Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9196. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\oja16\Desktop\3rdyearlab\adduct_freq_oa.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------- Adduct Frequency Analysis ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0.74528 0. 0. H 1.11114 -0.65662 -0.6853 H 1.11116 0.92179 -0.22599 H 1.11116 -0.26519 0.91129 B -0.95342 0. 0. H -1.26111 1.13537 -0.27639 H -1.26111 -0.80705 -0.84506 H -1.26111 -0.32832 1.12146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.745279 0.000002 0.000001 2 1 0 1.111140 -0.656615 -0.685300 3 1 0 1.111159 0.921791 -0.225992 4 1 0 1.111161 -0.265191 0.911285 5 5 0 -0.953416 -0.000001 -0.000002 6 1 0 -1.261111 1.135373 -0.276389 7 1 0 -1.261110 -0.807049 -0.845058 8 1 0 -1.261113 -0.328318 1.121460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.017171 0.000000 3 H 1.017171 1.643876 0.000000 4 H 1.017170 1.643866 1.643875 0.000000 5 B 1.698695 2.272260 2.272277 2.272278 0.000000 6 H 2.321866 3.001001 2.382398 2.999971 1.208363 7 H 2.321864 2.382378 2.999965 3.001003 1.208355 8 H 2.321868 2.999957 3.001012 2.382403 1.208365 6 7 8 6 H 0.000000 7 H 2.023953 0.000000 8 H 2.023950 2.023951 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 7 0 0.000426 0.017801 -0.745066 2 1 0 -0.700157 -0.613328 -1.126509 3 1 0 -0.203273 0.953202 -1.088821 4 1 0 0.905323 -0.260279 -1.117179 5 5 0 -0.000546 -0.022771 0.953144 6 1 0 -0.249907 1.111211 1.287874 7 1 0 -0.864816 -0.816513 1.241471 8 1 0 1.112577 -0.385047 1.252909 --------------------------------------------------------------------- Rotational constants (GHZ): 73.7575403 16.9907794 16.9907647 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1512986455 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 60 RedAO= T EigKep= 8.53D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587155. 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) = -83.2214563758 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=2557731. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.36D+01 1.98D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.61D-01 1.17D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 4.95D-04 7.12D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 8.94D-07 2.82D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.82D-10 5.06D-06. 6 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.01D-13 9.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 126 with 27 vectors. Isotropic polarizability for W= 0.000000 23.44 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41085 -6.67570 -0.94536 -0.54648 -0.54648 Alpha occ. eigenvalues -- -0.49930 -0.34699 -0.26634 -0.26633 Alpha virt. eigenvalues -- 0.02824 0.10120 0.10120 0.18091 0.22809 Alpha virt. eigenvalues -- 0.22811 0.24683 0.45159 0.45160 0.47818 Alpha virt. eigenvalues -- 0.67620 0.67938 0.67939 0.78067 0.81294 Alpha virt. eigenvalues -- 0.81294 0.87053 0.93186 0.93187 0.99663 Alpha virt. eigenvalues -- 1.17313 1.17313 1.45028 1.54401 1.54401 Alpha virt. eigenvalues -- 1.65313 1.76054 1.76055 2.00709 2.08724 Alpha virt. eigenvalues -- 2.19749 2.19749 2.23677 2.23677 2.28210 Alpha virt. eigenvalues -- 2.45142 2.50360 2.50360 2.65576 2.65577 Alpha virt. eigenvalues -- 2.72715 2.91752 2.91753 3.03603 3.17859 Alpha virt. eigenvalues -- 3.25248 3.25249 3.36733 3.36733 3.63041 Alpha virt. eigenvalues -- 4.11785 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41085 -6.67570 -0.94536 -0.54648 -0.54648 1 1 N 1S 0.99264 -0.00013 -0.20471 0.00000 0.00000 2 2S 0.03473 -0.00005 0.42684 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00004 -0.04358 0.49235 4 2PY 0.00002 0.00001 0.00159 0.49221 0.04356 5 2PZ -0.00086 -0.00033 -0.06670 0.01172 0.00131 6 3S 0.00457 0.00207 0.43660 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00001 -0.02232 0.25211 8 3PY -0.00001 -0.00004 0.00050 0.25204 0.02231 9 3PZ 0.00037 0.00151 -0.02102 0.00600 0.00067 10 4XX -0.00828 -0.00021 -0.00886 -0.01054 0.00665 11 4YY -0.00828 -0.00021 -0.00886 0.01136 -0.00655 12 4ZZ -0.00845 -0.00071 -0.00785 -0.00081 -0.00010 13 4XY 0.00000 0.00000 0.00000 -0.00768 -0.01169 14 4XZ 0.00000 0.00000 0.00000 0.00157 -0.02018 15 4YZ 0.00000 0.00001 -0.00003 -0.01959 -0.00195 16 2 H 1S 0.00021 0.00004 0.13902 -0.16654 -0.21824 17 2S -0.00040 0.00110 0.01199 -0.09416 -0.12339 18 3PX -0.00006 0.00009 0.01368 -0.01068 -0.00043 19 3PY -0.00006 0.00007 0.01237 0.00347 -0.01029 20 3PZ -0.00004 0.00019 0.00546 -0.00384 -0.00538 21 3 H 1S 0.00021 0.00004 0.13902 0.27227 -0.03511 22 2S -0.00040 0.00110 0.01199 0.15394 -0.01985 23 3PX -0.00002 0.00003 0.00398 0.00349 0.01156 24 3PY 0.00008 -0.00012 -0.01821 -0.00877 0.00377 25 3PZ -0.00003 0.00019 0.00472 0.00620 -0.00073 26 4 H 1S 0.00021 0.00004 0.13902 -0.10573 0.25335 27 2S -0.00040 0.00110 0.01199 -0.05977 0.14324 28 3PX 0.00008 -0.00011 -0.01766 0.00680 -0.00671 29 3PY -0.00002 0.00003 0.00548 0.00971 0.00691 30 3PZ -0.00004 0.00019 0.00528 -0.00225 0.00612 31 5 B 1S 0.00000 0.99297 -0.02491 0.00000 0.00001 32 2S -0.00016 0.05610 0.03605 0.00000 -0.00001 33 2PX 0.00000 0.00000 0.00002 -0.00399 0.04506 34 