Entering Link 1 = C:\G09W\l1.exe PID= 2524. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Jan-2013 ****************************************** %chk=F:\3rdyearlabs\NEWEST\3rdyearlabs\Frequency Analysis\BH3NH3_OPT_631GDP_DB81 0_freq.chk ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=grid=ul trafine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- BH3NH3 frequency ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.27876 1.0955 -0.00004 H -1.27884 -0.33069 -0.82339 H -1.27886 -0.33066 0.82337 H 1.0598 -1.02617 0.00003 H 1.05961 0.73035 -1.01411 H 1.05959 0.7304 1.01408 B 0.7548 0.14479 0. N -0.91334 0.14472 -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0186 estimate D2E/DX2 ! ! R2 R(2,8) 1.0186 estimate D2E/DX2 ! ! R3 R(3,8) 1.0186 estimate D2E/DX2 ! ! R4 R(4,7) 1.21 estimate D2E/DX2 ! ! R5 R(5,7) 1.21 estimate D2E/DX2 ! ! R6 R(6,7) 1.21 estimate D2E/DX2 ! ! R7 R(7,8) 1.6681 estimate D2E/DX2 ! ! A1 A(4,7,5) 113.8796 estimate D2E/DX2 ! ! A2 A(4,7,6) 113.8797 estimate D2E/DX2 ! ! A3 A(4,7,8) 104.5972 estimate D2E/DX2 ! ! A4 A(5,7,6) 113.8728 estimate D2E/DX2 ! ! A5 A(5,7,8) 104.591 estimate D2E/DX2 ! ! A6 A(6,7,8) 104.591 estimate D2E/DX2 ! ! A7 A(1,8,2) 107.873 estimate D2E/DX2 ! ! A8 A(1,8,3) 107.873 estimate D2E/DX2 ! ! A9 A(1,8,7) 111.0212 estimate D2E/DX2 ! ! A10 A(2,8,3) 107.8692 estimate D2E/DX2 ! ! A11 A(2,8,7) 111.0298 estimate D2E/DX2 ! ! A12 A(3,8,7) 111.0297 estimate D2E/DX2 ! ! D1 D(4,7,8,1) 179.9998 estimate D2E/DX2 ! ! D2 D(4,7,8,2) -60.0005 estimate D2E/DX2 ! ! D3 D(4,7,8,3) 60.0002 estimate D2E/DX2 ! ! D4 D(5,7,8,1) -59.9968 estimate D2E/DX2 ! ! D5 D(5,7,8,2) 60.003 estimate D2E/DX2 ! ! D6 D(5,7,8,3) -179.9964 estimate D2E/DX2 ! ! D7 D(6,7,8,1) 59.9962 estimate D2E/DX2 ! ! D8 D(6,7,8,2) 179.996 estimate D2E/DX2 ! ! D9 D(6,7,8,3) -60.0034 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.278764 1.095498 -0.000035 2 1 0 -1.278843 -0.330687 -0.823386 3 1 0 -1.278855 -0.330655 0.823372 4 1 0 1.059800 -1.026165 0.000029 5 1 0 1.059611 0.730350 -1.014108 6 1 0 1.059594 0.730397 1.014085 7 5 0 0.754797 0.144789 0.000000 8 7 0 -0.913343 0.144717 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646788 0.000000 3 H 1.646788 1.646758 0.000000 4 H 3.157584 2.575064 2.575060 0.000000 5 H 2.574815 2.574984 3.157608 2.028255 0.000000 6 H 2.574812 3.157608 2.574985 2.028255 2.028193 7 B 2.244820 2.244935 2.244934 1.210025 1.210045 8 N 1.018586 1.018597 1.018598 2.294397 2.294319 6 7 8 6 H 0.000000 7 B 1.210044 0.000000 8 N 2.294319 1.668140 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4666754 17.4986250 17.4984819 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4345711147 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2764848. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246889321 A.U. after 11 cycles Convg = 0.4074D-08 -V/T = 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41342 -6.67466 -0.94738 -0.54784 -0.54783 Alpha occ. eigenvalues -- -0.50375 -0.34681 -0.26701 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10582 0.18565 0.22062 Alpha virt. eigenvalues -- 0.22064 0.24955 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65292 0.65294 0.66862 0.78870 0.80134 Alpha virt. eigenvalues -- 0.80135 0.88739 0.95654 0.95656 0.99940 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44147 1.54901 1.54902 Alpha virt. eigenvalues -- 1.66067 1.76065 1.76069 2.00514 2.08657 Alpha virt. eigenvalues -- 2.18091 2.18093 2.27031 2.27033 2.29435 Alpha virt. eigenvalues -- 2.44310 2.44314 2.44792 2.69149 2.69152 Alpha virt. eigenvalues -- 2.72441 2.90644 2.90647 3.04020 3.16344 Alpha virt. eigenvalues -- 3.21875 3.21878 3.40165 3.40168 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418947 -0.021354 -0.021354 0.003399 -0.001438 -0.001438 2 H -0.021354 0.418967 -0.021359 -0.001438 -0.001439 0.003400 3 H -0.021354 -0.021359 0.418967 -0.001438 0.003400 -0.001439 4 H 0.003399 -0.001438 -0.001438 0.766690 -0.020036 -0.020036 5 H -0.001438 -0.001439 0.003400 -0.020036 0.766731 -0.020044 6 H -0.001438 0.003400 -0.001439 -0.020036 -0.020044 0.766731 7 B -0.017534 -0.017531 -0.017531 0.417349 0.417341 0.417341 8 N 0.338493 0.338484 0.338484 -0.027544 -0.027549 -0.027549 7 8 1 H -0.017534 0.338493 2 H -0.017531 0.338484 3 H -0.017531 0.338484 4 H 0.417349 -0.027544 5 H 0.417341 -0.027549 6 H 0.417341 -0.027549 7 B 3.582073 0.182829 8 N 0.182829 6.475962 Mulliken atomic charges: 1 1 H 0.302281 2 H 0.302270 3 H 0.302270 4 H -0.116946 5 H -0.116966 6 H -0.116966 7 B 0.035666 8 N -0.591609 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315212 8 N 0.315212 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 119.9262 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5647 Y= -0.0003 Z= 0.0000 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.0824 YY= -15.5749 ZZ= -15.5752 XY= -0.8055 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9951 