Entering Link 1 = C:\G09W\l1.exe PID= 2508. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 07-Dec-2009 ****************************************** %chk=C:\Documents and Settings\sb807\My Documents\2.Computational Lab-Mod2\Part 3 - Mini project\SB807_NH3BH3_OPT_6-31Gd__ECL_MP2.chk ------------------------------------ # opt mp2/6-31g(d) geom=connectivity ------------------------------------ 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; -------- Eclipsed -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.01334 -0.58505 -1.26209 H 0. 1.17011 -1.26209 H -1.01334 -0.58505 -1.26209 H 0. 0.94967 1.11454 H -0.82243 -0.47483 1.11454 H 0.82243 -0.47483 1.11454 B 0. 0. -0.95457 N 0. 0. 0.74507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2098 estimate D2E/DX2 ! ! R2 R(2,7) 1.2098 estimate D2E/DX2 ! ! R3 R(3,7) 1.2098 estimate D2E/DX2 ! ! R4 R(4,8) 1.019 estimate D2E/DX2 ! ! R5 R(5,8) 1.019 estimate D2E/DX2 ! ! R6 R(6,8) 1.019 estimate D2E/DX2 ! ! R7 R(7,8) 1.6996 estimate D2E/DX2 ! ! A1 A(1,7,2) 113.771 estimate D2E/DX2 ! ! A2 A(1,7,3) 113.771 estimate D2E/DX2 ! ! A3 A(1,7,8) 104.7255 estimate D2E/DX2 ! ! A4 A(2,7,3) 113.771 estimate D2E/DX2 ! ! A5 A(2,7,8) 104.7255 estimate D2E/DX2 ! ! A6 A(3,7,8) 104.7255 estimate D2E/DX2 ! ! A7 A(4,8,5) 107.6264 estimate D2E/DX2 ! ! A8 A(4,8,6) 107.6264 estimate D2E/DX2 ! ! A9 A(4,8,7) 111.2584 estimate D2E/DX2 ! ! A10 A(5,8,6) 107.6264 estimate D2E/DX2 ! ! A11 A(5,8,7) 111.2584 estimate D2E/DX2 ! ! A12 A(6,8,7) 111.2584 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 120.0 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -120.0 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 0.0 estimate D2E/DX2 ! ! D4 D(2,7,8,4) 0.0 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 120.0 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -120.0 estimate D2E/DX2 ! ! D7 D(3,7,8,4) -120.0 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 0.0 estimate D2E/DX2 ! ! D9 D(3,7,8,6) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 1.013343 -0.585054 -1.262095 2 1 0 0.000000 1.170108 -1.262095 3 1 0 -1.013343 -0.585054 -1.262095 4 1 0 0.000000 0.949666 1.114536 5 1 0 -0.822435 -0.474833 1.114536 6 1 0 0.822435 -0.474833 1.114536 7 5 0 0.000000 0.000000 -0.954565 8 7 0 0.000000 0.000000 0.745072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.026687 0.000000 3 H 2.026687 2.026687 0.000000 4 H 3.005097 2.386833 3.005097 0.000000 5 H 3.005097 3.005097 2.386833 1.644870 0.000000 6 H 2.386833 3.005097 3.005097 1.644870 1.644870 7 B 1.209846 1.209846 1.209846 2.276631 2.276631 8 N 2.323332 2.323332 2.323332 1.019004 1.019004 6 7 8 6 H 0.000000 7 B 2.276631 0.000000 8 N 1.019004 1.699637 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.013343 -0.585054 -1.262095 2 1 0 0.000000 1.170108 -1.262095 3 1 0 -1.013343 -0.585054 -1.262095 4 1 0 0.000000 0.949666 1.114536 5 1 0 -0.822435 -0.474833 1.114536 6 1 0 0.822435 -0.474833 1.114536 7 5 0 0.000000 0.000000 -0.954565 8 7 0 0.000000 0.000000 0.745072 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6020917 16.9582527 16.9582527 Standard basis: 6-31G(d) (6D, 7F) There are 30 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1033213135 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 30 12 NBsUse= 42 1.00D-06 NBFU= 30 12 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. 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=1252191. SCF Done: E(RHF) = -82.6081841363 A.U. after 11 cycles Convg = 0.1432D-08 -V/T = 2.0021 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 42 NBasis= 42 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 40 NOA= 7 NOB= 7 NVA= 33 NVB= 33 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 9 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9032023141D-02 E2= -0.2809468294D-01 alpha-beta T2 = 0.6749286300D-01 E2= -0.2054830125D+00 beta-beta T2 = 0.9032023141D-02 E2= -0.2809468294D-01 ANorm= 0.1041900624D+01 E2 = -0.2616723784D+00 EUMP2 = -0.82869856514641D+02 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=1228690. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.46D-03 Max=3.50D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.50D-03 Max=1.03D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.68D-04 Max=2.57D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.17D-04 Max=7.09D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.58D-05 Max=7.23D-05 LinEq1: Iter= 5 NonCon= 1 RMS=3.10D-06 Max=2.08D-05 LinEq1: Iter= 6 NonCon= 1 RMS=3.45D-07 Max=1.89D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.58D-08 Max=2.54D-07 LinEq1: Iter= 8 NonCon= 1 RMS=3.62D-09 Max=2.70D-08 LinEq1: Iter= 9 NonCon= 1 RMS=4.19D-10 Max=2.74D-09 LinEq1: Iter= 10 NonCon= 0 RMS=3.92D-11 Max=2.79D-10 Linear equations converged to 1.000D-10 1.000D-09 after 10 iterations. 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. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.64441 -7.52263 -1.24053 -0.72040 -0.72040 Alpha occ. eigenvalues -- -0.69930 -0.50537 -0.40834 -0.40834 Alpha virt. eigenvalues -- 0.16835 0.25093 0.25093 0.33625 0.36891 Alpha virt. eigenvalues -- 0.36891 0.40071 0.64831 0.64831 0.70010 Alpha virt. eigenvalues -- 0.89168 0.90774 0.90774 1.02423 1.14112 Alpha virt. eigenvalues -- 1.14112 1.15285 1.20248 1.20248 1.26547 Alpha virt. eigenvalues -- 1.54280 1.54280 1.71395 1.96856 2.10893 Alpha virt. eigenvalues -- 2.10893 2.15286 2.15286 2.68401 2.68401 Alpha virt. eigenvalues -- 2.69417 3.91854 4.19539 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.773779 -0.023686 -0.023686 0.001339 0.001339 -0.002891 2 H -0.023686 0.773779 -0.023686 -0.002891 0.001339 0.001339 3 H -0.023686 -0.023686 0.773779 0.001339 -0.002891 0.001339 4 H 0.001339 -0.002891 0.001339 0.317797 -0.015019 -0.015019 5 H 0.001339 0.001339 -0.002891 -0.015019 0.317797 -0.015019 6 H -0.002891 0.001339 0.001339 -0.015019 -0.015019 0.317797 7 B 0.426680 0.426680 0.426680 -0.007891 -0.007891 -0.007891 8 N -0.028963 -0.028963 -0.028963 0.317518 0.317518 0.317518 7 8 1 H 0.426680 -0.028963 2 H 0.426680 -0.028963 3 H 0.426680 -0.028963 4 H -0.007891 0.317518 5 H -0.007891 0.317518 6 H -0.007891 0.317518 7 B 3.553133 0.072969 8 N 0.072969 7.015643 Mulliken atomic charges: 1 1 H -0.123911 2 H -0.123911 3 H -0.123911 4 H 0.402826 5 H 0.402826 6 H 0.402826 7 B 0.117529 8 N -0.954276 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.254202 8 N 0.254202 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 120.6877 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.6780 Tot= 5.6780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.9046 YY= -15.9046 ZZ= -16.3950 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1635 YY= 0.1635 ZZ= -0.3269 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.4634 ZZZ= 19.1332 XYY= 0.0000 XXY= -0.4634 XXZ= 8.8554 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.8554 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.9881 YYYY= -34.9881 ZZZZ= -110.9019 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 2.1255 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.6627 XXZZ= -24.6141 YYZZ= -24.6141 XXYZ= -2.1255 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.010332131348D+01 E-N=-2.721192059380D+02 KE= 8.243564354779D+01 Symmetry A' KE= 7.834778491729D+01 Symmetry A" KE= 4.087858630498D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000515801 0.000297798 0.000320868 2 1 0.000000000 -0.000595595 0.000320868 3 1 0.000515801 0.000297798 0.000320868 4 1 0.000000000 -0.000010036 -0.000181209 5 1 0.000008692 