Entering Link 1 = C:\G09W\l1.exe PID= 3396. 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__STA_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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0.58629 1.01536 -1.24186 H 0.58618 -1.01542 -1.24186 H -1.17247 0.00006 -1.24186 H -0.47584 -0.82395 1.09947 H 0.95148 -0.00012 1.09947 H -0.47564 0.82407 1.09947 B 0. 0. -0.93804 N 0. 0. 0.73105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2112 estimate D2E/DX2 ! ! R2 R(2,7) 1.2112 estimate D2E/DX2 ! ! R3 R(3,7) 1.2112 estimate D2E/DX2 ! ! R4 R(4,8) 1.0203 estimate D2E/DX2 ! ! R5 R(5,8) 1.0203 estimate D2E/DX2 ! ! R6 R(6,8) 1.0203 estimate D2E/DX2 ! ! R7 R(7,8) 1.6691 estimate D2E/DX2 ! ! A1 A(1,7,2) 113.9299 estimate D2E/DX2 ! ! A2 A(1,7,3) 113.9299 estimate D2E/DX2 ! ! A3 A(1,7,8) 104.5272 estimate D2E/DX2 ! ! A4 A(2,7,3) 113.9299 estimate D2E/DX2 ! ! A5 A(2,7,8) 104.5272 estimate D2E/DX2 ! ! A6 A(3,7,8) 104.5272 estimate D2E/DX2 ! ! A7 A(4,8,5) 107.7242 estimate D2E/DX2 ! ! A8 A(4,8,6) 107.7242 estimate D2E/DX2 ! ! A9 A(4,8,7) 111.1663 estimate D2E/DX2 ! ! A10 A(5,8,6) 107.7242 estimate D2E/DX2 ! ! A11 A(5,8,7) 111.1663 estimate D2E/DX2 ! ! A12 A(6,8,7) 111.1663 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.996 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.004 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.996 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.004 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.996 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.996 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.996 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 179.996 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.004 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 0.586286 1.015357 -1.241855 2 1 0 0.586182 -1.015417 -1.241855 3 1 0 -1.172468 0.000060 -1.241855 4 1 0 -0.475841 -0.823952 1.099466 5 1 0 0.951484 -0.000115 1.099466 6 1 0 -0.475643 0.824067 1.099466 7 5 0 0.000000 0.000000 -0.938040 8 7 0 0.000000 0.000000 0.731053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.030774 0.000000 3 H 2.030774 2.030774 0.000000 4 H 3.161164 2.578049 2.577997 0.000000 5 H 2.578049 2.577997 3.161164 1.648018 0.000000 6 H 2.577997 3.161164 2.578049 1.648019 1.648019 7 B 1.211191 1.211191 1.211191 2.248722 2.248722 8 N 2.295005 2.295005 2.295005 1.020318 1.020319 6 7 8 6 H 0.000000 7 B 2.248723 0.000000 8 N 1.020319 1.669093 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.015357 -0.586286 -1.241855 2 1 0 -1.015417 -0.586182 -1.241855 3 1 0 0.000060 1.172468 -1.241855 4 1 0 -0.823952 0.475841 1.099466 5 1 0 -0.000114 -0.951484 1.099466 6 1 0 0.824066 0.475643 1.099466 7 5 0 0.000000 0.000000 -0.938040 8 7 0 0.000000 0.000000 0.731053 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3120634 17.4709708 17.4709708 Standard basis: 6-31G(d) (6D, 7F) There are 42 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 40.3923948901 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= 42 NBsUse= 42 1.00D-06 NBFU= 42 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 (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) The electronic state of the initial guess is 1-A. 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=1252140. SCF Done: E(RHF) = -82.6110715854 A.U. after 11 cycles Convg = 0.1350D-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 = 0.9101077937D-02 E2= -0.2826367771D-01 alpha-beta T2 = 0.6751007520D-01 E2= -0.2056759062D+00 beta-beta T2 = 0.9101077937D-02 E2= -0.2826367771D-01 ANorm= 0.1041975159D+01 E2 = -0.2622032616D+00 EUMP2 = -0.82873274847038D+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=1228627. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.45D-03 Max=3.51D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.51D-03 Max=9.35D-03 LinEq1: Iter= 2 NonCon= 1 RMS=3.63D-04 Max=2.20D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.17D-04 Max=7.26D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.69D-05 Max=7.37D-05 LinEq1: Iter= 5 NonCon= 1 RMS=3.15D-06 Max=2.29D-05 LinEq1: Iter= 6 NonCon= 1 RMS=3.38D-07 Max=2.17D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.73D-08 Max=2.70D-07 LinEq1: Iter= 8 NonCon= 1 RMS=3.67D-09 Max=2.92D-08 LinEq1: Iter= 9 NonCon= 1 RMS=4.28D-10 Max=1.88D-09 LinEq1: Iter= 10 NonCon= 0 RMS=3.97D-11 Max=2.87D-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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -15.64749 -7.52110 -1.24349 -0.72240 -0.72240 Alpha occ. eigenvalues -- -0.70438 -0.50533 -0.40849 -0.40849 Alpha virt. eigenvalues -- 0.16800 0.25582 0.25582 0.33826 0.36249 Alpha virt. eigenvalues -- 0.36249 0.40476 0.65142 0.65142 0.70214 Alpha virt. eigenvalues -- 0.87763 0.87763 0.88712 1.04387 1.13151 Alpha virt. eigenvalues -- 1.13151 1.15637 1.22595 1.22595 1.26695 Alpha virt. eigenvalues -- 1.56321 1.56321 1.69988 1.98047 2.06570 Alpha virt. eigenvalues -- 2.06570 2.20227 2.20227 2.66768 2.66768 Alpha virt. eigenvalues -- 2.71733 3.92625 4.17769 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.776510 -0.023239 -0.023239 0.002593 -0.001846 -0.001847 2 H -0.023239 0.776510 -0.023239 -0.001846 -0.001847 0.002593 3 H -0.023239 -0.023239 0.776510 -0.001847 0.002593 -0.001846 4 H 0.002593 -0.001846 -0.001847 0.327304 -0.016630 -0.016630 5 H -0.001846 -0.001847 0.002593 -0.016630 0.327304 -0.016630 6 H -0.001847 0.002593 -0.001846 -0.016630 -0.016630 0.327304 7 B 0.425902 0.425902 0.425902 -0.009962 -0.009962 -0.009962 8 N -0.030519 -0.030519 -0.030519 0.317348 0.317348 0.317348 7 8 1 H 0.425902 -0.030519 2 H 0.425902 -0.030519 3 H 0.425902 -0.030519 4 H -0.009962 0.317348 5 H -0.009962 0.317348 6 H -0.009962 0.317348 7 B 3.545884 0.103235 8 N 0.103235 6.965402 Mulliken atomic charges: 1 1 H -0.124316 2 H -0.124316 3 H -0.124316 4 H 0.399671 5 H 0.399671 6 H 0.399671 7 B 0.103063 8 N -0.929126 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.269887 8 N 0.269887 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 118.8606 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.6496 Tot= 5.6496 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.9248 YY= -15.9248 ZZ= -16.4255 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1669 YY= 0.1669 ZZ= -0.3338 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= -1.9148 ZZZ= 18.7583 XYY= -0.0005 XXY= 1.9148 XXZ= 8.7322 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.7322 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -35.1732 YYYY= -35.1732 ZZZZ= -108.1002 XXXY= 0.0000 XXXZ= 0.0004 YYYX= 0.0000 YYYZ= -0.5845 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.7244 XXZZ= -24.1870 YYZZ= -24.1870 XXYZ= 0.5845 YYXZ= -0.0004 ZZXY= 0.0000 N-N= 4.039239489011D+01 E-N=-2.726789715979D+02 KE= 8.243920070332D+01 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 -0.000342695 -0.000593824 0.000323472 2 1 -0.000342920 0.000593695 0.000323472 3 1 0.000685614 0.000000130 0.000323472 4 1 0.000068800 0.000118725 -0.000360518 5 1 -0.000137219 0.000000220 -0.000360518 6 1 0.000068419 -0.000118945 -0.000360518 7 5 0.000000000 0.000000000 0.000473149 8 7 0.000000000 0.000000000 -0.000362010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000685614 RMS 0.000324386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001443565 RMS 0.000404039 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 0.05401 0.05401 