Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6472. 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 03-May-2018 ****************************************** %chk=H:\Inorganic Com Lab (Yr2)\Wiki page (part 1)\AL_NH3BH3_Freq.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # freq rb3lyp/6-31g(d,p) scrf=check geom=connectivity pop=full -------------------------------------------------------------- 1/10=4,30=1,38=1,40=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=1,70=2,71=2,74=-5,116=1,140=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=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Ammonia-Borane Freq ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.24176 1.17083 0.01871 H 1.24175 -0.60162 1.00462 H 1.24175 -0.56922 -1.02332 H -1.09679 -0.95064 -0.01519 H -1.0968 0.46216 0.83087 H -1.0968 0.48847 -0.81568 B 0.9368 0. 0. N -0.73127 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 1.241757 1.170834 0.018707 2 1 0 1.241748 -0.601620 1.004619 3 1 0 1.241750 -0.569218 -1.023324 4 1 0 -1.096789 -0.950642 -0.015192 5 1 0 -1.096802 0.462161 0.830870 6 1 0 -1.096800 0.488472 -0.815680 7 5 0 0.936799 0.000001 0.000000 8 7 0 -0.731265 0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028205 0.000000 3 H 2.028204 2.028202 0.000000 4 H 3.157627 2.574992 2.574991 0.000000 5 H 2.575012 2.575002 3.157626 1.646764 0.000000 6 H 2.575008 3.157625 2.575003 1.646764 1.646760 7 B 1.210041 1.210042 1.210040 2.244868 2.244876 8 N 2.294344 2.294338 2.294339 1.018607 1.018604 6 7 8 6 H 0.000000 7 B 2.244875 0.000000 8 N 1.018604 1.668064 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 -0.065435 1.116175 1.289586 2 1 0 -0.976438 -0.694406 1.215530 3 1 0 1.048378 -0.577266 1.216885 4 1 0 0.052977 -0.902566 -1.135546 5 1 0 -0.851367 0.472393 -1.076537 6 1 0 0.792644 0.567506 -1.075436 7 5 0 0.001637 -0.039101 0.935981 8 7 0 -0.001278 0.030524 -0.730627 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4685726 17.4992995 17.4992903 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 40.4349796186 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=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) = -83.2246880967 A.U. after 11 cycles NFock= 11 Conv=0.64D-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= 1.38D+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 1.09D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.05D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 2.86D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.23D-06. 3 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.84D-13 9.53D-08. InvSVY: IOpt=1 It= 1 EMax= 4.00D-15 Solved reduced A of dimension 123 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 0.95654 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 2.27028 2.27028 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90641 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 0.00004 -0.00063 0.00783 -0.00144 0.02013 2 2S 0.00008 0.00507 0.00792 -0.00138 0.01929 3 3PX 0.00000 0.00002 0.00008 0.00090 0.00009 4 3PY -0.00001 -0.00029 -0.00130 0.00008 -0.00041 5 3PZ 0.00002 -0.00011 -0.00089 0.00004 -0.00061 6 2 H 1S 0.00004 -0.00063 0.00783 -0.01672 -0.01132 7 2S 0.00008 0.00507 0.00792 -0.01602 -0.01084 8 3PX 0.00001 