Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5740. 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\yh2711\Desktop\Inorganic lab\Day3-4\association energy\red o\NH3BH3-OPT.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 -2.6736 1.00696 0. H -2.67382 -0.56032 -0.90492 H -2.67388 -0.56036 0.90486 H -0.38273 -1.08265 0.00006 H -0.38321 0.48457 -0.90498 H -0.38319 0.48465 0.90492 B -0.77823 -0.03797 0. N -2.27848 -0.03797 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) 1.5002 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 -2.673595 1.006956 0.000000 2 1 0 -2.673817 -0.560317 -0.904922 3 1 0 -2.673876 -0.560362 0.904863 4 1 0 -0.382731 -1.082654 0.000060 5 1 0 -0.383209 0.484567 -0.904978 6 1 0 -0.383191 0.484649 0.904921 7 5 0 -0.778231 -0.037975 0.000000 8 7 0 -2.278481 -0.037975 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 B 2.164321 2.164479 2.164517 1.117038 1.117174 8 N 1.117137 1.117146 1.117140 2.164537 2.164276 6 7 8 6 H 0.000000 7 B 1.117173 0.000000 8 N 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 20.0984297 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 B -0.033116 -0.033112 -0.033109 0.422668 0.422612 0.422615 8 N 0.321700 0.321659 0.321658 -0.028891 -0.028929 -0.028928 7 8 1 H -0.033116 0.321700 2 H -0.033112 0.321659 3 H -0.033109 0.321658 4 H 0.422668 -0.028891 5 H 0.422612 -0.028929 6 H 0.422615 -0.028928 7 B 3.638125 0.250720 8 N 0.250720 6.402968 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 B -0.057402 8 N -0.531958 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.371413 8 N 0.371413 Electronic spatial extent (au): = 262.9417 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= 2.0475 YY= -14.9500 ZZ= -14.9505 XY= 0.2148 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.3318 YY= -5.6657 ZZ= -5.6662 XY= 0.2148 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.5961 YYY= 3.6463 ZZZ= 0.0000 XYY= 16.5580 XXY= -0.0782 XXZ= 0.0001 XZZ= 16.5663 YZZ= -1.3791 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -152.6322 YYYY= -31.7761 ZZZZ= -31.3567 XXXY= -0.7023 XXXZ= -0.0010 YYYX= -6.2309 YYYZ= 0.0000 ZZZX= 0.0002 ZZZY= 0.0001 XXYY= -35.2485 XXZZ= -35.2507 YYZZ= -10.3256 XXYZ= -0.0004 YYXZ= -0.0002 ZZXY= 3.7172 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 5 0.017036062 0.000090050 0.000001866 8 7 -0.096499095 -0.000002078 -0.000008243 ------------------------------------------------------------------- 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 1.88840 0.00846 0.00000 0.02843 0.02805 1.91644 A2 1.88837 0.00846 0.00000 0.02844 0.02806 1.91643 A3 1.93271 -0.00812 0.00000 -0.02733 -0.02771 1.90499 A4 1.88842 0.00843 0.00000 0.02838 0.02800 1.91643 A5 1.93220 -0.00807 0.00000 -0.02713 -0.02751 1.90469 A6 1.93222 -0.00807 0.00000 -0.02713 -0.02751 1.90471 A7 1.88829 -0.00660 0.00000 -0.02219 -0.02239 1.86589 A8 1.88831 -0.00660 0.00000 -0.02219 -0.02240 1.86591 A9 1.93230 0.00632 0.00000 0.02126 0.02103 1.95334 A10 1.88832 -0.00660 0.00000 -0.02220 -0.02240 1.86592 A11 1.93251 0.00631 0.00000 0.02124 0.02101 1.95353 A12 1.93257 0.00631 0.00000 0.02122 0.02100 1.95357 D1 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D2 -1.04735 0.00000 0.00000 0.00001 0.00001 -1.04734 D3 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D4 -1.04715 -0.00001 0.00000 -0.00003 -0.00003 -1.04719 D5 1.04715 0.00000 0.00000 -0.00002 -0.00002 1.04713 D6 -3.14152 -0.00001 0.00000 -0.00003 -0.00003 -3.14155 D7 1.04706 0.00000 0.00000 0.00003 0.00002 1.04708 D8 3.14136 0.00001 0.00000 0.00004 0.00004 3.14140 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 -2.694655 0.941106 -0.000002 2 1 0 -2.694801 -0.527419 -0.847904 3 1 0 -2.694845 -0.527459 0.847849 4 1 0 -0.364263 -1.144890 0.000061 5 1 0 -0.364619 0.515680 -0.958818 6 1 0 -0.364608 0.515769 0.958762 7 5 0 -0.748661 -0.037925 0.000000 8 7 0 -2.300679 -0.037970 -0.000004 --------------------------------------------------------------------- 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 B 2.178393 2.178533 2.178560 1.171807 1.171879 8 N 1.055370 1.055380 1.055377 2.230467 2.230288 6 7 8 6 H 0.000000 7 B 1.171878 0.000000 8 N 2.230298 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\yh2711\Desktop\Inorganic lab\Day3-4\association energy\redo\NH3BH3-OPT.chk" B after Tr= -0.001566 0.000048 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 5 0.025086240 0.000041147 0.000001573 8 7 -0.054462708 -0.000004032 -0.000005177 ------------------------------------------------------------------- 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 1.91644 0.00643 0.01986 0.03065 0.04855 1.96499 A2 1.91643 0.00643 0.01986 0.03066 0.04856 1.96499 A3 1.90499 -0.00652 -0.01962 -0.03109 -0.05241 1.85258 A4 1.91643 0.00642 0.01983 0.03067 0.04855 1.96497 A5 1.90469 -0.00649 -0.01948 -0.03102 -0.05219 1.85250 A6 1.90471 -0.00650 -0.01948 -0.03102 -0.05220 1.85251 A7 1.86589 -0.00097 -0.01586 0.02012 0.00412 1.87001 A8 1.86591 -0.00097 -0.01586 0.02011 0.00410 1.87002 A9 1.95334 0.00090 0.01489 -0.01847 -0.00374 1.94960 A10 1.86592 -0.00097 -0.01586 0.02011 0.00410 1.87002 A11 1.95353 0.00089 0.01488 -0.01853 -0.00381 1.94972 A12 1.95357 0.00089 0.01487 -0.01854 -0.00383 1.94973 D1 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D2 -1.04734 0.00000 0.00001 0.00004 0.00004 -1.04729 D3 1.04717 0.00000 0.00000 -0.00001 -0.00001 1.04717 D4 -1.04719 0.00000 -0.00002 -0.00003 -0.00005 -1.04723 D5 1.04713 0.00000 -0.00001 0.00001 0.00000 1.04712 D6 -3.14155 0.00000 -0.00002 -0.00004 -0.00005 3.14158 D7 1.04708 0.00000 0.00002 0.00003 0.00004 1.04712 D8 3.14140 0.00000 0.00003 0.00006 0.00008 3.14148 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 -2.690822 0.898450 -0.000004 2 1 0 -2.690846 -0.506127 -0.810966 3 1 0 -2.690874 -0.506153 0.810919 4 1 0 -0.375332 -1.194353 0.000056 5 1 0 -0.375509 0.540405 -1.001624 6 1 0 -0.375512 0.540494 1.001574 7 5 0 -0.710189 -0.037868 0.000000 8 7 0 -2.318047 -0.037956 -0.000010 --------------------------------------------------------------------- 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 B 2.190798 2.190875 2.190889 1.203988 1.204019 8 N 1.007878 1.007875 1.007877 2.260840 2.260793 6 7 8 6 H 0.000000 7 B 1.204019 0.000000 8 N 2.260799 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\yh2711\Desktop\Inorganic lab\Day3-4\association energy\redo\NH3BH3-OPT.chk" B after Tr= 0.005215 0.000055 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 5 0.014301673 0.000012301 0.000000602 8 7 -0.005363074 0.000004271 0.000000052 ------------------------------------------------------------------- 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 1.96499 0.00141 -0.00079 0.01327 0.01236 1.97735 A2 1.96499 0.00141 -0.00079 0.01328 0.01237 1.97735 A3 1.85258 -0.00163 0.00085 -0.01534 -0.01459 1.83799 A4 1.96497 0.00141 -0.00079 0.01328 0.01237 1.97734 A5 1.85250 -0.00162 