd( 3d) 0.00069 2.17153 60 C 6 dz2 Ryd( 3d) 0.00099 2.31068 61 H 7 S Val( 1S) 0.72994 -0.09190 62 H 7 S Ryd( 2S) 0.00050 0.47453 63 H 7 px Ryd( 2p) 0.00034 2.72752 64 H 7 py Ryd( 2p) 0.00008 2.13330 65 H 7 pz Ryd( 2p) 0.00008 2.24183 66 H 8 S Val( 1S) 0.72995 -0.09194 67 H 8 S Ryd( 2S) 0.00050 0.47458 68 H 8 px Ryd( 2p) 0.00006 2.16408 69 H 8 py Ryd( 2p) 0.00006 2.10681 70 H 8 pz Ryd( 2p) 0.00039 2.83162 71 H 9 S Val( 1S) 0.72993 -0.09189 72 H 9 S Ryd( 2S) 0.00050 0.47452 73 H 9 px Ryd( 2p) 0.00016 2.43158 74 H 9 py Ryd( 2p) 0.00025 2.42301 75 H 9 pz Ryd( 2p) 0.00009 2.24808 76 H 10 S Val( 1S) 0.72994 -0.09194 77 H 10 S Ryd( 2S) 0.00050 0.47457 78 H 10 px Ryd( 2p) 0.00005 2.13755 79 H 10 py Ryd( 2p) 0.00005 2.13489 80 H 10 pz Ryd( 2p) 0.00039 2.83004 81 H 11 S Val( 1S) 0.72994 -0.09190 82 H 11 S Ryd( 2S) 0.00050 0.47454 83 H 11 px Ryd( 2p) 0.00037 2.71121 84 H 11 py Ryd( 2p) 0.00005 2.15443 85 H 11 pz Ryd( 2p) 0.00008 2.23701 86 H 12 S Val( 1S) 0.72993 -0.09190 87 H 12 S Ryd( 2S) 0.00050 0.47452 88 H 12 px Ryd( 2p) 0.00006 2.18376 89 H 12 py Ryd( 2p) 0.00037 2.70896 90 H 12 pz Ryd( 2p) 0.00007 2.20993 91 N 13 S Cor( 1S) 1.99950 -14.47972 92 N 13 S Val( 2S) 1.25371 -0.81909 93 N 13 S Ryd( 3S) 0.00062 1.57290 94 N 13 S Ryd( 4S) 0.00000 3.84422 95 N 13 px Val( 2p) 1.34532 -0.49710 96 N 13 px Ryd( 3p) 0.00024 0.77532 97 N 13 py Val( 2p) 1.34532 -0.49710 98 N 13 py Ryd( 3p) 0.00024 0.77532 99 N 13 pz Val( 2p) 1.34530 -0.49713 100 N 13 pz Ryd( 3p) 0.00024 0.77512 101 N 13 dxy Ryd( 3d) 0.00093 1.98743 102 N 13 dxz Ryd( 3d) 0.00083 1.87162 103 N 13 dyz Ryd( 3d) 0.00081 1.84309 104 N 13 dx2y2 Ryd( 3d) 0.00095 2.00833 105 N 13 dz2 Ryd( 3d) 0.00106 2.13949 106 C 14 S Cor( 1S) 1.99947 -10.29161 107 C 14 S Val( 2S) 1.11501 -0.47633 108 C 14 S Ryd( 3S) 0.00132 1.10824 109 C 14 S Ryd( 4S) 0.00001 4.13197 110 C 14 px Val( 2p) 1.28776 -0.30157 111 C 14 px Ryd( 3p) 0.00308 0.52489 112 C 14 py Val( 2p) 1.28643 -0.30147 113 C 14 py Ryd( 3p) 0.00308 0.52456 114 C 14 pz Val( 2p) 0.78052 -0.26210 115 C 14 pz Ryd( 3p) 0.00326 0.39794 116 C 14 dxy Ryd( 3d) 0.00068 2.17452 117 C 14 dxz Ryd( 3d) 0.00044 2.01825 118 C 14 dyz Ryd( 3d) 0.00039 1.98557 119 C 14 dx2y2 Ryd( 3d) 0.00072 2.19740 120 C 14 dz2 Ryd( 3d) 0.00154 2.12787 121 H 15 S Val( 1S) 0.72988 -0.09200 122 H 15 S Ryd( 2S) 0.00050 0.47464 123 H 15 px Ryd( 2p) 0.00031 2.72465 124 H 15 py Ryd( 2p) 0.00007 2.19391 125 H 15 pz Ryd( 2p) 0.00012 2.18368 126 H 16 S Val( 1S) 0.72988 -0.09201 127 H 16 S Ryd( 2S) 0.00050 0.47465 128 H 16 px Ryd( 2p) 0.00018 2.44375 129 H 16 py Ryd( 2p) 0.00019 2.46843 130 H 16 pz Ryd( 2p) 0.00013 2.19006 131 H 17 S Val( 1S) 0.72988 -0.09201 132 H 17 S Ryd( 2S) 0.00050 0.47465 133 H 17 px Ryd( 2p) 0.00008 2.22244 134 H 17 py Ryd( 2p) 0.00032 2.72622 135 H 17 pz Ryd( 2p) 0.00010 2.15359 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 0.72993 0.00100 0.73094 H 3 0.26906 0.00000 0.72993 0.00100 0.73094 H 4 0.26905 0.00000 0.72995 0.00100 0.73095 C 5 -0.48337 1.99947 4.46941 0.01450 6.48337 C 6 -0.48338 1.99947 4.46942 0.01449 6.48338 H 7 0.26906 0.00000 0.72994 0.00100 0.73094 H 8 0.26905 0.00000 0.72995 0.00100 0.73095 H 9 0.26906 0.00000 0.72993 0.00100 0.73094 H 10 0.26906 0.00000 0.72994 0.00100 0.73094 H 11 0.26906 0.00000 0.72994 0.00100 0.73094 H 12 0.26906 0.00000 0.72993 0.00100 0.73094 N 13 -0.29505 1.99950 5.28964 0.00591 7.29505 C 14 -0.48370 1.99947 4.46972 0.01452 6.48370 H 15 0.26912 0.00000 0.72988 0.00100 0.73088 H 16 0.26912 0.00000 0.72988 0.00100 0.73088 H 17 0.26912 0.00000 0.72988 0.00100 0.73088 ======================================================================= * Total * 1.00000 9.99736 31.92669 0.07594 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92669 ( 99.7709% of 32) Natural Minimal Basis 41.92406 ( 99.8192% of 42) Natural Rydberg Basis 0.07594 ( 0.1808% 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) C 6 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.73) H 9 1S( 0.73) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) N 13 [core]2S( 1.25)2p( 4.04) C 14 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 15 1S( 0.73) H 16 1S( 0.73) H 17 1S( 0.73) 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 41.82957 0.17043 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83222 ( 99.476% of 32) ================== ============================ Total Lewis 41.82957 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12719 ( 0.303% of 42) Rydberg non-Lewis 0.04324 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17043 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99119) 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 0.2188 0.0206 0.7884 -0.0088 -0.2553 0.0139 -0.0061 0.0026 0.0124 0.0166 0.0072 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0096 -0.0204 0.0047 2. (1.99119) 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 -0.5326 -0.0151 0.5882 -0.0155 0.3240 -0.0151 -0.0157 -0.0094 0.0119 -0.0047 -0.0051 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0174 -0.0137 -0.0064 3. (1.99119) 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 -0.0314 0.0251 -0.0498 0.0060 0.8551 -0.0057 -0.0002 0.0052 0.0031 0.0002 -0.0221 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0034 0.0004 -0.0228 4. (1.98450) BD ( 1) C 1 - N 13 ( 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 -0.8143 -0.0346 -0.1701 -0.0072 -0.3119 -0.0132 -0.0123 -0.0226 -0.0047 -0.0282 0.0128 ( 66.35%) 0.8146* N 13 s( 24.99%)p 3.00( 74.98%)d 0.00( 0.03%) 0.0000 -0.4999 0.0007 0.0000 0.7936 -0.0001 0.1658 0.0000 0.3040 0.0000 -0.0054 -0.0099 -0.0021 -0.0124 0.0056 5. (1.99119) 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 0.7862 -0.0064 0.1411 0.0220 0.3109 -0.0131 0.0026 0.0144 0.0015 0.0166 -0.0057 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0208 -0.0077 -0.0064 6. (1.99119) 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 0.0012 -0.0075 -0.0202 -0.0242 0.8569 -0.0076 0.0002 -0.0012 -0.0028 -0.0003 -0.0227 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0012 0.0047 -0.0225 7. (1.99119) BD ( 1) C 5 - H 9 ( 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 -0.5643 0.0175 0.5587 0.0146 0.3226 -0.0133 -0.0162 -0.0113 0.0097 0.0035 -0.0053 ( 36.53%) 0.6044* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0127 -0.0180 -0.0067 8. (1.98450) BD ( 1) C 5 - N 13 ( 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 -0.2496 -0.0106 -0.8143 -0.0346 0.2526 0.0107 0.0181 -0.0056 -0.0183 -0.0268 -0.0154 ( 66.35%) 0.8146* N 13 s( 24.99%)p 3.00( 74.98%)d 0.00( 0.03%) 0.0000 0.4999 -0.0007 0.0000 0.2433 0.0000 0.7937 -0.0001 -0.2463 0.0000 0.0079 -0.0025 -0.0080 -0.0117 -0.0067 9. (1.99119) BD ( 1) C 6 - H 10 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.0106 -0.0174 -0.0626 0.0191 0.8547 -0.0054 0.0000 -0.0031 0.0057 0.0003 -0.0220 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0027 -0.0015 -0.0228 10. (1.99119) BD ( 1) C 6 - H 11 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.7763 0.0035 0.1839 -0.0213 0.3133 -0.0153 0.0101 0.0142 0.0044 0.0131 -0.0054 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0222 -0.0015 -0.0061 11. (1.99119) BD ( 1) C 6 - H 12 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.2602 -0.0218 0.7755 0.0043 -0.2558 0.0142 -0.0131 0.0048 0.0118 0.0118 0.0072 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0035 -0.0223 0.0047 12. (1.98450) BD ( 1) C 6 - N 13 ( 33.65%) 0.5801* C 6 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5717 -0.0243 0.5983 0.0254 0.3230 0.0137 -0.0305 -0.0165 0.0172 -0.0014 -0.0122 ( 66.35%) 0.8146* N 13 s( 24.99%)p 3.00( 74.98%)d 0.00( 0.03%) 0.0000 0.4999 -0.0007 0.0000 0.5572 -0.0001 -0.5832 0.0001 -0.3149 0.0000 -0.0134 -0.0072 0.0075 -0.0006 -0.0054 13. (1.98454) BD ( 1) N 13 - C 14 ( 66.34%) 0.8145* N 13 s( 25.03%)p 2.99( 74.94%)d 0.00( 0.03%) 0.0000 0.5003 -0.0007 0.0000 -0.0068 0.0000 -0.0447 0.0000 0.8645 -0.0001 0.0000 -0.0002 -0.0016 0.0000 0.0177 ( 33.66%) 0.5802* C 14 s( 20.80%)p 3.80( 79.03%)d 0.01( 0.16%) 0.0003 0.4555 -0.0238 0.0026 0.0070 0.0003 0.0458 0.0020 -0.8870 -0.0378 0.0000 -0.0006 -0.0036 -0.0001 0.0404 14. (1.99116) BD ( 1) C 14 - H 15 ( 63.47%) 0.7967* C 14 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.7937 -0.0143 0.1671 -0.0043 0.2773 0.0218 0.0076 0.0087 0.0019 0.0169 -0.0100 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0196 -0.0039 -0.0114 15. (1.99116) BD ( 1) C 14 - H 16 ( 63.47%) 0.7967* C 14 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.5568 0.0097 0.5845 -0.0117 0.2882 0.0216 -0.0184 -0.0064 0.0069 -0.0010 -0.0098 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0138 -0.0142 -0.0117 16. (1.99116) BD ( 1) C 14 - H 17 ( 63.47%) 0.7967* C 14 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.2430 0.0041 -0.7921 0.0127 0.2195 0.0228 0.0107 -0.0019 -0.0061 -0.0158 -0.0110 ( 36.53%) 0.6044* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0061 0.0199 -0.0100 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 -0.0001 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 6 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 20. (1.99950) CR ( 1) N 13 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 21. (1.99946) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 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 -0.0042 -0.1840 0.0214 0.9307 -0.0006 -0.0272 0.2841 -0.0067 0.0241 -0.1308 -0.0176 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0005 0.0000 0.0077 0.3316 0.0009 0.0396 -0.0205 -0.8884 0.0071 -0.1971 -0.0289 0.0522 -0.2373 24. (0.00145) RY*( 3) C 1 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 0.0401 -0.5569 0.0084 -0.1163 0.0154 -0.2127 0.0400 0.0734 0.0153 0.0914 -0.0413 25. (0.00027) RY*( 4) C 1 s( 36.87%)p 1.64( 60.48%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1909 -0.0310 0.7122 -0.0065 0.1488 -0.0119 0.2726 0.0495 0.0910 0.0190 0.1132 -0.0510 26. (0.00001) RY*( 5) C 1 s( 0.47%)p17.55( 8.31%)d99.99( 91.22%) 27. (0.00001) RY*( 6) C 1 s( 1.70%)p 2.47( 4.19%)d55.52( 94.12%) 28. (0.00001) RY*( 7) C 1 s( 0.07%)p 2.21( 0.16%)d99.99( 99.77%) 29. (0.00002) RY*( 8) C 1 s( 2.83%)p 0.71( 2.00%)d33.61( 95.17%) 30. (0.00001) RY*( 9) C 1 s( 0.56%)p 9.85( 5.54%)d99.99( 93.90%) 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 -0.0194 -0.0409 0.0095 33. (0.00005) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) 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 -0.0349 0.0274 0.0129 37. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) 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 -0.0069 0.0007 -0.0457 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 0.0000 0.0000 0.0210 0.9096 -0.0062 -0.2689 0.0007 0.0318 -0.2602 -0.0007 -0.0076 -0.1760 0.0092 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0005 0.0000 -0.0011 -0.0472 -0.0062 -0.2673 -0.0209 -0.9094 0.0099 0.0651 0.2194 -0.0354 -0.2122 46. (0.00145) RY*( 3) C 5 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 -0.0123 0.1706 -0.0401 0.5569 0.0125 -0.1722 0.0587 -0.0182 -0.0595 -0.0867 -0.0497 47. (0.00027) RY*( 4) C 5 s( 36.87%)p 1.64( 60.48%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1909 0.0095 -0.2183 0.0310 -0.7122 -0.0096 0.2208 0.0726 -0.0226 -0.0738 -0.1073 -0.0614 48. (0.00001) RY*( 5) C 5 s( 1.05%)p 6.74( 7.10%)d87.20( 91.84%) 49. (0.00001) RY*( 6) C 5 s( 0.10%)p 4.98( 0.51%)d99.99( 99.38%) 50. (0.00001) RY*( 7) C 5 s( 1.04%)p 4.92( 5.11%)d90.48( 93.86%) 51. (0.00002) RY*( 8) C 5 s( 2.61%)p 1.19( 3.11%)d36.15( 94.28%) 52. (0.00001) RY*( 9) C 5 s( 0.83%)p 5.22( 4.35%)d99.99( 94.81%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00304) RY*( 1) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0159 0.6904 0.0150 0.6510 0.0004 0.0160 0.0217 0.0154 0.0249 -0.3122 -0.0043 55. (0.00304) RY*( 2) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0005 0.0000 -0.0052 -0.2257 0.0060 0.2611 -0.0204 -0.8841 -0.0527 0.1410 -0.1313 -0.0039 -0.2426 56. (0.00145) RY*( 3) C 6 s( 61.20%)p 0.61( 37.07%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 -0.0281 0.3910 0.0294 -0.4092 0.0159 -0.2203 -0.0987 -0.0534 0.0558 -0.0045 -0.0396 57. (0.00027) RY*( 4) C 6 s( 36.87%)p 1.64( 60.48%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1909 0.0217 -0.5000 -0.0228 0.5233 -0.0123 0.2824 -0.1222 -0.0662 0.0692 -0.0056 -0.0488 58. (0.00002) RY*( 5) C 6 s( 3.27%)p 0.14( 0.46%)d29.43( 96.27%) 59. (0.00001) RY*( 6) C 6 s( 0.88%)p 2.57( 2.26%)d99.99( 96.86%) 60. (0.00001) RY*( 7) C 6 s( 0.92%)p 2.07( 1.91%)d99.99( 97.17%) 61. (0.00001) RY*( 8) C 6 s( 0.00%)p 1.00( 9.79%)d 9.21( 90.20%) 62. (0.00001) RY*( 9) C 6 s( 0.56%)p10.34( 5.77%)d99.99( 93.68%) 63. (0.00000) RY*(10) C 6 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 64. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0416 0.0155 0.0128 65. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 68. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0025 0.0095 -0.0452 69. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 72. (0.00050) RY*( 1) H 9 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0254 0.0362 0.0134 73. (0.00005) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 74. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 9 s( 0.26%)p99.99( 99.74%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0054 -0.0031 -0.0458 77. (0.00005) 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 0.0444 0.0029 0.0122 81. (0.00005) 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 -0.0069 -0.0447 0.0094 85. (0.00005) 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. (0.00070) RY*( 1) N 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0001 -0.4241 0.7921 -0.0275 -0.4380 0.0079 89. (0.00070) RY*( 2) N 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0005 0.0000 0.0001 0.4201 0.0648 0.8353 -0.3406 0.0746 90. (0.00062) RY*( 3) N 13 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.02%) 0.0000 0.0014 0.9999 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0003 0.0044 -0.0001 0.0004 0.0011 0.0003 -0.0140 91. (0.00058) RY*( 4) N 13 s( 0.00%)p 1.00( 5.78%)d16.31( 94.22%) 0.0000 0.0000 0.0003 0.0000 0.0136 0.1624 -0.0146 -0.1754 -0.0012 -0.0149 0.7741 0.4195 -0.4072 0.0350 -0.0035 92. (0.00058) RY*( 5) N 13 s( 0.00%)p 1.00( 5.77%)d16.33( 94.23%) 0.0000 0.0000 0.0008 0.0000 -0.0147 -0.1759 -0.0135 -0.1614 -0.0015 -0.0176 0.0827 -0.4133 -0.3379 -0.8065 -0.0041 93. (0.00058) RY*( 6) N 13 s( 0.02%)p99.99( 5.70%)d99.99( 94.28%) 0.0000 0.0000 0.0147 0.0002 0.0003 0.0029 0.0019 0.0229 -0.0199 -0.2368 -0.0241 -0.0110 -0.0633 0.0248 0.9682 94. (0.00022) RY*( 7) N 13 s( 0.00%)p 1.00( 94.34%)d 0.06( 5.66%) 0.0000 0.0000 0.0009 0.0002 0.0000 0.0006 0.0000 0.0055 0.0048 -0.9712 -0.0068 0.0038 0.0272 0.0072 -0.2362 95. (0.00022) RY*( 8) N 13 s( 0.00%)p 1.00( 94.27%)d 0.06( 5.73%) 0.0000 0.0000 0.0001 0.0000 0.0048 -0.9709 0.0000 -0.0020 0.0000 -0.0007 0.1139 0.1455 -0.0067 0.1519 0.0030 96. (0.00022) RY*( 9) N 13 s( 0.00%)p 1.00( 94.27%)d 0.06( 5.