0.00025 0.00112 -0.00003 -0.00062 9 3PY 0.00001 0.00017 0.00077 -0.00065 0.00048 10 3PZ 0.00002 -0.00009 -0.00080 0.00047 0.00035 11 3 H 1S 0.00004 -0.00063 0.00783 0.01816 -0.00882 12 2S 0.00008 0.00507 0.00792 0.01740 -0.00845 13 3PX -0.00001 -0.00026 -0.00120 -0.00018 0.00054 14 3PY 0.00001 0.00014 0.00064 0.00056 0.00063 15 3PZ 0.00002 -0.00009 -0.00080 -0.00051 0.00029 16 4 H 1S 0.00022 0.00012 0.13830 0.01955 -0.27333 17 2S -0.00040 0.00134 0.01201 0.01103 -0.15419 18 3PX 0.00000 -0.00001 -0.00106 0.01208 0.00139 19 3PY -0.00008 0.00012 0.01819 0.00135 -0.00898 20 3PZ -0.00003 0.00023 0.00605 0.00050 -0.00691 21 5 H 1S 0.00022 0.00012 0.13830 -0.24649 0.11973 22 2S -0.00040 0.00134 0.01201 -0.13905 0.06754 23 3PX -0.00007 0.00012 0.01650 -0.00514 0.00857 24 3PY 0.00004 -0.00007 -0.00850 0.00877 0.00782 25 3PZ -0.00003 0.00022 0.00490 -0.00551 0.00317 26 6 H 1S 0.00022 0.00012 0.13830 0.22693 0.15360 27 2S -0.00040 0.00134 0.01201 0.12802 0.08665 28 3PX 0.00007 -0.00011 -0.01542 -0.00272 -0.00991 29 3PY 0.00004 -0.00008 -0.01035 -0.01017 0.00539 30 3PZ -0.00003 0.00022 0.00488 0.00500 0.00391 31 7 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 32 2S -0.00017 0.05630 0.03784 0.00000 0.00000 33 2PX 0.00000 0.00000 -0.00007 0.04741 0.00065 34 2PY 0.00001 0.00006 0.00173 -0.00064 0.04737 35 2PZ -0.00021 -0.00146 -0.04148 -0.00011 0.00198 36 3S -0.00073 -0.02600 -0.01980 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00002 -0.00181 -0.00002 38 3PY -0.00001 -0.00006 -0.00039 0.00003 -0.00181 39 3PZ 0.00024 0.00134 0.00933 0.00000 -0.00007 40 4XX 0.00000 -0.00921 -0.00343 0.00012 -0.00077 41 4YY 0.00000 -0.00921 -0.00340 -0.00015 0.00130 42 4ZZ 0.00046 -0.00924 0.01341 0.00003 -0.00053 43 4XY 0.00000 0.00000 0.00000 -0.00059 -0.00018 44 4XZ 0.00000 0.00000 0.00003 -0.00733 -0.00011 45 4YZ -0.00002 0.00000 -0.00081 0.00009 -0.00724 46 8 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 47 2S 0.03475 0.00002 0.42801 0.00000 0.00000 48 2PX 0.00000 0.00000 -0.00011 0.49478 0.00675 49 2PY 0.00004 0.00001 0.00267 -0.00671 0.49435 50 2PZ -0.00085 -0.00036 -0.06389 -0.00114 0.02063 51 3S 0.00450 0.00152 0.43480 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00004 0.25308 0.00345 53 3PY -0.00001 -0.00007 0.00087 -0.00343 0.25286 54 3PZ 0.00033 0.00170 -0.02084 -0.00059 0.01055 55 4XX -0.00828 -0.00020 -0.00880 -0.00237 0.01221 56 4YY -0.00828 -0.00020 -0.00879 0.00229 -0.01078 57 4ZZ -0.00847 -0.00058 -0.00782 0.00008 -0.00143 58 4XY 0.00000 0.00000 0.00000 0.01490 0.00264 59 4XZ 0.00000 0.00000 0.00000 -0.01884 -0.00018 60 4YZ 0.00001 0.00002 -0.00005 0.00035 -0.01998 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 0.10019 -0.13724 -0.14119 0.23233 0.01760 2 2S 0.07595 -0.14668 -0.16521 0.27185 -0.10497 3 3PX 0.00042 -0.00035 -0.00479 -0.00254 0.00010 4 3PY -0.00717 0.00600 0.00252 -0.00475 -0.00185 5 3PZ -0.00326 -0.00040 0.00269 -0.00443 0.00452 6 2 H 1S 0.10019 -0.13724 0.27180 0.00611 0.01760 7 2S 0.07595 -0.14668 0.31802 0.00715 -0.10498 8 3PX 0.00611 -0.00500 0.00472 -0.00287 0.00140 9 3PY 0.00414 -0.00326 0.00317 0.00460 0.00072 10 3PZ -0.00279 -0.00078 -0.00483 0.00009 0.00463 11 3 H 1S 0.10019 -0.13724 -0.13060 -0.23844 0.01760 12 2S 0.07595 -0.14668 -0.15282 -0.27900 -0.10496 