Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1424. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 11-Oct-2013 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\NH3BH3_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conve r=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=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=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ NH3BH3 OPT 2 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24176 -1.17093 -0.01124 H -1.24175 0.57573 1.01968 H -1.24175 0.5952 -1.00843 H 1.09679 0.95072 0.00913 H 1.0968 -0.48326 0.81878 H 1.0968 -0.46745 -0.82791 B -0.9368 0. 0. N 0.73127 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.21 estimate D2E/DX2 ! ! R2 R(2,7) 1.21 estimate D2E/DX2 ! ! R3 R(3,7) 1.21 estimate D2E/DX2 ! ! R4 R(4,8) 1.0186 estimate D2E/DX2 ! ! R5 R(5,8) 1.0186 estimate D2E/DX2 ! ! R6 R(6,8) 1.0186 estimate D2E/DX2 ! ! R7 R(7,8) 1.6681 estimate D2E/DX2 ! ! A1 A(1,7,2) 113.8743 estimate D2E/DX2 ! ! A2 A(1,7,3) 113.8743 estimate D2E/DX2 ! ! A3 A(1,7,8) 104.5973 estimate D2E/DX2 ! ! A4 A(2,7,3) 113.874 estimate D2E/DX2 ! ! A5 A(2,7,8) 104.5968 estimate D2E/DX2 ! ! A6 A(3,7,8) 104.5969 estimate D2E/DX2 ! ! A7 A(4,8,5) 107.8685 estimate D2E/DX2 ! ! A8 A(4,8,6) 107.8686 estimate D2E/DX2 ! ! A9 A(4,8,7) 111.0294 estimate D2E/DX2 ! ! A10 A(5,8,6) 107.8685 estimate D2E/DX2 ! ! A11 A(5,8,7) 111.0303 estimate D2E/DX2 ! ! A12 A(6,8,7) 111.0301 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9998 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0003 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 60.0 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.9998 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -179.9998 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9997 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 179.9995 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0002 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241757 -1.170929 -0.011243 2 1 0 -1.241748 0.575730 1.019676 3 1 0 -1.241750 0.595204 -1.008432 4 1 0 1.096789 0.950719 0.009126 5 1 0 1.096802 -0.483258 0.818778 6 1 0 1.096800 -0.467451 -0.827905 7 5 0 -0.936799 -0.000001 0.000000 8 7 0 0.731265 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028204 0.000000 3 H 2.028204 2.028201 0.000000 4 H 3.157626 2.574992 2.574991 0.000000 5 H 2.575012 2.575001 3.157626 1.646762 0.000000 6 H 2.575008 3.157624 2.575003 1.646763 1.646759 7 B 1.210041 1.210041 1.210041 2.244868 2.244876 8 N 2.294344 2.294338 2.294339 1.018607 1.018603 6 7 8 6 H 0.000000 7 B 2.244874 0.000000 8 N 1.018603 1.668064 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.013448 1.143838 1.266734 2 1 0 -1.006437 -0.624258 1.229035 3 1 0 1.021618 -0.599950 1.228617 4 1 0 0.010880 -0.926812 -1.117049 5 1 0 -0.829526 0.489023 -1.086119 6 1 0 0.817115 0.508763 -1.086458 7 5 0 0.000436 -0.020208 0.936581 8 7 0 -0.000340 0.015777 -0.731095 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686358 17.4993013 17.4992922 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4349906793 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246888868 A.U. after 12 cycles NFock= 12 Conv=0.37D-09 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78872 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27028 2.27028 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90641 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21877 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766712 -0.020038 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766715 -0.020038 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020038 0.766715 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418971 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418971 -0.021358 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021358 0.418971 7 B 0.417343 0.417343 0.417343 -0.017535 -0.017535 -0.017535 8 N -0.027546 -0.027546 -0.027546 0.338484 0.338484 0.338484 7 8 1 H 0.417343 -0.027546 2 H 0.417343 -0.027546 3 H 0.417343 -0.027546 4 H -0.017535 0.338484 5 H -0.017535 0.338484 6 H -0.017535 0.338484 7 B 3.582090 0.182849 8 N 0.182849 6.475919 Mulliken charges: 1 1 H -0.116957 2 H -0.116958 3 H -0.116958 4 H 0.302273 5 H 0.302272 6 H 0.302272 7 B 0.035637 8 N -0.591583 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315235 8 N 0.315235 Electronic spatial extent (au): = 117.