2PY 0.00000 0.00003 0.00091 0.04504 0.00398 35 2PZ -0.00017 -0.00143 -0.03805 0.00108 0.00012 36 3S -0.00085 -0.02534 -0.02248 -0.00001 -0.00001 37 3PX 0.00000 0.00000 -0.00001 0.00020 -0.00231 38 3PY -0.00001 -0.00003 -0.00021 -0.00230 -0.00020 39 3PZ 0.00025 0.00120 0.00887 -0.00005 0.00000 40 4XX 0.00000 -0.00921 -0.00316 -0.00182 0.00115 41 4YY 0.00000 -0.00921 -0.00316 0.00209 -0.00111 42 4ZZ 0.00044 -0.00929 0.01231 -0.00027 -0.00003 43 4XY 0.00000 0.00000 0.00000 -0.00133 -0.00195 44 4XZ 0.00000 0.00000 -0.00001 0.00054 -0.00656 45 4YZ -0.00001 0.00000 -0.00043 -0.00645 -0.00061 46 6 H 1S 0.00004 -0.00063 0.00746 0.02001 -0.00255 47 2S 0.00011 0.00492 0.00871 0.02001 -0.00255 48 3PX 0.00000 0.00006 0.00028 0.00015 0.00091 49 3PY -0.00002 -0.00029 -0.00125 -0.00010 0.00021 50 3PZ 0.00001 -0.00009 -0.00097 -0.00069 0.00009 51 7 H 1S 0.00004 -0.00063 0.00746 -0.01221 -0.01606 52 2S 0.00011 0.00492 0.00871 -0.01222 -0.01606 53 3PX 0.00001 0.00022 0.00097 -0.00057 0.00030 54 3PY 0.00001 0.00021 0.00090 0.00049 -0.00051 55 3PZ 0.00001 -0.00008 -0.00092 0.00043 0.00054 56 8 H 1S 0.00004 -0.00063 0.00746 -0.00780 0.01860 57 2S 0.00011 0.00492 0.00871 -0.00780 0.01861 58 3PX -0.00002 -0.00029 -0.00124 0.00032 -0.00002 59 3PY 0.00000 0.00009 0.00042 0.00080 0.00040 60 3PZ 0.00001 -0.00009 -0.00093 0.00029 -0.00063 6 7 8 9 10 O O O O V Eigenvalues -- -0.49930 -0.34699 -0.26634 -0.26633 0.02824 1 1 N 1S -0.01308 -0.05102 0.00000 0.00000 -0.13216 2 2S 0.02600 0.12085 0.00000 0.00000 0.19881 3 2PX -0.00020 -0.00022 -0.03101 -0.07088 0.00008 4 2PY -0.00909 -0.00928 -0.07086 0.03100 0.00368 5 2PZ 0.38119 0.38847 -0.00171 0.00070 -0.15406 6 3S 0.05713 0.23557 0.00001 0.00000 1.78343 7 3PX -0.00013 -0.00015 -0.01694 -0.03881 0.00015 8 3PY -0.00585 -0.00639 -0.03880 0.01693 0.00681 9 3PZ 0.24506 0.26746 -0.00094 0.00038 -0.28467 10 4XX -0.00148 0.00045 0.00135 -0.00245 -0.04150 11 4YY -0.00148 0.00044 -0.00195 0.00270 -0.04150 12 4ZZ 0.00259 -0.01065 0.00060 -0.00025 -0.02975 13 4XY 0.00000 0.00000 0.00266 0.00122 0.00000 14 4XZ 0.00000 0.00001 0.00637 0.01444 -0.00001 15 4YZ -0.00011 0.00031 0.01435 -0.00623 -0.00032 16 2 H 1S -0.06389 -0.04294 0.05610 0.02491 -0.06377 17 2S -0.03154 -0.06081 0.04099 0.01815 -0.83688 18 3PX -0.00438 -0.00226 0.00163 -0.00097 0.00889 19 3PY -0.00419 -0.00230 0.00029 0.00198 0.00806 20 3PZ 0.00792 0.00999 -0.00273 -0.00117 0.00273 21 3 H 1S -0.06388 -0.04294 -0.04962 0.03612 -0.06378 22 2S -0.03153 -0.06081 -0.03621 0.02642 -0.83692 23 3PX -0.00128 -0.00066 -0.00157 -0.00162 0.00258 24 3PY 0.00559 0.00275 0.00082 -0.00121 -0.01181 25 3PZ 0.00815 0.01012 0.00244 -0.00179 0.00225 26 4 H 1S -0.06388 -0.04294 -0.00647 -0.06103 -0.06377 27 2S -0.03154 -0.06081 -0.00477 -0.04457 -0.83686 28 3PX 0.00564 0.00291 -0.00054 0.00147 -0.01148 29 3PY -0.00198 -0.00116 -0.00223 -0.00029 0.00358 30 3PZ 0.00798 0.01002 0.00026 0.00297 0.00261 31 5 B 1S -0.16126 0.09472 0.00000 0.00000 -0.01166 32 2S 0.24568 -0.16093 0.00001 0.00000 0.02623 33 2PX 0.00004 0.00014 0.15086 0.34455 -0.00007 34 2PY 0.00160 0.00547 0.34445 -0.15081 -0.00297 35 2PZ -0.06684 -0.22910 0.00832 -0.00340 0.12431 36 3S 0.15112 -0.14688 -0.00002 0.00000 0.16228 37 3PX 0.00001 0.00003 0.06404 0.14628 -0.00015 38 3PY 0.00032 0.00116 0.14624 -0.06404 -0.00571 39 3PZ -0.01369 -0.04874 0.00354 -0.00144 0.23996 40 4XX -0.00239 -0.01692 -0.01011 0.01792 -0.00095 41 4YY -0.00238 -0.01689 0.00988 -0.01781 -0.00095 42 4ZZ 0.00943 0.03090 0.00024 -0.00010 -0.00594 43 4XY 0.00000 0.00000 -0.02075 -0.01180 0.00000 44 4XZ -0.00001 -0.00003 0.00191 0.00524 0.00000 45 4YZ -0.00033 -0.00132 0.00577 -0.00291 0.00014 46 6 H 1S 0.10305 -0.13508 0.22039 -0.15987 0.01549 47 2S 0.08137 -0.14027 0.25640 -0.18599 -0.09042 48 3PX 0.00159 -0.00124 0.00413 0.00364 0.00046 49 3PY -0.00721 0.00572 -0.00366 0.00410 -0.00223 50 3PZ -0.00328 -0.00063 -0.00405 0.00298 0.00470 51 7 H 1S 0.10305 -0.13508 -0.24865 -0.11093 0.01550 52 2S 0.08136 -0.14027 -0.28927 -0.12905 -0.09039 53 3PX 0.00552 -0.00431 -0.00530 0.00169 0.00160 54 3PY 0.00509 -0.00391 -0.00190 -0.00530 0.00134 55 3PZ -0.00298 -0.00086 0.00443 0.00187 0.00478 56 8 H 1S 0.10305 -0.13508 0.02826 0.27081 0.01549 57 2S 0.08136 -0.14027 0.03289 0.31505 -0.09037 58 3PX -0.00710 0.00556 0.00111 -0.00549 -0.00206 59 3PY 0.00234 -0.00175 0.00540 0.00127 0.00054 60 3PZ -0.00306 -0.00080 -0.00038 -0.00485 0.00476 11 12 13 14 15 V V V V V Eigenvalues -- 0.10120 0.10120 0.18091 0.22809 0.22811 1 1 N 1S 0.00000 0.00000 -0.02518 0.00000 0.00000 2 2S 0.00000 0.00000 0.05358 0.00000 -0.00001 3 2PX 0.14009 0.36253 -0.00020 -0.07756 -0.17366 4 2PY -0.36242 0.14005 -0.00833 0.17362 -0.07752 5 2PZ -0.00859 0.00355 0.34765 0.00412 -0.00197 6 3S 0.00003 0.00001 0.14805 -0.00001 -0.00004 7 3PX 0.32586 0.84293 -0.00048 -0.17580 -0.39459 8 3PY -0.84270 0.32577 -0.01962 0.39450 -0.17571 9 3PZ -0.01997 0.00826 0.81925 0.00935 -0.00448 10 4XX -0.01520 -0.00439 0.00786 -0.01484 -0.00350 11 4YY 0.01541 0.00430 0.00783 0.01583 0.00303 12 4ZZ -0.00021 0.00009 -0.03547 -0.00099 0.00048 13 4XY -0.00511 0.01742 0.00000 -0.00425 0.01654 14 4XZ 0.00193 0.00579 0.00003 0.01063 