Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 884. 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 16-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\yz8711\Desktop\3rdyearlab\NH3BH3\NH3BH3_opt_631g_2.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine ------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=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=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(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=-5,75=-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=4/3(-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; ---------- NH3BH3 opt ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.55905 4.27444 0. H -2.55927 2.70717 -0.90492 H -2.55933 2.70712 0.90486 H -0.26818 2.18483 0.00006 H -0.26866 3.75205 -0.90498 H -0.26864 3.75213 0.90492 N -2.16393 3.22951 0. B -0.66368 3.22951 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.1171 estimate D2E/DX2 ! ! R2 R(2,7) 1.1171 estimate D2E/DX2 ! ! R3 R(3,7) 1.1171 estimate D2E/DX2 ! ! R4 R(4,8) 1.117 estimate D2E/DX2 ! ! R5 R(5,8) 1.1172 estimate D2E/DX2 ! ! R6 R(6,8) 1.1172 estimate D2E/DX2 ! ! R7 R(7,8) 1.5002 estimate D2E/DX2 ! ! A1 A(1,7,2) 108.191 estimate D2E/DX2 ! ! A2 A(1,7,3) 108.1922 estimate D2E/DX2 ! ! A3 A(1,7,8) 110.7128 estimate D2E/DX2 ! ! A4 A(2,7,3) 108.193 estimate D2E/DX2 ! ! A5 A(2,7,8) 110.7248 estimate D2E/DX2 ! ! A6 A(3,7,8) 110.7282 estimate D2E/DX2 ! ! A7 A(4,8,5) 108.1971 estimate D2E/DX2 ! ! A8 A(4,8,6) 108.1957 estimate D2E/DX2 ! ! A9 A(4,8,7) 110.7359 estimate D2E/DX2 ! ! A10 A(5,8,6) 108.1987 estimate D2E/DX2 ! ! A11 A(5,8,7) 110.7071 estimate D2E/DX2 ! ! A12 A(6,8,7) 110.7081 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9967 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -59.9975 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.992 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0088 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.997 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.9866 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9984 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -179.9958 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -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 -2.559048 4.274439 0.000000 2 1 0 -2.559270 2.707166 -0.904922 3 1 0 -2.559329 2.707121 0.904863 4 1 0 -0.268184 2.184829 0.000060 5 1 0 -0.268662 3.752050 -0.904978 6 1 0 -0.268644 3.752132 0.904921 7 7 0 -2.163934 3.229508 0.000000 8 5 0 -0.663684 3.229508 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 1.117137 1.117146 1.117140 2.164537 2.164276 8 B 2.164321 2.164479 2.164517 1.117038 1.117174 6 7 8 6 H 0.000000 7 N 2.164288 0.000000 8 B 1.117173 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 20.0984297 20.0981220 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 41.7274192595 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=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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589421. 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) = -83.1836785963 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.43761 -6.62437 -0.92390 -0.52662 -0.52661 Alpha occ. eigenvalues -- -0.51884 -0.36533 -0.25521 -0.25520 Alpha virt. eigenvalues -- -0.00031 0.06732 0.06732 0.23255 0.24781 Alpha virt. eigenvalues -- 0.24785 0.29802 0.45128 0.45129 0.49988 Alpha virt. eigenvalues -- 0.67092 0.69322 0.69326 0.73652 0.75664 Alpha virt. eigenvalues -- 0.75665 0.86743 0.97680 0.97680 1.13698 Alpha virt. eigenvalues -- 1.20114 1.20117 1.43830 1.58540 1.58548 Alpha virt. eigenvalues -- 1.78211 1.94176 1.94191 1.95622 2.01272 Alpha virt. eigenvalues -- 2.01277 2.12759 2.25395 2.25399 2.34313 Alpha virt. eigenvalues -- 2.45714 2.45729 2.57999 2.68565 2.73393 Alpha virt. eigenvalues -- 2.73397 2.87487 2.87496 2.94155 3.25565 Alpha virt. eigenvalues -- 3.25566 3.28269 3.48937 3.48948 3.63269 Alpha virt. eigenvalues -- 4.07179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.454173 -0.021390 -0.021389 0.005356 -0.003239 -0.003241 2 H -0.021390 0.454233 -0.021390 -0.003236 -0.003239 0.005361 3 H -0.021389 -0.021390 0.454231 -0.003236 0.005361 -0.003237 4 H 0.005356 -0.003236 -0.003236 0.747923 -0.017989 -0.017991 5 H -0.003239 -0.003239 0.005361 -0.017989 0.748116 -0.017987 6 H -0.003241 0.005361 -0.003237 -0.017991 -0.017987 0.748109 7 N 0.321700 0.321659 0.321658 -0.028891 -0.028929 -0.028928 8 B -0.033116 -0.033112 -0.033109 0.422668 0.422612 0.422615 7 8 1 H 0.321700 -0.033116 2 H 0.321659 -0.033112 3 H 0.321658 -0.033109 4 H -0.028891 0.422668 5 H -0.028929 0.422612 6 H -0.028928 0.422615 7 N 6.402968 0.250720 8 B 0.250720 3.638125 Mulliken charges: 1 1 H 0.301146 2 H 0.301113 3 H 0.301112 4 H -0.104603 5 H -0.104706 6 H -0.104703 7 N -0.531958 8 B -0.057402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.371413 8 B -0.371413 Electronic spatial extent (au): = 911.3535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6586 Y= -0.0003 Z= -0.0001 Tot= 5.6586 Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7511 YY= -14.9519 ZZ= -14.9505 XY= -18.2747 XZ= 0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.4682 YY= -5.2348 ZZ= -5.2334 XY= -18.2747 XZ= 0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.0769 YYY= -142.9096 ZZZ= 0.0000 XYY= -44.1651 XXY= 2.4252 XXZ= 0.0001 XZZ= 14.8537 YZZ= -50.2297 YYZ= -0.0008 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -143.9846 