Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5940. 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 14-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\sz3511\Desktop\Computational- Inorganic\Day 3\Association Energy\BH3NH3_OPT.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- BH3NH3 OPT ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.78202 1.35743 0. H -0.78224 -0.20984 -0.90492 H -0.7823 -0.20989 0.90486 H 1.50885 -0.73218 0.00006 H 1.50837 0.83504 -0.90498 H 1.50839 0.83512 0.90492 N 1.11335 0.3125 0. B -0.3869 0.3125 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.1171 estimate D2E/DX2 ! ! R2 R(2,8) 1.1171 estimate D2E/DX2 ! ! R3 R(3,8) 1.1171 estimate D2E/DX2 ! ! R4 R(4,7) 1.117 estimate D2E/DX2 ! ! R5 R(5,7) 1.1172 estimate D2E/DX2 ! ! R6 R(6,7) 1.1172 estimate D2E/DX2 ! ! R7 R(7,8) 1.5003 estimate D2E/DX2 ! ! A1 A(4,7,5) 108.1971 estimate D2E/DX2 ! ! A2 A(4,7,6) 108.1957 estimate D2E/DX2 ! ! A3 A(4,7,8) 110.7359 estimate D2E/DX2 ! ! A4 A(5,7,6) 108.1987 estimate D2E/DX2 ! ! A5 A(5,7,8) 110.7071 estimate D2E/DX2 ! ! A6 A(6,7,8) 110.7081 estimate D2E/DX2 ! ! A7 A(1,8,2) 108.191 estimate D2E/DX2 ! ! A8 A(1,8,3) 108.1922 estimate D2E/DX2 ! ! A9 A(1,8,7) 110.7128 estimate D2E/DX2 ! ! A10 A(2,8,3) 108.193 estimate D2E/DX2 ! ! A11 A(2,8,7) 110.7248 estimate D2E/DX2 ! ! A12 A(3,8,7) 110.7282 estimate D2E/DX2 ! ! D1 D(4,7,8,1) 179.9967 estimate D2E/DX2 ! ! D2 D(4,7,8,2) -60.0088 estimate D2E/DX2 ! ! D3 D(4,7,8,3) 59.9984 estimate D2E/DX2 ! ! D4 D(5,7,8,1) -59.9975 estimate D2E/DX2 ! ! D5 D(5,7,8,2) 59.997 estimate D2E/DX2 ! ! D6 D(5,7,8,3) -179.9958 estimate D2E/DX2 ! ! D7 D(6,7,8,1) 59.992 estimate D2E/DX2 ! ! D8 D(6,7,8,2) 179.9866 estimate D2E/DX2 ! ! D9 D(6,7,8,3) -60.0063 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 -0.782019 1.357431 0.000000 2 1 0 -0.782241 -0.209842 -0.904922 3 1 0 -0.782300 -0.209887 0.904863 4 1 0 1.508845 -0.732179 0.000060 5 1 0 1.508367 0.835042 -0.904978 6 1 0 1.508385 0.835124 0.904921 7 7 0 1.113345 0.312500 0.000000 8 5 0 -0.386905 0.312500 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809759 0.000000 3 H 1.809769 1.809785 0.000000 4 H 3.100730 2.518115 2.518095 0.000000 5 H 2.517488 2.517671 3.100735 1.809772 0.000000 6 H 2.517466 3.100718 2.517794 1.809755 1.809899 7 N 2.164321 2.164479 2.164517 1.117038 1.117174 8 B 1.117137 1.117146 1.117140 2.164537 2.164276 6 7 8 6 H 0.000000 7 N 1.117173 0.000000 8 B 2.164288 1.500250 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 76.5501021 20.0983637 20.0980561 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.7274035041 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 off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 5.69D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2586949. 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) = -83.1836745062 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.43760 -6.62437 -0.92391 -0.52664 -0.52662 Alpha occ. eigenvalues -- -0.51883 -0.36534 -0.25519 -0.25519 Alpha virt. eigenvalues -- -0.00031 0.06731 0.06734 0.23256 0.24782 Alpha virt. eigenvalues -- 0.24784 0.29801 0.45129 0.45129 0.49986 Alpha virt. eigenvalues -- 0.67091 0.69324 0.69327 0.73652 0.75662 Alpha virt. eigenvalues -- 0.75667 0.86744 0.97677 0.97679 1.13700 Alpha virt. eigenvalues -- 1.20112 1.20118 1.43831 1.58541 1.58546 Alpha virt. eigenvalues -- 1.78205 1.94185 1.94188 1.95620 2.01270 Alpha virt. eigenvalues -- 2.01280 2.12761 2.25398 2.25402 2.34314 Alpha virt. eigenvalues -- 2.45719 2.45721 2.57989 2.68577 2.73388 Alpha virt. eigenvalues -- 2.73400 2.87488 2.87492 2.94161 3.25557 Alpha virt. eigenvalues -- 3.25570 3.28269 3.48937 3.48940 3.63271 Alpha virt. eigenvalues -- 4.07178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.748093 -0.017998 -0.017996 0.005360 -0.003240 -0.003242 2 H -0.017998 0.748030 -0.017979 -0.003235 -0.003237 0.005358 3 H -0.017996 -0.017979 0.748011 -0.003236 0.005357 -0.003236 4 H 0.005360 -0.003235 -0.003236 0.454181 -0.021390 -0.021391 5 H -0.003240 -0.003237 0.005357 -0.021390 0.454183 -0.021379 6 H -0.003242 0.005358 -0.003236 -0.021391 -0.021379 0.454192 7 N -0.028925 -0.028909 -0.028904 0.321676 0.321687 0.321683 8 B 0.422632 0.422631 0.422634 -0.033094 -0.033125 -0.033125 7 8 1 H -0.028925 0.422632 2 H -0.028909 0.422631 3 H -0.028904 0.422634 4 H 0.321676 -0.033094 5 H 0.321687 -0.033125 6 H 0.321683 -0.033125 7 N 6.402935 0.250714 8 B 0.250714 3.638194 Mulliken charges: 1 1 H -0.104684 2 H -0.104661 3 H -0.104652 4 H 0.301129 5 H 0.301145 6 H 0.301140 7 N -0.531957 8 B -0.057461 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.371457 8 B -0.371457 Electronic spatial extent (au): = 124.7761 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6587 Y= 0.0004 Z= 0.0000 Tot= 5.6587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1397 YY= -14.9502 ZZ= -14.9498 XY= 1.7684 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5402 YY= -1.2703 ZZ= -1.2699 XY= 1.7684 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.7078 YYY= -15.9626 ZZZ= 0.0000 XYY= 1.4064 XXY= -3.4829 XXZ= 0.0001 XZZ= 0.8538 YZZ= -2.7259 YYZ= 0.0002 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -85.0932 YYYY= -42.5485 ZZZZ= -31.3544 XXXY= -0.8516 XXXZ= 0.0001 YYYX= -1.1049 YYYZ= 0.0002 ZZZX= -0.0005 ZZZY= 0.0000 XXYY= -18.0311 XXZZ= -16.9439 YYZZ= -10.6945 XXYZ= 0.0000 YYXZ= 0.0003 ZZXY= 2.3456 N-N= 4.172740350406D+01 E-N=-2.756667019400D+02 KE= 8.241612072740D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.011221454 0.052306073 0.000000889 2 1 -0.011206096 -0.026147176 -0.045289586 3 1 -0.011206806 -0.026149989 0.045291326 4 1 -0.015270642 0.058007318 -0.000004969 5 1 -0.015250685 -0.029035283 0.050301388 6 1 -0.015251664 -0.029038355 -0.050296998 7 7 0.096465845 0.000076568 0.000003207 8 5 -0.017058497 -0.000019155 -0.000005256 ------------------------------------------------------------------- Cartesian