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0026 Y= 0.1200 Z= -5.5638 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5753 ZZ= -16.1080 XY= 0.0000 XZ= -0.0002 YZ= 0.0115 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1775 ZZ= -0.3552 XY= 0.0000 XZ= -0.0002 YZ= 0.0115 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0685 YYY= -1.0650 ZZZ= -18.3921 XYY= 0.0534 XXY= 1.7653 XXZ= -8.0725 XZZ= -0.0010 YZZ= 0.0463 YYZ= -8.1384 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2962 YYYY= -34.3976 ZZZZ= -106.6890 XXXY= -0.0013 XXXZ= 0.0113 YYYX= 0.0026 YYYZ= 1.5643 ZZZX= -0.0168 ZZZY= 0.7807 XXYY= -11.4039 XXZZ= -23.5515 YYZZ= -23.4895 XXYZ= -0.5223 YYXZ= -0.0338 ZZXY= -0.0004 N-N= 4.043499067931D+01 E-N=-2.729565512139D+02 KE= 8.236638878058D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000040569 0.000115338 0.000001053 2 1 0.000039921 -0.000056775 -0.000100093 3 1 0.000039971 -0.000058677 0.000098842 4 1 -0.000052477 -0.000100042 -0.000000956 5 1 -0.000051877 0.000049478 -0.000083702 6 1 -0.000051862 0.000047823 0.000084671 7 5 -0.000021306 -0.000000006 0.000000354 8 7 0.000057061 0.000002862 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115338 RMS 0.000059641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121879 RMS 0.000057484 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.05427 0.05427 0.06602 0.06602 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19630 0.23947 0.23947 0.23947 Eigenvalues --- 0.44561 0.44562 0.44562 RFO step: Lambda=-3.28732022D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029644 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R2 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R3 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R4 1.92489 -0.00011 0.00000 -0.00025 -0.00025 1.92464 R5 1.92488 -0.00011 0.00000 -0.00025 -0.00025 1.92464 R6 1.92488 -0.00011 0.00000 -0.00025 -0.00025 1.92464 R7 3.15218 -0.00010 0.00000 -0.00051 -0.00051 3.15168 A1 1.98748 0.00001 0.00000 0.00007 0.00007 1.98755 A2 1.98748 0.00001 0.00000 0.00007 0.00007 1.98755 A3 1.82557 -0.00001 0.00000 -0.00009 -0.00009 1.82548 A4 1.98748 0.00001 0.00000 0.00007 0.00007 1.98755 A5 1.82556 -0.00001 0.00000 -0.00008 -0.00008 1.82548 A6 1.82556 -0.00001 0.00000 -0.00008 -0.00008 1.82548 A7 1.88266 0.00001 0.00000 0.00008 0.00008 1.88274 A8 1.88266 0.00001 0.00000 0.00008 0.00008 1.88274 A9 1.93783 -0.00001 0.00000 -0.00007 -0.00007 1.93776 A10 1.88266 0.00001 0.00000 0.00008 0.00008 1.88274 A11 1.93784 -0.00001 0.00000 -0.00008 -0.00008 1.93777 A12 1.93784 -0.00001 0.00000 -0.00008 -0.00008 1.93776 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04719 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D6 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D7 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D8 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000122 0.000015 NO RMS Force 0.000057 0.000010 NO Maximum Displacement 0.000546 0.000060 NO RMS Displacement 0.000296 0.000040 NO Predicted change in Energy=-1.643660D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241468 -1.170694 -0.011242 2 1 0 -1.241468 0.575614 1.019474 3 1 0 -1.241469 0.595085 -1.008231 4 1 0 1.096521 0.950622 0.009124 5 1 0 1.096529 -0.483210 0.818698 6 1 0 1.096527 -0.467406 -0.827823 7 5 0 -0.936684 0.000001 0.000001 8 7 0 0.731113 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027798 0.000000 3 H 2.027798 2.027799 0.000000 4 H 3.156991 2.574419 2.574415 0.000000 5 H 2.574425 2.574422 3.156996 1.646598 0.000000 6 H 2.574420 3.156995 2.574424 1.646598 1.646597 7 B 1.209771 1.209773 1.209773 2.244479 2.244485 8 N 2.293846 2.293847 2.293847 1.018473 1.018473 6 7 8 6 H 0.000000 7 B 2.244484 0.000000 8 N 1.018473 1.667797 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241442 0.880533 0.771568 2 1 0 1.241443 -1.108464 0.376780 3 1 0 1.241444 0.227932 -1.148348 4 1 0 -1.096546 -0.715002 -0.626528 5 