Entering Link 1 = C:\G09W\l1.exe PID= 2052. 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 06-Dec-2009 ****************************************** %chk=C:\Documents and Settings\sb807\My Documents\2.Computational Lab-Mod2\Part 3 - Mini project\SB807_NH3BH3_OPT(3-21G)_ECL.chk ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-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//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- Eclipsed -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.96706 -2.72747 -0.24259 H -3.78935 -1.27089 -0.74784 H -4.61443 -2.43477 0.26096 H -3.03823 -0.20866 1.092 H -3.86331 -1.37255 2.1008 H -2.21594 -1.66525 1.59725 B -3.67139 -1.97624 0.04806 N -3.15805 -1.25029 1.30547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.07 estimate D2E/DX2 ! ! R2 R(2,7) 1.07 estimate D2E/DX2 ! ! R3 R(3,7) 1.07 estimate D2E/DX2 ! ! R4 R(4,8) 1.07 estimate D2E/DX2 ! ! R5 R(5,8) 1.07 estimate D2E/DX2 ! ! R6 R(6,8) 1.07 estimate D2E/DX2 ! ! R7 R(7,8) 1.54 estimate D2E/DX2 ! ! A1 A(1,7,2) 109.4712 estimate D2E/DX2 ! ! A2 A(1,7,3) 109.4712 estimate D2E/DX2 ! ! A3 A(1,7,8) 109.4712 estimate D2E/DX2 ! ! A4 A(2,7,3) 109.4712 estimate D2E/DX2 ! ! A5 A(2,7,8) 109.4713 estimate D2E/DX2 ! ! A6 A(3,7,8) 109.4712 estimate D2E/DX2 ! ! A7 A(4,8,5) 109.4713 estimate D2E/DX2 ! ! A8 A(4,8,6) 109.4712 estimate D2E/DX2 ! ! A9 A(4,8,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,8,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,8,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,8,7) 109.4712 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-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 -2.967064 -2.727471 -0.242591 2 1 0 -3.789350 -1.270887 -0.747841 3 1 0 -4.614433 -2.434767 0.260964 4 1 0 -3.038226 -0.208665 1.091998 5 1 0 -3.863309 -1.372545 2.100803 6 1 0 -2.215941 -1.665249 1.597248 7 5 0 -3.671392 -1.976242 0.048061 8 7 0 -3.158049 -1.250286 1.305466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.747302 0.000000 3 H 1.747303 1.747303 0.000000 4 H 2.851416 2.253334 2.851417 0.000000 5 H 2.851416 2.851417 2.253333 1.747303 0.000000 6 H 2.253333 2.851417 2.851417 1.747303 1.747303 7 B 1.070000 1.070000 1.070000 2.148263 2.148263 8 N 2.148263 2.148263 2.148263 1.070000 1.070000 6 7 8 6 H 0.000000 7 B 2.148263 0.000000 8 N 1.070000 1.540000 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 0.873651 -0.504403 -1.212222 2 1 0 0.000000 1.008806 -1.212222 3 1 0 -0.873651 -0.504403 -1.212222 4 1 0 0.000000 1.008806 1.041111 5 1 0 -0.873652 -0.504403 1.041111 6 1 0 0.873652 -0.504403 1.041111 7 5 0 0.000000 0.000000 -0.855556 8 7 0 0.000000 0.000000 0.684444 --------------------------------------------------------------------- Rotational constants (GHZ): 82.1231540 19.8877549 19.8877549 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.3338069460 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 22 8 NBsUse= 30 1.00D-06 NBFU= 22 8 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (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=1049398. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7181056820 A.U. after 11 cycles Convg = 0.5467D-08 -V/T = 2.0054 ********************************************************************** 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) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.34477 -6.56637 -0.93992 -0.54443 -0.54443 Alpha occ. eigenvalues -- -0.52005 -0.36271 -0.25916 -0.25916 Alpha virt. eigenvalues -- 0.03283 0.09799 0.09799 0.23220 0.26487 Alpha virt. eigenvalues -- 0.26487 0.43440 0.49198 0.49198 0.55542 Alpha virt. eigenvalues -- 0.76572 0.91000 0.91005 0.91005 1.21091 Alpha virt. eigenvalues -- 1.21091 1.24729 1.28147 1.28147 1.42358 Alpha virt. eigenvalues -- 2.49037 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.631290 -0.027811 -0.027811 0.002664 0.002664 -0.009955 2 H -0.027811 0.631290 -0.027811 -0.009955 0.002664 0.002664 3 H -0.027811 -0.027811 0.631290 0.002664 -0.009955 0.002664 4 H 0.002664 -0.009955 0.002664 0.426599 -0.020299 -0.020299 5 H 0.002664 0.002664 -0.009955 -0.020299 0.426599 -0.020299 6 H -0.009955 0.002664 0.002664 -0.020299 -0.020299 0.426599 7 B 0.442072 0.442072 0.442072 -0.032066 -0.032066 -0.032066 8 N -0.022943 -0.022943 -0.022943 0.309361 0.309361 0.309361 