Forces: Max 0.096465845 RMS 0.034754586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059721362 RMS 0.028229585 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 --- 0.00895 0.05926 0.05926 0.05928 0.05929 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31852 0.31852 0.31855 0.31856 Eigenvalues --- 0.31856 0.31866 0.32351 RFO step: Lambda=-6.00990343D-02 EMin= 8.94965559D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.06060026 RMS(Int)= 0.00110052 Iteration 2 RMS(Cart)= 0.00155176 RMS(Int)= 0.00020298 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00020298 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 0.05290 0.00000 0.10342 0.10342 2.21450 R2 2.11110 0.05288 0.00000 0.10338 0.10338 2.21448 R3 2.11109 0.05288 0.00000 0.10339 0.10339 2.21448 R4 2.11090 -0.05965 0.00000 -0.11660 -0.11660 1.99429 R5 2.11115 -0.05972 0.00000 -0.11678 -0.11678 1.99438 R6 2.11115 -0.05972 0.00000 -0.11677 -0.11677 1.99438 R7 2.83506 0.05069 0.00000 0.09783 0.09783 2.93289 A1 1.88840 -0.00660 0.00000 -0.02222 -0.02242 1.86598 A2 1.88837 -0.00660 0.00000 -0.02221 -0.02241 1.86596 A3 1.93271 0.00630 0.00000 0.02119 0.02097 1.95368 A4 1.88842 -0.00662 0.00000 -0.02225 -0.02246 1.86596 A5 1.93220 0.00634 0.00000 0.02131 0.02109 1.95329 A6 1.93222 0.00634 0.00000 0.02131 0.02109 1.95331 A7 1.88829 0.00845 0.00000 0.02844 0.02805 1.91634 A8 1.88831 0.00845 0.00000 0.02844 0.02805 1.91636 A9 1.93230 -0.00807 0.00000 -0.02714 -0.02752 1.90478 A10 1.88832 0.00846 0.00000 0.02846 0.02807 1.91640 A11 1.93251 -0.00810 0.00000 -0.02724 -0.02763 1.90489 A12 1.93257 -0.00811 0.00000 -0.02727 -0.02765 1.90492 D1 3.14154 0.00000 0.00000 0.00000 0.00000 3.14153 D2 -1.04735 0.00000 0.00000 0.00003 0.00003 -1.04732 D3 1.04717 0.00000 0.00000 -0.00001 -0.00001 1.04716 D4 -1.04715 0.00000 0.00000 -0.00001 -0.00001 -1.04716 D5 1.04715 0.00000 0.00000 0.00002 0.00002 1.04717 D6 -3.14152 0.00000 0.00000 -0.00002 -0.00002 -3.14154 D7 1.04706 0.00000 0.00000 0.00000 0.00000 1.04705 D8 3.14136 0.00000 0.00000 0.00003 0.00003 3.14138 D9 -1.04731 0.00000 0.00000 -0.00001 -0.00001 -1.04732 Item Value Threshold Converged? Maximum Force 0.059721 0.000015 NO RMS Force 0.028230 0.000010 NO Maximum Displacement 0.124322 0.000060 NO RMS Displacement 0.060119 0.000040 NO Predicted change in Energy=-3.072733D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.800655 1.419631 -0.000001 2 1 0 -0.800755 -0.240941 -0.958789 3 1 0 -0.800799 -0.240987 0.958729 4 1 0 1.529793 -0.666390 0.000055 5 1 0 1.529430 0.802123 -0.847915 6 1 0 1.529440 0.802201 0.847868 7 7 0 1.135523 0.312529 0.000001 8 5 0 -0.416498 0.312523 -0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.917492 0.000000 3 H 1.917503 1.917518 0.000000 4 H 3.127694 2.555746 2.555715 0.000000 5 H 2.555302 2.555393 3.127620 1.695754 0.000000 6 H 2.555277 3.127613 2.555493 1.695744 1.695782 7 N 2.230349 2.230421 2.230444 1.055335 1.055379 8 B 1.171864 1.171854 1.171850 2.178604 2.178369 6 7 8 6 H 0.000000 7 N 1.055380 0.000000 8 B 2.178382 1.552020 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 76.5296999 19.1467232 19.1466249 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3771453593 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 off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.05D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sz3511\Desktop\Computational- Inorganic\Day 3\Association Energy\BH3NH3_OPT.chk" B after Tr= 0.001544 0.000026 -0.000002 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2586949. 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) = -83.2156659226 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000950594 0.020430199 0.000000829 2 1 -0.000939181 -0.010219256 -0.017693461 3 1 -0.000938927 -0.010219843 0.017694981 4 1 -0.008851647 0.024559860 -0.000002659 5 1 -0.008834845 -0.012293457 0.021300900 6 1 -0.008835814 -0.012294695 -0.021299457 7 7 0.054456957 0.000034643 0.000002487 8 5 -0.025105950 0.000002549 -0.000003619 ------------------------------------------------------------------- Cartesian Forces: Max 0.054456957 RMS 0.016953771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027934652 RMS 0.012298691 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.20D-02 DEPred=-3.07D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9998D-01 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05714 0.05716 0.06207 0.06208 Eigenvalues --- 0.15281 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16275 0.28459 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.31992 0.34154 RFO step: Lambda=-1.87041052D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.70810. Iteration 1 RMS(Cart)= 0.04359049 RMS(Int)= 0.00175254 Iteration 2 RMS(Cart)= 0.00177776 RMS(Int)= 0.00085285 Iteration 3 RMS(Cart)= 0.00000507 RMS(Int)= 0.00085284 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21450 0.01961 0.07323 -0.01245 0.06078 2.27528 R2 2.21448 0.01961 0.07321 -0.01242 0.06078 2.27526 R3 2.21448 0.01961 0.07321 -0.01242 0.06078 2.27526 R4 1.99429 -0.02609 -0.08257 -0.00711 -0.08967 1.90462 R5 1.99438 -0.02611 -0.08269 -0.00710 -0.08979 1.90459 R6 1.99438 -0.02611 -0.08269 -0.00710 -0.08979 1.90459 R7 2.93289 0.02793 0.06927 0.03627 0.10555 3.03844 A1 1.86598 -0.00097 -0.01588 0.02016 0.00414 1.87012 A2 1.86596 -0.00097 -0.01587 0.02017 0.00416 1.87012 A3 1.95368 0.00087 0.01485 -0.01868 -0.00399 1.94968 A4 1.86596 -0.00098 -0.01590 0.02011 0.00406 1.87003 A5 1.95329 0.00090 0.01493 -0.01848 -0.00371 1.94958 A6 1.95331 0.00090 0.01493 -0.01849 -0.00372 1.94959 A7 1.91634 0.00643 0.01986 0.03073 0.04864 1.96498 A8 1.91636 0.00643 0.01986 0.03072 0.04863 1.96499 A9 1.90478 -0.00650 -0.01949 -0.03101 -0.05219 1.85259 A10 1.91640 0.00643 0.01988 0.03067 0.04858 1.96498 A11 1.90489 -0.00652 -0.01956 -0.03113 -0.05240 1.85249 A12 1.90492 -0.00652 -0.01958 -0.03114 -0.05242 1.85250 D1 3.14153 0.00000 