Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9616. 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 21-May-2019 ****************************************** %chk=H:\Year2 computing\Inorganic\day1_NH3BH3_1_FRE.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 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=-5,75=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0968 0.95076 -0.00123 H -1.09679 -0.47645 -0.82276 H -1.0968 -0.47431 0.824 H 1.24175 -1.17099 0.00153 H 1.24175 0.58417 -1.01486 H 1.24175 0.58681 1.01334 N -0.73127 0. 0. B 0.9368 0. 0. 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 1 0 -1.096802 0.950757 -0.001234 2 1 0 -1.096793 -0.476450 -0.822764 3 1 0 -1.096795 -0.474312 0.823998 4 1 0 1.241745 -1.170986 0.001527 5 1 0 1.241752 0.584169 -1.014865 6 1 0 1.241753 0.586813 1.013338 7 7 0 -0.731267 0.000001 0.000000 8 5 0 0.936801 0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646764 0.000000 3 H 1.646763 1.646763 0.000000 4 H 3.157626 2.574994 2.574992 0.000000 5 H 2.575009 2.574997 3.157626 2.028207 0.000000 6 H 2.575005 3.157625 2.575003 2.028206 2.028205 7 N 1.018604 1.018605 1.018605 2.294339 2.294342 8 B 2.244879 2.244872 2.244874 1.210043 1.210041 6 7 8 6 H 0.000000 7 N 2.294343 0.000000 8 B 1.210040 1.668068 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 1 0 0.061316 -0.867460 -1.162182 2 1 0 -0.860472 0.493295 -1.059787 3 1 0 0.782178 0.609609 -1.059942 4 1 0 -0.076074 1.076203 1.322551 5 1 0 -0.963922 -0.742999 1.196645 6 1 0 1.059218 -0.599754 1.196456 7 7 0 -0.003773 0.052324 -0.729383 8 5 0 0.004834 -0.067032 0.934387 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684468 17.4992517 17.4992489 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 40.4349502765 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= 8.41D-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=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=2589627. 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) = -83.2246889481 A.U. after 10 cycles NFock= 10 Conv=0.98D-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=2559201. 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= 1.38D+01 1.88D+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= 1.66D-01 1.25D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.53D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.43D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.07D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.10D-07. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 125 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 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 -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 1 1 H 1S 0.00022 0.00012 0.13830 -0.26005 -0.08640 2 2S -0.00040 0.00134 0.01201 -0.14670 -0.04874 3 3PX 0.00001 -0.00001 -0.00127 -0.00324 0.01172 4 3PY -0.00008 0.00011 0.01799 -0.00866 -0.00197 5 3PZ -0.00004 0.00024 0.00659 -0.00683 -0.00227 6 2 H 1S 0.00022 0.00012 0.13830 0.20485 -0.18201 7 2S -0.00040 0.00134 0.01201 0.11556 -0.10268 8 3PX -0.00007 0.00012 0.01663 0.00985 -0.00162 9 3PY 0.00004 -0.00007 -0.00843 0.00385 0.01118 10 3PZ -0.00003 0.00022 0.00460 0.00513 -0.00355 11 3 H 1S 0.00022 0.00012 0.13830 0.05520 0.26841 12 2S -0.00040 0.00134 0.01201 0.03114 0.15142 13 3PX 0.00007 -0.00011 -0.01527 -0.00823 -0.00619 14 3PY 0.00005 -0.00009 -0.01069 0.00871 -0.00760 15 3PZ -0.00003 0.00022 0.00461 0.00199 0.00591 16 4 H 1S 0.00004 -0.00063 0.00783 0.01916 0.00636 17 2S 0.00008 0.00507 0.00792 0.01836 0.00610 18 3PX 0.00000 0.00002 0.00009 -0.00026 0.00087 19 3PY -0.00002 -0.00029 -0.00127 -0.00040 -0.00007 20 3PZ 0.00002 -0.00012 -0.00093 -0.00059 -0.00020 21 5 H 1S 0.00004 -0.00063 0.00783 -0.00407 -0.01977 22 2S 0.00008 0.00507 0.00792 -0.00390 -0.01895 23 3PX 0.00001 0.00024 0.00111 -0.00057 -0.00026 24 3PY 0.00001 0.00017 0.00081 0.00068 -0.00044 25 3PZ 0.00002 -0.00008 -0.00078 0.00017 0.00055 26 6 H 1S 0.00004 -0.00063 0.00783 -0.01509 0.01341 27 2S 0.00008 0.00507 0.00792 -0.01446 0.01285 28 3PX -0.00001 -0.00027 -0.00121 0.00057 0.00003 29 3PY 0.00000 0.00014 0.00064 0.00036 0.00077 30 3PZ 0.00002 -0.00008 -0.00078 0.00047 -0.00034 31 7 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 32 2S 0.03475 0.00002 0.42801 0.00000 0.00000 33 2PX 0.00000 0.00000 -0.00033 -0.18870 0.45743 34 2PY 0.00006 0.00003 0.00458 0.45619 0.18839 35 2PZ -0.00085 -0.00036 -0.06378 0.03371 0.01115 36 3S 0.00450 0.00152 0.43480 0.00000 0.00000 37 3PX 0.00000 0.00001 -0.00011 -0.09652 0.23397 38 3PY -0.00002 -0.00012 0.00149 0.23334 0.09636 39 3PZ 0.00033 0.00170 -0.02080 0.01724 0.00570 40 4XX -0.00828 -0.00020 -0.00880 0.01229 