13 3PX -0.00654 0.00535 0.00026 0.00555 -0.00148 14 3PY 0.00341 -0.00266 -0.00555 -0.00005 0.00056 15 3PZ -0.00280 -0.00077 0.00215 0.00433 0.00463 16 4 H 1S -0.06602 -0.04112 -0.03441 0.05661 -0.06482 17 2S -0.03296 -0.06123 -0.03621 0.05958 -0.84306 18 3PX 0.00037 0.00019 0.00150 0.00083 -0.00068 19 3PY -0.00645 -0.00334 -0.00053 0.00107 0.01177 20 3PZ 0.00793 0.00982 0.00115 -0.00189 0.00291 21 5 H 1S -0.06601 -0.04112 -0.03183 -0.05810 -0.06482 22 2S -0.03295 -0.06123 -0.03349 -0.06115 -0.84307 23 3PX -0.00546 -0.00261 0.00021 -0.00123 0.01064 24 3PY 0.00241 0.00090 0.00154 -0.00039 -0.00544 25 3PZ 0.00831 0.01000 0.00115 0.00197 0.00217 26 6 H 1S -0.06601 -0.04112 0.06623 0.00149 -0.06482 27 2S -0.03295 -0.06123 0.06970 0.00157 -0.84306 28 3PX 0.00513 0.00247 -0.00094 0.00092 -0.00994 29 3PY 0.00302 0.00120 -0.00048 -0.00145 -0.00663 30 3PZ 0.00832 0.01000 -0.00228 -0.00011 0.00216 31 7 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 32 2S 0.24181 -0.16417 0.00000 0.00000 0.01916 33 2PX -0.00013 -0.00041 -0.30815 -0.21256 0.00021 34 2PY 0.00309 0.00981 -0.21240 0.30787 -0.00493 35 2PZ -0.07401 -0.23473 -0.00834 0.01324 0.11801 36 3S 0.15365 -0.13998 0.00000 0.00000 0.21156 37 3PX -0.00002 -0.00009 -0.12947 -0.08930 0.00038 38 3PY 0.00053 0.00208 -0.08924 0.12934 -0.00934 39 3PZ -0.01270 -0.04992 -0.00350 0.00556 0.22349 40 4XX -0.00312 -0.01772 0.00875 -0.01909 -0.00123 41 4YY -0.00310 -0.01763 -0.00850 0.01869 -0.00124 42 4ZZ 0.01026 0.03155 -0.00025 0.00040 -0.00568 43 4XY 0.00000 0.00000 0.02221 0.01026 0.00000 44 4XZ 0.00003 0.00010 -0.00400 -0.00292 -0.00001 45 4YZ -0.00064 -0.00238 -0.00384 0.00579 0.00021 46 8 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 47 2S 0.02581 0.12067 0.00000 0.00000 0.19937 48 2PX 0.00068 0.00066 0.05917 0.04082 -0.00028 49 2PY -0.01631 -0.01586 0.04078 -0.05911 0.00670 50 2PZ 0.39081 0.37973 0.00160 -0.00254 -0.16038 51 3S 0.05278 0.22895 0.00000 0.00000 1.77329 52 3PX 0.00043 0.00045 0.01920 0.01324 -0.00053 53 3PY -0.01028 -0.01068 0.01324 -0.01918 0.01258 54 3PZ 0.24630 0.25581 0.00052 -0.00083 -0.30107 55 4XX -0.00143 0.00034 0.00227 -0.00506 -0.04114 56 4YY -0.00143 0.00032 -0.00166 0.00408 -0.04112 57 4ZZ 0.00291 -0.01052 -0.00062 0.00098 -0.02855 58 4XY 0.00000 0.00000 0.00634 0.00307 0.00000 59 4XZ 0.00001 -0.00002 -0.01281 -0.00888 0.00003 60 4YZ -0.00021 0.00052 -0.00910 0.01325 -0.00061 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 0.00617 0.00389 -0.04528 -0.04828 0.09232 2 2S -0.02307 -0.01453 -0.31445 -0.87792 1.67869 3 3PX -0.00116 0.00181 0.00025 0.01526 0.00798 4 3PY 0.00016 0.00025 -0.00445 0.00087 0.00049 5 3PZ 0.00304 0.00192 0.01304 -0.00007 0.00016 6 2 H 1S 0.00028 -0.00729 -0.04528 0.10410 -0.00435 7 2S -0.00104 0.02723 -0.31451 1.89278 -0.07913 8 3PX -0.00119 0.00029 0.00329 0.00036 0.00946 9 3PY 0.00178 0.00045 0.00159 -0.00063 -0.01439 10 3PZ 0.00021 -0.00356 0.01329 0.00014 -0.00062 11 3 H 1S -0.00645 0.00340 -0.04528 -0.05582 -0.08797 12 2S 0.02410 -0.01270 -0.31440 -1.01488 -1.59972 13 3PX 0.00012 0.00103 -0.00347 0.00652 -0.00418 14 3PY 0.00119 0.00154 0.00120 0.01301 -0.00823 15 3PZ -0.00312 0.00173 0.01328 0.00044 -0.00048 16 4 H 1S -0.11741 -0.07396 0.04232 0.02521 -0.04821 17 2S -1.32994 -0.83779 0.43320 