7 8 1 H 0.442072 -0.022943 2 H 0.442072 -0.022943 3 H 0.442072 -0.022943 4 H -0.032066 0.309361 5 H -0.032066 0.309361 6 H -0.032066 0.309361 7 B 3.990033 0.127755 8 N 0.127755 6.718680 Mulliken atomic charges: 1 1 H 0.009832 2 H 0.009832 3 H 0.009832 4 H 0.341333 5 H 0.341333 6 H 0.341333 7 B -0.347808 8 N -0.705687 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.318313 8 N 0.318313 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 108.1791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.8843 Tot= 5.8843 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.9604 YY= -14.9604 ZZ= -16.1313 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3903 YY= 0.3903 ZZ= -0.7806 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.0468 ZZZ= 16.5336 XYY= 0.0000 XXY= -1.0468 XXZ= 7.6486 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.6486 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.6155 YYYY= -29.6155 ZZZZ= -95.1077 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.6611 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.8718 XXZZ= -20.3685 YYZZ= -20.3685 XXYZ= -1.6611 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.233380694602D+01 E-N=-2.759702846954D+02 KE= 8.226994176587D+01 Symmetry A' KE= 7.809101207289D+01 Symmetry A" KE= 4.178929692982D+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 0.061799583 -0.062640017 -0.021724354 2 1 -0.008808759 0.062434667 -0.065109337 3 1 -0.079657444 -0.037505939 0.021515199 4 1 -0.001272475 -0.027958810 0.012088892 5 1 0.023474592 0.006949910 -0.018168595 6 1 -0.025935592 0.015729109 -0.003065250 7 5 0.007078433 0.010010149 0.017338252 8 7 0.023321663 0.032980930 0.057125193 ------------------------------------------------------------------- Cartesian Forces: Max 0.079657444 RMS 0.036956586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.090559189 RMS 0.033308608 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 -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00369 0.05806 0.05806 0.05806 0.05806 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.372301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.24565708D-02 EMin= 3.69149266D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.725 Iteration 1 RMS(Cart)= 0.06695237 RMS(Int)= 0.00055933 Iteration 2 RMS(Cart)= 0.00078104 RMS(Int)= 0.00010704 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00010704 ClnCor: largest displacement from symmetrization is 1.44D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.09056 0.00000 0.14759 0.14759 2.16960 R2 2.02201 0.09056 0.00000 0.14759 0.14759 2.16960 R3 2.02201 0.09056 0.00000 0.14759 0.14759 2.16960 R4 2.02201 -0.02977 0.00000 -0.04852 -0.04852 1.97349 R5 2.02201 -0.02977 0.00000 -0.04852 -0.04852 1.97349 R6 2.02201 -0.02977 0.00000 -0.04852 -0.04852 1.97349 R7 2.91018 0.05876 0.00000 0.11910 0.11910 3.02928 A1 1.91063 0.00377 0.00000 0.01177 0.01169 1.92233 A2 1.91063 0.00377 0.00000 0.01177 0.01169 1.92233 A3 1.91063 -0.00377 0.00000 -0.01177 -0.01185 1.89879 A4 1.91063 0.00377 0.00000 0.01177 0.01169 1.92233 A5 1.91063 -0.00377 0.00000 -0.01177 -0.01185 1.89879 A6 1.91063 -0.00377 0.00000 -0.01177 -0.01185 1.89879 A7 1.91063 -0.00664 0.00000 -0.02070 -0.02091 1.88972 A8 1.91063 -0.00664 0.00000 -0.02070 -0.02091 1.88972 A9 1.91063 0.00664 0.00000 0.02070 0.02048 1.93111 A10 1.91063 -0.00664 0.00000 -0.02070 -0.02091 1.88972 A11 1.91063 0.00664 0.00000 0.02070 0.02048 1.93111 A12 1.91063 0.00664 0.00000 0.02070 0.02048 1.93111 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 0.090559 0.000450 NO RMS Force 0.033309 0.000300 NO Maximum Displacement 0.148326 0.001800 NO RMS Displacement 0.066634 0.001200 NO Predicted change in Energy=-3.674615D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.918031 -2.793386 -0.278536 2 1 0 -3.803970 -1.224046 -0.822897 3 1 0 -4.692924 -2.478023 0.264001 4 1 0 -3.023700 -0.215394 1.143428 5 1 0 -3.822987 -1.342883 2.120691 6 1 0 -2.227125 -1.626436 1.632880 7 5 0 -3.681689 -1.990804 0.022839 8 7 0 -3.147338 -1.235138 1.331703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.882563 0.000000 3 H 1.882563 1.882563 0.000000 4 H 2.946047 2.343637 2.946047 0.000000 5 H 2.946047 2.946047 2.343637 1.692671 0.000000 6 H 2.343637 2.946047 2.946047 1.692671 1.692671 7 B 1.148102 