0.02465 15 4YZ -0.00495 0.00219 0.00120 -0.02382 0.01083 16 2 H 1S -0.05205 0.13358 0.04183 -0.01204 0.03586 17 2S -0.55023 1.41255 0.43786 0.15162 -0.45812 18 3PX 0.00729 -0.00125 -0.00149 0.00204 0.00152 19 3PY -0.00526 -0.00561 -0.00147 -0.00275 -0.00008 20 3PZ 0.00250 -0.00685 0.00465 0.00078 -0.00242 21 3 H 1S 0.14170 -0.02172 0.04182 0.03708 -0.00752 22 2S 1.49837 -0.22980 0.43797 -0.47257 0.09773 23 3PX 0.00030 0.00925 -0.00044 0.00094 0.00337 24 3PY 0.00547 0.00121 0.00185 -0.00082 0.00096 25 3PZ -0.00700 0.00112 0.00473 -0.00253 0.00050 26 4 H 1S -0.08966 -0.11187 0.04182 -0.02503 -0.02836 27 2S -0.94823 -1.18275 0.43790 0.32099 0.36036 28 3PX -0.00530 -0.00207 0.00192 -0.00012 0.00149 29 3PY -0.00612 0.00669 -0.00072 -0.00280 0.00197 30 3PZ 0.00436 0.00579 0.00467 0.00160 0.00199 31 5 B 1S 0.00000 0.00000 0.05029 -0.00001 -0.00001 32 2S -0.00001 0.00000 -0.05229 -0.00003 0.00005 33 2PX 0.03461 0.09004 -0.00022 0.10035 0.22648 34 2PY -0.09001 0.03460 -0.00902 -0.22637 0.10033 35 2PZ -0.00213 0.00088 0.37777 -0.00531 0.00250 36 3S 0.00007 -0.00001 -0.34908 0.00018 0.00011 37 3PX 0.11543 0.30175 -0.00069 0.75581 1.70312 38 3PY -0.30171 0.11531 -0.03101 -1.70269 0.75560 39 3PZ -0.00716 0.00294 1.30502 -0.04017 0.01897 40 4XX -0.00514 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3PX 0.00000 0.00000 0.00023 59 3PY 0.00000 0.00000 0.00000 0.00008 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 Gross orbital populations: 1 1 1 N 1S 1.99170 2 2S 0.78618 3 2PX 0.80988 4 2PY 0.80994 5 2PZ 0.92034 6 3S 0.85638 7 3PX 0.43001 8 3PY 0.43010 9 3PZ 0.58753 10 4XX -0.01125 11 4YY -0.01104 12 4ZZ -0.01326 13 4XY 0.00401 14 4XZ 0.00826 15 4YZ 0.00786 16 2 H 1S 0.50748 17 2S 0.16384 18 3PX 0.00915 19 3PY 0.00825 20 3PZ 0.00667 21 3 H 1S 0.50748 22 2S 0.16384 23 3PX 0.00465 24 3PY 0.01295 25 3PZ 0.00647 26 4 H 1S 0.50748 27 2S 0.16384 28 3PX 0.01243 29 3PY 0.00503 30 3PZ 0.00662 31 5 B 1S 1.99155 32 2S 0.51684 33 2PX 0.60549 34 2PY 0.60532 35 2PZ 0.29892 36 3S 0.33688 37 3PX 0.26004 38 3PY 0.25994 39 3PZ 0.04303 40 4XX 0.01245 41 4YY 0.01230 42 4ZZ 0.00750 43 4XY 0.00943 44 4XZ 0.00246 45 4YZ 0.00275 46 6 H 1S 0.52328 47 2S 0.58515 48 3PX 0.00122 49 3PY 0.00347 50 3PZ 0.00097 51 7 H 1S 0.52328 52 2S 0.58514 53 3PX 0.00249 54 3PY 0.00229 55 3PZ 0.00088 56 8 H 1S 0.52328 57 2S 0.58516 58 3PX 0.00340 59 3PY 0.00136 60 3PZ 0.00090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.516320 0.339464 0.339467 0.339464 0.154175 -0.027415 2 H 0.339464 0.408402 -0.019777 -0.019777 -0.013662 0.002089 3 H 0.339467 -0.019777 0.408400 -0.019777 -0.013663 -0.003430 4 H 0.339464 -0.019777 -0.019777 0.408402 -0.013663 0.002082 5 B 0.154175 -0.013662 -0.013663 -0.013663 3.591386 0.420111 6 H -0.027415 0.002089 -0.003430 0.002082 0.420111 0.761888 7 H -0.027420 -0.003430 0.002083 0.002089 0.420117 -0.020615 8 H -0.027416 0.002082 0.002089 -0.003430 0.420107 -0.020614 7 8 1 N -0.027420 -0.027416 2 H -0.003430 0.002082 3 H 0.002083 0.002089 4 H 0.002089 -0.003430 5 B 0.420117 0.420107 6 H -0.020615 -0.020614 7 H 0.761881 -0.020621 8 H -0.020621 0.761903 Mulliken charges: 1 1 N -0.606639 2 H 0.304608 3 H 0.304609 4 H 0.304609 5 B 0.035093 6 H -0.114096 7 H -0.114084 8 H -0.114100 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.307188 5 B -0.307188 APT charges: 1 1 N -0.401689 2 H 0.186817 3 H 0.186806 4 H 0.186794 5 B 0.541372 6 H -0.233349 7 H -0.233346 8 H -0.233404 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.158727 5 B -0.158727 Electronic spatial extent (au): = 119.7500 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0032 Y= 0.1340 Z= -5.6083 Tot= 5.6099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5595 YY= -15.5598 ZZ= -16.0789 XY= 0.0000 XZ= 0.0002 YZ= 0.0124 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1732 YY= 0.1729 ZZ= -0.3462 XY= 0.0000 XZ= 0.0002 YZ= 0.0124 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3849 YYY= 1.0743 ZZZ= -18.7675 XYY= -0.3660 XXY= -0.2874 XXZ= -8.2485 XZZ= 0.0010 YZZ= 0.0551 YYZ= -8.2225 XYZ= -0.0090 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.1262 YYYY= -34.0414 ZZZZ= -109.3843 XXXY= 0.0219 XXXZ= -1.0119 YYYX= -0.0737 YYYZ= -0.4610 ZZZX= 0.0230 ZZZY= 0.8960 XXYY= -11.4497 XXZZ= -23.8626 YYZZ= -23.9976 XXYZ= 1.6626 YYXZ= 1.0385 ZZXY= 0.0507 N-N= 4.015129864551D+01 E-N=-2.724052137833D+02 KE= 8.236434496810D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.410849 21.956777 2 O -6.675700 10.799646 3 O -0.945357 1.852690 4 O -0.546481 1.347427 5 O -0.546478 1.347432 6 O -0.499304 1.190825 7 O -0.346986 1.232273 8 O -0.266336 0.727553 9 O -0.266332 0.727550 10 V 0.028241 1.062035 11 V 0.101197 1.005290 12 V 0.101199 1.005311 13 V 0.180906 1.151435 14 V 0.228095 0.726268 15 V 0.228107 0.726279 16 V 0.246827 1.153473 17 V 0.451594 1.396333 18 V 0.451602 1.396308 19 V 0.478176 1.615791 20 V 0.676195 2.049139 21 V 0.679384 1.694602 22 V 0.679386 1.694608 23 V 0.780674 2.084460 24 V 0.812942 2.868913 25 V 0.812944 2.868907 26 V 0.870533 2.433083 27 V 0.931861 2.048262 28 V 0.931868 2.048267 29 V 0.996629 2.309359 30 V 1.173131 2.100284 31 V 1.173134 2.100290 32 V 1.450284 2.649314 33 