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0019 -0.0048 0.9709 0.0000 0.0054 0.1542 0.0076 -0.1289 -0.1279 -0.0228 97. (0.00000) RY*(10) N 13 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 98. (0.00305) RY*( 1) C 14 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0000 0.0000 0.0219 0.9490 0.0001 0.0031 0.0002 0.0077 -0.0388 -0.3048 0.0023 -0.0667 -0.0041 99. (0.00305) RY*( 2) C 14 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0035 0.0219 0.9477 0.0011 0.0489 0.0713 0.0044 -0.2969 -0.0699 -0.0268 100. (0.00145) RY*( 3) C 14 s( 61.15%)p 0.61( 37.12%)d 0.03( 1.73%) 0.0000 -0.0060 0.7819 0.0073 0.0003 -0.0048 0.0023 -0.0314 -0.0438 0.6069 0.0001 -0.0018 -0.0118 -0.0003 0.1312 101. (0.00027) RY*( 4) C 14 s( 36.90%)p 1.64( 60.43%)d 0.07( 2.67%) 0.0000 0.0159 0.5763 0.1914 -0.0003 0.0061 -0.0017 0.0401 0.0338 -0.7756 0.0001 -0.0023 -0.0146 -0.0003 0.1629 102. (0.00001) RY*( 5) C 14 s( 0.00%)p 1.00( 0.75%)d99.99( 99.25%) 103. (0.00001) RY*( 6) C 14 s( 0.00%)p 1.00( 9.36%)d 9.68( 90.64%) 104. (0.00001) RY*( 7) C 14 s( 0.04%)p99.99( 8.83%)d99.99( 91.13%) 105. (0.00001) RY*( 8) C 14 s( 0.00%)p 1.00( 0.90%)d99.99( 99.10%) 106. (0.00002) RY*( 9) C 14 s( 5.62%)p 0.07( 0.37%)d16.73( 94.01%) 107. (0.00000) RY*(10) C 14 s( 96.27%)p 0.02( 2.37%)d 0.01( 1.36%) 108. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0393 0.0078 0.0232 109. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 112. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0277 0.0285 0.0238 113. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 114. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 116. (0.00050) RY*( 1) H 17 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0121 -0.0398 0.0204 117. (0.00006) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 118. (0.00005) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 17 s( 0.26%)p99.99( 99.74%) 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 -0.2188 -0.0206 -0.7884 0.0088 0.2553 -0.0139 0.0061 -0.0026 -0.0124 -0.0166 -0.0072 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0096 0.0204 -0.0047 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 0.5326 0.0151 -0.5882 0.0155 -0.3240 0.0151 0.0157 0.0094 -0.0119 0.0047 0.0051 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0174 0.0137 0.0064 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 0.0314 -0.0251 0.0498 -0.0060 -0.8551 0.0057 0.0002 -0.0052 -0.0031 -0.0002 0.0221 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0034 -0.0004 0.0228 123. (0.01805) BD*( 1) C 1 - N 13 ( 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 -0.8143 -0.0346 -0.1701 -0.0072 -0.3119 -0.0132 -0.0123 -0.0226 -0.0047 -0.0282 0.0128 ( 33.65%) -0.5801* N 13 s( 24.99%)p 3.00( 74.98%)d 0.00( 0.03%) 0.0000 -0.4999 0.0007 0.0000 0.7936 -0.0001 0.1658 0.0000 0.3040 0.0000 -0.0054 -0.0099 -0.0021 -0.0124 0.0056 124. (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 -0.7862 0.0064 -0.1411 -0.0220 -0.3109 0.0131 -0.0026 -0.0144 -0.0015 -0.0166 0.0057 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0208 0.0077 0.0064 125. (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 -0.0012 0.0075 0.0202 0.0242 -0.8569 0.0076 -0.0002 0.0012 0.0028 0.0003 0.0227 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0012 -0.0047 0.0225 126. (0.00458) BD*( 1) C 5 - H 9 ( 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 0.5643 -0.0175 -0.5587 -0.0146 -0.3226 0.0133 0.0162 0.0113 -0.0097 -0.0035 0.0053 ( 63.47%) -0.7967* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0127 0.0180 0.0067 127. (0.01805) BD*( 1) C 5 - N 13 ( 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 -0.2496 -0.0106 -0.8143 -0.0346 0.2526 0.0107 0.0181 -0.0056 -0.0183 -0.0268 -0.0154 ( 33.65%) -0.5801* N 13 s( 24.99%)p 3.00( 74.98%)d 0.00( 0.03%) 0.0000 0.4999 -0.0007 0.0000 0.2433 0.0000 0.7937 -0.0001 -0.2463 0.0000 0.0079 -0.0025 -0.0080 -0.0117 -0.0067 128. (0.00458) BD*( 1) C 6 - H 10 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.0106 0.0174 0.0626 -0.0191 -0.8547 0.0054 0.0000 0.0031 -0.0057 -0.0003 0.0220 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0027 0.0015 0.0228 129. (0.00458) BD*( 1) C 6 - H 11 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.7763 -0.0035 -0.1839 0.0213 -0.3133 0.0153 -0.0101 -0.0142 -0.0044 -0.0131 0.0054 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0222 0.0015 0.0061 130. (0.00458) BD*( 1) C 6 - H 12 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.2602 0.0218 -0.7755 -0.0043 0.2558 -0.0142 0.0131 -0.0048 -0.0118 -0.0118 -0.0072 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0035 0.0223 -0.0047 131. (0.01805) BD*( 1) C 6 - N 13 ( 66.35%) 0.8146* C 6 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5717 -0.0243 0.5983 0.0254 0.3230 0.0137 -0.0305 -0.0165 0.0172 -0.0014 -0.0122 ( 33.65%) -0.5801* N 13 s( 24.99%)p 3.00( 74.98%)d 0.00( 0.03%) 0.0000 0.4999 -0.0007 0.0000 0.5572 -0.0001 -0.5832 0.0001 -0.3149 0.0000 -0.0134 -0.0072 0.0075 -0.0006 -0.0054 132. (0.01801) BD*( 1) N 13 - C 14 ( 33.66%) 0.5802* N 13 s( 25.03%)p 2.99( 74.94%)d 0.00( 0.03%) 0.0000 -0.5003 0.0007 0.0000 0.0068 0.0000 0.0447 0.0000 -0.8645 0.0001 0.0000 0.0002 0.0016 0.0000 -0.0177 ( 66.34%) -0.8145* C 14 s( 20.80%)p 3.80( 79.03%)d 0.01( 0.16%) -0.0003 -0.4555 0.0238 -0.0026 -0.0070 -0.0003 -0.0458 -0.0020 0.8870 0.0378 0.0000 0.0006 0.0036 0.0001 -0.0404 133. (0.00460) BD*( 1) C 14 - H 15 ( 36.53%) 0.6044* C 14 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.7937 0.0143 -0.1671 0.0043 -0.2773 -0.0218 -0.0076 -0.0087 -0.0019 -0.0169 0.0100 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0196 0.0039 0.0114 134. (0.00460) BD*( 1) C 14 - H 16 ( 36.53%) 0.6044* C 14 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.5568 -0.0097 -0.5845 0.0117 -0.2882 -0.0216 0.0184 0.0064 -0.0069 0.0010 0.0098 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0138 0.0142 0.0117 135. (0.00460) BD*( 1) C 14 - H 17 ( 36.53%) 0.6044* C 14 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.2430 -0.0041 0.7921 -0.0127 -0.2195 -0.0228 -0.0107 0.0019 0.0061 0.0158 0.0110 ( 63.47%) -0.7967* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0061 -0.0199 0.0100 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 /127. BD*( 1) C 5 - N 13 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 6 - N 13 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /132. BD*( 1) N 13 - C 14 2.62 0.77 0.040 4. BD ( 1) C 1 - N 13 / 44. RY*( 1) C 5 1.01 1.60 0.036 4. BD ( 1) C 1 - N 13 / 54. RY*( 1) C 6 0.93 1.60 0.035 4. BD ( 1) C 1 - N 13 / 98. RY*( 1) C 14 1.22 1.60 0.040 4. BD ( 1) C 1 - N 13 /124. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 13 /127. BD*( 1) C 5 - N 13 0.66 0.97 0.023 4. BD ( 1) C 1 - N 13 /129. BD*( 1) C 6 - H 11 1.08 1.18 0.032 4. BD ( 1) C 1 - N 13 /131. BD*( 1) C 6 - N 13 0.66 0.97 0.023 4. BD ( 1) C 1 - N 13 /132. BD*( 1) N 13 - C 14 0.67 0.97 0.023 4. BD ( 1) C 1 - N 13 /133. BD*( 1) C 14 - H 15 1.09 1.18 0.032 5. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 13 2.62 0.77 0.040 6. BD ( 1) C 5 - H 8 /132. BD*( 1) N 13 - C 14 2.62 0.77 0.040 7. BD ( 1) C 5 - H 9 /131. BD*( 1) C 6 - N 13 2.62 0.77 0.040 8. BD ( 1) C 5 - N 13 / 22. RY*( 1) C 1 1.05 1.60 0.037 8. BD ( 1) C 5 - N 13 / 54. RY*( 1) C 6 0.99 1.60 0.036 8. BD ( 1) C 5 - N 13 / 99. RY*( 2) C 14 1.17 1.60 0.039 8. BD ( 1) C 5 - N 13 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 8. BD ( 1) C 5 - N 13 /123. BD*( 1) C 1 - N 13 0.66 0.97 0.023 8. BD ( 1) C 5 - N 13 /130. BD*( 1) C 6 - H 12 1.08 1.18 0.032 8. BD ( 1) C 5 - N 13 /131. BD*( 1) C 6 - N 13 0.66 0.97 0.023 8. BD ( 1) C 5 - N 13 /132. BD*( 1) N 13 - C 14 0.67 0.97 0.023 8. BD ( 1) C 5 - N 13 /135. BD*( 1) C 14 - H 17 1.09 1.18 0.032 9. BD ( 1) C 6 - H 10 /132. BD*( 1) N 13 - C 14 2.62 0.77 0.040 10. BD ( 1) C 6 - H 11 /123. BD*( 1) C 1 - N 13 2.62 0.77 0.040 11. BD ( 1) C 6 - H 12 /127. BD*( 1) C 5 - N 13 2.62 0.77 0.040 12. BD ( 1) C 6 - N 13 / 22. RY*( 1) C 1 0.86 1.60 0.033 12. BD ( 1) C 6 - N 13 / 44. RY*( 1) C 5 0.91 1.60 0.034 12. BD ( 1) C 6 - N 13 / 98. RY*( 1) C 14 0.59 1.60 0.027 12. BD ( 1) C 6 - N 13 / 99. RY*( 2) C 14 0.69 1.60 0.030 12. BD ( 1) C 6 - N 13 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 12. BD ( 1) C 6 - N 13 /123. BD*( 1) C 1 - N 13 0.66 0.97 0.023 12. BD ( 1) C 6 - N 13 /126. BD*( 1) C 5 - H 9 1.08 1.18 0.032 12. BD ( 1) C 6 - N 13 /127. BD*( 1) C 5 - N 13 0.66 0.97 0.023 12. BD ( 1) C 6 - N 13 /132. BD*( 1) N 13 - C 14 0.67 0.97 0.023 12. BD ( 1) C 6 - N 13 /134. BD*( 1) C 14 - H 16 1.09 1.18 0.032 13. BD ( 1) N 13 - C 14 / 23. RY*( 2) C 1 1.27 1.60 0.040 13. BD ( 1) N 13 - C 14 / 45. RY*( 2) C 5 1.28 1.60 0.040 13. BD ( 1) N 13 - C 14 / 55. RY*( 2) C 6 1.28 1.60 0.041 13. BD ( 1) N 13 - C 14 /122. BD*( 1) C 1 - H 4 1.08 1.19 0.032 13. BD ( 1) N 13 - C 14 /123. BD*( 1) C 1 - N 13 0.67 0.97 0.023 13. BD ( 1) N 13 - C 14 /125. BD*( 1) C 5 - H 8 1.08 1.19 0.032 13. BD ( 1) N 13 - C 14 /127. BD*( 1) C 5 - N 13 0.67 0.97 0.023 13. BD ( 1) N 13 - C 14 /128. BD*( 1) C 6 - H 10 1.08 1.19 0.032 13. BD ( 1) N 13 - C 14 /131. BD*( 1) C 6 - N 13 0.67 0.97 0.023 14. BD ( 1) C 14 - H 15 /123. BD*( 1) C 1 - N 13 2.63 0.77 0.040 15. BD ( 1) C 14 - H 16 /131. BD*( 1) C 6 - N 13 2.63 0.77 0.040 16. BD ( 1) C 14 - H 17 /127. BD*( 1) C 5 - N 13 2.63 0.77 0.040 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 / 95. RY*( 8) N 13 0.75 11.08 0.081 18. CR ( 1) C 5 / 64. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 68. RY*( 1) H 8 0.53 10.76 0.067 18. CR ( 1) C 5 / 72. RY*( 1) H 9 0.53 10.76 0.067 18. CR ( 1) C 5 / 96. RY*( 9) N 13 0.74 11.08 0.081 19. CR ( 1) C 6 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 6 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 6 / 84. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) N 13 / 24. RY*( 3) C 1 0.77 15.39 0.097 20. CR ( 1) N 13 / 46. RY*( 3) C 5 0.77 15.39 0.097 20. CR ( 1) N 13 / 56. RY*( 3) C 6 0.77 15.39 0.097 20. CR ( 1) N 13 /100. RY*( 3) C 14 0.78 15.39 0.098 21. CR ( 1) C 14 / 94. RY*( 7) N 13 0.89 11.08 0.089 21. CR ( 1) C 14 /108. RY*( 1) H 15 0.53 10.76 0.067 21. CR ( 1) C 14 /112. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) C 14 /116. RY*( 1) H 17 0.53 10.76 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99119 -0.71144 127(v) 2. BD ( 1) C 1 - H 3 1.99119 -0.71143 131(v) 3. BD ( 1) C 1 - H 4 1.99119 -0.71143 132(v) 4. BD ( 1) C 1 - N 13 1.98450 -0.90678 98(v),133(v),124(v),129(v) 44(v),54(v),132(g),127(g) 131(g) 5. BD ( 1) C 5 - H 7 1.99119 -0.71143 123(v) 6. BD ( 1) C 5 - H 8 1.99119 -0.71143 132(v) 7. BD ( 1) C 5 - H 9 1.99119 -0.71144 131(v) 8. BD ( 1) C 5 - N 13 1.98450 -0.90680 99(v),135(v),120(v),130(v) 22(v),54(v),132(g),123(g) 131(g) 9. BD ( 1) C 6 - H 10 1.99119 -0.71143 132(v) 10. BD ( 1) C 6 - H 11 1.99119 -0.71143 123(v) 11. BD ( 1) C 6 - H 12 1.99119 -0.71143 127(v) 12. BD ( 1) C 6 - N 13 1.98450 -0.90678 134(v),126(v),121(v),44(v) 22(v),99(v),132(g),123(g) 127(g),98(v) 13. BD ( 1) N 13 - C 14 1.98454 -0.90742 55(v),45(v),23(v),122(v) 125(v),128(v),127(g),131(g) 123(g) 14. BD ( 1) C 14 - H 15 1.99116 -0.71130 123(v) 15. BD ( 1) C 14 - H 16 1.99116 -0.71130 131(v) 16. BD ( 1) C 14 - H 17 1.99116 -0.71130 127(v) 17. CR ( 1) C 1 1.99946 -10.29152 95(v),32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29152 96(v),64(v),68(v),72(v) 19. CR ( 1) C 6 1.99946 -10.29153 76(v),80(v),84(v) 20. CR ( 1) N 13 1.99950 -14.47986 100(v),24(v),46(v),56(v) 21. CR ( 1) C 14 1.99946 -10.29147 94(v),108(v),112(v),116(v) 22. RY*( 1) C 1 0.00304 0.69102 23. RY*( 2) C 1 0.00304 0.69099 24. RY*( 3) C 1 0.00145 0.91461 25. RY*( 4) C 1 0.00027 0.83209 26. RY*( 5) C 1 0.00001 1.99059 27. RY*( 6) C 1 0.00001 1.91387 28. RY*( 7) C 1 0.00001 2.01391 29. RY*( 8) C 1 0.00002 2.04756 30. RY*( 9) C 1 0.00001 2.17956 31. RY*( 10) C 1 0.00000 3.88492 32. RY*( 1) H 2 0.00050 0.46980 33. RY*( 2) H 2 0.00005 2.16291 34. RY*( 3) H 2 0.00005 2.16726 35. RY*( 4) H 2 0.00000 2.77218 36. RY*( 1) H 3 0.00050 0.46979 37. RY*( 2) H 3 0.00005 2.16362 38. RY*( 3) H 3 0.00005 2.16655 39. RY*( 4) H 3 0.00000 2.77218 40. RY*( 1) H 4 0.00050 0.46987 41. RY*( 2) H 4 0.00005 2.16039 42. RY*( 3) H 4 0.00006 2.16974 43. RY*( 4) H 4 0.00000 2.77207 44. RY*( 1) C 5 0.00304 0.69102 45. RY*( 2) C 5 0.00304 0.69100 46. RY*( 3) C 5 0.00145 0.91462 47. RY*( 4) C 5 0.00027 0.83209 48. RY*( 5) C 5 0.00001 1.99373 49. RY*( 6) C 5 0.00001 2.03081 50. RY*( 7) C 5 0.00001 1.89044 51. RY*( 8) C 5 0.00002 2.04038 52. RY*( 9) C 5 0.00001 2.19015 53. RY*( 10) C 5 0.00000 3.88491 54. RY*( 1) C 6 0.00304 0.69102 55. RY*( 2) C 6 0.00304 0.69101 56. RY*( 3) C 6 0.00145 0.91465 57. RY*( 4) C 6 0.00027 0.83205 58. RY*( 5) C 6 0.00002 2.04787 59. RY*( 6) C 6 0.00001 1.97438 60. RY*( 7) C 6 0.00001 1.94954 61. RY*( 8) C 6 0.00001 1.99766 62. RY*( 9) C 6 0.00001 2.17600 63. RY*( 10) C 6 0.00000 3.88494 64. RY*( 1) H 7 0.00050 0.46982 65. RY*( 2) H 7 0.00005 2.16271 66. RY*( 3) H 7 0.00005 2.16747 67. RY*( 4) H 7 0.00000 2.77216 68. RY*( 1) H 8 0.00050 0.46986 69. RY*( 2) H 8 0.00006 2.16942 70. RY*( 3) H 8 0.00005 2.16069 71. RY*( 4) H 8 0.00000 2.77209 72. RY*( 1) H 9 0.00050 0.46980 73. RY*( 2) H 9 0.00005 2.16286 74. RY*( 3) H 9 0.00005 2.16732 75. RY*( 4) H 9 0.00000 2.77218 76. RY*( 1) H 10 0.00050 0.46985 77. RY*( 2) H 10 0.00005 2.16537 78. RY*( 3) H 10 0.00005 2.16473 79. RY*( 4) H 10 0.00000 2.77208 80. RY*( 1) H 11 0.00050 0.46982 81. RY*( 2) H 11 0.00005 2.16355 82. RY*( 3) H 11 0.00005 2.16664 83. RY*( 4) H 11 0.00000 2.77215 84. RY*( 1) H 12 0.00050 0.46980 85. RY*( 2) H 12 0.00005 2.16311 86. RY*( 3) H 12 0.00005 2.16706 87. RY*( 4) H 12 0.00000 2.77217 88. RY*( 1) N 13 0.00070 1.71284 89. RY*( 2) N 13 0.00070 1.71284 90. RY*( 3) N 13 0.00062 1.57270 91. RY*( 4) N 13 0.00058 2.12398 92. RY*( 5) N 13 0.00058 2.12407 93. RY*( 6) N 13 0.00058 2.12516 94. RY*( 7) N 13 0.00022 0.78949 95. RY*( 8) N 13 0.00022 0.79021 96. RY*( 9) N 13 0.00022 0.79023 97. RY*( 10) N 13 0.00000 3.84423 98. RY*( 1) C 14 0.00305 0.69136 99. RY*( 2) C 14 0.00305 0.69135 100. RY*( 3) C 14 0.00145 0.91395 101. RY*( 4) C 14 0.00027 0.83322 102. RY*( 5) C 14 0.00001 2.14178 103. RY*( 6) C 14 0.00001 1.88291 104. RY*( 7) C 14 0.00001 1.85833 105. RY*( 8) C 14 0.00001 2.15110 106. RY*( 9) C 14 0.00002 2.11068 107. RY*( 10) C 14 0.00000 3.88453 108. RY*( 1) H 15 0.00050 0.46993 109. RY*( 2) H 15 0.00006 2.16993 110. RY*( 3) H 15 0.00005 2.16006 111. RY*( 4) H 15 0.00000 2.77193 112. RY*( 1) H 16 0.00050 0.46994 113. RY*( 2) H 16 0.00006 2.17025 114. RY*( 3) H 16 0.00005 2.15976 115. RY*( 4) H 16 0.00000 2.77191 116. RY*( 1) H 17 0.00050 0.46994 117. RY*( 2) H 17 0.00006 2.17025 118. RY*( 3) H 17 0.00005 2.15976 119. RY*( 4) H 17 0.00000 2.77192 120. BD*( 1) C 1 - H 2 0.00458 0.27788 121. BD*( 1) C 1 - H 3 0.00458 0.27788 122. BD*( 1) C 1 - H 4 0.00458 0.27781 123. BD*( 1) C 1 - N 13 0.01805 0.06142 124. BD*( 1) C 5 - H 7 0.00458 0.27787 125. BD*( 1) C 5 - H 8 0.00458 0.27782 126. BD*( 1) C 5 - H 9 0.00458 0.27788 127. BD*( 1) C 5 - N 13 0.01805 0.06144 128. BD*( 1) C 6 - H 10 0.00458 0.27781 129. BD*( 1) C 6 - H 11 0.00458 0.27787 130. BD*( 1) C 6 - H 12 0.00458 0.27787 131. BD*( 1) C 6 - N 13 0.01805 0.06142 132. BD*( 1) N 13 - C 14 0.01801 0.06218 133. BD*( 1) C 14 - H 15 0.00460 0.27758 134. BD*( 1) C 14 - H 16 0.00460 0.27757 135. BD*( 1) C 14 - H 17 0.00460 0.27758 ------------------------------- Total Lewis 41.82957 ( 99.5942%) Valence non-Lewis 0.12719 ( 0.3028%) Rydberg non-Lewis 0.04324 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-126|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)|JC22 16|03-May-2018|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=conn ectivity integral=grid=ultrafine||NMe4f||1,1|C,-3.258929775,0.45485077 76,0.0197264212|H,-3.6224108836,1.4825827579,0.0251685127|H,-3.6222647 43,-0.0652491582,-0.8667631218|H,-3.5906101356,-0.0636644649,0.9194923 055|C,-1.2321761341,-0.9476526495,-0.0145989417|C,-1.2323341127,1.1880 334107,1.2161244087|H,-0.1424236158,-0.9255147131,-0.033083209|H,-1.58 04827177,-1.4552277026,0.8851212268|H,-1.6106182367,-1.4567397069,-0.9 011620079|H,-1.5802794395,0.6638291346,2.1064069018|H,-0.1425875893,1. 