Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4892. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 11-Dec-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ep1612\Chemistry\Year 3\Computational Lab\Day 4\EP_NH3 BH3_631G_dp_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=c onver=9 ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- NH3BH3 Optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.12454 -0.04644 -0.00203 H -0.45787 -0.51769 -0.81861 H -0.45787 -0.518 0.81438 B 1.45546 -0.04644 -0.00203 H 2.04546 -1.06835 -0.00004 H 2.04546 0.97547 -0.00401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0 estimate D2E/DX2 ! ! R2 R(1,3) 1.0 estimate D2E/DX2 ! ! R3 R(1,4) 1.58 estimate D2E/DX2 ! ! R4 R(4,5) 1.18 estimate D2E/DX2 ! ! R5 R(4,6) 1.18 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.1222 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 119.8778 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 59.8778 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -120.1222 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.124536 -0.046440 -0.002026 2 1 0 -0.457869 -0.517686 -0.818614 3 1 0 -0.457869 -0.518002 0.814379 4 5 0 1.455465 -0.046440 -0.002026 5 1 0 2.045465 -1.068348 -0.000045 6 1 0 2.045465 0.975468 -0.004008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.632993 0.000000 4 B 1.580000 2.133010 2.133010 0.000000 5 H 2.398583 2.690718 2.689394 1.180000 0.000000 6 H 2.398583 3.026511 3.027687 1.180000 2.043820 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.715421 -0.121888 -0.000490 2 1 0 -1.088634 0.315163 0.817861 3 1 0 -1.088685 0.322020 -0.815118 4 5 0 0.858539 0.016136 0.000041 5 1 0 1.357012 1.085677 0.002337 6 1 0 1.535555 -0.950325 -0.001859 --------------------------------------------------------------------- Rotational constants (GHZ): 132.5306898 21.7173119 20.7151663 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 30.5109262065 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.61D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -81.9889900947 A.U. after 12 cycles NFock= 12 Conv=0.63D-09 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.29792 -6.78754 -0.83369 -0.50155 -0.47123 Alpha occ. eigenvalues -- -0.38234 -0.35622 -0.22947 Alpha virt. eigenvalues -- -0.05358 0.08698 0.16692 0.17798 0.20962 Alpha virt. eigenvalues -- 0.24110 0.41442 0.42650 0.45396 0.51103 Alpha virt. eigenvalues -- 0.72966 0.74134 0.87308 0.88484 0.90873 Alpha virt. eigenvalues -- 0.91155 0.93139 1.15839 1.20325 1.25458 Alpha virt. eigenvalues -- 1.51613 1.54564 1.60930 1.69997 1.78507 Alpha virt. eigenvalues -- 1.99391 2.20452 2.26248 2.32341 2.35352 Alpha virt. eigenvalues -- 2.42090 2.45653 2.58212 2.68321 2.72310 Alpha virt. eigenvalues -- 2.95504 3.12152 3.27228 3.31774 3.45335 Alpha virt. eigenvalues -- 3.51378 4.01506 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.658941 0.336771 0.336734 0.418709 -0.045307 -0.036836 2 H 0.336771 0.470456 -0.024589 -0.027761 -0.001545 0.003181 3 H 0.336734 -0.024589 0.470606 -0.027803 -0.001581 0.003192 4 B 0.418709 -0.027761 -0.027803 3.584286 0.363947 0.386180 5 H -0.045307 -0.001545 -0.001581 0.363947 0.809420 -0.059652 6 H -0.036836 0.003181 0.003192 0.386180 -0.059652 0.759014 Mulliken charges: 1 1 N -0.669011 2 H 0.243488 3 H 0.243442 4 B 0.302442 5 H -0.065282 6 H -0.055079 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.182082 4 B 0.182082 Electronic spatial extent (au): = 93.3913 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2001 Y= 1.3591 Z= 0.0059 Tot= 1.3738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.3780 YY= -15.8388 ZZ= -11.0463 XY= -1.9354 XZ= -0.0084 YZ= -0.0150 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6236 YY= -2.0844 ZZ= 2.7081 XY= -1.9354 XZ= -0.0084 YZ= -0.0150 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.4178 YYY= 0.8125 ZZZ= 0.0103 XYY= -2.2308 XXY= 1.8185 XXZ= 0.0081 XZZ= -2.7669 YZZ= 0.7761 YYZ= -0.0021 XYZ= 0.0072 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.9177 YYYY= -30.4436 ZZZZ= -14.3032 XXXY= -3.4349 XXXZ= -0.0144 YYYX= -2.0637 YYYZ= -0.0153 ZZZX= -0.0151 ZZZY= -0.0172 XXYY= -21.4858 XXZZ= -14.7203 YYZZ= -7.5930 XXYZ= -0.0165 YYXZ= 0.0017 ZZXY= -1.1390 N-N= 3.051092620649D+01 E-N=-2.511796482222D+02 KE= 8.115694105854D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.061562635 0.030486667 0.000043261 2 1 -0.006860724 -0.013175148 -0.009503630 3 1 -0.006827534 -0.013279925 0.009452858 4 5 -0.056070755 -0.002836734 -0.000007271 5 1 0.006402215 -0.008094883 0.000072798 6 1 0.001794163 0.006900023 -0.000058016 ------------------------------------------------------------------- Cartesian Forces: Max 0.061562635 RMS 0.021924147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047874388 RMS 0.014344957 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.47688 R2 0.00000 0.47688 R3 0.00000 0.00000 0.25250 R4 0.00000 0.00000 0.00000 0.26185 R5 0.00000 0.00000 0.00000 0.00000 0.26185 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.00230 D2 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00230 0.05082 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.25250 0.26185 0.26185 Eigenvalues --- 0.47688 0.47688 RFO step: Lambda=-1.17400873D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05984768 RMS(Int)= 0.00149137 Iteration 2 RMS(Cart)= 0.00137141 RMS(Int)= 0.00067586 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00067586 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.01626 0.00000 0.03327 0.03327 1.92300 R2 1.88973 0.01626 0.00000 0.03327 0.03327 1.92299 R3 2.98577 -0.04787 0.00000 -0.18118 -0.18118 2.80459 R4 2.22988 0.01021 0.00000 0.03732 0.03732 2.26720 R5 2.22988 0.00687 0.00000 0.02512 0.02512 2.25500 A1 1.91063 -0.00583 0.00000 -0.07380 -0.07560 1.83503 A2 1.91063 -0.00002 0.00000 -0.02007 -0.02085 1.88978 A3 1.91063 -0.00009 0.00000 -0.02046 -0.02123 1.88940 A4 2.09440 0.00363 0.00000 0.02117 0.02117 2.11556 A5 2.09440 -0.00393 0.00000 -0.02289 -0.02289 2.07150 A6 2.09440 0.00030 0.00000 0.00173 0.00173 2.09612 D1 -1.04933 0.00355 0.00000 0.05367 0.05290 -0.99643 D2 2.09226 0.00356 0.00000 0.05453 0.05376 2.14602 D3 1.04506 -0.00366 0.00000 -0.06153 -0.06076 0.98431 D4 -2.09653 -0.00365 0.00000 -0.06067 -0.05990 -2.15643 Item Value Threshold Converged? Maximum Force 0.047874 0.000450 NO RMS Force 0.014345 0.000300 NO Maximum Displacement 0.095575 0.001800 NO RMS Displacement 0.059935 0.001200 NO Predicted change in Energy=-6.181484D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.078657 -0.007127 -0.001489 2 1 0 -0.412736 -0.526086 -0.810559 3 1 0 -0.411829 -0.529762 0.805585 4 5 0 1.404889 -0.048602 -0.002074 5 1 0 1.997703 -1.091656 0.001626 6 1 0 2.006751 0.981786 -0.005429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.017605 0.000000 3 H 1.017605 1.616148 0.000000 4 B 1.484125 2.045824 2.045554 0.000000 5 H 2.342538 2.605711 2.601523 1.199751 0.000000 6 H 2.308006 2.962403 2.965139 1.193293 2.073473 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.673495 -0.136416 -0.001322 2 1 0 -1.046522 0.348946 0.811571 3 1 0 -1.046118 0.365166 -0.804495 4 5 0 0.802424 0.019425 0.000268 5 1 0 1.312969 1.105116 0.004887 6 1 0 1.482015 -0.961435 -0.004047 --------------------------------------------------------------------- Rotational constants (GHZ): 128.1131373 24.1281484 22.7053682 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.3017863470 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.42D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ep1612\Chemistry\Year 3\Computational Lab\Day 4\EP_NH3BH3_631G_dp_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001910 0.000032 -0.000727 Ang= -0.23 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -81.9962594460 A.U. after 12 cycles NFock= 12 Conv=0.49D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.012378254 0.009668869 0.000126871 2 1 -0.003129845 -0.004613171 -0.000797143 3 1 -0.003062022 -0.004890009 0.000646354 4 5 -0.012488048 -0.000082205 0.000053202 5 1 0.003419906 -0.000967921 0.000127979 6 1 0.002881755 0.000884436 -0.000157262 ------------------------------------------------------------------- Cartesian Forces: Max 0.012488048 RMS 0.005216770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006179364 RMS 0.002970840 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.27D-03 DEPred=-6.18D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 5.0454D-01 7.2005D-01 Trust test= 1.18D+00 RLast= 2.40D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.46987 R2 -0.00703 0.46984 R3 0.01206 0.01212 0.24553 R4 -0.00414 -0.00415 0.00683 0.25941 R5 -0.00344 -0.00345 0.00683 -0.00205 0.26021 A1 0.01509 0.01509 -0.04236 0.00927 0.00633 A2 0.00250 0.00250 -0.00602 0.00151 0.00111 A3 0.00270 0.00271 -0.00668 0.00164 0.00119 A4 -0.00305 -0.00305 0.00785 -0.00186 -0.00132 A5 -0.00130 -0.00130 0.00717 -0.00088 -0.00032 A6 0.00435 0.00435 -0.01503 0.00273 0.00164 D1 0.00251 0.00251 -0.00865 0.00158 0.00095 D2 0.00257 0.00256 -0.00883 0.00161 0.00097 D3 -0.00232 -0.00232 0.00800 -0.00146 -0.00087 D4 -0.00227 -0.00226 0.00782 -0.00142 -0.00085 A1 A2 A3 A4 A5 A1 0.14714 A2 -0.00331 0.15933 