0.04789 -0.09154 18 3PX 0.00413 -0.00703 0.00013 -0.00125 -0.00068 19 3PY 0.00396 0.00193 -0.00221 -0.00017 0.00015 20 3PZ 0.00500 0.00314 0.00390 -0.00858 0.01640 21 5 H 1S 0.12276 -0.06470 0.04232 0.02915 0.04594 22 2S 1.39052 -0.73288 0.43321 0.05534 0.08723 23 3PX -0.00538 -0.00131 -0.00183 -0.00103 -0.00043 24 3PY -0.00135 -0.00753 0.00075 -0.00042 0.00171 25 3PZ -0.00511 0.00236 0.00403 -0.00992 -0.01554 26 6 H 1S -0.00535 0.13866 0.04232 -0.05436 0.00227 27 2S -0.06057 1.57066 0.43323 -0.10321 0.00432 28 3PX 0.00433 0.00403 0.00172 -0.00083 -0.00075 29 3PY -0.00692 0.00251 0.00096 -0.00126 0.00124 30 3PZ -0.00008 -0.00562 0.00403 0.01843 -0.00072 31 7 B 1S 0.00000 0.00000 0.03311 0.00000 -0.00001 32 2S 0.00000 0.00000 -0.02364 -0.00001 0.00000 33 2PX 0.01885 -0.02641 0.00062 0.25979 0.15560 34 2PY -0.02638 -0.01884 -0.01506 0.15547 -0.25957 35 2PZ -0.00114 -0.00074 0.36063 0.00606 -0.01111 36 3S 0.00001 0.00001 -0.16971 0.00001 0.00011 37 3PX -0.08160 0.11433 0.00231 1.62440 0.97284 38 3PY 0.11423 0.08155 -0.05690 0.97213 -1.62291 39 3PZ 0.00491 0.00319 1.36159 0.03781 -0.06949 40 4XX 0.00372 0.00180 -0.01402 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0.00000 0.00000 0.00016 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00021 46 8 N 1S 0.00000 -0.00014 0.00000 0.00000 0.00000 47 2S -0.00015 0.00359 0.00000 0.00000 0.00002 48 2PX 0.00000 0.00000 0.00001 0.00060 0.00000 49 2PY 0.00000 0.00003 0.00000 0.00000 0.00060 50 2PZ -0.00050 0.00739 0.00000 0.00000 0.00005 51 3S -0.00169 0.00844 0.00000 0.00000 0.00002 52 3PX 0.00000 0.00000 0.00001 0.00077 0.00000 53 3PY 0.00000 0.00003 0.00000 0.00000 0.00076 54 3PZ -0.00332 0.00909 0.00000 0.00000 0.00003 55 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 -0.00003 0.00000 0.00000 0.00000 57 4ZZ 0.00003 -0.00031 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00001 -0.00008 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 46 47 48 49 50 46 8 N 1S 2.05991 47 2S -0.02647 0.39926 48 2PX 0.00000 0.00000 0.50005 49 2PY 0.00000 0.00000 0.00000 0.50023 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60289 51 3S -0.03326 0.33385 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13194 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20247 55 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 56 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 57 4ZZ -0.00064 -0.00615 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.48856 52 3PX 0.00000 0.12921 53 3PY 0.00000 0.00000 0.12943 54 3PZ 0.00000 0.00000 0.00000 0.25330 55 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 56 4YY -0.00518 0.00000 0.00000 0.00000 -0.00001 57 4ZZ -0.00763 0.00000 0.00000 0.00000 0.00007 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00058 57 4ZZ 0.00010 0.00051 58 4XY 0.00000 0.00000 0.00056 59 4XZ 0.00000 0.00000 0.00000 0.00120 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00132 Gross orbital populations: 1 1 1 H 1S 0.52246 2 2S 0.58889 3 3PX 0.00108 4 3PY 0.00352 5 3PZ 0.00100 6 2 H 1S 0.52246 7 2S 0.58889 8 3PX 0.00286 9 3PY 0.00190 10 3PZ 0.00085 11 3 H 1S 0.52246 12 2S 0.58889 13 3PX 0.00312 14 3PY 0.00163 15 3PZ 0.00085 16 4 H 1S 0.50803 17 2S 0.16573 18 3PX 0.00419 19 3PY 0.01298 20 3PZ 0.00680 21 5 H 1S 