1.148102 1.148102 2.200170 2.200170 8 N 2.252463 2.252463 2.252463 1.044324 1.044324 6 7 8 6 H 0.000000 7 B 2.200170 0.000000 8 N 1.044324 1.603025 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 0.941282 -0.543449 -1.260145 2 1 0 0.000000 1.086899 -1.260145 3 1 0 -0.941282 -0.543449 -1.260145 4 1 0 0.000000 0.977264 1.080926 5 1 0 -0.846336 -0.488632 1.080926 6 1 0 0.846336 -0.488632 1.080926 7 5 0 0.000000 0.000000 -0.890293 8 7 0 0.000000 0.000000 0.712732 --------------------------------------------------------------------- Rotational constants (GHZ): 78.2401267 18.4452878 18.4452878 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1863165445 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 22 8 NBsUse= 30 1.00D-06 NBFU= 22 8 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) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. 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=1049398. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7537088500 A.U. after 11 cycles Convg = 0.1871D-08 -V/T = 2.0088 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 0.024724829 -0.022391106 -0.005611102 2 1 -0.002267701 0.025423105 -0.022196543 3 1 -0.029352111 -0.012782718 0.010918743 4 1 -0.001163730 -0.011812488 0.003059196 5 1 0.008454176 0.001754727 -0.008700325 6 1 -0.010749008 0.005166748 -0.002830436 7 5 -0.002172167 -0.003071825 -0.005320608 8 7 0.012525712 0.017713558 0.030681075 ------------------------------------------------------------------- Cartesian Forces: Max 0.030681075 RMS 0.014913205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.033571107 RMS 0.012953241 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.56D-02 DEPred=-3.67D-02 R= 9.69D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.69D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05591 0.05591 0.05931 0.05931 Eigenvalues --- 0.15710 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16212 0.27993 0.37042 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.391161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.04244408D-03 EMin= 3.69149266D-03 Quartic linear search produced a step of 0.85461. Iteration 1 RMS(Cart)= 0.05696701 RMS(Int)= 0.00203085 Iteration 2 RMS(Cart)= 0.00247199 RMS(Int)= 0.00071260 Iteration 3 RMS(Cart)= 0.00000656 RMS(Int)= 0.00071257 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071257 ClnCor: largest displacement from symmetrization is 3.08D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.16960 0.03357 0.12613 -0.00445 0.12169 2.29128 R2 2.16960 0.03357 0.12613 -0.00445 0.12169 2.29128 R3 2.16960 0.03357 0.12613 -0.00445 0.12169 2.29128 R4 1.97349 -0.01222 -0.04147 -0.00442 -0.04589 1.92760 R5 1.97349 -0.01222 -0.04147 -0.00442 -0.04589 1.92760 R6 1.97349 -0.01222 -0.04147 -0.00442 -0.04589 1.92760 R7 3.02928 0.02720 0.10178 0.03754 0.13932 3.16860 A1 1.92233 0.00449 0.00999 0.03782 0.04618 1.96851 A2 1.92233 0.00449 0.00999 0.03782 0.04618 1.96851 A3 1.89879 -0.00461 -0.01012 -0.03881 -0.05034 1.84844 A4 1.92233 0.00449 0.00999 0.03782 0.04618 1.96851 A5 1.89879 -0.00461 -0.01012 -0.03881 -0.05034 1.84844 A6 1.89879 -0.00461 -0.01012 -0.03881 -0.05034 1.84844 A7 1.88972 -0.00090 -0.01787 0.01439 -0.00367 1.88605 A8 1.88972 -0.00090 -0.01787 0.01439 -0.00367 1.88605 A9 1.93111 0.00086 0.01750 -0.01380 0.00351 1.93462 A10 1.88972 -0.00090 -0.01787 0.01439 -0.00367 1.88605 A11 1.93111 0.00086 0.01750 -0.01380 0.00351 1.93462 A12 1.93111 0.00086 0.01750 -0.01380 0.00351 1.93462 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 0.033571 0.000450 NO RMS Force 0.012953 0.000300 NO Maximum Displacement 0.129432 0.001800 NO RMS Displacement 0.056553 0.001200 NO Predicted change in Energy=-6.303485D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.857252 -2.844545 -0.287849 2 1 0 -3.807717 -1.160905 -0.871858 3 1 0 -4.761416 -2.506213 0.294202 4 1 0 -3.017211 -0.226956 1.171379 5 1 0 -3.796877 -1.326769 2.124654 6 1 0 -2.240189 -1.603361 1.648817 7 5 0 -3.698014 -2.013891 -0.017149 8 7 0 -3.139087 -1.223470 1.351913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.019676 0.000000 3 H 2.019676 2.019676 0.000000 4 H 3.001118 2.381592 3.001118 0.000000 5 H 3.001118 3.001118 2.381592 1.651121 0.000000 6 H 2.381592 3.001118 3.001118 1.651121 1.651121 7 B 1.212496 1.212496 