0.06615 0.06615 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19574 0.23866 0.23866 0.23866 Eigenvalues --- 0.44287 0.44287 0.442871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.19637053D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00348167 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 ClnCor: largest displacement from symmetrization is 3.67D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28882 -0.00074 0.00000 -0.00312 -0.00312 2.28570 R2 2.28882 -0.00074 0.00000 -0.00312 -0.00312 2.28570 R3 2.28882 -0.00074 0.00000 -0.00312 -0.00312 2.28570 R4 1.92812 -0.00026 0.00000 -0.00058 -0.00058 1.92754 R5 1.92812 -0.00026 0.00000 -0.00058 -0.00058 1.92754 R6 1.92812 -0.00026 0.00000 -0.00058 -0.00058 1.92754 R7 3.15413 -0.00144 0.00000 -0.00737 -0.00737 3.14675 A1 1.98845 0.00016 0.00000 0.00098 0.00098 1.98944 A2 1.98845 0.00016 0.00000 0.00098 0.00098 1.98944 A3 1.82434 -0.00020 0.00000 -0.00123 -0.00124 1.82311 A4 1.98845 0.00016 0.00000 0.00098 0.00098 1.98944 A5 1.82434 -0.00020 0.00000 -0.00123 -0.00124 1.82311 A6 1.82434 -0.00020 0.00000 -0.00123 -0.00124 1.82311 A7 1.88014 0.00028 0.00000 0.00172 0.00172 1.88186 A8 1.88014 0.00028 0.00000 0.00172 0.00172 1.88186 A9 1.94022 -0.00026 0.00000 -0.00163 -0.00163 1.93859 A10 1.88014 0.00028 0.00000 0.00172 0.00172 1.88186 A11 1.94022 -0.00026 0.00000 -0.00163 -0.00163 1.93859 A12 1.94022 -0.00026 0.00000 -0.00163 -0.00163 1.93859 D1 3.14152 0.00000 0.00000 0.00005 0.00005 3.14158 D2 -1.04727 0.00000 0.00000 0.00005 0.00005 -1.04721 D3 1.04713 0.00000 0.00000 0.00005 0.00005 1.04718 D4 -1.04727 0.00000 0.00000 0.00005 0.00005 -1.04721 D5 1.04713 0.00000 0.00000 0.00005 0.00005 1.04718 D6 3.14152 0.00000 0.00000 0.00005 0.00005 3.14158 D7 1.04713 0.00000 0.00000 0.00005 0.00005 1.04718 D8 3.14152 0.00000 0.00000 0.00005 0.00005 3.14158 D9 -1.04727 0.00000 0.00000 0.00005 0.00005 -1.04721 Item Value Threshold Converged? Maximum Force 0.001444 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.007061 0.001800 NO RMS Displacement 0.003482 0.001200 NO Predicted change in Energy=-1.098185D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.585695 1.014284 -1.238118 2 1 0 0.585549 -1.014369 -1.238118 3 1 0 -1.171243 0.000084 -1.238118 4 1 0 -0.475970 -0.824236 1.095780 5 1 0 0.951794 -0.000084 1.095780 6 1 0 -0.475824 0.824320 1.095780 7 5 0 0.000000 0.000000 -0.936165 8 7 0 0.000000 0.000000 0.729026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028653 0.000000 3 H 2.028653 2.028653 0.000000 4 H 3.155055 2.571002 2.570990 0.000000 5 H 2.571002 2.570990 3.155055 1.648556 0.000000 6 H 2.570990 3.155055 2.571002 1.648556 1.648556 7 B 1.209540 1.209540 1.209540 2.243816 2.243816 8 N 2.289425 2.289425 2.289425 1.020010 1.020010 6 7 8 6 H 0.000000 7 B 2.243816 0.000000 8 N 1.020010 1.665191 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.014284 -0.585695 -1.237860 2 1 0 -1.014369 -0.585549 -1.237860 3 1 0 0.000084 1.171243 -1.237860 4 1 0 -0.824236 0.475970 1.096038 5 1 0 -0.000084 -0.951794 1.096038 6 1 0 0.824320 0.475824 1.096038 7 5 0 0.000000 0.000000 -0.935906 8 7 0 0.000000 0.000000 0.729285 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3854282 17.5536939 17.5536939 Standard basis: 6-31G(d) (6D, 7F) There are 42 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 40.4549990268 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= 42 NBsUse= 42 1.00D-06 NBFU= 42 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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) 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=1252140. SCF Done: E(RHF) = -82.6110641801 A.U. after 8 cycles Convg = 0.1685D-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 = 0.9101882496D-02 E2= -0.2828128911D-01 alpha-beta T2 = 0.6744581035D-01 E2= -0.2056592894D+00 beta-beta T2 = 0.9101882496D-02 E2= -0.2828128911D-01 ANorm= 0.1041945092D+01 E2 = -0.2622218676D+00 EUMP2 = -0.82873286047662D+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=1228627. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.44D-03 Max=3.51D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.50D-03 Max=1.00D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.62D-04 Max=2.07D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.16D-04 Max=7.19D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.68D-05 Max=7.33D-05 LinEq1: Iter= 5 NonCon= 1 RMS=3.15D-06 Max=2.30D-05 LinEq1: Iter= 6 NonCon= 1 RMS=3.38D-07 Max=2.17D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.73D-08 Max=2.69D-07 LinEq1: Iter= 8 NonCon= 1 RMS=3.66D-09 Max=2.92D-08 LinEq1: Iter= 9 NonCon= 1 RMS=4.27D-10 Max=1.90D-09 LinEq1: Iter= 10 NonCon= 0 RMS=3.97D-11 Max=2.88D-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 0.000007072 0.000012166 -0.000133239 2 1 0.000007000 -0.000012207 -0.000133239 3 1 -0.000014072 0.000000041 -0.000133239 4 1 0.000014156 0.000024414 -0.000048469 5 1 -0.000028221 0.000000052 -0.000048469 6 1 0.000014065 -0.000024466 -0.000048469 7 5 0.000000000 0.000000000 0.000601229 8 7 0.000000000 0.000000000 -0.000056105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601229 RMS 0.000133528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000201512 RMS 0.000086784 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= -1.12D-05 DEPred=-1.10D-05 R= 1.02D+00 SS= 1.41D+00 RLast= 1.04D-02 DXNew= 5.0454D-01 3.1315D-02 Trust test= 1.02D+00 RLast= 1.04D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00230 0.05419 0.05419 0.06627 0.06627 Eigenvalues --- 0.14059 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16802 0.19268 0.23866 0.23866 0.25949 Eigenvalues --- 0.44054 0.44287 0.442871000.000001000.00000 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=-5.15643593D-07. DIIS coeffs: 1.01806 -0.01806 Iteration 1 RMS(Cart)= 0.00043874 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000037 ClnCor: largest displacement from symmetrization is 2.24D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28570 0.00005 -0.00006 0.00008 0.00002 2.28572 R2 2.28570 0.00005 -0.00006 0.00008 0.00002 2.28572 R3 2.28570 0.00005 -0.00006 0.00008 0.00002 2.28572 R4 1.92754 -0.00004 -0.00001 -0.00012 -0.00013 1.92741 R5 1.92754 -0.00004 -0.00001 -0.00012 -0.00013 1.92741 R6 1.92754 -0.00004 -0.00001 -0.00012 -0.00013 1.92741 R7 3.14675 -0.00020 -0.00013 -0.00134 -0.00148 3.14528 A1 1.98944 -0.00014 0.00002 -0.00085 -0.00083 1.98860 A2 1.98944 -0.00014 0.00002 -0.00085 -0.00083 1.98860 A3 1.82311 0.00018 -0.00002 0.00107 0.00105 1.82416 A4 1.98944 -0.00014 0.00002 -0.00085 -0.00083 1.98860 A5 1.82311 0.00018 -0.00002 0.00107 0.00105 1.82416 A6 1.82311 0.00018 -0.00002 0.00107 0.00105 1.82416 A7 1.88186 0.00003 0.00003 0.00028 0.00031 1.88218 A8 1.88186 0.00003 0.00003 0.00028 0.00031 1.88218 A9 1.93859 -0.00003 -0.00003 -0.00027 -0.00030 1.93829 A10 1.88186 0.00003 0.00003 0.00028 0.00031 1.88218 A11 1.93859 -0.00003 -0.00003 -0.00027 -0.00030 1.93829 A12 1.93859 -0.00003 -0.00003 -0.00027 -0.00030 1.93829 D1 3.14158 0.00000 0.00000 0.00002 0.00002 3.14159 D2 -1.04721 0.00000 0.00000 0.00002 0.00002 -1.04720 D3 1.04718 0.00000 0.00000 0.00002 0.00002 1.04720 D4 -1.04721 0.00000 0.00000 0.00002 0.00002 -1.04720 D5 1.04718 0.00000 0.00000 0.00002 0.00002 1.04720 D6 3.14158 0.00000 0.00000 0.00002 0.00002 3.14159 D7 1.04718 0.00000 0.00000 0.00002 0.00002 1.04720 D8 3.14158 0.00000 0.00000 