A3 -0.00340 -0.00071 0.15926 A4 0.00344 0.00076 0.00079 0.15917 A5 -0.00308 -0.00015 -0.00022 0.00037 0.16152 A6 -0.00036 -0.00060 -0.00057 0.00046 -0.00189 D1 -0.00024 -0.00035 -0.00033 0.00027 -0.00108 D2 -0.00025 -0.00036 -0.00034 0.00028 -0.00111 D3 0.00020 0.00032 0.00030 -0.00025 0.00101 D4 0.00019 0.00032 0.00030 -0.00024 0.00098 A6 D1 D2 D3 D4 A6 0.16143 D1 0.00081 0.00276 D2 0.00083 0.00047 0.00278 D3 -0.00076 -0.00043 -0.00044 0.00270 D4 -0.00074 -0.00042 -0.00043 0.00040 0.00269 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.05328 0.15361 0.16000 Eigenvalues --- 0.16000 0.16128 0.24573 0.26178 0.26377 Eigenvalues --- 0.46470 0.47688 RFO step: Lambda=-4.08776136D-04 EMin= 2.29930198D-03 Quartic linear search produced a step of 0.17939. Iteration 1 RMS(Cart)= 0.02594670 RMS(Int)= 0.00071485 Iteration 2 RMS(Cart)= 0.00061377 RMS(Int)= 0.00013190 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00013190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92300 0.00401 0.00597 0.00445 0.01042 1.93341 R2 1.92299 0.00403 0.00597 0.00448 0.01045 1.93344 R3 2.80459 -0.00618 -0.03250 0.00415 -0.02835 2.77624 R4 2.26720 0.00253 0.00670 0.00464 0.01134 2.27854 R5 2.25500 0.00222 0.00451 0.00543 0.00994 2.26494 A1 1.83503 -0.00412 -0.01356 -0.03361 -0.04753 1.78750 A2 1.88978 0.00175 -0.00374 0.00849 0.00461 1.89439 A3 1.88940 0.00159 -0.00381 0.00740 0.00345 1.89285 A4 2.11556 0.00224 0.00380 0.01212 0.01588 2.13144 A5 2.07150 0.00118 -0.00411 0.01337 0.00922 2.08072 A6 2.09612 -0.00342 0.00031 -0.02548 -0.02521 2.07092 D1 -0.99643 0.00144 0.00949 -0.02261 -0.01327 -1.00970 D2 2.14602 0.00141 0.00964 -0.03966 -0.03017 2.11585 D3 0.98431 -0.00169 -0.01090 -0.05384 -0.06459 0.91972 D4 -2.15643 -0.00172 -0.01075 -0.07089 -0.08149 -2.23792 Item Value Threshold Converged? Maximum Force 0.006179 0.000450 NO RMS Force 0.002971 0.000300 NO Maximum Displacement 0.057206 0.001800 NO RMS Displacement 0.025961 0.001200 NO Predicted change in Energy=-4.831814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.072961 0.005128 0.007960 2 1 0 -0.418011 -0.511547 -0.804911 3 1 0 -0.414976 -0.560034 0.789255 4 5 0 1.395277 -0.045695 0.004993 5 1 0 2.000735 -1.088317 0.018866 6 1 0 2.016057 0.979019 -0.028503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.023119 0.000000 3 H 1.023134 1.594906 0.000000 4 B 1.469120 2.039847 2.038781 0.000000 5 H 2.344346 2.619466 2.590027 1.205750 0.000000 6 H 2.305166 2.957919 2.991209 1.198552 2.067935 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.667166 -0.141776 -0.011474 2 1 0 -1.049178 0.299845 0.828650 3 1 0 -1.052572 0.439407 -0.760135 4 5 0 0.792938 0.020444 -0.001722 5 1 0 1.317195 1.105226 0.045551 6 1 0 1.490025 -0.954261 -0.025135 --------------------------------------------------------------------- Rotational constants (GHZ): 128.3103125 24.4383691 22.9078618 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.3816953093 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.40D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ep1612\Chemistry\Year 3\Computational Lab\Day 4\EP_NH3BH3_631G_dp_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999671 -0.025646 -0.000190 -0.000904 Ang= -2.94 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -81.9968468965 A.U. after 11 cycles NFock= 11 Conv=0.82D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000132825 0.002251019 0.001836435 2 1 -0.000587624 0.000259213 -0.000708494 3 1 -0.000165965 -0.002118460 -0.000572374 4 5 -0.000871875 -0.000401006 -0.001745780 5 1 0.001012241 0.000291948 0.001832291 6 1 0.000746049 -0.000282713 -0.000642079 ------------------------------------------------------------------- Cartesian Forces: Max 0.002251019 RMS 0.001147446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002173849 RMS 0.000953266 Search for a local minimum. Step number 3 out of a maximum of 25 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 DE= -5.87D-04 DEPred=-4.83D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 8.4853D-01 3.8433D-01 Trust test= 1.22D+00 RLast= 1.28D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.47276 R2 -0.00521 0.47063 R3 -0.01181 -0.00927 0.32689 R4 -0.00081 -0.00153 -0.01129 0.26248 R5 -0.00039 -0.00102 -0.00934 0.00072 0.26270 A1 0.02080 0.02176 -0.03366 0.01132 0.00802 A2 0.00442 0.00411 -0.01505 0.00315 0.00255 A3 0.01217 0.01157 -0.03288 0.00827 0.00699 A4 -0.00563 -0.00599 0.00524 -0.00289 -0.00218 A5 -0.00376 -0.00390 0.00804 -0.00215 -0.00144 A6 0.00938 0.00989 -0.01318 0.00502 0.00360 D1 0.02036 0.01950 -0.05236 0.01364 0.01151 D2 0.01244 0.01193 -0.03361 0.00834 0.00687 D3 0.00357 0.00344 -0.00371 0.00230 0.00239 D4 -0.00434 -0.00412 0.01504 -0.00300 -0.00226 A1 A2 A3 A4 A5 A1 0.13140 A2 -0.00278 0.16010 A3 -0.00968 0.00227 0.16636 A4 0.00990 0.00046 0.00308 0.15652 A5 0.00149 -0.00071 0.00028 -0.00146 0.16029 A6 -0.01141 0.00025 -0.00340 0.00494 0.00117 D1 -0.01488 0.00506 0.01082 0.00577 0.00091 D2 -0.00807 0.00268 0.00612 0.00320 -0.00009 D3 -0.00593 0.00193 0.00272 0.00213 0.00210 D4 0.00087 -0.00045 -0.00198 -0.00044 0.00110 A6 D1 D2 D3 D4 A6 0.15386 D1 -0.00674 0.01910 D2 -0.00314 0.01007 0.00840 D3 -0.00426 0.00247 0.00136 0.00277 D4 -0.00066 -0.00426 -0.00261 -0.00063 0.00332 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00112 0.00245 0.06194 0.14665 0.15998 Eigenvalues --- 0.16061 0.16729 0.26025 0.26195 0.33787 Eigenvalues --- 0.47096 0.47722 RFO step: Lambda=-2.28110677D-03 EMin= 1.12203030D-03 Quartic linear search produced a step of 0.59272. Iteration 1 RMS(Cart)= 0.09178799 RMS(Int)= 0.12018123 Iteration 2 RMS(Cart)= 0.06361534 RMS(Int)= 0.04316736 Iteration 3 RMS(Cart)= 0.03193831 RMS(Int)= 0.00475530 Iteration 4 RMS(Cart)= 0.00113346 RMS(Int)= 0.00462324 Iteration 5 RMS(Cart)= 0.00000235 RMS(Int)= 0.00462324 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00462324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93341 0.00063 0.00618 0.02604 0.03221 1.96563 R2 1.93344 0.00079 0.00619 0.02650 0.03269 1.96614 R3 2.77624 0.00090 -0.01681 -0.07265 -0.08946 2.68678 R4 2.27854 0.00028 0.00672 0.02778 0.03450 2.31304 R5 2.26494 0.00016 0.00589 0.02307 0.02896 2.29390 A1 1.78750 -0.00065 -0.02817 -0.10812 -0.13681 1.65069 A2 1.89439 0.00053 0.00273 0.00920 0.01174 1.90613 A3 1.89285 -0.00059 0.00204 -0.00145 0.00040 1.89325 A4 2.13144 0.00095 0.00941 0.04142 0.04070 2.17214 A5 2.08072 0.00041 0.00546 0.01950 0.01479 2.09551 A6 2.07092 -0.00134 -0.01494 -0.05698 -0.08238 1.98854 D1 -1.00970 -0.00139 -0.00787 -0.43197 -0.43900 -1.44870 D2 2.11585 -0.00024 -0.01788 -0.14087 -0.16005 1.95580 D3 0.91972 -0.00217 -0.03828 -0.55362 -0.59061 0.32911 D4 -2.23792 -0.00102 -0.04830 -0.26252 -0.31165 -2.54957 Item Value Threshold Converged? Maximum Force 0.002174 0.000450 NO RMS Force 0.000953 0.000300 NO Maximum Displacement 0.350013 0.001800 NO RMS Displacement 0.178736 0.001200 NO Predicted change in Energy=-2.031471D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.048038 0.032281 0.073919 2 1 0 -0.489199 -0.354286 -0.785085 3 1 0 -0.375186 -0.739751 0.689909 4 5 0 1.365939 -0.055532 -0.046185 5 1 0 2.021205 -1.058621 0.204085 6 1 0 2.031401 0.954464 -0.148983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.040165 0.000000 3 H 1.040434 1.528786 0.000000 4 B 1.421783 2.019099 2.010350 0.000000 5 H 2.342814 2.788668 2.465845 1.224008 0.000000 6 H 2.285645 2.910477 3.060354 1.213878 2.043837 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.645715 -0.132448 -0.087834 2 1 0 -1.088589 -0.069865 0.851256 3 1 0 -1.039494 0.769409 -0.425615 4 5 0 0.762025 0.013345 0.048098 5 1 0 1.342546 1.088082 0.126405 6 1 0 1.495416 -0.927216 -0.177696 --------------------------------------------------------------------- Rotational constants (GHZ): 128.7230494 25.6515623 23.5142950 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.6820625304 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.32D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ep1612\Chemistry\Year 3\Computational Lab\Day 4\EP_NH3BH3_631G_dp_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990233 -0.139367 0.003827 0.000114 Ang= -16.03 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -81.9986741909 A.U. after 14 cycles NFock= 14 Conv=0.11D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.035936580 -0.032704225 -0.004940321 2 1 0.002571927 0.021411653 0.000547617 3 1 0.008267339 0.007871699 -0.001282601 4 5 0.038086686 0.004065779 0.020173103 5 1 -0.007476202 0.003619440 -0.000870311 6 1 -0.005513169 -0.004264346 -0.013627487 ------------------------------------------------------------------- Cartesian Forces: Max 0.038086686 RMS 0.016932647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024268757 RMS 0.010467048 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.83D-03 DEPred=-2.03D-03 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 8.39D-01 DXNew= 8.4853D-01 2.5170D+00 Trust test= 8.99D-01 RLast= 8.39D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.50591 R2 0.02737 0.50262 R3 -0.08972 -0.08629 0.50364 R4 0.02361 0.02251 -0.06812 0.28042 R5 0.01799 0.01709 -0.05198 0.01421 0.27285 A1 -0.01614 -0.01457 0.05310 -0.01589 -0.01246 A2 -0.02020 -0.02024 0.04067 -0.01480 -0.01091 A3 0.03122 0.03047 -0.07500 0.02207 0.01733 A4 0.01307 0.01255 -0.03638 0.01069 0.00799 A5 -0.00755 -0.00744 0.01954 -0.00516 -0.00376 A6 -0.01163 -0.01035 0.04222 -0.01098 -0.00857 D1 0.03739 0.03637 -0.09047 0.02602 0.02079 D2 0.07747 0.07604 -0.18376 0.05601 0.04269 D3 -0.02385 -0.02346 0.06147 -0.01796 -0.01288 D4 0.01624 0.01621 -0.03182 0.01202 0.00902 A1 A2 A3 A4 A5 A1 0.17259 A2 0.02464 0.17766 A3 -0.03087 -0.01098 0.17620 A4 -0.01092 -0.01264 0.01285 0.16622 A5 0.00574 0.00298 -0.00298 -0.00455 0.15966 A6 0.01208 0.01789 -0.01798 -0.00914 0.00110 D1 -0.03384 -0.00694 0.01980 0.01467 -0.00182 D2 -0.08053 -0.04471 0.04236 0.03890 -0.00862 D3 0.02464 0.02254 -0.01334 -0.01362 0.00493 D4 -0.02205 -0.01523 0.00921 0.01062 -0.00187 A6 D1 D2 D3 D4 A6 0.16147 D1 -0.01936 0.02727 D2 -0.04692 0.04267 0.13483 D3 0.01243 -0.01184 -0.05274 0.02537 D4 -0.01514 0.00586 0.03712 -0.01783 0.01574 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00008 0.03070 0.10382 0.14792 0.16063 Eigenvalues --- 0.16528 0.19393 0.26140 0.26195 0.42041 Eigenvalues --- 0.47686 0.82259 RFO step: Lambda=-4.64859017D-03 EMin= 7.98537991D-05 Quartic linear search produced a step of -0.05680. Iteration 1 RMS(Cart)= 0.09393628 RMS(Int)= 0.06492905 Iteration 2 RMS(Cart)= 0.05618792 RMS(Int)= 0.00248874 Iteration 3 RMS(Cart)= 0.00239798 RMS(Int)= 0.00021250 Iteration 4 RMS(Cart)= 0.00000407 RMS(Int)= 0.00021249 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96563 -0.00950 -0.00183 0.02385 0.02202 1.98765 R2 1.96614 -0.00920 -0.00186 0.02446 0.02261 1.98874 R3 2.68678 0.02427 0.00508 -0.05901 -0.05393 2.63285 R4 2.31304 -0.00715 -0.00196 0.02472 0.02276 2.33580 R5 2.29390 -0.00542 -0.00164 0.02079 0.01914 2.31304 A1 1.65069 0.01064 0.00777 -0.09382 -0.08602 1.56467 A2 1.90613 0.00791 -0.00067 0.01893 0.01828 1.92440 A3 1.89325 -0.00623 -0.00002 -0.00277 -0.00278 1.89047 A4 2.17214 -0.00461 -0.00231 0.03785 0.03601 2.20815 A5 2.09551 0.00175 -0.00084 0.01979 0.01942 2.11493 A6 1.98854 0.00550 0.00468 -0.05740 -0.05224 1.93630 D1 -1.44870 -0.00646 0.02493 -0.29373 -0.26882 -1.71753 D2 1.95580 -0.01993 0.00909 -0.28651 -0.27736 1.67844 D3 0.32911 0.00626 0.03354 -0.39376 -0.36027 -0.03116 D4 -2.54957 -0.00721 0.01770 -0.38654 -0.36881 -2.91837 Item Value Threshold Converged? Maximum Force 0.024269 0.000450 NO RMS Force 0.010467 0.000300 NO Maximum Displacement 0.251753 0.001800 NO RMS Displacement 0.146561 0.001200 NO Predicted change in Energy=-3.173694D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.032030 0.031284 0.142309 2 1 0 -0.520540 -0.221565 -0.754209 3 1 0 -0.379523 -0.862350 0.576135 4 5 0 1.348667 -0.066978 -0.016284 5 1 0 2.062048 -1.018053 0.321914 6 1 0 2.027499 0.916216 -0.282205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.051817 0.000000 3 H 1.052397 1.483343 0.000000 4 B 1.393245 2.015531 1.992541 0.000000 5 H 2.349154 2.908985 2.459703 1.236055 0.000000 6 H 2.281441 2.830165 3.113486 1.224008 2.026708 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.633994 -0.107638 -0.126639 2 1 0 -1.103684 -0.282605 0.798075 3 1 0 -1.049502 0.859037 -0.147454 4 5 0 0.743291 0.011437 0.046683 5 1 0 1.386152 1.064052 0.127684 6 1 0 1.488535 -0.944203 -0.125246 --------------------------------------------------------------------- Rotational constants (GHZ): 129.8658599 26.3672473 23.7654299 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.8503477187 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.28D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ep1612\Chemistry\Year 3\Computational Lab\Day 4\EP_NH3BH3_631G_dp_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998220 -0.059577 0.001256 0.002457 Ang= -6.84 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.0018348732 A.U. after 13 cycles NFock= 13 Conv=0.17D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.057681880 -0.059435605 -0.016901219 2 1 0.007810713 0.034309387 0.006213667 3 1 0.011490960 0.017695890 0.008136867 4 5 0.063804877 0.008521255 0.013887227 5 1 -0.014382842 0.005793724 0.000118821 6 1 -0.011041827 -0.006884651 -0.011455364 ------------------------------------------------------------------- Cartesian Forces: Max 0.063804877 RMS 0.027699890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037220209 RMS 0.016127945 Search for a local minimum. Step number 5 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.16D-03 DEPred=-3.17D-03 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 6.57D-01 DXNew= 1.4270D+00 1.9717D+00 Trust test= 9.96D-01 RLast= 6.57D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.48837 R2 0.00779 0.48154 R3 -0.03019 -0.02424 0.32674 R4 0.00990 0.00734 -0.02238 0.26972 R5 0.00651 0.00469 -0.01545 0.00531 0.26556 A1 0.00284 0.00714 -0.01424 -0.00095 0.00025 A2 0.00463 0.00439 -0.02603 0.00405 0.00363 A3 -0.00082 0.00096 -0.00189 -0.00184 -0.00018 A4 0.00996 0.00795 -0.01937 0.00805 0.00532 A5 0.00718 0.00605 -0.01363 0.00581 0.00425 A6 -0.00097 0.00204 0.00323 -0.00256 -0.00132 D1 0.03648 0.03272 -0.07237 0.02483 0.01873 D2 0.02352 0.02186 -0.03510 0.01492 0.01071 D3 -0.00812 -0.00650 0.01149 -0.00577 -0.00291 D4 -0.02109 -0.01736 0.04877 -0.01569 -0.01093 A1 A2 A3 A4 A5 A1 0.15237 A2 -0.00427 0.15478 A3 0.00792 0.00949 0.16817 A4 -0.00829 -0.00374 -0.00196 0.16731 A5 -0.01215 -0.00612 0.00009 0.00237 0.15853 A6 0.00088 0.00083 0.00551 -0.00797 -0.00975 D1 -0.03460 0.00483 -0.00315 0.01836 0.00899 D2 -0.01813 0.00758 -0.00735 0.02049 0.01363 D3 0.00722 0.00266 0.01055 -0.00995 -0.00600 D4 0.02368 0.00541 0.00636 -0.00781 -0.00135 A6 D1 D2 D3 D4 A6 0.15532 D1 -0.02051 0.03622 D2 -0.01025 0.01927 0.01611 D3 0.00249 -0.00899 -0.00903 0.01173 D4 0.01274 -0.02363 -0.01450 0.00939 0.02082 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00145 0.00431 0.10603 0.15086 0.16038 Eigenvalues --- 0.16598 0.18201 0.26194 0.26244 0.34928 Eigenvalues --- 0.47657 0.51776 RFO step: Lambda=-2.69680639D-02 EMin= 1.45188616D-03 Quartic linear search produced a step of 0.15999. Iteration 1 RMS(Cart)= 0.07195772 RMS(Int)= 0.11933991 Iteration 2 RMS(Cart)= 0.05650810 RMS(Int)= 0.04831017 Iteration 3 RMS(Cart)= 0.03399408 RMS(Int)= 0.02229558 Iteration 4 RMS(Cart)= 0.00146979 RMS(Int)= 0.02223586 Iteration 5 RMS(Cart)= 0.00003999 RMS(Int)= 0.02223581 Iteration 6 RMS(Cart)= 0.00000165 RMS(Int)= 0.02223581 Iteration 7 RMS(Cart)= 0.00000007 RMS(Int)= 0.02223581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98765 -0.01717 0.00352 -0.02095 -0.01743 1.97021 R2 1.98874 -0.01547 0.00362 -0.01954 -0.01593 1.97281 R3 2.63285 0.03722 -0.00863 0.12400 0.11538 2.74823 R4 2.33580 -0.01273 0.00364 -0.03013 -0.02649 2.30932 R5 2.31304 -0.00917 0.00306 -0.02350 -0.02044 2.29261 A1 1.56467 0.02046 -0.01376 0.13645 0.12118 1.68586 A2 1.92440 0.00963 0.00292 0.10984 0.11221 2.03661 A3 1.89047 -0.00170 -0.00044 -0.03858 -0.03978 1.85069 A4 2.20815 -0.00932 0.00576 0.01096 -0.03132 2.17682 A5 2.11493 -0.00056 0.00311 0.05250 0.00736 2.12230 A6 1.93630 0.01163 -0.00836 0.05596 -0.00327 1.93303 D1 -1.71753 -0.01469 -0.04301 0.07007 0.01956 -1.69797 D2 1.67844 -0.02559 -0.04438 -0.56615 -0.60427 1.07417 D3 -0.03116 0.01136 -0.05764 0.24980 0.18590 0.15474 D4 -2.91837 0.00046 -0.05901 -0.38642 -0.43792 2.92689 Item Value Threshold Converged? Maximum Force 0.037220 0.000450 NO RMS Force 0.016128 0.000300 NO Maximum Displacement 0.310921 0.001800 NO RMS Displacement 0.146532 0.001200 NO Predicted change in Energy=-2.051270D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.071365 -0.015132 0.155923 2 1 0 -0.544445 -0.096829 -0.769560 3 1 0 -0.356800 -0.951198 0.519483 4 5 0 1.382913 -0.013502 0.148248 5 1 0 2.081213 -0.994131 0.358293 6 1 0 2.014605 0.849346 -0.424727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.042593 0.000000 3 H 1.043968 1.557816 0.000000 4 B 1.454299 2.136359 2.010894 0.000000 5 H 2.373390 2.995210 2.443712 1.222037 0.000000 6 H 2.331469 2.750072 3.123629 1.213194 2.003987 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.664398 -0.069787 -0.117974 2 1 0 -1.148961 -0.499555 0.699032 3 1 0 -1.016148 0.901708 0.031488 4 5 0 0.785864 0.012811 -0.047937 5 1 0 1.410651 1.003847 0.299715 6 1 0 1.475921 -0.981543 0.035269 --------------------------------------------------------------------- Rotational constants (GHZ): 130.5685121 24.8659889 22.2830741 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2453205637 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.39D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ep1612\Chemistry\Year 3\Computational Lab\Day 4\EP_NH3BH3_631G_dp_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998356 -0.056901 0.000317 0.006885 Ang= -6.57 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.0123300622 A.U. after 13 cycles NFock= 13 Conv=0.24D-09 -V/T= 2.0116 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.004859247 -0.051662737 -0.006563218 2 1 0.011746788 0.027158276 0.012726406 3 1 0.002516123 0.017660562 0.004943505 4 5 0.001483806 -0.003370154 -0.036080012 5 1 -0.010924756 0.007468945 0.018786722 6 1 -0.009681208 0.002745108 0.006186598 ------------------------------------------------------------------- Cartesian Forces: Max 0.051662737 RMS 0.018407200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027930219 RMS 0.013341230 Search for a local minimum. Step number 6 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.05D-02 DEPred=-2.05D-02 R= 5.12D-01 TightC=F SS= 1.41D+00 RLast= 7.98D-01 DXNew= 2.4000D+00 2.3939D+00 Trust test= 5.12D-01 RLast= 7.98D-01 DXMaxT set to 2.39D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.46166 R2 -0.01647 0.45965 R3 0.02734 0.02400 0.31652 R4 -0.00950 -0.00995 0.01011 0.25640 R5 -0.00745 -0.00771 0.00703 -0.00421 0.25878 A1 0.02945 0.03075 -0.05582 0.01708 0.01311 A2 0.01561 0.01353 -0.02600 0.01009 0.00779 A3 -0.00329 -0.00047 -0.01947 -0.00176 0.00005 A4 -0.02047 -0.01918 0.03184 -0.01288 -0.00962 A5 -0.01031 -0.01004 0.02991 -0.00737 -0.00528 A6 0.00010 0.00315 -0.00289 -0.00147 -0.00050 D1 0.01169 0.00942 0.00346 0.00500 0.00428 D2 0.00482 0.00625 -0.03373 0.00452 0.00354 D3 0.00210 0.00157 0.02395 -0.00117 0.00013 D4 -0.00477 -0.00160 -0.01324 -0.00165 -0.00061 A1 A2 A3 A4 A5 A1 0.12804 A2 -0.01193 0.15520 A3 0.00722 0.00573 0.17255 A4 0.02004 0.00579 -0.00189 0.13446 A5 0.00609 0.00229 -0.00271 -0.01830 0.14738 A6 -0.00072 -0.00040 0.00637 -0.00627 -0.00924 D1 -0.00680 0.01970 -0.00997 -0.01271 -0.00609 D2 -0.00489 0.00717 -0.00124 0.00410 -0.00062 D3 0.00181 0.00564 0.00456 -0.00265 0.00247 D4 0.00371 -0.00690 0.01328 0.01416 0.00795 A6 D1 D2 D3 D4 A6 0.15540 D1 -0.02026 0.01763 D2 -0.00820 -0.00575 0.01633 D3 0.00092 0.00729 -0.01367 0.01826 D4 0.01298 -0.01379 0.00612 -0.00500 0.01720 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.04494 0.05532 0.13639 0.15984 Eigenvalues --- 0.16496 0.17067 0.25362 0.26197 0.32182 Eigenvalues --- 0.45747 0.47736 RFO step: Lambda=-2.12877807D-02 EMin= 2.44036302D-03 Quartic linear search produced a step of -0.16280. Iteration 1 RMS(Cart)= 0.07813168 RMS(Int)= 0.06049293 Iteration 2 RMS(Cart)= 0.04855378 RMS(Int)= 0.00527987 Iteration 3 RMS(Cart)= 0.00255313 RMS(Int)= 0.00445833 Iteration 4 RMS(Cart)= 0.00000431 RMS(Int)= 0.00445833 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00445833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.97021 -0.01876 0.00284 -0.04186 -0.03902 1.93119 R2 1.97281 -0.01480 0.00259 -0.03702 -0.03443 1.93839 R3 2.74823 -0.01906 -0.01878 0.01311 -0.00567 2.74255 R4 2.30932 -0.00901 0.00431 -0.04169 -0.03738 2.27194 R5 2.29261 -0.00601 0.00333 -0.02785 -0.02452 2.26808 A1 1.68586 0.01378 -0.01973 0.17701 0.14625 1.83211 A2 2.03661 -0.00216 -0.01827 0.11371 0.08949 2.12610 A3 1.85069 0.01018 0.00648 0.03325 0.03246 1.88315 A4 2.17682 -0.00360 0.00510 -0.03293 -0.03078 2.14604 A5 2.12230 -0.00468 -0.00120 0.01080 0.00665 2.12895 A6 1.93303 0.01369 0.00053 0.07598 0.07355 2.00659 D1 -1.69797 -0.02793 -0.00318 -0.47345 -0.48064 -2.17862 D2 1.07417 -0.00627 0.09837 -0.26955 -0.17504 0.89913 D3 0.15474 -0.00612 -0.03026 -0.18950 -0.21590 -0.06115 D4 2.92689 0.01553 0.07129 0.01440 0.08971 3.01659 Item Value Threshold Converged? Maximum Force 0.027930 0.000450 NO RMS Force 0.013341 0.000300 NO Maximum Displacement 0.249922 0.001800 NO RMS Displacement 0.123118 0.001200 NO Predicted change in Energy=-1.553454D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.046565 -0.089706 0.115348 2 1 0 -0.615601 0.035424 -0.724241 3 1 0 -0.329845 -0.999839 0.494262 4 5 0 1.403628 -0.057947 0.068514 5 1 0 2.091230 -0.951996 0.484813 6 1 0 2.003273 0.842617 -0.451037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.021944 0.000000 3 H 1.025751 1.624246 0.000000 4 B 1.451297 2.171282 2.018254 0.000000 5 H 2.334570 3.124699 2.421566 1.202258 0.000000 6 H 2.322037 2.754034 3.119563 1.200218 2.025879 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.655939 -0.037611 -0.102058 2 1 0 -1.223267 -0.643325 0.494280 3 1 0 -1.007141 0.910218 0.072417 4 5 0 0.791397 -0.002610 -0.000775 5 1 0 1.409588 1.011239 0.187301 6 1 0 1.455408 -1.001806 -0.035717 --------------------------------------------------------------------- Rotational constants (GHZ): 136.0381664 25.2629122 22.0597083 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.4512130392 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.40D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ep1612\Chemistry\Year 3\Computational Lab\Day 4\EP_NH3BH3_631G_dp_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999558 -0.029169 0.003890 0.004220 Ang= -3.41 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.0300876415 A.U. after 12 cycles NFock= 12 Conv=0.53D-09 -V/T= 2.0112 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.024250762 -0.035212701 -0.003660860 2 1 0.006355549 0.016782178 0.007367526 3 1 -0.003616207 0.008427777 0.000678737 4 5 -0.013500086 0.007247458 -0.011876092 5 1 -0.007417408 0.001930470 0.009975230 6 1 -0.006072611 0.000824818 -0.002484541 ------------------------------------------------------------------- Cartesian Forces: Max 0.035212701 RMS 0.012649363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026609229 RMS 0.010300661 Search for a local minimum. Step number 7 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.78D-02 DEPred=-1.55D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.98D-01 DXNew= 4.0261D+00 1.7948D+00 Trust test= 1.14D+00 RLast= 5.98D-01 DXMaxT set to 2.39D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45042 R2 -0.02569 0.45210 R3 -0.00648 -0.00249 0.29738 R4 -0.01266 -0.01266 -0.00666 0.25614 R5 -0.00943 -0.00942 -0.00433 -0.00429 0.25878 A1 0.04258 0.04142 -0.02273 0.02134 0.01584 A2 0.01131 0.01018 -0.02746 0.00788 0.00629 A3 0.01841 0.01657 -0.00410 0.00873 0.00714 A4 -0.01376 -0.01378 0.04525 -0.01039 -0.00799 A5 -0.00066 -0.00245 0.03718 -0.00274 -0.00216 A6 0.02845 0.02565 0.03189 0.01095 0.00779 D1 0.00898 0.00693 -0.02209 0.00577 0.00493 D2 0.00365 0.00543 -0.02820 0.00340 0.00275 D3 0.00146 0.00092 0.01382 -0.00063 0.00055 D4 -0.00387 -0.00058 0.00771 -0.00299 -0.00164 A1 A2 A3 A4 A5 A1 0.11321 A2 -0.00780 0.15515 A3 -0.01426 0.00710 0.16083 A4 0.01273 0.00742 -0.01074 0.13101 A5 -0.00350 0.00296 -0.00819 -0.02227 0.14483 A6 -0.02990 0.00343 -0.01783 -0.01904 -0.02027 D1 -0.00229 0.01625 0.00578 -0.00967 0.00082 D2 -0.00423 0.00798 -0.00445 0.00405 -0.00200 D3 0.00319 0.00426 0.01075 -0.00160 0.00519 D4 0.00125 -0.00402 0.00051 0.01213 0.00237 A6 D1 D2 D3 D4 A6 0.11480 D1 -0.00279 0.02064 D2 -0.01078 -0.00794 0.01720 D3 0.00755 0.00887 -0.01463 0.01904 D4 -0.00044 -0.01742 0.00821 -0.00676 0.02117 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00201 0.03719 0.04930 0.12528 0.14794 Eigenvalues --- 0.16086 0.17134 0.25368 0.26196 0.30379 Eigenvalues --- 0.43580 0.47703 RFO step: Lambda=-1.43395642D-02 EMin= 2.01082470D-03 Quartic linear search produced a step of 1.09106. Iteration 1 RMS(Cart)= 0.10483455 RMS(Int)= 0.17915551 Iteration 2 RMS(Cart)= 0.07761923 RMS(Int)= 0.08753623 Iteration 3 RMS(Cart)= 0.05784262 RMS(Int)= 0.02392524 Iteration 4 RMS(Cart)= 0.00890876 RMS(Int)= 0.02126816 Iteration 5 RMS(Cart)= 0.00021264 RMS(Int)= 0.02126684 Iteration 6 RMS(Cart)= 0.00000750 RMS(Int)= 0.02126684 Iteration 7 RMS(Cart)= 0.00000034 RMS(Int)= 0.02126684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93119 -0.00754 -0.04257 0.00854 -0.03403 1.89716 R2 1.93839 -0.00623 -0.03756 0.00929 -0.02827 1.91012 R3 2.74255 -0.02661 -0.00619 -0.14903 -0.15522 2.58733 R4 2.27194 -0.00222 -0.04078 0.01822 -0.02256 2.24938 R5 2.26808 -0.00134 -0.02675 0.01510 -0.01166 2.25642 A1 1.83211 0.00388 0.15957 -0.00282 0.10945 1.94156 A2 2.12610 -0.00360 0.09764 0.00865 0.06635 2.19245 A3 1.88315 0.01349 0.03541 0.13660 0.13057 2.01372 A4 2.14604 -0.00691 -0.03358 -0.02814 -0.07810 2.06794 A5 2.12895 -0.00342 0.00726 -0.00162 -0.01072 2.11823 A6 2.00659 0.01066 0.08025 0.02165 0.08544 2.09203 D1 -2.17862 -0.01653 -0.52441 -0.25126 -0.78522 -2.96383 D2 0.89913 -0.00963 -0.19098 -0.41202 -0.61407 0.28506 D3 -0.06115 -0.00138 -0.23555 -0.12261 -0.34710 -0.40825 D4 3.01659 0.00551 0.09787 -0.28337 -0.17595 2.84064 Item Value Threshold Converged? Maximum Force 0.026609 0.000450 NO RMS Force 0.010301 0.000300 NO Maximum Displacement 0.415060 0.001800 NO RMS Displacement 0.227601 0.001200 NO Predicted change in Energy=-2.014278D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.037819 -0.208190 0.064248 2 1 0 -0.606242 0.255064 -0.550949 3 1 0 -0.315752 -1.110035 0.352968 4 5 0 1.401928 -0.099806 0.018976 5 1 0 2.052743 -0.841550 0.684647 6 1 0 1.935625 0.783070 -0.582231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.003935 0.000000 3 H 1.010790 1.662813 0.000000 4 B 1.369157 2.117426 2.020530 0.000000 5 H 2.201354 3.130409 2.406630 1.190321 0.000000 6 H 2.236559 2.596315 3.086607 1.194048 2.063514 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.607113 -0.005566 -0.061381 2 1 0 -1.204857 -0.792023 0.117711 3 1 0 -1.055741 0.862117 0.198534 4 5 0 0.759513 -0.007457 0.021801 5 1 0 1.333233 1.033852 -0.036366 6 1 0 1.379595 -1.027697 0.040782 --------------------------------------------------------------------- Rotational constants (GHZ): 139.2990846 28.2076929 23.6869408 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.5574852551 