0.00206 41 4YY -0.00828 -0.00020 -0.00879 -0.00994 -0.00128 42 4ZZ -0.00847 -0.00058 -0.00782 -0.00235 -0.00078 43 4XY 0.00000 0.00000 0.00000 -0.00318 0.01533 44 4XZ 0.00000 0.00000 0.00001 0.00714 -0.01694 45 4YZ 0.00002 0.00003 -0.00008 -0.01879 -0.00761 46 8 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 47 2S -0.00017 0.05630 0.03784 0.00000 0.00000 48 2PX 0.00000 -0.00001 -0.00021 -0.01808 0.04383 49 2PY 0.00001 0.00010 0.00297 0.04371 0.01805 50 2PZ -0.00021 -0.00145 -0.04141 0.00323 0.00107 51 3S -0.00073 -0.02600 -0.01979 0.00000 0.00000 52 3PX 0.00000 0.00001 0.00005 0.00069 -0.00167 53 3PY -0.00002 -0.00010 -0.00067 -0.00167 -0.00069 54 3PZ 0.00024 0.00133 0.00931 -0.00012 -0.00004 55 4XX 0.00000 -0.00921 -0.00343 -0.00075 -0.00020 56 4YY 0.00000 -0.00921 -0.00334 0.00160 0.00048 57 4ZZ 0.00046 -0.00924 0.01335 -0.00085 -0.00028 58 4XY 0.00000 0.00000 -0.00001 -0.00007 -0.00042 59 4XZ 0.00000 0.00000 0.00010 0.00279 -0.00679 60 4YZ -0.00004 0.00000 -0.00139 -0.00661 -0.00274 6 7 8 9 10 O O O O V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 0.02812 1 1 H 1S -0.06601 -0.04112 0.00729 0.06585 -0.06482 2 2S -0.03295 -0.06123 0.00767 0.06930 -0.84306 3 3PX 0.00047 0.00026 -0.00172 0.00010 -0.00083 4 3PY -0.00668 -0.00363 0.00002 0.00126 0.01167 5 3PZ 0.00773 0.00971 -0.00024 -0.00216 0.00326 6 2 H 1S -0.06601 -0.04112 0.05338 -0.03924 -0.06482 7 2S -0.03295 -0.06123 0.05618 -0.04129 -0.84306 8 3PX -0.00546 -0.00259 0.00034 -0.00119 0.01072 9 3PY 0.00209 0.00057 -0.00117 -0.00106 -0.00537 10 3PZ 0.00839 0.01003 -0.00191 0.00127 0.00198 11 3 H 1S -0.06601 -0.04112 -0.06067 -0.02661 -0.06482 12 2S -0.03295 -0.06123 -0.06385 -0.02800 -0.84306 13 3PX 0.00512 0.00248 0.00046 0.00125 -0.00985 14 3PY 0.00283 0.00093 0.00099 -0.00112 -0.00682 15 3PZ 0.00839 0.01003 0.00214 0.00082 0.00198 16 4 H 1S 0.10019 -0.13724 0.02991 0.27022 0.01760 17 2S 0.07595 -0.14668 0.03500 0.31618 -0.10497 18 3PX 0.00050 -0.00043 0.00542 -0.00023 0.00014 19 3PY -0.00707 0.00600 -0.00019 -0.00521 -0.00199 20 3PZ -0.00347 -0.00022 -0.00059 -0.00531 0.00446 21 5 H 1S 0.10019 -0.13724 -0.24897 -0.10920 0.01760 22 2S 0.07595 -0.14668 -0.29132 -0.12778 -0.10497 23 3PX 0.00605 -0.00496 -0.00299 -0.00463 0.00141 24 3PY 0.00430 -0.00330 -0.00498 0.00271 0.00060 25 3PZ -0.00268 -0.00087 0.00420 0.00221 0.00464 26 6 H 1S 0.10019 -0.13724 0.21906 -0.16101 0.01760 27 2S 0.07595 -0.14668 0.25632 -0.18840 -0.10497 28 3PX -0.00659 0.00538 -0.00266 0.00490 -0.00148 29 3PY 0.00340 -0.00257 0.00513 0.00227 0.00040 30 3PZ -0.00268 -0.00087 -0.00362 0.00308 0.00464 31 7 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 32 2S 0.02581 0.12067 0.00000 0.00000 0.19937 33 2PX 0.00202 0.00196 -0.07071 0.01292 -0.00083 34 2PY -0.02799 -0.02720 -0.01291 -0.07053 0.01149 35 2PZ 0.39014 0.37909 -0.00056 -0.00513 -0.16010 36 3S 0.05278 0.22895 0.00000 0.00000 1.77329 37 3PX 0.00127 0.00132 -0.02294 0.00419 -0.00155 38 3PY -0.01764 -0.01832 -0.00419 -0.02288 0.02156 39 3PZ 0.24587 0.25537 -0.00018 -0.00166 -0.30055 40 4XX -0.00144 0.00033 0.00031 -0.00556 -0.04114 41 4YY -0.00141 0.00028 -0.00053 0.00358 -0.04107 42 4ZZ 0.00289 -0.01049 0.00022 0.00198 -0.02860 43 4XY 0.00000 0.00000 -0.00748 0.00009 -0.00001 44 4XZ 0.00003 -0.00006 0.01511 -0.00282 0.00007 45 4YZ -0.00036 0.00090 0.00285 0.01590 -0.00104 46 8 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 47 2S 0.24181 -0.16417 0.00000 0.00000 0.01916 48 2PX -0.00038 -0.00121 0.36825 -0.06729 0.00061 49 2PY 0.00530 0.01681 0.06726 0.36728 -0.00845 50 2PZ -0.07388 -0.23433 0.00292 0.02670 0.11781 51 3S 0.15365 -0.13997 0.00000 0.00000 0.21156 52 3PX -0.00007 -0.00026 0.15472 -0.02827 0.00115 53 3PY 0.00091 0.00358 0.02826 0.15431 -0.01600 54 3PZ -0.01269 -0.04983 0.00123 0.01122 0.22310 55 4XX -0.00312 -0.01772 0.00070 -0.02099 -0.00123 56 4YY -0.00305 -0.01747 -0.00079 0.02015 -0.00125 57 4ZZ 0.01021 0.03138 0.00009 0.00084 -0.00567 58 4XY -0.00001 -0.00002 -0.02458 -0.00065 0.00000 59 4XZ 0.00008 0.00029 0.00411 -0.00100 -0.00003 60 4YZ -0.00110 -0.00407 0.00114 0.00754 0.00037 11 12 13 14 15 V V V V V Eigenvalues -- 0.10580 0.10580 0.18568 0.22063 0.22063 1 1 H 1S -0.04042 0.13275 0.04232 -0.05436 0.00231 2 2S -0.45786 1.50367 0.43322 -0.10321 0.00439 3 3PX -0.00788 -0.00209 0.00017 -0.00003 -0.00142 4 3PY 0.00067 -0.00418 -0.00233 -0.00034 -0.00009 5 3PZ 0.00176 -0.00577 0.00383 0.01848 -0.00078 6 2 H 1S -0.09475 -0.10138 0.04232 0.02918 0.04592 7 2S -1.07329 -1.14835 0.43321 0.05541 0.08720 8 3PX 0.00025 0.00550 -0.00182 0.00000 -0.00117 9 3PY -0.00701 0.00323 0.00061 0.00202 0.00080 10 3PZ 0.00341 0.00439 0.00405 -0.00979 -0.01557 11 3 H 1S 0.13517 -0.03137 