Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3208. 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 12-Dec-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cpc112\Desktop\Third Year Computational Lab\BH3NH3\CC_ BH3NH3_Optimisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------------- 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=2,38=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=2,38=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; ---------------------- CC BH3NH3 Optimisation ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. -1.17098 -1.24175 H -1.0141 0.58549 -1.24175 H 1.0141 0.58549 -1.24175 H 0. 0.95076 1.09679 H -0.82338 -0.47538 1.09679 H 0.82338 -0.47538 1.09679 B 0. 0. -0.9368 N 0. 0. 0.73127 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) 104.5969 estimate D2E/DX2 ! ! A4 A(2,7,3) 113.8743 estimate D2E/DX2 ! ! A5 A(2,7,8) 104.5969 estimate D2E/DX2 ! ! A6 A(3,7,8) 104.5969 estimate D2E/DX2 ! ! A7 A(4,8,5) 107.8688 estimate D2E/DX2 ! ! A8 A(4,8,6) 107.8688 estimate D2E/DX2 ! ! A9 A(4,8,7) 111.0297 estimate D2E/DX2 ! ! A10 A(5,8,6) 107.8688 estimate D2E/DX2 ! ! A11 A(5,8,7) 111.0297 estimate D2E/DX2 ! ! A12 A(6,8,7) 111.0297 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 180.0 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0 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) 60.0 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 180.0 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 60.0 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -180.0 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.170983 -1.241748 2 1 0 -1.014101 0.585491 -1.241748 3 1 0 1.014101 0.585491 -1.241748 4 1 0 0.000000 0.950759 1.096792 5 1 0 -0.823381 -0.475379 1.096792 6 1 0 0.823381 -0.475379 1.096792 7 5 0 0.000000 0.000000 -0.936798 8 7 0 0.000000 0.000000 0.731265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028202 0.000000 3 H 2.028202 2.028202 0.000000 4 H 3.157619 2.574993 2.574993 0.000000 5 H 2.574993 2.574993 3.157618 1.646762 0.000000 6 H 2.574993 3.157618 2.574993 1.646762 1.646762 7 B 1.210040 1.210039 1.210039 2.244868 2.244867 8 N 2.294337 2.294337 2.294337 1.018603 1.018603 6 7 8 6 H 0.000000 7 B 2.244867 0.000000 8 N 1.018603 1.668063 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.170983 0.000000 -1.241748 2 1 0 0.585492 1.014101 -1.241748 3 1 0 0.585491 -1.014101 -1.241748 4 1 0 0.950759 0.000000 1.096792 5 1 0 -0.475380 0.823381 1.096792 6 1 0 -0.475380 -0.823381 1.096792 7 5 0 0.000000 0.000000 -0.936798 8 7 0 0.000000 0.000000 0.731265 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686289 17.4993457 17.4993457 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 40.4350339885 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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. 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. Keep R1 ints in memory in canonical form, NReq=2589559. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246889355 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0104 ********************************************************************** 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 -- -14.41343 -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 0.78871 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 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44310 2.44310 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72446 2.90642 2.90642 3.04019 3.16339 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 0.766714 -0.020038 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766714 -0.020038 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020038 0.766714 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418970 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418970 -0.021357 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021357 0.418970 7 B 0.417343 0.417343 0.417343 -0.017535 -0.017535 -0.017535 8 N -0.027546 -0.027546 -0.027546 0.338485 0.338485 0.338485 7 8 1 H 0.417343 -0.027546 2 H 0.417343 -0.027546 3 H 0.417343 -0.027546 4 H -0.017535 0.338485 5 H -0.017535 0.338485 6 H -0.017535 0.338485 7 B 3.582090 0.182850 8 N 0.182850 6.475918 Mulliken charges: 1 1 H -0.116958 2 H -0.116958 3 H -0.116958 4 H 0.302273 5 H 0.302273 6 H 0.302273 7 B 0.035636 8 N -0.591583 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315237 8 N 0.315237 Electronic spatial extent (au): = 117.9531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5651 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5751 ZZ= -16.1083 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1777 ZZ= -0.3555 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5918 YYY= 0.0000 ZZZ= 18.3935 XYY= -1.5918 XXY= 0.0000 XXZ= 8.1087 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1087 