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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 18-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\dd510\Computational module 2\3rdyearlab\NH3BH3_OPT_321g.ch k ----------------------------------- # 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; ------------------- NH3BH3 optimisation ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -0.00254 0.57377 0. H -0.33587 0.1023 -0.81646 H -0.33587 0.10243 0.81653 B 1.57746 0.57377 0. H 1.9708 -0.38974 -0.55618 H 1.9708 1.53719 -0.55633 H 1.9708 0.57386 1.11251 H -0.33587 1.51658 -0.00008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0 estimate D2E/DX2 ! ! R2 R(1,3) 1.0 estimate D2E/DX2 ! ! R3 R(1,4) 1.58 estimate D2E/DX2 ! ! R4 R(1,8) 1.0 estimate D2E/DX2 ! ! R5 R(4,5) 1.18 estimate D2E/DX2 ! ! R6 R(4,6) 1.18 estimate D2E/DX2 ! ! R7 R(4,7) 1.18 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -30.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 90.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -150.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 90.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -150.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -30.0 estimate D2E/DX2 ! ! D7 D(8,1,4,5) -150.0 estimate D2E/DX2 ! ! D8 D(8,1,4,6) -30.0 estimate D2E/DX2 ! ! D9 D(8,1,4,7) 90.0 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 7 0 -0.002537 0.573770 0.000000 2 1 0 -0.335870 0.102300 -0.816459 3 1 0 -0.335870 0.102432 0.816534 4 5 0 1.577463 0.573770 0.000000 5 1 0 1.970796 -0.389740 -0.556180 6 1 0 1.970796 1.537192 -0.556335 7 1 0 1.970796 0.573860 1.112515 8 1 0 -0.335870 1.516580 -0.000076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.632993 0.000000 4 B 1.580000 2.133010 2.133010 0.000000 5 H 2.265333 2.372880 2.728972 1.180000 0.000000 6 H 2.265333 2.728972 3.043685 1.180000 1.926932 7 H 2.265333 3.043685 2.372880 1.180000 1.926932 8 H 1.000000 1.632993 1.632993 2.133010 3.043685 6 7 8 6 H 0.000000 7 H 1.926932 0.000000 8 H 2.372880 2.728972 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 7 0 0.000000 0.000000 0.712222 2 1 0 0.471470 -0.816459 1.045556 3 1 0 0.471339 0.816534 1.045556 4 5 0 0.000000 0.000000 -0.867778 5 1 0 0.963511 -0.556180 -1.261111 6 1 0 -0.963421 -0.556335 -1.261111 7 1 0 -0.000089 1.112515 -1.261111 8 1 0 -0.942809 -0.000076 1.045556 --------------------------------------------------------------------- Rotational constants (GHZ): 78.6012635 18.9135390 18.9135390 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 41.7571001210 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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 (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (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=1053882. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7570973120 A.U. after 11 cycles Convg = 0.3325D-08 -V/T = 2.0073 ********************************************************************** 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) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33669 -6.60732 -0.97109 -0.57144 -0.57144 Alpha occ. eigenvalues -- -0.51783 -0.35795 -0.25706 -0.25706 Alpha virt. eigenvalues -- 0.05340 0.12425 0.12425 0.21880 0.24599 Alpha virt. eigenvalues -- 0.24599 0.35299 0.48853 0.48853 0.54287 Alpha virt. eigenvalues -- 0.81958 0.92044 0.92044 0.96875 1.15085 Alpha virt. eigenvalues -- 1.15085 1.24544 1.24544 1.24986 1.29709 Alpha virt. eigenvalues -- 2.45431 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.692107 0.317241 0.317241 0.152540 -0.022639 -0.022639 2 H 0.317241 0.404575 -0.022483 -0.028057 -0.005926 0.000056 3 H 0.317241 -0.022483 0.404575 -0.028057 0.000056 0.002828 4 B 0.152540 -0.028057 -0.028057 3.950898 0.426888 0.426888 5 H -0.022639 -0.005926 0.000056 0.426888 0.657915 -0.023834 6 H -0.022639 0.000056 0.002828 0.426888 -0.023834 0.657915 7 H -0.022639 0.002828 -0.005926 0.426888 -0.023834 -0.023834 8 H 0.317241 -0.022483 -0.022483 -0.028057 0.002828 -0.005926 7 8 1 N -0.022639 0.317241 2 H 0.002828 -0.022483 3 H -0.005926 -0.022483 4 B 0.426888 -0.028057 5 H -0.023834 0.002828 6 H -0.023834 -0.005926 7 H 0.657915 0.000056 8 H 0.000056 0.404575 Mulliken atomic charges: 1 1 N -0.728451 2 H 0.354250 3 H 0.354250 4 B -0.299931 5 H -0.011455 6 H -0.011455 7 H -0.011455 8 H 0.354250 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.334297 4 B -0.334297 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 113.0072 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 