YYYY= -941.8372 ZZZZ= -31.3567 XXXY= 61.6127 XXXZ= -0.0009 YYYX= -50.8144 YYYZ= -0.0026 ZZZX= 0.0002 ZZZY= 0.0000 XXYY= -23.8220 XXZZ= -31.6516 YYZZ= -178.9562 XXYZ= -0.0002 YYXZ= 0.0012 ZZXY= 52.0935 N-N= 4.172741925952D+01 E-N=-2.756667656597D+02 KE= 8.241613936738D+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 0.015259458 -0.058053395 0.000000708 2 1 0.015273337 0.029016599 0.050273935 3 1 0.015277769 0.029019514 -0.050268018 4 1 0.011233658 -0.052362532 0.000001502 5 1 0.011209214 0.026143244 -0.045274594 6 1 0.011209597 0.026148598 0.045272843 7 7 -0.096499095 -0.000002078 -0.000008243 8 5 0.017036062 0.000090050 0.000001866 ------------------------------------------------------------------- Cartesian Forces: Max 0.096499095 RMS 0.034758962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059697999 RMS 0.028229870 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=-6.00978766D-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)= 0.06059279 RMS(Int)= 0.00109913 Iteration 2 RMS(Cart)= 0.00154994 RMS(Int)= 0.00020264 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00020264 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 -0.05970 0.00000 -0.11672 -0.11672 1.99436 R2 2.11110 -0.05970 0.00000 -0.11672 -0.11672 1.99438 R3 2.11109 -0.05969 0.00000 -0.11672 -0.11672 1.99437 R4 2.11090 0.05295 0.00000 0.10350 0.10350 2.21439 R5 2.11115 0.05287 0.00000 0.10338 0.10338 2.21453 R6 2.11115 0.05287 0.00000 0.10338 0.10338 2.21453 R7 2.83506 0.05069 0.00000 0.09783 0.09783 2.93289 A1 1.88829 -0.00660 0.00000 -0.02219 -0.02239 1.86589 A2 1.88831 -0.00660 0.00000 -0.02219 -0.02240 1.86591 A3 1.93230 0.00632 0.00000 0.02126 0.02103 1.95334 A4 1.88832 -0.00660 0.00000 -0.02220 -0.02240 1.86592 A5 1.93251 0.00631 0.00000 0.02124 0.02101 1.95353 A6 1.93257 0.00631 0.00000 0.02122 0.02100 1.95357 A7 1.88840 0.00846 0.00000 0.02843 0.02805 1.91644 A8 1.88837 0.00846 0.00000 0.02844 0.02806 1.91643 A9 1.93271 -0.00812 0.00000 -0.02733 -0.02771 1.90499 A10 1.88842 0.00843 0.00000 0.02838 0.02800 1.91643 A11 1.93220 -0.00807 0.00000 -0.02713 -0.02751 1.90469 A12 1.93222 -0.00807 0.00000 -0.02713 -0.02751 1.90471 D1 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D2 -1.04715 -0.00001 0.00000 -0.00003 -0.00003 -1.04719 D3 1.04706 0.00000 0.00000 0.00003 0.00002 1.04708 D4 -1.04735 0.00000 0.00000 0.00001 0.00001 -1.04734 D5 1.04715 0.00000 0.00000 -0.00002 -0.00002 1.04713 D6 3.14136 0.00001 0.00000 0.00004 0.00004 3.14140 D7 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D8 -3.14152 -0.00001 0.00000 -0.00003 -0.00003 -3.14155 D9 -1.04731 0.00000 0.00000 0.00003 0.00003 -1.04728 Item Value Threshold Converged? Maximum Force 0.059698 0.000015 NO RMS Force 0.028230 0.000010 NO Maximum Displacement 0.124439 0.000060 NO RMS Displacement 0.060112 0.000040 NO Predicted change in Energy=-3.072725D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.580109 4.208589 -0.000002 2 1 0 -2.580254 2.740064 -0.847904 3 1 0 -2.580298 2.740024 0.847849 4 1 0 -0.249716 2.122593 0.000061 5 1 0 -0.250072 3.783163 -0.958818 6 1 0 -0.250062 3.783251 0.958762 7 7 0 -2.186133 3.229513 -0.000004 8 5 0 -0.634114 3.229557 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.695731 0.000000 3 H 1.695740 1.695753 0.000000 4 H 3.127636 2.555723 2.555695 0.000000 5 H 2.555266 2.555407 3.127641 1.917535 0.000000 6 H 2.555241 3.127632 2.555510 1.917523 1.917580 7 N 1.055370 1.055380 1.055377 2.230467 2.230288 8 B 2.178393 2.178533 2.178560 1.171807 1.171879 6 7 8 6 H 0.000000 7 N 2.230298 0.000000 8 B 1.171878 1.552018 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): 76.5285729 19.1468730 19.1467438 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 41.3771087057 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= 7.04D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yz8711\Desktop\3rdyearlab\NH3BH3\NH3BH3_opt_631g_2.chk" B after Tr= -0.001517 0.000046 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000004 Ang= 0.00 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=2589421. 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) = -83.2156710965 A.U. after 10 cycles NFock= 10 Conv=0.56D-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 0.008837306 -0.024585640 0.000000767 2 1 0.008846212 0.012289505 0.021294138 3 1 0.008847903 0.012291088 -0.021290726 4 1 0.000949863 -0.020453192 0.000000118 5 1 0.000947769 0.010209469 -0.017683908 6 1 0.000947415 0.010211654 0.017683216 7 7 -0.054462708 -0.000004032 -0.000005177 8 5 0.025086240 0.000041147 0.000001573 ------------------------------------------------------------------- Cartesian Forces: Max 0.054462708 RMS 0.016953856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027931288 RMS 0.012298573 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 0.05715 0.06207 0.06209 Eigenvalues --- 0.15283 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16274 0.28455 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.31993 0.34155 RFO step: Lambda=-1.86654500D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.70801. Iteration 1 RMS(Cart)= 0.04357126 RMS(Int)= 0.00174859 Iteration 2 RMS(Cart)= 0.00177395 RMS(Int)= 0.00085091 Iteration 3 RMS(Cart)= 0.00000505 RMS(Int)= 0.00085090 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99436 -0.02611 -0.08264 -0.00711 -0.08975 1.90461 R2 1.99438 -0.02611 -0.08264 -0.00713 -0.08977 1.90461 R3 1.99437 -0.02611 -0.08264 -0.00713 -0.08976 1.90461 R4 2.21439 0.01963 0.07328 -0.01246 0.06081 2.27521 R5 2.21453 0.01960 0.07319 -0.01246 0.06074 2.27527 R6 2.21453 0.01960 0.07319 -0.01246 0.06074 2.27527 R7 2.93289 0.02793 0.06926 0.03626 0.10552 3.03841 A1 1.86589 -0.00097 -0.01586 0.02012 0.00412 1.87001 A2 1.86591 -0.00097 -0.01586 0.02011 0.00410 1.87002 A3 1.95334 0.00090 0.01489 -0.01847 -0.00374 1.94960 A4 1.86592 -0.00097 -0.01586 0.02011 0.00410 1.87002 A5 1.95353 0.00089 0.01488 -0.01853 -0.00381 1.94972 A6 1.95357 0.00089 0.01487 -0.01854 -0.00383 1.94973 A7 1.91644 0.00643 0.01986 0.03065 0.04855 1.96499 A8 1.91643 0.00643 0.01986 0.03066 0.04856 1.96499 A9 1.90499 -0.00652 -0.01962 -0.03109 -0.05241 1.85258 A10 1.91643 0.00642 0.01983 0.03067 0.04855 1.96497 A11 1.90469 -0.00649 -0.01948 -0.03102 -0.05219 1.85250 A12 1.90471 -0.00650 -0.01948 -0.03102 -0.05220 1.85251 D1 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D2 -1.04719 0.00000 -0.00002 -0.00003 -0.00005 -1.04723 D3 1.04708 0.00000 0.00002 0.00003 0.00004 1.04712 D4 -1.04734 0.00000 0.00001 0.00004 0.00004 -1.04729 D5 1.04713 0.00000 -0.00001 0.00001 0.00000 1.04712 D6 3.14140 0.00000 0.00003 0.00006 0.00008 3.14148 D7 1.04717 0.00000 0.00000 -0.00001 -0.00001 1.04717 D8 -3.14155 0.00000 -0.00002 -0.00004 -0.00005 3.14158 D9 -1.04728 0.00000 0.00002 0.00002 0.00003 -1.04725 Item Value Threshold Converged? Maximum Force 0.027931 0.000015 NO RMS Force 0.012299 0.000010 NO Maximum Displacement 0.093473 0.000060 NO RMS Displacement 0.043706 0.000040 NO Predicted change in Energy=-8.223366D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.576275 4.165933 -0.000004 2 1 0 -2.576299 2.761356 -0.810966 3 1 0 -2.576328 2.761330 0.810919 4 1 0 -0.260785 2.073129 0.000056 5 1 0 -0.260962 3.807888 -1.001624 6 1 0 -0.260966 3.807977 1.001574 7 7 0 -2.203500 3.229527 -0.000010 8 5 0 -0.595643 3.229614 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.621880 0.000000 3 H 1.621884 1.621885 0.000000 4 H 3.121109 2.548140 2.548109 0.000000 5 H 2.547962 2.548012 3.121140 2.003185 0.000000 6 H 2.547931 3.121135 2.548081 2.003181 2.003197 7 N 1.007878 1.007875 1.007877 2.260840 2.260793 8 B 2.190798 2.190875 2.190889 1.203988 1.204019 6 7 8 6 H 0.000000 7 N 2.260799 0.000000 8 B 1.204019 1.607857 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): 75.4832240 18.4343477 18.4343151 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 41.2022537664 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\yz8711\Desktop\3rdyearlab\NH3BH3\NH3BH3_opt_631g_2.chk" B after Tr= 0.005261 0.000053 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000004 Ang= 0.00 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=2589421. 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) = -83.2234685373 A.U. after 10 cycles NFock= 10 Conv=0.54D-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 -0.002678782 0.009980282 0.000000169 2 1 -0.002676811 -0.004992709 -0.008646355 3 1 -0.002676152 -0.004991983 0.008645767 4 1 -0.000301663 -0.003466303 -0.000000249 5 1 -0.000302440 0.001726931 -0.002992057 6 1 -0.000302752 0.001727209 0.002992071 7 7 -0.005363074 0.000004271 0.000000052 8 5 0.014301673 0.000012301 0.000000602 ------------------------------------------------------------------- Cartesian Forces: Max 0.014301673 RMS 0.004957844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013394818 RMS 0.004424671 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=-8.22D-03 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 8.4853D-01 7.4544D-01 Trust test= 9.48D-01 RLast= 2.48D-01 DXMaxT set to 7.45D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05752 0.05753 0.06735 0.06735 Eigenvalues --- 0.13996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16296 0.25169 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32663 0.45664 RFO step: Lambda=-1.64598345D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of -0.01622. Iteration 1 RMS(Cart)= 0.01457961 RMS(Int)= 0.00014332 Iteration 2 RMS(Cart)= 0.00018089 RMS(Int)= 0.00005198 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90461 0.01026 0.00146 0.01902 0.02048 1.92509 R2 1.90461 0.01027 0.00146 0.01903 0.02048 1.92509 R3 1.90461 0.01027 0.00146 0.01903 0.02048 1.92509 R4 2.27521 0.00325 -0.00099 0.01929 0.01830 2.29351 R5 2.27527 0.00323 -0.00098 0.01925 0.01826 2.29353 R6 2.27527 0.00323 -0.00098 0.01925 0.01826 2.29353 R7 3.03841 0.01339 -0.00171 0.05241 0.05070 3.08911 A1 1.87001 0.00114 -0.00007 0.00594 0.00586 1.87587 A2 1.87002 0.00114 -0.00007 0.00594 0.00586 1.87587 A3 1.94960 -0.00106 0.00006 -0.00547 -0.00542 1.94418 A4 1.87002 0.00115 -0.00007 0.00593 0.00585 1.87587 A5 1.94972 -0.00106 0.00006 -0.00552 -0.00547 1.94425 A6 1.94973 -0.00106 0.00006 -0.00553 -0.00548 1.94426 A7 1.96499 0.00141 -0.00079 0.01327 0.01236 1.97735 A8 1.96499 0.00141 -0.00079 0.01328 0.01237 1.97735 A9 1.85258 -0.00163 0.00085 -0.01534 -0.01459 1.83799 A10 1.96497 0.00141 -0.00079 0.01328 0.01237 1.97734 A11 1.85250 -0.00162 0.00085 -0.01527 -0.01453 1.83797 A12 1.85251 -0.00162 0.00085 -0.01528 -0.01453 1.83797 D1 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D2 -1.04723 0.00000 0.00000 -0.00001 0.00000 -1.04724 D3 1.04712 0.00000 0.00000 0.00002 0.00002 1.04714 D4 -1.04729 0.00000 0.00000 0.00003 0.00003 -1.04726 D5 1.04712 0.00000 0.00000 0.00002 0.00002 1.04714 D6 3.14148 0.00000 0.00000 0.00004 0.00004 3.14152 D7 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D8 