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2962 YYYY= -34.2962 ZZZZ= -106.7224 XXXY= 0.0000 XXXZ= 0.7843 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4321 XXZZ= -23.5233 YYZZ= -23.5233 XXYZ= 0.0000 YYXZ= -0.7843 ZZXY= 0.0000 N-N= 4.043503398850D+01 E-N=-2.729566451125D+02 KE= 8.236639792060D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000148 0.000114488 0.000039832 2 1 0.000099073 -0.000057368 0.000039826 3 1 -0.000099222 -0.000057111 0.000039826 4 1 0.000000041 -0.000097953 -0.000051456 5 1 0.000084805 0.000049009 -0.000051451 6 1 -0.000084846 0.000048938 -0.000051451 7 5 0.000000000 -0.000000004 -0.000021131 8 7 0.000000000 0.000000000 0.000056004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114488 RMS 0.000059297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120831 RMS 0.000057155 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 --- 0.44562 0.44562 0.44562 RFO step: Lambda=-3.24547213D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029377 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.10D-07 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28664 -0.00012 0.00000 -0.00050 -0.00050 2.28614 R2 2.28664 -0.00012 0.00000 -0.00050 -0.00050 2.28614 R3 2.28664 -0.00012 0.00000 -0.00050 -0.00050 2.28614 R4 1.92488 -0.00011 0.00000 -0.00025 -0.00025 1.92463 R5 1.92488 -0.00011 0.00000 -0.00025 -0.00025 1.92463 R6 1.92488 -0.00011 0.00000 -0.00025 -0.00025 1.92463 R7 3.15218 -0.00010 0.00000 -0.00050 -0.00050 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 1.82556 -0.00001 0.00000 -0.00008 -0.00008 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 1.88267 0.00001 0.00000 0.00008 0.00008 1.88274 A8 1.88267 0.00001 0.00000 0.00008 0.00008 1.88274 A9 1.93783 -0.00001 0.00000 -0.00007 -0.00007 1.93776 A10 1.88267 0.00001 0.00000 0.00008 0.00008 1.88274 A11 1.93783 -0.00001 0.00000 -0.00007 -0.00007 1.93776 A12 1.93783 -0.00001 0.00000 -0.00007 -0.00007 1.93776 D1 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D2 -1.04720 0.00000 0.00000 -0.00003 -0.00003 -1.04722 D3 1.04720 0.00000 0.00000 -0.00003 -0.00003 1.04717 D4 -1.04720 0.00000 0.00000 -0.00003 -0.00003 -1.04722 D5 1.04720 0.00000 0.00000 -0.00003 -0.00003 1.04717 D6 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D7 1.04720 0.00000 0.00000 -0.00003 -0.00003 1.04717 D8 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D9 -1.04720 0.00000 0.00000 -0.00003 -0.00003 -1.04722 Item Value Threshold Converged? Maximum Force 0.000121 0.000015 NO RMS Force 0.000057 0.000010 NO Maximum Displacement 0.000529 0.000060 NO RMS Displacement 0.000294 0.000040 NO Predicted change in Energy=-1.622736D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000012 -1.170750 -1.241468 2 1 0 -1.013905 0.585365 -1.241468 3 1 0 1.013894 0.585385 -1.241468 4 1 0 0.000015 0.950664 1.096524 5 1 0 -0.823306 -0.475319 1.096524 6 1 0 0.823292 -0.475345 1.096524 7 5 0 0.000000 0.000000 -0.936684 8 7 0 0.000000 0.000000 0.731114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027799 0.000000 3 H 2.027799 2.027799 0.000000 4 H 3.156993 2.574429 2.574410 0.000000 5 H 2.574429 2.574410 3.156993 1.646598 0.000000 6 H 2.574410 3.156993 2.574429 1.646598 1.646598 7 B 1.209773 1.209773 1.209773 2.244482 2.244482 8 N 2.293847 2.293847 2.293847 1.018473 1.018473 6 7 8 6 H 0.000000 7 B 2.244482 0.000000 8 N 1.018473 1.667798 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.170750 -0.000012 -1.241443 2 1 0 0.585365 1.013905 -1.241443 3 1 0 0.585385 -1.013894 -1.241443 4 1 0 0.950664 -0.000015 1.096550 5 1 0 -0.475319 0.823306 1.096550 6 1 0 -0.475345 -0.823292 1.096550 7 5 0 0.000000 0.000000 -0.936659 8 7 0 0.000000 0.000000 0.731139 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4920649 17.5056792 17.5056792 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 40.4419134903 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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: "\\icnas1.cc.ic.ac.uk\cpc112\Desktop\Third Year Computational Lab\BH3NH3\CC_BH3NH3_Optimisation.chk" 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) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) Keep R1 ints in memory in canonical form, NReq=2589559. 