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.21D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ep1612\Chemistry\Year 3\Computational Lab\Day 4\EP_NH3BH3_631G_dp_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999791 -0.019809 0.002979 -0.004104 Ang= -2.34 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.0437551090 A.U. after 13 cycles NFock= 13 Conv=0.30D-09 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.017059984 -0.020585063 -0.005502679 2 1 -0.001216472 0.007283503 -0.002683626 3 1 -0.006388297 0.002972226 0.007168689 4 5 0.024121102 0.013626234 0.003280956 5 1 0.001428935 -0.004782085 -0.000879620 6 1 -0.000885285 0.001485185 -0.001383720 ------------------------------------------------------------------- Cartesian Forces: Max 0.024121102 RMS 0.009765835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025357843 RMS 0.008199694 Search for a local minimum. Step number 8 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.37D-02 DEPred=-2.01D-02 R= 6.79D-01 TightC=F SS= 1.41D+00 RLast= 1.10D+00 DXNew= 4.0261D+00 3.3119D+00 Trust test= 6.79D-01 RLast= 1.10D+00 DXMaxT set to 3.00D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.44692 R2 -0.03033 0.44715 R3 -0.00302 -0.00590 0.34697 R4 -0.01364 -0.01417 -0.00426 0.25591 R5 -0.01056 -0.01073 -0.00447 -0.00464 0.25845 A1 0.04922 0.04764 -0.01207 0.02367 0.01757 A2 0.00547 0.00555 -0.04241 0.00568 0.00490 A3 0.02888 0.02579 0.01660 0.01250 0.00977 A4 -0.02206 -0.02183 0.03380 -0.01325 -0.01020 A5 -0.00874 -0.00957 0.02125 -0.00565 -0.00419 A6 0.02914 0.02732 0.02615 0.01101 0.00813 D1 0.01028 0.00617 -0.00689 0.00658 0.00496 D2 0.00707 0.00782 -0.01728 0.00474 0.00351 D3 0.00353 0.00147 0.02634 0.00035 0.00087 D4 0.00032 0.00311 0.01594 -0.00149 -0.00059 A1 A2 A3 A4 A5 A1 0.10619 A2 -0.00344 0.15349 A3 -0.02406 0.01245 0.14766 A4 0.02210 0.00123 0.00259 0.11860 A5 0.00408 -0.00119 0.00200 -0.03258 0.13694 A6 -0.03286 0.00656 -0.02286 -0.01553 -0.01639 D1 0.00060 0.01198 0.01155 -0.01269 -0.00361 D2 -0.00608 0.00811 -0.00633 0.00688 -0.00054 D3 0.00400 0.00202 0.01309 -0.00209 0.00340 D4 -0.00269 -0.00185 -0.00479 0.01749 0.00647 A6 D1 D2 D3 D4 A6 0.11515 D1 -0.00462 0.02529 D2 -0.01282 -0.00477 0.01771 D3 0.00575 0.01263 -0.01273 0.02182 D4 -0.00245 -0.01513 0.00744 -0.00584 0.01903 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00588 0.02170 0.04485 0.09138 0.13934 Eigenvalues --- 0.16027 0.16908 0.25587 0.26199 0.35884 Eigenvalues --- 0.43226 0.47745 RFO step: Lambda=-5.73867718D-03 EMin= 5.87687184D-03 Quartic linear search produced a step of -0.07028. Iteration 1 RMS(Cart)= 0.06824364 RMS(Int)= 0.02389264 Iteration 2 RMS(Cart)= 0.01785292 RMS(Int)= 0.00429035 Iteration 3 RMS(Cart)= 0.00044402 RMS(Int)= 0.00426178 Iteration 4 RMS(Cart)= 0.00000096 RMS(Int)= 0.00426178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89716 0.00579 0.00239 -0.01011 -0.00772 1.88944 R2 1.91012 0.00163 0.00199 -0.01782 -0.01583 1.89428 R3 2.58733 0.02536 0.01091 0.02126 0.03217 2.61950 R4 2.24938 0.00327 0.00159 -0.00171 -0.00013 2.24925 R5 2.25642 0.00140 0.00082 -0.00586 -0.00504 2.25138 A1 1.94156 -0.00026 -0.00769 0.07295 0.05559 1.99716 A2 2.19245 -0.00681 -0.00466 -0.02465 -0.03864 2.15382 A3 2.01372 0.01175 -0.00918 0.10516 0.08664 2.10036 A4 2.06794 0.00056 0.00549 -0.03949 -0.03374 2.03421 A5 2.11823 -0.00202 0.00075 -0.02525 -0.02423 2.09400 A6 2.09203 0.00181 -0.00600 0.06247 0.05673 2.14876 D1 -2.96383 -0.00122 0.05519 -0.09373 -0.03963 -3.00347 D2 0.28506 -0.00510 0.04316 -0.07315 -0.03105 0.25401 D3 -0.40825 0.00863 0.02439 0.23729 0.26274 -0.14550 D4 2.84064 0.00474 0.01237 0.25788 0.27133 3.11197 Item Value Threshold Converged? Maximum Force 0.025358 0.000450 NO RMS Force 0.008200 0.000300 NO Maximum Displacement 0.173077 0.001800 NO RMS Displacement 0.083557 0.001200 NO Predicted change in Energy=-3.463696D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.048585 -0.264589 0.011933 2 1 0 -0.570255 0.246712 -0.584144 3 1 0 -0.363396 -1.069535 0.444557 4 5 0 1.425233 -0.102635 0.001739 5 1 0 2.056363 -0.872509 0.654174 6 1 0 1.909592 0.841109 -0.540599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 0.999850 0.000000 3 H 1.002412 1.683307 0.000000 4 B 1.386179 2.108857 2.080907 0.000000 5 H 2.193903 3.112107 2.436799 1.190253 0.000000 6 H 2.234100 2.550460 3.128508 1.191380 2.094161 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.610148 -0.006483 -0.030011 2 1 0 -1.163071 -0.830066 0.095239 3 1 0 -1.122307 0.851983 0.044545 4 5 0 0.775073 -0.002173 0.021313 5 1 0 1.304913 1.063458 0.001263 6 1 0 1.376139 -1.029131 -0.037537 --------------------------------------------------------------------- Rotational constants (GHZ): 138.0535939 27.9075632 23.2726363 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.4087997365 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.23D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ep1612\Chemistry\Year 3\Computational Lab\Day 4\EP_NH3BH3_631G_dp_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.001370 0.000044 -0.007663 Ang= -0.89 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.0468613966 A.U. after 12 cycles NFock= 12 Conv=0.70D-09 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.005625262 -0.004821102 -0.004245118 2 1 -0.006922612 0.006121739 -0.002269230 3 1 -0.005706091 -0.003792998 0.002446036 4 5 0.001259245 0.004688549 0.008421029 5 1 0.004479424 -0.001417650 -0.000443567 6 1 0.001264771 -0.000778538 -0.003909150 ------------------------------------------------------------------- Cartesian Forces: Max 0.008421029 RMS 0.004413524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008767982 RMS 0.004356387 Search for a local minimum. Step number 9 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.11D-03 DEPred=-3.46D-03 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 4.04D-01 DXNew= 5.0454D+00 1.2134D+00 Trust test= 8.97D-01 RLast= 4.04D-01 DXMaxT set to 3.00D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.44341 R2 -0.02865 0.45125 R3 -0.03936 -0.02706 0.27341 R4 -0.01670 -0.01492 -0.01850 0.25425 R5 -0.01155 -0.01069 -0.01123 -0.00530 0.25821 A1 0.04767 0.04532 -0.00400 0.02371 0.01741 A2 0.01646 0.01318 -0.02980 0.00943 0.00683 A3 0.01276 0.01628 -0.01510 0.00624 0.00678 A4 -0.02327 -0.01872 0.00141 -0.01544 -0.01077 A5 -0.00958 -0.00942 0.01450 -0.00627 -0.00441 A6 0.02162 0.02245 0.01478 0.00828 0.00678 D1 0.01212 0.00732 -0.00380 0.00726 0.00530 D2 0.01146 0.00817 0.00885 0.00745 0.00452 D3 -0.00591 -0.00434 0.00971 -0.00321 -0.00086 D4 -0.00657 -0.00349 0.02236 -0.00302 -0.00164 A1 A2 A3 A4 A5 A1 0.10742 A2 -0.00664 0.15290 A3 -0.02040 0.01774 0.13401 A4 0.01999 0.01166 -0.01184 0.11948 A5 0.00387 0.00079 -0.00099 -0.03300 0.13675 A6 -0.03089 0.00788 -0.02770 -0.02248 -0.01776 D1 0.00014 0.01155 0.01287 -0.01101 -0.00327 D2 -0.00569 0.00082 0.00521 0.00966 0.00039 D3 0.00629 0.00447 0.00596 -0.01066 0.00166 D4 0.00046 -0.00627 -0.00170 0.01001 0.00532 A6 D1 D2 D3 D4 A6 0.11364 D1 -0.00418 0.02517 D2 -0.00766 -0.00605 0.01346 D3 0.00335 0.01330 -0.00611 0.01817 D4 -0.00013 -0.01562 0.01110 -0.00354 0.02548 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00742 0.01799 0.04462 0.09485 0.12387 Eigenvalues --- 0.16002 0.17016 0.24049 0.26189 0.28514 Eigenvalues --- 0.44246 0.47653 RFO step: Lambda=-5.97509202D-03 EMin= 7.41584065D-03 Quartic linear search produced a step of 0.10269. Iteration 1 RMS(Cart)= 0.09418910 RMS(Int)= 0.06504552 Iteration 2 RMS(Cart)= 0.04261665 RMS(Int)= 0.01139132 Iteration 3 RMS(Cart)= 0.00297308 RMS(Int)= 0.01094540 Iteration 4 RMS(Cart)= 0.00001378 RMS(Int)= 0.01094537 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.01094537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88944 0.00877 -0.00079 0.06059 0.05980 1.94924 R2 1.89428 0.00645 -0.00163 0.04674 0.04511 1.93940 R3 2.61950 0.00722 0.00330 0.06467 0.06798 2.68748 R4 2.24925 0.00305 -0.00001 0.05329 0.05328 2.30253 R5 2.25138 0.00168 -0.00052 0.03345 0.03293 2.28431 A1 1.99716 -0.00284 0.00571 -0.05484 -0.07243 1.92473 A2 2.15382 0.00024 -0.00397 0.05622 0.02907 2.18288 A3 2.10036 0.00356 0.00890 0.08489 0.07060 2.17096 A4 2.03421 0.00480 -0.00346 0.09936 0.08827 2.12248 A5 2.09400 -0.00162 -0.00249 0.00474 -0.00538 2.08862 A6 2.14876 -0.00257 0.00583 -0.07951 -0.08135 2.06741 D1 -3.00347 -0.00020 -0.00407 -0.23770 -0.24116 3.03855 D2 0.25401 -0.00571 -0.00319 -0.46059 -0.46249 -0.20848 D3 -0.14550 0.00352 0.02698 0.12995 0.15564 0.01013 D4 3.11197 -0.00199 0.02786 -0.09294 -0.06569 3.04628 Item Value Threshold Converged? Maximum Force 0.008768 0.000450 NO RMS Force 0.004356 0.000300 NO Maximum Displacement 0.201091 0.001800 NO RMS Displacement 0.116554 0.001200 NO Predicted change in Energy=-4.507359D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.040861 -0.321639 -0.055077 2 1 0 -0.632964 0.311132 -0.512834 3 1 0 -0.452317 -1.100988 0.395090 4 5 0 1.439185 -0.086173 0.053364 5 1 0 2.162776 -0.823654 0.699238 6 1 0 1.948580 0.799874 -0.592121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.031495 0.000000 3 H 1.026284 1.688503 0.000000 4 B 1.422151 2.184544 2.173569 