1.212496 2.251495 2.251495 8 N 2.322959 2.322959 2.322959 1.020042 1.020042 6 7 8 6 H 0.000000 7 B 2.251495 0.000000 8 N 1.020042 1.676752 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 1.009838 -0.583030 -1.268973 2 1 0 0.000000 1.166061 -1.268973 3 1 0 -1.009838 -0.583030 -1.268973 4 1 0 0.000000 0.953275 1.103094 5 1 0 -0.825560 -0.476638 1.103094 6 1 0 0.825560 -0.476638 1.103094 7 5 0 0.000000 0.000000 -0.936636 8 7 0 0.000000 0.000000 0.740116 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6860369 17.2488581 17.2488581 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2682341016 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 22 8 NBsUse= 30 1.00D-06 NBFU= 22 8 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) (E) (E) (A1) (A1) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. 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=1049398. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7628407620 A.U. after 11 cycles Convg = 0.9663D-09 -V/T = 2.0106 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 -0.000135782 0.000390749 0.000339762 2 1 0.000138475 -0.000095066 0.000508278 3 1 0.000413666 0.000293123 0.000171811 4 1 0.000054786 0.006075861 -0.003352517 5 1 -0.005619769 -0.001928782 0.003585590 6 1 0.005710091 -0.003941871 0.000122360 7 5 -0.002632665 -0.003723051 -0.006448574 8 7 0.002071197 0.002929037 0.005073289 ------------------------------------------------------------------- Cartesian Forces: Max 0.006448574 RMS 0.003203635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006648798 RMS 0.002690378 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -9.13D-03 DEPred=-6.30D-03 R= 1.45D+00 SS= 1.41D+00 RLast= 2.90D-01 DXNew= 8.4853D-01 8.7066D-01 Trust test= 1.45D+00 RLast= 2.90D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05554 0.05554 0.06454 0.06454 Eigenvalues --- 0.14587 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16265 0.23149 0.35234 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.403651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.62986374D-04 EMin= 3.69149266D-03 Quartic linear search produced a step of -0.00415. Iteration 1 RMS(Cart)= 0.00881208 RMS(Int)= 0.00010578 Iteration 2 RMS(Cart)= 0.00010538 RMS(Int)= 0.00003672 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003672 ClnCor: largest displacement from symmetrization is 6.68D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29128 -0.00044 -0.00051 0.00428 0.00378 2.29506 R2 2.29128 -0.00044 -0.00051 0.00428 0.00378 2.29506 R3 2.29128 -0.00044 -0.00051 0.00428 0.00378 2.29506 R4 1.92760 0.00654 0.00019 0.01546 0.01565 1.94325 R5 1.92760 0.00654 0.00019 0.01546 0.01565 1.94325 R6 1.92760 0.00654 0.00019 0.01546 0.01565 1.94325 R7 3.16860 0.00665 -0.00058 0.02828 0.02770 3.19630 A1 1.96851 0.00035 -0.00019 0.00321 0.00302 1.97153 A2 1.96851 0.00035 -0.00019 0.00321 0.00302 1.97153 A3 1.84844 -0.00041 0.00021 -0.00375 -0.00354 1.84491 A4 1.96851 0.00035 -0.00019 0.00321 0.00302 1.97153 A5 1.84844 -0.00041 0.00021 -0.00375 -0.00354 1.84491 A6 1.84844 -0.00041 0.00021 -0.00375 -0.00354 1.84491 A7 1.88605 0.00225 0.00002 0.01322 0.01316 1.89921 A8 1.88605 0.00225 0.00002 0.01322 0.01316 1.89921 A9 1.93462 -0.00214 -0.00001 -0.01260 -0.01269 1.92192 A10 1.88605 0.00225 0.00002 0.01322 0.01316 1.89921 A11 1.93462 -0.00214 -0.00001 -0.01260 -0.01269 1.92192 A12 1.93462 -0.00214 -0.00001 -0.01260 -0.01269 1.92192 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 0.006649 0.000450 NO RMS Force 0.002690 0.000300 NO Maximum Displacement 0.020302 0.001800 NO RMS Displacement 0.008802 0.001200 NO Predicted change in Energy=-3.329296D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.855263 -2.847091 -0.289160 2 1 0 -3.808250 -1.158984 -0.874718 3 1 0 -4.764480 -2.507862 0.294436 4 1 0 -3.017138 -0.216213 1.165373 5 1 0 -3.806870 -1.330225 2.130954 6 1 0 -2.230085 -1.610388 1.648974 7 5 0 -3.699745 -2.016339 -0.021390 8 7 0 -3.135933 -1.219009 1.359640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.025035 0.000000 3 H 2.025035 2.025035 0.000000 4 H 3.010546 2.382571 3.010546 0.000000 5 H 3.010546 3.010546 2.382571 1.672438 0.000000 6 H 2.382571 3.010546 3.010546 1.672438 1.672438 7 B 1.214496 1.214496 1.214496 2.261595 2.261595 8 N 2.334088 2.334088 2.334088 