YY= -0.4974 ZZ= -0.4977 XY= -0.8055 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.1481 YYY= -5.1734 ZZZ= 0.0003 XYY= -5.3899 XXY= -2.0392 XXZ= 0.0001 XZZ= -5.2733 YZZ= -3.8470 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -96.4011 YYYY= -35.3337 ZZZZ= -34.2963 XXXY= -1.4697 XXXZ= -0.0002 YYYX= -3.3830 YYYZ= 0.0000 ZZZX= -0.0002 ZZZY= 0.0001 XXYY= -21.3830 XXZZ= -21.0876 YYZZ= -12.2194 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.3101 N-N= 4.043457111466D+01 E-N=-2.729557676134D+02 KE= 8.236640063356D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000039366 -0.000090911 -0.000000029 2 1 0.000048212 0.000051556 0.000081045 3 1 0.000048335 0.000051833 -0.000081530 4 1 -0.000036126 0.000112915 0.000000035 5 1 -0.000034215 -0.000062747 0.000099857 6 1 -0.000034145 -0.000062653 -0.000099558 7 5 -0.000002161 0.000012810 -0.000000408 8 7 -0.000029268 -0.000012802 0.000000587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112915 RMS 0.000057141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000122620 RMS 0.000056344 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.05427 0.05428 0.06603 0.06603 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19626 0.23946 0.23946 0.23948 Eigenvalues --- 0.44562 0.44563 0.44564 RFO step: Lambda=-3.20389315D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028145 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92485 -0.00010 0.00000 -0.00022 -0.00022 1.92463 R2 1.92487 -0.00011 0.00000 -0.00024 -0.00024 1.92463 R3 1.92487 -0.00011 0.00000 -0.00024 -0.00024 1.92463 R4 2.28662 -0.00012 0.00000 -0.00049 -0.00049 2.28612 R5 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R6 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R7 3.15233 -0.00011 0.00000 -0.00054 -0.00054 3.15178 A1 1.98757 0.00000 0.00000 0.00001 0.00001 1.98758 A2 1.98758 0.00000 0.00000 0.00001 0.00001 1.98758 A3 1.82557 -0.00001 0.00000 -0.00008 -0.00008 1.82548 A4 1.98746 0.00001 0.00000 0.00007 0.00007 1.98753 A5 1.82546 0.00000 0.00000 -0.00002 -0.00002 1.82544 A6 1.82546 0.00000 0.00000 -0.00002 -0.00002 1.82544 A7 1.88274 0.00001 0.00000 0.00003 0.00003 1.88277 A8 1.88274 0.00001 0.00000 0.00003 0.00003 1.88277 A9 1.93769 0.00000 0.00000 -0.00001 -0.00001 1.93767 A10 1.88267 0.00001 0.00000 0.00009 0.00009 1.88276 A11 1.93784 -0.00001 0.00000 -0.00007 -0.00007 1.93777 A12 1.93783 -0.00001 0.00000 -0.00006 -0.00006 1.93777 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04721 0.00000 0.00000 -0.00001 -0.00001 -1.04722 D3 1.04720 0.00000 0.00000 0.00001 0.00001 1.04721 D4 -1.04714 0.00000 0.00000 -0.00003 -0.00003 -1.04717 D5 1.04725 0.00000 0.00000 -0.00004 -0.00004 1.04721 D6 -3.14153 0.00000 0.00000 -0.00002 -0.00002 -3.14155 D7 1.04713 0.00000 0.00000 0.00004 0.00004 1.04717 D8 3.14152 0.00000 0.00000 0.00002 0.00002 3.14155 D9 -1.04726 0.00000 0.00000 0.00005 0.00005 -1.04721 Item Value Threshold Converged? Maximum Force 0.000123 0.000015 NO RMS Force 0.000056 0.000010 NO Maximum Displacement 0.000535 0.000060 NO RMS Displacement 0.000281 0.000040 NO Predicted change in Energy=-1.601946D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.278568 1.095389 -0.000036 2 1 0 -1.278577 -0.330635 -0.823309 3 1 0 -1.278590 -0.330600 0.823296 4 1 0 1.059517 -1.025911 0.000028 5 1 0 1.059380 0.730213 -1.013905 6 1 0 1.059364 0.730258 1.013884 7 5 0 0.754662 0.144811 0.000000 8 7 0 -0.913191 0.144718 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646609 0.000000 3 H 1.646609 1.646605 0.000000 4 H 3.156985 2.574486 2.574484 0.000000 5 H 2.574352 2.574446 3.157014 2.027815 0.000000 6 H 2.574350 3.157014 2.574446 2.027815 2.027789 7 B 2.244465 2.244537 2.244537 1.209763 1.209774 8 N 1.018468 1.018471 1.018471 2.293893 2.293865 6 7 8 6 H 0.000000 7 B 1.209774 0.000000 8 N 2.293865 1.667852 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4914129 17.5049762 17.5049270 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4414747220 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=2764848. SCF Done: E(RB3LYP) = -83.2246890994 A.U. after 6 cycles Convg = 0.2230D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000840 0.000001398 -0.000000015 2 1 0.000004582 0.000000008 -0.000001169 3 1 0.000004555 0.000000012 0.000001148 4 1 0.000007418 0.000002169 0.000000022 5 1 0.000007522 -0.000004074 0.000003035 6 1 0.000007546 -0.000004079 -0.000002986 7 5 -0.000044361 0.000004381 -0.000000092 8 7 0.000011898 0.000000185 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044361 RMS 0.000010001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000021875 RMS 0.000006649 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.67D-07 DEPred=-1.60D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.13D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.05428 0.05429 0.06589 0.06603 Eigenvalues --- 0.15381 