1934408434,1.1875484337|H,-1.6112593275,2.2101825006,1.2122227405|N,-1 .7497062723,0.4703571736,-0.006976781|C,-1.2757913644,1.1856203738,-1. 2480572237|H,-0.1855233377,1.1914668017,-1.2578916749|H,-1.6543162823, 0.6599721832,-2.1251205174|H,-1.6545723028,2.2079327582,-1.2330829035| |Version=EM64W-G09RevD.01|State=1-A|HF=-214.1812712|RMSD=7.912e-009|RM SF=7.496e-005|Dipole=-0.0001452,-0.0001758,0.0003317|Quadrupole=0.0004 321,0.0001561,-0.0005882,-0.0002665,0.0005264,0.0006629|PG=C01 [X(C4H1 2N1)]||@ TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 0 days 0 hours 4 minutes 26.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 20:16:25 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jc2216\2ndYrLab\NMe4.chk" ----- NMe4f ----- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.258929775,0.4548507776,0.0197264212 H,0,-3.6224108836,1.4825827579,0.0251685127 H,0,-3.622264743,-0.0652491582,-0.8667631218 H,0,-3.5906101356,-0.0636644649,0.9194923055 C,0,-1.2321761341,-0.9476526495,-0.0145989417 C,0,-1.2323341127,1.1880334107,1.2161244087 H,0,-0.1424236158,-0.9255147131,-0.033083209 H,0,-1.5804827177,-1.4552277026,0.8851212268 H,0,-1.6106182367,-1.4567397069,-0.9011620079 H,0,-1.5802794395,0.6638291346,2.1064069018 H,0,-0.1425875893,1.1934408434,1.1875484337 H,0,-1.6112593275,2.2101825006,1.2122227405 N,0,-1.7497062723,0.4703571736,-0.006976781 C,0,-1.2757913644,1.1856203738,-1.2480572237 H,0,-0.1855233377,1.1914668017,-1.2578916749 H,0,-1.6543162823,0.6599721832,-2.1251205174 H,0,-1.6545723028,2.2079327582,-1.2330829035 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0901 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.5095 calculate D2E/DX2 analytically ! ! R5 R(5,7) 1.0901 calculate D2E/DX2 analytically ! ! R6 R(5,8) 1.0902 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.0901 calculate D2E/DX2 analytically ! ! R8 R(5,13) 1.5095 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.0902 calculate D2E/DX2 analytically ! ! R10 R(6,11) 1.0901 calculate D2E/DX2 analytically ! ! R11 R(6,12) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.5095 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.5088 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0903 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0903 calculate D2E/DX2 analytically ! ! R16 R(14,17) 1.0903 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.0427 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.0501 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 108.8907 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.0503 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 108.8894 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 108.8851 calculate D2E/DX2 analytically ! ! A7 A(7,5,8) 110.0499 calculate D2E/DX2 analytically ! ! A8 A(7,5,9) 110.043 calculate D2E/DX2 analytically ! ! A9 A(7,5,13) 108.8889 calculate D2E/DX2 analytically ! ! A10 A(8,5,9) 110.0505 calculate D2E/DX2 analytically ! ! A11 A(8,5,13) 108.8848 calculate D2E/DX2 analytically ! ! A12 A(9,5,13) 108.8913 calculate D2E/DX2 analytically ! ! A13 A(10,6,11) 110.0504 calculate D2E/DX2 analytically ! ! A14 A(10,6,12) 110.0502 calculate D2E/DX2 analytically ! ! A15 A(10,6,13) 108.8862 calculate D2E/DX2 analytically ! ! A16 A(11,6,12) 110.0431 calculate D2E/DX2 analytically ! ! A17 A(11,6,13) 108.8888 calculate D2E/DX2 analytically ! ! A18 A(12,6,13) 108.8896 calculate D2E/DX2 analytically ! ! A19 A(1,13,5) 109.4639 calculate D2E/DX2 analytically ! ! A20 A(1,13,6) 109.464 calculate D2E/DX2 analytically ! ! A21 A(1,13,14) 109.4786 calculate D2E/DX2 analytically ! ! A22 A(5,13,6) 109.4627 calculate D2E/DX2 analytically ! ! A23 A(5,13,14) 109.4802 calculate D2E/DX2 analytically ! ! A24 A(6,13,14) 109.4779 calculate D2E/DX2 analytically ! ! A25 A(13,14,15) 108.9077 calculate D2E/DX2 analytically ! ! A26 A(13,14,16) 108.9098 calculate D2E/DX2 analytically ! ! A27 A(13,14,17) 108.9094 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 110.0277 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 110.0279 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 110.0272 calculate D2E/DX2 analytically ! ! D1 D(2,1,13,5) 179.9932 calculate D2E/DX2 analytically ! ! D2 D(2,1,13,6) 60.0126 calculate D2E/DX2 analytically ! ! D3 D(2,1,13,14) -59.9958 calculate D2E/DX2 analytically ! ! D4 D(3,1,13,5) -60.011 calculate D2E/DX2 analytically ! ! D5 D(3,1,13,6) -179.9916 calculate D2E/DX2 analytically ! ! D6 D(3,1,13,14) 60.0001 calculate D2E/DX2 analytically ! ! D7 D(4,1,13,5) 59.9908 calculate D2E/DX2 analytically ! ! D8 D(4,1,13,6) -59.9898 calculate D2E/DX2 analytically ! ! D9 D(4,1,13,14) -179.9981 calculate D2E/DX2 analytically ! ! D10 D(7,5,13,1) -179.9551 calculate D2E/DX2 analytically ! ! D11 D(7,5,13,6) -59.9737 calculate D2E/DX2 analytically ! ! D12 D(7,5,13,14) 60.0348 calculate D2E/DX2 analytically ! ! D13 D(8,5,13,1) -59.9543 calculate D2E/DX2 analytically ! ! D14 D(8,5,13,6) 60.0271 calculate D2E/DX2 analytically ! ! D15 D(8,5,13,14) -179.9644 calculate D2E/DX2 analytically ! ! D16 D(9,5,13,1) 60.0486 calculate D2E/DX2 analytically ! ! D17 D(9,5,13,6) -179.97 calculate D2E/DX2 analytically ! ! D18 D(9,5,13,14) -59.9615 calculate D2E/DX2 analytically ! ! D19 D(10,6,13,1) 59.9778 calculate D2E/DX2 analytically ! ! D20 D(10,6,13,5) -60.0035 calculate D2E/DX2 analytically ! ! D21 D(10,6,13,14) 179.9866 calculate D2E/DX2 analytically ! ! D22 D(11,6,13,1) 179.98 calculate D2E/DX2 analytically ! ! D23 D(11,6,13,5) 59.9987 calculate D2E/DX2 analytically ! ! D24 D(11,6,13,14) -60.0112 calculate D2E/DX2 analytically ! ! D25 D(12,6,13,1) -60.0246 calculate D2E/DX2 analytically ! ! D26 D(12,6,13,5) 179.994 calculate D2E/DX2 analytically ! ! D27 D(12,6,13,14) 59.9841 calculate D2E/DX2 analytically ! ! D28 D(1,13,14,15) 179.9955 calculate D2E/DX2 analytically ! ! D29 D(1,13,14,16) -60.0046 calculate D2E/DX2 analytically ! ! D30 D(1,13,14,17) 59.9956 calculate D2E/DX2 analytically ! ! D31 D(5,13,14,15) -60.0035 calculate D2E/DX2 analytically ! ! D32 D(5,13,14,16) 59.9965 calculate D2E/DX2 analytically ! ! D33 D(5,13,14,17) 179.9967 calculate D2E/DX2 analytically ! ! D34 D(6,13,14,15) 59.9957 calculate D2E/DX2 analytically ! ! D35 D(6,13,14,16) 179.9956 calculate D2E/DX2 analytically ! ! D36 D(6,13,14,17) -60.0041 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.258930 0.454851 0.019726 2 1 0 -3.622411 1.482583 0.025169 3 1 0 -3.622265 -0.065249 -0.866763 4 1 0 -3.590610 -0.063664 0.919492 5 6 0 -1.232176 -0.947653 -0.014599 6 6 0 -1.232334 1.188033 1.216124 7 1 0 -0.142424 -0.925515 -0.033083 8 1 0 -1.580483 -1.455228 0.885121 9 1 0 -1.610618 -1.456740 -0.901162 10 1 0 -1.580279 0.663829 2.106407 11 1 0 -0.142588 1.193441 1.187548 12 1 0 -1.611259 2.210183 1.212223 13 7 0 -1.749706 0.470357 -0.006977 14 6 0 -1.275791 1.185620 -1.248057 15 1 0 -0.185523 1.191467 -1.257892 16 1 0 -1.654316 0.659972 -2.125121 17 1 0 -1.654572 2.207933 -1.233083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090129 0.000000 3 H 1.090128 1.786428 0.000000 4 H 1.090160 1.786535 1.786537 0.000000 5 C 2.464939 3.408936 2.686511 2.686293 0.000000 6 C 2.464957 2.686560 3.408945 2.686299 2.464921 7 H 3.408931 4.232332 3.680268 3.679698 1.090134 8 H 2.685981 3.679636 3.028203 2.445044 1.090159 9 H 2.686847 3.680355 2.446252 3.029160 1.090129 10 H 2.686219 3.028566 3.679810 2.445290 2.686394 11 H 3.408946 3.680204 4.232334 3.679813 2.686381 12 H 2.686644 2.446064 3.680206 3.028845 3.408917 13 N 1.509539 2.129004 2.128986 2.128955 1.509519 14 C 2.464577 2.686245 2.686261 3.408426 2.464584 15 H 3.408920 3.680107 3.680151 4.232136 2.686464 16 H 2.686490 3.028833 2.445860 3.680021 2.686440 17 H 2.686408 2.445755 3.028755 3.679942 3.408935 6 7 8 9 10 6 C 0.000000 7 H 2.686170 0.000000 8 H 2.686559 1.786536 0.000000 9 H 3.408933 1.786437 1.786538 0.000000 10 H 1.090165 3.028343 2.445801 3.680109 0.000000 11 H 1.090135 2.445386 3.028935 3.679848 1.786546 12 H 1.090132 3.679791 3.680105 4.232341 1.786542 13 N 1.509540 2.128966 2.128932 2.128994 2.128973 14 C 2.464566 2.686555 3.408426 2.685984 3.408432 15 H 2.686369 2.446145 3.680137 3.028391 3.679980 16 H 3.408935 3.029226 3.679820 2.445497 4.232177 17 H 2.686465 3.680365 4.232142 3.679936 3.679941 11 12 13 14 15 11 H 0.000000 12 H 1.786440 0.000000 13 N 2.128984 2.128992 0.000000 14 C 2.686333 2.686121 1.508800 0.000000 15 H 2.445818 3.028526 2.128722 1.090328 0.000000 16 H 3.680175 3.680063 2.128752 1.090334 1.786596 17 H 3.028985 2.445690 2.128745 1.090331 1.786595 16 17 16 H 0.000000 17 H 1.786593 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 -1.383607 -0.289076 -0.529649 2 1 0 -1.680281 -1.289639 -0.214625 3 1 0 -2.076932 0.450038 -0.127913 4 1 0 -1.364003 -0.230359 -1.618049 5 6 0 0.424072 1.383672 -0.428990 6 6 0 0.971425 -1.016728 -0.548655 7 1 0 1.423814 1.582216 -0.042352 8 1 0 0.428702 1.429303 -1.518184 9 1 0 -0.282833 2.109939 -0.027489 10 1 0 0.972180 -0.952393 -1.636920 11 1 0 1.966700 -0.799208 -0.160704 12 1 0 0.656717 -2.011663 -0.233294 13 7 0 -0.000007 -0.000003 0.000252 14 6 0 -0.011891 -0.077859 1.506995 15 1 0 0.991054 0.132178 1.879556 16 1 0 -0.715829 0.659702 1.893391 17 1 0 -0.319235 -1.080152 1.806609 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6180253 4.6179541 4.6173115 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 213.0956718429 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= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jc2216\2ndYrLab\NMe4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=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. SCF Done: E(RB3LYP) = -214.181271160 A.U. after 1 cycles NFock= 1 Conv=0.30D-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=43405177. 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 2.27D+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 1.89D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.63D-03 9.62D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 2.97D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 6.37D-06. 10 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.41D-13 1.31D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 1.90D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 268 with 54 vectors. Isotropic polarizability for W= 0.000000 47.61 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 -- -14.64881 -10.41435 -10.41435 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19650 -0.92559 -0.92556 -0.92556 -0.80746 Alpha occ. eigenvalues -- -0.69899 -0.69898 -0.69897 -0.62247 -0.62246 Alpha occ. eigenvalues -- -0.58036 -0.58032 -0.58032 -0.57945 -0.57930 Alpha occ. eigenvalues -- -0.57929 Alpha virt. eigenvalues -- -0.13301 -0.06861 -0.06667 -0.06667 -0.06654 Alpha virt. eigenvalues -- -0.02632 -0.02632 -0.02627 -0.01164 -0.01164 Alpha virt. eigenvalues -- -0.00429 -0.00428 -0.00415 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29167 0.29682 Alpha virt. eigenvalues -- 0.29682 0.37135 0.44844 0.44845 0.44846 Alpha virt. eigenvalues -- 0.54823 0.54824 0.54826 0.62479 0.62480 Alpha virt. eigenvalues -- 0.62482 0.67851 0.67852 0.67853 0.67969 Alpha virt. eigenvalues -- 0.73003 0.73114 0.73120 0.73120 0.73823 Alpha virt. eigenvalues -- 0.73823 0.77906 0.77918 0.77918 1.03589 Alpha virt. eigenvalues -- 1.03590 1.27496 1.27498 1.27499 1.30282 Alpha virt. eigenvalues -- 1.30289 1.30289 1.58824 1.61873 1.61874 Alpha virt. eigenvalues -- 1.61909 1.63898 1.63899 1.69267 1.69268 Alpha virt. eigenvalues -- 1.69301 1.82223 1.82223 1.82232 1.83660 Alpha virt. eigenvalues -- 1.86856 1.86857 1.86864 1.90599 1.91319 Alpha virt. eigenvalues -- 1.91319 1.91322 1.92367 1.92368 2.10493 Alpha virt. eigenvalues -- 2.10494 2.10497 2.21814 2.21814 2.21822 Alpha virt. eigenvalues -- 2.40717 2.40718 2.44139 2.44140 2.44143 Alpha virt. eigenvalues -- 2.47245 2.47833 2.47834 2.47865 2.66404 Alpha virt. eigenvalues -- 2.66405 2.66407 2.71266 2.71267 2.75272 Alpha virt. eigenvalues -- 2.75273 2.75291 2.95976 3.03726 3.03766 Alpha virt. eigenvalues -- 3.03767 3.20516 3.20516 3.20530 3.23321 Alpha virt. eigenvalues -- 3.23321 3.23325 3.32454 3.32455 3.96336 Alpha virt. eigenvalues -- 4.31134 4.33175 4.33178 4.33178 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64881 -10.41435 -10.41435 -10.41434 -10.41432 1 1 C 1S 0.00000 -0.49576 -0.64801 0.50425 0.25703 2 2S -0.00003 -0.02514 -0.03277 0.02510 0.01235 3 2PX 0.00025 -0.00046 -0.00053 0.00034 0.00018 4 2PY 0.00005 0.00002 -0.00022 0.00005 0.00004 5 2PZ 0.00009 -0.00012 -0.00018 0.00026 -0.00002 6 3S -0.00017 0.00882 0.01113 -0.00709 -0.00186 7 3PX -0.00006 0.00133 0.00094 0.00012 0.00023 8 3PY -0.00001 -0.00089 0.00127 0.00027 0.00004 9 3PZ -0.00002 -0.00011 0.00017 -0.00125 0.00096 10 4XX 0.00023 0.00449 0.00579 -0.00453 -0.00243 11 4YY 0.00002 0.00431 0.00574 -0.00450 -0.00246 12 4ZZ 0.00004 0.00432 0.00569 -0.00463 -0.00238 13 4XY 0.00005 -0.00006 0.00011 0.00001 0.00001 14 4XZ 0.00010 0.00002 0.00004 -0.00008 