Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7944. 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 02-May-2018 ****************************************** %chk=H:\Chemistry\Second Year 2017-18\2nd Year Chemistry Laboratories\Inorganic Computational Lab\NH3BH3\wl4015_nh3bh3_opt_6-31G_dp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 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=2,38=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=2,38=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 = 2 H -0.61183 1.33905 0. H -0.61205 -0.22822 -0.90492 H -0.61211 -0.22827 0.90486 B -0.21672 0.29412 0. N 1.36328 0.29412 0. H 1.69661 0.76505 0.81677 H 1.69661 -0.64869 -0.00054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1171 estimate D2E/DX2 ! ! R2 R(2,4) 1.1171 estimate D2E/DX2 ! ! R3 R(3,4) 1.1171 estimate D2E/DX2 ! ! R4 R(4,5) 1.58 estimate D2E/DX2 ! ! R5 R(5,6) 1.0 estimate D2E/DX2 ! ! R6 R(5,7) 1.0 estimate D2E/DX2 ! ! A1 A(1,4,2) 108.191 estimate D2E/DX2 ! ! A2 A(1,4,3) 108.1922 estimate D2E/DX2 ! ! A3 A(1,4,5) 110.7128 estimate D2E/DX2 ! ! A4 A(2,4,3) 108.193 estimate D2E/DX2 ! ! A5 A(2,4,5) 110.7248 estimate D2E/DX2 ! ! A6 A(3,4,5) 110.7282 estimate D2E/DX2 ! ! A7 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A8 A(4,5,7) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! D1 D(1,4,5,6) 60.0329 estimate D2E/DX2 ! ! D2 D(1,4,5,7) -179.9671 estimate D2E/DX2 ! ! D3 D(2,4,5,6) -179.9726 estimate D2E/DX2 ! ! D4 D(2,4,5,7) -59.9726 estimate D2E/DX2 ! ! D5 D(3,4,5,6) -59.9654 estimate D2E/DX2 ! ! D6 D(3,4,5,7) 60.0346 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 31 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.611832 1.339049 0.000000 2 1 0 -0.612054 -0.228224 -0.904922 3 1 0 -0.612113 -0.228269 0.904863 4 5 0 -0.216718 0.294118 0.000000 5 7 0 1.363282 0.294118 0.000000 6 1 0 1.696615 0.765053 0.816767 7 1 0 1.696615 -0.648691 -0.000542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809759 0.000000 3 H 1.809769 1.809785 0.000000 4 B 1.117137 1.117146 1.117140 0.000000 5 N 2.234492 2.234654 2.234693 1.580000 0.000000 6 H 2.515056 3.046435 2.514891 2.133010 1.000000 7 H 3.046316 2.514886 2.515301 2.133010 1.000000 6 7 6 H 0.000000 7 H 1.632993 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1 0 1.245721 -0.904628 -0.474633 2 1 0 1.245862 0.905131 -0.473615 3 1 0 1.113207 -0.000632 1.087576 4 5 0 0.807731 0.000007 0.013012 5 7 0 -0.766591 0.000011 -0.120816 6 1 0 -1.138657 -0.816488 0.320656 7 1 0 -1.138653 0.816506 0.320666 --------------------------------------------------------------------- Rotational constants (GHZ): 100.8744050 20.6839729 19.8875944 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.0802724702 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 6.25D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=3277427. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -82.5301067192 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (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) (A) (A) (A) (A) Beta Orbitals: 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) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -14.40519 -6.67572 -0.91395 -0.54025 -0.53443 Alpha occ. eigenvalues -- -0.42227 -0.37037 -0.30104 -0.29332 Alpha virt. eigenvalues -- 0.05750 0.12604 0.19389 0.22002 0.22216 Alpha virt. eigenvalues -- 0.26177 0.41057 0.42693 0.47868 0.64312 Alpha virt. eigenvalues -- 0.66473 0.70342 0.75830 0.82788 0.87398 Alpha virt. eigenvalues -- 0.92498 0.95431 1.07553 1.15911 1.20796 Alpha virt. eigenvalues -- 1.25556 1.55715 1.60839 1.67872 1.90805 Alpha virt. eigenvalues -- 1.91214 1.91893 2.06462 2.15008 2.27488 Alpha virt. eigenvalues -- 2.30417 2.32617 2.38040 2.55852 2.63239 Alpha virt. eigenvalues -- 2.63494 2.83808 2.86884 2.91297 3.19902 Alpha virt. eigenvalues -- 3.25598 3.33289 3.38694 3.48341 3.57143 Alpha virt. eigenvalues -- 3.95511 Beta occ. eigenvalues -- -14.39106 -6.67491 -0.88092 -0.52917 -0.51826 Beta occ. eigenvalues -- -0.38438 -0.31914 -0.28675 Beta virt. eigenvalues -- -0.17581 0.06445 0.13247 0.20017 0.22326 Beta virt. eigenvalues -- 0.23594 0.26834 0.42219 0.42867 0.48392 Beta virt. eigenvalues -- 0.67034 0.68867 0.71021 0.78317 0.83717 Beta virt. eigenvalues -- 0.88710 0.94308 0.96047 1.09236 1.17076 Beta virt. eigenvalues -- 1.22476 1.27388 1.57069 1.63439 1.68944 Beta virt. eigenvalues -- 1.91875 1.93130 1.95832 2.08568 2.15330 Beta virt. eigenvalues -- 2.28412 2.31425 2.34050 2.40691 2.57538 Beta virt. eigenvalues -- 2.64747 2.65778 2.85065 2.88384 2.92243 Beta virt. eigenvalues -- 3.21545 3.27391 3.34002 3.40716 3.49214 Beta virt. eigenvalues -- 3.57547 3.98205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.693975 -0.022188 -0.017362 0.417741 -0.023199 -0.002835 2 H -0.022188 0.694000 -0.017390 0.417802 -0.023182 0.003688 3 H -0.017362 -0.017390 0.695296 0.343617 -0.015439 0.000980 4 B 0.417741 0.417802 0.343617 3.623823 0.304240 -0.031588 5 N -0.023199 -0.023182 -0.015439 0.304240 6.527189 0.333154 6 H -0.002835 0.003688 0.000980 -0.031588 0.333154 0.439560 7 H 0.003689 -0.002839 0.000985 -0.031589 0.333154 -0.028138 7 1 H 0.003689 2 H -0.002839 3 H 0.000985 4 B -0.031589 5 N 0.333154 6 H -0.028138 7 H 0.439555 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.041540 0.006240 -0.019849 0.011710 -0.001749 0.001372 2 H 0.006240 0.041326 -0.019810 