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16097 0.18586 0.23934 0.23946 0.24734 Eigenvalues --- 0.44555 0.44563 0.45152 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.10004372D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04618 -0.04618 Iteration 1 RMS(Cart)= 0.00003858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92463 0.00000 -0.00001 0.00001 0.00000 1.92462 R2 1.92463 0.00000 -0.00001 0.00000 -0.00001 1.92462 R3 1.92463 0.00000 -0.00001 0.00000 -0.00001 1.92462 R4 2.28612 0.00000 -0.00002 0.00001 -0.00001 2.28611 R5 2.28614 0.00000 -0.00002 0.00000 -0.00002 2.28612 R6 2.28614 0.00000 -0.00002 0.00000 -0.00002 2.28612 R7 3.15178 -0.00002 -0.00003 -0.00010 -0.00013 3.15166 A1 1.98758 -0.00001 0.00000 -0.00007 -0.00007 1.98751 A2 1.98758 -0.00001 0.00000 -0.00007 -0.00007 1.98751 A3 1.82548 0.00001 0.00000 0.00006 0.00006 1.82554 A4 1.98753 -0.00001 0.00000 -0.00004 -0.00004 1.98749 A5 1.82544 0.00001 0.00000 0.00008 0.00008 1.82552 A6 1.82544 0.00001 0.00000 0.00008 0.00008 1.82552 A7 1.88277 0.00000 0.00000 0.00002 0.00002 1.88279 A8 1.88277 0.00000 0.00000 0.00002 0.00002 1.88279 A9 1.93767 0.00000 0.00000 0.00001 0.00001 1.93768 A10 1.88276 0.00000 0.00000 0.00002 0.00003 1.88279 A11 1.93777 -0.00001 0.00000 -0.00003 -0.00004 1.93773 A12 1.93777 -0.00001 0.00000 -0.00003 -0.00004 1.93773 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04722 0.00000 0.00000 0.00001 0.00001 -1.04721 D3 1.04721 0.00000 0.00000 -0.00001 -0.00001 1.04721 D4 -1.04717 0.00000 0.00000 -0.00001 -0.00001 -1.04719 D5 1.04721 0.00000 0.00000 -0.00001 -0.00001 1.04720 D6 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D7 1.04717 0.00000 0.00000 0.00001 0.00002 1.04719 D8 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D9 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04720 Item Value Threshold Converged? Maximum Force 0.000022 0.000015 NO RMS Force 0.000007 0.000010 YES Maximum Displacement 0.000140 0.000060 NO RMS Displacement 0.000039 0.000040 YES Predicted change in Energy=-3.944077D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.278580 1.095393 -0.000037 2 1 0 -1.278547 -0.330638 -0.823314 3 1 0 -1.278560 -0.330602 0.823302 4 1 0 1.059513 -1.025877 0.000027 5 1 0 1.059398 0.730189 -1.013882 6 1 0 1.059381 0.730234 1.013861 7 5 0 0.754588 0.144820 0.000000 8 7 0 -0.913196 0.144725 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646617 0.000000 3 H 1.646617 1.646616 0.000000 4 H 3.156971 2.574446 2.574445 0.000000 5 H 2.574373 2.574423 3.156987 2.027753 0.000000 6 H 2.574372 3.156987 2.574423 2.027753 2.027744 7 B 2.244407 2.244447 2.244447 1.209756 1.209762 8 N 1.018467 1.018467 1.018467 2.293881 2.293867 6 7 8 6 H 0.000000 7 B 1.209762 0.000000 8 N 2.293867 1.667784 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4935457 17.5058769 17.5058595 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4421739172 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=2764848. SCF Done: E(RB3LYP) = -83.2246891048 A.U. after 5 cycles Convg = 0.4097D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001048 0.000001745 -0.000000001 2 1 0.000000512 -0.000001006 -0.000001911 3 1 0.000000494 -0.000001007 0.000001913 4 1 0.000002867 -0.000003663 0.000000009 5 1 0.000003242 0.000000564 -0.000002732 6 1 0.000003253 0.000000554 0.000002734 7 5 -0.000022290 0.000001372 -0.000000016 8 7 0.000012971 0.000001440 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022290 RMS 0.000005558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000012929 RMS 0.000003160 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.36D-09 DEPred=-3.94D-09 R= 1.36D+00 Trust test= 1.36D+00 RLast= 2.27D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00230 0.05380 0.05428 0.06384 0.06603 Eigenvalues --- 0.09621 0.16000 0.16000 0.16000 0.16015 Eigenvalues --- 0.16066 0.18697 0.23943 0.23946 0.26771 Eigenvalues --- 0.44563 0.44570 0.45839 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-8.27361847D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.62028 -0.64197 0.02169 Iteration 1 RMS(Cart)= 0.00002895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92462 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92462 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92462 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28611 0.00000 0.00000 0.00002 0.00002 2.28613 R5 2.28612 0.00000 0.00000 0.00002 0.00001 2.28613 R6 2.28612 0.00000 0.00000 0.00002 0.00001 2.28613 R7 3.15166 -0.00001 -0.00007 -0.00006 -0.00013 3.15153 A1 1.98751 0.00000 -0.00004 0.00000 -0.00004 1.98747 A2 1.98751 0.00000 -0.00004 0.00000 -0.00004 1.98747 A3 1.82554 0.00000 0.00004 -0.00001 0.00003 1.82557 A4 1.98749 0.00000 -0.00003 0.00001 -0.00002 1.98748 A5 1.82552 0.00000 0.00005 0.00000 0.00005 1.82557 A6 1.82552 0.00000 0.00005 0.00000 0.00005 1.82557 A7 1.88279 0.00000 0.00001 0.00000 0.00001 1.88280 