1 0 -1.096554 -0.185088 0.932470 6 1 0 -1.096553 0.900087 -0.305946 7 5 0 0.936658 0.000000 0.000001 8 7 0 -0.731138 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4921186 17.5056888 17.5056876 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4419177034 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.666074 -0.237860 -0.660480 -0.252058 Ang= -96.47 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890431 A.U. after 7 cycles NFock= 7 Conv=0.27D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006822 0.000003824 0.000000211 2 1 -0.000006628 -0.000002186 -0.000003930 3 1 -0.000006399 -0.000002179 0.000003641 4 1 -0.000005418 0.000000210 0.000000065 5 1 -0.000005795 -0.000000497 0.000000920 6 1 -0.000005692 -0.000000305 -0.000000547 7 5 0.000032311 0.000000374 0.000000096 8 7 0.000004443 0.000000760 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032311 RMS 0.000007489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012462 RMS 0.000005573 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.56D-07 DEPred=-1.64D-07 R= 9.51D-01 Trust test= 9.51D-01 RLast= 1.13D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.05427 0.05427 0.06603 0.06603 Eigenvalues --- 0.15494 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16249 0.19137 0.23943 0.23947 0.24230 Eigenvalues --- 0.44557 0.44562 0.44684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.17192734D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02821 -0.02821 Iteration 1 RMS(Cart)= 0.00003215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28614 0.00000 -0.00001 0.00000 -0.00002 2.28612 R2 2.28614 0.00000 -0.00001 -0.00001 -0.00002 2.28612 R3 2.28614 0.00000 -0.00001 0.00000 -0.00002 2.28612 R4 1.92464 0.00000 -0.00001 0.00000 -0.00001 1.92463 R5 1.92464 0.00000 -0.00001 0.00000 -0.00001 1.92463 R6 1.92464 0.00000 -0.00001 0.00000 -0.00001 1.92463 R7 3.15168 -0.00001 -0.00001 -0.00006 -0.00007 3.15161 A1 1.98755 -0.00001 0.00000 -0.00006 -0.00005 1.98750 A2 1.98755 -0.00001 0.00000 -0.00005 -0.00005 1.98750 A3 1.82548 0.00001 0.00000 0.00007 0.00007 1.82554 A4 1.98755 -0.00001 0.00000 -0.00005 -0.00005 1.98750 A5 1.82548 0.00001 0.00000 0.00007 0.00007 1.82554 A6 1.82548 0.00001 0.00000 0.00007 0.00006 1.82554 A7 1.88274 0.00001 0.00000 0.00003 0.00003 1.88278 A8 1.88274 0.00001 0.00000 0.00003 0.00003 1.88278 A9 1.93776 0.00000 0.00000 -0.00003 -0.00003 1.93773 A10 1.88274 0.00001 0.00000 0.00003 0.00004 1.88278 A11 1.93777 -0.00001 0.00000 -0.00003 -0.00004 1.93773 A12 1.93776 -0.00001 0.00000 -0.00003 -0.00003 1.93773 D1 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D2 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 D3 1.04719 0.00000 0.00000 0.00001 0.00001 1.04720 D4 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 D5 1.04719 0.00000 0.00000 0.00001 0.00001 1.04720 D6 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D7 1.04719 0.00000 0.00000 0.00001 0.00001 1.04720 D8 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D9 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000113 0.000060 NO RMS Displacement 0.000032 0.000040 YES Predicted change in Energy=-2.743528D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241483 -1.170666 -0.011235 2 1 0 -1.241483 0.575603 1.019446 3 1 0 -1.241483 0.595066 -1.008208 4 1 0 1.096511 0.950631 0.009130 5 1 0 1.096515 -0.483219 0.818702 6 1 0 1.096514 -0.467404 -0.827834 7 5 0 -0.936624 0.000001 0.000001 8 7 0 0.731134 0.000002 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027747 0.000000 3 H 2.027748 2.027747 0.000000 4 H 3.156981 2.574413 2.574416 0.000000 5 H 2.574415 2.574420 3.156982 1.646612 0.000000 6 H 2.574420 3.156983 2.574414 1.646613 1.646613 7 B 1.209763 1.209762 1.209763 2.244420 2.244422 8 N 2.293862 2.293863 2.293861 1.018469 1.018470 6 7 8 6 H 0.000000 7 B 2.244422 0.000000 8 N 1.018469 1.667758 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241478 0.882471 -0.769306 2 1 0 1.241479 0.225003 1.148895 3 1 0 1.241476 -1.107475 -0.379589 4 1 0 -1.096517 -0.716598 0.624713 5 1 0 -1.096519 0.899315 0.308236 6 1 0 -1.096520 -0.182718 -0.932947 7 5 0 0.936619 0.000000 0.000000 8 7 0 -0.731139 