Entering Link 1 = C:\G09W\l1.exe PID= 3188. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 18-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\dd510\Computational module 2\3rdyearlab\NH3BH3_OPT_631g_dp .chk ---------------------------------------- # opt b3lyp/6-31g(d,p) 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=1,6=6,7=101,11=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=1,6=6,7=101,11=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. 0. 0.74408 H 0.20519 -0.94616 1.08848 H 0.7168 0.65078 1.08848 B 0. 0. -0.94185 H 1.11492 -0.35696 -1.25493 H -0.86659 -0.78707 -1.25493 H -0.24833 1.14402 -1.25493 H -0.922 0.29538 1.08848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0276 estimate D2E/DX2 ! ! R2 R(1,3) 1.0276 estimate D2E/DX2 ! ! R3 R(1,4) 1.6859 estimate D2E/DX2 ! ! R4 R(1,8) 1.0276 estimate D2E/DX2 ! ! R5 R(4,5) 1.2118 estimate D2E/DX2 ! ! R6 R(4,6) 1.2118 estimate D2E/DX2 ! ! R7 R(4,7) 1.2118 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.3603 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.5819 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.3603 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.5819 estimate D2E/DX2 ! ! A5 A(3,1,8) 109.3603 estimate D2E/DX2 ! ! A6 A(4,1,8) 109.5819 estimate D2E/DX2 ! ! A7 A(1,4,5) 104.9729 estimate D2E/DX2 ! ! A8 A(1,4,6) 104.9729 estimate D2E/DX2 ! ! A9 A(1,4,7) 104.9729 estimate D2E/DX2 ! ! A10 A(5,4,6) 113.5703 estimate D2E/DX2 ! ! A11 A(5,4,7) 113.5703 estimate D2E/DX2 ! ! A12 A(6,4,7) 113.5703 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0106 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 59.9893 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 179.9893 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 59.9893 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 179.9893 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -60.0107 estimate D2E/DX2 ! ! D7 D(8,1,4,5) 179.9893 estimate D2E/DX2 ! ! D8 D(8,1,4,6) -60.0107 estimate D2E/DX2 ! ! D9 D(8,1,4,7) 59.9893 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 0.000000 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 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.027590 0.000000 3 H 1.027589 1.676897 0.000000 4 B 1.685926 2.249346 2.249346 0.000000 5 H 2.316571 2.581926 2.581785 1.211808 0.000000 6 H 2.316571 2.581785 3.172718 1.211808 2.027651 7 H 2.316571 3.172719 2.581926 1.211808 2.027652 8 H 1.027590 1.676898 1.676897 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 0.946163 0.205194 1.088482 3 1 0 -0.650785 0.716804 1.088482 4 5 0 0.000000 0.000000 -0.941845 5 1 0 0.356955 1.114917 -1.254930 6 1 0 0.787069 -0.866591 -1.254930 7 1 0 -1.144024 -0.248326 -1.254930 8 1 0 -0.295378 -0.921998 1.088482 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4294694 17.2220900 17.2220900 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 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. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1360962952 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=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) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (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=2651206. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2241526845 A.U. after 11 cycles Convg = 0.5738D-08 -V/T = 2.0112 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41448 -6.67626 -0.94077 -0.54610 -0.54610 Alpha occ. eigenvalues -- -0.49789 -0.34584 -0.26681 -0.26681 Alpha virt. eigenvalues -- 0.02598 0.10402 0.10402 0.18144 0.22021 Alpha virt. eigenvalues -- 0.22021 0.24731 0.45522 0.45522 0.47666 Alpha virt. eigenvalues -- 0.65627 0.65627 0.66523 0.77393 0.79739 Alpha virt. eigenvalues -- 0.79739 0.88839 0.95528 0.95528 0.99815 Alpha virt. eigenvalues -- 1.18458 1.18458 1.43341 1.54797 1.54797 Alpha virt. eigenvalues -- 1.65024 1.76143 1.76143 1.99113 2.08688 Alpha virt. eigenvalues -- 2.15487 2.15487 2.27437 2.27437 2.29046 Alpha virt. eigenvalues -- 2.44044 2.44044 2.45310 2.67327 2.69001 Alpha virt. eigenvalues -- 2.69001 2.89231 2.89231 3.03068 3.15430 Alpha virt. eigenvalues -- 3.21235 3.21235 3.37964 3.37964 3.64031 Alpha virt. eigenvalues -- 4.10510 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.490394 0.337021 0.337021 0.180203 -0.026724 -0.026724 2 H 0.337021 0.415129 -0.020337 -0.017455 -0.001273 -0.001274 3 H 0.337021 -0.020337 0.415129 -0.017455 -0.001274 0.003142 4 B 0.180203 -0.017455 -0.017455 3.589577 0.417187 0.417187 5 H -0.026724 -0.001273 -0.001274 0.417187 0.764773 -0.020301 6 H -0.026724 -0.001274 0.003142 0.417187 -0.020301 0.764773 7 H -0.026724 0.003142 -0.001273 0.417187 -0.020301 -0.020301 8 H 0.337021 -0.020337 -0.020337 -0.017455 0.003142 -0.001273 7 8 1 N -0.026724 0.337021 2 H 0.003142 -0.020337 3 H -0.001273 -0.020337 4 B 0.417187 -0.017455 5 H -0.020301 0.003142 6 H -0.020301 -0.001273 7 H 0.764773 -0.001274 8 H -0.001274 0.415129 Mulliken atomic charges: 1 1 N -0.601488 2 H 0.305384 3 H 0.305384 4 B 0.031026 5 H -0.115229 6 H -0.115229 7 H -0.115229 8 H 0.305384 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.314663 4 B -0.314663 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 119.1689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5096 Tot= 5.5096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5126 YY= -15.5126 ZZ= -16.3222 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2699 YY= 0.2699 ZZ= -0.5397 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3386 YYY= -0.9984 ZZZ= 18.1091 XYY= -1.3386 XXY= 0.9984 XXZ= 8.1950 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1950 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3460 YYYY= -34.3460 ZZZZ= -108.9305 XXXY= 0.0000 XXXZ= 0.6970 YYYX= 0.0000 YYYZ= -0.5194 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4487 XXZZ= -23.7829 YYZZ= -23.7829 XXYZ= 0.5194 YYXZ= -0.6970 ZZXY= 0.0000 N-N= 4.013609629516D+01 E-N=-2.723297216173D+02 KE= 8.229972708082D+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 0.000000000 0.000000000 -0.003171287 2 1 -0.001929624 0.008910477 -0.000279179 3 1 -0.006751887 -0.006126342 -0.000279179 4 5 0.000000000 0.000000000 0.000025826 5 1 -0.000611801 0.000199039 0.001327666 6 1 0.000478274 0.000430316 0.001327666 7 1 0.000133527 -0.000629355 0.001327666 8 1 0.008681512 -0.002784135 -0.000279179 ------------------------------------------------------------------- Cartesian Forces: Max 0.008910477 RMS 0.003330300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008683289 RMS 0.003277354 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 0.05695 0.05695 0.06536 0.06536 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18699 0.23823 0.23823 0.23823 Eigenvalues --- 0.43149 0.43149 0.43149 RFO step: Lambda=-9.66197149D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01230849 RMS(Int)= 0.00018897 Iteration 2 RMS(Cart)= 0.00021088 RMS(Int)= 0.00007289 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007289 ClnCor: largest displacement from symmetrization is 