0.50803 22 2S 0.16573 23 3PX 0.01142 24 3PY 0.00609 25 3PZ 0.00646 26 6 H 1S 0.50803 27 2S 0.16572 28 3PX 0.01049 29 3PY 0.00702 30 3PZ 0.00646 31 7 B 1S 1.99158 32 2S 0.51485 33 2PX 0.60232 34 2PY 0.60182 35 2PZ 0.31580 36 3S 0.33514 37 3PX 0.25533 38 3PY 0.25495 39 3PZ 0.04309 40 4XX 0.01262 41 4YY 0.01226 42 4ZZ 0.00899 43 4XY 0.00987 44 4XZ 0.00251 45 4YZ 0.00322 46 8 N 1S 1.99170 47 2S 0.78804 48 2PX 0.80878 49 2PY 0.80897 50 2PZ 0.92283 51 3S 0.84749 52 3PX 0.43257 53 3PY 0.43281 54 3PZ 0.57262 55 4XX -0.01098 56 4YY -0.01144 57 4ZZ -0.01306 58 4XY 0.00507 59 4XZ 0.00763 60 4YZ 0.00855 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766722 -0.020037 -0.020040 0.003400 -0.001439 -0.001439 2 H -0.020037 0.766712 -0.020038 -0.001439 -0.001439 0.003400 3 H -0.020040 -0.020038 0.766717 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418971 -0.021358 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021358 0.418972 -0.021358 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021358 0.418970 7 B 0.417342 0.417343 0.417343 -0.017534 -0.017535 -0.017535 8 N -0.027546 -0.027545 -0.027546 0.338484 0.338484 0.338484 7 8 1 H 0.417342 -0.027546 2 H 0.417343 -0.027545 3 H 0.417343 -0.027546 4 H -0.017534 0.338484 5 H -0.017535 0.338484 6 H -0.017535 0.338484 7 B 3.582083 0.182845 8 N 0.182845 6.475925 Mulliken charges: 1 1 H -0.116963 2 H -0.116958 3 H -0.116958 4 H 0.302271 5 H 0.302272 6 H 0.302273 7 B 0.035648 8 N -0.591585 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315232 8 N 0.315232 APT charges: 1 1 H -0.235374 2 H -0.235387 3 H -0.235395 4 H 0.180582 5 H 0.180587 6 H 0.180587 7 B 0.527724 8 N -0.363323 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178433 8 N 0.178433 Electronic spatial extent (au): = 117.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0097 Y= 0.2323 Z= -5.5603 Tot= 5.5652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5760 ZZ= -16.1073 XY= 0.0000 XZ= -0.0010 YZ= 0.0222 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1768 ZZ= -0.3545 XY= 0.0000 XZ= -0.0010 YZ= 0.0222 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3170 YYY= -0.5490 ZZZ= -18.3881 XYY= 0.2601 XXY= 1.9050 XXZ= -8.0357 XZZ= -0.0036 YZZ= 0.0885 YYZ= -8.1572 XYZ= 0.0083 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2955 YYYY= -34.5513 ZZZZ= -106.5964 XXXY= -0.0071 XXXZ= 0.0716 YYYX= 0.0209 YYYZ= 2.2784 ZZZX= -0.0635 ZZZY= 1.5116 XXYY= -11.3892 XXZZ= -23.5672 YYZZ= -23.4585 XXYZ= -0.2656 YYXZ= -0.1557 ZZXY= -0.0077 N-N= 4.043497961862D+01 E-N=-2.729565315215D+02 KE= 8.236638744065D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413431 21.956808 2 O -6.674654 10.799454 3 O -0.947389 1.854136 4 O -0.547839 1.347938 5 O -0.547839 1.347937 6 O -0.503767 1.216545 7 O -0.346819 1.213967 8 O -0.266990 0.723204 9 O -0.266989 0.723205 10 V 0.028115 1.063502 11 V 0.105802 1.056162 12 V 0.105803 1.056161 13 V 0.185677 1.078819 14 V 0.220633 0.666548 15 V 0.220635 0.666553 16 V 0.249557 1.207404 17 V 0.455001 1.389711 18 V 0.455004 1.389705 19 V 0.478553 1.641509 20 V 0.652939 1.724200 21 V 0.652941 1.724200 22 V 0.668621 2.060970 23 V 0.788715 2.228194 24 V 0.801333 2.818013 25 V 0.801333 2.818010 26 V 0.887372 2.302792 27 V 0.956545 2.076313 28 V 0.956545 2.076313 29 V 0.999418 