A8 1.88279 0.00000 0.00001 0.00000 0.00001 1.88280 A9 1.93768 0.00000 0.00000 0.00001 0.00002 1.93770 A10 1.88279 0.00000 0.00002 0.00000 0.00001 1.88280 A11 1.93773 0.00000 -0.00002 0.00000 -0.00002 1.93771 A12 1.93773 0.00000 -0.00002 0.00000 -0.00002 1.93771 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04721 0.00000 0.00000 0.00000 0.00001 -1.04720 D3 1.04721 0.00000 0.00000 0.00000 -0.00001 1.04720 D4 -1.04719 0.00000 -0.00001 0.00000 -0.00001 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04719 D6 -3.14157 0.00000 -0.00001 -0.00001 -0.00002 -3.14159 D7 1.04719 0.00000 0.00001 0.00000 0.00001 1.04720 D8 3.14157 0.00000 0.00001 0.00001 0.00002 3.14159 D9 -1.04720 0.00000 0.00001 0.00000 0.00000 -1.04719 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000105 0.000060 NO RMS Displacement 0.000029 0.000040 YES Predicted change in Energy=-1.300672D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.278584 1.095396 -0.000037 2 1 0 -1.278512 -0.330641 -0.823319 3 1 0 -1.278525 -0.330605 0.823306 4 1 0 1.059490 -1.025872 0.000027 5 1 0 1.059398 0.730181 -1.013882 6 1 0 1.059382 0.730225 1.013861 7 5 0 0.754532 0.144827 0.000000 8 7 0 -0.913183 0.144733 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646625 0.000000 3 H 1.646625 1.646625 0.000000 4 H 3.156955 2.574393 2.574393 0.000000 5 H 2.574378 2.574389 3.156963 2.027741 0.000000 6 H 2.574378 3.156963 2.574389 2.027741 2.027744 7 B 2.244358 2.244369 2.244369 1.209766 1.209768 8 N 1.018468 1.018468 1.018468 2.293852 2.293852 6 7 8 6 H 0.000000 7 B 1.209768 0.000000 8 N 2.293852 1.667716 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4936055 17.5068420 17.5068381 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427392273 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=2764848. SCF Done: E(RB3LYP) = -83.2246891062 A.U. after 5 cycles Convg = 0.3944D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001367 0.000000387 0.000000002 2 1 -0.000001271 -0.000000228 -0.000000441 3 1 -0.000001275 -0.000000230 0.000000446 4 1 0.000000119 -0.000001362 -0.000000002 5 1 0.000000513 0.000000543 -0.000001038 6 1 0.000000512 0.000000541 0.000001028 7 5 -0.000002467 -0.000000426 0.000000012 8 7 0.000005235 0.000000774 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005235 RMS 0.000001371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000001389 RMS 0.000000743 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.44D-09 DEPred=-1.30D-09 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.70D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00230 0.05311 0.05428 0.06373 0.06602 Eigenvalues --- 0.09051 0.16000 0.16000 0.16000 0.16058 Eigenvalues --- 0.16518 0.19549 0.23931 0.23946 0.24077 Eigenvalues --- 0.44563 0.44568 0.44720 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-3.52254253D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.18580 -0.26765 0.07772 0.00413 Iteration 1 RMS(Cart)= 0.00000381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28613 0.00000 0.00001 0.00000 0.00001 2.28613 R5 2.28613 0.00000 0.00001 0.00000 0.00001 2.28614 R6 2.28613 0.00000 0.00001 0.00000 0.00001 2.28614 R7 3.15153 0.00000 -0.00001 0.00000 -0.00001 3.15151 A1 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A2 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A3 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A4 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A5 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A6 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A7 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A8 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A9 1.93770 0.00000 0.00000 0.00001 0.00001 1.93771 A10 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A11 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A12 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04719 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000012 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-4.274103D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,8) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,8) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,7) 1.2098 -DE/DX = 0.0 ! ! R5 R(5,7) 1.2098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.2098 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(4,7,5) 113.8739 -DE/DX = 0.0 ! ! A2 A(4,7,6) 113.8739 -DE/DX = 0.0 ! ! A3 A(4,7,8) 104.5974 -DE/DX = 0.0 ! ! A4 A(5,7,6) 113.874 -DE/DX = 0.0 ! ! A5 A(5,7,8) 104.5973 -DE/DX = 0.0 ! ! A6 A(6,7,8) 104.5973 -DE/DX = 0.0 ! ! A7 A(1,8,2) 107.8766 -DE/DX = 0.0 ! ! A8 A(1,8,3) 107.8766 -DE/DX = 0.0 ! ! A9 A(1,8,7) 111.0217 -DE/DX = 0.0 ! ! A10 A(2,8,3) 107.8765 -DE/DX = 0.0 ! ! A11 A(2,8,7) 111.0226 -DE/DX = 0.0 ! ! A12 A(3,8,7) 111.0226 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) -180.0 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -60.0002 