V 1.544010 2.495540 34 V 1.544014 2.495546 35 V 1.653131 2.794736 36 V 1.760544 2.742308 37 V 1.760546 2.742310 38 V 2.007087 2.908459 39 V 2.087236 2.772889 40 V 2.197488 3.462621 41 V 2.197492 3.462627 42 V 2.236772 3.056747 43 V 2.236773 3.056752 44 V 2.282103 3.585329 45 V 2.451416 3.172396 46 V 2.503599 3.389579 47 V 2.503604 3.389580 48 V 2.655765 3.426331 49 V 2.655767 3.426333 50 V 2.727145 3.704784 51 V 2.917523 3.961751 52 V 2.917528 3.961758 53 V 3.036033 4.519860 54 V 3.178591 5.511672 55 V 3.252481 4.496036 56 V 3.252485 4.496059 57 V 3.367330 5.333626 58 V 3.367334 5.333619 59 V 3.630415 7.702943 60 V 4.117847 9.286297 Total kinetic energy from orbitals= 8.236434496810D+01 Exact polarizability: 23.897 -0.001 23.896 0.001 0.033 22.515 Approx polarizability: 30.870 0.000 30.867 0.003 0.127 25.567 ******************************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: Adduct Frequency Analysis Storage needed: 11124 in NPA, 14659 in NBO ( 805305984 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99974 -14.26001 2 N 1 S Val( 2S) 1.44213 -0.67026 3 N 1 S Ryd( 3S) 0.00110 1.41035 4 N 1 S Ryd( 4S) 0.00000 3.84148 5 N 1 px Val( 2p) 1.44504 -0.27744 6 N 1 px Ryd( 3p) 0.00056 0.78869 7 N 1 py Val( 2p) 1.44514 -0.27746 8 N 1 py Ryd( 3p) 0.00056 0.78869 9 N 1 pz Val( 2p) 1.62876 -0.29835 10 N 1 pz Ryd( 3p) 0.00350 0.79693 11 N 1 dxy Ryd( 3d) 0.00024 2.37548 12 N 1 dxz Ryd( 3d) 0.00120 2.16978 13 N 1 dyz Ryd( 3d) 0.00116 2.14861 14 N 1 dx2y2 Ryd( 3d) 0.00028 2.39763 15 N 1 dz2 Ryd( 3d) 0.00005 2.27735 16 H 2 S Val( 1S) 0.55947 0.10364 17 H 2 S Ryd( 2S) 0.00060 0.54130 18 H 2 px Ryd( 2p) 0.00041 2.63853 19 H 2 py Ryd( 2p) 0.00038 2.57551 20 H 2 pz Ryd( 2p) 0.00032 2.37516 21 H 3 S Val( 1S) 0.55947 0.10364 22 H 3 S Ryd( 2S) 0.00060 0.54129 23 H 3 px Ryd( 2p) 0.00025 2.33174 24 H 3 py Ryd( 2p) 0.00055 2.90059 25 H 3 pz Ryd( 2p) 0.00032 2.35688 26 H 4 S Val( 1S) 0.55947 0.10364 27 H 4 S Ryd( 2S) 0.00060 0.54129 28 H 4 px Ryd( 2p) 0.00053 2.86250 29 H 4 py Ryd( 2p) 0.00026 2.35626 30 H 4 pz Ryd( 2p) 0.00032 2.37045 31 B 5 S Cor( 1S) 1.99946 -6.59116 32 B 5 S Val( 2S) 0.85504 0.03896 33 B 5 S Ryd( 3S) 0.00018 0.82268 34 B 5 S Ryd( 4S) 0.00001 3.54138 35 B 5 px Val( 2p) 0.95750 0.11666 36 B 5 px Ryd( 3p) 0.00111 0.44797 37 B 5 py Val( 2p) 0.95718 0.11664 38 B 5 py Ryd( 3p) 0.00111 0.44798 39 B 5 pz Val( 2p) 0.39322 0.09289 40 B 5 pz Ryd( 3p) 0.00121 0.48546 41 B 5 dxy Ryd( 3d) 0.00090 1.99236 42 B 5 dxz Ryd( 3d) 0.00007 1.69485 43 B 5 dyz Ryd( 3d) 0.00008 1.70792 44 B 5 dx2y2 Ryd( 3d) 0.00088 1.97922 45 B 5 dz2 Ryd( 3d) 0.00134 1.93030 46 H 6 S Val( 1S) 1.05874 0.04403 47 H 6 S Ryd( 2S) 0.00011 0.80011 48 H 6 px Ryd( 2p) 0.00003 2.35990 49 H 6 py Ryd( 2p) 0.00027 2.87232 50 H 6 pz Ryd( 2p) 0.00009 2.34535 51 H 7 S Val( 1S) 1.05874 0.04403 52 H 7 S Ryd( 2S) 0.00011 0.80011 53 H 7 px Ryd( 2p) 0.00016 2.64711 54 H 7 py Ryd( 2p) 0.00014 2.59857 55 H 7 pz Ryd( 2p) 0.00008 2.33190 56 H 8 S Val( 1S) 1.05874 0.04403 57 H 8 S Ryd( 2S) 0.00011 0.80011 58 H 8 px Ryd( 2p) 0.00026 2.85344 59 H 8 py Ryd( 2p) 0.00004 2.38909 60 H 8 pz Ryd( 2p) 0.00008 2.33505 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.96947 1.99974 5.96108 0.00866 7.96947 H 2 0.43882 0.00000 0.55947 0.00171 0.56118 H 3 0.43882 0.00000 0.55947 0.00171 0.56118 H 4 0.43882 0.00000 0.55947 0.00171 0.56118 B 5 -0.16928 1.99946 3.16293 0.00689 5.16928 H 6 -0.05923 0.00000 1.05874 0.00050 1.05923 H 7 -0.05924 0.00000 1.05874 0.00050 1.05924 H 8 -0.05924 0.00000 1.05874 0.00050 1.05924 ======================================================================= * Total * 0.00000 3.99920 13.97864 0.02216 18.00000 Natural Population -------------------------------------------------------- Core 3.99920 ( 99.9800% of 4) Valence 13.97864 ( 99.8474% of 14) Natural Minimal Basis 17.97784 ( 99.8769% of 18) Natural Rydberg Basis 0.02216 ( 0.1231% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.44)2p( 4.52) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 0.56) B 5 [core]2S( 0.86)2p( 2.31) H 6 1S( 1.06) H 7 1S( 1.06) H 8 1S( 1.06) 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 17.96723 0.03277 2 7 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.96804 ( 99.772% of 14) ================== ============================ Total Lewis 17.96723 ( 99.818% of 18) ----------------------------------------------------- Valence non-Lewis 0.02475 ( 0.137% of 18) Rydberg non-Lewis 0.00802 ( 0.045% of 18) ================== ============================ Total non-Lewis 0.03277 ( 0.182% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99724) BD ( 1) N 1 - H 2 ( 72.14%) 0.8493* N 1 s( 21.82%)p 3.58( 78.12%)d 0.00( 0.05%) 0.0000 0.4671 -0.0083 -0.0001 -0.6023 -0.0110 -0.5421 -0.0100 -0.3526 -0.0047 0.0105 0.0153 0.0138 0.0013 -0.0014 ( 27.86%) 0.5279* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0003 0.0230 0.0209 0.0052 2. (1.99724) BD ( 1) N 1 - H 3 ( 72.14%) 0.8493* N 1 s( 21.82%)p 3.58( 78.12%)d 0.00( 0.05%) 0.0000 0.4671 -0.0083 -0.0001 -0.1751 -0.0032 0.8048 0.0147 -0.3202 -0.0041 -0.0047 0.0043 -0.0196 -0.0103 -0.0028 ( 27.86%) 0.5279* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0003 