6.0193 Tot= 6.0193 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5950 YY= -15.5950 ZZ= -16.3557 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2536 YY= 0.2536 ZZ= -0.5071 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1106 YYY= -0.3587 ZZZ= 19.0030 XYY= 1.1106 XXY= 0.3587 XXZ= 8.1933 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1933 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.6349 YYYY= -32.6349 ZZZZ= -101.6466 XXXY= 0.0000 XXXZ= -1.1101 YYYX= 0.0000 YYYZ= 0.2785 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.8783 XXZZ= -22.2166 YYZZ= -22.2166 XXYZ= -0.2785 YYXZ= 1.1101 ZZXY= 0.0000 N-N= 4.175710012104D+01 E-N=-2.745872614644D+02 KE= 8.215879925329D+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 7 -0.004832036 0.000000000 0.000000000 2 1 -0.009517851 -0.010309870 -0.020198489 3 1 -0.009517851 -0.012337470 0.019027853 4 5 0.031607425 0.000000000 0.000000000 5 1 0.000592721 -0.015250472 -0.007657173 6 1 0.000592721 0.014256542 -0.009378709 7 1 0.000592721 0.000993929 0.017035883 8 1 -0.009517851 0.022647339 0.001170635 ------------------------------------------------------------------- Cartesian Forces: Max 0.031607425 RMS 0.012435911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033385589 RMS 0.011836379 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. ITU= 0 Eigenvalues --- 0.00230 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.25250 0.26185 0.26185 0.26185 Eigenvalues --- 0.47688 0.47688 0.47688 RFO step: Lambda=-1.22878008D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04816532 RMS(Int)= 0.00119827 Iteration 2 RMS(Cart)= 0.00113190 RMS(Int)= 0.00028771 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00028771 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028771 ClnCor: largest displacement from symmetrization is 1.51D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.02452 0.00000 0.05014 0.05014 1.93986 R2 1.88973 0.02452 0.00000 0.05014 0.05014 1.93986 R3 2.98577 0.03339 0.00000 0.12608 0.12608 3.11185 R4 1.88973 0.02452 0.00000 0.05014 0.05014 1.93986 R5 2.22988 0.01626 0.00000 0.05931 0.05931 2.28919 R6 2.22988 0.01626 0.00000 0.05931 0.05931 2.28919 R7 2.22988 0.01626 0.00000 0.05931 0.05931 2.28919 A1 1.91063 -0.00135 0.00000 -0.00781 -0.00784 1.90279 A2 1.91063 0.00135 0.00000 0.00781 0.00778 1.91841 A3 1.91063 -0.00135 0.00000 -0.00781 -0.00784 1.90279 A4 1.91063 0.00135 0.00000 0.00781 0.00778 1.91841 A5 1.91063 -0.00135 0.00000 -0.00781 -0.00784 1.90279 A6 1.91063 0.00135 0.00000 0.00781 0.00778 1.91841 A7 1.91063 -0.00571 0.00000 -0.03313 -0.03373 1.87690 A8 1.91063 -0.00571 0.00000 -0.03313 -0.03373 1.87690 A9 1.91063 -0.00571 0.00000 -0.03313 -0.03373 1.87690 A10 1.91063 0.00571 0.00000 0.03313 0.03249 1.94312 A11 1.91063 0.00571 0.00000 0.03313 0.03249 1.94312 A12 1.91063 0.00571 0.00000 0.03313 0.03249 1.94312 D1 -0.52360 -0.00070 0.00000 -0.04771 -0.04771 -0.57131 D2 1.57080 -0.00070 0.00000 -0.04771 -0.04771 1.52309 D3 -2.61799 -0.00070 0.00000 -0.04771 -0.04771 -2.66570 D4 1.57080 -0.00070 0.00000 -0.04771 -0.04771 1.52309 D5 -2.61799 -0.00070 0.00000 -0.04771 -0.04771 -2.66570 D6 -0.52360 -0.00070 0.00000 -0.04771 -0.04771 -0.57131 D7 -2.61799 -0.00070 0.00000 -0.04771 -0.04771 -2.66570 D8 -0.52360 -0.00070 0.00000 -0.04771 -0.04771 -0.57131 D9 1.57080 -0.00070 0.00000 -0.04771 -0.04771 1.52309 Item Value Threshold Converged? Maximum Force 0.033386 0.000450 NO RMS Force 0.011836 0.000300 NO Maximum Displacement 0.094679 0.001800 NO RMS Displacement 0.047972 0.001200 NO Predicted change in Energy=-6.521081D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.019156 0.573770 0.000000 2 1 0 -0.368851 0.114671 -0.848944 3 1 0 -0.368851 0.068114 0.822064 4 5 0 1.627565 0.573770 0.000000 5 1 0 1.992617 -0.437822 -0.557561 6 1 0 1.992617 1.562429 -0.597284 7 1 0 1.992617 0.596704 1.154845 8 1 0 -0.368851 1.538527 0.026880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.026530 0.000000 3 H 1.026530 1.671656 0.000000 4 B 1.646721 2.217466 2.217466 0.000000 5 H 2.319789 2.442679 2.781343 1.211386 0.000000 6 H 2.319789 2.781343 3.134335 1.211386 2.000645 7 H 2.319789 3.134335 2.442679 1.211386 2.000645 8 H 1.026530 1.671656 1.671656 2.217466 3.134335 6 7 8 6 H 0.000000 7 H 2.000645 0.000000 8 H 2.442679 2.781343 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 7 0 0.000000 0.000000 0.734435 2 1 0 0.459099 -0.848944 1.084131 3 1 0 0.505657 0.822064 1.084131 4 5 0 0.000000 0.000000 -0.912286 5 1 0 1.011592 -0.557561 -1.277337 6 1 0 -0.988659 -0.597284 -1.277337 7 1 0 -0.022934 1.154845 -1.277337 8 1 0 -0.964756 0.026880 1.084131 --------------------------------------------------------------------- Rotational constants (GHZ): 73.7758012 17.6558808 17.6558808 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 40.4657674278 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) 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=1053882. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7642884718 A.U. after 10 cycles Convg = 0.7531D-08 -V/T = 2.0109 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 7 -0.007691496 0.000000000 0.000000000 2 1 -0.000471628 0.000398197 -0.001329803 3 1 -0.000471628 -0.001350742 0.000320052 4 5 0.017681586 0.000000000 0.000000000 5 1 -0.002858402 -0.001793374 -0.000051216 6 1 -0.002858402 0.000941042 -0.001527499 7 1 -0.002858402 0.000852332 0.001578716 8 1 -0.000471628 0.000952544 0.001009750 ------------------------------------------------------------------- Cartesian Forces: Max 0.017681586 RMS 0.004145346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009106380 RMS 0.002521925 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= -7.19D-03 DEPred=-6.52D-03 R= 1.10D+00 SS= 1.41D+00 RLast= 2.48D-01 DXNew= 5.0454D-01 7.4351D-01 Trust test= 1.10D+00 RLast= 2.48D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05633 0.05633 0.06073 0.06073 Eigenvalues --- 0.13553 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16025 0.23137 0.26185 0.26185 0.27446 Eigenvalues --- 0.47688 0.47688 0.49962 RFO step: Lambda=-2.24679438D-03 EMin= 2.29890939D-03 Quartic linear search produced a step of 0.28705. Iteration 1 RMS(Cart)= 0.09290132 RMS(Int)= 0.00623436 Iteration 2 RMS(Cart)= 0.00585589 RMS(Int)= 0.00042021 Iteration 3 RMS(Cart)= 0.00001927 RMS(Int)= 0.00041965 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041965 ClnCor: largest displacement from symmetrization is 1.79D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93986 0.00108 0.01439 -0.00838 0.00601 1.94587 R2 1.93986 0.00108 0.01439 -0.00838 0.00601 1.94587 R3 3.11185 0.00911 0.03619 0.01782 0.05401 3.16586 R4 1.93986 0.00108 0.01439 -0.00838 0.00601 1.94587 R5 2.28919 0.00066 0.01703 -0.00979 0.00723 2.29642 R6 2.28919 0.00066 0.01703 -0.00979 0.00723 2.29642 R7 2.28919 0.00066 0.01703 -0.00979 0.00723 2.29642 A1 1.90279 -0.00011 -0.00225 0.00083 -0.00143 1.90136 A2 1.91841 0.00010 0.00223 -0.00081 0.00141 1.91982 A3 1.90279 -0.00011 -0.00225 0.00083 -0.00143 1.90136 A4 1.91841 0.00010 0.00223 -0.00081 0.00141 1.91982 A5 1.90279 -0.00011 -0.00225 0.00083 -0.00143 1.90136 A6 1.91841 0.00010 0.00223 -0.00081 0.00141 1.91982 A7 1.87690 -0.00395 -0.00968 -0.02366 -0.03416 1.84274 A8 1.87690 -0.00395 -0.00968 -0.02366 -0.03416 1.84274 A9 1.87690 -0.00395 -0.00968 -0.02366 -0.03416 1.84274 A10 1.94312 0.00366 0.00933 0.02189 0.03024 1.97336 A11 1.94312 0.00366 0.00933 0.02189 0.03024 1.97336 A12 1.94312 0.00366 0.00933 0.02189 0.03024 1.97336 D1 -0.57131 -0.00060 -0.01370 -0.19107 -0.20477 -0.77608 D2 1.52309 -0.00060 -0.01370 -0.19107 -0.20477 1.31832 D3 -2.66570 -0.00060 -0.01370 -0.19107 -0.20477 -2.87047 D4 1.52309 -0.00060 -0.01370 -0.19107 -0.20477 1.31832 D5 -2.66570 -0.00060 -0.01370 -0.19107 -0.20477 -2.87047 D6 -0.57131 -0.00060 -0.01370 -0.19107 -0.20477 -0.77608 D7 -2.66570 -0.00060 -0.01370 -0.19107 -0.20477 -2.87047 D8 -0.57131 -0.00060 -0.01370 -0.19107 -0.20477 -0.77608 D9 1.52309 -0.00060 -0.01370 -0.19107 -0.20477 1.31832 Item Value Threshold Converged? Maximum Force 0.009106 0.000450 NO RMS Force 0.002522 0.000300 NO Maximum Displacement 0.220442 0.001800 NO RMS Displacement 0.095348 0.001200 NO Predicted change in Energy=-1.265524D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.018039 0.573770 0.000000 2 1 0 -0.370182 0.219613 -0.900485 3 1 0 -0.370182 -0.028994 0.756952 4 5 0 1.657263 0.573770 0.000000 5 1 0 1.983675 -0.495049 -0.477309 6 1 0 1.983675 1.521541 -0.686970 7 1 0 1.983675 0.694819 1.164279 8 1 0 -0.370182 1.530692 0.143533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.029711 0.000000 3 H 1.029711 1.675978 0.000000 4 B 1.675302 2.246515 2.246515 0.000000 5 H 2.318849 2.496089 2.698379 1.215213 0.000000 6 H 2.318849 2.698379 3.166972 1.215213 2.027460 7 H 2.318849 3.166972 2.496089 1.215213 2.027460 8 H 1.029711 1.675978 1.675978 2.246515 3.166972 6 7 8 6 H 0.000000 7 H 2.027460 0.000000 8 H 2.496089 2.698379 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 7 0 0.000000 0.000000 0.740290 2 1 0 0.354157 -0.900485 1.092433 3 1 0 0.602764 0.756952 1.092433 4 5 0 0.000000 0.000000 -0.935012 5 1 0 1.068819 -0.477309 -1.261424 6 1 0 -0.947771 -0.686970 -1.261424 7 1 0 -0.121048 1.164279 -1.261424 8 1 0 -0.956922 0.143533 1.092433 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4699072 17.3082416 17.3082416 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 40.1609457042 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) 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=1053882. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7659957201 A.U. after 10 cycles Convg = 0.5740D-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 7 -0.004885636 0.000000000 0.000000000 2 1 0.000936249 0.001054277 0.000763450 3 1 0.000936249 0.000134028 -0.001294755 4 5 0.005042865 0.000000000 0.000000000 5 1 -0.000988658 0.000803170 0.000989382 6 1 -0.000988658 -0.001258415 0.000200875 7 1 -0.000988658 0.000455245 -0.001190257 8 1 0.000936249 -0.001188305 0.000531306 ------------------------------------------------------------------- Cartesian Forces: Max 0.005042865 RMS 0.001643382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002076891 RMS 0.000891696 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 Update second derivatives using D2CorX and points 2 3 DE= -1.71D-03 DEPred=-1.27D-03 R= 1.35D+00 SS= 1.41D+00 RLast= 6.22D-01 DXNew= 8.4853D-01 1.8658D+00 Trust test= 1.35D+00 RLast= 6.22D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00143 0.05618 0.05618 0.06428 0.06428 Eigenvalues --- 0.13175 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16239 0.22715 0.26185 0.26185 0.27886 Eigenvalues --- 0.47688 0.47688 0.50925 RFO step: Lambda=-4.08875104D-04 EMin= 1.42887547D-03 Quartic linear search produced a step of 0.60593. Iteration 1 RMS(Cart)= 0.09249530 RMS(Int)= 0.01844130 Iteration 2 RMS(Cart)= 0.01533377 RMS(Int)= 0.00032499 Iteration 3 RMS(Cart)= 0.00013856 RMS(Int)= 0.00029422 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00029422 ClnCor: largest displacement from symmetrization is 1.49D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94587 -0.00135 0.00364 -0.00536 -0.00172 1.94416 R2 1.94587 -0.00135 0.00364 -0.00536 -0.00172 1.94416 R3 3.16586 0.00208 0.03273 -0.00605 0.02668 3.19254 R4 1.94587 -0.00135 0.00364 -0.00536 -0.00172 1.94416 R5 2.29642 -0.00136 0.00438 -0.00892 -0.00454 2.29188 R6 2.29642 -0.00136 0.00438 -0.00892 -0.00454 2.29188 R7 2.29642 -0.00136 0.00438 -0.00892 -0.00454 2.29188 A1 1.90136 0.00049 -0.00087 0.00501 0.00413 1.90548 A2 1.91982 -0.00048 0.00085 -0.00491 -0.00407 1.91575 A3 1.90136 0.00049 -0.00087 0.00501 0.00413 1.90548 A4 1.91982 -0.00048 0.00085 -0.00491 -0.00407 1.91575 A5 1.90136 0.00049 -0.00087 0.00501 0.00413 1.90548 A6 1.91982 -0.00048 0.00085 -0.00491 -0.00407 1.91575 A7 1.84274 -0.00087 -0.02070 0.00536 -0.01590 1.82684 A8 1.84274 -0.00087 -0.02070 0.00536 -0.01590 1.82684 A9 1.84274 -0.00087 -0.02070 0.00536 -0.01590 1.82684 A10 1.97336 0.00073 0.01832 -0.00452 0.01310 1.98645 A11 1.97336 0.00073 0.01832 -0.00452 0.01310 1.98645 A12 1.97336 0.00073 0.01832 -0.00452 0.01310 1.98645 D1 -0.77608 -0.00043 -0.12408 -0.10635 -0.23043 -1.00651 D2 1.31832 -0.00043 -0.12408 -0.10635 -0.23043 1.08789 D3 -2.87047 -0.00043 -0.12408 -0.10635 -0.23043 -3.10090 D4 1.31832 -0.00043 -0.12408 -0.10635 -0.23043 1.08789 D5 -2.87047 -0.00043 -0.12408 -0.10635 -0.23043 -3.10090 D6 -0.77608 -0.00043 -0.12408 -0.10635 -0.23043 -1.00651 D7 -2.87047 -0.00043 -0.12408 -0.10635 -0.23043 -3.10090 D8 -0.77608 -0.00043 -0.12408 -0.10635 -0.23043 -1.00651 D9 1.31832 -0.00043 -0.12408 -0.10635 -0.23043 1.08789 Item Value Threshold Converged? Maximum Force 0.002077 0.000450 NO RMS Force 0.000892 0.000300 NO Maximum Displacement 0.244471 0.001800 NO RMS Displacement 0.106508 0.001200 NO Predicted change in Energy=-6.606883D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.019466 0.573770 0.000000 2 1 0 -0.367363 0.345640 -0.940936 3 1 0 -0.367363 -0.127039 0.668035 4 5 0 1.669951 0.573770 0.000000 5 1 0 1.977103 -0.537547 -0.376225 6 1 0 1.977103 1.455249 -0.774317 7 1 0 1.977103 0.803609 1.150541 8 1 0 -0.367363 1.502710 0.272901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.028803 0.000000 3 H 1.028803 1.676965 0.000000 4 B 1.689418 2.255672 2.255672 0.000000 5 H 2.315785 2.568159 2.599138 1.212812 0.000000 6 H 2.315785 2.599138 3.174986 1.212812 2.032170 7 H 2.315785 3.174986 2.568159 1.212812 2.032170 8 H 1.028803 1.676965 1.676965 2.255672 3.174986 6 7 8 6 H 0.000000 7 H 2.032170 0.000000 8 H 2.568159 2.599138 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 7 0 0.000000 0.000000 0.744062 2 1 0 0.228130 -0.940936 1.091958 3 1 0 0.700809 0.668035 1.091958 4 5 0 0.000000 0.000000 -0.945356 5 1 0 1.111317 -0.376225 -1.252508 6 1 0 -0.881479 -0.774317 -1.252508 7 1 0 -0.229838 1.150541 -1.252508 8 1 0 -0.928940 0.272901 1.091958 --------------------------------------------------------------------- Rotational constants (GHZ): 72.2357286 17.1718638 17.1718638 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 40.0839979286 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) 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=1053882. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7665850333 A.U. after 10 cycles Convg = 0.7731D-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 7 -0.001077258 0.000000000 0.000000000 2 1 0.000599034 0.000262253 0.000594988 3 1 0.000599034 0.000384148 -0.000524612 4 5 -0.001719803 0.000000000 0.000000000 5 1 0.000333319 0.000500842 0.000273487 6 1 0.000333319 -0.000487267 0.000296999 7 1 0.000333319 -0.000013575 -0.000570485 8 1 0.000599034 -0.000646401 -0.000070376 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719803 RMS 0.000569112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000804892 RMS 0.000458483 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -5.89D-04 DEPred=-6.61D-04 R= 8.92D-01 SS= 1.41D+00 RLast= 6.93D-01 DXNew= 1.4270D+00 2.0785D+00 Trust test= 8.92D-01 RLast= 6.93D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00170 0.05661 0.05661 0.06590 0.06590 Eigenvalues --- 0.13989 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16256 0.22725 0.26185 0.26185 0.27541 Eigenvalues --- 0.47688 0.47688 0.50183 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.33442306D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10034 -0.10034 Iteration 1 RMS(Cart)= 0.01766717 RMS(Int)= 0.00017571 Iteration 2 RMS(Cart)= 0.00017887 RMS(Int)= 0.00001324 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001324 ClnCor: largest displacement from symmetrization is 3.11D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.94416 -0.00080 -0.00017 -0.00171 -0.00188 1.94227 R2 1.94416 -0.00080 -0.00017 -0.00171 -0.00188 1.94227 R3 3.19254 -0.00072 0.00268 -0.00517 -0.00249 3.19004 R4 1.94416 -0.00080 -0.00017 -0.00171 -0.00188 1.94227 R5 2.29188 -0.00046 -0.00046 -0.00144 -0.00190 2.28999 R6 2.29188 -0.00046 -0.00046 -0.00144 -0.00190 2.28999 R7 2.29188 -0.00046 -0.00046 -0.00144 -0.00190 2.28999 A1 1.90548 0.00034 0.00041 0.00186 0.00227 1.90776 A2 1.91575 -0.00033 -0.00041 -0.00184 -0.00225 1.91350 A3 1.90548 0.00034 0.00041 0.00186 0.00227 1.90776 A4 1.91575 -0.00033 -0.00041 -0.00184 -0.00225 1.91350 A5 1.90548 0.00034 0.00041 0.00186 0.00227 1.90776 A6 1.91575 -0.00033 -0.00041 -0.00184 -0.00225 1.91350 A7 1.82684 0.00065 -0.00160 0.00549 0.00387 1.83071 A8 1.82684 0.00065 -0.00160 0.00549 0.00387 1.83071 A9 1.82684 0.00065 -0.00160 0.00549 0.00387 1.83071 A10 1.98645 -0.00052 0.00131 -0.00441 -0.00313 1.98333 A11 1.98645 -0.00052 0.00131 -0.00441 -0.00313 1.98333 A12 1.98645 -0.00052 0.00131 -0.00441 -0.00313 1.98333 D1 -1.00651 -0.00007 -0.02312 -0.01489 -0.03801 -1.04452 D2 1.08789 -0.00007 -0.02312 -0.01489 -0.03801 1.04988 D3 -3.10090 -0.00007 -0.02312 -0.01489 -0.03801 -3.13891 D4 1.08789 -0.00007 -0.02312 -0.01489 -0.03801 1.04988 D5 -3.10090 -0.00007 -0.02312 -0.01489 -0.03801 -3.13891 D6 -1.00651 -0.00007 -0.02312 -0.01489 -0.03801 -1.04452 D7 -3.10090 -0.00007 -0.02312 -0.01489 -0.03801 -3.13891 D8 -1.00651 -0.00007 -0.02312 -0.01489 -0.03801 -1.04452 D9 1.08789 -0.00007 -0.02312 -0.01489 -0.03801 1.04988 Item Value Threshold Converged? Maximum Force 0.000805 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 0.040349 0.001800 NO RMS Displacement 0.017668 0.001200 NO Predicted change in Energy=-2.511017D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.021355 0.573770 0.000000 2 1 0 -0.366735 0.366992 -0.945698 3 1 0 -0.366735 -0.141838 0.651925 4 5 0 1.666743 0.573770 0.000000 5 1 0 1.978174 -0.541152 -0.358387 6 1 0 1.978174 1.441604 -0.786357 7 1 0 1.978174 0.820859 1.144744 8 1 0 -0.366735 1.496158 0.293773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.027808 0.000000 3 H 1.027808 1.676694 0.000000 4 B 1.688099 2.252140 2.252140 0.000000 5 H 2.317242 2.582297 2.584333 1.211809 0.000000 6 H 2.317242 2.584333 3.174042 1.211809 2.028418 7 H 2.317242 3.174042 2.582297 1.211809 2.028418 8 H 1.027808 1.676694 1.676694 2.252140 3.174042 6 7 8 6 H 0.000000 7 H 2.028418 0.000000 8 H 2.582297 2.584333 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 7 0 0.000000 0.000000 0.744608 2 1 0 0.206779 -0.945698 1.089988 3 1 0 0.715609 0.651925 1.089988 4 5 0 0.000000 0.000000 -0.943491 5 1 0 1.114922 -0.358387 -1.254921 6 1 0 -0.867833 -0.786357 -1.254921 7 1 0 -0.247089 1.144744 -1.254921 8 1 0 -0.922388 0.293773 1.089988 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4041118 17.1892636 17.1892636 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 40.1128080810 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) 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=1053882. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7666142242 A.U. after 9 cycles Convg = 0.6382D-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 7 0.000184631 0.000000000 0.000000000 2 1 0.000155384 0.000021977 0.000064907 3 1 0.000155384 0.000045223 -0.000051486 4 5 -0.000913902 0.000000000 0.000000000 5 1 0.000087706 0.000008873 0.000013846 6 1 0.000087706 -0.000016428 0.000000761 7 1 0.000087706 0.000007555 -0.000014607 8 1 0.000155384 -0.000067199 -0.000013421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913902 RMS 0.000202043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000650784 RMS 0.000149267 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 4 5 DE= -2.92D-05 DEPred=-2.51D-05 R= 1.16D+00 SS= 1.41D+00 RLast= 1.15D-01 DXNew= 2.4000D+00 3.4384D-01 Trust test= 1.16D+00 RLast= 1.15D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00175 0.05685 0.05685 0.06551 0.06551 Eigenvalues --- 0.11827 0.15372 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.23073 0.26185 0.26185 0.27791 Eigenvalues --- 0.47688 0.47688 0.49879 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.59755792D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28819 -0.32923 0.04104 Iteration 1 RMS(Cart)= 0.00169983 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 ClnCor: largest displacement from symmetrization is 4.84D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.94227 -0.00012 -0.00047 0.00006 -0.00041 1.94186 R2 1.94227 -0.00012 -0.00047 0.00006 -0.00041 1.94186 R3 3.19004 -0.00065 -0.00181 -0.00229 -0.00411 3.18594 R4 1.94227 -0.00012 -0.00047 0.00006 -0.00041 1.94186 R5 2.28999 0.00001 -0.00036 0.00036 0.00000 2.28998 R6 2.28999 0.00001 -0.00036 0.00036 0.00000 2.28998 R7 2.28999 0.00001 -0.00036 0.00036 0.00000 2.28998 A1 1.90776 0.00012 0.00049 0.00046 0.00094 1.90870 A2 1.91350 -0.00012 -0.00048 -0.00045 -0.00094 1.91257 A3 1.90776 0.00012 0.00049 0.00046 0.00094 1.90870 A4 1.91350 -0.00012 -0.00048 -0.00045 -0.00094 1.91257 A5 1.90776 0.00012 0.00049 0.00046 0.00094 1.90870 A6 1.91350 -0.00012 -0.00048 -0.00045 -0.00094 1.91257 A7 1.83071 0.00012 0.00177 -0.00035 0.00141 1.83212 A8 1.83071 0.00012 0.00177 -0.00035 0.00141 1.83212 A9 1.83071 0.00012 0.00177 -0.00035 0.00141 1.83212 A10 1.98333 -0.00010 -0.00144 0.00029 -0.00115 1.98218 A11 1.98333 -0.00010 -0.00144 0.00029 -0.00115 1.98218 A12 1.98333 -0.00010 -0.00144 0.00029 -0.00115 1.98218 D1 -1.04452 -0.00001 -0.00150 -0.00137 -0.00287 -1.04738 D2 1.04988 -0.00001 -0.00150 -0.00137 -0.00287 1.04701 D3 -3.13891 -0.00001 -0.00150 -0.00137 -0.00287 3.14141 D4 1.04988 -0.00001 -0.00150 -0.00137 -0.00287 1.04701 D5 -3.13891 -0.00001 -0.00150 -0.00137 -0.00287 3.14141 D6 -1.04452 -0.00001 -0.00150 -0.00137 -0.00287 -1.04738 D7 -3.13891 -0.00001 -0.00150 -0.00137 -0.00287 3.14141 D8 -1.04452 -0.00001 -0.00150 -0.00137 -0.00287 -1.04738 D9 1.04988 -0.00001 -0.00150 -0.00137 -0.00287 1.04701 Item Value Threshold Converged? Maximum Force 0.000651 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.003918 0.001800 NO RMS Displacement 0.001700 0.001200 NO Predicted change in Energy=-2.173978D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.021256 0.573770 0.000000 2 1 0 -0.365657 0.368577 -0.946163 3 1 0 -0.365657 -0.143034 0.650784 4 5 0 1.664670 0.573770 0.000000 5 1 0 1.977754 -0.541146 -0.356955 6 1 0 1.977754 1.440361 -0.787069 7 1 0 1.977754 0.822097 1.144024 8 1 0 -0.365657 1.495768 0.295379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.027590 0.000000 3 H 1.027590 1.676898 0.000000 4 B 1.685926 2.249346 2.249346 0.000000 5 H 2.316571 2.581926 2.581784 1.211808 0.000000 6 H 2.316571 2.581784 3.172718 1.211808 2.027651 7 H 2.316571 3.172718 2.581926 1.211808 2.027651 8 H 1.027590 1.676898 1.676898 2.249346 3.172718 6 7 8 6 H 0.000000 7 H 2.027651 0.000000 8 H 2.581926 2.581784 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 7 0 0.000000 0.000000 0.744081 2 1 0 0.205194 -0.946163 1.088482 3 1 0 0.716804 0.650784 1.088482 