1.028325 1.028325 6 7 8 6 H 0.000000 7 B 2.261595 0.000000 8 N 1.028325 1.691409 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 1.012518 -0.584577 -1.272580 2 1 0 0.000000 1.169155 -1.272580 3 1 0 -1.012518 -0.584577 -1.272580 4 1 0 0.000000 0.965582 1.101278 5 1 0 -0.836219 -0.482791 1.101278 6 1 0 0.836219 -0.482791 1.101278 7 5 0 0.000000 0.000000 -0.943829 8 7 0 0.000000 0.000000 0.747579 --------------------------------------------------------------------- Rotational constants (GHZ): 72.6976537 17.0355323 17.0355323 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.0175091952 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 22 8 NBsUse= 30 1.00D-06 NBFU= 22 8 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) (E) (E) (A1) (A1) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. 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=1049398. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7632110699 A.U. after 10 cycles Convg = 0.8273D-09 -V/T = 2.0113 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 -0.000813392 0.001049661 0.000545757 2 1 0.000221924 -0.000784284 0.001181902 3 1 0.001260763 0.000681125 -0.000088255 4 1 -0.000290934 -0.001107110 -0.000308248 5 1 0.000367187 -0.000178751 -0.001112912 6 1 -0.000946823 0.000054722 -0.000711256 7 5 -0.001866430 -0.002639460 -0.004571722 8 7 0.002067704 0.002924097 0.005064733 ------------------------------------------------------------------- Cartesian Forces: Max 0.005064733 RMS 0.001828342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003591340 RMS 0.000937244 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.70D-04 DEPred=-3.33D-04 R= 1.11D+00 SS= 1.41D+00 RLast= 5.11D-02 DXNew= 1.4270D+00 1.5334D-01 Trust test= 1.11D+00 RLast= 5.11D-02 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05687 0.05687 0.06491 0.06491 Eigenvalues --- 0.11479 0.15788 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21467 0.34699 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.507681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.01690567D-04 EMin= 3.69149266D-03 Quartic linear search produced a step of 0.14419. Iteration 1 RMS(Cart)= 0.00296616 RMS(Int)= 0.00001892 Iteration 2 RMS(Cart)= 0.00001430 RMS(Int)= 0.00001381 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001381 ClnCor: largest displacement from symmetrization is 5.02D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29506 -0.00140 0.00054 -0.00217 -0.00163 2.29344 R2 2.29506 -0.00140 0.00054 -0.00217 -0.00163 2.29344 R3 2.29506 -0.00140 0.00054 -0.00217 -0.00163 2.29344 R4 1.94325 -0.00106 0.00226 -0.00368 -0.00143 1.94183 R5 1.94325 -0.00106 0.00226 -0.00368 -0.00143 1.94183 R6 1.94325 -0.00106 0.00226 -0.00368 -0.00143 1.94183 R7 3.19630 0.00359 0.00399 0.01715 0.02114 3.21744 A1 1.97153 0.00034 0.00044 0.00291 0.00333 1.97486 A2 1.97153 0.00034 0.00044 0.00291 0.00333 1.97486 A3 1.84491 -0.00040 -0.00051 -0.00342 -0.00394 1.84096 A4 1.97153 0.00034 0.00044 0.00291 0.00333 1.97486 A5 1.84491 -0.00040 -0.00051 -0.00342 -0.00394 1.84096 A6 1.84491 -0.00040 -0.00051 -0.00342 -0.00394 1.84096 A7 1.89921 0.00053 0.00190 0.00378 0.00565 1.90486 A8 1.89921 0.00053 0.00190 0.00378 0.00565 1.90486 A9 1.92192 -0.00051 -0.00183 -0.00369 -0.00555 1.91637 A10 1.89921 0.00053 0.00190 0.00378 0.00565 1.90486 A11 1.92192 -0.00051 -0.00183 -0.00369 -0.00555 1.91637 A12 1.92192 -0.00051 -0.00183 -0.00369 -0.00555 1.91637 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 0.003591 0.000450 NO RMS Force 0.000937 0.000300 NO Maximum Displacement 0.009081 0.001800 NO RMS Displacement 0.002963 0.001200 NO Predicted change in Energy=-5.602727D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.855043 -2.847572 -0.289534 2 1 0 -3.808402 -1.158804 -0.875322 3 1 0 -4.765006 -2.508210 0.294289 4 1 0 -3.017049 -0.215016 1.164970 5 1 0 -3.807793 -1.330456 2.131789 6 1 0 -2.228986 -1.610979 1.649191 7 5 0 -3.701513 -2.018839 -0.025720 8 7 0 -3.133971 -1.216234 1.364446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.025827 0.000000 3 H 2.025827 2.025827 0.000000 4 H 3.012006 2.383226 3.012006 0.000000 5 H 3.012006 3.012006 2.383226 1.674582 0.000000 6 H 2.383226 3.012006 3.012006 1.674582 1.674582 7 B 1.213634 1.213634 1.213634 2.267159 2.267159 8 N 2.339810 2.339810 