4.33D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94186 -0.00868 0.00000 -0.02008 -0.02008 1.92178 R2 1.94186 -0.00868 0.00000 -0.02008 -0.02008 1.92178 R3 3.18594 -0.00401 0.00000 -0.02133 -0.02133 3.16461 R4 1.94186 -0.00868 0.00000 -0.02008 -0.02008 1.92178 R5 2.28999 -0.00096 0.00000 -0.00403 -0.00403 2.28595 R6 2.28999 -0.00096 0.00000 -0.00403 -0.00403 2.28595 R7 2.28999 -0.00096 0.00000 -0.00403 -0.00403 2.28595 A1 1.90870 -0.00271 0.00000 -0.01684 -0.01699 1.89171 A2 1.91257 0.00270 0.00000 0.01678 0.01663 1.92919 A3 1.90870 -0.00271 0.00000 -0.01684 -0.01699 1.89171 A4 1.91257 0.00270 0.00000 0.01678 0.01663 1.92919 A5 1.90870 -0.00271 0.00000 -0.01684 -0.01699 1.89171 A6 1.91257 0.00270 0.00000 0.01678 0.01663 1.92919 A7 1.83212 -0.00153 0.00000 -0.00953 -0.00958 1.82254 A8 1.83212 -0.00153 0.00000 -0.00953 -0.00958 1.82254 A9 1.83212 -0.00153 0.00000 -0.00953 -0.00958 1.82254 A10 1.98218 0.00125 0.00000 0.00778 0.00771 1.98989 A11 1.98218 0.00125 0.00000 0.00778 0.00771 1.98989 A12 1.98218 0.00125 0.00000 0.00778 0.00771 1.98989 D1 -1.04738 0.00000 0.00000 0.00003 0.00003 -1.04736 D2 1.04701 0.00000 0.00000 0.00003 0.00003 1.04704 D3 3.14141 0.00000 0.00000 0.00003 0.00003 3.14143 D4 1.04701 0.00000 0.00000 0.00003 0.00003 1.04704 D5 3.14141 0.00000 0.00000 0.00003 0.00003 3.14143 D6 -1.04738 0.00000 0.00000 0.00003 0.00003 -1.04736 D7 3.14141 0.00000 0.00000 0.00003 0.00003 3.14143 D8 -1.04738 0.00000 0.00000 0.00003 0.00003 -1.04736 D9 1.04701 0.00000 0.00000 0.00003 0.00003 1.04704 Item Value Threshold Converged? Maximum Force 0.008683 0.000450 NO RMS Force 0.003277 0.000300 NO Maximum Displacement 0.029206 0.001800 NO RMS Displacement 0.012403 0.001200 NO Predicted change in Energy=-4.849523D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.729405 2 1 0 0.201857 -0.930708 1.086130 3 1 0 0.705088 0.640168 1.086130 4 5 0 0.000000 0.000000 -0.945234 5 1 0 1.115751 -0.357235 -1.246557 6 1 0 -0.867250 -0.787651 -1.246557 7 1 0 -0.248501 1.144886 -1.246557 8 1 0 -0.906945 0.290540 1.086130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.016965 0.000000 3 H 1.016965 1.649513 0.000000 4 B 1.674639 2.243525 2.243525 0.000000 5 H 2.297159 2.570117 2.569997 1.209674 0.000000 6 H 2.297159 2.569997 3.154733 1.209674 2.029175 7 H 2.297159 3.154733 2.570117 1.209674 2.029175 8 H 1.016965 1.649513 1.649513 2.243525 3.154733 6 7 8 6 H 0.000000 7 H 2.029175 0.000000 8 H 2.570117 2.569997 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 0.735050 2 1 0 0.930708 0.201857 1.091776 3 1 0 -0.640168 0.705088 1.091776 4 5 0 0.000000 0.000000 -0.939589 5 1 0 0.357235 1.115751 -1.240911 6 1 0 0.787651 -0.867250 -1.240911 7 1 0 -1.144886 -0.248501 -1.240911 8 1 0 -0.290540 -0.906945 1.091776 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3288501 17.4372927 17.4372927 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 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. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4080029346 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 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=2651206. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246574298 A.U. after 9 cycles Convg = 0.4133D-08 -V/T = 2.0104 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 0.000000000 0.000000000 -0.004089497 2 1 0.000111392 -0.000498095 0.001069187 3 1 0.000375666 0.000345516 0.001069187 4 5 0.000000000 0.000000000 0.001357815 5 1 -0.000053917 0.000020170 -0.000158627 6 1 0.000044426 0.000036608 -0.000158627 7 1 0.000009491 -0.000056778 -0.000158627 8 1 -0.000487059 0.000152579 0.001069187 ------------------------------------------------------------------- Cartesian Forces: Max 0.004089497 RMS 0.000976048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000881936 RMS 0.000494143 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.05D-04 DEPred=-4.85D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 6.21D-02 DXNew= 5.0454D-01 1.8644D-01 Trust test= 1.04D+00 RLast= 6.21D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05518 0.05518 0.06633 0.06633 Eigenvalues --- 0.13460 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16398 0.18384 0.23823 0.23823 0.23832 Eigenvalues --- 0.43149 0.43149 0.49246 RFO step: Lambda=-3.44101963D-05 EMin= 2.29999959D-03 Quartic linear search produced a step of 0.03618. Iteration 1 RMS(Cart)= 0.00222255 RMS(Int)= 0.00001280 Iteration 2 RMS(Cart)= 0.00000924 RMS(Int)= 0.00000929 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000929 ClnCor: largest displacement from symmetrization is 9.66D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92178 0.00085 -0.00073 0.00208 0.00135 1.92313 R2 1.92178 0.00085 -0.00073 0.00208 0.00135 1.92313 R3 3.16461 -0.00088 -0.00077 -0.00484 -0.00561 3.15900 R4 1.92178 0.00085 -0.00073 0.00208 0.00135 1.92313 R5 2.28595 -0.00002 -0.00015 -0.00006 -0.00021 2.28574 R6 2.28595 -0.00002 -0.00015 -0.00006 -0.00021 2.28574 R7 2.28595 -0.00002 -0.00015 -0.00006 -0.00021 2.28574 A1 1.89171 -0.00079 -0.00061 -0.00507 -0.00570 1.88601 A2 1.92919 0.00076 0.00060 0.00488 0.00546 1.93466 A3 1.89171 -0.00079 -0.00061 -0.00507 -0.00570 1.88601 A4 1.92919 0.00076 0.00060 0.00488 0.00546 1.93466 A5 1.89171 -0.00079 -0.00061 -0.00507 -0.00570 1.88601 A6 1.92919 0.00076 0.00060 0.00488 0.00546 1.93466 A7 1.82254 0.00024 -0.00035 0.00155 0.00120 1.82374 A8 1.82254 0.00024 -0.00035 0.00155 0.00120 1.82374 A9 1.82254 0.00024 -0.00035 0.00155 0.00120 1.82374 A10 1.98989 -0.00019 0.00028 -0.00123 -0.00095 1.98893 A11 1.98989 -0.00019 0.00028 -0.00123 -0.00095 1.98893 A12 1.98989 -0.00019 0.00028 -0.00123 -0.00095 1.98893 D1 -1.04736 0.00000 0.00000 0.00016 0.00016 -1.04719 D2 1.04704 0.00000 0.00000 0.00016 0.00016 1.04720 D3 3.14143 0.00000 0.00000 0.00016 0.00016 -3.14159 D4 1.04704 0.00000 0.00000 0.00016 0.00016 1.04720 D5 3.14143 0.00000 0.00000 0.00016 0.00016 -3.14159 D6 -1.04736 0.00000 0.00000 0.00016 0.00016 -1.04719 D7 3.14143 0.00000 0.00000 0.00016 0.00016 -3.14159 D8 -1.04736 0.00000 0.00000 0.00016 0.00016 -1.04719 D9 1.04704 0.00000 0.00000 0.00016 0.00016 1.04720 Item Value Threshold Converged? Maximum Force 0.000882 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.005689 0.001800 NO RMS Displacement 0.002223 0.001200 NO Predicted change in Energy=-1.795338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.726394 2 1 0 0.201674 -0.929423 1.088570 3 1 0 0.704066 0.639367 1.088570 4 5 0 0.000000 0.000000 -0.945276 5 1 0 1.115280 -0.357164 -1.247979 6 1 0 -0.866953 -0.787279 -1.247979 7 1 0 -0.248327 1.144443 -1.247979 8 1 0 -0.905741 0.290056 1.088570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.017679 0.000000 3 H 1.017679 1.647269 0.000000 4 B 1.671671 2.245224 2.245224 0.000000 5 H 2.295554 2.573250 2.573253 1.209564 0.000000 6 H 2.295554 2.573253 3.156403 1.209564 2.028361 7 H 2.295554 3.156403 2.573250 1.209564 2.028361 8 H 1.017679 1.647269 1.647269 2.245224 3.156403 6 7 8 6 H 0.000000 7 H 2.028361 0.000000 8 H 2.573250 2.573253 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 0.733053 2 1 0 0.929423 0.201674 1.095229 3 1 0 -0.639367 0.704066 1.095229 4 5 0 0.000000 0.000000 -0.938618 5 1 0 0.357164 1.115280 -1.241321 6 1 0 0.787279 -0.866953 -1.241321 7 1 0 -1.144443 -0.248327 -1.241321 8 1 0 -0.290056 -0.905741 1.095229 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4437274 17.4619275 17.4619275 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 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. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4211003579 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (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=2651206. SCF Done: E(RB3LYP) = -83.2246826386 A.U. after 7 cycles Convg = 0.1220D-08 -V/T = 2.0104 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 0.000000000 0.000000000 -0.001878928 2 1 0.000082088 -0.000363549 0.000435665 3 1 0.000273799 0.000252864 0.000435665 4 5 0.000000000 0.000000000 0.000892731 5 1 0.000027221 -0.000005279 -0.000106933 6 1 -0.000018183 -0.000020935 -0.000106933 7 1 -0.000009039 0.000026214 -0.000106933 8 1 -0.000355887 0.000110685 0.000435665 ------------------------------------------------------------------- Cartesian Forces: Max 0.001878928 RMS 0.000472144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000571932 RMS 0.000237790 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.52D-05 DEPred=-1.80D-05 R= 1.40D+00 SS= 1.41D+00 RLast= 1.52D-02 DXNew= 5.0454D-01 4.5636D-02 Trust test= 1.40D+00 RLast= 1.52D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.05460 0.05460 0.06621 0.06621 Eigenvalues --- 0.08767 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16285 0.18545 0.23823 0.23823 0.23936 Eigenvalues --- 0.43149 0.43149 0.46154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.07628652D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69285 -0.69285 Iteration 1 RMS(Cart)= 0.00124296 RMS(Int)= 0.00000794 Iteration 2 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000724 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000724 ClnCor: largest displacement from symmetrization is 7.06D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92313 0.00050 0.00094 0.00057 0.00151 1.92464 R2 1.92313 0.00050 0.00094 0.00057 0.00151 1.92464 R3 3.15900 -0.00057 -0.00389 -0.00208 -0.00597 3.15303 R4 1.92313 0.00050 0.00094 0.00057 0.00151 1.92464 R5 2.28574 0.00005 -0.00014 0.00040 0.00026 2.28600 R6 2.28574 0.00005 -0.00014 0.00040 0.00026 2.28600 R7 2.28574 0.00005 -0.00014 0.00040 0.00026 2.28600 A1 1.88601 -0.00026 -0.00395 0.00045 -0.00352 1.88249 A2 1.93466 0.00025 0.00378 -0.00043 0.00334 1.93800 A3 1.88601 -0.00026 -0.00395 0.00045 -0.00352 1.88249 A4 1.93466 0.00025 0.00378 -0.00043 0.00334 1.93800 A5 1.88601 -0.00026 -0.00395 0.00045 -0.00352 1.88249 A6 1.93466 0.00025 0.00378 -0.00043 0.00334 1.93800 A7 1.82374 0.00014 0.00083 0.00041 0.00124 1.82498 A8 1.82374 0.00014 0.00083 0.00041 0.00124 1.82498 A9 1.82374 0.00014 0.00083 0.00041 0.00124 1.82498 A10 1.98893 -0.00011 -0.00066 -0.00032 -0.00099 1.98794 A11 1.98893 -0.00011 -0.00066 -0.00032 -0.00099 1.98794 A12 1.98893 -0.00011 -0.00066 -0.00032 -0.00099 1.98794 D1 -1.04719 0.00000 0.00011 0.00002 0.00013 -1.04706 D2 1.04720 0.00000 0.00011 0.00002 0.00013 1.04733 D3 -3.14159 0.00000 0.00011 0.00002 0.00013 -3.14146 D4 1.04720 0.00000 0.00011 0.00002 0.00013 1.04733 D5 -3.14159 0.00000 0.00011 0.00002 0.00013 -3.14146 D6 -1.04719 0.00000 0.00011 0.00002 0.00013 -1.04706 D7 -3.14159 0.00000 0.00011 