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. SCF Done: E(RB3LYP) = -83.2246891022 A.U. after 6 cycles NFock= 6 Conv=0.20D-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 1 0.000000090 0.000003900 -0.000006667 2 1 0.000003331 -0.000002024 -0.000006673 3 1 -0.000003421 -0.000001868 -0.000006673 4 1 -0.000000031 0.000000637 -0.000005511 5 1 -0.000000540 -0.000000349 -0.000005506 6 1 0.000000571 -0.000000294 -0.000005506 7 5 0.000000000 -0.000000004 0.000032643 8 7 0.000000000 0.000000001 0.000003892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032643 RMS 0.000007506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012630 RMS 0.000005538 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= -1.67D-07 DEPred=-1.62D-07 R= 1.03D+00 Trust test= 1.03D+00 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 --- 0.15509 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16243 0.19118 0.23947 0.23947 0.24271 Eigenvalues --- 0.44562 0.44562 0.44676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.14296906D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02683 -0.02683 Iteration 1 RMS(Cart)= 0.00003147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.00D-07 for atom 2. 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 0.00000 -0.00002 2.28612 R3 2.28614 0.00000 -0.00001 0.00000 -0.00002 2.28612 R4 1.92463 0.00000 -0.00001 0.00000 -0.00001 1.92463 R5 1.92463 0.00000 -0.00001 0.00000 -0.00001 1.92463 R6 1.92463 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 -0.00005 -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 0.00007 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 0.00003 1.88278 A11 1.93776 0.00000 0.00000 -0.00003 -0.00003 1.93773 A12 1.93776 0.00000 0.00000 -0.00003 -0.00003 1.93773 D1 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D2 -1.04722 0.00000 0.00000 -0.00001 -0.00001 -1.04723 D3 1.04717 0.00000 0.00000 -0.00001 -0.00001 1.04717 D4 -1.04722 0.00000 0.00000 -0.00001 -0.00001 -1.04723 D5 1.04717 0.00000 0.00000 -0.00001 -0.00001 1.04717 D6 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D7 1.04717 0.00000 0.00000 -0.00001 -0.00001 1.04717 D8 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D9 -1.04722 0.00000 0.00000 -0.00001 -0.00001 -1.04723 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000112 0.000060 NO RMS Displacement 0.000031 0.000040 YES Predicted change in Energy=-2.703708D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000015 -1.170722 -1.241482 2 1 0 -1.013882 0.585348 -1.241482 3 1 0 1.013867 0.585374 -1.241482 4 1 0 0.000019 0.950672 1.096512 5 1 0 -0.823316 -0.475320 1.096512 6 1 0 0.823297 -0.475352 1.096512 7 5 0 0.000000 0.000000 -0.936625 8 7 0 0.000000 0.000000 0.731134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027750 0.000000 3 H 2.027750 2.027750 0.000000 4 H 3.156981 2.574427 2.574403 0.000000 5 H 2.574427 2.574403 3.156981 1.646613 0.000000 6 H 2.574403 3.156981 2.574427 1.646613 1.646613 7 B 1.209764 1.209764 1.209764 2.244421 2.244421 8 N 2.293863 2.293863 2.293863 1.018469 1.018469 6 7 8 6 H 0.000000 7 B 2.244421 0.000000 8 N 1.018469 1.667759 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.170722 -0.000015 -1.241477 2 1 0 0.585348 1.013882 -1.241477 3 1 0 0.585374 -1.013867 -1.241477 4 1 0 0.950672 -0.000019 1.096518 5 1 0 -0.475320 0.823316 1.096518 6 1 0 -0.475352 -0.823297 1.096518 7 5 0 0.000000 0.000000 -0.936619 8 7 0 0.000000 0.000000 0.731139 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4937141 17.5061829 17.5061829 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 40.4423423864 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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: "\\icnas1.cc.ic.ac.uk\cpc112\Desktop\Third Year Computational Lab\BH3NH3\CC_BH3NH3_Optimisation.chk" 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) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) Keep R1 ints in memory in canonical form, NReq=2589559. 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. SCF Done: E(RB3LYP) = -83.2246891057 A.U. after 5 cycles NFock= 5 Conv=0.30D-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 1 0.000000073 -0.000002040 -0.000002226 2 1 -0.000001805 0.000000961 -0.000002232 3 1 0.000001732 0.000001088 -0.000002232 4 1 -0.000000052 0.000001226 -0.000001375 5 1 -0.000001040 -0.000000660 -0.000001370 6 1 0.000001091 -0.000000571 -0.000001370 7 5 0.000000000 -0.000000004 0.000015720 8 7 0.000000000 0.000000001 -0.000004916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015720 RMS 0.000003588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009030 RMS 0.000002264 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= -3.50D-09 DEPred=-2.70D-09 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.86D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00230 0.05428 0.05428 0.06603 0.06603 Eigenvalues --- 0.10009 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16123 0.19732 0.23947 0.23947 0.26159 Eigenvalues --- 0.44562 0.44562 0.45141 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.11838544D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.43119 -0.43890 0.00771 Iteration 1 RMS(Cart)= 0.00001931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.01D-07 for atom 3. 