0.0067 -0.0305 0.0039 3. (1.99724) BD ( 1) N 1 - H 4 ( 72.14%) 0.8493* N 1 s( 21.82%)p 3.58( 78.12%)d 0.00( 0.05%) 0.0000 0.4671 -0.0083 -0.0001 0.7781 0.0143 -0.2385 -0.0044 -0.3446 -0.0045 -0.0058 -0.0196 0.0060 0.0090 -0.0018 ( 27.86%) 0.5279* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0003 -0.0297 0.0093 0.0049 4. (1.99415) BD ( 1) N 1 - B 5 ( 82.29%) 0.9072* N 1 s( 34.47%)p 1.90( 65.53%)d 0.00( 0.00%) 0.0001 0.5869 0.0166 0.0002 -0.0005 0.0000 -0.0193 0.0011 0.8081 -0.0440 0.0000 0.0000 0.0001 0.0000 -0.0032 ( 17.71%) 0.4208* B 5 s( 15.17%)p 5.57( 84.59%)d 0.02( 0.24%) 0.0000 0.3890 -0.0201 0.0004 0.0005 0.0000 0.0220 0.0005 -0.9192 -0.0213 0.0000 0.0000 -0.0020 0.0000 0.0492 5. (1.99406) BD ( 1) B 5 - H 6 ( 46.92%) 0.6850* B 5 s( 28.28%)p 2.53( 71.63%)d 0.00( 0.09%) 0.0000 0.5318 0.0027 0.0000 -0.1741 0.0013 0.7917 -0.0063 0.2426 0.0157 -0.0104 -0.0011 0.0051 -0.0225 -0.0154 ( 53.08%) 0.7285* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 0.0034 -0.0156 -0.0084 6. (1.99406) BD ( 1) B 5 - H 7 ( 46.92%) 0.6850* B 5 s( 28.28%)p 2.53( 71.63%)d 0.00( 0.09%) 0.0000 0.5318 0.0027 0.0000 -0.6036 0.0045 -0.5545 0.0037 0.2102 0.0160 0.0249 -0.0024 -0.0021 0.0023 -0.0157 ( 53.08%) 0.7285* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 0.0119 0.0111 -0.0078 7. (1.99406) BD ( 1) B 5 - H 8 ( 46.92%) 0.6850* B 5 s( 28.28%)p 2.53( 71.63%)d 0.00( 0.09%) 0.0000 0.5318 0.0027 0.0000 0.7774 -0.0058 -0.2532 0.0015 0.2182 0.0159 -0.0145 0.0035 -0.0011 0.0203 -0.0156 ( 53.08%) 0.7285* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 -0.0154 0.0051 -0.0080 8. (1.99974) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99946) CR ( 1) B 5 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00053) RY*( 1) N 1 s( 57.53%)p 0.69( 39.91%)d 0.04( 2.56%) 0.0000 -0.0196 0.7580 -0.0207 0.0000 0.0003 0.0009 0.0149 -0.0363 -0.6305 0.0000 0.0001 0.0065 0.0001 -0.1598 11. (0.00037) RY*( 2) N 1 s( 0.00%)p 1.00( 16.98%)d 4.89( 83.02%) 0.0000 0.0000 0.0001 0.0000 0.0143 0.4118 0.0000 0.0010 0.0000 0.0002 -0.0744 0.9073 -0.0005 0.0387 0.0009 12. (0.00037) RY*( 3) N 1 s( 0.00%)p 1.00( 16.97%)d 4.89( 83.03%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0010 0.0143 0.4116 0.0003 0.0097 -0.0397 -0.0015 0.9090 -0.0310 0.0376 13. (0.00002) RY*( 4) N 1 s( 41.09%)p 1.43( 58.90%)d 0.00( 0.01%) 14. (0.00000) RY*( 5) N 1 s( 99.76%)p 0.00( 0.23%)d 0.00( 0.00%) 15. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 16. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 82.96%)d 0.21( 17.04%) 17. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 83.01%)d 0.20( 16.99%) 18. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 19. (0.00000) RY*(10) N 1 s( 1.67%)p 0.56( 0.93%)d58.50( 97.40%) 20. (0.00074) RY*( 1) H 2 s( 75.61%)p 0.32( 24.39%) 0.0006 0.8696 0.0340 0.0421 -0.4908 21. (0.00023) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0005 0.6742 -0.7384 -0.0157 22. (0.00017) RY*( 3) H 2 s( 24.01%)p 3.17( 75.99%) 0.0023 0.4900 -0.1520 -0.1563 0.8440 23. (0.00001) RY*( 4) H 2 s( 0.48%)p99.99( 99.52%) 24. (0.00074) RY*( 1) H 3 s( 75.62%)p 0.32( 24.38%) 0.0006 0.8696 0.0097 -0.0327 -0.4926 25. (0.00023) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0006 -0.9767 -0.2145 -0.0041 26. (0.00017) RY*( 3) H 3 s( 24.00%)p 3.17( 76.00%) 0.0023 0.4899 -0.0426 0.1790 0.8521 27. (0.00001) RY*( 4) H 3 s( 0.48%)p99.99( 99.52%) 28. (0.00074) RY*( 1) H 4 s( 75.62%)p 0.32( 24.38%) 0.0006 0.8696 -0.0429 0.0258 -0.4912 29. (0.00023) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0007 0.3026 0.9528 0.0248 30. (0.00017) RY*( 3) H 4 s( 24.00%)p 3.17( 76.00%) 0.0023 0.4899 0.1931 -0.0836 0.8460 31. (0.00001) RY*( 4) H 4 s( 0.48%)p99.99( 99.52%) 32. (0.00112) RY*( 1) B 5 s( 0.00%)p 1.00( 95.39%)d 0.05( 4.61%) 0.0000 0.0000 0.0000 0.0000 0.0094 0.9766 0.0000 0.0001 0.0000 0.0005 0.0323 -0.2114 0.0005 -0.0201 -0.0002 33. (0.00112) RY*( 2) B 5 s( 0.00%)p 1.00( 95.39%)d 0.05( 4.61%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0094 0.9763 0.0002 0.0232 0.0203 0.0005 -0.2125 0.0222 -0.0088 34. (0.00056) RY*( 3) B 5 s( 1.29%)p72.90( 94.13%)d 3.54( 4.57%) 0.0000 0.0178 0.0039 0.1122 0.0000 0.0005 -0.0010 0.0230 0.0414 -0.9691 0.0000 -0.0002 -0.0088 -0.0001 0.2137 35. (0.00003) RY*( 4) B 5 s( 99.37%)p 0.00( 0.04%)d 0.01( 0.58%) 36. (0.00000) RY*( 5) B 5 s( 98.66%)p 0.01( 1.34%)d 0.00( 0.00%) 37. (0.00000) RY*( 6) B 5 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 38. (0.00000) RY*( 7) B 5 s( 0.00%)p 1.00( 4.48%)d21.34( 95.52%) 39. (0.00000) RY*( 8) B 5 s( 0.00%)p 1.00( 4.53%)d21.07( 95.47%) 40. (0.00000) RY*( 9) B 5 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 41. (0.00000) RY*(10) B 5 s( 0.67%)p 7.15( 4.80%)d99.99( 94.53%) 42. (0.00011) RY*( 1) H 6 s( 98.76%)p 0.01( 1.24%) -0.0013 0.9938 0.0053 -0.0211 -0.1091 43. (0.00002) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 44. (0.00001) RY*( 3) H 6 s( 0.07%)p99.99( 99.93%) 45. (0.00002) RY*( 4) H 6 s( 1.20%)p82.45( 98.80%) 46. (0.00011) RY*( 1) H 7 s( 98.76%)p 0.01( 1.24%) -0.0013 0.9938 0.0181 0.0190 -0.1081 47. (0.00001) RY*( 2) H 7 s( 0.05%)p99.99( 99.95%) 48. (0.00001) RY*( 3) H 