0.00000 0.00001 0.00000 3.14154 D2 -1.04732 0.00000 0.00002 0.00007 0.00008 -1.04724 D3 1.04716 0.00000 -0.00001 -0.00004 -0.00004 1.04712 D4 -1.04716 0.00000 -0.00001 -0.00002 -0.00003 -1.04719 D5 1.04717 0.00000 0.00002 0.00004 0.00005 1.04722 D6 -3.14154 0.00000 -0.00001 -0.00007 -0.00008 3.14157 D7 1.04705 0.00000 0.00000 0.00003 0.00002 1.04708 D8 3.14138 0.00000 0.00002 0.00009 0.00010 3.14149 D9 -1.04732 0.00000 -0.00001 -0.00002 -0.00002 -1.04734 Item Value Threshold Converged? Maximum Force 0.027935 0.000015 NO RMS Force 0.012299 0.000010 NO Maximum Displacement 0.093510 0.000060 NO RMS Displacement 0.043726 0.000040 NO Predicted change in Energy=-8.225314D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.789823 1.469115 -0.000001 2 1 0 -0.789686 -0.265707 -1.001627 3 1 0 -0.789712 -0.265742 1.001571 4 1 0 1.525676 -0.623820 0.000045 5 1 0 1.525579 0.780807 -0.810951 6 1 0 1.525574 0.780877 0.810918 7 7 0 1.152873 0.312581 0.000002 8 5 0 -0.455001 0.312578 -0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.003212 0.000000 3 H 2.003216 2.003198 0.000000 4 H 3.121204 2.548037 2.547999 0.000000 5 H 2.548037 2.547940 3.121069 1.621940 0.000000 6 H 2.548004 3.121071 2.548001 1.621939 1.621869 7 N 2.260893 2.260799 2.260804 1.007883 1.007864 8 B 1.204028 1.204018 1.204016 2.190873 2.190789 6 7 8 6 H 0.000000 7 N 1.007865 0.000000 8 B 2.190797 1.607874 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 75.4810342 18.4343062 18.4341736 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2021317291 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 off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.88D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sz3511\Desktop\Computational- Inorganic\Day 3\Association Energy\BH3NH3_OPT.chk" B after Tr= -0.005239 0.000055 -0.000004 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2586949. 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) = -83.2234684540 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000313250 0.003450416 0.000000209 2 1 0.000306562 -0.001731114 -0.002991803 3 1 0.000306444 -0.001731045 0.002992732 4 1 0.002663002 -0.009964798 0.000000107 5 1 0.002682228 0.004990816 -0.008649444 6 1 0.002681595 0.004991150 0.008648840 7 7 0.005376910 -0.000015012 0.000000644 8 5 -0.014329992 0.000009587 -0.000001285 ------------------------------------------------------------------- Cartesian Forces: Max 0.014329992 RMS 0.004960516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013403735 RMS 0.004424629 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -7.80D-03 DEPred=-8.23D-03 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 8.4853D-01 7.4575D-01 Trust test= 9.49D-01 RLast= 2.49D-01 DXMaxT set to 7.46D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05753 0.05754 0.06735 0.06735 Eigenvalues --- 0.13990 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16296 0.25172 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32660 0.45669 RFO step: Lambda=-1.64696360D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of -0.01595. Iteration 1 RMS(Cart)= 0.01458179 RMS(Int)= 0.00014420 Iteration 2 RMS(Cart)= 0.00018170 RMS(Int)= 0.00005261 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27528 0.00323 -0.00097 0.01922 0.01825 2.29354 R2 2.27526 0.00324 -0.00097 0.01925 0.01828 2.29354 R3 2.27526 0.00324 -0.00097 0.01925 0.01828 2.29354 R4 1.90462 0.01024 0.00143 0.01898 0.02041 1.92503 R5 1.90459 0.01027 0.00143 0.01906 0.02049 1.92508 R6 1.90459 0.01027 0.00143 0.01906 0.02049 1.92508 R7 3.03844 0.01340 -0.00168 0.05243 0.05075 3.08919 A1 1.87012 0.00114 -0.00007 0.00593 0.00585 1.87597 A2 1.87012 0.00115 -0.00007 0.00593 0.00585 1.87597 A3 1.94968 -0.00107 0.00006 -0.00559 -0.00554 1.94414 A4 1.87003 0.00114 -0.00006 0.00594 0.00586 1.87588 A5 1.94958 -0.00106 0.00006 -0.00545 -0.00541 1.94417 A6 1.94959 -0.00106 0.00006 -0.00546 -0.00541 1.94418 A7 1.96498 0.00142 -0.00078 0.01333 0.01243 1.97741 A8 1.96499 0.00142 -0.00078 0.01332 0.01243 1.97742 A9 1.85259 -0.00163 0.00083 -0.01533 -0.01460 1.83800 A10 1.96498 0.00141 -0.00077 0.01327 0.01237 1.97735 A11 1.85249 -0.00163 0.00084 -0.01533 -0.01460 1.83789 A12 1.85250 -0.00163 0.00084 -0.01534 -0.01461 1.83789 D1 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D2 -1.04724 0.00000 0.00000 0.00004 0.00004 -1.04720 D3 1.04712 0.00000 0.00000 -0.00001 -0.00001 1.04711 D4 -1.04719 0.00000 0.00000 -0.00003 -0.00003 -1.04722 D5 1.04722 0.00000 0.00000 0.00000 0.00000 1.04722 D6 3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14153 D7 1.04708 0.00000 0.00000 0.00004 0.00004 1.04712 D8 3.14149 0.00000 0.00000 0.00007 0.00007 3.14156 D9 -1.04734 0.00000 0.00000 0.00002 0.00002 -1.04732 Item Value Threshold Converged? Maximum Force 0.013404 0.000015 NO RMS Force 0.004425 0.000010 NO Maximum Displacement 0.034736 0.000060 NO RMS Displacement 0.014521 0.000040 NO Predicted change in Energy=-8.285152D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.793849 1.483199 -0.000006 2 1 0 -0.793692 -0.272780 -1.013818 3 1 0 -0.793713 -0.272804 1.013767 4 1 0 1.532906 -0.635899 0.000038 5 1 0 1.532936 0.786861 -0.821441 6 1 0 1.532926 0.786921 0.821415 7 7 0 1.161347 0.312605 0.000002 8 5 0 -0.473382 0.312585 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027628 0.000000 3 H 2.027630 2.027585 0.000000 4 H 3.147121 2.563751 2.563716 0.000000 5 H 2.563899 2.563796 3.147090 1.642887 0.000000 6 H 2.563868 3.147093 2.563837 1.642887 1.642857 7 N 2.278834 2.278746 2.278745 1.018683 1.018709 8 B 1.213687 1.213691 1.213690 2.219193 2.219233 6 7 8 6 H 0.000000 7 N 1.018709 0.000000 8 B 2.219237 1.634730 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.6322540 17.9774995 17.9773798 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.7241810113 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 off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.24D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sz3511\Desktop\Computational- Inorganic\Day 3\Association Energy\BH3NH3_OPT.chk" B after Tr= -0.002379 0.000015 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= 0.00 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2586949. 