0.000000 5 H 2.307278 3.251618 2.647287 1.218448 0.000000 6 H 2.277191 2.628598 3.217479 1.208807 2.085505 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.626109 0.002075 0.012257 2 1 0 -1.223515 -0.834383 -0.073916 3 1 0 -1.202716 0.850921 0.027861 4 5 0 0.795717 -0.002652 -0.017726 5 1 0 1.437942 1.032800 -0.016530 6 1 0 1.392468 -1.050598 0.065413 --------------------------------------------------------------------- Rotational constants (GHZ): 139.0560278 25.9493582 21.8977567 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.5404275477 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.36D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ep1612\Chemistry\Year 3\Computational Lab\Day 4\EP_NH3BH3_631G_dp_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000193 0.000257 0.006550 Ang= -0.75 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.0451698626 A.U. after 12 cycles NFock= 12 Conv=0.83D-09 -V/T= 2.0121 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000062351 0.003506839 0.004030046 2 1 0.016291527 -0.009450091 0.004046370 3 1 0.010186685 0.009895476 -0.002802761 4 5 -0.010280804 -0.007274490 -0.007167699 5 1 -0.010248794 0.003915794 -0.003747033 6 1 -0.005886263 -0.000593529 0.005641077 ------------------------------------------------------------------- Cartesian Forces: Max 0.016291527 RMS 0.007529207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027029775 RMS 0.010208844 Search for a local minimum. Step number 10 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 DE= 1.69D-03 DEPred=-4.51D-03 R=-3.75D-01 Trust test=-3.75D-01 RLast= 5.83D-01 DXMaxT set to 1.50D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.47794 R2 -0.00179 0.47202 R3 0.00628 0.00824 0.33340 R4 0.00378 0.00065 0.00801 0.26541 R5 0.00059 -0.00152 0.00439 0.00116 0.26192 A1 0.01975 0.02539 -0.03809 0.01208 0.01128 A2 0.01321 0.01160 -0.03260 0.01010 0.00763 A3 0.00296 0.01060 -0.02501 0.00577 0.00733 A4 -0.01180 -0.00963 0.01683 -0.00819 -0.00640 A5 -0.00604 -0.00722 0.01831 -0.00570 -0.00431 A6 0.00903 0.01281 -0.00162 0.00124 0.00267 D1 0.00783 0.00445 -0.00875 0.00598 0.00473 D2 -0.00363 -0.00339 -0.01082 -0.00103 -0.00043 D3 -0.00118 -0.00057 0.01611 -0.00015 0.00100 D4 -0.01264 -0.00841 0.01403 -0.00716 -0.00417 A1 A2 A3 A4 A5 A1 0.10531 A2 -0.01702 0.14636 A3 -0.03920 0.00459 0.10788 A4 0.00849 0.00941 -0.01750 0.12309 A5 0.00867 0.00449 0.00630 -0.03113 0.13474 A6 -0.02283 0.00794 -0.02643 -0.02686 -0.01839 D1 -0.00272 0.00862 0.00723 -0.01301 -0.00175 D2 0.00418 0.00101 0.00696 0.00443 -0.00043 D3 0.00117 0.00334 0.00322 -0.00920 0.00255 D4 0.00806 -0.00428 0.00294 0.00824 0.00386 A6 D1 D2 D3 D4 A6 0.11805 D1 -0.00316 0.02408 D2 -0.00236 -0.00477 0.01983 D3 0.00151 0.01238 -0.00829 0.01874 D4 0.00231 -0.01417 0.01401 -0.00423 0.02625 ITU= -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62565. Iteration 1 RMS(Cart)= 0.06342910 RMS(Int)= 0.02030836 Iteration 2 RMS(Cart)= 0.01200638 RMS(Int)= 0.00233203 Iteration 3 RMS(Cart)= 0.00026537 RMS(Int)= 0.00232030 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00232030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94924 -0.01824 -0.03741 0.00000 -0.03741 1.91183 R2 1.93940 -0.01364 -0.02822 0.00000 -0.02822 1.91117 R3 2.68748 -0.02703 -0.04253 0.00000 -0.04253 2.64495 R4 2.30253 -0.01044 -0.03334 0.00000 -0.03334 2.26920 R5 2.28431 -0.00593 -0.02060 0.00000 -0.02060 2.26371 A1 1.92473 0.00636 0.04532 0.00000 0.05023 1.97496 A2 2.18288 -0.00388 -0.01819 0.00000 -0.01331 2.16957 A3 2.17096 -0.00245 -0.04417 0.00000 -0.03930 2.13167 A4 2.12248 -0.00531 -0.05523 0.00000 -0.05351 2.06897 A5 2.08862 -0.00047 0.00337 0.00000 0.00508 2.09370 A6 2.06741 0.00619 0.05090 0.00000 0.05262 2.12003 D1 3.03855 -0.00008 0.15088 0.00000 0.15111 -3.09352 D2 -0.20848 0.00489 0.28936 0.00000 0.28964 0.08115 D3 0.01013 -0.00084 -0.09738 0.00000 -0.09765 -0.08752 D4 3.04628 0.00413 0.04110 0.00000 0.04087 3.08715 Item Value Threshold Converged? Maximum Force 0.027030 0.000450 NO RMS Force 0.010209 0.000300 NO Maximum Displacement 0.120011 0.001800 NO RMS Displacement 0.072375 0.001200 NO Predicted change in Energy=-8.563653D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.045448 -0.287448 -0.012164 2 1 0 -0.593845 0.273168 -0.560383 3 1 0 -0.399459 -1.081650 0.428433 4 5 0 1.431675 -0.097108 0.021785 5 1 0 2.099268 -0.855672 0.670506 6 1 0 1.923034 0.827263 -0.560518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011696 0.000000 3 H 1.011348 1.688513 0.000000 4 B 1.399645 2.139802 2.118428 0.000000 5 H 2.237654 3.168947 2.520576 1.200808 0.000000 6 H 2.251356 2.577150 3.164799 1.197904 2.092546 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.616191 -0.002278 -0.014160 2 1 0 -1.187260 -0.836071 0.032734 3 1 0 -1.154885 0.852125 0.037125 4 5 0 0.783299 -0.002422 0.006640 5 1 0 1.357401 1.052202 -0.004067 6 1 0 1.381586 -1.040200 0.000128 --------------------------------------------------------------------- Rotational constants (GHZ): 138.5410094 27.1454277 22.7086330 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.0710660207 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.28D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ep1612\Chemistry\Year 3\Computational Lab\Day 4\EP_NH3BH3_631G_dp_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000228 0.000128 0.002711 Ang= -0.31 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000066 -0.000124 -0.003841 Ang= 0.44 deg. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.0479594525 A.U. after 10 cycles NFock= 10 Conv=0.18D-09 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.004912378 -0.002129638 -0.002365243 2 1 0.002237665 0.000007231 0.001544338 3 1 0.000261616 0.002059893 0.000133945 4 5 -0.004611688 0.000123823 0.002657433 5 1 -0.001341325 0.000964812 -0.001818608 6 1 -0.001458646 -0.001026121 -0.000151866 ------------------------------------------------------------------- Cartesian Forces: Max 0.004912378 RMS 0.002154696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007315433 RMS 0.002330865 Search for a local minimum. Step number 11 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 11 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.48029 R2 -0.00098 0.47197 R3 0.01632 0.01455 0.35135 R4 0.00457 0.00091 0.01088 0.26533 R5 0.00062 -0.00165 0.00525 0.00090 0.26166 A1 0.01844 0.02420 -0.03773 0.01181 0.01117 A2 0.01087 0.00938 -0.03070 0.00947 0.00721 A3 0.00095 0.00856 -0.02457 0.00421 0.00619 A4 -0.01115 -0.00959 0.02160 -0.00770 -0.00625 A5 -0.00550 -0.00672 0.01806 -0.00554 -0.00421 A6 0.00889 0.01298 -0.00436 0.00105 0.00266 D1 0.00710 0.00380 -0.00853 0.00580 0.00463 D2 -0.00539 -0.00437 -0.01553 -0.00172 -0.00067 D3 0.00042 0.00043 0.01858 0.00015 0.00102 D4 -0.01207 -0.00773 0.01158 -0.00737 -0.00429 A1 A2 A3 A4 A5 A1 0.10638 A2 -0.01745 0.14368 A3 -0.03712 0.00385 0.10797 A4 0.00753 0.00781 -0.01819 0.12295 A5 0.00854 0.00492 0.00609 -0.03077 0.13472 A6 -0.02194 0.00926 -0.02538 -0.02667 -0.01871 D1 -0.00269 0.00802 0.00735 -0.01350 -0.00168 D2 0.00484 0.00158 0.00750 0.00382 -0.00062 D3 0.00167 0.00400 0.00349 -0.00832 0.00240 D4 0.00920 -0.00244 0.00363 0.00899 0.00346 A6 D1 D2 D3 D4 A6 0.11789 D1 -0.00277 0.02396 D2 -0.00201 -0.00453 0.02081 D3 0.00105 0.01254 -0.00901 0.01906 D4 0.00181 -0.01364 0.01403 -0.00479 0.02518 ITU= 0 -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01283 0.01906 0.04815 0.11140 0.12980 Eigenvalues --- 0.16108 0.16871 0.26169 0.26561 0.35370 Eigenvalues --- 0.47449 0.48422 RFO step: Lambda=-6.78523621D-04 EMin= 1.28295074D-02 Quartic linear search produced a step of -0.00215. Iteration 1 RMS(Cart)= 0.02708163 RMS(Int)= 0.00206232 Iteration 2 RMS(Cart)= 0.00146637 RMS(Int)= 0.00146512 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00146512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91183 -0.00225 -0.00005 -0.00251 -0.00256 1.90927 R2 1.91117 -0.00167 -0.00004 -0.00281 -0.00284 1.90833 R3 2.64495 -0.00732 -0.00005 -0.03233 -0.03238 2.61257 R4 2.26920 -0.00234 -0.00004 -0.00556 -0.00560 2.26360 R5 2.26371 -0.00132 -0.00003 -0.00368 -0.00371 2.26000 A1 1.97496 0.00056 0.00005 0.00591 0.00271 1.97766 A2 2.16957 -0.00173 -0.00003 -0.01185 -0.01514 2.15443 A3 2.13167 0.00134 -0.00007 0.02252 0.01920 2.15086 A4 2.06897 0.00061 -0.00007 0.00884 0.00838 2.07735 A5 2.09370 -0.00150 0.00000 -0.01311 -0.01349 2.08021 A6 2.12003 0.00093 0.00006 0.00578 0.00546 2.12549 D1 -3.09352 -0.00009 0.00019 -0.04940 -0.04918 3.14049 D2 0.08115 -0.00136 0.00037 -0.10026 -0.09986 -0.01870 D3 -0.08752 0.00155 -0.00012 0.11110 0.11094 0.02342 D4 3.08715 0.00028 0.00005 0.06024 0.06026 -3.13577 Item Value Threshold Converged? Maximum Force 0.007315 0.000450 NO RMS Force 0.002331 0.000300 NO Maximum Displacement 0.048394 0.001800 NO RMS Displacement 0.027364 0.001200 NO Predicted change in Energy=-3.544082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.060074 -0.311778 -0.037773 2 1 0 -0.571924 0.284554 -0.553293 3 1 0 -0.405891 -1.069677 0.439984 4 5 0 1.424106 -0.097312 0.031194 5 1 0 2.100059 -0.854655 0.667077 6 1 0 1.899696 0.827422 -0.559529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.010344 