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D9 -1.04725 0.00000 0.00000 0.00001 0.00001 -1.04724 Item Value Threshold Converged? Maximum Force 0.013395 0.000015 NO RMS Force 0.004425 0.000010 NO Maximum Displacement 0.034670 0.000060 NO RMS Displacement 0.014519 0.000040 NO Predicted change in Energy=-8.280598D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.583637 4.178037 -0.000010 2 1 0 -2.583609 2.755286 -0.821451 3 1 0 -2.583629 2.755275 0.821410 4 1 0 -0.256787 2.059044 0.000050 5 1 0 -0.256903 3.814930 -1.013806 6 1 0 -0.256913 3.815012 1.013762 7 7 0 -2.211984 3.229537 -0.000012 8 5 0 -0.577296 3.229633 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.642859 0.000000 3 H 1.642859 1.642861 0.000000 4 H 3.147119 2.563926 2.563896 0.000000 5 H 2.563849 2.563866 3.147149 2.027571 0.000000 6 H 2.563818 3.147149 2.563914 2.027570 2.027569 7 N 1.018714 1.018716 1.018715 2.278782 2.278773 8 B 2.219205 2.219252 2.219257 1.213674 1.213684 6 7 8 6 H 0.000000 7 N 2.278777 0.000000 8 B 1.213684 1.634688 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): 73.6348187 17.9776831 17.9776822 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 40.7243195848 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\yz8711\Desktop\3rdyearlab\NH3BH3\NH3BH3_opt_631g_2.chk" B after Tr= 0.002365 0.000017 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=2589421. 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) = -83.2244526301 A.U. after 9 cycles NFock= 9 Conv=0.81D-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 0.000242217 0.000468628 -0.000000193 2 1 0.000244948 -0.000234114 -0.000404972 3 1 0.000245060 -0.000234181 0.000405589 4 1 -0.000720138 0.001129376 -0.000000225 5 1 -0.000720740 -0.000566525 0.000980380 6 1 -0.000720914 -0.000566741 -0.000980193 7 7 -0.007328067 0.000001271 -0.000000520 8 5 0.008757633 0.000002286 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.008757633 RMS 0.002385988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006595841 RMS 0.001350666 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= -9.84D-04 DEPred=-8.28D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.82D-02 DXNew= 1.2537D+00 2.3464D-01 Trust test= 1.19D+00 RLast= 7.82D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05808 0.05808 0.06878 0.06878 Eigenvalues --- 0.11264 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16280 0.21351 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.37454 0.45689 RFO step: Lambda=-2.01324499D-04 EMin= 8.94965547D-03 Quartic linear search produced a step of 0.27222. Iteration 1 RMS(Cart)= 0.00673306 RMS(Int)= 0.00005749 Iteration 2 RMS(Cart)= 0.00004327 RMS(Int)= 0.00004368 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92509 0.00035 0.00557 -0.00537 0.00020 1.92529 R2 1.92509 0.00035 0.00558 -0.00538 0.00020 1.92529 R3 1.92509 0.00035 0.00558 -0.00538 0.00020 1.92529 R4 2.29351 -0.00128 0.00498 -0.00390 0.00108 2.29459 R5 2.29353 -0.00128 0.00497 -0.00391 0.00106 2.29459 R6 2.29353 -0.00128 0.00497 -0.00391 0.00106 2.29459 R7 3.08911 0.00660 0.01380 0.02575 0.03955 3.12866 A1 1.87587 0.00038 0.00160 0.00235 0.00393 1.87980 A2 1.87587 0.00038 0.00159 0.00235 0.00393 1.87980 A3 1.94418 -0.00036 -0.00148 -0.00217 -0.00366 1.94053 A4 1.87587 0.00038 0.00159 0.00234 0.00393 1.87980 A5 1.94425 -0.00036 -0.00149 -0.00221 -0.00371 1.94054 A6 1.94426 -0.00036 -0.00149 -0.00221 -0.00371 1.94054 A7 1.97735 0.00045 0.00337 0.00406 0.00732 1.98468 A8 1.97735 0.00045 0.00337 0.00406 0.00733 1.98468 A9 1.83799 -0.00054 -0.00397 -0.00489 -0.00895 1.82904 A10 1.97734 0.00045 0.00337 0.00407 0.00733 1.98467 A11 1.83797 -0.00054 -0.00395 -0.00489 -0.00892 1.82905 A12 1.83797 -0.00054 -0.00396 -0.00489 -0.00893 1.82905 D1 3.14155 0.00000 0.00000 0.00001 0.00002 3.14156 D2 -1.04724 0.00000 0.00000 0.00001 0.00001 -1.04723 D3 1.04714 0.00000 0.00001 0.00002 0.00002 1.04717 D4 -1.04726 0.00000 0.00001 0.00003 0.00003 -1.04723 D5 1.04714 0.00000 0.00000 0.00002 0.00003 1.04717 D6 3.14152 0.00000 0.00001 0.00003 0.00004 3.14156 D7 1.04717 0.00000 0.00000 0.00001 0.00001 1.04717 D8 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D9 -1.04724 0.00000 0.00000 0.00001 0.00001 -1.04723 Item Value Threshold Converged? Maximum Force 0.006596 0.000015 NO RMS Force 0.001351 0.000010 NO Maximum Displacement 0.024634 0.000060 NO RMS Displacement 0.006713 0.000040 NO Predicted change in Energy=-1.406117D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.588095 4.179501 -0.000020 2 1 0 -2.588023 2.754543 -0.822711 3 1 0 -2.588037 2.754549 0.822682 4 1 0 -0.254092 2.055676 0.000041 5 1 0 -0.254180 3.816614 -1.016711 6 1 0 -0.254196 3.816682 1.016676 7 7 0 -2.219876 3.229548 -0.000013 8 5 0 -0.564261 3.229640 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645396 0.000000 3 H 1.645396 1.645393 0.000000 4 H 3.155662 2.571491 2.571470 0.000000 5 H 2.571479 2.571469 3.155667 2.033392 0.000000 6 H 2.571457 3.155666 2.571492 2.033393 2.033387 7 N 1.018821 1.018820 1.018820 2.289602 2.289602 8 B 2.235652 2.235662 2.235663 1.214247 1.214244 6 7 8 6 H 0.000000 7 N 2.289603 0.000000 8 B 1.214244 1.655615 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): 73.2906979 17.6701287 17.6701150 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 40.5188556023 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\yz8711\Desktop\3rdyearlab\NH3BH3\NH3BH3_opt_631g_2.chk" B after Tr= 0.000496 0.000007 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=2589421. 