0.00006 15 4YZ 0.00002 0.00000 0.00001 -0.00001 0.00001 16 2 H 1S -0.00002 -0.00010 0.00010 0.00000 -0.00017 17 2S -0.00004 -0.00172 -0.00112 0.00160 0.00029 18 3PX -0.00005 -0.00006 0.00000 -0.00002 -0.00002 19 3PY -0.00002 0.00011 0.00011 -0.00005 -0.00004 20 3PZ -0.00001 0.00000 -0.00007 0.00009 -0.00005 21 3 H 1S -0.00002 0.00011 -0.00008 -0.00003 -0.00017 22 2S -0.00004 -0.00066 -0.00207 0.00144 0.00026 23 3PX -0.00005 0.00004 0.00001 -0.00004 -0.00004 24 3PY 0.00000 -0.00007 -0.00014 0.00002 0.00003 25 3PZ -0.00001 -0.00006 -0.00004 0.00010 -0.00004 26 4 H 1S -0.00002 -0.00006 -0.00004 -0.00021 -0.00005 27 2S -0.00004 -0.00153 -0.00184 0.00055 0.00091 28 3PX -0.00004 -0.00008 -0.00005 0.00000 -0.00001 29 3PY -0.00001 0.00006 -0.00009 -0.00001 0.00000 30 3PZ -0.00003 0.00009 0.00011 -0.00008 -0.00002 31 5 C 1S 0.00000 -0.20701 0.72374 0.58865 0.26992 32 2S -0.00003 -0.01053 0.03669 0.02937 0.01300 33 2PX -0.00008 -0.00008 -0.00024 -0.00012 -0.00006 34 2PY -0.00025 0.00023 -0.00061 -0.00042 -0.00018 35 2PZ 0.00008 -0.00003 0.00014 0.00025 -0.00003 36 3S -0.00017 0.00378 -0.01279 -0.00856 -0.00209 37 3PX 0.00002 0.00127 0.00093 -0.00006 -0.00009 38 3PY 0.00006 -0.00093 0.00133 0.00011 -0.00026 39 3PZ -0.00002 -0.00012 0.00014 -0.00126 0.00094 40 4XX 0.00003 0.00175 -0.00638 -0.00525 -0.00257 41 4YY 0.00023 0.00192 -0.00647 -0.00530 -0.00255 42 4ZZ 0.00003 0.00179 -0.00631 -0.00536 -0.00250 43 4XY 0.00008 -0.00009 -0.00009 -0.00001 0.00001 44 4XZ -0.00002 -0.00001 0.00000 0.00003 -0.00002 45 4YZ -0.00008 0.00000 0.00002 0.00009 -0.00006 46 6 C 1S 0.00000 0.83488 -0.20468 0.43324 0.24373 47 2S -0.00003 0.04223 -0.01032 0.02150 0.01168 48 2PX -0.00017 -0.00052 0.00001 -0.00020 -0.00012 49 2PY 0.00018 0.00050 -0.00023 0.00019 0.00012 50 2PZ 0.00010 0.00024 -0.00007 0.00024 -0.00002 51 3S -0.00017 -0.01439 0.00340 -0.00585 -0.00163 52 3PX 0.00004 0.00131 0.00092 -0.00012 -0.00019 53 3PY -0.00004 -0.00093 0.00127 0.00034 0.00017 54 3PZ -0.00002 -0.00014 0.00016 -0.00124 0.00097 55 4XX 0.00012 -0.00744 0.00171 -0.00390 -0.00233 56 4YY 0.00013 -0.00740 0.00194 -0.00388 -0.00233 57 4ZZ 0.00005 -0.00732 0.00181 -0.00401 -0.00226 58 4XY -0.00013 0.00010 -0.00001 0.00000 -0.00002 59 4XZ -0.00007 0.00003 -0.00001 0.00006 -0.00004 60 4YZ 0.00007 -0.00004 0.00002 -0.00005 0.00004 61 7 H 1S -0.00002 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-0.00004 -0.00013 -0.00002 -0.00017 82 2S -0.00004 0.00190 -0.00121 0.00130 0.00024 83 3PX 0.00005 0.00011 -0.00002 0.00004 0.00005 84 3PY -0.00003 0.00009 -0.00007 -0.00002 0.00001 85 3PZ -0.00001 0.00008 0.00001 0.00009 -0.00004 86 12 H 1S -0.00002 0.00002 0.00014 0.00000 -0.00017 87 2S -0.00004 0.00220 0.00018 0.00139 0.00025 88 3PX 0.00003 -0.00012 -0.00002 0.00001 -0.00001 89 3PY -0.00005 -0.00011 0.00004 -0.00004 -0.00004 90 3PZ -0.00001 0.00005 -0.00005 0.00009 -0.00005 91 13 N 1S 0.99272 0.00000 0.00000 -0.00003 -0.00005 92 2S 0.03465 0.00003 -0.00003 0.00027 0.00042 93 2PX 0.00000 0.00002 0.00001 0.00000 0.00000 94 2PY 0.00000 -0.00001 0.00002 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00001 96 3S 0.00362 0.00006 -0.00006 0.00060 0.00091 97 3PX 0.00000 0.00056 0.00040 -0.00001 -0.00001 98 3PY 0.00000 -0.00039 0.00055 0.00010 -0.00001 99 3PZ 0.00000 -0.00006 0.00007 -0.00056 0.00037 100 4XX -0.00835 0.00004 0.00026 -0.00026 -0.00011 101 4YY -0.00835 -0.00008 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-0.002989 9 H -0.002988 0.000010 0.003152 -0.000388 0.390123 0.003861 10 H -0.002991 -0.000389 0.000011 0.003155 -0.002988 0.390119 11 H 0.003861 0.000010 -0.000192 0.000011 -0.002993 0.390121 12 H -0.002988 0.003153 0.000010 -0.000388 0.003862 0.390120 13 N 0.240699 -0.028832 -0.028836 -0.028833 0.240694 0.240699 14 C -0.045952 -0.002985 -0.002985 0.003863 -0.045949 -0.045951 15 H 0.003866 0.000010 0.000010 -0.000192 -0.002995 -0.002997 16 H -0.002998 -0.000389 0.003156 0.000011 -0.003001 0.003866 17 H -0.002999 0.003157 -0.000389 0.000011 0.003866 -0.002999 7 8 9 10 11 12 1 C 0.003862 -0.002992 -0.002988 -0.002991 0.003861 -0.002988 2 H -0.000192 0.000011 0.000010 -0.000389 0.000010 0.003153 3 H 0.000010 -0.000389 0.003152 0.000011 -0.000192 0.000010 4 H 0.000011 0.003157 -0.000388 0.003155 0.000011 -0.000388 5 C 0.390121 0.390121 0.390123 -0.002988 -0.002993 0.003862 6 C -0.002992 -0.002989 0.003861 0.390119 0.390121 0.390120 7 H 0.499879 -0.023033 -0.023040 -0.000389 0.003157 0.000011 8 H -0.023033 0.499898 -0.023032 0.003152 -0.000388 0.000010 9 H -0.023040 -0.023032 0.499868 0.000010 0.000011 -0.000192 10 H -0.000389 0.003152 0.000010 0.499893 -0.023032 -0.023033 11 H 0.003157 -0.000388 0.000011 -0.023032 0.499873 -0.023040 12 H 0.000011 0.000010 -0.000192 -0.023033 -0.023040 0.499871 13 N -0.028837 -0.028835 -0.028834 -0.028833 -0.028835 -0.028835 14 C -0.002984 0.003864 -0.002986 0.003864 -0.002985 -0.002986 15 H 0.003155 0.000011 -0.000390 0.000011 0.003157 -0.000389 16 H -0.000389 0.000011 0.003159 -0.000192 0.000010 0.000010 17 H 0.000010 -0.000192 0.000010 0.000011 -0.000389 0.003157 13 14 15 16 17 1 C 0.240699 -0.045952 0.003866 -0.002998 -0.002999 2 H -0.028832 -0.002985 0.000010 -0.000389 0.003157 3 H -0.028836 -0.002985 0.000010 0.003156 -0.000389 4 H -0.028833 0.003863 -0.000192 0.000011 0.000011 5 C 0.240694 -0.045949 -0.002995 -0.003001 0.003866 6 C 0.240699 -0.045951 -0.002997 0.003866 -0.002999 7 H -0.028837 -0.002984 0.003155 -0.000389 0.000010 8 H -0.028835 0.003864 0.000011 0.000011 -0.000192 9 H -0.028834 -0.002986 -0.000390 0.003159 0.000010 10 H -0.028833 0.003864 0.000011 -0.000192 0.000011 11 H -0.028835 -0.002985 0.003157 0.000010 -0.000389 12 H -0.028835 -0.002986 -0.000389 0.000010 0.003157 13 N 6.780183 0.240723 -0.028855 -0.028851 -0.028851 14 C 0.240723 4.928840 0.390112 0.390112 0.390112 15 H -0.028855 0.390112 0.499959 -0.023040 -0.023040 16 H -0.028851 0.390112 -0.023040 0.499955 -0.023040 17 H -0.028851 0.390112 -0.023040 -0.023040 0.499956 Mulliken charges: 1 1 C -0.195642 2 H 0.181648 3 H 0.181649 4 H 0.181620 5 C -0.195623 6 C -0.195635 7 H 0.181641 8 H 0.181617 9 H 0.181645 10 H 0.181622 11 H 0.181644 12 H 0.181645 13 N -0.396932 14 C -0.195728 15 H 0.181608 16 H 0.181610 17 H 0.181609 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349275 5 C 0.349280 6 C 0.349277 13 N -0.396932 14 C 0.349100 APT charges: 1 1 C 0.190893 2 H 0.049981 3 H 0.049982 4 H 0.049969 5 C 0.190898 6 C 0.190879 7 H 0.049970 8 H 0.049973 9 H 0.049983 10 H 0.049975 11 H 0.049974 12 H 0.049980 13 N -0.363047 14 C 0.190767 15 H 0.049940 16 H 0.049942 17 H 0.049942 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.340825 5 C 0.340824 6 C 0.340808 13 N -0.363047 14 C 0.340590 Electronic spatial extent (au): = 447.0999 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0010 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8371 YY= -25.8373 ZZ= -25.8396 XY= 0.0000 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0009 YY= 0.0007 ZZ= -0.0016 XY= 0.0000 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6164 YYY= 0.5871 ZZZ= 1.1244 XYY= 0.6342 XXY= -0.4721 XXZ= -0.5998 XZZ= -0.0184 YZZ= -0.1151 YYZ= -0.5299 XYZ= 0.0295 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.6278 YYYY= -170.9893 ZZZZ= -168.3761 XXXY= -0.2496 XXXZ= 3.5955 YYYX= 0.5627 YYYZ= -2.2704 ZZZX= -0.1182 ZZZY= -0.6843 XXYY= -57.4166 XXZZ= -60.0089 YYZZ= -60.6422 XXYZ= 2.9559 YYXZ= -3.4777 ZZXY= -0.3132 N-N= 2.130956718429D+02 E-N=-9.116517806179D+02 KE= 2.120121594956D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648808 21.960527 2 O -10.414352 15.884866 3 O -10.414350 15.884866 4 O -10.414341 15.883710 5 O -10.414321 15.882137 6 O -1.196504 1.779534 7 O -0.925591 1.425343 8 O -0.925561 1.425049 9 O -0.925558 1.425056 10 O -0.807461 1.477382 11 O -0.698985 1.209995 12 O -0.698976 1.209870 13 O -0.698973 1.209877 14 O -0.622466 1.005191 15 O -0.622463 1.005197 16 O -0.580361 1.123520 17 O -0.580322 1.123960 18 O -0.580320 1.123948 19 O -0.579452 1.322210 20 O -0.579298 1.321921 21 O -0.579294 1.321925 22 V -0.133006 1.097471 23 V -0.068610 1.893301 24 V -0.066669 1.238377 25 V -0.066666 1.238354 26 V -0.066541 1.235093 27 V -0.026319 1.422451 28 V -0.026316 1.422453 29 V -0.026269 1.422332 30 V -0.011639 0.925616 31 V -0.011637 0.925616 32 V -0.004287 1.250083 33 V -0.004283 1.250144 34 V -0.004154 1.253599 35 V 0.038858 1.082498 36 V 0.038860 1.082501 37 V 0.038869 1.082393 38 V 0.291649 1.860603 39 V 0.291653 1.860622 40 V 0.291673 1.861183 41 V 0.296815 1.612244 42 V 0.296818 1.612249 43 V 0.371351 2.562393 44 V 0.448445 1.799412 45 V 0.448448 1.799434 46 V 0.448459 1.799347 47 V 0.548235 2.690141 48 V 0.548237 2.690144 49 V 0.548260 2.690720 50 V 0.624794 2.185064 51 V 0.624803 2.185152 52 V 0.624823 2.184679 53 V 0.678506 2.038972 54 V 0.678522 2.038506 55 V 0.678526 2.038529 56 V 0.679686 2.465545 57 V 0.730026 2.008617 58 V 0.731139 2.541926 59 V 0.731201 2.542726 60 V 0.731205 2.542730 61 V 0.738232 2.409560 62 V 0.738234 2.409561 63 V 0.779063 2.514980 64 V 0.779175 2.515034 65 V 0.779177 2.515032 66 V 1.035894 2.366923 67 V 1.035897 2.366925 68 V 1.274960 2.475925 69 V 1.274976 2.475899 70 V 1.274988 2.475888 71 V 1.302816 2.559911 72 V 1.302892 2.559982 73 V 1.302895 2.559986 74 V 1.588237 3.270568 75 V 1.618726 3.119360 76 V 1.618738 3.119276 77 V 1.619090 3.115615 78 V 1.638985 2.948477 79 V 1.638992 2.948483 80 V 1.692672 3.371561 81 V 1.692685 3.371504 82 V 1.693006 3.375552 83 V 1.822230 2.892554 84 V 1.822231 2.892544 85 V 1.822319 2.892433 86 V 1.836604 2.834258 87 V 1.868562 3.234741 88 V 1.868568 3.234763 89 V 1.868636 3.235075 90 V 1.905991 3.698912 91 V 1.913186 3.202470 92 V 1.913189 3.202486 93 V 1.913222 3.202604 94 V 1.923668 3.138789 95 V 1.923675 3.138798 96 V 2.104935 3.465469 97 V 2.104942 3.465482 98 V 2.104967 3.465834 99 V 2.218143 3.347251 100 V 2.218144 3.347253 101 V 2.218220 3.347357 102 V 2.407174 3.679616 103 V 2.407180 3.679622 104 V 2.441394 3.628119 105 V 2.441402 3.628079 106 V 2.441428 3.628008 107 V 2.472448 3.568860 108 V 2.478335 3.768751 109 V 2.478340 3.768698 110 V 2.478651 3.769459 111 V 2.664041 3.788396 112 V 2.664046 3.788401 113 V 2.664066 3.788451 114 V 2.712660 4.020671 115 V 2.712665 4.020682 116 V 2.752721 4.201830 117 V 2.752727 4.201849 118 V 2.752909 4.202247 119 V 2.959760 4.909396 120 V 3.037256 4.950870 121 V 3.037662 4.951462 122 V 3.037668 4.951477 123 V 3.205156 5.056340 124 V 3.205162 5.056352 125 V 3.205301 5.056813 126 V 3.233209 5.098802 127 V 3.233214 5.098806 128 V 3.233253 5.099342 129 V 3.324543 5.147082 130 V 3.324547 5.147083 131 V 3.963359 10.541708 132 V 4.311341 10.095258 133 V 4.331748 10.115418 134 V 4.331776 10.115417 135 V 4.331782 10.115415 Total kinetic energy from orbitals= 2.120121594956D+02 Exact polarizability: 47.615 0.000 47.615 0.000 0.001 47.607 Approx polarizability: 63.541 0.000 63.541 0.000 0.001 63.527 ******************************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: NMe4f 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) 1.11520 -0.47640 3 C 1 S Ryd( 3S) 0.00132 1.10850 4 C 1 S Ryd( 4S) 0.00001 4.13155 5 C 1 px Val( 2p) 0.86010 -0.26836 6 C 1 px Ryd( 3p) 0.00323 0.41803 7 C 1 py Val( 2p) 1.26910 -0.30007 8 C 1 py Ryd( 3p) 0.00308 0.52013 9 C 1 pz Val( 2p) 1.22501 -0.29666 10 C 1 pz Ryd( 3p) 0.00309 0.50913 11 C 1 dxy Ryd( 3d) 0.00071 2.13250 12 C 1 dxz Ryd( 3d) 0.00064 1.96494 13 C 1 dyz Ryd( 3d) 0.00043 2.00964 14 C 1 dx2y2 Ryd( 3d) 0.00100 2.08713 15 C 1 dz2 Ryd( 3d) 0.00100 2.30950 16 H 2 S Val( 1S) 0.72993 -0.09189 17 H 2 S Ryd( 2S) 0.00050 0.47452 18 H 2 px Ryd( 2p) 0.00010 2.16393 19 H 2 py Ryd( 2p) 0.00033 2.72804 20 H 2 pz Ryd( 2p) 0.00007 2.21070 21 H 3 S Val( 1S) 0.72993 -0.09189 22 H 3 S Ryd( 2S) 0.00050 0.47451 23 H 3 px Ryd( 2p) 0.00024 2.39592 24 H 3 py Ryd( 2p) 0.00018 2.46301 25 H 3 pz Ryd( 2p) 0.00008 2.24373 26 H 4 S Val( 1S) 0.72995 -0.09194 27 H 4 S Ryd( 2S) 0.00050 0.47459 28 H 4 px Ryd( 2p) 0.00005 2.10334 29 H 4 py Ryd( 2p) 0.00006 2.16880 30 H 4 pz Ryd( 2p) 0.00039 2.83036 31 C 5 S Cor( 1S) 1.99947 -10.29166 32 C 5 S Val( 2S) 1.11520 -0.47639 33 C 5 S Ryd( 3S) 0.00132 1.10850 34 C 5 S Ryd( 4S) 0.00001 4.13157 35 C 5 px Val( 2p) 1.24758 -0.29840 36 C 5 px Ryd( 3p) 0.00308 0.51476 37 C 5 py Val( 2p) 0.86005 -0.26835 38 C 5 py Ryd( 3p) 0.00323 0.41803 39 C 5 pz Val( 2p) 1.24659 -0.29833 40 C 5 pz Ryd( 3p) 0.00309 0.51451 41 C 5 dxy Ryd( 3d) 0.00077 2.11242 42 C 5 dxz Ryd( 3d) 0.00048 2.03975 43 C 5 dyz Ryd( 3d) 0.00052 1.95371 44 C 5 dx2y2 Ryd( 3d) 0.00096 2.09472 45 C 5 dz2 Ryd( 3d) 0.00103 2.30314 46 C 6 S Cor( 1S) 1.99947 -10.29167 47 C 6 S Val( 2S) 1.11521 -0.47640 48 C 6 S Ryd( 3S) 0.00132 1.10851 49 C 6 S Ryd( 4S) 0.00001 4.13155 50 C 6 px Val( 2p) 1.07694 -0.28517 51 C 6 px Ryd( 3p) 0.00315 0.47216 52 C 6 py Val( 2p) 1.05683 -0.28361 53 C 6 py Ryd( 3p) 0.00315 0.46715 54 C 6 pz Val( 2p) 1.22044 -0.29631 55 C 6 pz Ryd( 3p) 0.00309 0.50800 56 C 6 dxy Ryd( 3d) 0.00101 2.05068 57 C 6 dxz Ryd( 3d) 0.00056 2.00289 58 C 6 dyz Ryd( 3d) 0.00052 1.96791 59 C 6 dx2y2 Ryd( 3d) 0.00069 2.17153 60 C 6 dz2 Ryd( 3d) 0.00099 2.31068 61 H 7 S Val( 1S) 0.72994 -0.09190 62 H 7 S Ryd( 2S) 0.00050 0.47453 63 H 7 px Ryd( 2p) 0.00034 2.72752 64 H 7 py Ryd( 2p) 0.00008 2.13330 65 H 7 pz Ryd( 2p) 0.00008 2.24183 66 H 8 S Val( 1S) 0.72995 -0.09194 67 H 8 S Ryd( 2S) 0.00050 0.47458 68 H 8 px Ryd( 2p) 0.00006 2.16408 69 H 8 py Ryd( 2p) 0.00006 2.10681 70 H 8 pz Ryd( 2p) 0.00039 2.83162 71 H 9 S Val( 1S) 0.72993 -0.09189 72 H 9 S Ryd( 2S) 0.00050 0.47452 73 H 9 px Ryd( 2p) 0.00016 2.43158 74 H 9 py Ryd( 2p) 0.00025 2.42301 75 H 9 pz Ryd( 2p) 0.00009 2.24808 76 H 10 S Val( 1S) 0.72994 -0.09194 77 H 10 S Ryd( 2S) 0.00050 0.47457 78 H 10 px Ryd( 2p) 0.00005 2.13755 79 H 10 py Ryd( 2p) 0.00005 2.13489 80 H 10 pz Ryd( 2p) 0.00039 2.83004 81 H 11 S Val( 1S) 0.72994 -0.09190 82 H 11 S Ryd( 2S) 0.00050 0.47454 83 H 11 px Ryd( 2p) 0.00037 2.71121 84 H 11 py Ryd( 2p) 0.00005 2.15443 85 H 11 pz Ryd( 2p) 0.00008 2.23701 86 H 12 S Val( 1S) 0.72993 -0.09190 87 H 12 S Ryd( 2S) 0.00050 0.47452 88 H 12 px Ryd( 2p) 0.00006 2.18376 89 H 12 py Ryd( 2p) 0.00037 2.70896 90 H 12 pz Ryd( 2p) 0.00007 2.20993 91 N 13 S Cor( 1S) 1.99950 -14.47972 92 N 13 S Val( 2S) 1.25371 -0.81909 93 N 13 S Ryd( 3S) 0.00062 1.57290 94 N 13 S Ryd( 4S) 0.00000 3.84422 95 N 13 px Val( 2p) 1.34532 -0.49710 96 N 13 px Ryd( 3p) 0.00024 0.77532 97 N 13 py Val( 2p) 1.34532 -0.49710 98 N 13 py Ryd( 3p) 0.00024 0.77532 99 N 13 pz Val( 2p) 1.34530 -0.49713 100 N 13 pz Ryd( 3p) 0.00024 0.77512 101 N 13 dxy Ryd( 3d) 0.00093 1.98743 102 N 13 dxz Ryd( 3d) 0.00083 1.87162 103 N 13 dyz Ryd( 3d) 0.00081 1.84309 104 N 13 dx2y2 Ryd( 3d) 0.00095 2.00833 105 N 13 dz2 Ryd( 