0.00085 -0.01527 -0.01453 1.83797 A6 1.85251 -0.00162 0.00085 -0.01528 -0.01453 1.83797 A7 1.87001 0.00114 -0.00007 0.00594 0.00586 1.87587 A8 1.87002 0.00114 -0.00007 0.00594 0.00586 1.87587 A9 1.94960 -0.00106 0.00006 -0.00547 -0.00542 1.94418 A10 1.87002 0.00115 -0.00007 0.00593 0.00585 1.87587 A11 1.94972 -0.00106 0.00006 -0.00552 -0.00547 1.94425 A12 1.94973 -0.00106 0.00006 -0.00553 -0.00548 1.94426 D1 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D2 -1.04729 0.00000 0.00000 0.00003 0.00003 -1.04726 D3 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D4 -1.04723 0.00000 0.00000 -0.00001 0.00000 -1.04724 D5 1.04712 0.00000 0.00000 0.00002 0.00002 1.04714 D6 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D7 1.04712 0.00000 0.00000 0.00002 0.00002 1.04714 D8 3.14148 0.00000 0.00000 0.00004 0.00004 3.14152 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 -2.698183 0.910554 -0.000010 2 1 0 -2.698156 -0.512197 -0.821451 3 1 0 -2.698176 -0.512208 0.821410 4 1 0 -0.371334 -1.208439 0.000050 5 1 0 -0.371449 0.547447 -1.013806 6 1 0 -0.371459 0.547529 1.013762 7 5 0 -0.691843 -0.037850 0.000000 8 7 0 -2.326531 -0.037945 -0.000012 --------------------------------------------------------------------- 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 B 2.219205 2.219252 2.219257 1.213674 1.213684 8 N 1.018714 1.018716 1.018715 2.278782 2.278773 6 7 8 6 H 0.000000 7 B 1.213684 0.000000 8 N 2.278777 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\yh2711\Desktop\Inorganic lab\Day3-4\association energy\redo\NH3BH3-OPT.chk" B after Tr= 0.002360 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 5 0.008757633 0.000002286 0.000000134 8 7 -0.007328067 0.000001271 -0.000000520 ------------------------------------------------------------------- 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=-2.01324501D-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 1.97735 0.00045 0.00337 0.00406 0.00732 1.98468 A2 1.97735 0.00045 0.00337 0.00406 0.00733 1.98468 A3 1.83799 -0.00054 -0.00397 -0.00489 -0.00895 1.82904 A4 1.97734 0.00045 0.00337 0.00407 0.00733 1.98467 A5 1.83797 -0.00054 -0.00395 -0.00489 -0.00892 1.82905 A6 1.83797 -0.00054 -0.00396 -0.00489 -0.00893 1.82905 A7 1.87587 0.00038 0.00160 0.00235 0.00393 1.87980 A8 1.87587 0.00038 0.00159 0.00235 0.00393 1.87980 A9 1.94418 -0.00036 -0.00148 -0.00217 -0.00366 1.94053 A10 1.87587 0.00038 0.00159 0.00234 0.00393 1.87980 A11 1.94425 -0.00036 -0.00149 -0.00221 -0.00371 1.94054 A12 1.94426 -0.00036 -0.00149 -0.00221 -0.00371 1.94054 D1 3.14155 0.00000 0.00000 0.00001 0.00002 3.14156 D2 -1.04726 0.00000 0.00001 0.00003 0.00003 -1.04723 D3 1.04717 0.00000 0.00000 0.00001 0.00001 1.04717 D4 -1.04724 0.00000 0.00000 0.00001 0.00001 -1.04723 D5 1.04714 0.00000 0.00000 0.00002 0.00003 1.04717 D6 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D7 1.04714 0.00000 0.00001 0.00002 0.00002 1.04717 D8 3.14152 0.00000 0.00001 0.00003 0.00004 3.14156 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 -2.702641 0.912019 -0.000020 2 1 0 -2.702569 -0.512940 -0.822711 3 1 0 -2.702583 -0.512933 0.822682 4 1 0 -0.368639 -1.211806 0.000041 5 1 0 -0.368727 0.549131 -1.016711 6 1 0 -0.368742 0.549199 1.016676 7 5 0 -0.678807 -0.037842 0.000000 8 7 0 -2.334422 -0.037934 -0.000013 --------------------------------------------------------------------- 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 B 2.235652 2.235662 