0.04232 0.02518 -0.04823 12 2S 1.53114 -0.35532 0.43321 0.04781 -0.09158 13 3PX 0.00267 -0.00531 0.00172 -0.00037 -0.00101 14 3PY 0.00444 0.00590 0.00086 0.00191 -0.00112 15 3PZ -0.00528 0.00175 0.00405 -0.00843 0.01635 16 4 H 1S 0.00213 -0.00698 -0.04528 0.10409 -0.00442 17 2S -0.00793 0.02607 -0.31444 1.89274 -0.08033 18 3PX 0.00205 0.00064 0.00034 0.00073 0.01719 19 3PY 0.00019 -0.00010 -0.00483 0.00008 0.00122 20 3PZ 0.00105 -0.00344 0.01290 0.00017 -0.00001 21 5 H 1S -0.00711 0.00165 -0.04528 -0.04822 0.09236 22 2S 0.02655 -0.00617 -0.31442 -0.87679 1.67933 23 3PX 0.00059 0.00110 0.00331 0.00857 0.00444 24 3PY 0.00007 -0.00184 0.00124 -0.01262 -0.00663 25 3PZ -0.00349 0.00067 0.01332 -0.00103 -0.00035 26 6 H 1S 0.00498 0.00533 -0.04528 -0.05587 -0.08794 27 2S -0.01862 -0.01991 -0.31442 -1.01593 -1.59899 28 3PX 0.00095 -0.00036 -0.00344 -0.00639 0.00402 29 3PY 0.00111 -0.00164 0.00076 -0.01304 0.00832 30 3PZ 0.00253 0.00251 0.01332 -0.00099 0.00043 31 7 N 1S 0.00000 0.00000 -0.02416 0.00000 0.00000 32 2S 0.00000 0.00000 0.04944 0.00000 0.00000 33 2PX -0.38722 -0.14844 0.00172 -0.00063 -0.00562 34 2PY -0.14821 0.38618 -0.02389 0.00560 -0.00064 35 2PZ -0.00863 0.02847 0.33298 0.00041 -0.00002 36 3S 0.00000 0.00000 0.17941 0.00001 0.00000 37 3PX -0.93258 -0.35751 0.00414 -0.02183 -0.19252 38 3PY -0.35694 0.93007 -0.05740 0.19202 -0.02184 39 3PZ -0.02078 0.06857 0.80006 0.01390 -0.00057 40 4XX 0.00193 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0.00000 0.00000 0.00000 0.00000 0.00026 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16573 3 3PX 0.00421 4 3PY 0.01278 5 3PZ 0.00698 6 2 H 1S 0.50803 7 2S 0.16573 8 3PX 0.01152 9 3PY 0.00607 10 3PZ 0.00638 11 3 H 1S 0.50803 12 2S 0.16573 13 3PX 0.01037 14 3PY 0.00722 15 3PZ 0.00638 16 4 H 1S 0.52246 17 2S 0.58889 18 3PX 0.00109 19 3PY 0.00344 20 3PZ 0.00108 21 5 H 1S 0.52246 22 2S 0.58889 23 3PX 0.00282 24 3PY 0.00197 25 3PZ 0.00082 26 6 H 1S 0.52246 27 2S 0.58889 28 3PX 0.00315 29 3PY 0.00163 30 3PZ 0.00082 31 7 N 1S 1.99170 32 2S 0.78804 33 2PX 0.80878 34 2PY 0.80936 35 2PZ 0.92244 36 3S 0.84749 37 3PX 0.43257 38 3PY 0.43328 39 3PZ 0.57215 40 4XX -0.01097 41 4YY -0.01174 42 4ZZ -0.01301 43 4XY 0.00541 44 4XZ 0.00728 45 4YZ 0.00880 46 8 B 1S 1.99158 47 2S 0.51485 48 2PX 0.60232 49 2PY 0.60085 50 2PZ 0.31677 51 3S 0.33514 52 3PX 0.25532 53 3PY 0.25424 54 3PZ 0.04382 55 4XX 0.01263 56 4YY 0.01193 57 4ZZ 0.00889 58 4XY 0.01005 59 4XZ 0.00232 60 4YZ 0.00365 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418971 -0.021357 -0.021357 0.003400 -0.001439 -0.001439 2 H -0.021357 0.418970 -0.021357 -0.001439 -0.001439 0.003400 3 H -0.021357 -0.021357 0.418971 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766716 -0.020038 -0.020038 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766713 -0.020038 6 H -0.001439 0.003400 -0.001439 -0.020038 -0.020038 0.766713 7 N 0.338484 0.338484 0.338484 -0.027546 -0.027546 -0.027546 8 B -0.017535 -0.017535 -0.017535 0.417342 0.417343 0.417343 7 8 1 H 0.338484 -0.017535 2 H 0.338484 -0.017535 3 H 0.338484 -0.017535 4 H -0.027546 0.417342 5 H -0.027546 0.417343 6 H -0.027546 0.417343 7 N 6.475922 0.182848 8 B 0.182848 3.582089 Mulliken charges: 1 1 H 0.302273 2 H 0.302273 3 H 0.302273 4 H -0.116958 5 H -0.116957 6 H -0.116957 7 N -0.591585 8 B 0.035638 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315234 8 B -0.315234 APT charges: 1 1 H 0.180591 2 H 0.180592 3 H 0.180591 4 H -0.235389 5 H -0.235391 6 H -0.235383 7 N -0.363334 8 B 0.527724 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178440 8 B -0.178440 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0287 Y= 0.3982 Z= -5.5508 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5778 ZZ= -16.1055 XY= 0.0002 XZ= -0.0027 YZ= 0.0380 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1750 ZZ= -0.3527 XY= 0.0002 XZ= -0.0027 YZ= 0.0380 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4597 YYY= 0.1944 ZZZ= -18.3772 XYY= 0.2919 XXY= 2.1324 XXZ= -7.9746 XZZ= -0.0108 YZZ= 0.1497 YYZ= -8.1700 XYZ= 0.0137 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2948 YYYY= -34.8855 ZZZZ= -106.3496 XXXY= -0.0102 XXXZ= -0.0233 YYYX= 0.0526 YYYZ= 3.3357 ZZZX= -0.1869 ZZZY= 2.5923 XXYY= -11.3866 XXZZ= -23.5726 YYZZ= -23.4125 XXYZ= 0.1040 YYXZ= -0.2248 ZZXY= -0.0112 N-N= 4.043495027653D+01 E-N=-2.729564686533D+02 KE= 8.236638271288D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413431 21.956808 2 O -6.674654 10.799453 3 O -0.947388 1.854136 4 O -0.547839 1.347937 5 O -0.547839 1.347937 6 O -0.503766 1.216539 7 O -0.346818 1.213972 8 O -0.266990 0.723205 9 O -0.266990 0.723204 10 V 0.028115 1.063502 11 V 0.105803 1.056161 12 V 0.105803 