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) = -83.2246394458 A.U. after 9 cycles NFock= 9 Conv=0.29D-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 0.000201476 0.000003396 -0.000000149 2 1 0.000201431 -0.000002069 -0.000003922 3 1 0.000201603 -0.000001836 0.000003746 4 1 -0.000477713 0.001714754 -0.000000088 5 1 -0.000477078 -0.000856643 0.001483306 6 1 -0.000477050 -0.000856897 -0.001483150 7 7 -0.002833791 0.000001282 0.000000306 8 5 0.003661123 -0.000001986 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.003661123 RMS 0.001137392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002229281 RMS 0.000723756 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= 4.53D-02 DXNew= 1.2537D+00 1.3600D-01 Trust test= 1.33D+00 RLast= 4.53D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05845 0.05845 0.06965 0.06965 Eigenvalues --- 0.09126 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16235 0.19505 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.35045 0.47054 RFO step: Lambda=-3.46543177D-05 EMin= 8.94965440D-03 Quartic linear search produced a step of 0.47679. Iteration 1 RMS(Cart)= 0.00359995 RMS(Int)= 0.00001706 Iteration 2 RMS(Cart)= 0.00000491 RMS(Int)= 0.00001636 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92529 -0.00007 0.00010 -0.00005 0.00004 1.92534 R2 1.92529 -0.00007 0.00009 -0.00004 0.00005 1.92534 R3 1.92529 -0.00007 0.00009 -0.00005 0.00005 1.92534 R4 2.29459 -0.00178 0.00052 -0.00545 -0.00494 2.28966 R5 2.29459 -0.00178 0.00050 -0.00544 -0.00494 2.28965 R6 2.29459 -0.00178 0.00050 -0.00544 -0.00494 2.28965 R7 3.12866 0.00223 0.01886 0.00224 0.02109 3.14975 A1 1.87980 0.00018 0.00187 0.00053 0.00240 1.88221 A2 1.87980 0.00018 0.00187 0.00053 0.00240 1.88221 A3 1.94053 -0.00017 -0.00174 -0.00050 -0.00225 1.93828 A4 1.87980 0.00018 0.00187 0.00053 0.00240 1.88220 A5 1.94054 -0.00017 -0.00177 -0.00050 -0.00227 1.93827 A6 1.94054 -0.00017 -0.00177 -0.00050 -0.00228 1.93827 A7 1.98468 0.00003 0.00349 -0.00070 0.00275 1.98743 A8 1.98468 0.00003 0.00349 -0.00070 0.00275 1.98743 A9 1.82904 -0.00003 -0.00426 0.00086 -0.00343 1.82561 A10 1.98467 0.00003 0.00350 -0.00070 0.00276 1.98743 A11 1.82905 -0.00003 -0.00425 0.00086 -0.00342 1.82563 A12 1.82905 -0.00003 -0.00426 0.00086 -0.00342 1.82562 D1 3.14156 0.00000 0.00001 0.00001 0.00002 3.14158 D2 -1.04723 0.00000 0.00000 0.00001 0.00002 -1.04721 D3 1.04717 0.00000 0.00001 0.00001 0.00003 1.04719 D4 -1.04723 0.00000 0.00002 0.00001 0.00003 -1.04720 D5 1.04717 0.00000 0.00001 0.00001 0.00002 1.04719 D6 3.14156 0.00000 0.00002 0.00001 0.00003 3.14159 D7 1.04717 0.00000 0.00000 0.00001 0.00002 1.04719 D8 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D9 -1.04723 0.00000 0.00001 0.00001 0.00002 -1.04721 Item Value Threshold Converged? Maximum Force 0.002229 0.000015 NO RMS Force 0.000724 0.000010 NO Maximum Displacement 0.012344 0.000060 NO RMS Displacement 0.003600 0.000040 NO Predicted change in Energy=-3.615608D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.590592 4.180355 -0.000032 2 1 0 -2.590501 2.754103 -0.823446 3 1 0 -2.590513 2.754131 0.823429 4 1 0 -0.252251 2.057150 0.000031 5 1 0 -0.252325 3.815883 -1.015430 6 1 0 -0.252342 3.815934 1.015406 7 7 0 -2.224506 3.229553 -0.000014 8 5 0 -0.557728 3.229644 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646878 0.000000 3 H 1.646877 1.646876 0.000000 4 H 3.158455 2.575126 2.575118 0.000000 5 H 2.575144 2.575132 3.158456 2.030838 0.000000 6 H 2.575137 3.158457 2.575135 2.030839 2.030836 7 N 1.018844 1.018846 1.018845 2.294410 2.294417 8 B 2.244190 2.244185 2.244183 1.211634 1.211630 6 7 8 6 H 0.000000 7 N 2.294417 0.000000 8 B 1.211630 1.666777 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): 73.3496367 17.5133622 17.5133563 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 40.4320209091 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\yz8711\Desktop\3rdyearlab\NH3BH3\NH3BH3_opt_631g_2.chk" B after Tr= -0.000177 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=2589421. 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) = -83.2246844512 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 0.000139984 -0.000246760 -0.000000068 2 1 0.000139906 0.000124227 0.000214644 3 1 0.000139769 0.000124109 -0.000214462 4 1 -0.000178368 0.000775618 0.000000010 5 1 -0.000177789 -0.000386723 0.000669752 6 1 -0.000177741 -0.000386834 -0.000669699 7 7 -0.000533197 -0.000001043 -0.000000079 8 5 0.000647436 -0.000002593 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775618 RMS 0.000343926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000795633 RMS 0.000277464 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= 1.2537D+00 7.4024D-02 Trust test= 1.24D+00 RLast= 2.47D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05868 0.05868 0.06998 0.06998 Eigenvalues --- 0.08336 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16108 0.18850 0.27788 0.31852 0.31855 Eigenvalues --- 0.31856 0.31861 0.47993 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.05683309D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22681 -0.22681 Iteration 1 RMS(Cart)= 0.00100567 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92534 -0.00028 0.00001 -0.00047 -0.00046 1.92488 R2 1.92534 -0.00028 0.00001 -0.00047 -0.00046 1.92488 R3 1.92534 -0.00028 0.00001 -0.00047 -0.00046 1.92488 R4 2.28966 -0.00080 -0.00112 -0.00189 -0.00301 2.28664 R5 2.28965 -0.00079 -0.00112 -0.00188 -0.00301 2.28664 R6 2.28965 -0.00079 -0.00112 -0.00188 -0.00300 2.28664 R7 3.14975 0.00011 0.00478 -0.00235 0.00243 3.15218 A1 1.88221 0.00004 0.00054 -0.00008 0.00046 1.88267 A2 1.88221 0.00004 0.00054 -0.00008 0.00046 1.88267 A3 1.93828 -0.00004 -0.00051 0.00007 -0.00044 1.93784 A4 1.88220 0.00004 0.00054 -0.00008 0.00046 1.88266 A5 1.93827 -0.00004 -0.00052 0.00008 -0.00044 1.93783 A6 1.93827 -0.00004 -0.00052 0.00008 -0.00043 1.93783 A7 1.98743 -0.00003 0.00062 -0.00057 0.00005 1.98748 A8 1.98743 -0.00003 0.00062 -0.00057 0.00005 1.98748 A9 1.82561 0.00003 -0.00078 0.00072 -0.00006 1.82555 A10 1.98743 -0.00003 0.00063 -0.00057 0.00005 1.98748 A11 1.82563 0.00003 -0.00078 0.00072 -0.00006 1.82556 A12 1.82562 0.00003 -0.00078 0.00072 -0.00006 1.82556 D1 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04721 0.00000 0.00000 0.00000 0.00001 -1.04720 D3 1.04719 0.00000 0.00001 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00001 0.00000 0.00000 -1.04720 D5 1.04719 0.00000 0.00001 0.00000 0.00000 1.04719 D6 3.14159 0.00000 0.00001 0.00000 0.00000 -3.14159 D7 1.04719 0.00000 0.00000 0.00000 0.00001 1.04719 D8 3.14158 0.00000 0.00000 0.00000 0.00001 3.14158 D9 -1.04721 0.00000 0.00000 0.00000 0.00001 -1.04720 Item Value Threshold Converged? Maximum Force 0.000796 0.000015 NO RMS Force 0.000277 0.000010 NO Maximum Displacement 0.002878 0.000060 NO RMS Displacement 0.001006 0.000040 NO Predicted change in Energy=-3.960067D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.590743 4.180290 -0.000035 2 1 0 -2.590654 2.754135 -0.823387 3 1 0 -2.590666 2.754167 0.823373 4 1 0 -0.252089 2.058673 0.000029 5 1 0 -0.252166 3.815124 -1.014113 6 1 0 -0.252183 3.815171 1.014091 7 7 0 -2.225159 3.229552 -0.000014 8 5 0 -0.557096 3.229642 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646762 0.000000 3 H 1.646763 1.646760 0.000000 4 H 3.157619 2.574989 2.574985 0.000000 5 H 2.575003 2.574995 3.157621 2.028202 0.000000 6 H 2.575000 3.157621 2.574996 2.028202 2.028204 7 N 1.018604 1.018603 1.018603 2.294333 2.294339 8 B 2.244873 2.244868 2.244867 1.210040 1.210039 6 7 8 6 H 0.000000 7 N 2.294339 0.000000 8 B 1.210040 1.668064 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): 73.4686427 17.4993314 17.4993305 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 40.4350252227 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\yz8711\Desktop\3rdyearlab\NH3BH3\NH3BH3_opt_631g_2.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=2589421. 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) = -83.2246889350 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 0.000052016 -0.000097707 -0.000000006 2 1 0.000051406 0.000048954 0.000084414 3 1 0.000051405 0.000049037 -0.000084527 4 1 -0.000040134 0.000115239 0.000000009 5 1 -0.000039749 -0.000057240 0.000099093 6 1 -0.000039716 -0.000057278 -0.000099081 7 7 -0.000056320 0.000000134 0.000000132 8 5 0.000021092 -0.000001141 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115239 RMS 0.000059326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121736 RMS 0.000057183 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= 1.2537D+00 1.7721D-02 Trust test= 1.13D+00 RLast= 5.91D-03 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05872 0.05872 0.06999 0.06999 Eigenvalues --- 0.08054 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16049 0.19830 0.23566 0.31852 0.31855 Eigenvalues --- 0.31856 0.31861 0.45676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.69458550D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26858 -0.32576 0.05718 Iteration 1 RMS(Cart)= 0.00029393 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 1.92488 -0.00011 -0.00012 -0.00013 -0.00025 1.92463 R2 1.92488 -0.00011 -0.00013 -0.00013 -0.00025 1.92463 R3 1.92488 -0.00011 -0.00013 -0.00013 -0.00025 1.92463 R4 2.28664 -0.00012 -0.00053 0.00002 -0.00051 2.28613 R5 2.28664 -0.00012 -0.00052 0.00002 -0.00051 2.28614 R6 2.28664 -0.00012 -0.00052 0.00002 -0.00051 2.28614 R7 3.15218 -0.00010 -0.00055 -0.00001 -0.00056 3.15162 A1 1.88267 0.00001 -0.00001 0.00010 0.00009 1.88275 A2 1.88267 0.00001 -0.00001 0.00010 0.00009 1.88275 A3 1.93784 -0.00001 0.00001 -0.00010 -0.00009 1.93775 A4 1.88266 0.00001 -0.00001 0.00010 0.00009 1.88275 A5 1.93783 -0.00001 0.00001 -0.00010 -0.00008 1.93775 A6 1.93783 -0.00001 0.00001 -0.00010 -0.00008 1.93775 A7 1.98748 0.00001 -0.00014 0.00017 0.00002 1.98750 A8 1.98748 0.00001 -0.00014 0.00017 0.00002 1.98750 A9 1.82555 -0.00001 0.00018 -0.00021 -0.00003 1.82553 A10 1.98748 0.00001 -0.00014 0.00017 0.00002 1.98751 A11 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 A12 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D8 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000122 0.000015 NO RMS Force 0.000057 0.000010 NO Maximum Displacement 0.000510 0.000060 NO RMS Displacement 0.000294 0.000040 NO Predicted change in Energy=-1.610669D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.590473 4.180195 -0.000035 2 1 0 -2.590389 2.754182 -0.823306 3 1 0 -2.590402 2.754215 0.823292 4 1 0 -0.252347 2.058926 0.000029 5 1 0 -0.252427 3.814999 -1.013895 6 1 0 -0.252444 3.815045 1.013873 7 7 0 -2.225021 3.229551 -0.000014 8 5 0 -0.557255 3.229641 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646599 0.000000 3 H 1.646599 1.646598 0.000000 4 H 3.156995 2.574432 2.574429 0.000000 5 H 2.574440 2.574437 3.156999 2.027765 0.000000 6 H 2.574437 3.156999 2.574438 2.027765 2.027767 7 N 1.018469 1.018470 1.018470 2.293862 2.293868 8 B 2.244444 2.244444 2.244443 1.209770 1.209771 6 7 8 6 H 0.000000 7 N 2.293868 0.000000 8 B 1.209771 1.667766 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): 73.4934876 17.5060036 17.5060015 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 40.4421961578 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\yz8711\Desktop\3rdyearlab\NH3BH3\NH3BH3_opt_631g_2.chk" B after Tr= 0.000021 -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=2589421. 