2.235663 1.214247 1.214244 8 N 1.018821 1.018820 1.018820 2.289602 2.289602 6 7 8 6 H 0.000000 7 B 1.214244 0.000000 8 N 2.289603 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 40.5188556004 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\yh2711\Desktop\Inorganic lab\Day3-4\association energy\redo\NH3BH3-OPT.chk" B after Tr= 0.000503 0.000006 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 0.000003395 -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 5 0.003661123 -0.000001986 -0.000000049 8 7 -0.002833791 0.000001282 0.000000306 ------------------------------------------------------------------- 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=-3.46543182D-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 1.98468 0.00003 0.00349 -0.00070 0.00275 1.98743 A2 1.98468 0.00003 0.00349 -0.00070 0.00275 1.98743 A3 1.82904 -0.00003 -0.00426 0.00086 -0.00343 1.82561 A4 1.98467 0.00003 0.00350 -0.00070 0.00276 1.98743 A5 1.82905 -0.00003 -0.00425 0.00086 -0.00342 1.82563 A6 1.82905 -0.00003 -0.00426 0.00086 -0.00342 1.82562 A7 1.87980 0.00018 0.00187 0.00053 0.00240 1.88221 A8 1.87980 0.00018 0.00187 0.00053 0.00240 1.88221 A9 1.94053 -0.00017 -0.00174 -0.00050 -0.00225 1.93828 A10 1.87980 0.00018 0.00187 0.00053 0.00240 1.88220 A11 1.94054 -0.00017 -0.00177 -0.00050 -0.00227 1.93827 A12 1.94054 -0.00017 -0.00177 -0.00050 -0.00228 1.93827 D1 3.14156 0.00000 0.00001 0.00001 0.00002 3.14158 D2 -1.04723 0.00000 0.00002 0.00001 0.00003 -1.04720 D3 1.04717 0.00000 0.00000 0.00001 0.00002 1.04719 D4 -1.04723 0.00000 0.00000 0.00001 0.00002 -1.04721 D5 1.04717 0.00000 0.00001 0.00001 0.00002 1.04719 D6 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D7 1.04717 0.00000 0.00001 0.00001 0.00003 1.04719 D8 3.14156 0.00000 0.00002 0.00001 0.00003 3.14159 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 -2.705139 0.912873 -0.000032 2 1 0 -2.705048 -0.513380 -0.823446 3 1 0 -2.705059 -0.513351 0.823429 4 1 0 -0.366798 -1.210332 0.000031 5 1 0 -0.366871 0.548400 -1.015430 6 1 0 -0.366889 0.548451 1.015406 7 5 0 -0.672275 -0.037839 0.000000 8 7 0 -2.339052 -0.037930 -0.000014 --------------------------------------------------------------------- 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 B 2.244190 2.244185 2.244183 1.211634 1.211630 8 N 1.018844 1.018846 1.018845 2.294410 2.294417 6 7 8 6 H 0.000000 7 B 1.211630 0.000000 8 N 2.294417 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 40.4320209149 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\yh2711\Desktop\Inorganic lab\Day3-4\association energy\redo\NH3BH3-OPT.chk" B after Tr= -0.000173 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 5 0.000647436 -0.000002593 -0.000000098 8 7 -0.000533197 -0.000001043 -0.000000079 ------------------------------------------------------------------- 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=-4.05683330D-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 1.98743 -0.00003 0.00062 -0.00057 0.00005 1.98748 A2 1.98743 -0.00003 0.00062 -0.00057 0.00005 1.98748 A3 1.82561 0.00003 -0.00078 0.00072 -0.00006 1.82555 A4 1.98743 -0.00003 0.00063 -0.00057 0.00005 1.98748 A5 1.82563 0.00003 -0.00078 0.00072 -0.00006 1.82556 A6 1.82562 0.00003 -0.00078 0.00072 -0.00006 1.82556 A7 1.88221 0.00004 0.00054 -0.00008 0.00046 1.88267 A8 1.88221 0.00004 0.00054 -0.00008 0.00046 1.88267 A9 1.93828 -0.00004 -0.00051 0.00007 -0.00044 1.93784 A10 1.88220 