0.000000 3 H 1.009845 1.687634 0.000000 4 B 1.382510 2.114611 2.112224 0.000000 5 H 2.225549 3.150650 2.525390 1.197844 0.000000 6 H 2.225807 2.530544 3.148610 1.195940 2.091433 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.608226 -0.000061 0.002635 2 1 0 -1.165353 -0.842888 -0.004216 3 1 0 -1.161409 0.844739 -0.006667 4 5 0 0.774272 -0.000610 -0.003028 5 1 0 1.355879 1.046530 0.004778 6 1 0 1.357105 -1.044902 0.002804 --------------------------------------------------------------------- Rotational constants (GHZ): 138.8553791 27.7493872 23.1280439 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.3063032346 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.24D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ep1612\Chemistry\Year 3\Computational Lab\Day 4\EP_NH3BH3_631G_dp_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000081 0.000019 0.000000 Ang= -0.01 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.0481545685 A.U. after 11 cycles NFock= 11 Conv=0.39D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.008097568 -0.000540540 0.000143942 2 1 0.000672480 -0.000505656 0.000329865 3 1 0.000205071 0.000187739 -0.000399734 4 5 0.007787329 -0.000217284 -0.000334383 5 1 -0.000490247 0.000895171 -0.000087753 6 1 -0.000077065 0.000180569 0.000348063 ------------------------------------------------------------------- Cartesian Forces: Max 0.008097568 RMS 0.002676523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007252990 RMS 0.001920430 Search for a local minimum. Step number 12 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 11 12 DE= -1.95D-04 DEPred=-3.54D-04 R= 5.51D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 2.5227D+00 5.2242D-01 Trust test= 5.51D-01 RLast= 1.74D-01 DXMaxT set to 1.50D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.48154 R2 0.00034 0.47324 R3 0.00194 0.00704 0.46085 R4 0.00472 0.00128 0.00456 0.26347 R5 0.00064 -0.00143 0.00739 0.00007 0.26150 A1 0.01812 0.02378 -0.03204 0.01242 0.01146 A2 0.01120 0.00972 -0.02412 0.00875 0.00712 A3 0.00489 0.01125 -0.02744 0.00916 0.00831 A4 -0.00962 -0.00845 0.01180 -0.00587 -0.00563 A5 -0.00752 -0.00808 0.02040 -0.00910 -0.00573 A6 0.00862 0.01254 -0.00836 0.00043 0.00208 D1 0.00761 0.00410 -0.01189 0.00577 0.00448 D2 -0.00796 -0.00609 0.00420 -0.00508 -0.00163 D3 0.00257 0.00172 -0.00136 0.00274 0.00150 D4 -0.01300 -0.00848 0.01473 -0.00812 -0.00461 A1 A2 A3 A4 A5 A1 0.10624 A2 -0.01727 0.14340 A3 -0.03974 0.00533 0.10347 A4 0.00655 0.00840 -0.01875 0.12315 A5 0.01024 0.00363 0.01019 -0.02974 0.13109 A6 -0.02168 0.00852 -0.02521 -0.02634 -0.01916 D1 -0.00280 0.00770 0.00799 -0.01297 -0.00218 D2 0.00660 0.00077 0.00935 0.00363 -0.00294 D3 0.00027 0.00423 0.00197 -0.00791 0.00414 D4 0.00967 -0.00271 0.00333 0.00869 0.00338 A6 D1 D2 D3 D4 A6 0.11825 D1 -0.00276 0.02403 D2 -0.00297 -0.00553 0.02105 D3 0.00212 0.01343 -0.00989 0.02056 D4 0.00190 -0.01383 0.01439 -0.00507 0.02545 ITU= 1 0 -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01445 0.01908 0.04858 0.10650 0.13269 Eigenvalues --- 0.16096 0.16801 0.26174 0.26447 0.46137 Eigenvalues --- 0.47643 0.48370 RFO step: Lambda=-4.90555786D-05 EMin= 1.44532526D-02 Quartic linear search produced a step of -0.29947. Iteration 1 RMS(Cart)= 0.00594862 RMS(Int)= 0.00038897 Iteration 2 RMS(Cart)= 0.00004347 RMS(Int)= 0.00038617 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90927 -0.00089 0.00077 -0.00270 -0.00194 1.90734 R2 1.90833 -0.00042 0.00085 -0.00202 -0.00117 1.90716 R3 2.61257 0.00725 0.00970 0.00642 0.01612 2.62869 R4 2.26360 -0.00089 0.00168 -0.00524 -0.00356 2.26004 R5 2.26000 -0.00006 0.00111 -0.00190 -0.00079 2.25921 A1 1.97766 0.00007 -0.00081 0.00154 0.00159 1.97925 A2 2.15443 -0.00019 0.00453 -0.00716 -0.00177 2.15266 A3 2.15086 0.00012 -0.00575 0.00529 0.00040 2.15126 A4 2.07735 0.00015 -0.00251 0.00162 -0.00080 2.07655 A5 2.08021 -0.00007 0.00404 -0.00551 -0.00137 2.07884 A6 2.12549 -0.00007 -0.00163 0.00384 0.00230 2.12778 D1 3.14049 -0.00036 0.01473 -0.00950 0.00523 -3.13746 D2 -0.01870 0.00053 0.02990 -0.01290 0.01700 -0.00170 D3 0.02342 -0.00063 -0.03322 0.00832 -0.02490 -0.00148 D4 -3.13577 0.00025 -0.01805 0.00492 -0.01313 3.13428 Item Value Threshold Converged? Maximum Force 0.007253 0.000450 NO RMS Force 0.001920 0.000300 NO Maximum Displacement 0.010458 0.001800 NO RMS Displacement 0.005938 0.001200 NO Predicted change in Energy=-7.297118D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.055268 -0.308887 -0.032239 2 1 0 -0.573852 0.283788 -0.553457 3 1 0 -0.409231 -1.072683 0.436151 4 5 0 1.428862 -0.098206 0.029785 5 1 0 2.102500 -0.852545 0.668147 6 1 0 1.902573 0.827086 -0.560727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.009318 0.000000 3 H 1.009224 1.687139 0.000000 4 B 1.391041 2.120603 2.119746 0.000000 5 H 2.230978 3.153796 2.532010 1.195960 0.000000 6 H 2.232100 2.535332 3.153938 1.195522 2.090757 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.611881 -0.000130 -0.000536 2 1 0 -1.166615 -0.843332 0.001146 3 1 0 -1.165321 0.843805 0.002768 4 5 0 0.779160 -0.000177 -0.000855 5 1 0 1.358600 1.046038 0.001401 6 1 0 1.360705 -1.044718 0.002714 --------------------------------------------------------------------- Rotational constants (GHZ): 138.9505800 27.4851190 22.9462961 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.2164359468 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.26D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ep1612\Chemistry\Year 3\Computational Lab\Day 4\EP_NH3BH3_631G_dp_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000004 -0.000202 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -82.0482252599 A.U. after 9 cycles NFock= 9 Conv=0.16D-09 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000107622 0.000046804 -0.000084828 2 1 0.000126272 0.000051283 0.000007150 3 1 0.000042335 0.000015466 0.000126855 4 5 0.000101985 -0.000460433 -0.000214213 5 1 -0.000077590 0.000201662 0.000019779 6 1 -0.000085379 0.000145219 0.000145256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000460433 RMS 0.000153217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258880 RMS 0.000123707 Search for a local minimum. Step number 13 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 9 11 12 13 DE= -7.07D-05 DEPred=-7.30D-05 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 3.74D-02 DXNew= 2.5227D+00 1.1229D-01 Trust test= 9.69D-01 RLast= 3.74D-02 DXMaxT set to 1.50D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.47638 R2 -0.00296 0.47081 R3 0.00152 0.00169 0.46903 R4 -0.00062 -0.00164 0.01028 0.25786 R5 -0.00125 -0.00280 0.00451 -0.00136 0.26082 A1 0.01792 0.02502 -0.00033 0.00942 0.01198 A2 0.00518 0.00709 0.01470 0.00065 0.00580 A3 0.00214 0.01023 0.01130 0.00396 0.00751 A4 -0.00988 -0.00940 0.00243 -0.00518 -0.00622 A5 -0.01080 -0.01012 0.02192 -0.01149 -0.00649 A6 0.00926 0.01307 -0.01081 0.00136 0.00249 D1 0.00557 0.00322 -0.00089 0.00321 0.00408 D2 -0.00649 -0.00520 -0.00449 -0.00291 -0.00094 D3 0.00222 0.00164 0.00187 0.00176 0.00130 D4 -0.00983 -0.00677 -0.00174 -0.00436 -0.00372 A1 A2 A3 A4 A5 A1 0.09997 A2 -0.02329 0.13326 A3 -0.04247 0.00115 0.10506 A4 0.01050 0.01191 -0.01560 0.12144 A5 0.00957 0.00109 0.00801 -0.03006 0.13093 A6 -0.02246 0.00868 -0.02613 -0.02629 -0.01827 D1 -0.00488 0.00432 0.00636 -0.01190 -0.00290 D2 0.00613 0.00169 0.00786 0.00309 -0.00145 D3 -0.00029 0.00294 0.00177 -0.00735 0.00339 D4 0.01072 0.00031 0.00328 0.00764 0.00484 A6 D1 D2 D3 D4 A6 0.11844 D1 -0.00260 0.02294 D2 -0.00265 -0.00504 0.02168 D3 0.00196 0.01295 -0.01011 0.02070 D4 0.00191 -0.01273 0.01431 -0.00466 0.02469 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01482 0.01949 0.04952 0.10320 0.13142 Eigenvalues --- 0.16094 0.16658 0.25852 0.26162 0.47145 Eigenvalues --- 0.47237 0.47829 RFO step: Lambda=-3.23756424D-06 EMin= 1.48178252D-02 Quartic linear search produced a step of 0.00312. Iteration 1 RMS(Cart)= 0.00178122 RMS(Int)= 0.00000570 Iteration 2 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90734 -0.00005 -0.00001 0.00008 0.00008 1.90741 R2 1.90716 0.00003 0.00000 0.00017 0.00017 1.90732 R3 2.62869 -0.00008 0.00005 -0.00011 -0.00006 2.62862 R4 2.26004 -0.00016 -0.00001 -0.00047 -0.00048 2.25956 R5 2.25921 0.00001 0.00000 0.00017 0.00017 2.25938 A1 1.97925 0.00013 0.00000 0.00042 0.00042 1.97967 A2 2.15266 -0.00011 -0.00001 -0.00063 -0.00064 2.15202 A3 2.15126 -0.00002 0.00000 0.00024 0.00024 2.15150 A4 2.07655 0.00011 0.00000 0.00039 0.00039 2.07694 A5 2.07884 -0.00013 0.00000 -0.00087 -0.00088 2.07795 A6 2.12778 0.00002 0.00001 0.00051 0.00051 2.12830 D1 -3.13746 -0.00019 0.00002 -0.00420 -0.00419 3.14153 D2 -0.00170 0.00016 0.00005 0.00185 0.00190 0.00020 D3 -0.00148 -0.00009 -0.00008 0.00124 0.00116 -0.00032 D4 3.13428 0.00026 -0.00004 0.00729 0.00725 3.14153 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.002739 0.001800 NO RMS Displacement 0.001782 0.001200 NO Predicted change in Energy=-1.621281D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.055552 -0.309919 -0.033420 2 1 0 -0.573205 0.284172 -0.553543 3 1 0 -0.409707 -1.071819 0.437484 4 5 0 1.429186 -0.099638 0.028336 5 1 0 2.102646 -0.852293 0.668394 6 1 0 1.901649 0.828050 -0.559591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.009360 0.000000 3 H 1.009311 1.687477 0.000000 4 B 1.391008 2.120251 2.119921 0.000000 5 H 2.230988 3.153547 2.532475 1.195706 0.000000 6 H 2.231569 2.533918 3.153732 1.195611 2.090909 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.611846 -0.000061 -0.000028 2 1 0 -1.166028 -0.843678 0.000022 3 1 0 -1.165569 0.843799 0.000083 4 5 0 0.779162 -0.000054 0.000044 5 1 0 1.358841 1.045740 -0.000087 6 1 0 1.359867 -1.045169 -0.000038 --------------------------------------------------------------------- Rotational constants (GHZ): 138.9172745 27.4896705 22.9485020 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.2171076190 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 50 RedAO= T EigKep= 1.26D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ep1612\Chemistry\Year 3\Computational Lab\Day 4\EP_NH3BH3_631G_dp_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000027 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1711716. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -82.0482269096 A.U. after 8 cycles NFock= 8 Conv=0.63D-09 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000157624 0.000015763 -0.000047889 2 1 0.000112397 -0.000017588 0.000029749 3 1 0.000071546 0.000026973 -0.000004265 4 5 -0.000012701 -0.000054843 0.000062520 5 1 0.000003608 0.000049943 -0.000045078 6 1 -0.000017227 -0.000020248 0.000004964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157624 RMS 0.000057459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095697 RMS 0.000046916 Search for a local minimum. Step number 14 out of a maximum of 25 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 10 9 11 12 13 14 DE= -1.65D-06 DEPred=-1.62D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 8.79D-03 DXNew= 2.5227D+00 2.6358D-02 Trust test= 1.02D+00 RLast= 8.79D-03 DXMaxT set to 1.50D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.47955 R2 0.00157 0.47515 R3 0.00557 0.00481 0.47153 R4 -0.00242 -0.00106 0.01126 0.25504 R5 0.00087 -0.00075 0.00590 -0.00104 0.26178 A1 0.01420 0.02020 -0.00334 0.00959 0.00931 A2 -0.00214 0.00292 0.01510 -0.00649 0.00332 A3 -0.00472 0.00526 0.01106 -0.00197 0.00464 A4 -0.00503 -0.00852 -0.00009 0.00270 -0.00559 A5 -0.01244 -0.01097 0.02131 -0.01212 -0.00686 A6 0.00973 0.01268 -0.01124 0.00234 0.00226 D1 -0.00058 -0.00061 -0.00310 0.00020 0.00236 D2 -0.00171 -0.00220 -0.00275 -0.00075 0.00035 D3 -0.00078 -0.00038 0.00060 0.00065 0.00045 D4 -0.00192 -0.00197 0.00095 -0.00030 -0.00156 A1 A2 A3 A4 A5 A1 0.09370 A2 -0.02422 0.12473 A3 -0.04173 -0.00180 0.10746 A4 0.00433 0.01643 -0.01587 0.11427 A5 0.01011 -0.00122 0.00591 -0.02681 0.13131 A6 -0.02311 0.01085 -0.02424 -0.02919 -0.01805 D1 0.00095 0.00248 0.00623 -0.00532 -0.00248 D2 -0.00021 0.00144 0.00655 -0.00218 -0.00202 D3 0.00444 0.00410 0.00337 -0.00436 0.00392 D4 0.00328 0.00305 0.00369 -0.00123 0.00438 A6 D1 D2 D3 D4 A6 0.11801 D1 -0.00124 0.02404 D2 -0.00382 -0.00598 0.02219 D3 0.00266 0.01385 -0.01056 0.02102 D4 0.00008 -0.01388 0.01532 -0.00568 0.02581 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01442 0.01930 0.05603 0.09911 0.13136 Eigenvalues --- 0.15540 0.16123 0.25699 0.26226 0.47164 Eigenvalues --- 0.47541 0.48485 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-7.29685208D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01841 -0.01841 Iteration 1 RMS(Cart)= 0.00039930 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90741 -0.00010 0.00000 -0.00023 -0.00023 1.90719 R2 1.90732 -0.00006 0.00000 -0.00014 -0.00014 1.90718 R3 2.62862 -0.00003 0.00000 -0.00001 -0.00001 2.62861 R4 2.25956 -0.00005 -0.00001 -0.00027 -0.00028 2.25928 R5 2.25938 -0.00002 0.00000 -0.00011 -0.00011 2.25927 A1 1.97967 0.00008 0.00001 0.00059 0.00059 1.98026 A2 2.15202 -0.00005 -0.00001 -0.00051 -0.00052 2.15150 A3 2.15150 -0.00002 0.00000 -0.00008 -0.00007 2.15143 A4 2.07694 0.00007 0.00001 0.00046 0.00046 2.07740 A5 2.07795 -0.00004 -0.00002 -0.00041 -0.00043 2.07753 A6 2.12830 -0.00002 0.00001 -0.00005 -0.00004 2.12826 D1 3.14153 0.00001 -0.00008 0.00026 0.00019 -3.14147 D2 0.00020 -0.00001 0.00004 -0.00015 -0.00012 0.00008 D3 -0.00032 0.00001 0.00002 0.00045 0.00047 0.00015 D4 3.14153 0.00000 0.00013 0.00003 0.00017 -3.14149 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.000916 0.001800 YES RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-8.909576D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0094 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0093 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.391 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1957 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.1956 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.4266 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 123.3017 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 123.2718 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.9997 -DE/DX = 0.0001 ! ! A5 A(1,4,6) 119.0579 -DE/DX = 0.0 ! ! A6 A(5,4,6) 121.9424 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -180.0034 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0115 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0183 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -180.0034 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.055552 -0.309919 -0.033420 2 1 0 -0.573205 0.284172 -0.553543 3 1 0 -0.409707 -1.071819 0.437484 4 5 0 1.429186 -0.099638 0.028336 5 1 0 2.102646 -0.852293 0.668394 6 1 0 1.901649 0.828050 -0.559591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.009360 0.000000 3 H 1.009311 1.687477 0.000000 4 B 1.391008 2.120251 2.119921 0.000000 5 H 2.230988 3.153547 2.532475 1.195706 0.000000 6 H 2.231569 2.533918 3.153732 1.195611 2.090909 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.611846 -0.000061 -0.000028 2 1 0 -1.166028 -0.843678 0.000022 3 1 0 -1.165569 0.843799 0.000083 4 5 0 0.779162 -0.000054 0.000044 5 1 0 1.358841 1.045740 -0.000087 6 1 0 1.359867 -1.045169 -0.000038 --------------------------------------------------------------------- Rotational constants (GHZ): 138.9172745 27.4896705 22.9485020 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33554 -6.73098 -0.86459 -0.51850 -0.50834 Alpha occ. eigenvalues -- -0.38463 -0.31251 -0.29490 Alpha virt. eigenvalues -- 0.02379 0.08083 0.13552 0.19465 0.24202 Alpha virt. eigenvalues -- 0.25214 0.43849 0.45918 0.47365 0.57247 Alpha virt. eigenvalues -- 0.73106 0.73970 0.82074 0.86354 0.91889 Alpha virt. eigenvalues -- 0.93539 1.15559 1.17405 1.18100 1.22130 Alpha virt. eigenvalues -- 1.47316 1.58861 1.69754 1.73312 2.02732 Alpha virt. eigenvalues -- 2.07462 2.15817 2.25673 2.30240 2.39121 Alpha virt. eigenvalues -- 2.40769 2.56363 2.61501 2.65124 2.66418 Alpha virt. eigenvalues -- 2.94311 3.12156 3.23070 3.26882 3.62436 Alpha virt. eigenvalues -- 3.66303 4.10067 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.363557 0.356429 0.356470 0.515407 -0.027203 -0.027145 2 H 0.356429 0.450563 -0.031470 -0.034937 0.003635 -0.004175 3 H 0.356470 -0.031470 0.450507 -0.034936 -0.004185 0.003629 4 B 0.515407 -0.034937 -0.034936 3.559499 0.414324 0.414336 5 H -0.027203 0.003635 -0.004185 0.414324 0.715512 -0.027673 6 H -0.027145 -0.004175 0.003629 0.414336 -0.027673 0.715349 Mulliken charges: 1 1 N -0.537515 2 H 0.259954 3 H 0.259984 4 B 0.166307 5 H -0.074410 6 H -0.074321 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.017576 4 B 0.017576 Electronic spatial extent (au): = 85.7691 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1075 Y= -0.0005 Z= 0.0004 Tot= 2.1075 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8423 YY= -12.8477 ZZ= -14.3602 XY= -0.0008 XZ= -0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5078 YY= 0.5024 ZZ= -1.0102 XY= -0.0008 XZ= -0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.5945 YYY= -0.0008 ZZZ= 0.0003 XYY= -5.7751 XXY= -0.0024 XXZ= 0.0004 XZZ= -1.2868 YZZ= -0.0003 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -76.8750 YYYY= -30.8008 ZZZZ= -14.1361 XXXY= -0.0006 XXXZ= -0.0005 YYYX= -0.0018 YYYZ= 0.0002 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -16.5561 XXZZ= -15.4247 YYZZ= -8.0044 XXYZ= 0.0002 YYXZ= -0.0004 ZZXY= -0.0003 N-N= 3.221710761895D+01 E-N=-2.545922178979D+02 KE= 8.123115458872D+01 1|1| IMPERIAL COLLEGE-CHWS-287|FOpt|RB3LYP|6-31G(d,p)|B1H4N1|EP1612|11 -Dec-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine scf=conver=9||NH3BH3 Optimisation||0,1|N,0.0555521233,-0.30991 88943,-0.0334202408|H,-0.5732050639,0.2841721087,-0.5535429163|H,-0.40 97068315,-1.0718193888,0.4374837649|B,1.4291860284,-0.0996379909,0.028 3359396|H,2.1026459795,-0.8522928568,0.6683941171|H,1.9016487242,0.828 0503321,-0.5595908345||Version=EM64W-G09RevD.01|State=1-A|HF=-82.04822 69|RMSD=6.279e-010|RMSF=5.746e-005|Dipole=-0.8188036,-0.1253146,-0.037 0739|Quadrupole=0.3598392,0.0011908,-0.36103,0.0816898,0.1131024,-0.52 31241|PG=C01 [X(B1H4N1)]||@ SIC AS THE CAWSE OF EWERY THING IS, SIC WILBE THE EFFECT. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 1 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 11 16:44:57 2014.