0.00002 0.00013 -3.14146 D8 -1.04719 0.00000 0.00011 0.00002 0.00013 -1.04706 D9 1.04720 0.00000 0.00011 0.00002 0.00013 1.04733 Item Value Threshold Converged? Maximum Force 0.000572 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.004387 0.001800 NO RMS Displacement 0.001243 0.001200 NO Predicted change in Energy=-5.926125D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.724073 2 1 0 0.201647 -0.928946 1.089711 3 1 0 0.703668 0.639105 1.089711 4 5 0 0.000000 0.000000 -0.944438 5 1 0 1.115031 -0.357148 -1.248625 6 1 0 -0.866814 -0.787071 -1.248625 7 1 0 -0.248217 1.144219 -1.248625 8 1 0 -0.905315 0.289842 1.089711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018476 0.000000 3 H 1.018476 1.646453 0.000000 4 B 1.668512 2.245298 2.245298 0.000000 5 H 2.293989 2.574691 2.574791 1.209701 0.000000 6 H 2.293989 2.574791 3.157246 1.209701 2.027941 7 H 2.293989 3.157246 2.574691 1.209701 2.027941 8 H 1.018476 1.646453 1.646453 2.245298 3.157246 6 7 8 6 H 0.000000 7 H 2.027941 0.000000 8 H 2.574691 2.574791 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 0.731319 2 1 0 0.928946 0.201647 1.096956 3 1 0 -0.639105 0.703668 1.096956 4 5 0 0.000000 0.000000 -0.937193 5 1 0 0.357148 1.115031 -1.241379 6 1 0 0.787071 -0.866814 -1.241379 7 1 0 -1.144219 -0.248217 -1.241379 8 1 0 -0.289842 -0.905315 1.096956 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4909975 17.4954364 17.4954364 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 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. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4357620343 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (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=2651206. SCF Done: E(RB3LYP) = -83.2246887934 A.U. after 7 cycles Convg = 0.2983D-08 -V/T = 2.0104 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 0.000000000 0.000000000 -0.000031237 2 1 0.000005175 -0.000009894 -0.000035659 3 1 0.000005981 0.000009429 -0.000035659 4 5 0.000000000 0.000000000 0.000268987 5 1 0.000014525 -0.000000783 -0.000043591 6 1 -0.000007941 -0.000012187 -0.000043591 7 1 -0.000006584 0.000012970 -0.000043591 8 1 -0.000011156 0.000000466 -0.000035659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268987 RMS 0.000059109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000138213 RMS 0.000038954 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.15D-06 DEPred=-5.93D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 1.10D-02 DXNew= 5.0454D-01 3.2989D-02 Trust test= 1.04D+00 RLast= 1.10D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05425 0.05425 0.06608 0.06608 Eigenvalues --- 0.08426 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16248 0.18611 0.23823 0.23823 0.23856 Eigenvalues --- 0.43149 0.43149 0.44769 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.02929187D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30458 -0.51163 0.20705 Iteration 1 RMS(Cart)= 0.00023090 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000232 ClnCor: largest displacement from symmetrization is 3.05D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92464 0.00000 0.00018 -0.00017 0.00001 1.92465 R2 1.92464 0.00000 0.00018 -0.00017 0.00001 1.92465 R3 3.15303 -0.00014 -0.00066 -0.00045 -0.00110 3.15193 R4 1.92464 0.00000 0.00018 -0.00017 0.00001 1.92465 R5 2.28600 0.00002 0.00012 0.00001 0.00013 2.28613 R6 2.28600 0.00002 0.00012 0.00001 0.00013 2.28613 R7 2.28600 0.00002 0.00012 0.00001 0.00013 2.28613 A1 1.88249 0.00004 0.00011 0.00004 0.00015 