0.00004 0.00054 -0.00008 0.00046 1.88266 A11 1.93827 -0.00004 -0.00052 0.00008 -0.00044 1.93783 A12 1.93827 -0.00004 -0.00052 0.00008 -0.00043 1.93783 D1 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00001 0.00000 0.00000 -1.04720 D3 1.04719 0.00000 0.00000 0.00000 0.00001 1.04719 D4 -1.04721 0.00000 0.00000 0.00000 0.00001 -1.04720 D5 1.04719 0.00000 0.00001 0.00000 0.00000 1.04719 D6 3.14158 0.00000 0.00000 0.00000 0.00001 3.14158 D7 1.04719 0.00000 0.00001 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00001 0.00000 0.00000 -3.14159 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 -2.705290 0.912807 -0.000035 2 1 0 -2.705201 -0.513348 -0.823387 3 1 0 -2.705213 -0.513316 0.823373 4 1 0 -0.366636 -1.208810 0.000029 5 1 0 -0.366713 0.547641 -1.014113 6 1 0 -0.366730 0.547688 1.014091 7 5 0 -0.671642 -0.037841 0.000000 8 7 0 -2.339706 -0.037930 -0.000014 --------------------------------------------------------------------- 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 B 2.244873 2.244868 2.244867 1.210040 1.210039 8 N 1.018604 1.018603 1.018603 2.294333 2.294339 6 7 8 6 H 0.000000 7 B 1.210040 0.000000 8 N 2.294339 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 40.4350252236 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\yh2711\Desktop\Inorganic lab\Day3-4\association energy\redo\NH3BH3-OPT.chk" B after Tr= -0.000146 -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 5 0.000021092 -0.000001141 -0.000000034 8 7 -0.000056320 0.000000134 0.000000132 ------------------------------------------------------------------- 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=-1.69458509D-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 1.98748 0.00001 -0.00014 0.00017 0.00002 1.98750 A2 1.98748 0.00001 -0.00014 0.00017 0.00002 1.98750 A3 1.82555 -0.00001 0.00018 -0.00021 -0.00003 1.82553 A4 1.98748 0.00001 -0.00014 0.00017 0.00002 1.98751 A5 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 A6 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 A7 1.88267 0.00001 -0.00001 0.00010 0.00009 1.88275 A8 1.88267 0.00001 -0.00001 0.00010 0.00009 1.88275 A9 1.93784 -0.00001 0.00001 -0.00010 -0.00009 1.93775 A10 1.88266 0.00001 -0.00001 0.00010 0.00009 1.88275 A11 1.93783 -0.00001 0.00001 -0.00010 -0.00008 1.93775 A12 1.93783 -0.00001 0.00001 -0.00010 -0.00008 1.93775 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 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D6 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 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 0.000122 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=-1.610668D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.705020 0.912712 -0.000035 2 1 0 -2.704936 -0.513301 -0.823306 3 1 0 -2.704948 -0.513268 0.823292 4 1 0 -0.366894 -1.208557 0.000029 5 1 0 -0.366974 0.547516 -1.013895 6 1 0 -0.366990 0.547562 1.013873 7 5 0 -0.671802 -0.037842 0.000000 8 7 0 -2.339568 -0.037932 -0.000014 --------------------------------------------------------------------- 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 B 2.244444 2.244444 2.244443 1.209770 1.209771 8 N 1.018469 1.018470 1.018470 2.293862 2.293868 6 7 8 6 H 0.000000 7 B 1.209771 0.000000 8 N 2.293868 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\yh2711\Desktop\Inorganic lab\Day3-4\association energy\redo\NH3BH3-OPT.chk" B after Tr= 0.000020 -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 5 -0.000016904 -0.000000397 -0.000000013 8 7 -0.000000038 -0.000000311 -0.000000066 ------------------------------------------------------------------- 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 1.98750 0.00000 -0.00002 -0.00001 -0.00003 1.98748 A2 1.98750 0.00000 -0.00002 -0.00001 -0.00003 1.98748 A3 1.82553 0.00000 0.00003 0.00001 0.00004 1.82556 A4 1.98751 0.00000 -0.00002 -0.00001 -0.00003 1.98748 A5 1.82553 0.00000 0.00003 0.00001 0.00003 1.82557 A6 1.82553 0.00000 0.00003 0.00001 0.00003 1.82557 A7 1.88275 0.00000 -0.00001 0.00003 0.00002 1.88277 A8 1.88275 0.00000 -0.00001 0.00003 0.00002 1.88277 A9 1.93775 0.00000 0.00001 -0.00003 -0.00002 1.93773 A10 1.88275 0.00000 -0.00001 0.00003 0.00002 1.88277 A11 1.93775 0.00000 0.00001 -0.00003 -0.00002 1.93773 A12 1.93775 0.00000 0.00001 -0.00003 -0.00002 1.93773 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 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04719 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 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 0.000011 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 -2.704997 0.912720 -0.000036 2 1 0 -2.704914 -0.513305 -0.823312 3 1 0 -2.704927 -0.513271 0.823299 4 1 0 -0.366901 -1.208544 0.000029 5 1 0 -0.366983 0.547510 -1.013884 6 1 0 -0.366999 0.547556 1.013862 7 5 0 -0.671850 -0.037842 0.000000 8 7 0 -2.339561 -0.037932 -0.000013 --------------------------------------------------------------------- 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 B 2.244383 2.244383 2.244383 1.209768 1.209769 8 N 1.018471 1.018470 1.018471 2.293844 2.293849 6 7 8 6 H 0.000000 7 B 1.209769 0.000000 8 N 2.293849 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\yh2711\Desktop\Inorganic lab\Day3-4\association energy\redo\NH3BH3-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=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 5 -0.000002531 -0.000000217 -0.000000002 8 7 -0.000004032 0.000000134 0.000000037 ------------------------------------------------------------------- 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 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A2 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A3 1.82556 0.00000 0.00000 0.00000 0.00001 1.82557 A4 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A5 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A6 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A7 1.88277 0.00000 0.00002 0.00000 0.00002 1.88279 A8 1.88277 0.00000 0.00002 0.00000 0.00002 1.88279 A9 1.93773 0.00000 -0.00002 0.00000 -0.00002 1.93771 A10 1.88277 0.00000 0.00002 0.00000 0.00002 1.88279 A11 1.93773 0.00000 -0.00002 0.00000 -0.00002 1.93772 A12 1.93773 0.00000 -0.00002 0.00000 -0.00002 1.93772 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 1.04719 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 1.04720 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=-8.746364D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,8) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,8) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,7) 1.2098 -DE/DX = 0.0 ! ! R5 R(5,7) 1.2098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.2098 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(4,7,5) 113.874 -DE/DX = 0.0 ! ! A2 A(4,7,6) 113.874 -DE/DX = 0.0 ! ! A3 A(4,7,8) 104.5971 -DE/DX = 0.0 ! ! A4 A(5,7,6) 113.874 -DE/DX = 0.0 ! ! A5 A(5,7,8) 104.5973 -DE/DX = 0.0 ! ! A6 