3d) 0.00106 2.13949 106 C 14 S Cor( 1S) 1.99947 -10.29162 107 C 14 S Val( 2S) 1.11501 -0.47633 108 C 14 S Ryd( 3S) 0.00132 1.10824 109 C 14 S Ryd( 4S) 0.00001 4.13197 110 C 14 px Val( 2p) 1.28776 -0.30157 111 C 14 px Ryd( 3p) 0.00308 0.52489 112 C 14 py Val( 2p) 1.28643 -0.30147 113 C 14 py Ryd( 3p) 0.00308 0.52456 114 C 14 pz Val( 2p) 0.78052 -0.26210 115 C 14 pz Ryd( 3p) 0.00326 0.39794 116 C 14 dxy Ryd( 3d) 0.00068 2.17452 117 C 14 dxz Ryd( 3d) 0.00044 2.01825 118 C 14 dyz Ryd( 3d) 0.00039 1.98557 119 C 14 dx2y2 Ryd( 3d) 0.00072 2.19740 120 C 14 dz2 Ryd( 3d) 0.00154 2.12787 121 H 15 S Val( 1S) 0.72988 -0.09200 122 H 15 S Ryd( 2S) 0.00050 0.47464 123 H 15 px Ryd( 2p) 0.00031 2.72465 124 H 15 py Ryd( 2p) 0.00007 2.19391 125 H 15 pz Ryd( 2p) 0.00012 2.18368 126 H 16 S Val( 1S) 0.72988 -0.09201 127 H 16 S Ryd( 2S) 0.00050 0.47465 128 H 16 px Ryd( 2p) 0.00018 2.44375 129 H 16 py Ryd( 2p) 0.00019 2.46843 130 H 16 pz Ryd( 2p) 0.00013 2.19006 131 H 17 S Val( 1S) 0.72988 -0.09201 132 H 17 S Ryd( 2S) 0.00050 0.47465 133 H 17 px Ryd( 2p) 0.00008 2.22244 134 H 17 py Ryd( 2p) 0.00032 2.72622 135 H 17 pz Ryd( 2p) 0.00010 2.15359 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 0.72993 0.00100 0.73094 H 3 0.26906 0.00000 0.72993 0.00100 0.73094 H 4 0.26905 0.00000 0.72995 0.00100 0.73095 C 5 -0.48337 1.99947 4.46941 0.01450 6.48337 C 6 -0.48338 1.99947 4.46942 0.01449 6.48338 H 7 0.26906 0.00000 0.72994 0.00100 0.73094 H 8 0.26905 0.00000 0.72995 0.00100 0.73095 H 9 0.26906 0.00000 0.72993 0.00100 0.73094 H 10 0.26906 0.00000 0.72994 0.00100 0.73094 H 11 0.26906 0.00000 0.72994 0.00100 0.73094 H 12 0.26906 0.00000 0.72993 0.00100 0.73094 N 13 -0.29505 1.99950 5.28964 0.00591 7.29505 C 14 -0.48370 1.99947 4.46972 0.01452 6.48370 H 15 0.26912 0.00000 0.72988 0.00100 0.73088 H 16 0.26912 0.00000 0.72988 0.00100 0.73088 H 17 0.26912 0.00000 0.72988 0.00100 0.73088 ======================================================================= * Total * 1.00000 9.99736 31.92669 0.07594 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92669 ( 99.7709% of 32) Natural Minimal Basis 41.92406 ( 99.8192% of 42) Natural Rydberg Basis 0.07594 ( 0.1808% 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) C 6 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 7 1S( 0.73) H 8 1S( 0.73) H 9 1S( 0.73) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) N 13 [core]2S( 1.25)2p( 4.04) C 14 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 15 1S( 0.73) H 16 1S( 0.73) H 17 1S( 0.73) 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 41.82957 0.17043 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83222 ( 99.476% of 32) ================== ============================ Total Lewis 41.82957 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12719 ( 0.303% of 42) Rydberg non-Lewis 0.04324 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17043 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99119) 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 0.2188 0.0206 0.7884 -0.0088 -0.2553 0.0139 -0.0061 0.0026 0.0124 0.0166 0.0072 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0096 -0.0204 0.0047 2. (1.99119) 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 -0.5326 -0.0151 0.5882 -0.0155 0.3240 -0.0151 -0.0157 -0.0094 0.0119 -0.0047 -0.0051 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0174 -0.0137 -0.0064 3. (1.99119) 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 -0.0314 0.0251 -0.0498 0.0060 0.8551 -0.0057 -0.0002 0.0052 0.0031 0.0002 -0.0221 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0034 0.0004 -0.0228 4. (1.98450) BD ( 1) C 1 - N 13 ( 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 -0.8143 -0.0346 -0.1701 -0.0072 -0.3119 -0.0132 -0.0123 -0.0226 -0.0047 -0.0282 0.0128 ( 66.35%) 0.8146* N 13 s( 24.99%)p 3.00( 74.98%)d 0.00( 0.03%) 0.0000 -0.4999 0.0007 0.0000 0.7936 -0.0001 0.1658 0.0000 0.3040 0.0000 -0.0054 -0.0099 -0.0021 -0.0124 0.0056 5. (1.99119) 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 0.7862 -0.0064 0.1411 0.0220 0.3109 -0.0131 0.0026 0.0144 0.0015 0.0166 -0.0057 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0208 -0.0077 -0.0064 6. (1.99119) 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 0.0012 -0.0075 -0.0202 -0.0242 0.8569 -0.0076 0.0002 -0.0012 -0.0028 -0.0003 -0.0227 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0012 0.0047 -0.0225 7. (1.99119) BD ( 1) C 5 - H 9 ( 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 -0.5643 0.0175 0.5587 0.0146 0.3226 -0.0133 -0.0162 -0.0113 0.0097 0.0035 -0.0053 ( 36.53%) 0.6044* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0127 -0.0180 -0.0067 8. (1.98450) BD ( 1) C 5 - N 13 ( 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 -0.2496 -0.0106 -0.8143 -0.0346 0.2526 0.0107 0.0181 -0.0056 -0.0183 -0.0268 -0.0154 ( 66.35%) 0.8146* N 13 s( 24.99%)p 3.00( 74.98%)d 0.00( 0.03%) 0.0000 0.4999 -0.0007 0.0000 0.2433 0.0000 0.7937 -0.0001 -0.2463 0.0000 0.0079 -0.0025 -0.0080 -0.0117 -0.0067 9. (1.99119) BD ( 1) C 6 - H 10 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.0106 -0.0174 -0.0626 0.0191 0.8547 -0.0054 0.0000 -0.0031 0.0057 0.0003 -0.0220 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0027 -0.0015 -0.0228 10. (1.99119) BD ( 1) C 6 - H 11 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 0.7763 0.0035 0.1839 -0.0213 0.3133 -0.0153 0.0101 0.0142 0.0044 0.0131 -0.0054 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0222 -0.0015 -0.0061 11. (1.99119) BD ( 1) C 6 - H 12 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.2602 -0.0218 0.7755 0.0043 -0.2558 0.0142 -0.0131 0.0048 0.0118 0.0118 0.0072 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0035 -0.0223 0.0047 12. (1.98450) BD ( 1) C 6 - N 13 ( 33.65%) 0.5801* C 6 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5717 -0.0243 0.5983 0.0254 0.3230 0.0137 -0.0305 -0.0165 0.0172 -0.0014 -0.0122 ( 66.35%) 0.8146* N 13 s( 24.99%)p 3.00( 74.98%)d 0.00( 0.03%) 0.0000 0.4999 -0.0007 0.0000 0.5572 -0.0001 -0.5832 0.0001 -0.3149 0.0000 -0.0134 -0.0072 0.0075 -0.0006 -0.0054 13. (1.98454) BD ( 1) N 13 - C 14 ( 66.34%) 0.8145* N 13 s( 25.03%)p 2.99( 74.94%)d 0.00( 0.03%) 0.0000 0.5003 -0.0007 0.0000 -0.0068 0.0000 -0.0447 0.0000 0.8645 -0.0001 0.0000 -0.0002 -0.0016 0.0000 0.0177 ( 33.66%) 0.5802* C 14 s( 20.80%)p 3.80( 79.03%)d 0.01( 0.16%) 0.0003 0.4555 -0.0238 0.0026 0.0070 0.0003 0.0458 0.0020 -0.8870 -0.0378 0.0000 -0.0006 -0.0036 -0.0001 0.0404 14. (1.99116) BD ( 1) C 14 - H 15 ( 63.47%) 0.7967* C 14 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 0.7937 -0.0143 0.1671 -0.0043 0.2773 0.0218 0.0076 0.0087 0.0019 0.0169 -0.0100 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0196 -0.0039 -0.0114 15. (1.99116) BD ( 1) C 14 - H 16 ( 63.47%) 0.7967* C 14 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.5568 0.0097 0.5845 -0.0117 0.2882 0.0216 -0.0184 -0.0064 0.0069 -0.0010 -0.0098 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0138 -0.0142 -0.0117 16. (1.99116) BD ( 1) C 14 - H 17 ( 63.47%) 0.7967* C 14 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 0.5139 0.0032 -0.0004 -0.2430 0.0041 -0.7921 0.0127 0.2195 0.0228 0.0107 -0.0019 -0.0061 -0.0158 -0.0110 ( 36.53%) 0.6044* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0061 0.0199 -0.0100 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 -0.0001 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 6 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 20. (1.99950) CR ( 1) N 13 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 21. (1.99946) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 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 -0.0042 -0.1840 0.0214 0.9307 -0.0006 -0.0272 0.2841 -0.0067 0.0241 -0.1308 -0.0176 23. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0005 0.0000 0.0077 0.3316 0.0009 0.0396 -0.0205 -0.8884 0.0071 -0.1971 -0.0289 0.0522 -0.2373 24. (0.00145) RY*( 3) C 1 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 0.0401 -0.5569 0.0084 -0.1163 0.0154 -0.2127 0.0400 0.0734 0.0153 0.0914 -0.0413 25. (0.00027) RY*( 4) C 1 s( 36.87%)p 1.64( 60.48%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1909 -0.0310 0.7122 -0.0065 0.1488 -0.0119 0.2726 0.0495 0.0910 0.0190 0.1132 -0.0510 26. (0.00001) RY*( 5) C 1 s( 0.47%)p17.55( 8.31%)d99.99( 91.22%) 27. (0.00001) RY*( 6) C 1 s( 1.70%)p 2.47( 4.19%)d55.52( 94.12%) 28. (0.00001) RY*( 7) C 1 s( 0.07%)p 2.21( 0.16%)d99.99( 99.77%) 29. (0.00002) RY*( 8) C 1 s( 2.83%)p 0.71( 2.00%)d33.61( 95.17%) 30. (0.00001) RY*( 9) C 1 s( 0.56%)p 9.85( 5.54%)d99.99( 93.90%) 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 -0.0194 -0.0409 0.0095 33. (0.00005) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) 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 -0.0349 0.0274 0.0129 37. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 38. (0.00005) 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 -0.0069 0.0007 -0.0457 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 0.0000 0.0000 0.0210 0.9096 -0.0062 -0.2689 0.0007 0.0318 -0.2602 -0.0007 -0.0076 -0.1760 0.0092 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0005 0.0000 -0.0011 -0.0472 -0.0062 -0.2673 -0.0209 -0.9094 0.0099 0.0651 0.2194 -0.0354 -0.2122 46. (0.00145) RY*( 3) C 5 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 -0.0123 0.1706 -0.0401 0.5569 0.0125 -0.1722 0.0587 -0.0182 -0.0595 -0.0867 -0.0497 47. (0.00027) RY*( 4) C 5 s( 36.87%)p 1.64( 60.48%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1909 0.0095 -0.2183 0.0310 -0.7122 -0.0096 0.2208 0.0726 -0.0226 -0.0738 -0.1073 -0.0614 48. (0.00001) RY*( 5) C 5 s( 1.05%)p 6.74( 7.10%)d87.20( 91.84%) 49. (0.00001) RY*( 6) C 5 s( 0.10%)p 4.98( 0.51%)d99.99( 99.38%) 50. (0.00001) RY*( 7) C 5 s( 1.04%)p 4.92( 5.11%)d90.48( 93.86%) 51. (0.00002) RY*( 8) C 5 s( 2.61%)p 1.19( 3.11%)d36.15( 94.28%) 52. (0.00001) RY*( 9) C 5 s( 0.83%)p 5.22( 4.35%)d99.99( 94.81%) 53. (0.00000) RY*(10) C 5 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 54. (0.00304) RY*( 1) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0159 0.6904 0.0150 0.6510 0.0004 0.0160 0.0217 0.0154 0.0249 -0.3122 -0.0043 55. (0.00304) RY*( 2) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0005 0.0000 -0.0052 -0.2257 0.0060 0.2611 -0.0204 -0.8841 -0.0527 0.1410 -0.1313 -0.0039 -0.2426 56. (0.00145) RY*( 3) C 6 s( 61.20%)p 0.61( 37.07%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0070 -0.0281 0.3910 0.0294 -0.4092 0.0159 -0.2203 -0.0987 -0.0534 0.0558 -0.0045 -0.0396 57. (0.00027) RY*( 4) C 6 s( 36.87%)p 1.64( 60.48%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1909 0.0217 -0.5000 -0.0228 0.5233 -0.0123 0.2824 -0.1222 -0.0662 0.0692 -0.0056 -0.0488 58. (0.00002) RY*( 5) C 6 s( 3.27%)p 0.14( 0.46%)d29.43( 96.27%) 59. (0.00001) RY*( 6) C 6 s( 0.88%)p 2.57( 2.26%)d99.99( 96.86%) 60. (0.00001) RY*( 7) C 6 s( 0.92%)p 2.07( 1.91%)d99.99( 97.17%) 61. (0.00001) RY*( 8) C 6 s( 0.00%)p 1.00( 9.79%)d 9.21( 90.20%) 62. (0.00001) RY*( 9) C 6 s( 0.56%)p10.34( 5.77%)d99.99( 93.68%) 63. (0.00000) RY*(10) C 6 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 64. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0416 0.0155 0.0128 65. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 66. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 68. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0025 0.0095 -0.0452 69. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 72. (0.00050) RY*( 1) H 9 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0254 0.0362 0.0134 73. (0.00005) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 74. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 9 s( 0.26%)p99.99( 99.74%) 76. (0.00050) RY*( 1) H 10 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0054 -0.0031 -0.0458 77. (0.00005) 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 0.0444 0.0029 0.0122 81. (0.00005) 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 -0.0069 -0.0447 0.0094 85. (0.00005) 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. (0.00070) RY*( 1) N 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0001 -0.4241 0.7921 -0.0275 -0.4380 0.0079 89. (0.00070) RY*( 2) N 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0005 0.0000 0.0001 0.4201 0.0648 0.8353 -0.3406 0.0746 90. (0.00062) RY*( 3) N 13 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.02%) 0.0000 0.0014 0.9999 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0003 0.0044 -0.0001 0.0004 0.0011 0.0003 -0.0140 91. (0.00058) RY*( 4) N 13 s( 0.00%)p 1.00( 5.78%)d16.31( 94.22%) 0.0000 0.0000 0.0003 0.0000 0.0136 0.1624 -0.0146 -0.1754 -0.0012 -0.0149 0.7741 0.4195 -0.4072 0.0350 -0.0035 92. (0.00058) RY*( 5) N 13 s( 0.00%)p 1.00( 5.77%)d16.33( 94.23%) 0.0000 0.0000 0.0008 0.0000 -0.0147 -0.1759 -0.0135 -0.1614 -0.0015 -0.0176 0.0827 -0.4133 -0.3379 -0.8065 -0.0041 93. (0.00058) RY*( 6) N 13 s( 0.02%)p99.99( 5.70%)d99.99( 94.28%) 0.0000 0.0000 0.0147 0.0002 0.0003 0.0029 0.0019 0.0229 -0.0199 -0.2368 -0.0241 -0.0110 -0.0633 0.0248 0.9682 94. (0.00022) RY*( 7) N 13 s( 0.00%)p 1.00( 94.34%)d 0.06( 5.66%) 0.0000 0.0000 0.0009 0.0002 0.0000 0.0006 0.0000 0.0055 0.0048 -0.9712 -0.0068 0.0038 0.0272 0.0072 -0.2362 95. (0.00022) RY*( 8) N 13 s( 0.00%)p 1.00( 94.27%)d 0.06( 5.73%) 0.0000 0.0000 0.0001 0.0000 0.0048 -0.9709 0.0000 -0.0020 0.0000 -0.0007 0.1139 0.1455 -0.0067 0.1519 0.0030 96. (0.00022) RY*( 9) N 13 s( 0.00%)p 1.00( 94.27%)d 0.06( 5.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0019 -0.0048 0.9709 0.0000 0.0054 0.1542 0.0076 -0.1289 -0.1279 -0.0228 97. (0.00000) RY*(10) N 13 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 98. (0.00305) RY*( 1) C 14 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0000 0.0000 0.0219 0.9490 0.0001 0.0031 0.0002 0.0077 -0.0388 -0.3048 0.0023 -0.0667 -0.0041 99. (0.00305) RY*( 2) C 14 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0035 0.0219 0.9477 0.0011 0.0489 0.0713 0.0044 -0.2969 -0.0699 -0.0268 100. (0.00145) RY*( 3) C 14 s( 61.15%)p 0.61( 37.12%)d 0.03( 1.73%) 0.0000 -0.0060 0.7819 0.0073 0.0003 -0.0048 0.0023 -0.0314 -0.0438 0.6069 0.0001 -0.0018 -0.0118 -0.0003 0.1312 101. (0.00027) RY*( 4) C 14 s( 36.90%)p 1.64( 60.43%)d 0.07( 2.67%) 0.0000 0.0159 0.5763 0.1914 -0.0003 0.0061 -0.0017 0.0401 0.0338 -0.7756 0.0001 -0.0023 -0.0146 -0.0003 0.1629 102. (0.00001) RY*( 5) C 14 s( 0.00%)p 1.00( 0.75%)d99.99( 99.25%) 103. (0.00001) RY*( 6) C 14 s( 0.00%)p 1.00( 9.36%)d 9.68( 90.64%) 104. (0.00001) RY*( 7) C 14 s( 0.04%)p99.99( 8.83%)d99.99( 91.13%) 105. (0.00001) RY*( 8) C 14 s( 0.00%)p 1.00( 0.90%)d99.99( 99.10%) 106. (0.00002) RY*( 9) C 14 s( 5.62%)p 0.07( 0.37%)d16.73( 94.01%) 107. (0.00000) RY*(10) C 14 s( 96.27%)p 0.02( 2.37%)d 0.01( 1.36%) 108. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0393 0.0078 0.0232 109. (0.00006) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 112. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0277 0.0285 0.0238 113. (0.00006) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 114. (0.00005) RY*( 3) H 16 s( 0.00%)p 1.00(100.00%) 115. (0.00000) RY*( 4) H 16 s( 0.26%)p99.99( 99.74%) 116. (0.00050) RY*( 1) H 17 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0121 -0.0398 0.0204 117. (0.00006) RY*( 2) H 17 s( 0.00%)p 1.00(100.00%) 118. (0.00005) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 119. (0.00000) RY*( 4) H 17 s( 0.26%)p99.99( 99.74%) 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 -0.2188 -0.0206 -0.7884 0.0088 0.2553 -0.0139 0.0061 -0.0026 -0.0124 -0.0166 -0.0072 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0096 0.0204 -0.0047 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 0.5326 0.0151 -0.5882 0.0155 -0.3240 0.0151 0.0157 0.0094 -0.0119 0.0047 0.0051 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0174 0.0137 0.0064 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 0.0314 -0.0251 0.0498 -0.0060 -0.8551 0.0057 0.0002 -0.0052 -0.0031 -0.0002 0.0221 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0034 -0.0004 0.0228 123. (0.01805) BD*( 1) C 1 - N 13 ( 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 -0.8143 -0.0346 -0.1701 -0.0072 -0.3119 -0.0132 -0.0123 -0.0226 -0.0047 -0.0282 0.0128 ( 33.65%) -0.5801* N 13 s( 24.99%)p 3.00( 74.98%)d 0.00( 0.03%) 0.0000 -0.4999 0.0007 0.0000 0.7936 -0.0001 0.1658 0.0000 0.3040 0.0000 -0.0054 -0.0099 -0.0021 -0.0124 0.0056 124. (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 -0.7862 0.0064 -0.1411 -0.0220 -0.3109 0.0131 -0.0026 -0.0144 -0.0015 -0.0166 0.0057 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0208 0.0077 0.0064 125. (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 -0.0012 0.0075 0.0202 0.0242 -0.8569 0.0076 -0.0002 0.0012 0.0028 0.0003 0.0227 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0012 -0.0047 0.0225 126. (0.00458) BD*( 1) C 5 - H 9 ( 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 0.5643 -0.0175 -0.5587 -0.0146 -0.3226 0.0133 0.0162 0.0113 -0.0097 -0.0035 0.0053 ( 63.47%) -0.7967* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0127 0.0180 0.0067 127. (0.01805) BD*( 1) C 5 - N 13 ( 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 -0.2496 -0.0106 -0.8143 -0.0346 0.2526 0.0107 0.0181 -0.0056 -0.0183 -0.0268 -0.0154 ( 33.65%) -0.5801* N 13 s( 24.99%)p 3.00( 74.98%)d 0.00( 0.03%) 0.0000 0.4999 -0.0007 0.0000 0.2433 0.0000 0.7937 -0.0001 -0.2463 0.0000 0.0079 -0.0025 -0.0080 -0.0117 -0.0067 128. (0.00458) BD*( 1) C 6 - H 10 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.0106 0.0174 0.0626 -0.0191 -0.8547 0.0054 0.0000 0.0031 -0.0057 -0.0003 0.0220 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0027 0.0015 0.0228 129. (0.00458) BD*( 1) C 6 - H 11 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.7763 -0.0035 -0.1839 0.0213 -0.3133 0.0153 -0.0101 -0.0142 -0.0044 -0.0131 0.0054 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0222 0.0015 0.0061 130. (0.00458) BD*( 1) C 6 - H 12 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.2602 0.0218 -0.7755 -0.0043 0.2558 -0.0142 0.0131 -0.0048 -0.0118 -0.0118 -0.0072 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0035 0.0223 -0.0047 131. (0.01805) BD*( 1) C 6 - N 13 ( 66.35%) 0.8146* C 6 s( 20.77%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4551 -0.0237 0.0026 -0.5717 -0.0243 0.5983 0.0254 0.3230 0.0137 -0.0305 -0.0165 0.0172 -0.0014 -0.0122 ( 33.65%) -0.5801* N 13 s( 24.99%)p 3.00( 74.98%)d 0.00( 0.03%) 0.0000 0.4999 -0.0007 0.0000 0.5572 -0.0001 -0.5832 0.0001 -0.3149 0.0000 -0.0134 -0.0072 0.0075 -0.0006 -0.0054 132. (0.01801) BD*( 1) N 13 - C 14 ( 33.66%) 0.5802* N 13 s( 25.03%)p 2.99( 74.94%)d 0.00( 0.03%) 0.0000 -0.5003 0.0007 0.0000 0.0068 0.0000 0.0447 0.0000 -0.8645 0.0001 0.0000 0.0002 0.0016 0.0000 -0.0177 ( 66.34%) -0.8145* C 14 s( 20.80%)p 3.80( 79.03%)d 0.01( 0.16%) -0.0003 -0.4555 0.0238 -0.0026 -0.0070 -0.0003 -0.0458 -0.0020 0.8870 0.0378 0.0000 0.0006 0.0036 0.0001 -0.0404 133. (0.00460) BD*( 1) C 14 - H 15 ( 36.53%) 0.6044* C 14 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 -0.7937 0.0143 -0.1671 0.0043 -0.2773 -0.0218 -0.0076 -0.0087 -0.0019 -0.0169 0.0100 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0196 0.0039 0.0114 134. (0.00460) BD*( 1) C 14 - H 16 ( 36.53%) 0.6044* C 14 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.5568 -0.0097 -0.5845 0.0117 -0.2882 -0.0216 0.0184 0.0064 -0.0069 0.0010 0.0098 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0138 0.0142 0.0117 135. (0.00460) BD*( 1) C 14 - H 17 ( 36.53%) 0.6044* C 14 s( 26.41%)p 2.78( 73.54%)d 0.00( 0.05%) 0.0000 -0.5139 -0.0032 0.0004 0.2430 -0.0041 0.7921 -0.0127 -0.2195 -0.0228 -0.0107 0.0019 0.0061 0.0158 0.0110 ( 63.47%) -0.7967* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0061 -0.0199 0.0100 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 /127. BD*( 1) C 5 - N 13 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /131. BD*( 1) C 6 - N 13 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /132. BD*( 1) N 13 - C 14 2.62 0.77 0.040 4. BD ( 1) C 1 - N 13 / 44. RY*( 1) C 5 1.01 1.60 0.036 4. BD ( 1) C 1 - N 13 / 54. RY*( 1) C 6 0.93 1.60 0.035 4. BD ( 1) C 1 - N 13 / 98. RY*( 1) C 14 1.22 1.60 0.040 4. BD ( 1) C 1 - N 13 /124. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 13 /127. BD*( 1) C 5 - N 13 0.66 0.97 0.023 4. BD ( 1) C 1 - N 13 /129. BD*( 1) C 6 - H 11 1.08 1.18 0.032 4. BD ( 1) C 1 - N 13 /131. BD*( 1) C 6 - N 13 0.66 0.97 0.023 4. BD ( 1) C 1 - N 13 /132. BD*( 1) N 13 - C 14 0.67 0.97 0.023 4. BD ( 1) C 1 - N 13 /133. BD*( 1) C 14 - H 15 1.09 1.18 0.032 5. BD ( 1) C 5 - H 7 /123. BD*( 1) C 1 - N 13 2.62 0.77 0.040 6. BD ( 1) C 5 - H 8 /132. BD*( 1) N 13 - C 14 2.62 0.77 0.040 7. BD ( 1) C 5 - H 9 /131. BD*( 1) C 6 - N 13 2.62 0.77 0.040 8. BD ( 1) C 5 - N 13 / 22. RY*( 1) C 1 1.05 1.60 0.037 8. BD ( 1) C 5 - N 13 / 54. RY*( 1) C 6 0.99 1.60 0.036 8. BD ( 1) C 5 - N 13 / 99. RY*( 2) C 14 1.17 1.60 0.039 8. BD ( 1) C 5 - N 13 /120. BD*( 1) C 1 - H 2 1.08 1.18 0.032 8. BD ( 1) C 5 - N 13 /123. BD*( 1) C 1 - N 13 0.66 0.97 0.023 8. BD ( 1) C 5 - N 13 /130. BD*( 1) C 6 - H 12 1.08 1.18 0.032 8. BD ( 1) C 5 - N 13 /131. BD*( 1) C 6 - N 13 0.66 0.97 0.023 8. BD ( 1) C 5 - N 13 /132. BD*( 1) N 13 - C 14 0.67 0.97 0.023 8. BD ( 1) C 5 - N 13 /135. BD*( 1) C 14 - H 17 1.09 1.18 0.032 9. BD ( 1) C 6 - H 10 /132. BD*( 1) N 13 - C 14 2.62 0.77 0.040 10. BD ( 1) C 6 - H 11 /123. BD*( 1) C 1 - N 13 2.62 0.77 0.040 11. BD ( 1) C 6 - H 12 /127. BD*( 1) C 5 - N 13 2.62 0.77 0.040 12. BD ( 1) C 6 - N 13 / 22. RY*( 1) C 1 0.86 1.60 0.033 12. BD ( 1) C 6 - N 13 / 44. RY*( 1) C 5 0.91 1.60 0.034 12. BD ( 1) C 6 - N 13 / 98. RY*( 1) C 14 0.59 1.60 0.027 12. BD ( 1) C 6 - N 13 / 99. RY*( 2) C 14 0.69 1.60 0.030 12. BD ( 1) C 6 - N 13 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 12. BD ( 1) C 6 - N 13 /123. BD*( 1) C 1 - N 13 0.66 0.97 0.023 12. BD ( 1) C 6 - N 13 /126. BD*( 1) C 5 - H 9 1.08 1.18 0.032 12. BD ( 1) C 6 - N 13 /127. BD*( 1) C 5 - N 13 0.66 0.97 0.023 12. BD ( 1) C 6 - N 13 /132. BD*( 1) N 13 - C 14 0.67 0.97 0.023 12. BD ( 1) C 6 - N 13 /134. BD*( 1) C 14 - H 16 1.09 1.18 0.032 13. BD ( 1) N 13 - C 14 / 23. RY*( 2) C 1 1.27 1.60 0.040 13. BD ( 1) N 13 - C 14 / 45. RY*( 2) C 5 1.28 1.60 0.040 13. BD ( 1) N 13 - C 14 / 55. RY*( 2) C 6 1.28 1.60 0.041 13. BD ( 1) N 13 - C 14 /122. BD*( 1) C 1 - H 4 1.08 1.19 0.032 13. BD ( 1) N 13 - C 14 /123. BD*( 1) C 1 - N 13 0.67 0.97 0.023 13. BD ( 1) N 13 - C 14 /125. BD*( 1) C 5 - H 8 1.08 1.19 0.032 13. BD ( 1) N 13 - C 14 /127. BD*( 1) C 5 - N 13 0.67 0.97 0.023 13. BD ( 1) N 13 - C 14 /128. BD*( 1) C 6 - H 10 1.08 1.19 0.032 13. BD ( 1) N 13 - C 14 /131. BD*( 1) C 6 - N 13 0.67 0.97 0.023 14. BD ( 1) C 14 - H 15 /123. BD*( 1) C 1 - N 13 2.63 0.77 0.040 15. BD ( 1) C 14 - H 16 /131. BD*( 1) C 6 - N 13 2.63 0.77 0.040 16. BD ( 1) C 14 - H 17 /127. BD*( 1) C 5 - N 13 2.63 0.77 0.040 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 / 95. RY*( 8) N 13 0.75 11.08 0.081 18. CR ( 1) C 5 / 64. RY*( 1) H 7 0.53 10.76 0.067 18. CR ( 1) C 5 / 68. RY*( 1) H 8 0.53 10.76 0.067 18. CR ( 1) C 5 / 72. RY*( 1) H 9 0.53 10.76 0.067 18. CR ( 1) C 5 / 96. RY*( 9) N 13 0.74 11.08 0.081 19. CR ( 1) C 6 / 76. RY*( 1) H 10 0.53 10.76 0.067 19. CR ( 1) C 6 / 80. RY*( 1) H 11 0.53 10.76 0.067 19. CR ( 1) C 6 / 84. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) N 13 / 24. RY*( 3) C 1 0.77 15.39 0.097 20. CR ( 1) N 13 / 46. RY*( 3) C 5 0.77 15.39 0.097 20. CR ( 1) N 13 / 56. RY*( 3) C 6 0.77 15.39 0.097 20. CR ( 1) N 13 /100. RY*( 3) C 14 0.78 15.39 0.098 21. CR ( 1) C 14 / 94. RY*( 7) N 13 0.89 11.08 0.089 21. CR ( 1) C 14 /108. RY*( 1) H 15 0.53 10.76 0.067 21. CR ( 1) C 14 /112. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) C 14 /116. RY*( 1) H 17 0.53 10.76 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) C 1 - H 2 1.99119 -0.71144 127(v) 2. BD ( 1) C 1 - H 3 1.99119 -0.71143 131(v) 3. BD ( 1) C 1 - H 4 1.99119 -0.71143 132(v) 4. BD ( 1) C 1 - N 13 1.98450 -0.90678 98(v),133(v),124(v),129(v) 44(v),54(v),132(g),127(g) 131(g) 5. BD ( 1) C 5 - H 7 1.99119 -0.71143 123(v) 6. BD ( 1) C 5 - H 8 1.99119 -0.71143 132(v) 7. BD ( 1) C 5 - H 9 1.99119 -0.71144 131(v) 8. BD ( 1) C 5 - N 13 1.98450 -0.90680 99(v),135(v),120(v),130(v) 22(v),54(v),132(g),123(g) 131(g) 9. BD ( 1) C 6 - H 10 1.99119 -0.71143 132(v) 10. BD ( 1) C 6 - H 11 1.99119 -0.71143 123(v) 11. BD ( 1) C 6 - H 12 1.99119 -0.71143 127(v) 12. BD ( 1) C 6 - N 13 1.98450 -0.90678 134(v),126(v),121(v),44(v) 22(v),99(v),132(g),123(g) 127(g),98(v) 13. BD ( 1) N 13 - C 14 1.98454 -0.90742 55(v),45(v),23(v),122(v) 125(v),128(v),127(g),131(g) 123(g) 14. BD ( 1) C 14 - H 15 1.99116 -0.71130 123(v) 15. BD ( 1) C 14 - H 16 1.99116 -0.71130 131(v) 16. BD ( 1) C 14 - H 17 1.99116 -0.71130 127(v) 17. CR ( 1) C 1 1.99946 -10.29152 95(v),32(v),36(v),40(v) 18. CR ( 1) C 5 1.99946 -10.29152 96(v),64(v),68(v),72(v) 19. CR ( 1) C 6 1.99946 -10.29153 76(v),80(v),84(v) 20. CR ( 1) N 13 1.99950 -14.47986 100(v),24(v),46(v),56(v) 21. CR ( 1) C 14 1.99946 -10.29147 94(v),108(v),112(v),116(v) 22. RY*( 1) C 1 0.00304 0.69102 23. RY*( 2) C 1 0.00304 0.69099 24. RY*( 3) C 1 0.00145 0.91461 25. RY*( 4) C 1 0.00027 0.83209 26. RY*( 5) C 1 0.00001 1.99059 27. RY*( 6) C 1 0.00001 1.91387 28. RY*( 7) C 1 0.00001 2.01391 29. RY*( 8) C 1 0.00002 2.04756 30. RY*( 9) C 1 0.00001 2.17956 31. RY*( 10) C 1 0.00000 3.88492 32. RY*( 1) H 2 0.00050 0.46980 33. RY*( 2) H 2 0.00005 2.16291 34. RY*( 3) H 2 0.00005 2.16726 35. RY*( 4) H 2 0.00000 2.77218 36. RY*( 1) H 3 0.00050 0.46979 37. RY*( 2) H 3 0.00005 2.16362 38. RY*( 3) H 3 0.00005 2.16655 39. RY*( 4) H 3 0.00000 2.77218 40. RY*( 1) H 4 0.00050 0.46987 41. RY*( 2) H 4 0.00005 2.16039 42. RY*( 3) H 4 0.00006 2.16974 43. RY*( 4) H 4 0.00000 2.77207 44. RY*( 1) C 5 0.00304 0.69102 45. RY*( 2) C 5 0.00304 0.69099 46. RY*( 3) C 5 0.00145 0.91462 47. RY*( 4) C 5 0.00027 0.83209 48. RY*( 5) C 5 0.00001 1.99373 49. RY*( 6) C 5 0.00001 2.03081 50. RY*( 7) C 5 0.00001 1.89044 51. RY*( 8) C 5 0.00002 2.04038 52. RY*( 9) C 5 0.00001 2.19015 53. RY*( 10) C 5 0.00000 3.88491 54. RY*( 1) C 6 0.00304 0.69102 55. RY*( 2) C 6 0.00304 0.69101 56. RY*( 3) C 6 0.00145 0.91465 57. RY*( 4) C 6 0.00027 0.83205 58. RY*( 5) C 6 0.00002 2.04787 59. RY*( 6) C 6 0.00001 1.97438 60. RY*( 7) C 6 0.00001 1.94954 61. RY*( 8) C 6 0.00001 1.99766 62. RY*( 9) C 6 0.00001 2.17600 63. RY*( 10) C 6 0.00000 3.88494 64. RY*( 1) H 7 0.00050 0.46982 65. RY*( 2) H 7 0.00005 2.16271 66. RY*( 3) H 7 0.00005 2.16747 67. RY*( 4) H 7 0.00000 2.77216 68. RY*( 1) H 8 0.00050 0.46986 69. RY*( 2) H 8 0.00006 2.16942 70. RY*( 3) H 8 0.00005 2.16069 71. RY*( 4) H 8 0.00000 2.77209 72. RY*( 1) H 9 0.00050 0.46980 73. RY*( 2) H 9 0.00005 2.16286 74. RY*( 3) H 9 0.00005 2.16732 75. RY*( 4) H 9 0.00000 2.77218 76. RY*( 1) H 10 0.00050 0.46985 77. RY*( 2) H 10 0.00005 2.16537 78. RY*( 3) H 10 0.00005 2.16473 79. RY*( 4) H 10 0.00000 2.77208 80. RY*( 1) H 11 0.00050 0.46982 81. RY*( 2) H 11 0.00005 2.16355 82. RY*( 3) H 11 0.00005 2.16664 83. RY*( 4) H 11 0.00000 2.77215 84. RY*( 1) H 12 0.00050 0.46980 85. RY*( 2) H 12 0.00005 2.16311 86. RY*( 3) H 12 0.00005 2.16706 87. RY*( 4) H 12 0.00000 2.77217 88. RY*( 1) N 13 0.00070 1.71284 89. RY*( 2) N 13 0.00070 1.71284 90. RY*( 3) N 13 0.00062 1.57270 91. RY*( 4) N 13 0.00058 2.12398 92. RY*( 5) N 13 0.00058 2.12407 93. RY*( 6) N 13 0.00058 2.12516 94. RY*( 7) N 13 0.00022 0.78949 95. RY*( 8) N 13 0.00022 0.79021 96. RY*( 9) N 13 0.00022 0.79023 97. RY*( 10) N 13 0.00000 3.84423 98. RY*( 1) C 14 0.00305 0.69136 99. RY*( 2) C 14 0.00305 0.69135 100. RY*( 3) C 14 0.00145 0.91395 101. RY*( 4) C 14 0.00027 0.83322 102. RY*( 5) C 14 0.00001 2.14178 103. RY*( 6) C 14 0.00001 1.88291 104. RY*( 7) C 14 0.00001 1.85833 105. RY*( 8) C 14 0.00001 2.15110 106. RY*( 9) C 14 0.00002 2.11068 107. RY*( 10) C 14 0.00000 3.88453 108. RY*( 1) H 15 0.00050 0.46993 109. RY*( 2) H 15 0.00006 2.16993 110. RY*( 3) H 15 0.00005 2.16006 111. RY*( 4) H 15 0.00000 2.77193 112. RY*( 1) H 16 0.00050 0.46994 113. RY*( 2) H 16 0.00006 2.17025 114. RY*( 3) H 16 0.00005 2.15976 115. RY*( 4) H 16 0.00000 2.77191 116. RY*( 1) H 17 0.00050 0.46994 117. RY*( 2) H 17 0.00006 2.17025 118. RY*( 3) H 17 0.00005 2.15976 119. RY*( 4) H 17 0.00000 2.77192 120. BD*( 1) C 1 - H 2 0.00458 0.27788 121. BD*( 1) C 1 - H 3 0.00458 0.27788 122. BD*( 1) C 1 - H 4 0.00458 0.27781 123. BD*( 1) C 1 - N 13 0.01805 0.06142 124. BD*( 1) C 5 - H 7 0.00458 0.27787 125. BD*( 1) C 5 - H 8 0.00458 0.27782 126. BD*( 1) C 5 - H 9 0.00458 0.27788 127. BD*( 1) C 5 - N 13 0.01805 0.06144 128. BD*( 1) C 6 - H 10 0.00458 0.27781 129. BD*( 1) C 6 - H 11 0.00458 0.27787 130. BD*( 1) C 6 - H 12 0.00458 0.27787 131. BD*( 1) C 6 - N 13 0.01805 0.06142 132. BD*( 1) N 13 - C 14 0.01801 0.06218 133. BD*( 1) C 14 - H 15 0.00460 0.27758 134. BD*( 1) C 14 - H 16 0.00460 0.27757 135. BD*( 1) C 14 - H 17 0.00460 0.27758 ------------------------------- Total Lewis 41.82957 ( 99.5942%) Valence non-Lewis 0.12719 ( 0.3028%) Rydberg non-Lewis 0.04324 ( 0.1030%) ------------------------------- 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 --- -12.9787 -9.0238 -4.8995 0.0005 0.0007 0.0010 Low frequencies --- 182.1725 287.2913 287.9973 Diagonal vibrational polarizability: 1.4022011 1.4020099 1.3984424 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 -- 182.1716 287.2909 287.9972 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0197 0.0502 0.0505 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.03 2 1 0.12 -0.11 -0.24 0.18 -0.17 -0.34 -0.08 0.07 0.19 3 1 -0.05 -0.17 0.23 -0.08 -0.27 0.35 0.03 0.11 -0.10 4 1 -0.06 0.28 0.01 -0.11 0.41 0.03 0.01 -0.18 0.02 5 6 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 -0.02 7 1 -0.11 0.11 0.24 0.02 -0.02 -0.08 -0.20 0.19 0.39 8 1 0.28 -0.09 0.00 -0.05 -0.02 -0.03 0.44 -0.14 -0.01 9 1 -0.16 -0.02 -0.24 0.03 0.00 0.00 -0.28 -0.04 -0.39 10 1 -0.21 -0.20 -0.01 0.28 0.23 0.03 0.17 0.19 -0.01 11 1 0.05 0.17 -0.23 -0.07 -0.24 0.31 -0.05 -0.16 0.17 12 1 0.16 0.02 0.24 -0.22 -0.04 -0.29 -0.16 -0.02 -0.25 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.03 0.00 0.03 -0.01 0.00 15 1 0.06 -0.27 -0.01 0.00 0.05 -0.01 0.03 0.02 -0.02 16 1 0.21 0.19 0.01 0.00 0.03 -0.01 0.01 -0.03 0.02 17 1 -0.27 0.08 0.00 0.02 0.03 0.02 0.06 -0.02 0.00 4 5 6 A A A Frequencies -- 290.0954 360.8315 360.8830 Red. masses -- 1.0331 2.3446 2.3448 Frc consts -- 0.0512 0.1799 0.1799 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.01 0.13 -0.11 -0.07 0.11 0.12 2 1 -0.04 0.03 0.14 -0.14 0.15 -0.21 -0.14 0.14 0.15 3 1 0.02 0.06 -0.13 0.06 0.19 -0.14 0.07 0.18 0.22 4 1 0.04 -0.19 -0.01 0.14 0.21 -0.10 -0.21 0.12 0.12 5 6 -0.03 0.01 0.00 -0.17 0.04 -0.04 0.03 -0.06 -0.16 6 6 0.02 0.02 0.00 0.00 -0.08 0.15 0.13 0.10 0.05 7 1 0.02 -0.02 -0.12 -0.18 0.21 -0.10 0.05 -0.04 -0.24 8 1 -0.16 0.05 0.00 -0.24 0.01 -0.04 -0.01 -0.24 -0.17 9 1 0.04 0.01 0.11 -0.26 -0.07 -0.02 0.07 0.04 -0.26 10 1 0.16 0.15 0.01 0.11 -0.23 0.15 0.22 0.11 0.05 11 1 -0.02 -0.08 0.15 -0.03 -0.08 0.23 0.07 0.25 0.13 12 1 -0.07 0.00 -0.16 -0.08 -0.02 0.26 0.26 0.05 0.03 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.15 -0.09 0.00 -0.09 -0.15 -0.01 15 1 0.11 -0.49 -0.03 0.20 -0.12 -0.13 -0.12 -0.21 0.11 16 1 0.37 0.34 0.02 0.20 -0.13 0.17 -0.13 -0.21 0.04 17 1 -0.47 0.15 0.00 0.21 -0.12 -0.05 -0.12 -0.19 -0.18 7 8 9 A A A Frequencies -- 455.7514 455.7934 455.9290 Red. masses -- 2.3653 2.3650 2.3660 Frc consts -- 0.2895 0.2895 0.2898 IR Inten -- 0.2443 0.2435 0.2465 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.11 -0.15 0.01 0.05 -0.10 -0.11 -0.07 2 1 0.27 -0.08 0.25 -0.17 0.05 0.13 0.08 -0.16 -0.03 3 1 0.02 -0.15 0.16 0.00 0.08 0.19 -0.25 -0.21 -0.15 4 1 -0.11 -0.17 0.10 -0.36 0.01 0.05 -0.03 -0.18 -0.07 5 6 0.02 0.19 -0.03 0.01 0.00 0.13 0.13 0.02 -0.02 6 6 -0.07 -0.10 0.06 0.12 -0.05 0.06 -0.08 0.12 0.11 7 1 0.01 0.23 -0.02 -0.02 -0.11 0.27 0.16 -0.22 0.04 8 1 0.00 0.23 -0.03 0.10 0.28 0.14 0.23 -0.02 -0.02 9 1 -0.04 0.11 0.02 0.00 -0.08 0.27 0.29 0.20 -0.08 10 1 -0.04 -0.27 0.05 0.31 -0.18 0.05 0.03 0.04 0.11 11 1 -0.03 -0.27 0.06 0.03 0.10 0.22 -0.12 0.19 0.19 12 1 -0.30 0.02 0.20 0.17 -0.04 0.15 -0.04 0.12 0.15 13 7 0.08 0.11 -0.06 -0.03 -0.06 -0.13 -0.12 0.08 -0.01 14 6 -0.07 -0.09 -0.10 0.03 0.07 -0.17 0.11 -0.07 -0.02 15 1 -0.12 -0.17 0.09 0.04 0.11 -0.24 0.19 -0.13 -0.21 16 1 -0.13 -0.17 -0.05 0.06 0.11 -0.21 0.19 -0.14 0.25 17 1 -0.12 -0.14 -0.33 0.05 0.10 -0.02 0.20 -0.12 -0.10 10 11 12 A A A Frequencies -- 736.0820 939.4547 939.6878 Red. masses -- 4.0012 2.6897 2.6894 Frc consts -- 1.2773 1.3986 1.3992 IR Inten -- 0.0002 21.8977 21.8616 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.05 0.09 0.18 0.00 0.08 0.10 0.07 0.05 2 1 0.23 0.05 0.08 -0.11 0.04 -0.07 0.35 0.01 0.08 3 1 0.23 0.04 0.08 0.25 0.09 0.04 -0.21 -0.13 -0.10 4 1 0.22 0.05 0.09 0.20 0.11 0.09 0.16 -0.07 0.05 5 6 -0.07 -0.24 0.07 0.03 0.19 -0.07 -0.08 -0.08 0.04 6 6 -0.17 0.18 0.09 -0.05 -0.04 0.00 0.14 -0.15 -0.10 7 1 -0.08 -0.23 0.07 0.03 -0.10 0.06 -0.04 -0.36 0.06 8 1 -0.07 -0.22 0.08 0.13 0.22 -0.07 0.07 -0.15 0.04 9 1 -0.06 -0.23 0.07 0.10 0.22 -0.01 0.16 0.22 -0.08 10 1 -0.16 0.16 0.10 0.09 0.09 0.01 0.19 -0.20 -0.11 11 1 -0.17 0.16 0.09 -0.17 0.31 0.12 0.07 -0.05 0.03 12 1 -0.15 0.17 0.09 0.29 -0.18 -0.11 0.06 -0.08 0.02 13 7 0.00 0.00 0.00 -0.17 -0.17 -0.01 -0.17 0.17 0.00 14 6 0.00 0.01 -0.26 -0.04 -0.04 0.00 -0.04 0.04 0.01 15 1 -0.01 0.01 -0.25 0.05 0.09 -0.34 0.06 -0.08 -0.22 16 1 0.01 0.01 -0.25 0.09 0.08 -0.01 0.05 -0.07 0.41 17 1 0.00 0.02 -0.25 0.07 0.03 0.37 0.09 -0.06 -0.19 13 14 15 A A A Frequencies -- 940.7471 1076.4606 1076.6915 Red. masses -- 2.6798 1.1939 1.1940 Frc consts -- 1.3973 0.8151 0.8155 IR Inten -- 21.7930 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.03 -0.02 0.07 0.01 0.02 0.02 -0.06 2 1 -0.18 -0.06 -0.18 0.38 -0.02 0.07 0.20 0.06 0.22 3 1 -0.20 -0.01 -0.18 -0.35 -0.17 -0.11 0.08 -0.05 0.18 4 1 0.34 0.07 0.05 0.07 -0.17 0.00 -0.38 -0.12 -0.08 5 6 0.03 0.09 0.03 0.07 -0.02 0.00 0.02 0.01 0.07 6 6 0.07 -0.07 0.02 -0.06 -0.05 -0.01 0.02 0.02 0.00 7 1 0.09 0.18 -0.16 0.02 0.37 -0.07 0.09 0.20 -0.20 8 1 -0.10 -0.33 0.02 -0.17 0.03 0.00 -0.15 -0.37 0.05 9 1 0.04 0.21 -0.17 -0.19 -0.30 0.05 -0.04 0.09 -0.17 10 1 -0.23 0.24 0.05 0.16 0.08 0.00 -0.05 -0.04 0.00 11 1 0.16 -0.12 -0.18 -0.19 0.34 0.12 0.06 -0.11 -0.04 12 1 0.12 -0.16 -0.18 0.31 -0.18 -0.06 -0.11 0.07 0.03 13 7 -0.01 -0.01 0.24 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.01 -0.24 0.01 -0.01 0.00 -0.06 -0.05 0.00 15 1 -0.02 0.00 -0.17 -0.01 0.01 0.03 0.05 0.12 -0.39 16 1 0.02 -0.01 -0.15 -0.01 0.01 -0.05 0.14 0.13 0.01 17 1 0.01 0.03 -0.16 -0.01 0.01 0.02 0.11 0.01 0.39 16 17 18 A A A Frequencies -- 1076.7740 1183.5061 1183.5811 Red. masses -- 1.1940 1.3055 1.3056 Frc consts -- 0.8156 1.0774 1.0776 IR Inten -- 0.0001 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.04 -0.03 0.06 0.04 -0.01 -0.05 0.06 2 1 0.00 -0.04 -0.09 0.22 -0.04 -0.04 -0.26 -0.06 -0.19 3 1 -0.15 -0.02 -0.13 -0.32 -0.10 -0.15 0.03 0.09 -0.12 4 1 0.22 0.01 0.04 0.21 -0.09 0.04 0.28 0.14 0.08 5 6 -0.03 0.02 0.04 -0.01 -0.02 -0.08 0.08 -0.02 0.00 6 6 -0.01 0.03 -0.07 0.06 0.04 0.04 0.01 0.05 -0.06 7 1 0.04 -0.08 -0.08 -0.09 -0.12 0.18 0.03 0.33 -0.04 8 1 0.00 -0.24 0.03 0.11 0.35 -0.06 -0.15 0.04 0.00 9 1 0.08 0.22 -0.14 0.01 -0.15 0.18 -0.16 -0.28 0.04 10 1 0.29 -0.34 -0.10 -0.22 0.03 0.04 0.16 -0.28 -0.09 11 1 -0.13 0.04 0.22 0.21 -0.27 -0.15 -0.03 -0.09 0.12 12 1 -0.11 0.16 0.24 -0.21 0.10 -0.04 -0.18 0.19 0.20 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.05 -0.06 0.00 -0.02 -0.08 0.00 -0.08 0.02 0.00 15 1 -0.07 0.14 0.23 -0.01 0.15 -0.18 0.06 -0.05 -0.32 16 1 -0.05 0.08 -0.45 0.09 0.12 -0.18 0.08 0.01 0.32 17 1 -0.14 0.07 0.23 0.01 0.02 0.37 0.15 -0.05 0.00 19 20 21 A A A Frequencies -- 1305.5643 1305.6743 1305.9645 Red. masses -- 2.0654 2.0659 2.0712 Frc consts -- 2.0742 2.0751 2.0813 IR Inten -- 1.0832 1.0825 1.0969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 0.00 0.05 -0.09 -0.01 0.02 0.01 -0.10 2 1 -0.10 -0.05 -0.05 -0.34 0.03 0.03 0.09 0.11 0.28 3 1 0.09 0.11 -0.04 0.31 0.13 0.04 0.11 -0.10 0.27 4 1 0.11 0.12 0.02 -0.12 0.25 0.00 -0.32 -0.08 -0.11 5 6 -0.08 -0.03 -0.02 0.06 -0.07 -0.01 0.00 0.00 -0.10 6 6 -0.09 -0.06 -0.01 0.03 -0.07 0.01 0.00 0.02 -0.10 7 1 -0.07 -0.23 0.05 -0.03 0.27 0.06 -0.12 -0.08 0.26 8 1 0.23 0.08 -0.01 -0.17 0.18 -0.01 0.09 0.31 -0.09 9 1 0.17 0.17 0.08 -0.10 -0.25 0.03 0.05 -0.15 0.26 10 1 0.25 0.15 0.00 -0.06 0.15 0.02 0.21 -0.25 -0.11 11 1 -0.18 0.30 0.04 0.02 0.11 -0.05 -0.14 -0.03 0.27 12 1 0.30 -0.17 0.03 0.02 -0.08 -0.06 -0.02 0.14 0.28 13 7 0.19 0.11 0.02 -0.12 0.19 0.01 -0.01 -0.02 0.22 14 6 -0.09 -0.06 -0.01 0.06 -0.09 -0.01 0.01 0.01 -0.07 15 1 0.00 0.11 -0.35 -0.07 0.26 0.13 -0.03 -0.02 0.06 16 1 0.21 0.18 0.09 0.03 0.07 -0.36 0.01 -0.04 0.04 17 1 0.19 -0.05 0.28 -0.21 0.07 0.25 0.00 0.03 0.01 22 23 24 A A A Frequencies -- 1454.4743 1454.7392 1455.0947 Red. masses -- 1.1447 1.1447 1.1447 Frc consts -- 1.4268 1.4273 1.4280 IR Inten -- 5.3931 5.3815 5.4015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 -0.03 0.00 0.01 0.00 0.02 0.00 0.00 2 1 0.42 -0.07 0.24 -0.01 0.00 -0.02 -0.08 0.02 -0.02 3 1 0.35 0.22 0.25 -0.04 -0.03 -0.01 -0.06 -0.05 -0.02 4 1 0.47 0.11 -0.01 -0.03 -0.04 0.00 -0.10 -0.02 0.00 5 6 -0.01 -0.04 0.01 -0.02 -0.07 0.02 -0.01 -0.03 0.00 6 6 -0.02 0.03 0.01 0.05 -0.05 -0.03 -0.03 0.03 0.01 7 1 -0.01 0.22 -0.10 -0.02 0.36 -0.19 -0.02 0.15 -0.05 8 1 0.04 0.22 0.02 0.13 0.38 0.03 0.05 0.17 0.01 9 1 0.11 0.15 -0.11 0.23 0.30 -0.18 0.10 0.11 -0.05 10 1 0.10 -0.15 0.00 -0.27 0.28 0.00 0.17 -0.19 -0.01 11 1 0.07 -0.16 -0.10 -0.13 0.30 0.22 0.07 -0.20 -0.10 12 1 0.13 -0.06 -0.10 -0.32 0.15 0.20 0.19 -0.08 -0.10 13 7 -0.03 -0.01 -0.01 0.01 -0.04 0.00 -0.01 0.00 0.04 14 6 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.09 15 1 -0.03 -0.01 0.09 0.02 -0.02 -0.05 0.17 0.06 -0.45 16 1 0.00 -0.04 0.06 -0.02 0.01 -0.03 -0.12 0.15 -0.45 17 1 -0.01 0.03 0.06 0.01 -0.02 -0.06 -0.05 -0.14 -0.46 25 26 27 A A A Frequencies -- 1486.6449 1486.7549 1486.8356 Red. masses -- 1.0438 1.0438 1.0438 Frc consts -- 1.3592 1.3594 1.3596 IR Inten -- 0.0001 0.0004 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 -0.01 0.00 0.02 -0.01 -0.01 0.03 2 1 0.06 0.06 0.31 0.15 -0.10 -0.17 0.21 -0.13 -0.17 3 1 -0.11 0.00 -0.26 0.09 0.17 -0.14 0.10 0.23 -0.23 4 1 -0.07 0.43 0.02 -0.14 -0.04 0.01 -0.20 0.02 0.02 5 6 -0.03 0.01 0.00 -0.02 0.01 0.01 0.00 -0.01 -0.03 6 6 0.03 0.02 0.01 0.00 0.01 -0.03 -0.01 -0.01 0.00 7 1 0.03 0.12 -0.19 0.09 -0.04 -0.24 -0.15 0.24 0.23 8 1 0.34 -0.14 -0.01 0.25 0.01 0.01 -0.04 -0.21 -0.03 9 1 0.05 -0.08 0.27 -0.09 -0.10 0.06 0.26 0.10 0.26 10 1 -0.25 -0.31 -0.01 -0.21 0.11 -0.01 0.15 0.09 0.01 11 1 -0.08 0.11 0.19 -0.05 -0.30 0.28 0.04 0.03 -0.14 12 1 -0.04 -0.07 -0.32 0.30 -0.02 0.19 -0.06 0.03 0.08 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.01 0.00 0.03 -0.02 0.00 0.02 0.03 0.00 15 1 0.01 -0.10 0.02 -0.01 0.34 -0.11 0.13 -0.24 -0.18 16 1 -0.03 0.01 -0.05 0.01 -0.12 0.20 -0.33 -0.28 -0.05 17 1 0.09 -0.01 0.03 -0.39 0.09 -0.07 -0.13 0.12 0.20 28 29 30 A A A Frequencies -- 1501.7132 1501.7408 1512.1146 Red. masses -- 1.0344 1.0344 1.1773 Frc consts -- 1.3743 1.3744 1.5860 IR Inten -- 0.0005 0.0010 0.0009 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.01 -0.02 -0.01 -0.06 -0.01 -0.02 2 1 -0.21 0.08 0.03 -0.06 0.11 0.31 0.25 -0.05 0.14 3 1 -0.04 -0.20 0.29 -0.15 -0.12 -0.08 0.20 0.14 0.15 4 1 0.20 -0.17 -0.01 0.05 0.31 0.01 0.28 0.07 -0.01 5 6 -0.02 0.01 0.00 0.00 0.01 0.02 0.02 0.06 -0.02 6 6 0.00 -0.01 0.02 -0.02 -0.01 -0.01 0.04 -0.04 -0.02 7 1 0.04 0.11 -0.20 0.13 -0.19 -0.23 0.02 -0.26 0.13 8 1 0.33 -0.13 -0.01 0.10 0.18 0.02 -0.08 -0.27 -0.03 9 1 0.03 -0.10 0.25 -0.22 -0.11 -0.18 -0.16 -0.20 0.13 10 1 0.23 -0.04 0.01 0.19 0.28 0.01 -0.19 0.21 0.00 11 1 0.05 0.22 -0.26 0.07 -0.14 -0.14 -0.09 0.23 0.15 12 1 -0.24 0.04 -0.09 0.06 0.07 0.30 -0.23 0.10 0.14 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.06 15 1 0.02 0.23 -0.14 0.11 -0.26 -0.12 0.11 0.04 -0.27 16 1 -0.06 -0.16 0.16 -0.26 -0.19 -0.09 -0.07 0.09 -0.26 17 1 -0.34 0.10 -0.02 -0.02 0.08 0.19 -0.03 -0.09 -0.27 31 32 33 A A A Frequencies -- 1531.7120 1531.8500 1531.9319 Red. masses -- 1.0582 1.0581 1.0580 Frc consts -- 1.4628 1.4628 1.4629 IR Inten -- 53.4520 53.4245 53.4154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.01 -0.01 0.00 2 1 0.27 -0.14 -0.17 0.05 0.07 0.31 0.08 0.00 0.09 3 1 0.13 0.27 -0.26 -0.16 -0.05 -0.21 -0.03 0.03 -0.12 4 1 -0.28 0.01 0.01 -0.03 0.38 0.02 -0.05 0.14 0.01 5 6 0.00 0.01 0.02 0.02 0.00 -0.01 -0.01 0.01 -0.01 6 6 0.00 -0.01 0.02 -0.01 0.00 0.01 -0.02 -0.01 -0.01 7 1 0.13 -0.20 -0.22 -0.10 -0.03 0.29 -0.03 0.21 -0.06 8 1 0.09 0.22 0.02 -0.34 0.03 -0.01 0.20 -0.19 -0.01 9 1 -0.23 -0.11 -0.18 0.09 0.17 -0.15 0.12 -0.02 0.27 10 1 0.25 -0.13 0.00 0.07 -0.01 0.01 0.24 0.32 0.02 11 1 0.05 0.28 -0.27 0.01 0.07 -0.08 0.11 -0.15 -0.22 12 1 -0.30 0.04 -0.15 -0.09 0.02 -0.02 0.01 0.10 0.34 13 7 -0.01 -0.01 0.05 0.03 -0.04 -0.01 -0.04 -0.03 -0.01 14 6 0.00 0.00 -0.01 0.01 -0.02 0.00 -0.02 -0.01 0.00 15 1 -0.03 0.07 0.04 -0.05 0.39 -0.08 -0.12 0.12 0.24 16 1 0.08 0.06 0.01 0.10 -0.05 0.26 0.29 0.29 -0.02 17 1 0.02 -0.03 -0.07 -0.33 0.05 -0.15 0.22 -0.14 -0.20 34 35 36 A A A Frequencies -- 3086.2382 3087.4319 3087.4465 Red. masses -- 1.0304 1.0303 1.0303 Frc consts -- 5.7822 5.7864 5.7865 IR Inten -- 1.0666 1.0615 1.0615 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.01 0.01 0.03 0.00 0.01 2 1 -0.04 -0.14 0.04 -0.07 -0.26 0.08 -0.10 -0.35 0.11 3 1 -0.09 0.10 0.06 -0.17 0.18 0.10 -0.24 0.26 0.15 4 1 0.01 0.01 -0.14 0.01 0.02 -0.27 0.01 0.02 -0.39 5 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.03 -0.01 6 6 -0.01 0.01 0.00 0.02 -0.02 -0.01 0.00 0.00 0.00 7 1 0.14 0.02 0.05 0.18 0.03 0.07 -0.39 -0.07 -0.15 8 1 0.00 0.00 -0.14 0.00 0.00 -0.20 0.00 -0.01 0.43 9 1 -0.10 0.10 0.06 -0.12 0.12 0.07 0.28 -0.28 -0.16 10 1 0.00 0.01 -0.14 0.01 -0.03 0.47 0.00 0.00 -0.05 11 1 0.14 0.03 0.06 -0.42 -0.10 -0.17 0.05 0.01 0.02 12 1 -0.05 -0.14 0.05 0.14 0.42 -0.14 -0.01 -0.04 0.01 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.48 -0.10 -0.17 0.00 0.00 0.00 0.01 0.00 0.00 16 1 0.34 -0.35 -0.18 0.01 -0.01 0.00 0.00 0.00 0.00 17 1 0.15 0.48 -0.13 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 3095.6819 3187.6099 3187.6676 Red. masses -- 1.0325 1.1089 1.1089 Frc consts -- 5.8298 6.6388 6.6391 IR Inten -- 0.0053 0.0156 0.0157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.01 0.00 0.03 0.01 -0.03 0.00 2 1 0.08 0.28 -0.09 0.03 0.12 -0.03 0.06 0.20 -0.07 3 1 0.19 -0.20 -0.11 0.10 -0.11 -0.06 -0.12 0.13 0.08 4 1 -0.01 -0.02 0.30 0.01 0.02 -0.29 0.00 0.00 -0.03 5 6 0.01 0.02 -0.01 -0.03 0.00 -0.01 0.01 -0.01 -0.03 6 6 0.02 -0.02 -0.01 -0.02 -0.01 -0.02 0.00 -0.02 0.03 7 1 -0.28 -0.05 -0.11 0.23 0.04 0.09 0.05 0.01 0.01 8 1 0.00 -0.01 0.30 0.00 0.00 0.13 0.00 -0.01 0.26 9 1 0.20 -0.20 -0.11 0.08 -0.08 -0.05 -0.14 0.14 0.08 10 1 0.00 -0.02 0.30 0.00 -0.01 0.16 0.00 0.01 -0.24 11 1 -0.27 -0.06 -0.11 0.22 0.05 0.09 -0.01 0.00 0.00 12 1 0.09 0.27 -0.09 0.02 0.07 -0.03 0.07 0.20 -0.07 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.02 0.08 0.01 0.00 -0.01 0.08 0.00 15 1 -0.23 -0.05 -0.08 -0.62 -0.13 -0.22 -0.05 0.00 -0.02 16 1 0.16 -0.17 -0.09 -0.24 0.27 0.13 0.36 -0.37 -0.19 17 1 0.07 0.23 -0.07 -0.07 -0.27 0.07 -0.18 -0.56 0.16 40 41 42 A A A Frequencies -- 3188.7973 3189.2803 3189.2918 Red. masses -- 1.1088 1.1099 1.1099 Frc consts -- 6.6428 6.6517 6.6518 IR Inten -- 0.0000 0.0037 0.0043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.00 0.00 -0.04 0.02 0.02 0.00 -0.06 2 1 -0.10 -0.35 0.12 0.09 0.32 -0.10 -0.05 -0.18 0.05 3 1 0.25 -0.26 -0.15 -0.10 0.11 0.07 -0.22 0.25 0.13 4 1 0.00 0.01 -0.01 0.01 0.00 -0.19 -0.02 -0.03 0.54 5 6 0.05 -0.02 0.00 0.02 0.01 0.04 -0.02 0.02 0.05 6 6 -0.04 -0.04 -0.01 -0.02 0.02 -0.06 -0.02 -0.03 0.01 7 1 -0.39 -0.07 -0.16 -0.31 -0.05 -0.12 -0.05 -0.01 -0.01 8 1 0.01 0.00 -0.02 0.00 0.01 -0.37 0.00 0.01 -0.43 9 1 -0.26 0.27 0.16 0.03 -0.02 -0.01 