0.00002 0.00002 3.14159 D9 -1.04721 0.00000 0.00000 0.00002 0.00002 -1.04720 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.001828 0.001800 NO RMS Displacement 0.000439 0.001200 YES Predicted change in Energy=-6.400225D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.585548 1.014015 -1.238380 2 1 0 0.585389 -1.014107 -1.238380 3 1 0 -1.170936 0.000092 -1.238380 4 1 0 -0.475983 -0.824277 1.095657 5 1 0 0.951837 -0.000075 1.095657 6 1 0 -0.475853 0.824352 1.095657 7 5 0 0.000000 0.000000 -0.935197 8 7 0 0.000000 0.000000 0.729213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028121 0.000000 3 H 2.028121 2.028121 0.000000 4 H 3.154980 2.571046 2.571046 0.000000 5 H 2.571046 2.571046 3.154980 1.648630 0.000000 6 H 2.571046 3.154980 2.571046 1.648630 1.648630 7 B 1.209550 1.209550 1.209550 2.242848 2.242848 8 N 2.289654 2.289654 2.289654 1.019939 1.019939 6 7 8 6 H 0.000000 7 B 2.242848 0.000000 8 N 1.019939 1.664410 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.014015 -0.585548 -1.238399 2 1 0 -1.014107 -0.585389 -1.238399 3 1 0 0.000092 1.170936 -1.238399 4 1 0 -0.824277 0.475983 1.095639 5 1 0 -0.000075 -0.951837 1.095639 6 1 0 0.824352 0.475853 1.095639 7 5 0 0.000000 0.000000 -0.935216 8 7 0 0.000000 0.000000 0.729194 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4059885 17.5631662 17.5631662 Standard basis: 6-31G(d) (6D, 7F) There are 42 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 40.4621153718 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= 42 NBsUse= 42 1.00D-06 NBFU= 42 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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) 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=1252140. SCF Done: E(RHF) = -82.6110651190 A.U. after 7 cycles Convg = 0.3722D-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 = 0.9101556559D-02 E2= -0.2828313637D-01 alpha-beta T2 = 0.6743768524D-01 E2= -0.2056554813D+00 beta-beta T2 = 0.9101556559D-02 E2= -0.2828313637D-01 ANorm= 0.1041940880D+01 E2 = -0.2622217540D+00 EUMP2 = -0.82873286873053D+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=1228627. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.44D-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=1.00D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.62D-04 Max=2.56D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.16D-04 Max=7.18D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.68D-05 Max=7.35D-05 LinEq1: Iter= 5 NonCon= 1 RMS=3.15D-06 Max=2.29D-05 LinEq1: Iter= 6 NonCon= 1 RMS=3.38D-07 Max=2.17D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.72D-08 Max=2.69D-07 LinEq1: Iter= 8 NonCon= 1 RMS=3.64D-09 Max=2.91D-08 LinEq1: Iter= 9 NonCon= 1 RMS=4.25D-10 Max=1.89D-09 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-11 Max=2.87D-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 0.000022798 0.000039479 -0.000043091 2 1 0.000022791 -0.000039483 -0.000043091 3 1 -0.000045589 0.000000004 -0.000043091 4 1 -0.000004170 -0.000007224 0.000005242 5 1 0.000008341 0.000000000 0.000005242 6 1 -0.000004171 0.000007223 0.000005242 7 5 0.000000000 0.000000000 0.000235984 8 7 0.000000000 0.000000000 -0.000122436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235984 RMS 0.000058728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000106710 RMS 0.000032479 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= -8.25D-07 DEPred=-6.40D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 2.86D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00230 0.05422 0.05422 0.06616 0.06616 Eigenvalues --- 0.10123 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16288 0.19981 0.23866 0.23866 0.25636 