1.056160 13 V 0.185676 1.078837 14 V 0.220633 0.666549 15 V 0.220633 0.666550 16 V 0.249556 1.207398 17 V 0.455002 1.389708 18 V 0.455003 1.389709 19 V 0.478553 1.641498 20 V 0.652940 1.724201 21 V 0.652940 1.724201 22 V 0.668620 2.060975 23 V 0.788714 2.228182 24 V 0.801333 2.818009 25 V 0.801333 2.818011 26 V 0.887372 2.302800 27 V 0.956545 2.076314 28 V 0.956546 2.076315 29 V 0.999417 2.325141 30 V 1.184979 2.115826 31 V 1.184980 2.115829 32 V 1.441475 2.589153 33 V 1.549008 2.505684 34 V 1.549009 2.505686 35 V 1.660681 2.851512 36 V 1.760699 2.729961 37 V 1.760701 2.729963 38 V 2.005152 2.906543 39 V 2.086577 2.772312 40 V 2.180918 3.442019 41 V 2.180919 3.442019 42 V 2.270286 3.109385 43 V 2.270286 3.109384 44 V 2.294348 3.614708 45 V 2.443094 3.301695 46 V 2.443095 3.301692 47 V 2.447986 3.174354 48 V 2.691516 3.490046 49 V 2.691517 3.490048 50 V 2.724466 3.721892 51 V 2.906416 3.974054 52 V 2.906417 3.974055 53 V 3.040189 4.391614 54 V 3.163384 5.630174 55 V 3.218764 4.592787 56 V 3.218766 4.592794 57 V 3.401668 5.212717 58 V 3.401669 5.212722 59 V 3.637071 7.738852 60 V 4.113345 9.217329 Total kinetic energy from orbitals= 8.236638271288D+01 Exact polarizability: 24.110 0.001 24.104 -0.006 0.083 22.959 Approx polarizability: 31.244 0.002 31.219 -0.025 0.350 26.368 ******************************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: Title Card Required Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56150 0.09976 2 H 1 S Ryd( 2S) 0.00110 0.55198 3 H 1 px Ryd( 2p) 0.00022 2.30082 4 H 1 py Ryd( 2p) 0.00055 2.87582 5 H 1 pz Ryd( 2p) 0.00032 2.41091 6 H 2 S Val( 1S) 0.56150 0.09976 7 H 2 S Ryd( 2S) 0.00110 0.55199 8 H 2 px Ryd( 2p) 0.00050 2.79860 9 H 2 py Ryd( 2p) 0.00029 2.43018 10 H 2 pz Ryd( 2p) 0.00030 2.35878 11 H 3 S Val( 1S) 0.56150 0.09976 12 H 3 S Ryd( 2S) 0.00110 0.55199 13 H 3 px Ryd( 2p) 0.00046 2.71941 14 H 3 py Ryd( 2p) 0.00033 2.50930 15 H 3 pz Ryd( 2p) 0.00030 2.35884 16 H 4 S Val( 1S) 1.05827 0.04387 17 H 4 S Ryd( 2S) 0.00014 0.80212 18 H 4 px Ryd( 2p) 0.00002 2.33433 19 H 4 py Ryd( 2p) 0.00027 2.87469 20 H 4 pz Ryd( 2p) 0.00010 2.36254 21 H 5 S Val( 1S) 1.05827 0.04387 22 H 5 S Ryd( 2S) 0.00014 0.80212 23 H 5 px Ryd( 2p) 0.00020 2.72307 24 H 5 py Ryd( 2p) 0.00011 2.52326 25 H 5 pz Ryd( 2p) 0.00007 2.32523 26 H 6 S Val( 1S) 1.05827 0.04387 27 H 6 S Ryd( 2S) 0.00014 0.80212 28 H 6 px Ryd( 2p) 0.00024 2.79561 29 H 6 py Ryd( 2p) 0.00007 2.45076 30 H 6 pz Ryd( 2p) 0.00007 2.32518 31 N 7 S Cor( 1S) 1.99973 -14.26088 32 N 7 S Val( 2S) 1.43848 -0.67187 33 N 7 S Ryd( 3S) 0.00104 1.39021 34 N 7 S Ryd( 4S) 0.00000 3.83675 35 N 7 px Val( 2p) 1.44430 -0.27996 36 N 7 px Ryd( 3p) 0.00046 0.76248 37 N 7 py Val( 2p) 1.44523 -0.28007 38 N 7 py Ryd( 3p) 0.00048 0.76267 39 N 7 pz Val( 2p) 1.62616 -0.30107 40 N 7 pz Ryd( 3p) 0.00335 0.79976 41 N 7 dxy Ryd( 3d) 0.00037 2.42510 42 N 7 dxz Ryd( 3d) 0.00103 2.12351 43 N 7 dyz Ryd( 3d) 0.00117 2.20550 44 N 7 dx2y2 Ryd( 3d) 0.00022 2.34736 45 N 7 dz2 Ryd( 3d) 0.00006 2.29891 46 B 8 S Cor( 1S) 1.99948 -6.58903 47 B 8 S Val( 2S) 0.85099 0.04279 48 B 8 S Ryd( 3S) 0.00019 0.80499 49 B 8 S Ryd( 4S) 0.00001 3.57321 50 B 8 px Val( 2p) 0.95391 0.11550 51 B 8 px Ryd( 3p) 0.00097 0.44952 52 B 8 py Val( 2p) 0.95111 0.11540 53 B 8 py Ryd( 3p) 0.00098 0.44970 54 B 8 pz Val( 2p) 0.40808 0.09585 55 B 8 pz Ryd( 3p) 0.00133 0.48313 56 B 8 dxy Ryd( 3d) 0.00095 2.00512 57 B 8 dxz Ryd( 3d) 0.00006 1.68193 58 B 8 dyz Ryd( 3d) 0.00013 1.73112 59 B 8 dx2y2 Ryd( 3d) 0.00090 1.96072 60 B 8 dz2 Ryd( 3d) 0.00141 1.93534 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43631 0.00000 0.56150 0.00219 0.56369 H 2 0.43631 0.00000 0.56150 0.00219 0.56369 H 3 0.43631 0.00000 0.56150 0.00219 0.56369 H 4 -0.05878 0.00000 1.05827 0.00052 1.05878 H 5 -0.05878 0.00000 1.05827 0.00052 1.05878 H 6 -0.05878 0.00000 1.05827 0.00052 1.05878 N 7 -0.96209 1.99973 5.95417 0.00819 7.96209 B 8 -0.17049 1.99948 3.16409 0.00692 5.17049 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.56) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 1.06) H 5 1S( 1.06) H 6 1S( 1.06) N 7 [core]2S( 1.44)2p( 4.52) B 8 [core]2S( 0.85)2p( 2.31) 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 17.95499 0.04501 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03580 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04501 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99648) BD ( 1) H 1 - N 7 ( 27.86%) 0.5278* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0022 -0.0307 -0.0071 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.0557 -0.0010 0.7873 0.0142 0.4011 0.0056 0.0014 0.0015 -0.0207 0.0098 -0.0005 2. (1.99648) BD ( 1) H 2 - N 7 ( 27.86%) 