7 s( 0.05%)p99.99( 99.95%) 49. (0.00002) RY*( 4) H 7 s( 1.18%)p84.08( 98.82%) 50. (0.00011) RY*( 1) H 8 s( 98.76%)p 0.01( 1.24%) -0.0013 0.9938 -0.0231 0.0099 -0.1083 51. (0.00002) RY*( 2) H 8 s( 0.01%)p99.99( 99.99%) 52. (0.00002) RY*( 3) H 8 s( 0.70%)p99.99( 99.30%) 53. (0.00000) RY*( 4) H 8 s( 0.56%)p99.99( 99.44%) 54. (0.00491) BD*( 1) N 1 - H 2 ( 27.86%) 0.5279* N 1 s( 21.82%)p 3.58( 78.12%)d 0.00( 0.05%) 0.0000 -0.4671 0.0083 0.0001 0.6023 0.0110 0.5421 0.0100 0.3526 0.0047 -0.0105 -0.0153 -0.0138 -0.0013 0.0014 ( 72.14%) -0.8493* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 -0.0003 -0.0230 -0.0209 -0.0052 55. (0.00491) BD*( 1) N 1 - H 3 ( 27.86%) 0.5279* N 1 s( 21.82%)p 3.58( 78.12%)d 0.00( 0.05%) 0.0000 -0.4671 0.0083 0.0001 0.1751 0.0032 -0.8048 -0.0147 0.3202 0.0041 0.0047 -0.0043 0.0196 0.0103 0.0028 ( 72.14%) -0.8493* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 -0.0003 -0.0067 0.0305 -0.0039 56. (0.00491) BD*( 1) N 1 - H 4 ( 27.86%) 0.5279* N 1 s( 21.82%)p 3.58( 78.12%)d 0.00( 0.05%) 0.0000 -0.4671 0.0083 0.0001 -0.7781 -0.0143 0.2385 0.0044 0.3446 0.0045 0.0058 0.0196 -0.0060 -0.0090 0.0018 ( 72.14%) -0.8493* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 -0.0003 0.0297 -0.0093 -0.0049 57. (0.00566) BD*( 1) N 1 - B 5 ( 17.71%) 0.4208* N 1 s( 34.47%)p 1.90( 65.53%)d 0.00( 0.00%) -0.0001 -0.5869 -0.0166 -0.0002 0.0005 0.0000 0.0193 -0.0011 -0.8081 0.0440 0.0000 0.0000 -0.0001 0.0000 0.0032 ( 82.29%) -0.9072* B 5 s( 15.17%)p 5.57( 84.59%)d 0.02( 0.24%) 0.0000 -0.3890 0.0201 -0.0004 -0.0005 0.0000 -0.0220 -0.0005 0.9192 0.0213 0.0000 0.0000 0.0020 0.0000 -0.0492 58. (0.00145) BD*( 1) B 5 - H 6 ( 53.08%) 0.7285* B 5 s( 28.28%)p 2.53( 71.63%)d 0.00( 0.09%) 0.0000 0.5318 0.0027 0.0000 -0.1741 0.0013 0.7917 -0.0063 0.2426 0.0157 -0.0104 -0.0011 0.0051 -0.0225 -0.0154 ( 46.92%) -0.6850* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 0.0034 -0.0156 -0.0084 59. (0.00145) BD*( 1) B 5 - H 7 ( 53.08%) 0.7285* B 5 s( 28.28%)p 2.53( 71.63%)d 0.00( 0.09%) 0.0000 0.5318 0.0027 0.0000 -0.6036 0.0045 -0.5545 0.0037 0.2102 0.0160 0.0249 -0.0024 -0.0021 0.0023 -0.0157 ( 46.92%) -0.6850* H 7 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 0.0119 0.0111 -0.0078 60. (0.00145) BD*( 1) B 5 - H 8 ( 53.08%) 0.7285* B 5 s( 28.28%)p 2.53( 71.63%)d 0.00( 0.09%) 0.0000 0.5318 0.0027 0.0000 0.7774 -0.0058 -0.2532 0.0015 0.2182 0.0159 -0.0145 0.0035 -0.0011 0.0203 -0.0156 ( 46.92%) -0.6850* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 -0.0154 0.0051 -0.0080 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 ======================================================================================== 1. BD ( 1) N 1 - H 2 112.0 222.0 113.4 222.0 1.4 -- -- -- 2. BD ( 1) N 1 - H 3 109.8 102.3 111.1 102.3 1.4 -- -- -- 3. BD ( 1) N 1 - H 4 111.5 342.9 112.8 343.0 1.4 -- -- -- 5. BD ( 1) B 5 - H 6 73.9 102.4 72.2 102.4 1.7 -- -- -- 6. BD ( 1) B 5 - H 7 76.2 222.6 74.5 222.6 1.7 -- -- -- 7. BD ( 1) B 5 - H 8 75.6 342.0 73.9 341.9 1.7 -- -- -- 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) N 1 - H 2 / 57. BD*( 1) N 1 - B 5 0.69 0.92 0.023 1. BD ( 1) N 1 - H 2 / 59. BD*( 1) B 5 - H 7 0.51 1.16 0.022 2. BD ( 1) N 1 - H 3 / 33. RY*( 2) B 5 0.51 1.17 0.022 2. BD ( 1) N 1 - H 3 / 57. BD*( 1) N 1 - B 5 0.69 0.92 0.023 2. BD ( 1) N 1 - H 3 / 58. BD*( 1) B 5 - H 6 0.51 1.16 0.022 3. BD ( 1) N 1 - H 4 / 57. BD*( 1) N 1 - B 5 0.69 0.92 0.023 3. BD ( 1) N 1 - H 4 / 60. BD*( 1) B 5 - H 8 0.51 1.16 0.022 4. BD ( 1) N 1 - B 5 / 20. RY*( 1) H 2 0.80 1.59 0.032 4. BD ( 1) N 1 - B 5 / 24. RY*( 1) H 3 0.80 1.59 0.032 4. BD ( 1) N 1 - B 5 / 28. RY*( 1) H 4 0.80 1.59 0.032 4. BD ( 1) N 1 - B 5 / 54. BD*( 1) N 1 - H 2 1.36 1.01 0.033 4. BD ( 1) N 1 - B 5 / 55. BD*( 1) N 1 - H 3 1.36 1.01 0.033 4. BD ( 1) N 1 - B 5 / 56. BD*( 1) N 1 - H 4 1.36 1.01 0.033 5. BD ( 1) B 5 - H 6 / 54. BD*( 1) N 1 - H 2 0.71 0.76 0.021 5. BD ( 1) B 5 - H 6 / 56. BD*( 1) N 1 - H 4 0.71 0.76 0.021 5. BD ( 1) B 5 - H 6 / 57. BD*( 1) N 1 - B 5 0.69 0.59 0.018 6. BD ( 1) B 5 - H 7 / 55. BD*( 1) N 1 - H 3 0.71 0.76 0.021 6. BD ( 1) B 5 - H 7 / 56. BD*( 1) N 1 - H 4 0.71 0.76 0.021 6. BD ( 1) B 5 - H 7 / 57. BD*( 1) N 1 - B 5 0.69 0.59 0.018 7. BD ( 1) B 5 - H 8 / 54. BD*( 1) N 1 - H 2 0.71 0.76 0.021 7. BD ( 1) B 5 - H 8 / 55. BD*( 1) N 1 - H 3 0.71 0.76 0.021 7. BD ( 1) B 5 - H 8 / 57. BD*( 1) N 1 - B 5 0.69 0.59 0.018 8. CR ( 1) N 1 / 34. RY*( 3) B 5 0.76 14.86 0.095 9. CR ( 1) B 5 / 57. BD*( 1) N 1 - B 5 1.27 6.84 0.083 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) N 1 - H 2 1.99724 -0.67549 57(g),59(v) 2. BD ( 1) N 1 - H 3 1.99724 -0.67550 57(g),33(v),58(v) 3. BD ( 1) N 1 - H 4 1.99724 -0.67550 57(g),60(v) 4. BD ( 1) N 1 - B 5 1.99415 -0.58366 54(g),55(g),56(g),20(v) 24(v),28(v) 5. BD ( 1) B 5 - H 6 1.99406 -0.34059 54(v),56(v),57(g) 6. BD ( 1) B 5 - H 7 1.99406 -0.34059 56(v),55(v),57(g) 7. BD ( 1) B 5 - H 8 1.99406 -0.34058 55(v),54(v),57(g) 8. CR ( 1) N 1 1.99974 -14.25987 34(v) 9. CR ( 1) B 5 1.99946 -6.59121 57(g) 10. RY*( 1) N 1 0.00053 1.26390 11. RY*( 2) N 1 0.00037 1.89028 12. RY*( 3) N 1 0.00037 1.89039 13. RY*( 4) N 1 0.00002 0.97179 14. RY*( 5) N 1 