Eigenvalues --- 0.44287 0.44287 0.446941000.000001000.00000 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=-8.21330284D-08. DIIS coeffs: 1.40991 -0.41467 0.00476 Iteration 1 RMS(Cart)= 0.00019123 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000021 ClnCor: largest displacement from symmetrization is 1.41D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28572 0.00005 0.00002 0.00022 0.00024 2.28596 R2 2.28572 0.00005 0.00002 0.00022 0.00024 2.28596 R3 2.28572 0.00005 0.00002 0.00022 0.00024 2.28596 R4 1.92741 0.00001 -0.00005 0.00006 0.00001 1.92741 R5 1.92741 0.00001 -0.00005 0.00006 0.00001 1.92741 R6 1.92741 0.00001 -0.00005 0.00006 0.00001 1.92741 R7 3.14528 -0.00011 -0.00057 -0.00049 -0.00106 3.14422 A1 1.98860 -0.00003 -0.00035 0.00002 -0.00033 1.98828 A2 1.98860 -0.00003 -0.00035 0.00002 -0.00033 1.98828 A3 1.82416 0.00004 0.00044 -0.00003 0.00041 1.82456 A4 1.98860 -0.00003 -0.00035 0.00002 -0.00033 1.98828 A5 1.82416 0.00004 0.00044 -0.00003 0.00041 1.82456 A6 1.82416 0.00004 0.00044 -0.00003 0.00041 1.82456 A7 1.88218 0.00000 0.00012 -0.00007 0.00005 1.88223 A8 1.88218 0.00000 0.00012 -0.00007 0.00005 1.88223 A9 1.93829 0.00000 -0.00011 0.00007 -0.00005 1.93825 A10 1.88218 0.00000 0.00012 -0.00007 0.00005 1.88223 A11 1.93829 0.00000 -0.00011 0.00007 -0.00005 1.93825 A12 1.93829 0.00000 -0.00011 0.00007 -0.00005 1.93825 D1 3.14159 0.00000 0.00001 0.00000 0.00000 -3.14159 D2 -1.04720 0.00000 0.00001 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00001 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00001 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00001 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00001 0.00000 0.00000 -3.14159 D7 1.04720 0.00000 0.00001 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00001 0.00000 0.00000 -3.14159 D9 -1.04720 0.00000 0.00001 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000922 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-1.185164D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2096 -DE/DX = 0.0001 ! ! R2 R(2,7) 1.2096 -DE/DX = 0.0001 ! ! R3 R(3,7) 1.2096 -DE/DX = 0.0001 ! ! R4 R(4,8) 1.0199 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0199 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0199 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6644 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 113.9385 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.9385 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5164 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.9385 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5164 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.5164 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8409 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8409 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0561 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8409 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0561 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0561 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -180.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -180.0 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -180.0 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.585548 1.014015 -1.238380 2 1 0 0.585389 -1.014107 -1.238380 3 1 0 -1.170936 0.000092 -1.238380 4 1 0 -0.475983 -0.824277 1.095657 5 1 0 0.951837 -0.000075 1.095657 6 1 0 -0.475853 0.824352 1.095657 7 5 0 0.000000 0.000000 -0.935197 8 7 0 0.000000 0.000000 0.729213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028121 0.000000 3 H 2.028121 2.028121 0.000000 4 H 3.154980 2.571046 2.571046 0.000000 5 H 2.571046 2.571046 3.154980 1.648630 