0.000005018 -0.000181209 6 1 -0.000008692 0.000005018 -0.000181209 7 5 0.000000000 0.000000000 0.001092959 8 7 0.000000000 0.000000000 -0.001511937 ------------------------------------------------------------------- Cartesian Forces: Max 0.001511937 RMS 0.000454258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002055564 RMS 0.000459899 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. Eigenvalues --- 0.00230 0.05384 0.05384 0.06580 0.06580 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18024 0.23960 0.23960 0.23960 Eigenvalues --- 0.44497 0.44497 0.444971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.12874267D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00424665 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000065 ClnCor: largest displacement from symmetrization is 3.86D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28628 -0.00066 0.00000 -0.00274 -0.00274 2.28353 R2 2.28628 -0.00066 0.00000 -0.00274 -0.00274 2.28353 R3 2.28628 -0.00066 0.00000 -0.00274 -0.00274 2.28353 R4 1.92564 -0.00008 0.00000 -0.00017 -0.00017 1.92547 R5 1.92564 -0.00008 0.00000 -0.00017 -0.00017 1.92547 R6 1.92564 -0.00008 0.00000 -0.00017 -0.00017 1.92547 R7 3.21185 -0.00206 0.00000 -0.01140 -0.01140 3.20045 A1 1.98568 0.00018 0.00000 0.00111 0.00111 1.98679 A2 1.98568 0.00018 0.00000 0.00111 0.00111 1.98679 A3 1.82781 -0.00022 0.00000 -0.00138 -0.00138 1.82643 A4 1.98568 0.00018 0.00000 0.00111 0.00111 1.98679 A5 1.82781 -0.00022 0.00000 -0.00138 -0.00138 1.82643 A6 1.82781 -0.00022 0.00000 -0.00138 -0.00138 1.82643 A7 1.87844 0.00016 0.00000 0.00099 0.00099 1.87943 A8 1.87844 0.00016 0.00000 0.00099 0.00099 1.87943 A9 1.94182 -0.00015 0.00000 -0.00093 -0.00093 1.94089 A10 1.87844 0.00016 0.00000 0.00099 0.00099 1.87943 A11 1.94182 -0.00015 0.00000 -0.00093 -0.00093 1.94089 A12 1.94182 -0.00015 0.00000 -0.00093 -0.00093 1.94089 D1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D6 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D7 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.002056 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.008691 0.001800 NO RMS Displacement 0.004247 0.001200 NO Predicted change in Energy=-1.564371D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.012493 -0.584563 -1.257496 2 1 0 0.000000 1.169126 -1.257496 3 1 0 -1.012493 -0.584563 -1.257496 4 1 0 0.000000 0.949927 1.110203 5 1 0 -0.822661 -0.474964 1.110203 6 1 0 0.822661 -0.474964 1.110203 7 5 0 0.000000 0.000000 -0.951946 8 7 0 0.000000 0.000000 0.741657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.024985 0.000000 3 H 2.024985 2.024985 0.000000 4 H 2.997632 2.377823 2.997632 0.000000 5 H 2.997632 2.997632 2.377823 1.645322 0.000000 6 H 2.377823 2.997632 2.997632 1.645322 1.645322 7 B 1.208394 1.208394 1.208394 2.270423 2.270423 8 N 2.315916 2.315916 2.315916 1.018915 1.018915 6 7 8 6 H 0.000000 7 B 2.270423 0.000000 8 N 1.018915 1.693603 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.012493 -0.584563 -1.256940 2 1 0 0.000000 1.169126 -1.256940 3 1 0 -1.012493 -0.584563 -1.256940 4 1 0 0.000000 0.949927 1.110759 5 1 0 -0.822661 -0.474964 1.110759 6 1 0 0.822661 -0.474964 1.110759 7 5 0 0.000000 0.000000 -0.951390 8 7 0 0.000000 0.000000 0.742213 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6605326 17.0691401 17.0691401 Standard basis: 6-31G(d) (6D, 7F) There are 30 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1813797499 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 30 12 NBsUse= 42 1.00D-06 NBFU= 30 12 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. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) 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=1252191. SCF Done: E(RHF) = -82.6081440749 A.U. after 8 cycles Convg = 0.2148D-08 -V/T = 2.0020 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 42 NBasis= 42 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 40 NOA= 7 NOB= 7 NVA= 33 NVB= 33 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 9 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9035032704D-02 E2= -0.2811931177D-01 alpha-beta T2 = 0.6743656140D-01 E2= -0.2054901637D+00 beta-beta T2 = 0.9035032704D-02 E2= -0.2811931177D-01 ANorm= 0.1041876493D+01 E2 = -0.2617287872D+00 EUMP2 = -0.82869872862112D+02 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=1228690. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.45D-03 Max=3.50D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.50D-03 Max=1.02D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.67D-04 Max=2.56D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.17D-04 Max=6.98D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.57D-05 Max=7.21D-05 LinEq1: Iter= 5 NonCon= 1 RMS=3.09D-06 Max=2.10D-05 LinEq1: Iter= 6 NonCon= 1 RMS=3.45D-07 Max=1.88D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.56D-08 Max=2.53D-07 LinEq1: Iter= 8 NonCon= 1 RMS=3.59D-09 Max=2.67D-08 LinEq1: Iter= 9 NonCon= 1 RMS=4.17D-10 Max=2.77D-09 LinEq1: Iter= 10 NonCon= 0 RMS=3.92D-11 Max=2.80D-10 Linear equations converged to 1.000D-10 1.000D-09 after 10 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000330 0.000000190 -0.000222886 2 1 0.000000000 -0.000000381 -0.000222886 3 1 0.000000330 0.000000190 -0.000222886 4 1 0.000000000 -0.000048440 0.000035016 5 1 0.000041951 0.000024220 0.000035016 6 1 -0.000041951 0.000024220 0.000035016 7 5 0.000000000 0.000000000 0.001022882 8 7 0.000000000 0.000000000 -0.000459271 ------------------------------------------------------------------- Cartesian Forces: Max 0.001022882 RMS 0.000242982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000354223 RMS 0.000145671 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= -1.63D-05 DEPred=-1.56D-05 R= 1.04D+00 SS= 1.41D+00 RLast= 1.29D-02 DXNew= 5.0454D-01 3.8843D-02 Trust test= 1.04D+00 RLast= 1.29D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00230 0.05394 0.05394 0.06594 0.06594 Eigenvalues --- 0.12336 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16040 0.20250 0.23960 0.23960 0.26478 Eigenvalues --- 0.44469 0.44497 0.444971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.50479504D-06. DIIS coeffs: 1.04287 -0.04287 Iteration 1 RMS(Cart)= 0.00074736 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 ClnCor: largest displacement from symmetrization is 4.99D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28353 0.00006 -0.00012 0.00002 -0.00009 2.28344 R2 2.28353 0.00006 -0.00012 0.00002 -0.00009 2.28344 R3 2.28353 0.00006 -0.00012 0.00002 -0.00009 2.28344 R4 1.92547 -0.00003 -0.00001 -0.00009 -0.00010 1.92537 R5 1.92547 -0.00003 -0.00001 -0.00009 -0.00010 1.92537 R6 1.92547 -0.00003 -0.00001 -0.00009 -0.00010 1.92537 R7 3.20045 -0.00035 -0.00049 -0.00296 -0.00345 3.19699 A1 1.98679 -0.00024 0.00005 -0.00148 -0.00143 1.98535 A2 1.98679 -0.00024 0.00005 -0.00148 -0.00143 1.98535 A3 1.82643 0.00030 -0.00006 0.00184 0.00178 1.82821 A4 1.98679 -0.00024 0.00005 -0.00148 -0.00143 1.98535 A5 1.82643 0.00030 -0.00006 0.00184 0.00178 1.82821 A6 1.82643 0.00030 -0.00006 0.00184 0.00178 1.82821 A7 1.87943 -0.00005 0.00004 -0.00023 -0.00019 1.87924 A8 1.87943 -0.00005 0.00004 -0.00023 -0.00019 1.87924 A9 1.94089 0.00005 -0.00004 0.00022 0.00018 1.94107 A10 1.87943 -0.00005 0.00004 -0.00023 -0.00019 1.87924 A11 1.94089 0.00005 -0.00004 0.00022 0.00018 1.94107 A12 1.94089 0.00005 -0.00004 0.00022 0.00018 1.94107 D1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D6 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D7 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000146 