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) = -83.2246891049 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 0.000003773 0.000003243 -0.000000013 2 1 0.000003603 -0.000001194 -0.000002297 3 1 0.000003542 -0.000001236 0.000002386 4 1 0.000001867 0.000001357 -0.000000002 5 1 0.000002075 -0.000000723 0.000001117 6 1 0.000002082 -0.000000739 -0.000001113 7 7 -0.000000038 -0.000000311 -0.000000066 8 5 -0.000016904 -0.000000397 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016904 RMS 0.000003914 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 0.000003151 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 7.45D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05873 0.05873 0.06999 0.06999 Eigenvalues --- 0.08148 0.15655 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19193 0.23570 0.31852 0.31855 Eigenvalues --- 0.31856 0.31861 0.45179 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: 0.96567 0.05435 -0.02771 0.00770 Iteration 1 RMS(Cart)= 0.00002442 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 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R5 2.28614 0.00000 0.00000 0.00000 0.00000 2.28613 R6 2.28614 0.00000 0.00000 0.00000 0.00000 2.28613 R7 3.15162 -0.00001 -0.00009 -0.00001 -0.00010 3.15152 A1 1.88275 0.00000 -0.00001 0.00003 0.00002 1.88277 A2 1.88275 0.00000 -0.00001 0.00003 0.00002 1.88277 A3 1.93775 0.00000 0.00001 -0.00003 -0.00002 1.93773 A4 1.88275 0.00000 -0.00001 0.00003 0.00002 1.88277 A5 1.93775 0.00000 0.00001 -0.00003 -0.00002 1.93773 A6 1.93775 0.00000 0.00001 -0.00003 -0.00002 1.93773 A7 1.98750 0.00000 -0.00002 -0.00001 -0.00003 1.98748 A8 1.98750 0.00000 -0.00002 -0.00001 -0.00003 1.98748 A9 1.82553 0.00000 0.00003 0.00001 0.00004 1.82556 A10 1.98751 0.00000 -0.00002 -0.00001 -0.00003 1.98748 A11 1.82553 0.00000 0.00003 0.00001 0.00003 1.82557 A12 1.82553 0.00000 0.00003 0.00001 0.00003 1.82557 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04719 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000011 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=-1.115079D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.590450 4.180203 -0.000036 2 1 0 -2.590367 2.754178 -0.823312 3 1 0 -2.590380 2.754211 0.823299 4 1 0 -0.252355 2.058938 0.000029 5 1 0 -0.252436 3.814993 -1.013884 6 1 0 -0.252452 3.815039 1.013862 7 7 0 -2.225015 3.229551 -0.000013 8 5 0 -0.557303 3.229641 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646612 0.000000 3 H 1.646612 1.646611 0.000000 4 H 3.156969 2.574403 2.574401 0.000000 5 H 2.574408 2.574407 3.156973 2.027744 0.000000 6 H 2.574406 3.156973 2.574408 2.027744 2.027746 7 N 1.018471 1.018470 1.018471 2.293844 2.293849 8 B 2.244383 2.244383 2.244383 1.209768 1.209769 6 7 8 6 H 0.000000 7 N 2.293849 0.000000 8 B 1.209769 1.667711 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): 73.4939567 17.5068192 17.5068180 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 40.4427123071 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\yz8711\Desktop\3rdyearlab\NH3BH3\NH3BH3_opt_631g_2.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=2589421. 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) = -83.2246891062 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 0.000001988 0.000000849 -0.000000005 2 1 0.000001680 -0.000000257 -0.000000705 3 1 0.000001681 -0.000000225 0.000000676 4 1 0.000000261 -0.000000703 -0.000000004 5 1 0.000000473 0.000000215 -0.000000555 6 1 0.000000479 0.000000203 0.000000557 7 7 -0.000004032 0.000000134 0.000000037 8 5 -0.000002531 -0.000000217 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004032 RMS 0.000001222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001880 RMS 0.000000917 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= -1.25D-09 DEPred=-1.12D-09 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.36D-04 DXMaxT set to 7.45D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05873 0.05873 0.06998 0.06999 Eigenvalues --- 0.08746 0.12688 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.18646 0.23995 0.31852 0.31855 Eigenvalues --- 0.31861 0.31862 0.45226 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: 1.56386 -0.53178 -0.04657 0.01906 -0.00457 Iteration 1 RMS(Cart)= 0.00000981 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 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R5 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R6 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R7 3.15152 0.00000 -0.00002 0.00000 -0.00001 3.15150 A1 1.88277 0.00000 0.00002 0.00000 0.00002 1.88279 A2 1.88277 0.00000 0.00002 0.00000 0.00002 1.88279 A3 1.93773 0.00000 -0.00002 0.00000 -0.00002 1.93771 A4 1.88277 0.00000 0.00002 0.00000 0.00002 1.88279 A5 1.93773 0.00000 -0.00002 0.00000 -0.00002 1.93772 A6 1.93773 0.00000 -0.00002 0.00000 -0.00002 1.93772 A7 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A8 