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 60.0002 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -60.0 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 59.9998 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) -179.9998 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 60.0 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) 179.9998 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -59.9998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.278584 1.095396 -0.000037 2 1 0 -1.278512 -0.330641 -0.823319 3 1 0 -1.278525 -0.330605 0.823306 4 1 0 1.059490 -1.025872 0.000027 5 1 0 1.059398 0.730181 -1.013882 6 1 0 1.059382 0.730225 1.013861 7 5 0 0.754532 0.144827 0.000000 8 7 0 -0.913183 0.144733 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646625 0.000000 3 H 1.646625 1.646625 0.000000 4 H 3.156955 2.574393 2.574393 0.000000 5 H 2.574378 2.574389 3.156963 2.027741 0.000000 6 H 2.574378 3.156963 2.574389 2.027741 2.027744 7 B 2.244358 2.244369 2.244369 1.209766 1.209768 8 N 1.018468 1.018468 1.018468 2.293852 2.293852 6 7 8 6 H 0.000000 7 B 1.209768 0.000000 8 N 2.293852 1.667716 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4936055 17.5068420 17.5068381 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78883 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88744 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76104 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18108 2.27051 2.27051 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72449 2.90679 2.90680 3.04080 3.16380 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418937 -0.021357 -0.021357 0.003405 -0.001442 -0.001442 2 H -0.021357 0.418937 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021357 -0.021357 0.418937 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766685 -0.020034 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020034 0.766687 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766687 7 B -0.017554 -0.017553 -0.017553 0.417382 0.417381 0.417381 8 N 0.338533 0.338533 0.338533 -0.027571 -0.027571 -0.027571 7 8 1 H -0.017554 0.338533 2 H -0.017553 0.338533 3 H -0.017553 0.338533 4 H 0.417382 -0.027571 5 H 0.417381 -0.027571 6 H 0.417381 -0.027571 7 B 3.582088 0.182974 8 N 0.182974 6.475570 Mulliken atomic charges: 1 1 H 0.302275 2 H 0.302274 3 H 0.302274 4 H -0.116949 5 H -0.116950 6 H -0.116950 7 B 0.035456 8 N -0.591431 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315393 8 N 0.315393 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 119.8877 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5646 Y= -0.0003 Z= 0.0000 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.0825 YY= -15.5736 ZZ= -15.5735 XY= -0.8056 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9940 YY= -0.4970 ZZ= -0.4970 XY= -0.8056 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.1403 YYY= -5.1738 ZZZ= 0.0003 XYY= -5.3876 XXY= -2.0390 XXZ= 0.0001 XZZ= -5.2709 YZZ= -3.8466 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -96.3573 YYYY= -35.3223 ZZZZ= -34.2846 XXXY= -1.4699 XXXZ= -0.0002 YYYX= -3.3815 YYYZ= 0.0000 ZZZX= -0.0002 ZZZY= 0.0001 XXYY= -21.3737 XXZZ= -21.0787 YYZZ= -12.2155 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.3098 N-N= 4.044273922728D+01 E-N=-2.729732215547D+02 KE= 8.236809689393D+01 1|1|UNPC-CHWS-LAP88|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|DB810|26-Jan-2013|0| |# opt=tight freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=grid=u ltrafine||BH3NH3 frequency||0,1|H,-1.2785840019,1.0953962808,-0.000037 1712|H,-1.2785120931,-0.3306411905,-0.823318521|H,-1.2785250665,-0.330 6053109,0.823306344|H,1.059489969,-1.0258716637,0.0000274109|H,1.05939 7761,0.7301808723,-1.0138824678|H,1.0593816319,0.7302247117,1.01386132 45|B,0.7545322117,0.1448269113,-0.0000003567|N,-0.9131834121,0.1447333 89,-0.0000135628||Version=EM64W-G09RevC.01|HF=-83.2246891|RMSD=3.944e- 009|RMSF=1.371e-006|Dipole=-2.1892743,-0.000119,-0.0000174|Quadrupole= 0.7390183,-0.3695391,-0.3694792,-0.5989271,0.0000349,-0.0000048|PG=C01 [X(B1H6N1)]||@ WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 26 20:28:12 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: F:\3rdyearlabs\NEWEST\3rdyearlabs\Frequency Analysis\BH3NH3_OPT_631GDP_DB810_freq.chk ---------------- BH3NH3 frequency ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-1.2785840019,1.0953962808,-0.0000371712 H,0,-1.2785120931,-0.3306411905,-0.823318521 H,0,-1.2785250665,-0.3306053109,0.823306344 H,0,1.059489969,-1.0258716637,0.0000274109 H,0,1.059397761,0.7301808723,-1.0138824678 H,0,1.0593816319,0.7302247117,1.0138613245 B,0,0.7545322117,0.1448269113,-0.0000003567 N,0,-0.9131834121,0.144733389,-0.0000135628 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0185 calculate D2E/DX2 analytically ! ! R2 R(2,8) 1.0185 calculate D2E/DX2 analytically ! ! R3 