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) = -83.2244534344 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000725779 -0.001137444 -0.000000012 2 1 0.000720891 0.000566691 0.000983076 3 1 0.000720694 0.000566861 -0.000982584 4 1 -0.000243702 -0.000480807 -0.000000076 5 1 -0.000241591 0.000231965 -0.000404853 6 1 -0.000241767 0.000231752 0.000405148 7 7 0.007331018 0.000013711 -0.000000341 8 5 -0.008771323 0.000007272 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.008771323 RMS 0.002388838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006603958 RMS 0.001352693 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.85D-04 DEPred=-8.29D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.83D-02 DXNew= 1.2542D+00 2.3482D-01 Trust test= 1.19D+00 RLast= 7.83D-02 DXMaxT set to 7.46D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05808 0.05808 0.06879 0.06879 Eigenvalues --- 0.11255 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16281 0.21354 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.37458 0.45680 RFO step: Lambda=-2.01782243D-04 EMin= 8.94965547D-03 Quartic linear search produced a step of 0.27294. Iteration 1 RMS(Cart)= 0.00674480 RMS(Int)= 0.00005789 Iteration 2 RMS(Cart)= 0.00004350 RMS(Int)= 0.00004403 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29354 -0.00129 0.00498 -0.00394 0.00104 2.29457 R2 2.29354 -0.00128 0.00499 -0.00392 0.00106 2.29461 R3 2.29354 -0.00128 0.00499 -0.00392 0.00107 2.29461 R4 1.92503 0.00036 0.00557 -0.00534 0.00023 1.92526 R5 1.92508 0.00035 0.00559 -0.00540 0.00019 1.92527 R6 1.92508 0.00035 0.00559 -0.00540 0.00019 1.92527 R7 3.08919 0.00660 0.01385 0.02577 0.03962 3.12881 A1 1.87597 0.00038 0.00160 0.00234 0.00393 1.87989 A2 1.87597 0.00038 0.00160 0.00234 0.00393 1.87989 A3 1.94414 -0.00036 -0.00151 -0.00223 -0.00375 1.94039 A4 1.87588 0.00038 0.00160 0.00234 0.00393 1.87981 A5 1.94417 -0.00035 -0.00148 -0.00217 -0.00365 1.94052 A6 1.94418 -0.00036 -0.00148 -0.00217 -0.00366 1.94052 A7 1.97741 0.00045 0.00339 0.00408 0.00737 1.98478 A8 1.97742 0.00045 0.00339 0.00408 0.00737 1.98478 A9 1.83800 -0.00054 -0.00398 -0.00488 -0.00895 1.82904 A10 1.97735 0.00045 0.00338 0.00404 0.00731 1.98466 A11 1.83789 -0.00054 -0.00398 -0.00489 -0.00896 1.82892 A12 1.83789 -0.00054 -0.00399 -0.00489 -0.00896 1.82892 D1 3.14155 0.00000 0.00000 0.00001 0.00002 3.14156 D2 -1.04720 0.00000 0.00001 0.00003 0.00004 -1.04716 D3 1.04711 0.00000 0.00000 0.00000 0.00000 1.04710 D4 -1.04722 0.00000 -0.00001 0.00000 -0.00001 -1.04722 D5 1.04722 0.00000 0.00000 0.00002 0.00002 1.04724 D6 3.14153 0.00000 -0.00001 -0.00001 -0.00002 3.14150 D7 1.04712 0.00000 0.00001 0.00003 0.00004 1.04716 D8 3.14156 0.00000 0.00002 0.00005 0.00006 -3.14156 D9 -1.04732 0.00000 0.00001 0.00002 0.00002 -1.04730 Item Value Threshold Converged? Maximum Force 0.006604 0.000015 NO RMS Force 0.001353 0.000010 NO Maximum Displacement 0.024698 0.000060 NO RMS Displacement 0.006725 0.000040 NO Predicted change in Energy=-1.410618D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.796577 1.486561 -0.000013 2 1 0 -0.796394 -0.274485 -1.016719 3 1 0 -0.796413 -0.274493 1.016678 4 1 0 1.537290 -0.637371 0.000028 5 1 0 1.537399 0.787604 -0.822700 6 1 0 1.537384 0.787645 0.822684 7 7 0 1.169243 0.312631 0.000001 8 5 0 -0.486452 0.312597 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.033464 0.000000 3 H 2.033463 2.033396 0.000000 4 H 3.155633 2.571292 2.571270 0.000000 5 H 2.571536 2.571432 3.155636 1.645428 0.000000 6 H 2.571514 3.155637 2.571455 1.645429 1.645384 7 N 2.289663 2.289575 2.289574 1.018805 1.018810 8 B 1.214236 1.214255 1.214255 2.235614 2.235713 6 7 8 6 H 0.000000 7 N 1.018810 0.000000 8 B 2.235714 1.655695 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.2878359 17.6694563 17.6692825 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.5183875030 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 off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.39D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sz3511\Desktop\Computational- Inorganic\Day 3\Association Energy\BH3NH3_OPT.chk" B after Tr= -0.000513 0.000019 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= 0.00 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2586949. 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) = -83.2246407920 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000478856 -0.001715563 -0.000000090 2 1 0.000475376 0.000860070 0.001486156 3 1 0.000475375 0.000860212 -0.001486117 4 1 -0.000203289 -0.000003627 -0.000000023 5 1 -0.000198966 0.000000967 -0.000006121 6 1 -0.000198972 0.000000763 0.000006256 7 7 0.002831764 -0.000004095 -0.000000153 8 5 -0.003660145 0.000001274 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.003660145 RMS 0.001137568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002230537 RMS 0.000724567 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.87D-04 DEPred=-1.41D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.54D-02 DXNew= 1.2542D+00 1.3627D-01 Trust test= 1.33D+00 RLast= 4.54D-02 DXMaxT set to 7.46D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05845 0.05846 0.06965 0.06966 Eigenvalues --- 0.09128 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16236 0.19503 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.35037 0.47049 RFO step: Lambda=-3.47364096D-05 EMin= 8.94965439D-03 Quartic linear search produced a step of 0.47568. Iteration 1 RMS(Cart)= 0.00360570 RMS(Int)= 0.00001707 Iteration 2 RMS(Cart)= 0.00000488 RMS(Int)= 0.00001638 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29457 -0.00178 