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A9 1.82556 0.00000 0.00000 0.00000 0.00001 1.82557 A10 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A11 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A12 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04719 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000024 0.000060 YES RMS Displacement 0.000010 0.000040 YES Predicted change in Energy=-8.746365D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,7) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,7) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,8) 1.2098 -DE/DX = 0.0 ! ! R5 R(5,8) 1.2098 -DE/DX = 0.0 ! ! R6 R(6,8) 1.2098 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 107.8749 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8749 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0239 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8748 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.024 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0239 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.874 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.874 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.5971 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.874 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5973 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.5973 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 179.9999 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0002 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 59.9999 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0001 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 59.9999 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 180.0 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.9998 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 179.9998 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.590450 4.180203 -0.000036 2 1 0 -2.590367 2.754178 -0.823312 3 1 0 -2.590380 2.754211 0.823299 4 1 0 -0.252355 2.058938 0.000029 5 1 0 -0.252436 3.814993 -1.013884 6 1 0 -0.252452 3.815039 1.013862 7 7 0 -2.225015 3.229551 -0.000013 8 5 0 -0.557303 3.229641 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646612 0.000000 3 H 1.646612 1.646611 0.000000 4 H 3.156969 2.574403 2.574401 0.000000 5 H 2.574408 2.574407 3.156973 2.027744 0.000000 6 H 2.574406 3.156973 2.574408 2.027744 2.027746 7 N 1.018471 1.018470 1.018471 2.293844 2.293849 8 B 2.244383 2.244383 2.244383 1.209768 1.209769 6 7 8 6 H 0.000000 7 N 2.293849 0.000000 8 B 1.209769 1.667711 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): 73.4939567 17.5068192 17.5068180 ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66860 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27049 2.27050 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90678 3.04080 3.16378 Alpha virt. eigenvalues -- 3.21912 3.21913 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418943 -0.021358 -0.021358 0.003405 -0.001442 -0.001442 2 H -0.021358 0.418944 -0.021358 -0.001442 -0.001442 0.003405 3 H -0.021358 -0.021358 0.418943 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766687 -0.020034 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020034 0.766687 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766687 7 N 0.338531 0.338531 0.338531 -0.027571 -0.027570 -0.027570 8 B -0.017553 -0.017553 -0.017553 0.417381 0.417381 0.417381 7 8 1 H 0.338531 -0.017553 2 H 0.338531 -0.017553 3 H 0.338531 -0.017553 4 H -0.027571 0.417381 5 H -0.027570 0.417381 6 H -0.027570 0.417381 7 N 6.475573 0.182972 8 B 0.182972 3.582082 Mulliken charges: 1 1 H 0.302272 2 H 0.302272 3 H 0.302272 4 H -0.116950 5 H -0.116950 6 H -0.116950 7 N -0.591428 8 B 0.035463 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315387 8 B -0.315387 Electronic spatial extent (au): = 919.4576 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5647 Y= -0.0003 Z= 0.0000 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5176 YY= -15.5755 ZZ= -15.5736 XY= -17.9711 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.7281 YY= -5.3650 ZZ= -5.3631 XY= -17.9711 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.5511 YYY= -149.3078 ZZZ= 0.0003 XYY= -42.8790 XXY= 1.6708 XXZ= -0.0001 XZZ= 15.1592 YZZ= -51.8881 YYZ= -0.0005 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.3001 YYYY= -988.3995 ZZZZ= -34.2847 XXXY= 53.4528 XXXZ= -0.0002 YYYX= -43.7239 YYYZ= -0.0019 ZZZX= -0.0005 ZZZY= 0.0009 XXYY= -28.6562 XXZZ= -34.0507 YYZZ= -184.1469 XXYZ= -0.0004 YYXZ= 0.0012 ZZXY= 52.1191 N-N= 4.044271230714D+01 E-N=-2.729731599137D+02 KE= 8.236808868637D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|YZ8711|16 -Nov-2013|0||# opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int =ultrafine||NH3BH3 opt||0,1|H,-2.5904500249,4.1802029612,-0.0000357128 |H,-2.5903672276,2.7541778845,-0.8233118894|H,-2.5903799402,2.75421149 16,0.8232987517|H,-0.252354798,2.0589383706,0.000028536|H,-0.252435907 ,3.8149931076,-1.0138840944|H,-0.2524522018,3.8150387616,1.0138621398| N,-2.2250147931,3.2295508202,-0.0000134776|B,-0.5573034674,3.229640802 6,-0.0000002534||Version=EM64W-G09RevD.01|HF=-83.2246891|RMSD=3.196e-0 09|RMSF=1.222e-006|Dipole=-2.1893022,-0.0001182,-0.0000173|Quadrupole= 7.9760536,-3.9887451,-3.9873086,-13.3610873,0.0000774,-0.0001056|PG=C0 1 [X(B1H6N1)]||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 16 15:54:41 2013.