0.25 -0.25 -0.14 10 1 -0.01 -0.01 0.04 0.00 -0.04 0.56 -0.01 0.00 -0.11 11 1 0.39 0.09 0.16 0.28 0.07 0.10 0.16 0.04 0.07 12 1 0.12 0.36 -0.12 -0.08 -0.24 0.07 0.09 0.26 -0.09 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 0.01 0.00 15 1 0.00 0.00 0.00 0.07 0.02 0.02 -0.20 -0.04 -0.07 16 1 0.02 -0.01 -0.01 0.14 -0.14 -0.07 -0.02 0.03 0.01 17 1 -0.01 -0.02 0.01 -0.04 -0.13 0.04 -0.04 -0.16 0.04 43 44 45 A A A Frequencies -- 3194.1519 3194.1911 3194.5837 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6651 6.6653 6.6669 IR Inten -- 0.7779 0.7769 0.7898 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 -0.01 0.05 0.01 0.02 0.00 -0.05 2 1 0.09 0.32 -0.10 -0.09 -0.32 0.11 -0.05 -0.19 0.05 3 1 -0.13 0.14 0.08 0.27 -0.29 -0.16 -0.16 0.18 0.09 4 1 0.01 0.00 -0.13 0.00 0.01 -0.06 -0.01 -0.03 0.48 5 6 -0.03 0.00 -0.02 -0.06 0.02 0.00 0.00 -0.02 -0.05 6 6 -0.05 -0.04 0.00 -0.01 0.00 -0.02 -0.01 0.02 -0.05 7 1 0.26 0.05 0.10 0.38 0.07 0.15 0.19 0.03 0.07 8 1 0.00 0.00 0.15 -0.01 0.00 -0.03 0.00 -0.02 0.48 9 1 0.07 -0.07 -0.05 0.30 -0.30 -0.17 -0.18 0.17 0.09 10 1 -0.01 -0.01 -0.02 0.00 -0.01 0.19 0.00 -0.03 0.46 11 1 0.42 0.09 0.17 0.14 0.03 0.05 0.20 0.05 0.07 12 1 0.14 0.44 -0.15 -0.02 -0.06 0.01 -0.07 -0.21 0.06 13 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 -0.04 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 15 1 0.30 0.06 0.11 0.21 0.05 0.08 0.00 0.00 0.00 16 1 -0.03 0.02 0.01 0.25 -0.27 -0.13 -0.02 0.02 0.01 17 1 0.10 0.33 -0.10 -0.05 -0.15 0.04 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 7 and mass 14.00307 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.80367 390.80969 390.86408 X 0.99990 0.01425 -0.00210 Y -0.01428 0.99984 -0.01092 Z 0.00194 0.01095 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22163 0.22163 0.22160 Rotational constants (GHZ): 4.61803 4.61795 4.61731 Zero-point vibrational energy 430804.6 (Joules/Mol) 102.96478 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 262.10 413.35 414.36 417.38 519.16 (Kelvin) 519.23 655.72 655.78 655.98 1059.06 1351.66 1352.00 1353.52 1548.78 1549.12 1549.24 1702.80 1702.91 1878.41 1878.57 1878.99 2092.66 2093.04 2093.55 2138.95 2139.11 2139.22 2160.63 2160.67 2175.59 2203.79 2203.99 2204.11 4440.40 4442.12 4442.14 4453.99 4586.25 4586.34 4587.96 4588.66 4588.67 4595.67 4595.72 4596.29 Zero-point correction= 0.164085 (Hartree/Particle) Thermal correction to Energy= 0.170736 Thermal correction to Enthalpy= 0.171680 Thermal correction to Gibbs Free Energy= 0.135148 Sum of electronic and zero-point Energies= -214.017186 Sum of electronic and thermal Energies= -214.010535 Sum of electronic and thermal Enthalpies= -214.009591 Sum of electronic and thermal Free Energies= -214.046123 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.138 24.857 76.888 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.361 18.895 12.470 Vibration 1 0.630 1.864 2.306 Vibration 2 0.684 1.697 1.490 Vibration 3 0.685 1.696 1.486 Vibration 4 0.686 1.692 1.473 Vibration 5 0.735 1.553 1.119 Vibration 6 0.735 1.553 1.118 Vibration 7 0.814 1.348 0.779 Vibration 8 0.814 1.348 0.778 Vibration 9 0.814 1.348 0.778 Q Log10(Q) Ln(Q) Total Bot 0.685766D-62 -62.163824 -143.137494 Total V=0 0.204076D+14 13.309791 30.646927 Vib (Bot) 0.312751D-74 -74.504801 -171.553645 Vib (Bot) 1 0.110171D+01 0.042066 0.096860 Vib (Bot) 2 0.666623D+00 -0.176120 -0.405530 Vib (Bot) 3 0.664734D+00 -0.177352 -0.408368 Vib (Bot) 4 0.659174D+00 -0.181000 -0.416767 Vib (Bot) 5 0.507686D+00 -0.294405 -0.677892 Vib (Bot) 6 0.507596D+00 -0.294482 -0.678069 Vib (Bot) 7 0.374512D+00 -0.426534 -0.982131 Vib (Bot) 8 0.374465D+00 -0.426589 -0.982258 Vib (Bot) 9 0.374312D+00 -0.426767 -0.982667 Vib (V=0) 0.930710D+01 0.968814 2.230777 Vib (V=0) 1 0.170986D+01 0.232960 0.536410 Vib (V=0) 2 0.133330D+01 0.124927 0.287656 Vib (V=0) 3 0.133179D+01 0.124435 0.286523 Vib (V=0) 4 0.132735D+01 0.122986 0.283186 Vib (V=0) 5 0.121256D+01 0.083704 0.192736 Vib (V=0) 6 0.121250D+01 0.083681 0.192683 Vib (V=0) 7 0.112471D+01 0.051040 0.117523 Vib (V=0) 8 0.112468D+01 0.051029 0.117498 Vib (V=0) 9 0.112459D+01 0.050993 0.117416 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874624D+05 4.941821 11.378964 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061454 -0.000007107 0.000008078 2 1 -0.000008392 0.000025057 0.000008527 3 1 -0.000006998 -0.000015962 -0.000019517 4 1 -0.000012669 0.000004923 -0.000003507 5 6 -0.000023590 0.000044958 0.000014187 6 6 -0.000026294 -0.000032407 -0.000033562 7 1 0.000021346 0.000000182 0.000002128 8 1 0.000003726 -0.000006904 -0.000004264 9 1 -0.000018688 -0.000007055 -0.000013980 10 1 0.000009670 0.000010359 -0.000000704 11 1 0.000015523 -0.000006774 0.000001977 12 1 -0.000014448 0.000015108 0.000003250 13 7 -0.000087925 -0.000137537 0.000241231 14 6 0.000128143 0.000185102 -0.000324922 15 1 -0.000097608 -0.000008815 0.000011116 16 1 0.000025675 0.000037581 0.000095106 17 1 0.000031075 -0.000100709 0.000014858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324922 RMS 0.000074956 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000248734 RMS 0.000035515 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 --- 0.00159 0.00384 0.00386 0.00386 0.04777 Eigenvalues --- 0.04777 0.04777 0.04869 0.04869 0.04871 Eigenvalues --- 0.04941 0.04942 0.05223 0.05227 0.05228 Eigenvalues --- 0.12618 0.12622 0.12629 0.13220 0.13223 Eigenvalues --- 0.14414 0.16749 0.16751 0.16755 0.18166 Eigenvalues --- 0.18170 0.18173 0.19914 0.19916 0.29089 Eigenvalues --- 0.29106 0.29158 0.33027 0.35028 0.35029 Eigenvalues --- 0.35050 0.35129 0.35130 0.35235 0.35236 Eigenvalues --- 0.35244 0.35602 0.35631 0.35631 0.35724 Angle between quadratic step and forces= 53.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025263 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06005 0.00003 0.00000 0.00007 0.00007 2.06012 R2 2.06004 0.00003 0.00000 0.00007 0.00007 2.06012 R3 2.06010 0.00000 0.00000 0.00002 0.00002 2.06012 R4 2.85262 -0.00003 0.00000 -0.00021 -0.00021 2.85240 R5 2.06005 0.00002 0.00000 0.00006 0.00006 2.06012 R6 2.06010 0.00000 0.00000 0.00001 0.00001 2.06011 R7 2.06005 0.00002 0.00000 0.00006 0.00006 2.06011 R8 2.85258 -0.00004 0.00000 -0.00021 -0.00021 2.85236 R9 2.06011 -0.00001 0.00000 -0.00001 -0.00001 2.06010 R10 2.06006 0.00002 0.00000 0.00005 0.00005 2.06010 R11 2.06005 0.00002 0.00000 0.00006 0.00006 2.06011 R12 2.85262 -0.00004 0.00000 -0.00023 -0.00023 2.85239 R13 2.85122 0.00025 0.00000 0.00119 0.00119 2.85241 R14 2.06042 -0.00010 0.00000 -0.00031 -0.00031 2.06011 R15 2.06043 -0.00010 0.00000 -0.00032 -0.00032 2.06011 R16 2.06043 -0.00010 0.00000 -0.00032 -0.00032 2.06011 A1 1.92061 0.00000 0.00000 0.00003 0.00003 1.92064 A2 1.92074 -0.00001 0.00000 -0.00013 -0.00013 1.92060 A3 1.90050 0.00000 0.00000 0.00005 0.00005 1.90055 A4 1.92074 -0.00001 0.00000 -0.00009 -0.00009 1.92065 A5 1.90048 -0.00001 0.00000 0.00003 0.00003 1.90051 A6 1.90040 0.00002 0.00000 0.00011 0.00011 1.90052 A7 1.92073 -0.00001 0.00000 -0.00006 -0.00006 1.92067 A8 1.92061 0.00001 0.00000 0.00004 0.00004 1.92065 A9 1.90047 0.00000 0.00000 0.00005 0.00005 1.90052 A10 1.92074 0.00000 0.00000 -0.00010 -0.00010 1.92065 A11 1.90040 0.00002 0.00000 0.00010 0.00010 1.90050 A12 1.90051 -0.00001 0.00000 -0.00003 -0.00003 1.90049 A13 1.92074 -0.00001 0.00000 -0.00011 -0.00011 1.92063 A14 1.92074 -0.00001 0.00000 -0.00010 -0.00010 1.92064 A15 1.90042 0.00002 0.00000 0.00010 0.00010 1.90052 A16 1.92061 0.00001 0.00000 0.00005 0.00005 1.92067 A17 1.90047 0.00000 0.00000 0.00004 0.00004 1.90051 A18 1.90048 0.00000 0.00000 0.00003 0.00003 1.90051 A19 1.91051 0.00000 0.00000 0.00011 0.00011 1.91061 A20 1.91051 0.00000 0.00000 0.00012 0.00012 1.91063 A21 1.91076 0.00000 0.00000 -0.00015 -0.00015 1.91061 A22 1.91048 0.00001 0.00000 0.00018 0.00018 1.91067 A23 1.91079 0.00000 0.00000 -0.00015 -0.00015 1.91064 A24 1.91075 0.00000 0.00000 -0.00011 -0.00011 1.91064 A25 1.90080 -0.00001 0.00000 -0.00026 -0.00026 1.90054 A26 1.90083 -0.00002 0.00000 -0.00034 -0.00035 1.90049 A27 1.90083 -0.00002 0.00000 -0.00032 -0.00032 1.90050 A28 1.92035 0.00002 0.00000 0.00031 0.00031 1.92065 A29 1.92035 0.00002 0.00000 0.00030 0.00030 1.92065 A30 1.92034 0.00002 0.00000 0.00030 0.00030 1.92064 D1 3.14147 0.00000 0.00000 0.00006 0.00006 3.14153 D2 1.04742 -0.00001 0.00000 -0.00030 -0.00030 1.04712 D3 -1.04712 0.00000 0.00000 -0.00015 -0.00015 -1.04727 D4 -1.04739 0.00001 0.00000 0.00015 0.00015 -1.04724 D5 -3.14145 0.00000 0.00000 -0.00021 -0.00021 3.14153 D6 1.04720 0.00000 0.00000 -0.00006 -0.00006 1.04714 D7 1.04704 0.00000 0.00000 0.00012 0.00012 1.04716 D8 -1.04702 0.00000 0.00000 -0.00024 -0.00024 -1.04726 D9 -3.14156 0.00000 0.00000 -0.00008 -0.00008 3.14154 D10 -3.14081 0.00000 0.00000 -0.00051 -0.00051 -3.14132 D11 -1.04674 0.00000 0.00000 -0.00019 -0.00019 -1.04693 D12 1.04781 0.00000 0.00000 -0.00031 -0.00031 1.04750 D13 -1.04640 0.00000 0.00000 -0.00050 -0.00050 -1.04690 D14 1.04767 0.00000 0.00000 -0.00018 -0.00018 1.04749 D15 -3.14097 0.00000 0.00000 -0.00029 -0.00029 -3.14127 D16 1.04805 -0.00001 0.00000 -0.00057 -0.00057 1.04747 D17 -3.14107 0.00000 0.00000 -0.00025 -0.00025 -3.14132 D18 -1.04653 0.00000 0.00000 -0.00037 -0.00037 -1.04689 D19 1.04681 0.00000 0.00000 0.00054 0.00054 1.04735 D20 -1.04726 0.00000 0.00000 0.00023 0.00023 -1.04703 D21 3.14136 0.00000 0.00000 0.00036 0.00036 -3.14146 D22 3.14124 0.00000 0.00000 0.00049 0.00049 -3.14145 D23 1.04717 0.00000 0.00000 0.00017 0.00017 1.04735 D24 -1.04739 0.00000 0.00000 0.00031 0.00031 -1.04708 D25 -1.04763 0.00001 0.00000 0.00059 0.00059 -1.04704 D26 3.14149 0.00000 0.00000 0.00028 0.00028 -3.14142 D27 1.04692 0.00000 0.00000 0.00041 0.00041 1.04733 D28 3.14151 0.00000 0.00000 0.00032 0.00032 -3.14135 D29 -1.04728 0.00000 0.00000 0.00033 0.00033 -1.04694 D30 1.04712 0.00000 0.00000 0.00030 0.00030 1.04742 D31 -1.04726 0.00000 0.00000 0.00027 0.00027 -1.04699 D32 1.04714 0.00000 0.00000 0.00028 0.00028 1.04742 D33 3.14154 0.00000 0.00000 0.00025 0.00025 -3.14140 D34 1.04712 0.00000 0.00000 0.00033 0.00033 1.04745 D35 3.14152 0.00000 0.00000 0.00035 0.00035 -3.14132 D36 -1.04727 0.00000 0.00000 0.00032 0.00032 -1.04695 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000853 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-2.457524D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5095 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0901 -DE/DX = 0.0 ! ! R6 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0901 -DE/DX = 0.0 ! ! R8 R(5,13) 1.5095 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(6,11) 1.0901 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0901 -DE/DX = 0.0 ! ! R12 R(6,13) 1.5095 -DE/DX = 0.0 ! ! R13 R(13,14) 1.5088 -DE/DX = 0.0002 ! ! R14 R(14,15) 1.0903 -DE/DX = -0.0001 ! ! R15 R(14,16) 1.0903 -DE/DX = -0.0001 ! ! R16 R(14,17) 1.0903 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.0427 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0501 -DE/DX = 0.0 ! ! A3 A(2,1,13) 108.8907 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0503 -DE/DX = 0.0 ! ! A5 A(3,1,13) 108.8894 -DE/DX = 0.0 ! ! A6 A(4,1,13) 108.8851 -DE/DX = 0.0 ! ! A7 A(7,5,8) 110.0499 -DE/DX = 0.0 ! ! A8 A(7,5,9) 110.043 -DE/DX = 0.0 ! ! A9 A(7,5,13) 108.8889 -DE/DX = 0.0 ! ! A10 A(8,5,9) 110.0505 -DE/DX = 0.0 ! ! A11 A(8,5,13) 108.8848 -DE/DX = 0.0 ! ! A12 A(9,5,13) 108.8913 -DE/DX = 0.0 ! ! A13 A(10,6,11) 110.0504 -DE/DX = 0.0 ! ! A14 A(10,6,12) 110.0502 -DE/DX = 0.0 ! ! A15 A(10,6,13) 108.8862 -DE/DX = 0.0 ! ! A16 A(11,6,12) 110.0431 -DE/DX = 0.0 ! ! A17 A(11,6,13) 108.8888 -DE/DX = 0.0 ! ! A18 A(12,6,13) 108.8896 -DE/DX = 0.0 ! ! A19 A(1,13,5) 109.4639 -DE/DX = 0.0 ! ! A20 A(1,13,6) 109.464 -DE/DX = 0.0 ! ! A21 A(1,13,14) 109.4786 -DE/DX = 0.0 ! ! A22 A(5,13,6) 109.4627 -DE/DX = 0.0 ! ! A23 A(5,13,14) 109.4802 -DE/DX = 0.0 ! ! A24 A(6,13,14) 109.4779 -DE/DX = 0.0 ! ! A25 A(13,14,15) 108.9077 -DE/DX = 0.0 ! ! A26 A(13,14,16) 108.9098 -DE/DX = 0.0 ! ! A27 A(13,14,17) 108.9094 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.0277 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.0279 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.0272 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) 179.9932 -DE/DX = 0.0 ! ! D2 D(2,1,13,6) 60.0126 -DE/DX = 0.0 ! ! D3 D(2,1,13,14) -59.9958 -DE/DX = 0.0 ! ! D4 D(3,1,13,5) -60.011 -DE/DX = 0.0 ! ! D5 D(3,1,13,6) 180.0084 -DE/DX = 0.0 ! ! D6 D(3,1,13,14) 60.0001 -DE/DX = 0.0 ! ! D7 D(4,1,13,5) 59.9908 -DE/DX = 0.0 ! ! D8 D(4,1,13,6) -59.9898 -DE/DX = 0.0 ! ! D9 D(4,1,13,14) 180.0019 -DE/DX = 0.0 ! ! D10 D(7,5,13,1) -179.9551 -DE/DX = 0.0 ! ! D11 D(7,5,13,6) -59.9737 -DE/DX = 0.0 ! ! D12 D(7,5,13,14) 60.0348 -DE/DX = 0.0 ! ! D13 D(8,5,13,1) -59.9543 -DE/DX = 0.0 ! ! D14 D(8,5,13,6) 60.0271 -DE/DX = 0.0 ! ! D15 D(8,5,13,14) -179.9644 -DE/DX = 0.0 ! ! D16 D(9,5,13,1) 60.0486 -DE/DX = 0.0 ! ! D17 D(9,5,13,6) -179.97 -DE/DX = 0.0 ! ! D18 D(9,5,13,14) -59.9615 -DE/DX = 0.0 ! ! D19 D(10,6,13,1) 59.9778 -DE/DX = 0.0 ! ! D20 D(10,6,13,5) -60.0035 -DE/DX = 0.0 ! ! D21 D(10,6,13,14) -180.0134 -DE/DX = 0.0 ! ! D22 D(11,6,13,1) -180.02 -DE/DX = 0.0 ! ! D23 D(11,6,13,5) 59.9987 -DE/DX = 0.0 ! ! D24 D(11,6,13,14) -60.0112 -DE/DX = 0.0 ! ! D25 D(12,6,13,1) -60.0246 -DE/DX = 0.0 ! ! D26 D(12,6,13,5) -180.006 -DE/DX = 0.0 ! ! D27 D(12,6,13,14) 59.9841 -DE/DX = 0.0 ! ! D28 D(1,13,14,15) -180.0045 -DE/DX = 0.0 ! ! D29 D(1,13,14,16) -60.0046 -DE/DX = 0.0 ! ! D30 D(1,13,14,17) 59.9956 -DE/DX = 0.0 ! ! D31 D(5,13,14,15) -60.0035 -DE/DX = 0.0 ! ! D32 D(5,13,14,16) 59.9965 -DE/DX = 0.0 ! ! D33 D(5,13,14,17) -180.0033 -DE/DX = 0.0 ! ! D34 D(6,13,14,15) 59.9957 -DE/DX = 0.0 ! ! D35 D(6,13,14,16) -180.0044 -DE/DX = 0.0 ! ! D36 D(6,13,14,17) -60.0041 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-126|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)|JC22 16|03-May-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3L YP/6-31G(d,p) Freq||NMe4f||1,1|C,-3.258929775,0.4548507776,0.019726421 2|H,-3.6224108836,1.4825827579,0.0251685127|H,-3.622264743,-0.06524915 82,-0.8667631218|H,-3.5906101356,-0.0636644649,0.9194923055|C,-1.23217 61341,-0.9476526495,-0.0145989417|C,-1.2323341127,1.1880334107,1.21612 44087|H,-0.1424236158,-0.9255147131,-0.033083209|H,-1.5804827177,-1.45 52277026,0.8851212268|H,-1.6106182367,-1.4567397069,-0.9011620079|H,-1 .5802794395,0.6638291346,2.1064069018|H,-0.1425875893,1.1934408434,1.1 875484337|H,-1.6112593275,2.2101825006,1.2122227405|N,-1.7497062723,0. 4703571736,-0.006976781|C,-1.2757913644,1.1856203738,-1.2480572237|H,- 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File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 20:20:30 2018.