0.00000 3.82376 15. RY*( 6) N 1 0.00000 2.41851 16. RY*( 7) N 1 0.00000 1.01940 17. RY*( 8) N 1 0.00000 1.01721 18. RY*( 9) N 1 0.00000 2.42114 19. RY*( 10) N 1 0.00000 2.27340 20. RY*( 1) H 2 0.00074 1.00660 21. RY*( 2) H 2 0.00023 2.30341 22. RY*( 3) H 2 0.00017 1.85852 23. RY*( 4) H 2 0.00001 2.95291 24. RY*( 1) H 3 0.00074 1.00655 25. RY*( 2) H 3 0.00023 2.30340 26. RY*( 3) H 3 0.00017 1.85857 27. RY*( 4) H 3 0.00001 2.95291 28. RY*( 1) H 4 0.00074 1.00654 29. RY*( 2) H 4 0.00023 2.30341 30. RY*( 3) H 4 0.00017 1.85858 31. RY*( 4) H 4 0.00001 2.95292 32. RY*( 1) B 5 0.00112 0.49503 33. RY*( 2) B 5 0.00112 0.49502 34. RY*( 3) B 5 0.00056 0.59951 35. RY*( 4) B 5 0.00003 0.80595 36. RY*( 5) B 5 0.00000 3.52366 37. RY*( 6) B 5 0.00000 1.98050 38. RY*( 7) B 5 0.00000 1.65325 39. RY*( 8) B 5 0.00000 1.66489 40. RY*( 9) B 5 0.00000 1.96876 41. RY*( 10) B 5 0.00000 1.83420 42. RY*( 1) H 6 0.00011 0.82835 43. RY*( 2) H 6 0.00002 2.35953 44. RY*( 3) H 6 0.00001 2.86575 45. RY*( 4) H 6 0.00002 2.32190 46. RY*( 1) H 7 0.00011 0.82834 47. RY*( 2) H 7 0.00001 2.64300 48. RY*( 3) H 7 0.00001 2.59452 49. RY*( 4) H 7 0.00002 2.30968 50. RY*( 1) H 8 0.00011 0.82834 51. RY*( 2) H 8 0.00002 2.33357 52. RY*( 3) H 8 0.00002 2.31798 53. RY*( 4) H 8 0.00000 2.89564 54. BD*( 1) N 1 - H 2 0.00491 0.42319 55. BD*( 1) N 1 - H 3 0.00491 0.42320 56. BD*( 1) N 1 - H 4 0.00491 0.42320 57. BD*( 1) N 1 - B 5 0.00566 0.24829 58. BD*( 1) B 5 - H 6 0.00145 0.48893 59. BD*( 1) B 5 - H 7 0.00145 0.48894 60. BD*( 1) B 5 - H 8 0.00145 0.48893 ------------------------------- Total Lewis 17.96723 ( 99.8180%) Valence non-Lewis 0.02475 ( 0.1375%) Rydberg non-Lewis 0.00802 ( 0.0446%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 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 --- -248.7034 -23.0791 -0.0007 -0.0005 -0.0002 7.2507 Low frequencies --- 10.9381 604.0118 676.3638 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.4714496 2.4735631 6.2052563 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 -- -248.7009 604.0118 676.3624 Red. masses -- 1.0078 5.4431 1.0528 Frc consts -- 0.0367 1.1700 0.2838 IR Inten -- 0.0000 26.1802 3.9997 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 -0.01 0.38 0.04 0.04 0.00 2 1 -0.30 0.33 0.01 0.00 -0.01 0.37 -0.14 -0.13 0.63 3 1 0.44 0.10 0.00 0.00 -0.01 0.36 -0.18 -0.11 -0.28 4 1 -0.14 -0.43 -0.01 -0.01 -0.01 0.36 -0.15 -0.13 -0.36 5 5 0.00 0.00 0.00 0.00 0.01 -0.51 0.01 0.01 0.00 6 1 -0.36 -0.08 0.00 0.01 -0.04 -0.25 -0.11 -0.08 0.17 7 1 0.25 -0.27 -0.01 0.04 0.04 -0.26 -0.08 -0.05 -0.39 8 1 0.11 0.35 0.01 -0.05 0.02 -0.25 -0.09 -0.10 0.21 4 5 6 A A A Frequencies -- 676.9827 1020.3925 1020.8153 Red. masses -- 1.0527 1.3111 1.3115 Frc consts -- 0.2843 0.8043 0.8052 IR Inten -- 3.9614 34.2762 34.2996 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.04 0.00 0.09 0.04 0.00 -0.04 0.09 0.00 2 1 0.14 -0.17 0.04 -0.06 -0.01 0.34 0.05 -0.08 0.13 3 1 0.13 -0.12 -0.57 -0.10 -0.03 -0.06 0.03 -0.03 -0.36 4 1 0.11 -0.17 0.52 -0.05 -0.04 -0.28 0.00 -0.09 0.23 5 5 -0.01 0.01 0.00 -0.13 -0.05 0.00 0.05 -0.13 0.00 6 1 0.08 -0.08 0.35 0.17 0.05 -0.11 -0.04 0.06 -0.67 7 1 0.09 -0.11 -0.03 0.08 -0.03 0.64 -0.10 0.13 0.25 8 1 0.06 -0.09 -0.33 0.07 0.11 -0.53 0.01 0.14 0.44 7 8 9 A A A Frequencies -- 1202.7852 1203.0090 1206.1679 Red. masses -- 1.0628 1.0629 1.1369 Frc consts -- 0.9059 0.9063 0.9745 IR Inten -- 2.7637 2.9878 89.4771 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.04 2 1 0.00 0.00 -0.01 0.01 -0.01 0.00 0.01 0.02 -0.01 3 1 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 -0.02 -0.02 4 1 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.01 5 5 -0.04 -0.06 0.00 0.06 -0.04 0.00 0.00 0.00 0.10 6 1 0.53 0.02 0.19 -0.51 -0.20 0.16 -0.02 0.19 -0.56 7 1 -0.23 0.07 -0.28 -0.47 0.55 0.06 -0.09 -0.13 -0.55 8 1 0.19 0.70 0.07 0.19 0.14 -0.30 0.15 -0.06 -0.53 10 11 12 A A A Frequencies -- 1311.1224 1677.8989 1678.5071 Red. masses -- 1.1648 1.0558 1.0558 Frc consts -- 1.1797 1.7513 1.7525 IR Inten -- 146.3585 29.6301 29.6756 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.11 -0.04 -0.05 0.00 0.05 -0.04 0.00 2 1 0.15 0.15 -0.53 -0.20 -0.01 0.28 -0.48 0.56 -0.04 3 1 0.05 -0.19 -0.54 0.58 0.03 -0.18 -0.45 -0.21 -0.22 4 1 -0.20 0.08 -0.53 0.17 0.69 -0.08 0.21 0.19 0.27 5 5 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 6 1 0.00 -0.02 0.05 0.01 0.00 -0.01 -0.01 -0.01 -0.01 7 1 0.01 0.01 0.05 -0.01 0.00 0.02 -0.01 0.01 0.00 8 1 -0.02 0.01 0.05 0.00 0.01 -0.01 0.01 0.00 0.02 13 14 15 A A A Frequencies -- 2478.5304 2539.6574 2539.7221 Red. masses -- 1.0218 1.1186 1.1187 Frc consts -- 3.6982 4.2510 4.2514 IR Inten -- 70.2110 227.1197 227.0422 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 3 1 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 4 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 5 0.00 0.00 0.04 0.01 0.10 0.00 0.10 -0.01 0.00 6 1 0.12 -0.54 -0.16 0.16 -0.71 -0.22 -0.04 0.27 0.08 7 1 0.41 0.38 -0.14 -0.45 -0.40 0.15 -0.36 -0.35 0.13 8 1 -0.53 0.17 -0.14 0.13 -0.02 0.03 -0.73 0.24 -0.20 16 17 18 A A A Frequencies -- 3483.0342 3601.4043 3601.5584 Red. masses -- 1.0274 1.0920 1.0921 Frc consts -- 