2.325146 30 V 1.184979 2.115826 31 V 1.184980 2.115830 32 V 1.441474 2.589153 33 V 1.549008 2.505685 34 V 1.549010 2.505685 35 V 1.660682 2.851517 36 V 1.760701 2.729963 37 V 1.760703 2.729965 38 V 2.005152 2.906544 39 V 2.086578 2.772312 40 V 2.180917 3.442020 41 V 2.180920 3.442023 42 V 2.270284 3.109382 43 V 2.270285 3.109382 44 V 2.294351 3.614710 45 V 2.443093 3.301690 46 V 2.443095 3.301693 47 V 2.447989 3.174359 48 V 2.691518 3.490050 49 V 2.691519 3.490049 50 V 2.724469 3.721897 51 V 2.906413 3.974052 52 V 2.906418 3.974056 53 V 3.040189 4.391615 54 V 3.163382 5.630164 55 V 3.218765 4.592789 56 V 3.218766 4.592793 57 V 3.401669 5.212707 58 V 3.401672 5.212724 59 V 3.637071 7.738856 60 V 4.113348 9.217334 Total kinetic energy from orbitals= 8.236638744065D+01 Exact polarizability: 24.110 0.000 24.108 -0.002 0.049 22.956 Approx polarizability: 31.244 0.000 31.235 -0.009 0.204 26.351 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 --- -10.8522 0.0004 0.0009 0.0013 19.1618 42.3732 Low frequencies --- 266.1846 632.1840 638.2497 Diagonal vibrational polarizability: 2.5469296 2.5522466 5.0232334 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 -- 266.1830 632.1838 638.2494 Red. masses -- 1.0078 4.9990 1.0453 Frc consts -- 0.0421 1.1771 0.2509 IR Inten -- 0.0000 14.0461 3.5677 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 -0.02 0.00 0.00 0.02 0.27 0.03 -0.12 0.45 2 1 0.20 -0.30 -0.01 -0.03 -0.03 0.30 0.04 -0.13 -0.18 3 1 0.16 0.32 0.01 0.03 -0.02 0.29 0.00 -0.13 -0.28 4 1 -0.45 -0.03 0.00 0.00 0.02 -0.37 0.04 -0.20 0.57 5 1 0.20 0.40 0.02 0.00 0.02 -0.36 0.02 -0.18 -0.37 6 1 0.25 -0.37 -0.02 0.00 0.02 -0.34 0.05 -0.19 -0.23 7 5 0.00 0.00 0.00 0.00 -0.02 0.48 -0.01 0.03 0.00 8 7 0.00 0.00 0.00 0.00 0.01 -0.36 -0.01 0.05 0.00 4 5 6 A A A Frequencies -- 639.7693 1068.9240 1069.4367 Red. masses -- 1.0452 1.3341 1.3346 Frc consts -- 0.2521 0.8981 0.8993 IR Inten -- 3.5488 40.4288 40.5281 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.03 -0.06 0.08 -0.06 0.57 0.15 0.04 -0.27 2 1 0.12 -0.01 0.42 0.09 -0.14 -0.06 0.04 -0.02 0.63 3 1 0.12 0.06 -0.36 -0.02 -0.08 -0.52 0.08 0.13 -0.35 4 1 0.21 0.04 -0.08 -0.06 0.08 -0.40 -0.11 -0.04 0.19 5 1 0.18 0.07 -0.46 -0.02 0.07 0.37 -0.08 -0.09 0.25 6 1 0.18 0.00 0.54 -0.07 0.11 0.04 -0.06 -0.01 -0.45 7 5 -0.03 -0.01 0.00 -0.06 0.12 0.00 -0.12 -0.06 0.00 8 7 -0.05 -0.01 0.00 0.05 -0.09 0.00 0.09 0.05 0.00 7 8 9 A A A Frequencies -- 1196.2595 1203.7068 1203.7821 Red. masses -- 1.1451 1.0608 1.0611 Frc consts -- 0.9655 0.9056 0.9059 IR Inten -- 108.9775 3.4926 3.5273 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.19 0.53 0.70 -0.01 0.10 -0.28 -0.15 0.26 2 1 0.15 0.07 0.55 -0.06 -0.14 -0.29 -0.42 0.62 -0.01 3 1 -0.16 0.06 0.55 0.20 0.56 0.19 0.30 0.37 -0.20 4 1 0.00 0.00 -0.02 -0.02 0.00 -0.01 0.01 0.00 -0.02 5 1 0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 0.02 6 1 0.00 0.00 -0.02 0.00 0.00 0.02 0.01 -0.01 0.00 7 5 0.00 0.00 -0.11 -0.06 -0.03 0.00 0.03 -0.07 0.00 8 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 10 11 12 A A A Frequencies -- 1329.1018 1676.2011 1676.3952 Red. masses -- 1.1791 1.0556 1.0555 Frc consts -- 1.2272 1.7474 1.7477 IR Inten -- 113.5717 27.5749 27.5501 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 