4 5 0 0.000000 0.000000 -0.941845 5 1 0 1.114917 -0.356955 -1.254930 6 1 0 -0.866590 -0.787069 -1.254930 7 1 0 -0.248327 1.144024 -1.254930 8 1 0 -0.921998 0.295379 1.088482 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4294970 17.2220899 17.2220899 Standard basis: 3-21G (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 40.1361004555 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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) (A) (E) (E) (A) (E) (E) (A) (E) (E) (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=1053882. SCF Done: E(RB3LYP) = -82.7666168412 A.U. after 7 cycles Convg = 0.8528D-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 7 0.000250661 0.000000000 0.000000000 2 1 -0.000021033 -0.000005295 -0.000022460 3 1 -0.000021033 -0.000016803 0.000015815 4 5 -0.000228401 0.000000000 0.000000000 5 1 0.000013613 -0.000034845 -0.000007085 6 1 0.000013613 0.000023558 -0.000026634 7 1 0.000013613 0.000011286 0.000033719 8 1 -0.000021033 0.000022098 0.000006644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250661 RMS 0.000071377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000187563 RMS 0.000039145 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 4 5 6 DE= -2.62D-06 DEPred=-2.17D-06 R= 1.20D+00 SS= 1.41D+00 RLast= 1.03D-02 DXNew= 2.4000D+00 3.0964D-02 Trust test= 1.20D+00 RLast= 1.03D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00180 0.05695 0.05695 0.06536 0.06536 Eigenvalues --- 0.10009 0.15894 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21245 0.26185 0.26185 0.27940 Eigenvalues --- 0.47688 0.47688 0.51193 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.03255027D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31242 -0.36412 0.05540 -0.00369 Iteration 1 RMS(Cart)= 0.00031443 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 2.58D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.94186 0.00003 -0.00004 0.00006 0.00002 1.94189 R2 1.94186 0.00003 -0.00004 0.00006 0.00002 1.94189 R3 3.18594 -0.00019 -0.00106 -0.00034 -0.00140 3.18454 R4 1.94186 0.00003 -0.00004 0.00006 0.00002 1.94189 R5 2.28998 0.00004 0.00008 0.00008 0.00016 2.29014 R6 2.28998 0.00004 0.00008 0.00008 0.00016 2.29014 R7 2.28998 0.00004 0.00008 0.00008 0.00016 2.29014 A1 1.90870 -0.00001 0.00019 -0.00024 -0.00005 1.90865 A2 1.91257 0.00001 -0.00019 0.00024 0.00005 1.91261 A3 1.90870 -0.00001 0.00019 -0.00024 -0.00005 1.90865 A4 1.91257 0.00001 -0.00019 0.00024 0.00005 1.91261 A5 1.90870 -0.00001 0.00019 -0.00024 -0.00005 1.90865 A6 1.91257 0.00001 -0.00019 0.00024 0.00005 1.91261 A7 1.83212 0.00001 0.00018 0.00006 0.00025 1.83237 A8 1.83212 0.00001 0.00018 0.00006 0.00025 1.83237 A9 1.83212 0.00001 0.00018 0.00006 0.00025 1.83237 A10 1.98218 0.00000 -0.00015 -0.00005 -0.00020 1.98198 A11 1.98218 0.00000 -0.00015 -0.00005 -0.00020 1.98198 A12 1.98218 0.00000 -0.00015 -0.00005 -0.00020 1.98198 D1 -1.04738 0.00000 0.00022 -0.00061 -0.00039 -1.04778 D2 1.04701 0.00000 0.00022 -0.00061 -0.00039 1.04662 D3 3.14141 0.00000 0.00022 -0.00061 -0.00039 3.14101 D4 1.04701 0.00000 0.00022 -0.00061 -0.00039 1.04662 D5 3.14141 0.00000 0.00022 -0.00061 -0.00039 3.14101 D6 -1.04738 0.00000 0.00022 -0.00061 -0.00039 -1.04778 D7 3.14141 0.00000 0.00022 -0.00061 -0.00039 3.14101 D8 -1.04738 0.00000 0.00022 -0.00061 -0.00039 -1.04778 D9 1.04701 0.00000 0.00022 -0.00061 -0.00039 1.04662 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000882 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-1.372639D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0276 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0276 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6859 -DE/DX = -0.0002 ! ! R4 R(1,8) 1.0276 -DE/DX = 0.0 ! ! R5 R(4,5) 1.2118 -DE/DX = 0.0 ! ! R6 R(4,6) 1.2118 -DE/DX = 0.0 ! ! R7 R(4,7) 1.2118 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.3603 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.5819 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.3603 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.5819 -DE/DX = 0.0 ! ! A5 A(3,1,8) 109.3603 -DE/DX = 0.0 ! ! A6 A(4,1,8) 109.5819 -DE/DX = 0.0 ! ! A7 A(1,4,5) 104.9729 -DE/DX = 0.0 ! ! A8 A(1,4,6) 104.9729 -DE/DX = 0.0 ! ! A9 A(1,4,7) 104.9729 -DE/DX = 0.0 ! ! A10 A(5,4,6) 113.5703 -DE/DX = 0.0 ! ! A11 A(5,4,7) 113.5703 -DE/DX = 0.0 ! ! A12 A(6,4,7) 113.5703 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -60.0107 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 59.9893 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 179.9893 