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4938108 17.5061895 17.5061879 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4423489600 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.752946 0.658082 0.000000 0.000000 Ang= 82.31 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890456 A.U. after 6 cycles NFock= 6 Conv=0.34D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002197 -0.000002027 -0.000000211 2 1 -0.000002055 0.000001119 0.000002036 3 1 -0.000002341 0.000000900 -0.000001490 4 1 -0.000001265 0.000001180 -0.000000155 5 1 -0.000001522 -0.000000531 0.000000724 6 1 -0.000001483 -0.000000763 -0.000001381 7 5 0.000015500 0.000000119 -0.000000443 8 7 -0.000004636 0.000000004 0.000000919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015500 RMS 0.000003540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008906 RMS 0.000002248 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.42D-09 DEPred=-2.74D-09 R= 8.81D-01 Trust test= 8.81D-01 RLast= 1.89D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00230 0.05427 0.05428 0.06602 0.06603 Eigenvalues --- 0.10056 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16149 0.19722 0.23946 0.23950 0.26220 Eigenvalues --- 0.44560 0.44569 0.45145 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.04631613D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.41480 -0.42222 0.00742 Iteration 1 RMS(Cart)= 0.00002081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28612 0.00000 0.00000 0.00001 0.00001 2.28613 R2 2.28612 0.00000 0.00000 0.00001 0.00001 2.28613 R3 2.28612 0.00000 0.00000 0.00001 0.00001 2.28613 R4 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R5 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R7 3.15161 -0.00001 -0.00003 -0.00005 -0.00008 3.15153 A1 1.98750 0.00000 -0.00002 0.00000 -0.00002 1.98748 A2 1.98750 0.00000 -0.00002 0.00000 -0.00002 1.98747 A3 1.82554 0.00000 0.00003 0.00000 0.00002 1.82557 A4 1.98750 0.00000 -0.00002 0.00000 -0.00002 1.98748 A5 1.82554 0.00000 0.00003 0.00000 0.00002 1.82557 A6 1.82554 0.00000 0.00003 0.00000 0.00003 1.82557 A7 1.88278 0.00000 0.00001 0.00001 0.00002 1.88280 A8 1.88278 0.00000 0.00001 0.00000 0.00002 1.88280 A9 1.93773 0.00000 -0.00001 0.00000 -0.00002 1.93771 A10 1.88278 0.00000 0.00001 0.00001 0.00002 1.88280 A11 1.93773 0.00000 -0.00001 0.00000 -0.00002 1.93771 A12 1.93773 0.00000 -0.00001 -0.00001 -0.00002 1.93771 D1 -3.14159 0.00000 0.00001 -0.00002 -0.00002 3.14158 D2 -1.04719 0.00000 0.00001 -0.00002 -0.00002 -1.04721 D3 1.04720 0.00000 0.00000 -0.00002 -0.00002 1.04719 D4 -1.04719 0.00000 0.00000 -0.00002 -0.00002 -1.04721 D5 1.04720 0.00000 0.00000 -0.00002 -0.00002 1.04719 D6 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D7 1.04720 0.00000 0.00000 -0.00002 -0.00002 1.04719 D8 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D9 -1.04719 0.00000 0.00000 -0.00002 -0.00002 -1.04721 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000073 0.000060 NO RMS Displacement 0.000021 0.000040 YES Predicted change in Energy=-6.065590D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241474 -1.170662 -0.011245 2 1 0 -1.241475 0.575595 1.019447 3 1 0 -1.241478 0.595070 -1.008201 4 1 0 1.096495 0.950637 0.009120 5 1 0 1.096495 -0.483214 0.818713 6 1 0 1.096494 -0.467416 -0.827835 7 5 0 -0.936586 0.000001 0.000000 8 7 0 0.731132 0.000002 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027743 0.000000 3 H 2.027741 2.027742 0.000000 4 H 3.156964 2.574397 2.574391 0.000000 5 H 2.574396 2.574389 3.156966 1.646623 0.000000 6 H 2.574387 3.156964 2.574397 1.646623 1.646624 7 B 1.209767 1.209768 1.209767 2.244372 2.244372 8 N 2.293852 2.293852 2.293854 1.018469 1.018469 6 7 8 6 H 0.000000 7 B 2.244371 0.000000 8 N 1.018469 1.667718 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241478 -0.754144 -0.895458 2 1 0 1.241478 1.152562 -0.205379 3 1 0 1.241481 -0.398418 1.100836 4 1 0 -1.096492 0.612392 0.727162 5 1 0 -1.096492 0.323543 -0.893929 6 1 0 -1.096490 -0.935938 0.166767 7 5 0 0.936589 0.000000 0.000000 8 7 0 -0.731129 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936781 17.5067873 17.5067847 