0.00049 -0.00545 -0.00496 2.28962 R2 2.29461 -0.00178 0.00051 -0.00545 -0.00495 2.28966 R3 2.29461 -0.00178 0.00051 -0.00545 -0.00495 2.28966 R4 1.92526 -0.00007 0.00011 -0.00007 0.00004 1.92530 R5 1.92527 -0.00007 0.00009 -0.00003 0.00006 1.92533 R6 1.92527 -0.00007 0.00009 -0.00003 0.00006 1.92533 R7 3.12881 0.00223 0.01885 0.00224 0.02109 3.14990 A1 1.87989 0.00018 0.00187 0.00052 0.00238 1.88228 A2 1.87989 0.00018 0.00187 0.00052 0.00238 1.88228 A3 1.94039 -0.00017 -0.00179 -0.00049 -0.00229 1.93810 A4 1.87981 0.00018 0.00187 0.00054 0.00240 1.88221 A5 1.94052 -0.00017 -0.00174 -0.00050 -0.00224 1.93828 A6 1.94052 -0.00017 -0.00174 -0.00050 -0.00224 1.93828 A7 1.98478 0.00003 0.00351 -0.00072 0.00275 1.98753 A8 1.98478 0.00003 0.00350 -0.00072 0.00275 1.98753 A9 1.82904 -0.00003 -0.00426 0.00088 -0.00341 1.82563 A10 1.98466 0.00003 0.00348 -0.00070 0.00274 1.98740 A11 1.82892 -0.00003 -0.00426 0.00088 -0.00341 1.82551 A12 1.82892 -0.00003 -0.00426 0.00088 -0.00341 1.82551 D1 3.14156 0.00000 0.00001 0.00001 0.00002 3.14158 D2 -1.04716 0.00000 0.00002 0.00001 0.00003 -1.04714 D3 1.04710 0.00000 0.00000 0.00002 0.00002 1.04712 D4 -1.04722 0.00000 0.00000 0.00001 0.00000 -1.04722 D5 1.04724 0.00000 0.00001 0.00000 0.00001 1.04725 D6 3.14150 0.00000 -0.00001 0.00001 0.00000 3.14150 D7 1.04716 0.00000 0.00002 0.00002 0.00004 1.04720 D8 -3.14156 0.00000 0.00003 0.00001 0.00004 -3.14152 D9 -1.04730 0.00000 0.00001 0.00002 0.00003 -1.04726 Item Value Threshold Converged? Maximum Force 0.002231 0.000015 NO RMS Force 0.000725 0.000010 NO Maximum Displacement 0.012339 0.000060 NO RMS Displacement 0.003605 0.000040 NO Predicted change in Energy=-3.619583D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.798442 1.485074 -0.000023 2 1 0 -0.798253 -0.273757 -1.015427 3 1 0 -0.798272 -0.273748 1.015396 4 1 0 1.539759 -0.638217 0.000016 5 1 0 1.539906 0.788039 -0.823441 6 1 0 1.539889 0.788059 0.823438 7 7 0 1.173873 0.312641 0.000001 8 5 0 -0.492982 0.312598 -0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.030894 0.000000 3 H 2.030894 2.030824 0.000000 4 H 3.158409 2.574929 2.574923 0.000000 5 H 2.575218 2.575123 3.158448 1.646903 0.000000 6 H 2.575211 3.158447 2.575127 1.646903 1.646878 7 N 2.294477 2.294392 2.294392 1.018825 1.018842 8 B 1.211613 1.211637 1.211637 2.244123 2.244261 6 7 8 6 H 0.000000 7 N 1.018842 0.000000 8 B 2.244260 1.666854 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.3475656 17.5126543 17.5125054 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4315541608 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 off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.43D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sz3511\Desktop\Computational- Inorganic\Day 3\Association Energy\BH3NH3_OPT.chk" B after Tr= 0.000175 0.000005 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2586949. 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) = -83.2246858368 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000179034 -0.000771746 -0.000000068 2 1 0.000176867 0.000389926 0.000670192 3 1 0.000176913 0.000389973 -0.000670322 4 1 -0.000139953 0.000243464 -0.000000020 5 1 -0.000140185 -0.000126496 0.000216522 6 1 -0.000140141 -0.000126543 -0.000216484 7 7 0.000533919 0.000002434 -0.000000021 8 5 -0.000646454 -0.000001013 0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771746 RMS 0.000343980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000794418 RMS 0.000277557 Search for a local minimum. Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -4.50D-05 DEPred=-3.62D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 1.2542D+00 7.3987D-02 Trust test= 1.24D+00 RLast= 2.47D-02 DXMaxT set to 7.46D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05868 0.05869 0.06998 0.06999 Eigenvalues --- 0.08340 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16109 0.18844 0.27791 0.31852 0.31855 Eigenvalues --- 0.31856 0.31862 0.47997 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.05863097D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22686 -0.22686 Iteration 1 RMS(Cart)= 0.00100640 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28962 -0.00079 -0.00112 -0.00188 -0.00301 2.28661 R2 2.28966 -0.00079 -0.00112 -0.00189 -0.00301 2.28665 R3 2.28966 -0.00079 -0.00112 -0.00189 -0.00301 2.28665 R4 1.92530 -0.00028 0.00001 -0.00046 -0.00045 1.92485 R5 1.92533 -0.00028 0.00001 -0.00048 -0.00046 1.92487 R6 1.92533 -0.00028 0.00001 -0.00048 -0.00046 1.92487 R7 3.14990 0.00011 0.00478 -0.00236 0.00243 3.15233 A1 1.88228 0.00004 0.00054 -0.00008 0.00046 1.88274 A2 1.88228 0.00004 0.00054 -0.00008 0.00046 1.88274 A3 1.93810 -0.00004 -0.00052 0.00009 -0.00043 1.93767 A4 1.88221 0.00004 0.00054 -0.00009 0.00046 1.88267 A5 1.93828 -0.00004 -0.00051 0.00007 -0.00044 1.93784 A6 1.93828 -0.00004 -0.00051 0.00007 -0.00044 1.93784 A7 1.98753 -0.00003 0.00062 -0.00058 0.00004 1.98758 A8 1.98753 -0.00003 0.00062 -0.00058 0.00004 1.98758 A9 1.82563 0.00003 -0.00077 0.00072 -0.00006 1.82557 A10 1.98740 -0.00003 0.00062 -0.00056 0.00006 1.98745 A11 1.82551 0.00003 -0.00077 0.00072 -0.00006 1.82545 A12 1.82551 0.00003 -0.00077 0.00072 -0.00006 1.82545 D1 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D2 -1.04714 0.00000 0.00001 -0.00001 0.00000 -1.04714 D3 1.04712 0.00000 0.00000 0.00001 0.00001 1.04713 D4 -1.04722 0.00000 0.00000 0.00001 0.00001 -1.04721 D5 1.04725 0.00000 0.00000 0.00000 0.00000 1.04725 D6 3.14150 0.00000 0.00000 0.00001 0.00001 3.14151 D7 1.04720 0.00000 0.00001 -0.00001 0.00000 1.04721 D8 -3.14152 0.00000 0.00001 -0.00001 0.00000 -3.14152 D9 -1.04726 0.00000 0.00001 0.00000 0.00001 -1.04725 Item Value Threshold Converged? Maximum Force 0.000794 0.000015 NO RMS Force 0.000278 0.000010 NO Maximum Displacement 0.002879 0.000060 NO RMS Displacement 0.001006 0.000040 NO Predicted change in Energy=-3.960796D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.798605 1.483550 -0.000025 2 1 0 -0.798415 -0.272994 -1.014111 3 1 0 -0.798434 -0.272981 1.014082 4 1 0 1.539920 -0.638154 0.000013 5 1 0 1.540057 0.788008 -0.823378 6 1 0 1.540041 0.788023 0.823378 7 7 0 1.174527 0.312641 0.000001 8 5 0 -0.493613 0.312596 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028255 0.000000 3 H 2.028255 2.028193 0.000000 4 H 3.157583 2.574800 2.574798 0.000000 5 H 2.575079 2.574987 3.157609 1.646788 0.000000 6 H 2.575076 3.157609 2.574988 1.646788 1.646756 7 N 2.294402 2.294316 2.294316 1.018588 1.018597 8 B 1.210022 1.210045 1.210046 2.244812 2.244940 6 7 8 6 H 0.000000 7 N 1.018597 0.000000 8 B 2.244940 1.668140 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4667196 17.4986274 17.4984813 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4345726291 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 off. 