2 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 3 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.00 4 1 0.01 -0.23 0.52 -0.45 -0.15 0.22 0.60 -0.06 0.17 5 1 -0.19 0.07 0.54 0.25 0.21 -0.26 0.26 0.64 0.14 6 1 0.18 0.09 0.54 -0.39 0.63 0.06 -0.18 0.01 -0.28 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 8 7 0.00 0.00 -0.11 0.04 -0.05 0.00 -0.05 -0.04 0.00 13 14 15 A A A Frequencies -- 2470.3147 2530.2618 2530.4081 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6739 4.2158 4.2163 IR Inten -- 67.2017 231.3171 231.3419 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.55 0.17 -0.05 0.75 0.24 0.00 -0.18 -0.06 2 1 -0.47 -0.31 0.14 0.46 0.29 -0.14 0.47 0.33 -0.14 3 1 0.50 -0.26 0.14 -0.21 0.09 -0.06 0.67 -0.35 0.19 4 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 7 5 0.00 0.00 -0.04 -0.02 -0.10 0.00 -0.10 0.02 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3462.4339 3579.2801 3579.3623 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2541 8.2433 8.2437 IR Inten -- 2.5087 27.9171 27.9230 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 1 -0.03 0.54 0.20 -0.04 0.75 0.31 -0.01 -0.03 -0.01 5 1 0.49 -0.25 0.17 -0.33 0.15 -0.13 0.60 -0.32 0.24 6 1 -0.46 -0.31 0.17 0.35 0.22 -0.14 0.54 0.37 -0.23 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.04 0.00 -0.08 0.00 -0.08 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 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56481 103.13220 103.13225 X 0.00175 0.00000 1.00000 Y -0.04174 0.99913 0.00007 Z 0.99913 0.04174 -0.00175 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46857 17.49930 17.49929 Zero-point vibrational energy 183939.3 (Joules/Mol) 43.96255 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.98 909.57 918.30 920.48 1537.94 (Kelvin) 1538.68 1721.15 1731.86 1731.97 1912.28 2411.68 2411.96 3554.23 3640.48 3640.69 4981.66 5149.78 5149.90 Zero-point correction= 0.070059 (Hartree/Particle) Thermal correction to Energy= 0.073899 Thermal correction to Enthalpy= 0.074843 Thermal correction to Gibbs Free Energy= 0.046562 Sum of electronic and zero-point Energies= -83.154629 Sum of electronic and thermal Energies= -83.150789 Sum of electronic and thermal Enthalpies= -83.149845 Sum of electronic and thermal Free Energies= -83.178126 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.372 12.008 59.522 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.595 6.046 3.093 Vibration 1 0.672 1.735 1.621 Q Log10(Q) Ln(Q) Total Bot 0.382701D-21 -21.417140 -49.314788 Total V=0 0.642091D+11 10.807597 24.885411 Vib (Bot) 0.972118D-32 -32.012281 -73.711001 Vib (Bot) 1 0.727452D+00 -0.138196 -0.318207 Vib (V=0) 0.163101D+01 0.212456 0.489197 Vib (V=0) 1 0.138272D+01 0.140733 0.324049 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578625D+04 3.762397 8.663240 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000044714 -0.000115837 0.000001854 2 1 -0.000036098 0.000058149 -0.000094455 3 1 -0.000044457 0.000050527 0.000100981 4 1 0.000060453 0.000109078 0.000001202 5 1 0.000057440 -0.000043885 -0.000090230 6 1 0.000048724 -0.000054135 0.000085085 7 5 0.000031134 0.000011325 -0.000008995 8 7 -0.000072482 -0.000015222 0.000004557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115837 RMS 