A(6,7,8) 104.5973 -DE/DX = 0.0 ! ! A7 A(1,8,2) 107.8749 -DE/DX = 0.0 ! ! A8 A(1,8,3) 107.8749 -DE/DX = 0.0 ! ! A9 A(1,8,7) 111.0239 -DE/DX = 0.0 ! ! A10 A(2,8,3) 107.8748 -DE/DX = 0.0 ! ! A11 A(2,8,7) 111.024 -DE/DX = 0.0 ! ! A12 A(3,8,7) 111.0239 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) 179.9999 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -60.0001 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 59.9998 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -60.0002 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 59.9999 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) 179.9998 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 59.9999 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) 180.0 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -60.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.704997 0.912720 -0.000036 2 1 0 -2.704914 -0.513305 -0.823312 3 1 0 -2.704927 -0.513271 0.823299 4 1 0 -0.366901 -1.208544 0.000029 5 1 0 -0.366983 0.547510 -1.013884 6 1 0 -0.366999 0.547556 1.013862 7 5 0 -0.671850 -0.037842 0.000000 8 7 0 -2.339561 -0.037932 -0.000013 --------------------------------------------------------------------- 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 B 2.244383 2.244383 2.244383 1.209768 1.209769 8 N 1.018471 1.018470 1.018471 2.293844 2.293849 6 7 8 6 H 0.000000 7 B 1.209769 0.000000 8 N 2.293849 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 B -0.017553 -0.017553 -0.017553 0.417381 0.417381 0.417381 8 N 0.338531 0.338531 0.338531 -0.027571 -0.027570 -0.027570 7 8 1 H -0.017553 0.338531 2 H -0.017553 0.338531 3 H -0.017553 0.338531 4 H 0.417381 -0.027571 5 H 0.417381 -0.027570 6 H 0.417381 -0.027570 7 B 3.582082 0.182972 8 N 0.182972 6.475573 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 B 0.035463 8 N -0.591428 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315387 8 N 0.315387 Electronic spatial extent (au): = 270.9950 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= 1.7924 YY= -15.5735 ZZ= -15.5736 XY= 0.2113 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.5773 YY= -5.7886 ZZ= -5.7887 XY= 0.2113 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.1542 YYY= 3.3605 ZZZ= 0.0003 XYY= 16.9349 XXY= -0.0687 XXZ= -0.0001 XZZ= 16.9431 YZZ= -1.0018 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -145.8094 YYYY= -34.6600 ZZZZ= -34.2847 XXXY= -0.6124 XXXZ= -0.0002 YYYX= -5.2691 YYYZ= 0.0000 ZZZX= -0.0006 ZZZY= 0.0000 XXYY= -37.7245 XXZZ= -37.7279 YYZZ= -11.3299 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= 2.7015 N-N= 4.044271230714D+01 E-N=-2.729731599137D+02 KE= 8.236808868637D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|YH2711|16 -Nov-2013|0||# opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int =ultrafine||NH3BH3-OPT||0,1|H,-2.7049966448,0.9127201312,-0.0000357128 |H,-2.7049138476,-0.5133049454,-0.8233118894|H,-2.7049265603,-0.513271 3384,0.8232987518|H,-0.366901418,-1.2085444594,0.000028536|H,-0.366982 5271,0.5475102776,-1.0138840944|H,-0.3669988218,0.5475559317,1.0138621 397|B,-0.6718500874,-0.0378420274,-0.0000002534|N,-2.3395614131,-0.037 9320098,-0.0000134775||Version=EM64W-G09RevD.01|HF=-83.2246891|RMSD=3. 196e-009|RMSF=1.222e-006|Dipole=-2.1893022,-0.0001182,-0.0000173|Quadr upole=8.6074341,-4.3037057,-4.3037284,0.1571081,0.0000812,0.0000012|PG =C01 [X(B1H6N1)]||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 16 15:54:37 2013.