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427008607 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.713113 0.701050 0.000000 0.000000 Ang= 89.02 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890425 A.U. after 6 cycles NFock= 6 Conv=0.32D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000316 -0.000000909 -0.000000012 2 1 -0.000000244 0.000000395 0.000000819 3 1 -0.000000256 0.000000493 -0.000000848 4 1 0.000000852 0.000000335 0.000000060 5 1 0.000000767 -0.000000106 0.000000316 6 1 0.000000583 -0.000000143 -0.000000161 7 5 0.000002631 0.000000183 0.000000284 8 7 -0.000004017 -0.000000248 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004017 RMS 0.000001084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001816 RMS 0.000000563 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 3.10D-09 DEPred=-6.07D-10 R=-5.11D+00 Trust test=-5.11D+00 RLast= 1.19D-04 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 Eigenvalues --- 0.00230 0.05428 0.05432 0.06594 0.06602 Eigenvalues --- 0.09498 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16428 0.20691 0.23944 0.23952 0.24207 Eigenvalues --- 0.44540 0.44566 0.44631 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.99975225D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.20587 -0.28251 0.07438 0.00226 Iteration 1 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R2 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R3 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R4 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R5 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R7 3.15153 0.00000 -0.00001 -0.00001 -0.00001 3.15152 A1 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A2 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A3 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A4 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A5 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A6 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A7 1.88280 0.00000 0.00000 -0.00001 0.00000 1.88279 A8 1.88280 0.00000 0.00000 0.00000 0.00000 1.88279 A9 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A10 1.88280 0.00000 0.00000 0.00000 0.00000 1.88279 A11 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A12 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 D1 3.14158 0.00000 0.00000 0.00000 -0.00001 3.14157 D2 -1.04721 0.00000 0.00000 0.00000 -0.00001 -1.04722 D3 1.04719 0.00000 0.00000 0.00000 -0.00001 1.04718 D4 -1.04721 0.00000 0.00000 0.00000 -0.00001 -1.04722 D5 1.04719 0.00000 0.00000 0.00000 -0.00001 1.04718 D6 3.14158 0.00000 0.00000 0.00000 -0.00001 3.14157 D7 1.04719 0.00000 0.00000 0.00000 0.00000 1.04718 D8 3.14158 0.00000 0.00000 0.00000 -0.00001 3.14158 D9 -1.04721 0.00000 0.00000 0.00000 -0.00001 -1.04721 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000007 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-2.377933D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2098 -DE/DX = 0.0 ! ! R2 R(2,7) 1.2098 -DE/DX = 0.0 ! ! R3 R(3,7) 1.2098 -DE/DX = 0.0 ! ! R4 R(4,8) 1.0185 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0185 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0185 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 113.874 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.8739 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5973 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.874 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5973 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.5974 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8763 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8762 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0227 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8762 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0227 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0225 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 179.9993 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0006 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 59.9994 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0007 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 