2.339810 1.027570 1.027570 6 7 8 6 H 0.000000 7 B 2.267159 0.000000 8 N 1.027570 1.702597 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 1.012914 -0.584806 -1.273823 2 1 0 0.000000 1.169612 -1.273823 3 1 0 -1.012914 -0.584806 -1.273823 4 1 0 0.000000 0.966820 1.100759 5 1 0 -0.837291 -0.483410 1.100759 6 1 0 0.837291 -0.483410 1.100759 7 5 0 0.000000 0.000000 -0.949916 8 7 0 0.000000 0.000000 0.752682 --------------------------------------------------------------------- Rotational constants (GHZ): 72.5883675 16.8957681 16.8957681 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.9356576759 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 22 8 NBsUse= 30 1.00D-06 NBFU= 22 8 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) (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=1049398. SCF Done: E(RB3LYP) = -82.7632917247 A.U. after 7 cycles Convg = 0.2886D-08 -V/T = 2.0114 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 -0.000679996 0.000834233 0.000406316 2 1 0.000165158 -0.000662863 0.000925617 3 1 0.001013190 0.000533388 -0.000111245 4 1 -0.000124406 -0.000805725 0.000061358 5 1 0.000471387 0.000034713 -0.000667100 6 1 -0.000718178 0.000246075 -0.000303483 7 5 -0.000988253 -0.001397563 -0.002420673 8 7 0.000861096 0.001217741 0.002109210 ------------------------------------------------------------------- Cartesian Forces: Max 0.002420673 RMS 0.000945124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001469676 RMS 0.000548440 Search for a local minimum. Step number 5 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 2 3 4 5 DE= -8.07D-05 DEPred=-5.60D-05 R= 1.44D+00 SS= 1.41D+00 RLast= 2.70D-02 DXNew= 1.4270D+00 8.1011D-02 Trust test= 1.44D+00 RLast= 2.70D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00369 0.05746 0.05746 0.06531 0.06531 Eigenvalues --- 0.08250 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16028 0.20564 0.30825 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.508351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.89278622D-05. DIIS coeffs: 1.76517 -0.76517 Iteration 1 RMS(Cart)= 0.00219040 RMS(Int)= 0.00001344 Iteration 2 RMS(Cart)= 0.00000681 RMS(Int)= 0.00001170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001170 ClnCor: largest displacement from symmetrization is 4.10D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29344 -0.00113 -0.00125 -0.00274 -0.00398 2.28945 R2 2.29344 -0.00113 -0.00125 -0.00274 -0.00398 2.28945 R3 2.29344 -0.00113 -0.00125 -0.00274 -0.00398 2.28945 R4 1.94183 -0.00081 -0.00109 -0.00096 -0.00206 1.93977 R5 1.94183 -0.00081 -0.00109 -0.00096 -0.00206 1.93977 R6 1.94183 -0.00081 -0.00109 -0.00096 -0.00206 1.93977 R7 3.21744 0.00147 0.01618 -0.00042 0.01575 3.23320 A1 1.97486 0.00023 0.00255 0.00068 0.00321 1.97806 A2 1.97486 0.00023 0.00255 0.00068 0.00321 1.97806 A3 1.84096 -0.00027 -0.00302 -0.00081 -0.00384 1.83712 A4 1.97486 0.00023 0.00255 0.00068 0.00321 1.97806 A5 1.84096 -0.00027 -0.00302 -0.00081 -0.00384 1.83712 A6 1.84096 -0.00027 -0.00302 -0.00081 -0.00384 1.83712 A7 1.90486 0.00010 0.00432 -0.00103 0.00328 1.90814 A8 1.90486 0.00010 0.00432 -0.00103 0.00328 1.90814 A9 1.91637 -0.00010 -0.00425 0.00101 -0.00325 1.91312 A10 1.90486 0.00010 0.00432 -0.00103 0.00328 1.90814 A11 1.91637 -0.00010 -0.00425 0.00101 -0.00325 1.91312 A12 1.91637 -0.00010 -0.00425 0.00101 -0.00325 1.91312 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 0.001470 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.007324 0.001800 NO RMS Displacement 0.002192 0.001200 NO Predicted change in Energy=-2.449989D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.855592 -2.846967 -0.289285 2 1 0 -3.808301 -1.159351 -0.874673 3 1 0 -4.764253 -2.507836 0.294140 4 1 0 -3.017022 -0.214890 1.164984 5 1 0 -3.807850 -1.330448 2.131905 6 1 0 -2.228877 -1.611000 1.649256 7 5 0 -3.703095 -2.021076 -0.029596 8 7 0 -3.132774 -1.214542 1.367377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.024446 0.000000 3 H 2.024446 2.024446 0.000000 4 H 3.011442 2.382924 3.011442 0.000000 5 H 3.011442 3.011442 2.382924 1.674758 0.000000 6 H 2.382924 3.011442 3.011442 1.674758 1.674758 7 B 1.211526 1.211526 1.211526 2.271569 2.271569 8 N 2.342257 2.342257 2.342257 1.026482 1.026482 6 7 8 6 H 0.000000 7 B 2.271569 0.000000 8 N 1.026482 