0.011669 -0.001734 0.000330 3 H -0.019849 -0.019810 0.264282 0.044888 -0.026239 -0.003236 4 B 0.011710 0.011669 0.044888 -0.013652 -0.047595 0.001738 5 N -0.001749 -0.001734 -0.026239 -0.047595 0.783085 -0.005521 6 H 0.001372 0.000330 -0.003236 0.001738 -0.005521 -0.009098 7 H 0.000332 0.001370 -0.003235 0.001738 -0.005523 0.003908 7 1 H 0.000332 2 H 0.001370 3 H -0.003235 4 B 0.001738 5 N -0.005523 6 H 0.003908 7 H -0.009093 Mulliken charges and spin densities: 1 2 1 H -0.049821 0.039595 2 H -0.049891 0.039391 3 H 0.009313 0.236801 4 B -0.044046 0.010496 5 N -0.435917 0.694725 6 H 0.285179 -0.010506 7 H 0.285184 -0.010503 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 4 B -0.134446 0.326284 5 N 0.134446 0.673716 Electronic spatial extent (au): = 100.7379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0477 Y= -0.0005 Z= 1.3725 Tot= 3.3425 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.2670 YY= -13.9989 ZZ= -14.8928 XY= -0.0008 XZ= -0.6364 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1192 YY= 0.3873 ZZ= -0.5066 XY= -0.0008 XZ= -0.6364 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.5733 YYY= -0.0009 ZZZ= 1.1133 XYY= -6.1253 XXY= -0.0011 XXZ= 2.3665 XZZ= -2.9103 YZZ= -0.0001 YYZ= 1.0889 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.1368 YYYY= -28.6125 ZZZZ= -25.3782 XXXY= -0.0019 XXXZ= -0.7339 YYYX= -0.0012 YYYZ= 0.0001 ZZZX= -0.0433 ZZZY= -0.0003 XXYY= -18.7046 XXZZ= -18.8582 YYZZ= -9.0369 XXYZ= -0.0001 YYXZ= -0.9463 ZZXY= -0.0006 N-N= 3.608027247020D+01 E-N=-2.633126757292D+02 KE= 8.203102565424D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.01828 81.69650 29.15134 27.25102 2 H(1) 0.01819 81.28731 29.00533 27.11453 3 H(1) 0.11043 493.62357 176.13716 164.65510 4 B(11) -0.02107 -30.22023 -10.78333 -10.08038 5 N(14) 0.23117 74.69215 26.65202 24.91462 6 H(1) -0.00165 -7.37010 -2.62984 -2.45840 7 H(1) -0.00165 -7.36150 -2.62677 -2.45553 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001829 0.009722 -0.011551 2 Atom 0.001815 0.009719 -0.011534 3 Atom -0.009477 -0.017202 0.026679 4 Atom -0.033600 -0.073143 0.106743 5 Atom -0.460552 -0.718748 1.179301 6 Atom -0.034519 0.044339 -0.009820 7 Atom -0.034523 0.044341 -0.009818 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.016241 -0.002397 0.003977 2 Atom 0.016228 -0.002373 -0.003955 3 Atom -0.000009 0.013283 -0.000043 4 Atom -0.000006 0.044789 0.000013 5 Atom -0.000010 0.681407 -0.000023 6 Atom 0.056503 -0.005021 -0.041856 7 Atom -0.056506 -0.005021 0.041856 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0124 -6.609 -2.358 -2.204 -0.2118 -0.3216 0.9229 1 H(1) Bbb -0.0107 -5.717 -2.040 -1.907 0.7629 0.5358 0.3618 Bcc 0.0231 12.326 4.398 4.112 -0.6109 0.7807 0.1319 Baa -0.0124 -6.599 -2.355 -2.201 -0.2172 0.3244 0.9206 2 H(1) Bbb -0.0107 -5.713 -2.039 -1.906 0.7615 -0.5338 0.3677 Bcc 0.0231 12.312 4.393 4.107 0.6107 0.7809 -0.1311 Baa -0.0172 -9.178 -3.275 -3.062 -0.0011 1.0000 0.0013 3 H(1) Bbb -0.0138 -7.380 -2.633 -2.462 0.9502 0.0014 -0.3116 Bcc 0.0310 16.559 5.908 5.523 0.3116 -0.0009 0.9502 Baa -0.0731 -12.523 -4.469 -4.177 0.0003 1.0000 -0.0001 4 B(11) Bbb -0.0467 -7.992 -2.852 -2.666 0.9599 -0.0003 -0.2802 Bcc 0.1198 20.515 7.320 6.843 0.2802 0.0001 0.9599 Baa -0.7187 -27.721 -9.891 -9.247 0.0001 1.0000 0.0000 5 N(14) Bbb -0.7067 -27.257 -9.726 -9.092 0.9405 -0.0001 -0.3398 Bcc 1.4255 54.978 19.617 18.339 0.3398 0.0000 0.9405 Baa -0.0686 -36.617 -13.066 -12.214 0.8058 -0.5128 -0.2962 6 H(1) Bbb -0.0210 -11.226 -4.006 -3.745 0.4396 0.1830 0.8793 Bcc 0.0897 47.843 17.072 15.959 0.3967 0.8388 -0.3729 Baa -0.0686 -36.619 -13.067 -12.215 0.8058 0.5128 -0.2961 7 H(1) Bbb -0.0210 -11.226 -4.006 -3.745 0.4396 -0.1830 0.8793 Bcc 0.0897 47.845 17.072 15.959 -0.3967 0.8388 0.3729 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.015857026 0.050129706 0.011199774 2 1 -0.015837669 -0.034737262 -0.037812284 3 1 -0.011905275 -0.032175281 0.055769381 4 5 0.071007583 0.028450988 -0.049332374 5 7 -0.063643178 -0.015144279 0.026187137 6 1 0.018116176 0.016506994 0.005532228 7 1 0.018119389 -0.013030867 -0.011543862 ------------------------------------------------------------------- Cartesian Forces: Max 0.071007583 RMS 0.034210692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064431356 RMS 0.025153821 Search for a local minimum. Step number 1 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.03835 0.06984 0.06986 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.25250 Eigenvalues --- 0.31855 0.31856 0.31856 0.47688 0.47688 RFO step: Lambda=-4.66390050D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.790 Iteration 1 RMS(Cart)= 0.06341120 RMS(Int)= 0.00566262 Iteration 2 RMS(Cart)= 0.00479531 RMS(Int)= 0.00445748 Iteration 3 RMS(Cart)= 0.00002110 RMS(Int)= 0.00445743 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00445743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 0.05250 0.00000 0.11358 0.11358 2.22467 R2 2.11110 0.05248 0.00000 0.11354 0.11354 2.22464 R3 2.11109 0.06443 0.00000 0.13940 0.13940 2.25049 R4 2.98577 -0.02741 0.00000 -0.07239 -0.07239 2.91338 R5 1.88973 0.01833 0.00000 0.02767 0.02767 1.91739 R6 1.88973 0.01833 0.00000 0.02767 0.02767 1.91739 A1 1.88829 0.01117 0.00000 0.07252 0.07104 1.95932 A2 1.88831 0.00361 0.00000 -0.00110 -0.00227 1.88604 A3 1.93230 0.00161 0.00000 0.01392 0.01256 1.94486 A4 1.88832 0.00365 0.00000 -0.00095 -0.00212 