0.5278* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0281 0.0140 -0.0037 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7355 0.0131 -0.3806 -0.0067 0.3133 0.0040 0.0102 -0.0171 0.0088 -0.0065 0.0033 3. (1.99648) BD ( 1) H 3 - N 7 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0258 -0.0178 0.0037 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.6744 0.0121 0.4805 0.0085 -0.3134 -0.0040 0.0116 -0.0157 -0.0111 0.0034 -0.0033 4. (1.99085) BD ( 1) H 4 - B 8 ( 53.13%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0011 -0.0155 -0.0091 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.0563 0.0006 0.7958 -0.0080 0.2840 0.0149 -0.0035 -0.0005 0.0077 -0.0247 -0.0150 5. (1.99085) BD ( 1) H 5 - B 8 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0134 0.0096 -0.0074 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.6751 0.0059 -0.4720 0.0028 0.1962 0.0157 0.0237 -0.0018 -0.0011 0.0093 -0.0159 6. (1.99085) BD ( 1) H 6 - B 8 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0146 0.0076 -0.0074 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.7349 -0.0062 -0.3722 0.0019 0.1961 0.0157 -0.0201 0.0019 -0.0008 0.0156 -0.0159 7. (1.99381) BD ( 1) N 7 - B 8 ( 81.89%) 0.9049* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 0.0041 -0.0002 -0.0575 0.0031 0.8009 -0.0433 0.0000 0.0000 0.0003 0.0000 -0.0024 ( 18.11%) 0.4256* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 -0.0047 -0.0001 0.0656 0.0019 -0.9152 -0.0260 0.0000 0.0005 -0.0063 -0.0002 0.0503 8. (1.99973) CR ( 1) N 7 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. (1.99947) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00119) RY*( 1) H 1 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0044 0.0623 -0.2904 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9975 0.0706 -0.0001 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.0147 -0.2054 0.9324 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.0358 0.0029 -0.2949 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4378 0.8970 0.0620 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 -0.1196 -0.0071 0.9473 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00119) RY*( 1) H 3 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.0359 -0.0021 -0.2949 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5598 0.8263 0.0621 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 0.1196 0.0098 0.9473 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0031 0.0441 -0.1356 23. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 24. (0.00001) RY*( 3) H 4 s( 0.22%)p99.99( 99.78%) 25. (0.00001) RY*( 4) H 4 s( 1.85%)p53.03( 98.15%) 26. (0.00014) RY*( 1) H 5 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0292 -0.0093 -0.1393 27. (0.00001) RY*( 2) H 5 s( 0.10%)p99.99( 99.90%) 28. (0.00001) RY*( 3) H 5 s( 0.02%)p99.99( 99.98%) 29. (0.00001) RY*( 4) H 5 s( 1.95%)p50.34( 98.05%) 30. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0302 -0.0051 -0.1393 31. (0.00001) RY*( 2) H 6 s( 0.11%)p99.99( 99.89%) 32. (0.00001) RY*( 3) H 6 s( 0.01%)p 1.00( 99.99%) 33. (0.00001) RY*( 4) H 6 s( 1.95%)p50.34( 98.05%) 34. (0.00048) RY*( 1) N 7 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0316 -0.0002 -0.0032 0.0025 0.0439 -0.0349 -0.6117 0.0001 -0.0014 0.0189 0.0007 -0.1523 35. (0.00032) RY*( 2) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0258 0.0561 0.0001 0.0002 -0.0001 -0.0003 -0.2848 0.9552 0.0010 0.0509 -0.0084 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0001 0.0257 0.0559 0.0018 0.0040 -0.0405 -0.0043 0.9791 -0.1457 0.1213 37. (0.00003) RY*( 4) N 7 s( 38.63%)p 1.59( 61.31%)d 0.00( 0.06%) 38. (0.00000) RY*( 5) N 7 s( 99.67%)p 0.00( 0.33%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 1.00( 0.01%)d99.99( 99.98%) 43. (0.00000) RY*(10) N 7 s( 1.85%)p 0.32( 0.59%)d52.77( 97.56%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0035 -0.0001 -0.0047 0.1413 -0.2340 0.0003 -0.0275 0.0021 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0032 0.0133 0.9590 0.0010 0.0688 0.0249 0.0020 -0.2501 0.1064 -0.0307 46. (0.00067) RY*( 3) B 8 s( 1.84%)p50.81( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0567 0.1224 0.0002 -0.0050 -0.0034 0.0691 0.0469 -0.9635 -0.0001 0.0019 -0.0266 -0.0009 0.2132 47. (0.00002) RY*( 4) B 8 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 48. (0.00000) RY*( 5) B 8 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 2.27%)d43.11( 97.73%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 5.36%)d17.64( 94.64%) 51. (0.00000) RY*( 8) B 8 s( 0.01%)p 1.00( 6.42%)d14.58( 93.57%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.23%)d80.61( 98.77%) 53. (0.00000) RY*(10) B 8 s( 0.74%)p 