1.710934 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 1.012223 -0.584407 -1.273659 2 1 0 0.000000 1.168814 -1.273659 3 1 0 -1.012223 -0.584407 -1.273659 4 1 0 0.000000 0.966922 1.100697 5 1 0 -0.837379 -0.483461 1.100697 6 1 0 0.837379 -0.483461 1.100697 7 5 0 0.000000 0.000000 -0.954805 8 7 0 0.000000 0.000000 0.756130 --------------------------------------------------------------------- Rotational constants (GHZ): 72.6410305 16.7997158 16.7997158 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.8944575436 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 22 8 NBsUse= 30 1.00D-06 NBFU= 22 8 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) (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=1049398. SCF Done: E(RB3LYP) = -82.7633186904 A.U. after 7 cycles Convg = 0.5408D-08 -V/T = 2.0113 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 -0.000183548 0.000215461 0.000098461 2 1 0.000040006 -0.000180540 0.000235823 3 1 0.000264321 0.000135883 -0.000038440 4 1 0.000011718 -0.000138284 0.000118715 5 1 0.000158212 0.000068365 -0.000060399 6 1 -0.000134280 0.000120335 0.000029008 7 5 -0.000146054 -0.000206546 -0.000357752 8 7 -0.000010377 -0.000014674 -0.000025417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357752 RMS 0.000153084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000296381 RMS 0.000121096 Search for a local minimum. Step number 6 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 2 3 4 5 6 DE= -2.70D-05 DEPred=-2.45D-05 R= 1.10D+00 SS= 1.41D+00 RLast= 2.12D-02 DXNew= 1.4270D+00 6.3474D-02 Trust test= 1.10D+00 RLast= 2.12D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00369 0.05780 0.05780 0.06570 0.06570 Eigenvalues --- 0.08129 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16460 0.20106 0.26463 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.469681000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.06767573D-07. DIIS coeffs: 1.44526 -0.74044 0.29518 Iteration 1 RMS(Cart)= 0.00049204 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000413 ClnCor: largest displacement from symmetrization is 4.82D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28945 -0.00030 -0.00129 -0.00002 -0.00131 2.28814 R2 2.28945 -0.00030 -0.00129 -0.00002 -0.00131 2.28814 R3 2.28945 -0.00030 -0.00129 -0.00002 -0.00131 2.28814 R4 1.93977 -0.00016 -0.00049 0.00015 -0.00034 1.93942 R5 1.93977 -0.00016 -0.00049 0.00015 -0.00034 1.93942 R6 1.93977 -0.00016 -0.00049 0.00015 -0.00034 1.93942 R7 3.23320 0.00008 0.00077 0.00038 0.00116 3.23435 A1 1.97806 0.00005 0.00045 0.00004 0.00049 1.97855 A2 1.97806 0.00005 0.00045 0.00004 0.00049 1.97855 A3 1.83712 -0.00006 -0.00055 -0.00004 -0.00059 1.83653 A4 1.97806 0.00005 0.00045 0.00004 0.00049 1.97855 A5 1.83712 -0.00006 -0.00055 -0.00004 -0.00059 1.83653 A6 1.83712 -0.00006 -0.00055 -0.00004 -0.00059 1.83653 A7 1.90814 -0.00009 -0.00021 -0.00030 -0.00050 1.90764 A8 1.90814 -0.00009 -0.00021 -0.00030 -0.00050 1.90764 A9 1.91312 0.00009 0.00019 0.00030 0.00049 1.91362 A10 1.90814 -0.00009 -0.00021 -0.00030 -0.00050 1.90764 A11 1.91312 0.00009 0.00019 0.00030 0.00049 1.91362 A12 1.91312 0.00009 0.00019 0.00030 0.00049 1.91362 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 0.000296 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.001215 0.001800 YES RMS Displacement 0.000492 0.001200 YES Predicted change in Energy=-7.961490D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2115 -DE/DX = -0.0003 ! ! R2 R(2,7) 1.2115 -DE/DX = -0.0003 ! ! R3 R(3,7) 1.2115 -DE/DX = -0.0003 ! ! R4 R(4,8) 1.0265 -DE/DX = -0.0002 ! ! R5 R(5,8) 1.0265 -DE/DX = -0.0002 ! ! R6 R(6,8) 1.0265 -DE/DX = -0.0002 ! ! R7 R(7,8) 1.7109 -DE/DX = 0.0001 ! ! A1 A(1,7,2) 113.3347 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.3347 -DE/DX = 0.0 ! ! A3 A(1,7,8) 105.2591 -DE/DX = -0.0001 ! ! A4 A(2,7,3) 113.3347 -DE/DX = 0.0 ! ! A5 A(2,7,8) 105.2591 -DE/DX = -0.0001 ! ! A6 A(3,7,8) 105.2591 -DE/DX = -0.0001 ! ! A7 A(4,8,5) 109.3283 -DE/DX = -0.0001 ! ! A8 A(4,8,6) 109.3283 -DE/DX = -0.0001 ! ! A9 A(4,8,7) 109.6138 -DE/DX = 0.0001 ! ! A10 A(5,8,6) 109.3283 -DE/DX = -0.0001 ! ! A11 A(5,8,7) 109.6138 -DE/DX = 0.0001 ! ! A12 A(6,8,7) 109.6138 -DE/DX = 0.0001 ! ! 