1.88621 A5 1.93251 0.00157 0.00000 0.01380 0.01244 1.94495 A6 1.93257 -0.02081 0.00000 -0.09514 -0.09628 1.83629 A7 1.91063 0.02075 0.00000 0.10513 0.09604 2.00667 A8 1.91063 0.02076 0.00000 0.10516 0.09606 2.00670 A9 1.91063 -0.00662 0.00000 0.02624 0.01262 1.92325 D1 1.04777 -0.01670 0.00000 -0.13502 -0.13815 0.90962 D2 -3.14102 0.00061 0.00000 0.02590 0.02889 -3.11213 D3 -3.14111 -0.00061 0.00000 -0.02593 -0.02893 3.11315 D4 -1.04672 0.01669 0.00000 0.13499 0.13812 -0.90860 D5 -1.04659 -0.00865 0.00000 -0.08043 -0.08350 -1.13009 D6 1.04780 0.00866 0.00000 0.08048 0.08355 1.13135 Item Value Threshold Converged? Maximum Force 0.064431 0.000450 NO RMS Force 0.025154 0.000300 NO Maximum Displacement 0.145726 0.001800 NO RMS Displacement 0.063010 0.001200 NO Predicted change in Energy=-2.576720D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.623779 1.416164 0.011623 2 1 0 -0.623925 -0.276812 -0.965931 3 1 0 -0.595407 -0.254548 0.950476 4 5 0 -0.221112 0.310661 -0.028658 5 7 0 1.318315 0.268851 0.043670 6 1 0 1.724837 0.781827 0.818970 7 1 0 1.724862 -0.658991 -0.013983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.954937 0.000000 3 H 1.916645 1.916749 0.000000 4 B 1.177242 1.177227 1.190908 0.000000 5 N 2.255899 2.255956 2.181415 1.541692 0.000000 6 H 2.563238 3.134210 2.544582 2.174210 1.014640 7 H 3.134173 2.563019 2.545074 2.174225 1.014641 6 7 6 H 0.000000 7 H 1.664261 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1 0 1.263889 -0.977182 -0.462553 2 1 0 1.263883 0.977755 -0.461429 3 1 0 1.029434 -0.000754 1.169975 4 5 0 0.799517 0.000028 0.001472 5 7 0 -0.738267 0.000011 -0.108228 6 1 0 -1.193437 -0.832149 0.252084 7 1 0 -1.193482 0.832113 0.252163 --------------------------------------------------------------------- Rotational constants (GHZ): 93.7689528 21.1386536 20.0855542 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 35.7552454805 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.27D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\Chemistry\Second Year 2017-18\2nd Year Chemistry Laboratories\Inorganic Computational Lab\NH3BH3\wl4015_nh3bh3_opt_6-31G_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.000021 0.010259 -0.000006 Ang= -1.18 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 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 and R2 ints in memory in canonical form, NReq=3277427. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -82.5561301778 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0091 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.004399412 0.015223366 0.007744667 2 1 -0.004389757 -0.014304561 -0.009315590 3 1 -0.003323428 -0.013208068 0.022902836 4 5 0.032290786 0.018844497 -0.032673005 5 7 -0.035579984 -0.013339886 0.023074206 6 1 0.007700985 0.006802659 -0.003895560 7 1 0.007700810 -0.000018008 -0.007837554 ------------------------------------------------------------------- Cartesian Forces: Max 0.035579984 RMS 0.016924093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026143261 RMS 0.010387926 Search for a local minimum. Step number 2 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.60D-02 DEPred=-2.58D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-01 DXNew= 5.0454D-01 1.1186D+00 Trust test= 1.01D+00 RLast= 3.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.02657 0.06525 0.07712 0.15505 Eigenvalues --- 0.16000 0.16000 0.16000 0.16026 0.22936 Eigenvalues --- 0.30748 0.31855 0.33357 0.47688 0.48317 RFO step: Lambda=-9.68392272D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 1.02760. Iteration 1 RMS(Cart)= 0.06658288 RMS(Int)= 0.04218192 Iteration 2 RMS(Cart)= 0.02130709 RMS(Int)= 0.02219857 Iteration 3 RMS(Cart)= 0.00086719 RMS(Int)= 0.02217768 Iteration 4 RMS(Cart)= 0.00002221 RMS(Int)= 0.02217766 Iteration 5 RMS(Cart)= 0.00000085 RMS(Int)= 0.02217766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22467 0.01607 0.11672 -0.05583 0.06088 2.28555 R2 2.22464 0.01606 0.11667 -0.05582 0.06085 2.28549 R3 2.25049 0.02614 0.14325 -0.02919 0.11406 2.36455 R4 2.91338 -0.01944 -0.07439 -0.05008 -0.12447 2.78890 R5 1.91739 0.00355 0.02843 -0.02259 0.00584 1.92323 R6 1.91739 0.00355 0.02843 -0.02260 0.00583 1.92323 A1 1.95932 0.00675 0.07300 0.05994 0.12497 2.08429 A2 1.88604 0.00067 -0.00233 -0.03116 -0.03701 1.84903 A3 1.94486 0.00082 0.01290 0.01520 0.02149 1.96635 A4 1.88621 0.00069 -0.00218 -0.03104 -0.03674 1.84947 A5 1.94495 0.00081 0.01278 0.01525 0.02142 1.96638 A6 1.83629 -0.01094 -0.09894 -0.03851 -0.14054 1.69575 A7 2.00667 0.00926 0.09869 0.07390 0.11658 2.12326 A8 2.00670 0.00926 0.09871 0.07387 0.11658 2.12328 A9 1.92325 -0.00458 0.01297 0.09466 0.04739 1.97065 D1 0.90962 -0.01087 -0.14197 -0.19480 -0.34406 0.56556 D2 -3.11213 0.00066 0.02969 0.09163 0.12660 -2.98553 D3 3.11315 -0.00067 -0.02972 -0.09182 -0.12683 2.98632 D4 -0.90860 0.01087 0.14193 0.19461 0.34383 -0.56477 D5 -1.13009 -0.00576 -0.08580 -0.14323 -0.23532 -1.36541 D6 1.13135 0.00577 0.08586 0.14319 0.23534 1.36669 Item Value Threshold Converged? Maximum Force 0.026143 0.000450 NO RMS Force 0.010388 0.000300 NO Maximum Displacement 0.183437 0.001800 NO RMS Displacement 0.077483 0.001200 NO Predicted change in Energy=-1.029686D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.608847 1.473665 0.045777 2 1 0 -0.608960 -0.335061 -0.998783 3 1 0 -0.576671 -0.262599 0.964543 4 5 0 -0.215263 0.336220 -0.072986 5 7 0 1.239771 0.212709 0.140741 6 1 0 1.736858 0.815474 0.792929 7 1 0 1.736905 -0.653257 -0.056055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.088683 0.000000 3 H 1.964632 1.964928 0.000000 4 B 1.209461 1.209428 1.251265 0.000000 5 N 2.239736 2.239726 2.050374 1.475825 0.000000 6 H 2.548290 3.168095 2.558146 2.188668 1.017728 7 H 3.168078 2.548149 2.558685 2.188678 1.017727 6 7 6 H 0.000000 7 H 1.696451 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1 0 1.255545 -1.044074 -0.414336 2 1 0 1.255456 1.044609 -0.413248 3 1 0 0.909872 -0.000874 1.214167 4 5 0 0.781000 0.000066 -0.030444 5 7 0 -0.694474 0.000011 -0.062588 6 1 0 -1.232238 -0.848260 0.101778 7 1 0 -1.232320 0.848191 0.101976 --------------------------------------------------------------------- Rotational constants (GHZ): 91.0351158 22.5167997 20.8918383 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.1183032624 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.19D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\Chemistry\Second Year 2017-18\2nd Year Chemistry Laboratories\Inorganic Computational Lab\NH3BH3\wl4015_nh3bh3_opt_6-31G_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.000011 0.011091 -0.000001 Ang= -1.27 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 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 and R2 ints in memory in canonical form, NReq=3277427. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -82.5673542630 A.U. after 14 cycles NFock= 14 Conv=0.85D-08 -V/T= 2.0098 = 0.0000 = 0.0000 = 0.5000 = 0.7553 S= 0.5026 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7553, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000705359 -0.001148734 0.001373914 2 1 -0.000705793 -0.000612971 0.001681628 3 1 -0.006483441 -0.004036753 0.006996541 4 5 0.002962201 0.006045978 -0.010479092 5 7 0.004684099 -0.002499298 0.004322363 6 1 0.000123966 -0.001077805 -0.003222518 7 1 0.000124327 0.003329583 -0.000672836 ------------------------------------------------------------------- Cartesian Forces: Max 0.010479092 RMS 0.004022640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009605933 RMS 0.003130326 Search for a local minimum. Step number 3 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.12D-02 DEPred=-1.03D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.96D-01 DXNew= 8.4853D-01 2.0869D+00 Trust test= 1.09D+00 RLast= 6.96D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01005 0.05250 0.08546 0.15334 Eigenvalues --- 0.16000 0.16000 0.16054 0.16562 0.21336 Eigenvalues --- 0.29160 0.31855 0.33165 0.47688 0.48472 RFO step: Lambda=-1.51724913D-03 EMin= 2.30000001D-03 Quartic linear search produced a step of 0.09428. Iteration 1 RMS(Cart)= 0.04828569 RMS(Int)= 0.00469128 Iteration 2 RMS(Cart)= 0.00226718 RMS(Int)= 0.00396949 Iteration 3 RMS(Cart)= 0.00000395 RMS(Int)= 0.00396949 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00396949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28555 -0.00072 0.00574 -0.01492 -0.00918 2.27637 R2 2.28549 -0.00072 0.00574 -0.01491 -0.00918 2.27631 R3 2.36455 0.00961 0.01075 0.01636 0.02712 2.39166 R4 2.78890 0.00495 -0.01173 0.03308 0.02134 2.81024 R5 1.92323 -0.00264 0.00055 -0.00877 -0.00822 1.91501 R6 1.92323 -0.00264 0.00055 -0.00877 -0.00822 1.91501 A1 2.08429 -0.00035 0.01178 -0.00929 0.00181 2.08610 A2 1.84903 -0.00326 -0.00349 -0.02240 -0.02627 1.82276 A3 1.96635 0.00058 0.00203 0.00349 0.00491 1.97126 A4 1.84947 -0.00326 -0.00346 -0.02241 -0.02625 1.82321 A5 1.96638 0.00058 0.00202 0.00352 0.00494 1.97131 A6 1.69575 0.00630 -0.01325 0.05560 0.04200 1.73776 A7 2.12326 0.00117 0.01099 0.01982 0.02041 2.14367 A8 2.12328 0.00117 0.01099 0.01982 0.02042 2.14369 A9 1.97065 -0.00150 0.00447 0.01710 0.01101 1.98165 D1 0.56556 -0.00145 -0.03244 -0.08296 -0.11596 0.44960 D2 -2.98553 0.00069 0.01194 0.08932 0.10173 -2.88380 D3 2.98632 -0.00069 -0.01196 -0.08960 -0.10202 2.88429 D4 -0.56477 0.00145 0.03242 0.08269 0.11566 -0.44911 D5 -1.36541 -0.00107 -0.02219 -0.08627 -0.10897 -1.47438 D6 1.36669 0.00107 0.02219 0.08601 0.10872 1.47541 Item Value Threshold Converged? Maximum Force 0.009606 0.000450 NO RMS Force 0.003130 0.000300 NO Maximum Displacement 0.155229 0.001800 NO RMS Displacement 0.047768 0.001200 NO Predicted change in Energy=-8.696760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.602684 1.466268 0.051335 2 1 0 -0.602831 -0.336101 -0.989662 3 1 0 -0.658815 -0.260641 0.961089 4 5 0 -0.214791 0.331811 -0.065372 5 7 0 1.245140 0.190182 0.179699 6 1 0 1.768879 0.831746 0.763678 7 1 0 1.768896 -0.636113 -0.084600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.081396 0.000000 3 H 1.952695 1.953012 0.000000 4 B 1.204605 1.204571 1.265614 0.000000 5 N 2.249295 2.249305 2.106859 1.487117 0.000000 6 H 2.556239 3.172234 2.669452 2.207307 1.013379 7 H 3.172203 2.556214 2.669873 2.207320 1.013379 6 7 6 H 0.000000 7 H 1.695342 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1 0 1.251313 -1.040479 -0.429994 2 1 0 1.251272 1.040918 -0.429130 3 1 0 1.002110 -0.000761 1.203990 4 5 0 0.784049 0.000069 -0.042697 5 7 0 -0.703039 0.000007 -0.033475 6 1 0 -1.251789 -0.847707 0.051341 7 1 0 -1.251878 0.847635 0.051606 --------------------------------------------------------------------- Rotational constants (GHZ): 91.9309545 22.0878190 20.5056433 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 35.9503841474 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.35D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\Chemistry\Second Year 2017-18\2nd Year Chemistry Laboratories\Inorganic Computational Lab\NH3BH3\wl4015_nh3bh3_opt_6-31G_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000032 -0.007395 -0.000002 Ang= 0.85 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7555 S= 0.5027 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 and R2 ints in memory in canonical form, NReq=3277427. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -82.5682660519 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7557 S= 0.5028 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7557, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000241184 0.001423638 0.001408411 2 1 -0.000243116 -0.001932951 -0.000527655 3 1 -0.003554726 -0.001731414 0.002998217 4 5 0.008869376 0.001134233 -0.001963068 5 7 -0.006201749 0.001163346 -0.002014218 6 1 0.000685239 -0.000082908 0.000018646 7 1 0.000686160 0.000026056 0.000079668 ------------------------------------------------------------------- Cartesian Forces: Max 0.008869376 RMS 0.002772297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005163144 RMS 0.001872507 Search for a local minimum. Step number 4 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.12D-04 DEPred=-8.70D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 1.4270D+00 8.3203D-01 Trust test= 1.05D+00 RLast= 2.77D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00930 0.04547 0.08373 0.11926 Eigenvalues --- 0.15895 0.16000 0.16000 0.16389 0.20711 Eigenvalues --- 0.31832 0.31855 0.34246 0.47688 0.49207 RFO step: Lambda=-5.65983336D-04 EMin= 2.30000111D-03 Quartic linear search produced a step of 0.23325. Iteration 1 RMS(Cart)= 0.02293189 RMS(Int)= 0.00083932 Iteration 2 RMS(Cart)= 0.00052573 RMS(Int)= 0.00070172 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00070172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27637 0.00155 -0.00214 0.01117 0.00903 2.28540 R2 2.27631 0.00156 -0.00214 0.01117 0.00903 2.28534 R3 2.39166 0.00449 0.00632 0.03532 0.04165 2.43331 R4 2.81024 -0.00516 0.00498 -0.02977 -0.02480 2.78545 R5 1.91501 0.00031 -0.00192 0.00006 -0.00186 1.91315 R6 1.91501 0.00031 -0.00192 0.00006 -0.00186 1.91315 A1 2.08610 0.00124 0.00042 0.02053 0.02087 2.10697 A2 1.82276 -0.00157 -0.00613 -0.02146 -0.02760 1.79516 A3 1.97126 -0.00072 0.00114 -0.00288 -0.00180 1.96946 A4 1.82321 -0.00157 -0.00612 -0.02146 -0.02760 1.79561 A5 1.97131 -0.00071 0.00115 -0.00287 -0.00179 1.96952 A6 1.73776 0.00364 0.00980 0.02424 0.03402 1.77177 A7 2.14367 0.00041 0.00476 0.00538 0.00830 2.15197 A8 2.14369 0.00041 0.00476 0.00539 0.00831 2.15200 A9 1.98165 -0.00078 0.00257 -0.01083 -0.01013 1.97153 D1 0.44960 -0.00023 -0.02705 -0.01200 -0.03914 0.41047 D2 -2.88380 -0.00008 0.02373 -0.01351 0.01027 -2.87353 D3 2.88429 0.00008 -0.02380 0.01383 -0.01002 2.87428 D4 -0.44911 0.00023 0.02698 0.01232 0.03939 -0.40972 D5 -1.47438 -0.00007 -0.02542 0.00091 -0.02457 -1.49895 D6 1.47541 0.00007 0.02536 -0.00059 0.02483 1.50024 Item Value Threshold Converged? Maximum Force 0.005163 0.000450 NO RMS Force 0.001873 0.000300 NO Maximum Displacement 0.081341 0.001800 NO RMS Displacement 0.023172 0.001200 NO Predicted change in Energy=-2.947333D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.591749 1.469906 0.065851 2 1 0 -0.591924 -0.350552 -0.985518 3 1 0 -0.701859 -0.261411 0.962514 4 5 0 -0.203632 0.332092 -0.065872 5 7 0 1.242050 0.188230 0.183069 6 1 0 1.775423 0.835181 0.750444 7 1 0 1.775483 -0.626295 -0.094321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.102247 0.000000 3 H 1.952841 1.953166 0.000000 4 B 1.209383 1.209347 1.287654 0.000000 5 N 2.240369 2.240388 2.142077 1.473996 0.000000 6 H 2.544611 3.166047 2.717427 2.199120 1.012396 7 H 3.165992 2.544579 2.717952 2.199139 1.012396 6 7 6 H 0.000000 7 H 1.688057 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1 0 1.236801 -1.050860 -0.432672 2 1 0 1.236768 1.051387 -0.431597 3 1 0 1.055829 -0.000879 1.203902 4 5 0 0.774516 0.000082 -0.052646 5 7 0 -0.699206 0.000004 -0.024244 6 1 0 -1.253708 -0.844071 0.046545 7 1 0 -1.253823 0.843986 0.046761 --------------------------------------------------------------------- Rotational constants (GHZ): 91.3135065 22.2673202 20.6384053 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.0026738748 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.39D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\Chemistry\Second Year 2017-18\2nd Year Chemistry Laboratories\Inorganic Computational Lab\NH3BH3\wl4015_nh3bh3_opt_6-31G_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000032 -0.005027 -0.000004 Ang= -0.58 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7558 S= 0.5029 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 and R2 ints in memory in canonical form, NReq=3277427. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -82.5686174923 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0102 = 0.0000 = 0.0000 = 0.5000 = 0.7561 S= 0.5031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7561, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000152253 -0.000396577 0.000305719 2 1 -0.000151521 -0.000064193 0.000496590 3 1 -0.000620767 0.000690866 -0.001194251 4 5 0.002281995 -0.000683373 0.001176244 5 7 -0.001808936 0.000517097 -0.000895795 6 1 0.000225825 0.000835081 0.000556689 7 1 0.000225657 -0.000898902 -0.000445196 ------------------------------------------------------------------- Cartesian Forces: Max 0.002281995 RMS 0.000882422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001869429 RMS 0.000718685 Search for a local minimum. Step number 5 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -3.51D-04 DEPred=-2.95D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 1.4270D+00 3.0582D-01 Trust test= 1.19D+00 RLast= 1.02D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00752 0.04327 0.08267 0.09970 Eigenvalues --- 0.16000 0.16000 0.16301 0.16424 0.22644 Eigenvalues --- 0.31855 0.32197 0.34482 0.47688 0.49939 RFO step: Lambda=-6.80156054D-05 EMin= 2.30000229D-03 Quartic linear search produced a step of 0.18543. Iteration 1 RMS(Cart)= 0.01401558 RMS(Int)= 0.00022791 Iteration 2 RMS(Cart)= 0.00017908 RMS(Int)= 0.00011494 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28540 -0.00029 0.00167 -0.00323 -0.00155 2.28385 R2 2.28534 -0.00029 0.00167 -0.00323 -0.00156 2.28377 R3 2.43331 -0.00103 0.00772 -0.00599 0.00173 2.43504 R4 2.78545 -0.00151 -0.00460 -0.00382 -0.00842 2.77703 R5 1.91315 0.00096 -0.00034 0.00185 0.00150 1.91465 R6 1.91315 0.00096 -0.00034 0.00184 0.00150 1.91465 A1 2.10697 -0.00007 0.00387 -0.00204 0.00181 2.10878 A2 1.79516 -0.00091 -0.00512 -0.00753 -0.01267 1.78249 A3 1.96946 0.00008 -0.00033 0.00096 0.00061 1.97006 A4 1.79561 -0.00091 -0.00512 -0.00751 -0.01264 1.78297 A5 1.96952 0.00008 -0.00033 0.00097 0.00062 1.97015 A6 1.77177 0.00187 0.00631 0.01688 0.02317 1.79494 A7 2.15197 -0.00023 0.00154 -0.00091 0.00033 2.15229 A8 2.15200 -0.00023 0.00154 -0.00091 0.00033 2.15233 A9 1.97153 0.00045 -0.00188 0.00551 0.00333 1.97486 D1 0.41047 -0.00005 -0.00726 -0.01679 -0.02405 0.38642 D2 -2.87353 -0.00003 0.00190 0.01767 0.01958 -2.85395 D3 2.87428 0.00003 -0.00186 -0.01778 -0.01965 2.85463 D4 -0.40972 0.00005 0.00730 0.01667 0.02398 -0.38574 D5 -1.49895 -0.00001 -0.00456 -0.01727 -0.02183 -1.52078 D6 1.50024 0.00001 0.00460 0.01719 0.02180 1.52204 Item Value Threshold Converged? Maximum Force 0.001869 0.000450 NO RMS Force 0.000719 0.000300 NO Maximum Displacement 0.046817 0.001800 NO RMS Displacement 0.013991 0.001200 NO Predicted change in Energy=-4.177198D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.586477 1.466258 0.071822 2 1 0 -0.586662 -0.353881 -0.979394 3 1 0 -0.726633 -0.257984 0.956582 4 5 0 -0.198372 0.329484 -0.061371 5 7 0 1.242378 0.184656 0.189246 6 1 0 1.779750 0.841435 0.742805 7 1 0 1.779809 -0.622815 -0.103523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.101895 0.000000 3 H 1.943053 1.943397 0.000000 4 B 1.208561 1.208521 1.288568 0.000000 5 N 2.236292 2.236320 2.159106 1.469539 0.000000 6 H 2.537648 3.161433 2.745247 2.195851 1.013191 7 H 3.161373 2.537648 2.745756 2.195871 1.013190 6 7 6 H 0.000000 7 H 1.691242 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1 0 1.230264 -1.050693 -0.436147 2 1 0 1.230245 1.051201 -0.435119 3 1 0 1.089237 -0.000863 1.192785 4 5 0 0.770151 0.000087 -0.055651 5 7 0 -0.698887 0.000002 -0.017318 6 1 0 -1.254084 -0.845667 0.038864 7 1 0 -1.254206 0.845575 0.039097 --------------------------------------------------------------------- Rotational constants (GHZ): 91.6054165 22.3270822 20.6668993 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.0323958514 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.38D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\Chemistry\Second Year 2017-18\2nd Year Chemistry Laboratories\Inorganic Computational Lab\NH3BH3\wl4015_nh3bh3_opt_6-31G_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000005 -0.003005 -0.000002 Ang= 0.34 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7562 S= 0.5031 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 and R2 ints in memory in canonical form, NReq=3277427. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -82.5686685174 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7562 S= 0.5031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7562, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000224789 0.000270663 0.000231895 2 1 -0.000224353 -0.000335125 -0.000118169 3 1 0.000068072 0.000712206 -0.001231943 4 5 0.000584726 -0.000887179 0.001532414 5 7 -0.000036643 0.000416481 -0.000720374 6 1 -0.000083540 -0.000006718 0.000200782 7 1 -0.000083472 -0.000170328 0.000105395 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532414 RMS 0.000562696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001325686 RMS 0.000398137 Search for a local minimum. Step number 6 out of a maximum of 31 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 3 4 5 6 DE= -5.10D-05 DEPred=-4.18D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 6.19D-02 DXNew= 1.4270D+00 1.8567D-01 Trust test= 1.22D+00 RLast= 6.19D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00905 0.03935 0.07687 0.08165 Eigenvalues --- 0.15888 0.16000 0.16000 0.16336 0.23357 Eigenvalues --- 0.31238 0.31855 0.35390 0.47688 0.49518 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-8.28499748D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27010 -0.27010 Iteration 1 RMS(Cart)= 0.00482916 RMS(Int)= 0.00003528 Iteration 2 RMS(Cart)= 0.00002384 RMS(Int)= 0.00002581 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28385 0.00035 -0.00042 0.00191 