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 1.98748 A3 1.82554 0.00000 0.00003 0.00000 0.00003 1.82557 A4 1.98750 0.00000 -0.00002 0.00000 -0.00002 1.98748 A5 1.82554 0.00000 0.00003 0.00000 0.00003 1.82557 A6 1.82554 0.00000 0.00003 0.00000 0.00003 1.82557 A7 1.88278 0.00000 0.00001 0.00000 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 0.00000 0.00002 1.88280 A11 1.93773 0.00000 -0.00001 0.00000 -0.00002 1.93771 A12 1.93773 0.00000 -0.00001 0.00000 -0.00002 1.93771 D1 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D2 -1.04723 0.00000 0.00000 0.00000 0.00000 -1.04723 D3 1.04717 0.00000 0.00000 0.00000 0.00000 1.04716 D4 -1.04723 0.00000 0.00000 0.00000 0.00000 -1.04723 D5 1.04717 0.00000 0.00000 0.00000 0.00000 1.04716 D6 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D7 1.04717 0.00000 0.00000 0.00000 0.00000 1.04716 D8 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D9 -1.04723 0.00000 0.00000 0.00000 0.00000 -1.04723 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000074 0.000060 NO RMS Displacement 0.000019 0.000040 YES Predicted change in Energy=-6.169132D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000016 -1.170718 -1.241476 2 1 0 -1.013880 0.585345 -1.241476 3 1 0 1.013864 0.585373 -1.241476 4 1 0 0.000020 0.950679 1.096493 5 1 0 -0.823322 -0.475322 1.096493 6 1 0 0.823302 -0.475357 1.096493 7 5 0 0.000000 0.000000 -0.936586 8 7 0 0.000000 0.000000 0.731132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027744 0.000000 3 H 2.027744 2.027744 0.000000 4 H 3.156964 2.574405 2.574378 0.000000 5 H 2.574405 2.574378 3.156964 1.646624 0.000000 6 H 2.574378 3.156964 2.574405 1.646624 1.646624 7 B 1.209768 1.209768 1.209768 2.244370 2.244370 8 N 2.293853 2.293853 2.293853 1.018469 1.018469 6 7 8 6 H 0.000000 7 B 2.244370 0.000000 8 N 1.018469 1.667718 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.170718 -0.000016 -1.241478 2 1 0 0.585345 1.013880 -1.241478 3 1 0 0.585373 -1.013864 -1.241478 4 1 0 0.950679 -0.000020 1.096490 5 1 0 -0.475322 0.823322 1.096490 6 1 0 -0.475357 -0.823302 1.096490 7 5 0 0.000000 0.000000 -0.936588 8 7 0 0.000000 0.000000 0.731129 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935841 17.5067920 17.5067920 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 40.4427008890 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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: "\\icnas1.cc.ic.ac.uk\cpc112\Desktop\Third Year Computational Lab\BH3NH3\CC_BH3NH3_Optimisation.chk" 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) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) Keep R1 ints in memory in canonical form, NReq=2589559. 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. SCF Done: E(RB3LYP) = -83.2246891064 A.U. after 4 cycles NFock= 4 Conv=0.94D-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 1 0.000000067 -0.000000971 -0.000000345 2 1 -0.000000877 0.000000432 -0.000000351 3 1 0.000000809 0.000000548 -0.000000351 4 1 -0.000000059 0.000000241 0.000000770 5 1 -0.000000183 -0.000000175 0.000000774 6 1 0.000000242 -0.000000072 0.000000774 7 5 0.000000000 -0.000000004 0.000002966 8 7 0.000000000 0.000000001 -0.000004238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004238 RMS 0.000001154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001919 RMS 0.000000592 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= -6.82D-10 DEPred=-6.17D-10 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.09D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00230 0.05428 0.05428 0.06602 0.06602 Eigenvalues --- 0.09229 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16493 0.20703 0.23947 0.23947 0.24207 Eigenvalues --- 0.44562 0.44562 0.44581 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.27652142D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.22207 -0.29634 0.07155 0.00273 Iteration 1 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.01D-07 for atom 3. 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 2.28614 R2 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R3 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 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 -0.00002 3.15151 A1 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A2 1.98748 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 0.00000 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 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D2 -1.04723 0.00000 0.00000 0.00000 0.00000 -1.04723 D3 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D4 -1.04723 0.00000 0.00000 0.00000 0.00000 -1.04723 D5 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D6 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D7 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D8 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D9 -1.04723 0.00000 0.00000 0.00000 0.00000 -1.04723 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000009 0.000060 YES RMS Displacement 