0.000300 YES Maximum Displacement 0.003085 0.001800 NO RMS Displacement 0.000748 0.001200 YES Predicted change in Energy=-1.952786D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.011978 -0.584266 -1.257933 2 1 0 0.000000 1.168531 -1.257933 3 1 0 -1.011978 -0.584266 -1.257933 4 1 0 0.000000 0.949813 1.110161 5 1 0 -0.822562 -0.474906 1.110161 6 1 0 0.822562 -0.474906 1.110161 7 5 0 0.000000 0.000000 -0.950314 8 7 0 0.000000 0.000000 0.741462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.023956 0.000000 3 H 2.023956 2.023956 0.000000 4 H 2.997560 2.378174 2.997560 0.000000 5 H 2.997560 2.997560 2.378174 1.645124 0.000000 6 H 2.378174 2.997560 2.997560 1.645124 1.645124 7 B 1.208344 1.208344 1.208344 2.268854 2.268854 8 N 2.315825 2.315825 2.315825 1.018864 1.018864 6 7 8 6 H 0.000000 7 B 2.268854 0.000000 8 N 1.018864 1.691775 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.011978 -0.584266 -1.257675 2 1 0 0.000000 1.168531 -1.257675 3 1 0 -1.011978 -0.584266 -1.257675 4 1 0 0.000000 0.949813 1.110420 5 1 0 -0.822562 -0.474906 1.110420 6 1 0 0.822562 -0.474906 1.110420 7 5 0 0.000000 0.000000 -0.950055 8 7 0 0.000000 0.000000 0.741720 --------------------------------------------------------------------- Rotational constants (GHZ): 73.7127373 17.0905790 17.0905790 Standard basis: 6-31G(d) (6D, 7F) There are 30 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1970574553 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 30 12 NBsUse= 42 1.00D-06 NBFU= 30 12 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. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) 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=1252191. SCF Done: E(RHF) = -82.6081361492 A.U. after 7 cycles Convg = 0.6109D-08 -V/T = 2.0020 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 42 NBasis= 42 NAE= 9 NBE= 9 NFC= 2 NFV= 0 NROrb= 40 NOA= 7 NOB= 7 NVA= 33 NVB= 33 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 3 to 9 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9035206532D-02 E2= -0.2812445326D-01 alpha-beta T2 = 0.6742464957D-01 E2= -0.2054904045D+00 beta-beta T2 = 0.9035206532D-02 E2= -0.2812445326D-01 ANorm= 0.1041870943D+01 E2 = -0.2617393110D+00 EUMP2 = -0.82869875460257D+02 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=1228690. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.45D-03 Max=3.48D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.50D-03 Max=1.02D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.67D-04 Max=2.56D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.17D-04 Max=6.95D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.57D-05 Max=7.19D-05 LinEq1: Iter= 5 NonCon= 1 RMS=3.08D-06 Max=2.09D-05 LinEq1: Iter= 6 NonCon= 1 RMS=3.44D-07 Max=1.88D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.55D-08 Max=2.52D-07 LinEq1: Iter= 8 NonCon= 1 RMS=3.56D-09 Max=2.65D-08 LinEq1: Iter= 9 NonCon= 1 RMS=4.13D-10 Max=2.76D-09 LinEq1: Iter= 10 NonCon= 0 RMS=3.89D-11 Max=2.79D-10 Linear equations converged to 1.000D-10 1.000D-09 after 10 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000073847 -0.000042635 -0.000090936 2 1 0.000000000 0.000085271 -0.000090936 3 1 -0.000073847 -0.000042635 -0.000090936 4 1 0.000000000 0.000012819 0.000042252 5 1 -0.000011101 -0.000006409 0.000042252 6 1 0.000011101 -0.000006409 0.000042252 7 5 0.000000000 0.000000000 0.000412986 8 7 0.000000000 0.000000000 -0.000266933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412986 RMS 0.000110732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000140178 RMS 0.000060712 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= -2.60D-06 DEPred=-1.95D-06 R= 1.33D+00 SS= 1.41D+00 RLast= 5.28D-03 DXNew= 5.0454D-01 1.5840D-02 Trust test= 1.33D+00 RLast= 