6.91( 5.09%)d99.99( 94.18%) 54. (0.00812) BD*( 1) H 1 - N 7 ( 72.14%) 0.8494* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0022 -0.0307 -0.0071 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.0557 -0.0010 0.7873 0.0142 0.4011 0.0056 0.0014 0.0015 -0.0207 0.0098 -0.0005 55. (0.00812) BD*( 1) H 2 - N 7 ( 72.14%) 0.8494* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0281 0.0140 -0.0037 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7355 0.0131 -0.3806 -0.0067 0.3133 0.0040 0.0102 -0.0171 0.0088 -0.0065 0.0033 56. (0.00812) BD*( 1) H 3 - N 7 ( 72.14%) 0.8494* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0258 -0.0178 0.0037 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.6744 0.0121 0.4805 0.0085 -0.3134 -0.0040 0.0116 -0.0157 -0.0111 0.0034 -0.0033 57. (0.00206) BD*( 1) H 4 - B 8 ( 46.87%) 0.6846* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0011 0.0155 0.0091 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.0563 -0.0006 -0.7958 0.0080 -0.2840 -0.0149 0.0035 0.0005 -0.0077 0.0247 0.0150 58. (0.00206) BD*( 1) H 5 - B 8 ( 46.87%) 0.6846* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0134 -0.0096 0.0074 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.6751 -0.0059 0.4720 -0.0028 -0.1962 -0.0157 -0.0237 0.0018 0.0011 -0.0093 0.0159 59. (0.00206) BD*( 1) H 6 - B 8 ( 46.87%) 0.6846* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0146 -0.0076 0.0074 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.7349 0.0062 0.3722 -0.0019 -0.1961 -0.0157 0.0201 -0.0019 0.0008 -0.0156 0.0159 60. (0.00526) BD*( 1) N 7 - B 8 ( 18.11%) 0.4256* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 -0.0041 0.0002 0.0575 -0.0031 -0.8009 0.0433 0.0000 0.0000 -0.0003 0.0000 0.0024 ( 81.89%) -0.9049* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 0.0047 0.0001 -0.0656 -0.0019 0.9152 0.0260 0.0000 -0.0005 0.0063 0.0002 -0.0503 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) H 1 - N 7 64.9 94.0 -- -- -- 116.8 274.0 1.7 2. BD ( 1) H 2 - N 7 71.1 332.8 -- -- -- 110.6 152.6 1.7 3. BD ( 1) H 3 - N 7 71.1 215.3 -- -- -- 110.6 35.5 1.7 4. BD ( 1) H 4 - B 8 108.7 274.0 -- -- -- 69.3 94.0 2.0 5. BD ( 1) H 5 - B 8 102.5 34.9 -- -- -- 75.5 215.0 2.0 6. BD ( 1) H 6 - B 8 102.5 153.2 -- -- -- 75.5 333.1 2.0 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) H 1 - N 7 / 45. RY*( 2) B 8 0.52 1.22 0.023 1. BD ( 1) H 1 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 2. BD ( 1) H 2 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 3. BD ( 1) H 3 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 4. BD ( 1) H 4 - B 8 / 54. BD*( 1) H 1 - N 7 2.15 0.76 0.036 4. BD ( 1) H 4 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 8 / 56. BD*( 1) H 3 - N 7 2.15 0.76 0.036 5. BD ( 1) H 5 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 8 / 55. BD*( 1) H 2 - N 7 2.15 0.76 0.036 6. BD ( 1) H 6 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 7. BD ( 1) N 7 - B 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 54. BD*( 1) H 1 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 55. BD*( 1) H 2 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 56. BD*( 1) H 3 - N 7 1.47 1.02 0.035 8. CR ( 1) N 7 / 46. RY*( 3) B 8 0.92 14.87 0.104 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 0.51 14.53 0.077 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 1.02 6.86 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 7 1.99648 -0.67477 60(g),45(v) 2. BD ( 1) H 2 - N 7 1.99648 -0.67477 60(g) 3. BD ( 1) H 3 - N 7 1.99648 -0.67477 60(g) 4. BD ( 1) H 4 - B 8 1.99085 -0.33981 54(v),60(g) 5. BD ( 1) H 5 - B 8 1.99085 -0.33981 56(v),60(g) 6. BD ( 1) H 6 - B 8 1.99085 -0.33981 55(v),60(g) 7. BD ( 1) N 7 - B 8 1.99381 -0.59796 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) N 7 1.99973 -14.26075 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58909 60(g) 10. RY*( 1) H 1 0.00119 0.71999 11. RY*( 2) H 1 0.00022 2.29792 12. RY*( 3) H 1 0.00021 2.15137 13. RY*( 4) H 1 0.00001 2.96011 14. RY*( 1) H 2 0.00119 0.72001 15. RY*( 2) H 2 0.00022 2.29792 16. RY*( 3) H 2 0.00021 2.15136 17. RY*( 4) H 2 0.00001 2.96011 18. RY*( 1) H 3 0.00119 0.72000 19. RY*( 2) H 3 0.00022 2.29792 20. RY*( 3) H 3 0.00021 2.15136 21. RY*( 4) H 3 0.00001 2.96011 22. RY*( 1) H 4 0.00014 0.83238 23. RY*( 2) H 4 0.00001 2.33434 24. RY*( 3) H 4 0.00001 2.87780 25. RY*( 4) H 4 0.00001 2.32696 26. RY*( 1) H 5 0.00014 0.83238 27. RY*( 2) H 5 0.00001 2.72472 28. RY*( 3) H 5 0.00001 2.52336 29. RY*( 4) H 5 0.00001 2.29102 30. RY*( 1) H 6 0.00014 0.83238 31. RY*( 2) H 6 0.00001 2.79742 32. RY*( 3) H 6 0.00001 2.45070 33. RY*( 4) H 6 0.00001 2.29097 34. RY*( 1) N 7 0.00048 