0.000002 0.000040 YES Predicted change in Energy=-2.762787D-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) 113.874 -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) 104.5973 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8763 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8763 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0226 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8763 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0226 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0226 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 179.998 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.002 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 59.998 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.002 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 59.998 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 179.998 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.998 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 179.998 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000016 -1.170718 -1.241476 2 1 0 -1.013880 0.585345 -1.241476 3 1 0 1.013864 0.585373 -1.241476 4 1 0 0.000020 0.950679 1.096493 5 1 0 -0.823322 -0.475322 1.096493 6 1 0 0.823302 -0.475357 1.096493 7 5 0 0.000000 0.000000 -0.936586 8 7 0 0.000000 0.000000 0.731132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027744 0.000000 3 H 2.027744 2.027744 0.000000 4 H 3.156964 2.574405 2.574378 0.000000 5 H 2.574405 2.574378 3.156964 1.646624 0.000000 6 H 2.574378 3.156964 2.574405 1.646624 1.646624 7 B 1.209768 1.209768 1.209768 2.244370 2.244370 8 N 2.293853 2.293853 2.293853 1.018469 1.018469 6 7 8 6 H 0.000000 7 B 2.244370 0.000000 8 N 1.018469 1.667718 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.170718 -0.000016 -1.241478 2 1 0 0.585345 1.013880 -1.241478 3 1 0 0.585373 -1.013864 -1.241478 4 1 0 0.950679 -0.000020 1.096490 5 1 0 -0.475322 0.823322 1.096490 6 1 0 -0.475357 -0.823302 1.096490 7 5 0 0.000000 0.000000 -0.936588 8 7 0 0.000000 0.000000 0.731129 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935841 17.5067920 17.5067920 ********************************************************************** 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 -- -14.41340 -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 0.24968 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 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27051 2.27051 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 3.16380 Alpha virt. eigenvalues -- 3.21912 3.21912 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 -0.020034 0.003405 -0.001442 -0.001442 2 H -0.020034 0.766686 -0.020034 -0.001442 -0.001442 0.003405 3 H -0.020034 -0.020034 0.766686 -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 0.418938 7 B 0.417381 0.417381 0.417381 -0.017553 -0.017553 -0.017553 8 N -0.027571 -0.027571 -0.027571 0.338533 0.338533 0.338533 7 8 1 H 0.417381 -0.027571 2 H 0.417381 -0.027571 3 H 0.417381 -0.027571 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 6.475572 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 -0.591431 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315391 8 N 0.315391 Electronic spatial extent (au): = 117.9165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5646 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5735 YY= -15.5735 ZZ= -16.1086 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1784 YY= 0.1784 ZZ= -0.3567 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5915 YYY= 0.0000 ZZZ= 18.3851 XYY= -1.5915 XXY= 0.0000 XXZ= 8.1062 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1062 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2846 YYYY= -34.2846 ZZZZ= -106.6766 XXXY= 0.0000 XXXZ= 0.7837 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4282 XXZZ= -23.5140 YYZZ= -23.5140 XXYZ= -0.0001 YYXZ= -0.7837 ZZXY= 0.0000 N-N= 4.044270088902D+01 E-N=-2.729731421616D+02 KE= 8.236809110348D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|CPC112|12 -Dec-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine||CC BH3NH3 Optimisation||0,1|H,0.000016365,-1.1707184277 ,-1.2414755893|H,-1.0138800815,0.5853450414,-1.2414755893|H,1.01386371 66,0.5853733863,-1.2414755893|H,0.0000201559,0.9506785402,1.0964931446 |H,-0.8233218446,-0.4753218146,1.0964931446|H,0.8233016887,-0.47535672 56,1.0964931446|B,0.,0.,-0.9365856|N,0.,0.,0.7311321176||Version=EM64W -G09RevD.01|State=1-A|HF=-83.2246891|RMSD=9.428e-009|RMSF=1.154e-006|D ipole=0.,0.,2.1892771|Quadrupole=0.1326106,0.1326106,-0.2652211,0.,0., 0.|PG=C03 [C3(B1N1),X(H6)]||@ AND THIS OUR LIFE, EXEMPT FROM PUBLIC HAUNT, FINDS TONGUES IN TREES, BOOKS IN THE RUNNING BROOKS, SERMONS IN STONES, AND GOOD IN EVERYTHING. I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 12 12:31:46 2014.