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 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sz3511\Desktop\Computational- Inorganic\Day 3\Association Energy\BH3NH3_OPT.chk" B after Tr= 0.000147 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2586949. 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) = -83.2246903214 A.U. after 7 cycles NFock= 7 Conv=0.16D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000041535 -0.000112398 -0.000000034 2 1 0.000038958 0.000059728 0.000099260 3 1 0.000038983 0.000059750 -0.000099330 4 1 -0.000053471 0.000097597 -0.000000016 5 1 -0.000050806 -0.000050280 0.000083869 6 1 -0.000050785 -0.000050301 -0.000083876 7 7 0.000056453 -0.000003796 0.000000030 8 5 -0.000020869 -0.000000302 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112398 RMS 0.000059358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121340 RMS 0.000057204 Search for a local minimum. Step number 7 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 2 3 4 5 6 7 DE= -4.48D-06 DEPred=-3.96D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.91D-03 DXNew= 1.2542D+00 1.7715D-02 Trust test= 1.13D+00 RLast= 5.91D-03 DXMaxT set to 7.46D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05872 0.05873 0.06999 0.07000 Eigenvalues --- 0.08058 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16049 0.19829 0.23570 0.31852 0.31855 Eigenvalues --- 0.31856 0.31862 0.45673 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.69594193D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26890 -0.32619 0.05729 Iteration 1 RMS(Cart)= 0.00029422 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28661 -0.00012 -0.00052 0.00002 -0.00051 2.28610 R2 2.28665 -0.00012 -0.00053 0.00002 -0.00051 2.28614 R3 2.28665 -0.00012 -0.00053 0.00002 -0.00051 2.28614 R4 1.92485 -0.00011 -0.00012 -0.00014 -0.00026 1.92459 R5 1.92487 -0.00011 -0.00013 -0.00012 -0.00025 1.92462 R6 1.92487 -0.00011 -0.00013 -0.00012 -0.00025 1.92462 R7 3.15233 -0.00010 -0.00056 -0.00001 -0.00056 3.15176 A1 1.88274 0.00001 -0.00001 0.00010 0.00009 1.88283 A2 1.88274 0.00001 -0.00001 0.00010 0.00009 1.88283 A3 1.93767 -0.00001 0.00002 -0.00010 -0.00008 1.93759 A4 1.88267 0.00001 -0.00001 0.00010 0.00009 1.88276 A5 1.93784 -0.00001 0.00001 -0.00010 -0.00009 1.93776 A6 1.93784 -0.00001 0.00001 -0.00010 -0.00009 1.93776 A7 1.98758 0.00001 -0.00015 0.00016 0.00002 1.98759 A8 1.98758 0.00001 -0.00015 0.00016 0.00002 1.98759 A9 1.82557 -0.00001 0.00018 -0.00021 -0.00003 1.82554 A10 1.98745 0.00001 -0.00014 0.00017 0.00003 1.98748 A11 1.82545 -0.00001 0.00018 -0.00021 -0.00003 1.82543 A12 1.82545 -0.00001 0.00018 -0.00021 -0.00003 1.82543 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04714 0.00000 0.00000 0.00000 0.00000 -1.04714 D3 1.04713 0.00000 0.00000 0.00000 0.00000 1.04714 D4 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D5 1.04725 0.00000 0.00000 0.00000 0.00000 1.04725 D6 3.14151 0.00000 0.00000 0.00000 0.00001 3.14152 D7 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D8 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D9 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 Item Value Threshold Converged? Maximum Force 0.000121 0.000015 NO RMS Force 0.000057 0.000010 NO Maximum Displacement 0.000508 0.000060 NO RMS Displacement 0.000294 0.000040 NO Predicted change in Energy=-1.612062D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.798342 1.483297 -0.000026 2 1 0 -0.798156 -0.272866 -1.013894 3 1 0 -0.798175 -0.272853 1.013865 4 1 0 1.539656 -0.638057 0.000013 5 1 0 1.539788 0.787961 -0.823298 6 1 0 1.539772 0.787976 0.823298 7 7 0 1.174389 0.312638 0.000001 8 5 0 -0.493453 0.312593 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027816 0.000000 3 H 2.027816 2.027759 0.000000 4 H 3.156957 2.574245 2.574243 0.000000 5 H 2.574514 2.574426 3.156988 1.646624 0.000000 6 H 2.574512 3.156988 2.574427 1.646624 1.646596 7 N 2.293929 2.293846 2.293846 1.018451 1.018465 8 B 1.209754 1.209776 1.209776 2.244386 2.244513 6 7 8 6 H 0.000000 7 N 1.018465 0.000000 8 B 2.244513 1.667841 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4915702 17.5053020 17.5051709 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4417516937 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 off. 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: "\\ic.ac.uk\homes\sz3511\Desktop\Computational- Inorganic\Day 3\Association Energy\BH3NH3_OPT.chk" B after Tr= -0.000020 -0.000003 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2586949. 