5.28D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00230 0.05392 0.05392 0.06576 0.06576 Eigenvalues --- 0.08487 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16125 0.20223 0.23960 0.23960 0.26723 Eigenvalues --- 0.44497 0.44497 0.448521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.93901776D-07. DIIS coeffs: 1.50249 -0.52122 0.01873 Iteration 1 RMS(Cart)= 0.00035086 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000079 ClnCor: largest displacement from symmetrization is 3.78D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28344 0.00011 0.00000 0.00046 0.00047 2.28391 R2 2.28344 0.00011 0.00000 0.00046 0.00047 2.28391 R3 2.28344 0.00011 0.00000 0.00046 0.00047 2.28391 R4 1.92537 0.00003 -0.00005 0.00012 0.00007 1.92545 R5 1.92537 0.00003 -0.00005 0.00012 0.00007 1.92545 R6 1.92537 0.00003 -0.00005 0.00012 0.00007 1.92545 R7 3.19699 -0.00014 -0.00152 -0.00061 -0.00214 3.19486 A1 1.98535 -0.00007 -0.00074 0.00004 -0.00070 1.98465 A2 1.98535 -0.00007 -0.00074 0.00004 -0.00070 1.98465 A3 1.82821 0.00009 0.00092 -0.00005 0.00087 1.82908 A4 1.98535 -0.00007 -0.00074 0.00004 -0.00070 1.98465 A5 1.82821 0.00009 0.00092 -0.00005 0.00087 1.82908 A6 1.82821 0.00009 0.00092 -0.00005 0.00087 1.82908 A7 1.87924 -0.00003 -0.00012 -0.00014 -0.00026 1.87898 A8 1.87924 -0.00003 -0.00012 -0.00014 -0.00026 1.87898 A9 1.94107 0.00003 0.00011 0.00013 0.00024 1.94131 A10 1.87924 -0.00003 -0.00012 -0.00014 -0.00026 1.87898 A11 1.94107 0.00003 0.00011 0.00013 0.00024 1.94131 A12 1.94107 0.00003 0.00011 0.00013 0.00024 1.94131 D1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D6 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D7 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.001659 0.001800 YES RMS Displacement 0.000351 0.001200 YES Predicted change in Energy=-4.463941D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2083 -DE/DX = 0.0001 ! ! R2 R(2,7) 1.2083 -DE/DX = 0.0001 ! ! R3 R(3,7) 1.2083 -DE/DX = 0.0001 ! ! R4 R(4,8) 1.0189 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0189 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0189 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6918 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 113.7523 -DE/DX = -0.0001 ! ! A2 A(1,7,3) 113.7523 -DE/DX = -0.0001 ! ! A3 A(1,7,8) 104.7487 -DE/DX = 0.0001 ! ! A4 A(2,7,3) 113.7523 -DE/DX = -0.0001 ! ! A5 A(2,7,8) 104.7487 -DE/DX = 0.0001 ! ! A6 A(3,7,8) 104.7487 -DE/DX = 0.0001 ! ! A7 A(4,8,5) 107.6723 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.6723 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.2153 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.6723 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.2153 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.2153 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 120.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -120.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 0.0 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) 0.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 120.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -120.0 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) -120.0 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 0.0 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.011978 -0.584266 -1.257933 2 1 0 0.000000 1.168531 -1.257933 3 1 0 -1.011978 -0.584266 -1.257933 4 1 0 0.000000 0.949813 1.110161 5 1 0 -0.822562 -0.474906 1.110161 6 1 0 0.822562 -0.474906 1.110161 7 5 0 0.000000 0.000000 -0.950314 8 7 0 0.000000 0.000000 0.741462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.023956 0.000000 3 H 2.023956 2.023956 0.000000 4 H 2.997560 2.378174 2.997560 0.000000 5 H 2.997560 2.997560 2.378174 1.645124 0.000000 6 H 2.378174 