0.000000 6 H 2.571046 3.154980 2.571046 1.648630 1.648630 7 B 1.209550 1.209550 1.209550 2.242848 2.242848 8 N 2.289654 2.289654 2.289654 1.019939 1.019939 6 7 8 6 H 0.000000 7 B 2.242848 0.000000 8 N 1.019939 1.664410 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.014015 -0.585548 -1.238399 2 1 0 -1.014107 -0.585389 -1.238399 3 1 0 0.000092 1.170936 -1.238399 4 1 0 -0.824277 0.475983 1.095639 5 1 0 -0.000075 -0.951837 1.095639 6 1 0 0.824352 0.475853 1.095639 7 5 0 0.000000 0.000000 -0.935216 8 7 0 0.000000 0.000000 0.729194 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4059885 17.5631662 17.5631662 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (E) (E) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -15.64743 -7.52003 -1.24404 -0.72310 -0.72310 Alpha occ. eigenvalues -- -0.70510 -0.50534 -0.40855 -0.40855 Alpha virt. eigenvalues -- 0.16816 0.25579 0.25579 0.33910 0.36294 Alpha virt. eigenvalues -- 0.36294 0.40583 0.65144 0.65144 0.70249 Alpha virt. eigenvalues -- 0.87761 0.87761 0.88678 1.04409 1.13182 Alpha virt. eigenvalues -- 1.13182 1.15664 1.22685 1.22685 1.26914 Alpha virt. eigenvalues -- 1.56259 1.56259 1.70144 1.98483 2.06834 Alpha virt. eigenvalues -- 2.06834 2.20548 2.20548 2.66806 2.66806 Alpha virt. eigenvalues -- 2.72066 3.92778 4.17823 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.776758 -0.023217 -0.023217 0.002648 -0.001895 -0.001895 2 H -0.023217 0.776758 -0.023217 -0.001895 -0.001895 0.002648 3 H -0.023217 -0.023217 0.776758 -0.001895 0.002648 -0.001895 4 H 0.002648 -0.001895 -0.001895 0.327047 -0.016573 -0.016573 5 H -0.001895 -0.001895 0.002648 -0.016573 0.327047 -0.016573 6 H -0.001895 0.002648 -0.001895 -0.016573 -0.016573 0.327047 7 B 0.426234 0.426234 0.426234 -0.010128 -0.010128 -0.010128 8 N -0.030893 -0.030893 -0.030893 0.317452 0.317452 0.317452 7 8 1 H 0.426234 -0.030893 2 H 0.426234 -0.030893 3 H 0.426234 -0.030893 4 H -0.010128 0.317452 5 H -0.010128 0.317452 6 H -0.010128 0.317452 7 B 3.545932 0.104707 8 N 0.104707 6.962845 Mulliken atomic charges: 1 1 H -0.124523 2 H -0.124523 3 H -0.124523 4 H 0.399917 5 H 0.399917 6 H 0.399917 7 B 0.101045 8 N -0.927227 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.272523 8 N 0.272523 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 118.4772 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.6467 Tot= 5.6467 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.9103 YY= -15.9103 ZZ= -16.4437 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1778 YY= 0.1778 ZZ= -0.3556 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= -1.9189 ZZZ= 18.6627 XYY= -0.0005 XXY= 1.9189 XXZ= 8.7132 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.7132 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -35.1055 YYYY= -35.1055 ZZZZ= -107.5983 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= -0.5815 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.7018 XXZZ= -24.0912 YYZZ= -24.0912 XXYZ= 0.5815 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 4.046211537177D+01 E-N=-2.728261749965D+02 KE= 8.245027911252D+01 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||Title Card Required||0,1|H,0.5 855477808,1.0140145918,-1.2383804115|H,0.5853885059,-1.0141065492,-1.2 383804115|H,-1.1709362867,0.0000919574,-1.2383804115|H,-0.4759834584,- 0.8242774335,1.0956573879|H,0.9518369263,-0.00007505,1.0956573879|H,-0 .475853468,0.8243524835,1.0956573879|B,0.,0.,-0.9351974996|N,0.,0.,0.7 292125702||Version=IA32W-G09RevA.02|State=1-A|HF=-82.6110651|MP2=-82.8 732869|RMSD=3.722e-009|RMSF=5.873e-005|Dipole=0.,0.,2.2253784|PG=C03 [ C3(B1N1),X(H6)]||@ The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 15:16:02 2009.