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) = -83.2246904914 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000291 0.000000629 -0.000000015 2 1 -0.000002880 0.000002665 0.000001142 3 1 -0.000002876 0.000002676 -0.000001158 4 1 -0.000004472 -0.000006053 -0.000000010 5 1 -0.000003234 -0.000000616 -0.000001842 6 1 -0.000003220 -0.000000626 0.000001850 7 7 0.000000046 0.000000458 0.000000003 8 5 0.000016926 0.000000868 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016926 RMS 0.000004115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010880 RMS 0.000003178 Search for a local minimum. Step number 8 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 2 3 4 5 6 7 8 DE= -1.70D-07 DEPred=-1.61D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.16D-03 DXMaxT set to 7.46D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05873 0.05874 0.06999 0.07000 Eigenvalues --- 0.08153 0.15652 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19190 0.23572 0.31852 0.31855 Eigenvalues --- 0.31856 0.31865 0.45186 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.96481 0.05549 -0.02805 0.00775 Iteration 1 RMS(Cart)= 0.00002449 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28610 0.00000 0.00000 0.00000 0.00000 2.28610 R2 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R3 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R4 1.92459 0.00000 0.00000 0.00001 0.00001 1.92460 R5 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 R6 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 R7 3.15176 -0.00001 -0.00009 -0.00001 -0.00010 3.15166 A1 1.88283 0.00000 -0.00001 0.00003 0.00002 1.88285 A2 1.88283 0.00000 -0.00001 0.00003 0.00002 1.88285 A3 1.93759 0.00000 0.00001 -0.00003 -0.00002 1.93758 A4 1.88276 0.00000 -0.00001 0.00003 0.00002 1.88278 A5 1.93776 0.00000 0.00001 -0.00003 -0.00002 1.93774 A6 1.93776 0.00000 0.00001 -0.00003 -0.00002 1.93774 A7 1.98759 0.00000 -0.00002 -0.00001 -0.00003 1.98757 A8 1.98759 0.00000 -0.00002 -0.00001 -0.00003 1.98757 A9 1.82554 0.00000 0.00003 0.00001 0.00003 1.82558 A10 1.98748 0.00000 -0.00002 0.00000 -0.00003 1.98745 A11 1.82543 0.00000 0.00003 0.00001 0.00003 1.82546 A12 1.82543 0.00000 0.00003 0.00001 0.00003 1.82546 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04714 0.00000 0.00000 0.00000 0.00000 -1.04714 D3 1.04714 0.00000 0.00000 0.00000 0.00000 1.04714 D4 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D5 1.04725 0.00000 0.00000 0.00000 0.00000 1.04725 D6 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D7 1.04721 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14153 D9 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000091 0.000060 NO RMS Displacement 0.000024 0.000040 YES Predicted change in Energy=-1.125634D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.798334 1.483285 -0.000026 2 1 0 -0.798148 -0.272860 -1.013884 3 1 0 -0.798167 -0.272846 1.013855 4 1 0 1.539636 -0.638066 0.000012 5 1 0 1.539765 0.787966 -0.823303 6 1 0 1.539749 0.787980 0.823304 7 7 0 1.174382 0.312638 0.000001 8 5 0 -0.493404 0.312593 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027795 0.000000 3 H 2.027795 2.027739 0.000000 4 H 3.156935 2.574218 2.574216 0.000000 5 H 2.574482 2.574394 3.156960 1.646638 0.000000 6 H 2.574481 3.156960 2.574396 1.646638 1.646607 7 N 2.293910 2.293828 2.293827 1.018454 1.018464 8 B 1.209753 1.209774 1.209774 2.244328 2.244450 6 7 8 6 H 0.000000 7 N 1.018464 0.000000 8 B 2.244450 1.667787 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4920386 17.5061194 17.5059857 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4422676578 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 off. 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: "\\ic.ac.uk\homes\sz3511\Desktop\Computational- Inorganic\Day 3\Association Energy\BH3NH3_OPT.chk" B after Tr= 0.000016 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2586949. 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) = -83.2246904927 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001408 0.000002519 -0.000000009 2 1 -0.000001313 0.000001573 -0.000000550 3 1 -0.000001311 0.000001581 0.000000545 4 1 -0.000003357 -0.000002082 -0.000000007 5 1 -0.000001003 -0.000001325 -0.000000903 6 1 -0.000000997 -0.000001339 0.000000904 7 7 0.000004040 -0.000001979 0.000000006 8 5 0.000002533 0.000001052 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004040 RMS 0.000001682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001930 RMS 0.000000928 Search for a local minimum. Step number 9 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 2 3 4 5 6 7 8 9 DE= -1.26D-09 DEPred=-1.13D-09 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.36D-04 DXMaxT set to 7.46D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05873 0.05874 0.06993 0.06999 Eigenvalues --- 0.08724 0.12694 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.18645 0.23983 0.31852 0.31854 Eigenvalues --- 0.31855 0.32085 0.45232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.54137 -0.50952 -0.04604 0.01860 -0.00441 Iteration 1 RMS(Cart)= 0.00000982 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28610 0.00000 0.00000 0.00000 0.00000 2.28611 R2 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R3 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R4 1.92460 0.00000 0.00000 -0.00001 0.00000 1.92460 R5 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 R6 1.92462 0.00000 0.00000 0.00000 0.00000 1.92462 R7 3.15166 0.00000 -0.00002 0.00000 -0.00001 3.15165 A1 1.88285 0.00000 0.00002 0.00000 0.00002 1.88286 A2 1.88285 0.00000 0.00002 0.00000 0.00002 1.88286 A3 1.93758 0.00000 -0.00001 0.00000 -0.00002 1.93756 A4 1.88278 0.00000 0.00002 0.00000 0.00002 1.88280 A5 1.93774 0.00000 -0.00002 0.00000 -0.00002 1.93772 A6 1.93774 0.00000 -0.00002 0.00000 -0.00002 1.93772 A7 1.98757 0.00000 0.00000 0.00000 0.00000 1.98756 A8 1.98757 0.00000 0.00000 0.00000 0.00000 1.98756 A9 1.82558 0.00000 0.00000 0.00000 0.00000 1.82558 A10 1.98745 0.00000 0.00000 0.00000 0.00000 1.98745 A11 1.82546 0.00000 0.00000 0.00000 0.00001 1.82547 A12 1.82546 0.00000 0.00000 0.00000 0.00001 1.82547 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04714 0.00000 0.00000 0.00000 0.00000 -1.04714 D3 1.04714 0.00000 0.00000 0.00000 0.00000 1.04714 D4 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D5 1.04725 0.00000 0.00000 0.00000 0.00000 1.04725 D6 