59.9994 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 179.9994 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.9993 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 179.9994 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241474 -1.170662 -0.011245 2 1 0 -1.241475 0.575595 1.019447 3 1 0 -1.241478 0.595070 -1.008201 4 1 0 1.096495 0.950637 0.009120 5 1 0 1.096495 -0.483214 0.818713 6 1 0 1.096494 -0.467416 -0.827835 7 5 0 -0.936586 0.000001 0.000000 8 7 0 0.731132 0.000002 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027743 0.000000 3 H 2.027741 2.027742 0.000000 4 H 3.156964 2.574397 2.574391 0.000000 5 H 2.574396 2.574389 3.156966 1.646623 0.000000 6 H 2.574387 3.156964 2.574397 1.646623 1.646624 7 B 1.209767 1.209768 1.209767 2.244372 2.244372 8 N 2.293852 2.293852 2.293854 1.018469 1.018469 6 7 8 6 H 0.000000 7 B 2.244371 0.000000 8 N 1.018469 1.667718 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241478 -0.754144 -0.895458 2 1 0 1.241478 1.152562 -0.205379 3 1 0 1.241481 -0.398418 1.100836 4 1 0 -1.096492 0.612392 0.727162 5 1 0 -1.096492 0.323543 -0.893929 6 1 0 -1.096490 -0.935938 0.166767 7 5 0 0.936589 0.000000 0.000000 8 7 0 -0.731129 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936781 17.5067873 17.5067847 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78883 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76104 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72450 2.90679 2.90679 3.04080 3.16379 Alpha virt. eigenvalues -- 3.21912 3.21913 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766686 -0.020034 -0.020035 0.003405 -0.001442 -0.001442 2 H -0.020034 0.766686 -0.020034 -0.001442 -0.001442 0.003405 3 H -0.020035 -0.020034 0.766685 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.418938 -0.021357 -0.021357 5 H -0.001442 -0.001442 0.003405 -0.021357 0.418938 -0.021357 6 H -0.001442 0.003405 -0.001442 -0.021357 -0.021357 0.418939 7 B 0.417381 0.417381 0.417381 -0.017553 -0.017553 -0.017553 8 N -0.027571 -0.027571 -0.027570 0.338533 0.338533 0.338533 7 8 1 H 0.417381 -0.027571 2 H 0.417381 -0.027571 3 H 0.417381 -0.027570 4 H -0.017553 0.338533 5 H -0.017553 0.338533 6 H -0.017553 0.338533 7 B 3.582087 0.182973 8 N 0.182973 6.475573 Mulliken charges: 1 1 H -0.116949 2 H -0.116949 3 H -0.116949 4 H 0.302274 5 H 0.302274 6 H 0.302274 7 B 0.035457 8 N -0.591432 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315390 8 N 0.315390 Electronic spatial extent (au): = 117.9165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5646 Y= 0.0000 Z= 0.0000 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1086 YY= -15.5735 ZZ= -15.5735 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3567 YY= 0.1784 ZZ= 0.1784 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3851 YYY= -1.3740 ZZZ= -0.8032 XYY= -8.1062 XXY= 0.0000 XXZ= 0.0000 XZZ= -8.1062 YZZ= 1.3740 YYZ= 0.8032 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6766 YYYY= -34.2846 ZZZZ= -34.2846 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.6766 YYYZ= 0.0000 ZZZX= 0.3955 ZZZY= 0.0000 XXYY= -23.5140 XXZZ= -23.5140 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= -0.3955 ZZXY= -0.6766 N-N= 4.044270086066D+01 E-N=-2.729731443963D+02 KE= 8.236809226647D+01 1|1| IMPERIAL COLLEGE-CHWS-LAP70|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|KR411|1 1-Oct-2013|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultra fine scf=conver=9||NH3BH3 OPT 2||0,1|H,-1.2414742983,-1.1706622957,-0. 0112450347|H,-1.2414753837,0.5755948918,1.0194470314|H,-1.2414781963,0 .5950700431,-1.0082012685|H,1.0964945476,0.9506368453,0.0091203044|H,1 .0964951132,-0.483213977,0.8187131589|H,1.0964935587,-0.4674163096,-0. 8278345916|B,-0.9365856019,0.0000014455,0.0000000224|N,0.7311322607,0. 0000023566,0.0000003777||Version=EM64W-G09RevD.01|State=1-A|HF=-83.224 689|RMSD=3.235e-010|RMSF=1.084e-006|Dipole=2.1892779,0.0000012,-0.0000 016|Quadrupole=-0.2652168,0.1326077,0.1326091,-0.0000005,0.0000028,-0. 0000018|PG=C01 [X(B1H6N1)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 0 days 0 hours 1 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 11 13:00:56 2013.