2.997560 2.997560 1.645124 1.645124 7 B 1.208344 1.208344 1.208344 2.268854 2.268854 8 N 2.315825 2.315825 2.315825 1.018864 1.018864 6 7 8 6 H 0.000000 7 B 2.268854 0.000000 8 N 1.018864 1.691775 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.011978 -0.584266 -1.257675 2 1 0 0.000000 1.168531 -1.257675 3 1 0 -1.011978 -0.584266 -1.257675 4 1 0 0.000000 0.949813 1.110420 5 1 0 -0.822562 -0.474906 1.110420 6 1 0 0.822562 -0.474906 1.110420 7 5 0 0.000000 0.000000 -0.950055 8 7 0 0.000000 0.000000 0.741720 --------------------------------------------------------------------- Rotational constants (GHZ): 73.7127373 17.0905790 17.0905790 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.64468 -7.52126 -1.24144 -0.72119 -0.72119 Alpha occ. eigenvalues -- -0.70054 -0.50561 -0.40812 -0.40812 Alpha virt. eigenvalues -- 0.16839 0.25057 0.25057 0.33785 0.36939 Alpha virt. eigenvalues -- 0.36939 0.40207 0.64851 0.64851 0.70086 Alpha virt. eigenvalues -- 0.89103 0.90817 0.90817 1.02468 1.14071 Alpha virt. eigenvalues -- 1.14071 1.15274 1.20329 1.20329 1.26787 Alpha virt. eigenvalues -- 1.54179 1.54179 1.71727 1.97382 2.11413 Alpha virt. eigenvalues -- 2.11413 2.15514 2.15514 2.68435 2.68435 Alpha virt. eigenvalues -- 2.69916 3.92040 4.19629 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.774304 -0.023652 -0.023652 0.001379 0.001379 -0.003020 2 H -0.023652 0.774304 -0.023652 -0.003020 0.001379 0.001379 3 H -0.023652 -0.023652 0.774304 0.001379 -0.003020 0.001379 4 H 0.001379 -0.003020 0.001379 0.317456 -0.014966 -0.014966 5 H 0.001379 0.001379 -0.003020 -0.014966 0.317456 -0.014966 6 H -0.003020 0.001379 0.001379 -0.014966 -0.014966 0.317456 7 B 0.427121 0.427121 0.427121 -0.008074 -0.008074 -0.008074 8 N -0.029469 -0.029469 -0.029469 0.317616 0.317616 0.317616 7 8 1 H 0.427121 -0.029469 2 H 0.427121 -0.029469 3 H 0.427121 -0.029469 4 H -0.008074 0.317616 5 H -0.008074 0.317616 6 H -0.008074 0.317616 7 B 3.553605 0.074103 8 N 0.074103 7.013034 Mulliken atomic charges: 1 1 H -0.124388 2 H -0.124388 3 H -0.124388 4 H 0.403197 5 H 0.403197 6 H 0.403197 7 B 0.115150 8 N -0.951577 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.258014 8 N 0.258014 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 120.1527 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.6887 Tot= 5.6887 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.8937 YY= -15.8937 ZZ= -16.4125 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1730 YY= 0.1730 ZZ= -0.3459 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.4630 ZZZ= 19.0612 XYY= 0.0000 XXY= -0.4630 XXZ= 8.8390 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.8390 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.9323 YYYY= -34.9323 ZZZZ= -110.1623 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 2.1243 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.6441 XXZZ= -24.4837 YYZZ= -24.4837 XXYZ= -2.1243 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.019705745532D+01 E-N=-2.723134308802D+02 KE= 8.244735550532D+01 Symmetry A' KE= 7.835660042315D+01 Symmetry A" KE= 4.090755082179D+00 1|1|UNPC-CH-LAPTOP-14|FOpt|RMP2-FC|6-31G(d)|B1H6N1|SB807|07-Dec-2009|0 ||# opt mp2/6-31g(d) geom=connectivity||Eclipsed||0,1|H,1.0119777603,- 0.5842656367,-1.2579334561|H,0.0000000028,1.1685312651,-1.2579334561|H ,-1.0119777631,-0.5842656318,-1.2579334561|H,0.0000000023,0.9498126826 ,1.1101610817|H,-0.8225619141,-0.474906341,1.1101610817|H,0.8225619118 ,-0.474906345,1.1101610817|B,0.,-0.0000000011,-0.9503135747|N,0.,-0.00 00000011,0.7414617874||Version=IA32W-G09RevA.02|State=1-A1|HF=-82.6081 361|MP2=-82.8698755|RMSD=6.109e-009|RMSF=1.107e-004|Dipole=0.,0.,2.246 6371|PG=C03V [C3(B1N1),3SGV(H2)]||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 15:25:30 2009.