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 -2.855592 -2.846967 -0.289285 2 1 0 -3.808301 -1.159351 -0.874673 3 1 0 -4.764253 -2.507836 0.294140 4 1 0 -3.017022 -0.214890 1.164984 5 1 0 -3.807850 -1.330448 2.131905 6 1 0 -2.228877 -1.611000 1.649256 7 5 0 -3.703095 -2.021076 -0.029596 8 7 0 -3.132774 -1.214542 1.367377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.024446 0.000000 3 H 2.024446 2.024446 0.000000 4 H 3.011442 2.382924 3.011442 0.000000 5 H 3.011442 3.011442 2.382924 1.674758 0.000000 6 H 2.382924 3.011442 3.011442 1.674758 1.674758 7 B 1.211526 1.211526 1.211526 2.271569 2.271569 8 N 2.342257 2.342257 2.342257 1.026482 1.026482 6 7 8 6 H 0.000000 7 B 2.271569 0.000000 8 N 1.026482 1.710934 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 1.012223 -0.584407 -1.273659 2 1 0 0.000000 1.168814 -1.273659 3 1 0 -1.012223 -0.584407 -1.273659 4 1 0 0.000000 0.966922 1.100697 5 1 0 -0.837379 -0.483461 1.100697 6 1 0 0.837379 -0.483461 1.100697 7 5 0 0.000000 0.000000 -0.954805 8 7 0 0.000000 0.000000 0.756130 --------------------------------------------------------------------- Rotational constants (GHZ): 72.6410305 16.7997158 16.7997158 ********************************************************************** 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) (E) (E) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.33422 -6.62838 -0.94577 -0.55094 -0.55094 Alpha occ. eigenvalues -- -0.49576 -0.34485 -0.26468 -0.26468 Alpha virt. eigenvalues -- 0.04573 0.11774 0.11774 0.18303 0.23849 Alpha virt. eigenvalues -- 0.23849 0.31267 0.48390 0.48390 0.52606 Alpha virt. eigenvalues -- 0.82921 0.90728 0.90728 0.94781 1.18018 Alpha virt. eigenvalues -- 1.18018 1.20160 1.20160 1.20470 1.28212 Alpha virt. eigenvalues -- 2.40921 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.677667 -0.022186 -0.022186 0.001435 0.001435 -0.004533 2 H -0.022186 0.677667 -0.022186 -0.004533 0.001435 0.001435 3 H -0.022186 -0.022186 0.677667 0.001435 -0.004533 0.001435 4 H 0.001435 -0.004533 0.001435 0.410520 -0.021681 -0.021681 5 H 0.001435 0.001435 -0.004533 -0.021681 0.410520 -0.021681 6 H -0.004533 0.001435 0.001435 -0.021681 -0.021681 0.410520 7 B 0.418236 0.418236 0.418236 -0.021156 -0.021156 -0.021156 8 N -0.021012 -0.021012 -0.021012 0.311581 0.311581 0.311581 7 8 1 H 0.418236 -0.021012 2 H 0.418236 -0.021012 3 H 0.418236 -0.021012 4 H -0.021156 0.311581 5 H -0.021156 0.311581 6 H -0.021156 0.311581 7 B 3.894017 0.148055 8 N 0.148055 6.692603 Mulliken atomic charges: 1 1 H -0.028856 2 H -0.028856 3 H -0.028856 4 H 0.344081 5 H 0.344081 6 H 0.344081 7 B -0.233310 8 N -0.712365 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.319879 8 N 0.319879 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 121.0845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.9046 Tot= 5.9046 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.7352 YY= -15.7352 ZZ= -16.2847 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1832 YY= 0.1832 ZZ= -0.3663 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7702 ZZZ= 20.2192 XYY= 0.0000 XXY= -0.7702 XXZ= 8.6384 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.6384 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3183 YYYY= -34.3183 ZZZZ= -112.2007 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.6128 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4394 XXZZ= -24.2355 YYZZ= -24.2355 XXYZ= -1.6128 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.989445754361D+01 E-N=-2.707359333949D+02 KE= 8.183714743861D+01 Symmetry A' KE= 7.775363062511D+01 Symmetry A" KE= 4.083516813492D+00 1|1|UNPC-CH-LAPTOP-14|FOpt|RB3LYP|3-21G|B1H6N1|SB807|06-Dec-2009|0||# opt b3lyp/3-21g geom=connectivity||Eclipsed||0,1|H,-2.8555921321,-2.84 69666735,-0.2892849781|H,-3.8083009675,-1.1593508231,-0.874672709|H,-4 .764252727,-2.5078359512,0.2941404805|H,-3.0170218947,-0.2148903514,1. 1649839534|H,-3.8078495489,-1.3304480352,2.1319049134|H,-2.2288770056, -1.6109998004,1.6492560952|B,-3.7030953036,-2.0210764927,-0.0295955077 |N,-3.1327739585,-1.2145418602,1.3673767931||Version=IA32W-G09RevA.02| State=1-A1|HF=-82.7633187|RMSD=5.408e-009|RMSF=1.531e-004|Dipole=0.774 3587,1.0950793,1.8967511|Quadrupole=0.0907869,0.0453959,-0.1361828,-0. 0641976,-0.1111946,-0.1572487|PG=C03V [C3(B1N1),3SGV(H2)]||@ IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 06 20:52:28 2009.