0.00149 2.28534 R2 2.28377 0.00035 -0.00042 0.00190 0.00148 2.28526 R3 2.43504 -0.00133 0.00047 -0.00365 -0.00318 2.43186 R4 2.77703 -0.00029 -0.00227 -0.00038 -0.00265 2.77437 R5 1.91465 0.00006 0.00041 0.00000 0.00040 1.91506 R6 1.91465 0.00006 0.00041 0.00000 0.00040 1.91506 A1 2.10878 0.00000 0.00049 0.00060 0.00108 2.10986 A2 1.78249 -0.00044 -0.00342 -0.00359 -0.00703 1.77546 A3 1.97006 0.00003 0.00016 0.00062 0.00077 1.97084 A4 1.78297 -0.00044 -0.00342 -0.00358 -0.00700 1.77596 A5 1.97015 0.00003 0.00017 0.00062 0.00078 1.97093 A6 1.79494 0.00087 0.00626 0.00505 0.01130 1.80624 A7 2.15229 -0.00007 0.00009 -0.00033 -0.00030 2.15199 A8 2.15233 -0.00007 0.00009 -0.00033 -0.00030 2.15203 A9 1.97486 0.00012 0.00090 -0.00052 0.00031 1.97516 D1 0.38642 0.00006 -0.00650 0.00669 0.00020 0.38662 D2 -2.85395 -0.00014 0.00529 -0.00896 -0.00367 -2.85761 D3 2.85463 0.00014 -0.00531 0.00915 0.00384 2.85847 D4 -0.38574 -0.00006 0.00648 -0.00650 -0.00003 -0.38577 D5 -1.52078 0.00010 -0.00590 0.00793 0.00203 -1.51874 D6 1.52204 -0.00010 0.00589 -0.00772 -0.00183 1.52021 Item Value Threshold Converged? Maximum Force 0.001326 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.014508 0.001800 NO RMS Displacement 0.004825 0.001200 NO Predicted change in Energy=-1.180610D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.586341 1.465242 0.075569 2 1 0 -0.586531 -0.356660 -0.976618 3 1 0 -0.734311 -0.255440 0.952246 4 5 0 -0.195838 0.328745 -0.060103 5 7 0 1.244110 0.185494 0.187793 6 1 0 1.781309 0.842212 0.741984 7 1 0 1.781394 -0.622441 -0.104704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.103906 0.000000 3 H 1.936802 1.937163 0.000000 4 B 1.209348 1.209306 1.286886 0.000000 5 N 2.236269 2.236299 2.166324 1.468136 0.000000 6 H 2.537329 3.161891 2.752706 2.194562 1.013405 7 H 3.161817 2.537311 2.753290 2.194582 1.013404 6 7 6 H 0.000000 7 H 1.691772 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1 0 1.229416 -1.051667 -0.435536 2 1 0 1.229394 1.052240 -0.434360 3 1 0 1.102151 -0.000954 1.186502 4 5 0 0.768395 0.000095 -0.056350 5 7 0 -0.699209 0.000001 -0.016851 6 1 0 -1.254170 -0.845936 0.041448 7 1 0 -1.254303 0.845836 0.041655 --------------------------------------------------------------------- Rotational constants (GHZ): 91.7745265 22.3410316 20.6615192 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.0388378819 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.38D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\Chemistry\Second Year 2017-18\2nd Year Chemistry Laboratories\Inorganic Computational Lab\NH3BH3\wl4015_nh3bh3_opt_6-31G_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000025 -0.001068 -0.000001 Ang= -0.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7562 S= 0.5031 Keep R1 and R2 ints in memory in canonical form, NReq=3277427. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -82.5686843953 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7563 S= 0.5031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7563, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000032374 0.000148787 0.000038113 2 1 -0.000030777 -0.000104177 -0.000110154 3 1 0.000261896 0.000458144 -0.000789268 4 5 -0.000137115 -0.000609340 0.001045068 5 7 0.000251588 0.000156395 -0.000270121 6 1 -0.000156544 -0.000132525 -0.000019249 7 1 -0.000156674 0.000082716 0.000105611 ------------------------------------------------------------------- Cartesian Forces: Max 0.001045068 RMS 0.000357103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000938295 RMS 0.000231153 Search for a local minimum. Step number 7 out of a maximum of 31 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 3 4 5 6 7 DE= -1.59D-05 DEPred=-1.18D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 1.4270D+00 5.0763D-02 Trust test= 1.34D+00 RLast= 1.69D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00858 0.04568 0.05803 0.08113 Eigenvalues --- 0.14810 0.16000 0.16000 0.16439 0.19959 Eigenvalues --- 0.31297 0.31855 0.34357 0.47688 0.51709 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.97600076D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.65821 -0.77309 0.11489 Iteration 1 RMS(Cart)= 0.00220704 RMS(Int)= 0.00000855 Iteration 2 RMS(Cart)= 0.00000787 RMS(Int)= 0.00000652 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28534 0.00015 0.00116 -0.00051 0.00065 2.28599 R2 2.28526 0.00015 0.00116 -0.00051 0.00064 2.28590 R3 2.43186 -0.00094 -0.00229 -0.00414 -0.00643 2.42543 R4 2.77437 -0.00010 -0.00078 -0.00013 -0.00091 2.77346 R5 1.91506 -0.00018 0.00009 -0.00036 -0.00027 1.91479 R6 1.91506 -0.00018 0.00009 -0.00036 -0.00027 1.91479 A1 2.10986 0.00004 0.00050 -0.00117 -0.00067 2.10919 A2 1.77546 -0.00008 -0.00317 0.00154 -0.00163 1.77383 A3 1.97084 -0.00005 0.00044 -0.00099 -0.00055 1.97028 A4 1.77596 -0.00008 -0.00316 0.00160 -0.00156 1.77440 A5 1.97093 -0.00005 0.00044 -0.00098 -0.00054 1.97039 A6 1.80624 0.00027 0.00478 0.00138 0.00616 1.81240 A7 2.15199 -0.00004 -0.00024 -0.00045 -0.00067 2.15132 A8 2.15203 -0.00004 -0.00024 -0.00045 -0.00067 2.15136 A9 1.97516 0.00007 -0.00018 0.00105 0.00089 1.97605 D1 0.38662 0.00008 0.00289 0.00103 0.00393 0.39055 D2 -2.85761 -0.00002 -0.00466 0.00300 -0.00166 -2.85927 D3 2.85847 0.00002 0.00478 -0.00328 0.00151 2.85997 D4 -0.38577 -0.00008 -0.00277 -0.00130 -0.00408 -0.38985 D5 -1.51874 0.00005 0.00385 -0.00109 0.00276 -1.51598 