1.88265 A2 1.93800 -0.00003 -0.00011 -0.00004 -0.00015 1.93785 A3 1.88249 0.00004 0.00011 0.00004 0.00015 1.88265 A4 1.93800 -0.00003 -0.00011 -0.00004 -0.00015 1.93785 A5 1.88249 0.00004 0.00011 0.00004 0.00015 1.88265 A6 1.93800 -0.00003 -0.00011 -0.00004 -0.00015 1.93785 A7 1.82498 0.00005 0.00013 0.00033 0.00046 1.82544 A8 1.82498 0.00005 0.00013 0.00033 0.00046 1.82544 A9 1.82498 0.00005 0.00013 0.00033 0.00046 1.82544 A10 1.98794 -0.00004 -0.00010 -0.00027 -0.00037 1.98758 A11 1.98794 -0.00004 -0.00010 -0.00027 -0.00037 1.98758 A12 1.98794 -0.00004 -0.00010 -0.00027 -0.00037 1.98758 D1 -1.04706 0.00000 0.00001 -0.00001 0.00000 -1.04707 D2 1.04733 0.00000 0.00001 -0.00001 0.00000 1.04733 D3 -3.14146 0.00000 0.00001 -0.00001 0.00000 -3.14146 D4 1.04733 0.00000 0.00001 -0.00001 0.00000 1.04733 D5 -3.14146 0.00000 0.00001 -0.00001 0.00000 -3.14146 D6 -1.04706 0.00000 0.00001 -0.00001 0.00000 -1.04707 D7 -3.14146 0.00000 0.00001 -0.00001 0.00000 -3.14146 D8 -1.04706 0.00000 0.00001 -0.00001 0.00000 -1.04707 D9 1.04733 0.00000 0.00001 -0.00001 0.00000 1.04733 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.001043 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-1.199435D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0185 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0185 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6685 -DE/DX = -0.0001 ! ! R4 R(1,8) 1.0185 -DE/DX = 0.0 ! ! R5 R(4,5) 1.2097 -DE/DX = 0.0 ! ! R6 R(4,6) 1.2097 -DE/DX = 0.0 ! ! R7 R(4,7) 1.2097 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.8589 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.0391 -DE/DX = 0.0 ! ! A3 A(2,1,8) 107.8589 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0391 -DE/DX = 0.0 ! ! A5 A(3,1,8) 107.8589 -DE/DX = 0.0 ! ! A6 A(4,1,8) 111.0391 -DE/DX = 0.0 ! ! A7 A(1,4,5) 104.5637 -DE/DX = 0.0001 ! ! A8 A(1,4,6) 104.5637 -DE/DX = 0.0001 ! ! A9 A(1,4,7) 104.5637 -DE/DX = 0.0001 ! ! A10 A(5,4,6) 113.9008 -DE/DX = 0.0 ! ! A11 A(5,4,7) 113.9008 -DE/DX = 0.0 ! ! A12 A(6,4,7) 113.9008 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -59.9924 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 60.0076 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -179.9924 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 60.0076 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -179.9924 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -59.9924 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) -179.9924 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) -59.9924 -DE/DX = 0.0 ! ! D9 D(8,1,4,7) 60.0076 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.724073 2 1 0 0.201647 -0.928946 1.089711 3 1 0 0.703668 0.639105 1.089711 4 5 0 0.000000 0.000000 -0.944438 5 1 0 1.115031 -0.357148 -1.248625 6 1 0 -0.866814 -0.787071 -1.248625 7 1 0 -0.248217 1.144219 -1.248625 8 1 0 -0.905315 0.289842 1.089711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018476 0.000000 3 H 1.018476 1.646453 0.000000 4 B 1.668512 2.245298 2.245298 0.000000 5 H 2.293989 2.574691 2.574791 1.209701 0.000000 6 H 2.293989 2.574791 3.157246 1.209701 2.027941 7 H 2.293989 3.157246 2.574691 1.209701 2.027941 8 H 1.018476 1.646453 1.646453 2.245298 3.157246 6 7 8 6 H 0.000000 7 H 2.027941 0.000000 8 H 2.574691 2.574791 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 0.731319 2 1 0 0.928946 0.201647 1.096956 3 1 0 -0.639105 0.703668 1.096956 4 5 0 0.000000 0.000000 -0.937193 5 1 0 0.357148 1.115031 -1.241379 6 1 0 0.787071 -0.866814 -1.241379 7 1 0 -1.144219 -0.248217 -1.241379 8 1 0 -0.289842 -0.905315 1.096956 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4909975 17.4954364 17.4954364 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41333 -6.67460 -0.94736 -0.54779 -0.54779 Alpha occ. eigenvalues -- -0.50375 -0.34677 -0.26708 -0.26708 Alpha virt. eigenvalues -- 0.02817 0.10589 0.10589 0.18554 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24961 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65287 0.65287 0.66872 0.78883 0.80146 Alpha virt. eigenvalues -- 0.80146 0.88740 0.95673 0.95673 0.99952 Alpha virt. eigenvalues -- 1.18502 1.18502 1.44151 1.54896 1.54896 Alpha virt. eigenvalues -- 1.66072 1.76081 1.76081 2.00535 2.08651 Alpha virt. eigenvalues -- 2.18127 2.18127 2.27047 2.27047 2.29432 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44764 2.69184 2.69184 Alpha virt. eigenvalues -- 2.72498 2.90672 2.90672 3.04091 3.16374 Alpha virt. eigenvalues -- 3.21926 3.21926 3.40209 3.40209 3.63682 Alpha virt. eigenvalues -- 4.11343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.476194 0.338501 0.338501 0.182686 -0.027559 -0.027559 2 H 0.338501 0.419008 -0.021366 -0.017512 -0.001437 -0.001436 3 H 0.338501 -0.021366 0.419008 -0.017512 -0.001436 0.003400 4 B 0.182686 -0.017512 -0.017512 3.581788 0.417386 0.417386 5 H -0.027559 -0.001437 -0.001436 0.417386 0.766677 -0.020044 6 H -0.027559 -0.001436 0.003400 0.417386 -0.020044 0.766677 7 H -0.027559 0.003400 -0.001437 0.417386 -0.020044 -0.020044 8 H 0.338501 -0.021366 -0.021366 -0.017512 0.003400 -0.001437 7 8 1 N -0.027559 0.338501 2 H 0.003400 -0.021366 3 H -0.001437 -0.021366 4 B 0.417386 -0.017512 5 H -0.020044 0.003400 6 H -0.020044 -0.001437 7 H 0.766677 -0.001436 8 H -0.001436 0.419008 Mulliken atomic charges: 1 1 N -0.591704 2 H 0.302209 3 H 0.302209 4 B 0.035902 5 H -0.116942 6 H -0.116942 7 H -0.116942 8 H 0.302209 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.314924 4 B -0.314924 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 117.9501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5627 Tot= 5.5627 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5740 YY= -15.5740 ZZ= -16.1040 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1767 YY= 0.1767 ZZ= -0.3534 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2746 YYY= -0.9512 ZZZ= 18.3877 XYY= -1.2746 XXY= 0.9512 XXZ= 8.1055 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1055 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2849 YYYY= -34.2849 ZZZZ= -106.7133 XXXY= 0.0000 XXXZ= 0.6278 YYYX= 0.0000 YYYZ= -0.4689 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4283 XXZZ= -23.5214 YYZZ= -23.5214 XXYZ= 0.4689 YYXZ= -0.6278 ZZXY= 0.0000 N-N= 4.043576203434D+01 E-N=-2.729596305543D+02 KE= 8.236780163918D+01 1|1|UNPC-CHWS-138|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|DD510|18-Jan-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||NH3BH3 optimisation||0,1|N,0. ,0.,0.7240730561|H,0.2016471165,-0.9289463795,1.089710546|H,0.70366760 51,0.6391047153,1.089710546|B,0.,0.,-0.944438496|H,1.1150309639,-0.357 1475707,-1.2486247325|H,-0.8668143511,-0.7870713554,-1.2486247325|H,-0 .2482166128,1.1442189261,-1.2486247325|H,-0.9053147217,0.2898416642,1. 089710546||Version=EM64W-G09RevC.01|State=1-A|HF=-83.2246888|RMSD=2.98 3e-009|RMSF=5.911e-005|Dipole=0.,0.,2.1885427|Quadrupole=0.1313593,0.1 313593,-0.2627186,0.,0.,0.|PG=C03 [C3(B1N1),X(H6)]||@ Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 18 13:48:33 2013.