1.25772 35. RY*( 2) N 7 0.00032 2.28891 36. RY*( 3) N 7 0.00032 2.28892 37. RY*( 4) N 7 0.00003 0.95480 38. RY*( 5) N 7 0.00000 3.82317 39. RY*( 6) N 7 0.00000 2.25281 40. RY*( 7) N 7 0.00000 0.76438 41. RY*( 8) N 7 0.00000 0.76572 42. RY*( 9) N 7 0.00000 2.25187 43. RY*( 10) N 7 0.00000 2.29866 44. RY*( 1) B 8 0.00100 0.54822 45. RY*( 2) B 8 0.00100 0.54822 46. RY*( 3) B 8 0.00067 0.60728 47. RY*( 4) B 8 0.00002 0.82440 48. RY*( 5) B 8 0.00000 3.51456 49. RY*( 6) B 8 0.00000 1.96524 50. RY*( 7) B 8 0.00000 1.61707 51. RY*( 8) B 8 0.00000 1.65870 52. RY*( 9) B 8 0.00000 1.92734 53. RY*( 10) B 8 0.00000 1.83301 54. BD*( 1) H 1 - N 7 0.00812 0.41800 55. BD*( 1) H 2 - N 7 0.00812 0.41800 56. BD*( 1) H 3 - N 7 0.00812 0.41800 57. BD*( 1) H 4 - B 8 0.00206 0.48687 58. BD*( 1) H 5 - B 8 0.00206 0.48687 59. BD*( 1) H 6 - B 8 0.00206 0.48687 60. BD*( 1) N 7 - B 8 0.00526 0.26753 ------------------------------- Total Lewis 17.95499 ( 99.7499%) Valence non-Lewis 0.03580 ( 0.1989%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- 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 --- -0.0012 -0.0011 0.0012 17.2187 17.5832 37.4538 Low frequencies --- 265.9240 632.2055 639.3593 Diagonal vibrational polarizability: 2.5467791 2.5593960 5.0130111 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 -- 265.9240 632.2055 639.3593 Red. masses -- 1.0078 5.0011 1.0452 Frc consts -- 0.0420 1.1777 0.2517 IR Inten -- 0.0000 14.0330 3.5489 Atom AN X Y Z X Y Z X Y Z 1 1 0.45 0.03 0.00 0.00 -0.03 0.36 -0.21 0.05 -0.17 2 1 -0.20 -0.40 -0.03 0.00 -0.02 0.36 -0.17 -0.01 0.57 3 1 -0.25 0.37 0.03 0.00 -0.02 0.36 -0.19 0.09 -0.40 4 1 0.36 0.03 0.00 0.00 -0.01 -0.29 -0.15 0.03 -0.13 5 1 -0.20 0.30 0.02 0.03 0.04 -0.29 -0.13 0.07 -0.31 6 1 -0.16 -0.33 -0.02 -0.03 0.03 -0.29 -0.11 -0.02 0.45 7 7 0.00 0.00 0.00 0.00 -0.03 0.36 0.05 -0.01 0.00 8 5 0.00 0.00 0.00 0.00 0.03 -0.48 0.03 -0.01 0.00 4 5 6 A A A Frequencies -- 639.4045 1069.3536 1069.3728 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2518 0.8991 0.8991 IR Inten -- 3.5481 40.5052 40.5101 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.21 0.55 -0.13 0.00 -0.06 0.01 0.10 -0.44 2 1 -0.06 -0.19 -0.15 -0.08 -0.05 0.41 0.03 0.11 0.18 3 1 -0.03 -0.16 -0.44 -0.09 0.06 -0.35 -0.02 0.09 0.28 4 1 -0.03 -0.14 0.43 0.17 0.00 0.08 -0.02 -0.08 0.62 5 1 -0.01 -0.11 -0.34 0.09 -0.10 0.49 0.05 -0.10 -0.39 6 1 -0.04 -0.14 -0.11 0.06 0.08 -0.58 -0.06 -0.13 -0.25 7 7 0.01 0.05 0.00 0.11 -0.01 0.00 -0.01 -0.10 -0.01 8 5 0.01 0.03 0.00 -0.13 0.01 0.00 0.01 0.13 0.01 7 8 9 A A A Frequencies -- 1196.4884 1203.7798 1203.7950 Red. masses -- 1.1452 1.0609 1.0609 Frc consts -- 0.9659 0.9058 0.9058 IR Inten -- 109.0522 3.4979 3.4976 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 -0.02 0.00 -0.01 0.01 0.00 -0.02 2 1 0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 0.01 3 1 0.00 0.00 -0.02 0.00 0.00 0.02 0.01 -0.01 0.00 4 1 0.02 -0.21 0.53 0.72 0.00 0.09 -0.23 -0.16 0.26 5 1 0.15 0.06 0.55 -0.02 -0.18 -0.29 -0.43 0.60 -0.01 6 1 -0.15 0.04 0.55 0.17 0.53 0.22 0.31 0.42 -0.18 7 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 8 5 0.00 0.01 -0.11 -0.07 -0.03 0.00 0.03 -0.07 -0.01 10 11 12 A A A Frequencies -- 1329.3482 1676.2300 1676.2452 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2277 1.7474 1.7474 IR Inten -- 113.5304 27.5517 27.5527 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.25 0.52 0.29 -0.14 0.25 0.69 0.11 -0.10 2 1 -0.19 0.05 0.54 0.34 0.66 0.01 -0.09 0.14 0.29 3 1 0.18 0.08 0.54 -0.36 0.33 -0.20 0.25 -0.53 -0.21 4 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 5 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 0.01 6 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 7 7 0.00 0.01 -0.11 -0.02 -0.06 0.00 -0.06 0.02 0.00 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 13 14 15 A A A Frequencies -- 2470.3617 2530.2893 2530.3088 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2158 4.2159 IR Inten -- 67.2140 231.3333 231.3289 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 4 1 -0.04 0.54 0.19 -0.06 0.73 0.26 0.00 -0.21 -0.07 5 1 -0.46 -0.32 0.13 0.47 0.32 -0.13 0.45 0.32 -0.13 6 1 0.50 -0.25 0.13 -0.18 0.08 -0.05 0.68 -0.35 0.18 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 -0.04 -0.02 -0.10 -0.01 -0.10 0.02 0.00 16 17 18 A A A Frequencies -- 3462.6438 3579.5836 3579.6035 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2550 8.2447 8.2448 IR Inten -- 2.5090 27.9235 27.9233 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.53 0.22 -0.04 0.31 0.14 -0.04 0.67 0.31 2 1 0.49 -0.25 0.16 0.39 -0.21 0.15 -0.57 0.28 -0.21 3 1 -0.45 -0.32 0.16 0.63 0.45 -0.25 0.06 0.03 -0.02 