0.000061881 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 0.01754 0.01762 0.04247 0.05832 Eigenvalues --- 0.05835 0.08906 0.08909 0.12353 0.14022 Eigenvalues --- 0.14028 0.19802 0.30415 0.50806 0.50812 Eigenvalues --- 0.61159 0.94692 0.94698 Angle between quadratic step and forces= 53.09 degrees. Linear search not attempted -- first point. TrRot= -0.000006 0.000003 -0.000007 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.34658 -0.00004 0.00000 -0.00054 -0.00055 2.34603 Y1 2.21256 -0.00012 0.00000 -0.00049 -0.00048 2.21208 Z1 0.03535 0.00000 0.00000 0.00043 0.00042 0.03577 X2 2.34656 -0.00004 0.00000 -0.00049 -0.00050 2.34606 Y2 -1.13690 0.00006 0.00000 -0.00003 -0.00003 -1.13692 Z2 1.89845 -0.00009 0.00000 -0.00059 -0.00060 1.89786 X3 2.34657 -0.00004 0.00000 -0.00056 -0.00056 2.34600 Y3 -1.07567 0.00005 0.00000 0.00044 0.00045 -1.07522 Z3 -1.93380 0.00010 0.00000 0.00029 0.00028 -1.93352 X4 -2.07263 0.00006 0.00000 0.00063 0.00063 -2.07200 Y4 -1.79645 0.00011 0.00000 0.00015 0.00015 -1.79630 Z4 -0.02871 0.00000 0.00000 0.00038 0.00038 -0.02833 X5 -2.07266 0.00006 0.00000 0.00064 0.00064 -2.07202 Y5 0.87336 -0.00004 0.00000 0.00032 0.00032 0.87368 Z5 1.57012 -0.00009 0.00000 -0.00035 -0.00035 1.56976 X6 -2.07265 0.00005 0.00000 0.00049 0.00048 -2.07217 Y6 0.92308 -0.00005 0.00000 -0.00044 -0.00044 0.92264 Z6 -1.54141 0.00009 0.00000 -0.00007 -0.00008 -1.54149 X7 1.77029 0.00003 0.00000 -0.00036 -0.00037 1.76992 Y7 0.00000 0.00001 0.00000 0.00002 0.00002 0.00003 Z7 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00003 X8 -1.38189 -0.00007 0.00000 0.00024 0.00024 -1.38165 Y8 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 Z8 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00003 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.000637 0.001800 YES RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-1.760037D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-144|Freq|RB3LYP|6-31G(d,p)|B1H6N1|AL7215|03 -May-2018|0||# freq rb3lyp/6-31g(d,p) scrf=check geom=connectivity pop =full||Ammonia-Borane Freq||0,1|H,1.241757,1.170834,0.018707|H,1.24174 8,-0.60162,1.004619|H,1.24175,-0.569218,-1.023324|H,-1.096789,-0.95064 2,-0.015192|H,-1.096802,0.462161,0.83087|H,-1.0968,0.488472,-0.81568|B ,0.936799,0.000001,0.|N,-0.731265,0.000001,0.||Version=EM64W-G09RevD.0 1|State=1-A|HF=-83.2246881|RMSD=6.379e-009|RMSF=6.188e-005|ZeroPoint=0 .0700588|Thermal=0.0738992|Dipole=-2.1895026,-0.0000119,0.0000063|Dipo leDeriv=-0.196453,0.0138263,0.0002225,-0.0880283,-0.4050447,-0.0047847 ,-0.0013981,-0.0048138,-0.1046229,-0.1964515,-0.0071041,0.011878,0.045 2152,-0.1838906,0.1324932,-0.0755114,0.1324842,-0.3258202,-0.1964474,- 0.0067432,-0.0121047,0.0427741,-0.1755962,-0.1276808,0.0769189,-0.1276 39,-0.3341423,0.166022,-0.0605824,-0.0009459,-0.0372071,0.1719164,-0.0 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02723,-0.00001597,0.71361438||0.00004471,0.00011584,-0.00000185,0.0000 3610,-0.00005815,0.00009446,0.00004446,-0.00005053,-0.00010098,-0.0000 6045,-0.00010908,-0.00000120,-0.00005744,0.00004389,0.00009023,-0.0000 4872,0.00005413,-0.00008509,-0.00003113,-0.00001133,0.00000899,0.00007 248,0.00001522,-0.00000456|||@ ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 15:06:03 2018.