R(3,8) 1.0185 calculate D2E/DX2 analytically ! ! R4 R(4,7) 1.2098 calculate D2E/DX2 analytically ! ! R5 R(5,7) 1.2098 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.2098 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.6677 calculate D2E/DX2 analytically ! ! A1 A(4,7,5) 113.8739 calculate D2E/DX2 analytically ! ! A2 A(4,7,6) 113.8739 calculate D2E/DX2 analytically ! ! A3 A(4,7,8) 104.5974 calculate D2E/DX2 analytically ! ! A4 A(5,7,6) 113.874 calculate D2E/DX2 analytically ! ! A5 A(5,7,8) 104.5973 calculate D2E/DX2 analytically ! ! A6 A(6,7,8) 104.5973 calculate D2E/DX2 analytically ! ! A7 A(1,8,2) 107.8766 calculate D2E/DX2 analytically ! ! A8 A(1,8,3) 107.8766 calculate D2E/DX2 analytically ! ! A9 A(1,8,7) 111.0217 calculate D2E/DX2 analytically ! ! A10 A(2,8,3) 107.8765 calculate D2E/DX2 analytically ! ! A11 A(2,8,7) 111.0226 calculate D2E/DX2 analytically ! ! A12 A(3,8,7) 111.0226 calculate D2E/DX2 analytically ! ! D1 D(4,7,8,1) -180.0 calculate D2E/DX2 analytically ! ! D2 D(4,7,8,2) -60.0002 calculate D2E/DX2 analytically ! ! D3 D(4,7,8,3) 60.0002 calculate D2E/DX2 analytically ! ! D4 D(5,7,8,1) -60.0 calculate D2E/DX2 analytically ! ! D5 D(5,7,8,2) 59.9998 calculate D2E/DX2 analytically ! ! D6 D(5,7,8,3) -179.9998 calculate D2E/DX2 analytically ! ! D7 D(6,7,8,1) 60.0 calculate D2E/DX2 analytically ! ! D8 D(6,7,8,2) 179.9998 calculate D2E/DX2 analytically ! ! D9 D(6,7,8,3) -59.9998 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.278584 1.095396 -0.000037 2 1 0 -1.278512 -0.330641 -0.823319 3 1 0 -1.278525 -0.330605 0.823306 4 1 0 1.059490 -1.025872 0.000027 5 1 0 1.059398 0.730181 -1.013882 6 1 0 1.059382 0.730225 1.013861 7 5 0 0.754532 0.144827 0.000000 8 7 0 -0.913183 0.144733 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646625 0.000000 3 H 1.646625 1.646625 0.000000 4 H 3.156955 2.574393 2.574393 0.000000 5 H 2.574378 2.574389 3.156963 2.027741 0.000000 6 H 2.574378 3.156963 2.574389 2.027741 2.027744 7 B 2.244358 2.244369 2.244369 1.209766 1.209768 8 N 1.018468 1.018468 1.018468 2.293852 2.293852 6 7 8 6 H 0.000000 7 B 1.209768 0.000000 8 N 2.293852 1.667716 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4936055 17.5068420 17.5068381 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427392273 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the checkpoint file: F:\3rdyearlabs\NEWEST\3rdyearlabs\Frequency Analysis\BH3NH3_OPT_631GDP_DB810_freq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=2764848. SCF Done: E(RB3LYP) = -83.2246891062 A.U. after 1 cycles Convg = 0.8830D-09 -V/T = 2.0104 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=2498484. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5. 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 1.22D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.06D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.48D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.35D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.11D-07. Inverted reduced A of dimension 124 with in-core refinement. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78883 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88744 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76104 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18108 2.27051 2.27051 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72449 2.90679 2.90680 3.04080 3.16380 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418937 -0.021357 -0.021357 0.003405 -0.001442 -0.001442 2 H -0.021357 0.418937 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021357 -0.021357 0.418937 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766685 -0.020034 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020034 0.766687 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766687 7 B -0.017554 -0.017553 -0.017553 0.417382 0.417381 0.417381 8 N 0.338533 0.338533 0.338533 -0.027571 -0.027571 -0.027571 7 8 1 H -0.017554 0.338533 2 H -0.017553 0.338533 3 H -0.017553 0.338533 4 H 0.417382 -0.027571 5 H 0.417381 -0.027571 6 H 0.417381 -0.027571 7 B 3.582088 0.182974 8 N 0.182974 6.475570 Mulliken atomic charges: 1 1 H 0.302275 2 H 0.302274 3 H 0.302274 4 H -0.116949 5 H -0.116950 6 H -0.116950 7 B 0.035456 8 N -0.591431 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315393 8 N 0.315393 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.180659 2 H 0.180658 3 H 0.180658 4 H -0.235327 5 H -0.235330 6 H -0.235330 7 B 0.527375 8 N -0.363361 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 B -0.178613 8 N 0.178613 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 119.8877 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5646 Y= -0.0003 Z= 0.0000 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.0825 YY= -15.5736 ZZ= -15.5735 XY= -0.8056 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9940 YY= -0.4970 ZZ= -0.4970 