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D9 -1.04725 0.00000 0.00000 0.00000 0.00000 -1.04725 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000023 0.000060 YES RMS Displacement 0.000010 0.000040 YES Predicted change in Energy=-8.925639D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.2098 -DE/DX = 0.0 ! ! R2 R(2,8) 1.2098 -DE/DX = 0.0 ! ! R3 R(3,8) 1.2098 -DE/DX = 0.0 ! ! R4 R(4,7) 1.0185 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0185 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0185 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6678 -DE/DX = 0.0 ! ! A1 A(4,7,5) 107.8791 -DE/DX = 0.0 ! ! A2 A(4,7,6) 107.8791 -DE/DX = 0.0 ! ! A3 A(4,7,8) 111.0149 -DE/DX = 0.0 ! ! A4 A(5,7,6) 107.8753 -DE/DX = 0.0 ! ! A5 A(5,7,8) 111.0242 -DE/DX = 0.0 ! ! A6 A(6,7,8) 111.0242 -DE/DX = 0.0 ! ! A7 A(1,8,2) 113.8791 -DE/DX = 0.0 ! ! A8 A(1,8,3) 113.8791 -DE/DX = 0.0 ! ! A9 A(1,8,7) 104.5979 -DE/DX = 0.0 ! ! A10 A(2,8,3) 113.8728 -DE/DX = 0.0 ! ! A11 A(2,8,7) 104.5913 -DE/DX = 0.0 ! ! A12 A(3,8,7) 104.5913 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) 179.9999 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -59.9967 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 59.9965 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -60.0006 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 60.0028 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) 179.996 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 60.0004 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) -179.9962 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -60.003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.798334 1.483285 -0.000026 2 1 0 -0.798148 -0.272860 -1.013884 3 1 0 -0.798167 -0.272846 1.013855 4 1 0 1.539636 -0.638066 0.000012 5 1 0 1.539765 0.787966 -0.823303 6 1 0 1.539749 0.787980 0.823304 7 7 0 1.174382 0.312638 0.000001 8 5 0 -0.493404 0.312593 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027795 0.000000 3 H 2.027795 2.027739 0.000000 4 H 3.156935 2.574218 2.574216 0.000000 5 H 2.574482 2.574394 3.156960 1.646638 0.000000 6 H 2.574481 3.156960 2.574396 1.646638 1.646607 7 N 2.293910 2.293828 2.293827 1.018454 1.018464 8 B 1.209753 1.209774 1.209774 2.244328 2.244450 6 7 8 6 H 0.000000 7 N 1.018464 0.000000 8 B 2.244450 1.667787 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4920386 17.5061194 17.5059857 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41339 -6.67454 -0.94745 -0.54791 -0.54790 Alpha occ. eigenvalues -- -0.50381 -0.34682 -0.26701 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10586 0.18575 0.22070 Alpha virt. eigenvalues -- 0.22071 0.24968 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65290 0.65291 0.66860 0.78883 0.80141 Alpha virt. eigenvalues -- 0.80142 0.88745 0.95664 0.95666 0.99965 Alpha virt. eigenvalues -- 1.18493 1.18495 1.44164 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66101 1.76099 1.76102 2.00519 2.08659 Alpha virt. eigenvalues -- 2.18107 2.18109 2.27052 2.27054 2.29456 Alpha virt. eigenvalues -- 2.44337 2.44340 2.44814 2.69200 2.69203 Alpha virt. eigenvalues -- 2.72448 2.90681 2.90683 3.04080 3.16383 Alpha virt. eigenvalues -- 3.21911 3.21914 3.40200 3.40203 3.63699 Alpha virt. eigenvalues -- 4.11359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766678 -0.020032 -0.020032 0.003404 -0.001441 -0.001441 2 H -0.020032 0.766712 -0.020042 -0.001441 -0.001442 0.003405 3 H -0.020032 -0.020042 0.766712 -0.001441 0.003405 -0.001442 4 H 0.003404 -0.001441 -0.001441 0.418917 -0.021354 -0.021354 5 H -0.001441 -0.001442 0.003405 -0.021354 0.418940 -0.021359 6 H -0.001441 0.003405 -0.001442 -0.021354 -0.021359 0.418940 7 N -0.027567 -0.027574 -0.027574 0.338541 0.338530 0.338530 8 B 0.417382 0.417377 0.417377 -0.017552 -0.017550 -0.017550 7 8 1 H -0.027567 0.417382 2 H -0.027574 0.417377 3 H -0.027574 0.417377 4 H 0.338541 -0.017552 5 H 0.338530 -0.017550 6 H 0.338530 -0.017550 7 N 6.475629 0.182954 8 B 0.182954 3.582038 Mulliken charges: 1 1 H -0.116951 2 H -0.116964 3 H -0.116964 4 H 0.302281 5 H 0.302271 6 H 0.302271 7 N -0.591468 8 B 0.035524 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315354 8 B -0.315354 Electronic spatial extent (au): = 133.1604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5643 Y= 0.0002 Z= 0.0001 Tot= 5.5643 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1761 YY= -15.5731 ZZ= -15.5736 XY= 1.7396 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9315 YY= -1.4655 ZZ= -1.4660 XY= 1.7396 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2443 YYY= -16.1955 ZZZ= 0.0005 XYY= 1.7474 XXY= -3.4930 XXZ= 0.0001 XZZ= 1.2035 YZZ= -3.2765 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1345 YYYY= -45.4048 ZZZZ= -34.2847 XXXY= 0.0769 XXXZ= -0.0003 YYYX= -0.1915 YYYZ= 0.0002 ZZZX= -0.0003 ZZZY= 0.0001 XXYY= -20.4800 XXZZ= -19.3881 YYZZ= -11.9549 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 1.8649 N-N= 4.044226765780D+01 E-N=-2.729723183300D+02 KE= 8.236809197357D+01 1|1| IMPERIAL COLLEGE-CHWS-LAP77|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|SZ3511| 14-Nov-2013|0||# opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity|| BH3NH3 OPT||0,1|H,-0.7983339112,1.4832849853,-0.0000257893|H,-0.798147 9745,-0.2728596817,-1.0138836248|H,-0.7981671738,-0.27284621,1.0138553 103|H,1.5396364322,-0.6380662228,0.0000122577|H,1.5397645913,0.7879656 286,-0.8233031604|H,1.5397487732,0.7879795687,0.8233035006|N,1.1743823 478,0.312637868,0.0000006814|B,-0.4934041651,0.312592984,-0.0000151756 ||Version=EM64W-G09RevD.01|HF=-83.2246905|RMSD=3.206e-009|RMSF=1.682e- 006|Dipole=2.1891586,0.0000856,0.0000208|Quadrupole=2.1795002,-1.08957 26,-1.0899276,1.2933265,-0.0000122,0.0000123|PG=C01 [X(B1H6N1)]||@ BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN. -- JERRY BOATZ Job cpu time: 0 days 0 hours 1 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 14 15:12:15 2013.