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 59.9893 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 179.9893 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -60.0107 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) 179.9893 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) -60.0107 -DE/DX = 0.0 ! ! D9 D(8,1,4,7) 59.9893 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.021256 0.573770 0.000000 2 1 0 -0.365657 0.368577 -0.946163 3 1 0 -0.365657 -0.143034 0.650784 4 5 0 1.664670 0.573770 0.000000 5 1 0 1.977754 -0.541146 -0.356955 6 1 0 1.977754 1.440361 -0.787069 7 1 0 1.977754 0.822097 1.144024 8 1 0 -0.365657 1.495768 0.295379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.027590 0.000000 3 H 1.027590 1.676898 0.000000 4 B 1.685926 2.249346 2.249346 0.000000 5 H 2.316571 2.581926 2.581784 1.211808 0.000000 6 H 2.316571 2.581784 3.172718 1.211808 2.027651 7 H 2.316571 3.172718 2.581926 1.211808 2.027651 8 H 1.027590 1.676898 1.676898 2.249346 3.172718 6 7 8 6 H 0.000000 7 H 2.027651 0.000000 8 H 2.581926 2.581784 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 7 0 0.000000 0.000000 0.744081 2 1 0 0.205194 -0.946163 1.088482 3 1 0 0.716804 0.650784 1.088482 4 5 0 0.000000 0.000000 -0.941845 5 1 0 1.114917 -0.356955 -1.254930 6 1 0 -0.866590 -0.787069 -1.254930 7 1 0 -0.248327 1.144024 -1.254930 8 1 0 -0.921998 0.295379 1.088482 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4294970 17.2220899 17.2220899 ********************************************************************** 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) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33635 -6.62755 -0.94733 -0.55194 -0.55194 Alpha occ. eigenvalues -- -0.49981 -0.34462 -0.26572 -0.26572 Alpha virt. eigenvalues -- 0.04585 0.12413 0.12413 0.18598 0.23809 Alpha virt. eigenvalues -- 0.23809 0.31679 0.48407 0.48407 0.52790 Alpha virt. eigenvalues -- 0.83462 0.91393 0.91393 0.94500 1.12222 Alpha virt. eigenvalues -- 1.12222 1.21412 1.24850 1.24850 1.28691 Alpha virt. eigenvalues -- 2.40447 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.681679 0.310272 0.310272 0.162106 -0.022101 -0.022101 2 H 0.310272 0.418472 -0.022618 -0.024999 -0.001824 -0.001826 3 H 0.310272 -0.022618 0.418472 -0.024999 -0.001826 0.002240 4 B 0.162106 -0.024999 -0.024999 3.903380 0.417578 0.417578 5 H -0.022101 -0.001824 -0.001826 0.417578 0.674815 -0.021578 6 H -0.022101 -0.001826 0.002240 0.417578 -0.021578 0.674815 7 H -0.022101 0.002240 -0.001824 0.417578 -0.021578 -0.021578 8 H 0.310272 -0.022618 -0.022618 -0.024999 0.002240 -0.001824 7 8 1 N -0.022101 0.310272 2 H 0.002240 -0.022618 3 H -0.001824 -0.022618 4 B 0.417578 -0.024999 5 H -0.021578 0.002240 6 H -0.021578 -0.001824 7 H 0.674815 -0.001826 8 H -0.001826 0.418472 Mulliken atomic charges: 1 1 N -0.708295 2 H 0.342900 3 H 0.342900 4 B -0.243224 5 H -0.025727 6 H -0.025727 7 H -0.025727 8 H 0.342900 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.320403 4 B -0.320403 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 119.4998 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.8412 Tot= 5.8412 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.7385 YY= -15.7385 ZZ= -16.3154 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1923 YY= 0.1923 ZZ= -0.3846 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9053 YYY= -1.2138 ZZZ= 19.7774 XYY= 0.9053 XXY= 1.2138 XXZ= 8.4957 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.4957 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3923 YYYY= -34.3923 ZZZZ= -109.7597 XXXY= 0.0000 XXXZ= -0.5616 YYYX= 0.0000 YYYZ= -0.7535 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4641 XXZZ= -23.8408 YYZZ= -23.8408 XXYZ= 0.7535 YYXZ= 0.5616 ZZXY= 0.0000 N-N= 4.013610045550D+01 E-N=-2.712086208518D+02 KE= 8.184233731697D+01 1|1|UNPC-CHWS-138|FOpt|RB3LYP|3-21G|B1H6N1|DD510|18-Jan-2013|0||# opt b3lyp/3-21g geom=connectivity||NH3BH3 optimisation||0,1|N,-0.021256276 6,0.573770481,0.000000001|H,-0.365657263,0.3685769051,-0.9461628394|H, -0.3656572632,-0.143033787,0.6507842704|B,1.6646699468,0.5737704813,0. 0000000013|H,1.9777543434,-0.5411464811,-0.3569545494|H,1.9777543431,1 .4403606715,-0.7870691358|H,1.9777543429,0.8220972536,1.1440236893|H,- 0.3656572634,1.4957683247,0.2953785718||Version=EM64W-G09RevC.01|State =1-A|HF=-82.7666168|RMSD=8.528e-010|RMSF=7.138e-005|Dipole=-2.2981087, 0.,0.|Quadrupole=-0.2859414,0.1429707,0.1429707,0.,0.,0.|PG=C03 [C3(B1 N1),X(H6)]||@ Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 18 13:42:08 2013.