XY= -0.8056 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.1403 YYY= -5.1738 ZZZ= 0.0003 XYY= -5.3876 XXY= -2.0390 XXZ= 0.0001 XZZ= -5.2709 YZZ= -3.8466 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -96.3573 YYYY= -35.3223 ZZZZ= -34.2846 XXXY= -1.4699 XXXZ= -0.0002 YYYX= -3.3815 YYYZ= 0.0000 ZZZX= -0.0002 ZZZY= 0.0001 XXYY= -21.3737 XXZZ= -21.0787 YYZZ= -12.2155 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.3098 N-N= 4.044273922728D+01 E-N=-2.729732218439D+02 KE= 8.236809697790D+01 Exact polarizability: 22.944 0.000 24.101 0.000 0.000 24.102 Approx polarizability: 26.332 0.000 31.232 0.000 0.000 31.232 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 --- -3.6746 -3.0944 -0.0010 -0.0007 0.0005 3.4507 Low frequencies --- 263.3378 632.9595 638.4305 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 -- 263.3378 632.9595 638.4305 Red. masses -- 1.0078 5.0023 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0130 3.5490 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.45 -0.36 0.00 0.00 0.59 0.17 0.00 2 1 0.00 -0.39 0.22 -0.36 0.00 0.00 -0.29 0.20 -0.02 3 1 0.00 0.39 0.22 -0.36 0.00 0.00 -0.29 0.20 0.02 4 1 0.00 0.00 -0.36 0.29 -0.03 0.00 0.46 0.11 0.00 5 1 0.00 0.32 0.18 0.29 0.02 -0.03 -0.23 0.14 0.02 6 1 0.00 -0.32 0.18 0.29 0.02 0.03 -0.23 0.14 -0.02 7 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.03 0.00 8 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.05 0.00 4 5 6 A A A Frequencies -- 638.4876 1069.1600 1069.1743 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5457 40.5041 40.5085 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.21 -0.45 -0.07 0.00 0.00 0.00 0.13 2 1 0.51 0.02 -0.18 0.22 -0.11 0.03 -0.39 -0.03 0.08 3 1 -0.51 -0.02 -0.18 0.22 -0.11 -0.03 0.39 0.03 0.08 4 1 0.00 0.00 -0.15 0.63 0.04 0.00 0.00 0.00 -0.17 5 1 -0.40 -0.02 -0.12 -0.31 0.14 0.06 -0.55 -0.06 -0.07 6 1 0.40 0.02 -0.12 -0.31 0.14 -0.06 0.55 0.06 -0.07 7 5 0.00 0.00 0.03 0.00 -0.14 0.00 0.00 0.00 0.14 8 7 0.00 0.00 0.05 0.00 0.11 0.00 0.00 0.00 -0.11 7 8 9 A A A Frequencies -- 1196.1897 1203.5465 1203.5486 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9580 3.4677 3.4690 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 2 1 -0.02 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.01 0.01 3 1 -0.02 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.01 -0.01 4 1 0.55 0.17 0.00 0.00 0.00 0.75 -0.28 -0.13 0.00 5 1 0.55 -0.09 0.15 -0.24 0.38 0.09 0.14 0.53 0.38 6 1 0.55 -0.09 -0.15 0.24 -0.38 0.09 0.14 0.53 -0.38 7 5 -0.11 0.00 0.00 0.00 0.00 -0.07 0.00 -0.07 0.00 8 7 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 10 11 12 A A A Frequencies -- 1328.7701 1676.0256 1676.0289 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2267 1.7470 1.7470 IR Inten -- 113.6426 27.5652 27.5670 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.21 0.00 -0.29 -0.15 0.00 0.00 0.00 0.75 2 1 0.53 -0.11 -0.18 0.14 0.52 -0.39 0.25 -0.39 0.08 3 1 0.53 -0.11 0.18 0.14 0.53 0.39 -0.25 0.39 0.07 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 5 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 6 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 8 7 -0.11 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 2471.9791 2532.0674 2532.0991 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2218 4.2219 IR Inten -- 67.2011 231.2507 231.2401 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 2 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 3 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 4 1 -0.15 0.56 0.00 0.00 0.00 -0.01 -0.22 0.78 0.00 5 1 -0.15 -0.28 0.48 -0.19 -0.35 0.58 0.11 0.18 -0.35 6 1 -0.15 -0.28 -0.48 0.19 0.35 0.58 0.11 0.18 0.34 7 5 0.04 0.00 0.00 0.00 0.00 -0.10 0.00 -0.10 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 -- 3464.1174 3581.1666 3581.1796 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2521 8.2521 IR Inten -- 2.5118 27.9592 27.9595 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.55 0.00 -0.28 0.76 0.00 0.00 0.00 -0.02 2 1 -0.18 -0.27 -0.47 0.14 0.18 0.34 0.25 0.34 0.57 3 1 -0.18 -0.27 0.47 0.14 0.18 -0.34 -0.25 -0.34 0.57 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.04 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 -0.08 ------------------- - 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 -- 24.55644 103.08776 103.08779 X 1.00000 -0.00001 -0.00006 Y 0.00006 -0.00432 0.99999 Z 0.00001 0.99999 0.00432 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52713 0.84019 0.84019 Rotational constants (GHZ): 73.49361 17.50684 17.50684 Zero-point vibrational energy 183975.3 (Joules/Mol) 43.97115 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.88 910.69 918.56 918.64 1538.28 (Kelvin) 1538.30 1721.05 1731.63 1731.64 1911.80 2411.42 2411.43 3556.62 3643.08 3643.12 4984.09 5152.49 5152.51 Zero-point correction= 0.070072 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074861 