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 7 0.00 0.00 -0.04 -0.07 -0.04 0.00 0.04 -0.07 -0.01 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56485 103.13248 103.13250 X 0.00516 0.00000 0.99999 Y -0.07155 0.99744 0.00037 Z 0.99742 0.07155 -0.00515 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46845 17.49925 17.49925 Zero-point vibrational energy 183951.5 (Joules/Mol) 43.96547 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.60 909.60 919.89 919.96 1538.56 (Kelvin) 1538.59 1721.48 1731.97 1731.99 1912.63 2411.72 2411.74 3554.30 3640.52 3640.55 4981.97 5150.22 5150.24 Zero-point correction= 0.070063 (Hartree/Particle) Thermal correction to Energy= 0.073904 Thermal correction to Enthalpy= 0.074848 Thermal correction to Gibbs Free Energy= 0.046567 Sum of electronic and zero-point Energies= -83.154626 Sum of electronic and thermal Energies= -83.150785 Sum of electronic and thermal Enthalpies= -83.149841 Sum of electronic and thermal Free Energies= -83.178122 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.006 59.523 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.598 6.045 3.094 Vibration 1 0.672 1.736 1.623 Q Log10(Q) Ln(Q) Total Bot 0.380928D-21 -21.419157 -49.319432 Total V=0 0.642275D+11 10.807721 24.885698 Vib (Bot) 0.967611D-32 -32.014299 -73.715648 Vib (Bot) 1 0.728256D+00 -0.137716 -0.317103 Vib (V=0) 0.163147D+01 0.212579 0.489481 Vib (V=0) 1 0.138338D+01 0.140941 0.324528 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578627D+04 3.762399 8.663244 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000051523 -0.000098293 -0.000000104 2 1 0.000051748 0.000049837 0.000085504 3 1 0.000051971 0.000049489 -0.000085609 4 1 -0.000039571 0.000116075 0.000000015 5 1 -0.000040279 -0.000057548 0.000100005 6 1 -0.000039843 -0.000058000 -0.000099710 7 7 -0.000055508 -0.000001067 0.000000206 8 5 0.000019961 -0.000000493 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116075 RMS 0.000059727 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 --- 0.00270 0.01760 0.01760 0.04247 0.05835 Eigenvalues --- 0.05835 0.08908 0.08908 0.12357 0.14023 Eigenvalues --- 0.14024 0.19805 0.30422 0.50806 0.50807 Eigenvalues --- 0.61173 0.94707 0.94708 Angle between quadratic step and forces= 45.28 degrees. Linear search not attempted -- first point. TrRot= -0.000007 -0.000001 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07266 0.00005 0.00000 0.00058 0.00058 -2.07208 Y1 1.79667 -0.00010 0.00000 -0.00015 -0.00016 1.79651 Z1 -0.00233 0.00000 0.00000 -0.00002 -0.00002 -0.00235 X2 -2.07264 0.00005 0.00000 0.00057 0.00056 -2.07207 Y2 -0.90036 0.00005 0.00000 0.00007 0.00007 -0.90029 Z2 -1.55480 0.00009 0.00000 0.00014 0.00014 -1.55466 X3 -2.07264 0.00005 0.00000 0.00057 0.00056 -2.07208 Y3 -0.89632 0.00005 0.00000 0.00009 0.00009 -0.89623 Z3 1.55713 -0.00009 0.00000 -0.00013 -0.00013 1.55700 X4 2.34656 -0.00004 0.00000 -0.00050 -0.00050 2.34605 Y4 -2.21284 0.00012 0.00000 0.00051 0.00051 -2.21234 Z4 0.00289 0.00000 0.00000 -0.00001 -0.00001 0.00288 X5 2.34657 -0.00004 0.00000 -0.00052 -0.00053 2.34604 Y5 1.10392 -0.00006 0.00000 -0.00024 -0.00024 1.10368 Z5 -1.91782 0.00010 0.00000 0.00044 0.00044 -1.91738 X6 2.34657 -0.00004 0.00000 -0.00051 -0.00052 2.34605 Y6 1.10892 -0.00006 0.00000 -0.00027 -0.00027 1.10865 Z6 1.91493 -0.00010 0.00000 -0.00043 -0.00043 1.91450 X7 -1.38189 -0.00006 0.00000 0.00028 0.00027 -1.38163 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 1.77030 0.00002 0.00000 -0.00041 -0.00042 1.76988 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000578 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.741160D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-015|Freq|RB3LYP|6-31G(d,p)|B1H6N1|JC611 6|21-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectiv ity integral=grid=ultrafine||Title Card Required||0,1|H,-1.096802,0.95 0757,-0.001234|H,-1.096793,-0.47645,-0.822764|H,-1.096795,-0.474312,0. 823998|H,1.241745,-1.170986,0.001527|H,1.241752,0.584169,-1.014865|H,1 .241753,0.586813,1.013338|N,-0.731267,0.000001,0.|B,0.936801,0.000001, 0.||Version=EM64W-G09RevD.01|State=1-A|HF=-83.2246889|RMSD=9.821e-009| RMSF=5.973e-005|ZeroPoint=0.0700634|Thermal=0.0739037|Dipole=-2.189488 4,0.0000003,0.0000003|DipoleDeriv=0.1660487,0.0605648,-0.0000758,0.037 2382,0.171913,0.0000414,-0.0000482,0.0000423,0.2038125,0.1660505,-0.03 03495,-0.0524097,-0.0186605,0.1958005,-0.0138331,-0.0322255,-0.0138329 ,0.1799236,0.1660472,-0.0302118,0.0524886,-0.0185788,0.1958729,0.01379 21,0.0322759,0.0137918,0.1798521,-0.1964563,-0.013857,0.0000197,0.0880 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AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 14:08:09 2019.