7.3438 8.3451 8.3461 IR Inten -- 7.3500 33.9164 33.9316 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 -0.05 -0.06 0.00 -0.06 0.05 0.00 2 1 -0.40 -0.37 -0.19 0.56 0.50 0.29 0.05 0.07 0.03 3 1 -0.12 0.54 -0.17 -0.11 0.44 -0.16 0.12 -0.61 0.21 4 1 0.52 -0.16 -0.18 0.29 -0.11 -0.12 0.67 -0.20 -0.26 5 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 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 5 and mass 11.00931 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.46857 106.21886 106.21895 X -0.00057 0.00000 1.00000 Y -0.02388 0.99971 -0.00001 Z 0.99971 0.02388 0.00057 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.53980 0.81543 0.81543 Rotational constants (GHZ): 73.75754 16.99078 16.99076 1 imaginary frequencies ignored. Zero-point vibrational energy 182561.9 (Joules/Mol) 43.63333 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 869.04 973.13 974.03 1468.12 1468.72 (Kelvin) 1730.54 1730.86 1735.40 1886.41 2414.12 2414.99 3566.05 3654.00 3654.09 5011.30 5181.61 5181.83 Zero-point correction= 0.069534 (Hartree/Particle) Thermal correction to Energy= 0.072902 Thermal correction to Enthalpy= 0.073846 Thermal correction to Gibbs Free Energy= 0.046323 Sum of electronic and zero-point Energies= -83.151922 Sum of electronic and thermal Energies= -83.148554 Sum of electronic and thermal Enthalpies= -83.147610 Sum of electronic and thermal Free Energies= -83.175133 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.747 10.278 57.928 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.251 Vibrational 43.969 4.316 1.444 Vibration 1 0.962 1.023 0.443 Q Log10(Q) Ln(Q) Total Bot 0.493162D-21 -21.307011 -49.061205 Total V=0 0.474687D+11 10.676408 24.583337 Vib (Bot) 0.121869D-31 -31.914106 -73.484946 Vib (Bot) 1 0.246193D+00 -0.608725 -1.401641 Vib (V=0) 0.117304D+01 0.069312 0.159597 Vib (V=0) 1 0.105732D+01 0.024208 0.055742 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.594775D+04 3.774352 8.690768 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000043697 -0.000001167 0.000009069 2 1 -0.000014224 0.000008831 0.000014078 3 1 -0.000026757 -0.000010595 -0.000006014 4 1 -0.000025399 0.000006296 -0.000009316 5 5 0.000259505 -0.000010033 0.000008224 6 1 -0.000054667 0.000018051 -0.000002573 7 1 -0.000053742 -0.000005270 -0.000016046 8 1 -0.000041019 -0.000006113 0.000002577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259505 RMS 0.000057677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00236 0.01994 0.01997 0.04310 0.05630 Eigenvalues --- 0.05635 0.08418 0.08419 0.11971 0.13855 Eigenvalues --- 0.13865 0.18762 0.29803 0.51032 0.51037 Eigenvalues --- 0.61622 0.95193 0.95218 Eigenvalue 1 is -2.36D-03 should be greater than 0.000000 Eigenvector: Z3 Y4 Z6 Y8 Y2 1 0.43534 -0.43016 -0.35357 0.34943 0.32351 Z2 Y7 Z7 Z4 Y3 1 -0.31013 -0.26326 0.25142 -0.12533 0.10685 Angle between quadratic step and forces= 71.46 degrees. Linear search not attempted -- first point. TrRot= 0.000141 -0.000013 -0.000007 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.40837 -0.00004 0.00000 -0.00032 -0.00018 1.40820 Y1 0.00000 0.00000 0.00000 -0.00005 -0.00006 -0.00006 Z1 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 X2 2.09975 -0.00001 0.00000 -0.00023 -0.00009 2.09966 Y2 -1.24082 0.00001 0.00000 -0.00162 -0.00163 -1.24246 Z2 -1.29503 0.00001 0.00000 0.00159 0.00159 -1.29344 X3 2.09979 -0.00003 0.00000 -0.00067 -0.00052 2.09927 Y3 1.74193 -0.00001 0.00000 -0.00049 -0.00051 1.74142 Z3 -0.42706 -0.00001 0.00000 -0.00220 -0.00221 -0.42927 X4 2.09979 -0.00003 0.00000 -0.00067 -0.00053 2.09926 Y4 -0.50114 0.00001 0.00000 0.00216 0.00214 -0.49900 Z4 1.72208 -0.00001 0.00000 0.00071 0.00070 1.72278 X5 -1.80170 0.00026 0.00000 0.00134 0.00148 -1.80022 Y5 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00003 Z5 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00003 X6 -2.38315 -0.00005 0.00000 -0.00019 -0.00004 -2.38320 Y6 2.14554 0.00002 0.00000 0.00023 0.00022 2.14577 Z6 -0.52230 0.00000 0.00000 0.00183 0.00182 -0.52048 X7 -2.38315 -0.00005 0.00000 -0.00043 -0.00029 -2.38344 Y7 -1.52510 -0.00001 0.00000 0.00155 0.00154 -1.52356 Z7 -1.59693 -0.00002 0.00000 -0.00111 -0.00112 -1.59805 X8 -2.38316 -0.00004 0.00000 0.00003 0.00017 -2.38299 Y8 -0.62043 -0.00001 0.00000 -0.00166 -0.00166 -0.62210 Z8 2.11925 0.00000 0.00000 -0.00073 -0.00074 2.11851 Item Value Threshold Converged? 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0.00008074,0.00074055,-0.00072455,0.00054492,0.00051653,-0.00058336,-0 .00080910,0.00003614,0.00188380,-0.00002449,0.00078959,0.04052845,0.04 333840,-0.18403959,0.00081754,0.00224020,-0.00241662,0.00352496,0.0033 1629,-0.01204537,-0.04554921,-0.04852548,0.19641877||0.00004370,0.0000 0117,-0.00000907,0.00001422,-0.00000883,-0.00001408,0.00002676,0.00001 060,0.00000601,0.00002540,-0.00000630,0.00000932,-0.00025950,0.0000100 3,-0.00000822,0.00005467,-0.00001805,0.00000257,0.00005374,0.00000527, 0.00001605,0.00004102,0.00000611,-0.00000258|||@ TO DRY ONE'S EYES AND LAUGH AT A FALL AND BAFFLED, GET UP AND BEGIN AGAIN. R. BROWNING Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 11:27:51 2019.