Thermal correction to Gibbs Free Energy= 0.046572 Sum of electronic and zero-point Energies= -83.154617 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.178118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.014 59.541 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.606 6.052 3.113 Vibration 1 0.670 1.740 1.640 Q Log10(Q) Ln(Q) Total Bot 0.378996D-21 -21.421366 -49.324517 Total V=0 0.645170D+11 10.809674 24.890194 Vib (Bot) 0.963285D-32 -32.016245 -73.720129 Vib (Bot) 1 0.736359D+00 -0.132910 -0.306037 Vib (V=0) 0.163981D+01 0.214794 0.494582 Vib (V=0) 1 0.139007D+01 0.143037 0.329354 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578277D+04 3.762136 8.662639 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001367 0.000000391 0.000000002 2 1 -0.000001269 -0.000000229 -0.000000443 3 1 -0.000001274 -0.000000231 0.000000447 4 1 0.000000120 -0.000001363 -0.000000002 5 1 0.000000514 0.000000545 -0.000001040 6 1 0.000000514 0.000000542 0.000001030 7 5 -0.000002475 -0.000000428 0.000000012 8 7 0.000005236 0.000000771 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005236 RMS 0.000001373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001388 RMS 0.000000743 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 --- 0.00171 0.03562 0.03562 0.04220 0.04220 Eigenvalues --- 0.08083 0.09029 0.09029 0.10269 0.15521 Eigenvalues --- 0.15521 0.19063 0.22180 0.22181 0.23118 Eigenvalues --- 0.44957 0.44957 0.45021 Angle between quadratic step and forces= 28.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28613 0.00000 0.00000 0.00001 0.00001 2.28613 R5 2.28613 0.00000 0.00000 0.00001 0.00001 2.28614 R6 2.28613 0.00000 0.00000 0.00001 0.00001 2.28614 R7 3.15153 0.00000 0.00000 -0.00002 -0.00002 3.15151 A1 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A2 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A3 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A4 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A5 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A6 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A7 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A8 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A9 1.93770 0.00000 0.00000 0.00002 0.00002 1.93771 A10 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A11 1.93771 0.00000 0.00000 0.00001 0.00001 1.93772 A12 1.93771 0.00000 0.00000 0.00001 0.00001 1.93772 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04719 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000019 0.000060 YES RMS Displacement 0.000006 0.000040 YES Predicted change in Energy=-6.490623D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,8) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,8) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,7) 1.2098 -DE/DX = 0.0 ! ! R5 R(5,7) 1.2098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.2098 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(4,7,5) 113.8739 -DE/DX = 0.0 ! ! A2 A(4,7,6) 113.8739 -DE/DX = 0.0 ! ! A3 A(4,7,8) 104.5974 -DE/DX = 0.0 ! ! A4 A(5,7,6) 113.874 -DE/DX = 0.0 ! ! A5 A(5,7,8) 104.5973 -DE/DX = 0.0 ! ! A6 A(6,7,8) 104.5973 -DE/DX = 0.0 ! ! A7 A(1,8,2) 107.8766 -DE/DX = 0.0 ! ! A8 A(1,8,3) 107.8766 -DE/DX = 0.0 ! ! A9 A(1,8,7) 111.0217 -DE/DX = 0.0 ! ! A10 A(2,8,3) 107.8765 -DE/DX = 0.0 ! ! A11 A(2,8,7) 111.0226 -DE/DX = 0.0 ! ! A12 A(3,8,7) 111.0226 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) 180.0 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -60.0002 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 60.0002 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -60.0 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 59.9998 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) 180.0002 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 60.0 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) -180.0002 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -59.9998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP88|Freq|RB3LYP|6-31G(d,p)|B1H6N1|DB810|26-Jan-2013|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Fre q||BH3NH3 frequency||0,1|H,-1.2785840019,1.0953962808,-0.0000371712|H, -1.2785120931,-0.3306411905,-0.823318521|H,-1.2785250665,-0.3306053109 ,0.823306344|H,1.059489969,-1.0258716637,0.0000274109|H,1.059397761,0. 7301808723,-1.0138824678|H,1.0593816319,0.7302247117,1.0138613245|B,0. 7545322117,0.1448269113,-0.0000003567|N,-0.9131834121,0.144733389,-0.0 000135628||Version=EM64W-G09RevC.01|HF=-83.2246891|RMSD=8.830e-010|RMS F=1.373e-006|ZeroPoint=0.0700725|Thermal=0.073917|Dipole=-2.1892743,-0 .000119,-0.0000174|DipoleDeriv=0.166165,0.0605097,-0.0000016,0.0372435 ,0.1719788,0.000001,-0.0000011,0.0000012,0.2038339,0.1661692,-0.030259 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File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 26 20:29:53 2013.