D6 1.52021 -0.00005 -0.00371 0.00088 -0.00283 1.51738 Item Value Threshold Converged? Maximum Force 0.000938 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.005153 0.001800 NO RMS Displacement 0.002204 0.001200 NO Predicted change in Energy=-4.471164D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.585962 1.464523 0.077017 2 1 0 -0.586144 -0.357517 -0.975319 3 1 0 -0.736747 -0.253863 0.949519 4 5 0 -0.195177 0.327719 -0.058347 5 7 0 1.244946 0.186161 0.186632 6 1 0 1.781400 0.842522 0.741708 7 1 0 1.781477 -0.622393 -0.105044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.104101 0.000000 3 H 1.933092 1.933502 0.000000 4 B 1.209694 1.209645 1.283483 0.000000 5 N 2.235721 2.235756 2.168577 1.467654 0.000000 6 H 2.536356 3.161256 2.754325 2.193620 1.013263 7 H 3.161192 2.536369 2.754881 2.193640 1.013262 6 7 6 H 0.000000 7 H 1.692030 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1 0 1.228474 -1.051774 -0.436035 2 1 0 1.228455 1.052327 -0.434926 3 1 0 1.107548 -0.000953 1.181988 4 5 0 0.767752 0.000100 -0.055697 5 7 0 -0.699393 0.000001 -0.017048 6 1 0 -1.253676 -0.846069 0.043259 7 1 0 -1.253814 0.845961 0.043536 --------------------------------------------------------------------- Rotational constants (GHZ): 91.9286084 22.3535399 20.6629754 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.0492545998 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.37D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "H:\Chemistry\Second Year 2017-18\2nd Year Chemistry Laboratories\Inorganic Computational Lab\NH3BH3\wl4015_nh3bh3_opt_6-31G_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000479 0.000000 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7563 S= 0.5031 Keep R1 and R2 ints in memory in canonical form, NReq=3277427. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -82.5686898203 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7562 S= 0.5031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7562, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000015474 0.000130381 0.000012148 2 1 0.000015600 -0.000075936 -0.000106105 3 1 0.000098626 0.000088674 -0.000152123 4 5 -0.000235315 -0.000147380 0.000253370 5 7 0.000116248 0.000010072 -0.000016707 6 1 -0.000005572 -0.000068450 -0.000032069 7 1 -0.000005062 0.000062639 0.000041485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253370 RMS 0.000107346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201095 RMS 0.000071572 Search for a local minimum. Step number 8 out of a maximum of 31 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 3 4 5 6 7 8 DE= -5.43D-06 DEPred=-4.47D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-02 DXNew= 1.4270D+00 3.5705D-02 Trust test= 1.21D+00 RLast= 1.19D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00878 0.04369 0.05619 0.08084 Eigenvalues --- 0.14274 0.16000 0.16000 0.16807 0.17958 Eigenvalues --- 0.31325 0.31855 0.34505 0.47688 0.52261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.47682647D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26584 -0.34018 0.02999 0.04435 Iteration 1 RMS(Cart)= 0.00040261 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28599 0.00012 0.00013 0.00024 0.00037 2.28636 R2 2.28590 0.00012 0.00013 0.00024 0.00037 2.28627 R3 2.42543 -0.00020 -0.00155 -0.00022 -0.00177 2.42367 R4 2.77346 0.00010 0.00033 0.00023 0.00056 2.77403 R5 1.91479 -0.00006 -0.00017 0.00005 -0.00012 1.91467 R6 1.91479 -0.00006 -0.00017 0.00005 -0.00012 1.91467 A1 2.10919 0.00007 -0.00034 0.00034 0.00000 2.10919 A2 1.77383 0.00004 0.00065 0.00011 0.00077 1.77460 A3 1.97028 -0.00006 -0.00023 -0.00040 -0.00064 1.96965 A4 1.77440 0.00004 0.00067 0.00011 0.00078 1.77518 A5 1.97039 -0.00006 -0.00023 -0.00041 -0.00063 1.96975 A6 1.81240 0.00000 -0.00023 0.00047 0.00024 1.81264 A7 2.15132 0.00002 -0.00017 0.00018 0.00002 2.15134 A8 2.15136 0.00002 -0.00017 0.00018 0.00002 2.15137 A9 1.97605 -0.00005 0.00007 -0.00026 -0.00019 1.97586 D1 0.39055 0.00002 0.00210 -0.00009 0.00201 0.39255 D2 -2.85927 0.00002 -0.00104 0.00113 0.00009 -2.85918 D3 2.85997 -0.00001 0.00099 -0.00051 0.00048 2.86045 D4 -0.38985 -0.00002 -0.00215 0.00071 -0.00144 -0.39128 D5 -1.51598 0.00000 0.00155 -0.00030 0.00125 -1.51474 D6 1.51738 0.00000 -0.00158 0.00092 -0.00066 1.51672 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.000832 0.001800 YES RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-3.386215D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.2097 -DE/DX = 0.0001 ! ! R2 R(2,4) 1.2096 -DE/DX = 0.0001 ! ! R3 R(3,4) 1.2835 -DE/DX = -0.0002 ! ! R4 R(4,5) 1.4677 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.0133 -DE/DX = -0.0001 ! ! R6 R(5,7) 1.0133 -DE/DX = -0.0001 ! ! A1 A(1,4,2) 120.8478 -DE/DX = 0.0001 ! ! A2 A(1,4,3) 101.6332 -DE/DX = 0.0 ! ! A3 A(1,4,5) 112.889 -DE/DX = -0.0001 ! ! A4 A(2,4,3) 101.6657 -DE/DX = 0.0 ! ! A5 A(2,4,5) 112.8947 -DE/DX = -0.0001 ! ! A6 A(3,4,5) 103.8428 -DE/DX = 0.0 ! ! A7 A(4,5,6) 123.2615 -DE/DX = 0.0 ! ! A8 A(4,5,7) 123.2637 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.2195 -DE/DX = 0.0 ! ! D1 D(1,4,5,6) 22.3767 -DE/DX = 0.0 ! ! D2 D(1,4,5,7) -163.8243 -DE/DX = 0.0 ! ! D3 D(2,4,5,6) 163.8644 -DE/DX = 0.0 ! ! D4 D(2,4,5,7) -22.3366 -DE/DX = 0.0 ! ! D5 D(3,4,5,6) -86.8594 -DE/DX = 0.0 ! ! D6 D(3,4,5,7) 86.9396 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.585962 1.464523 0.077017 2 1 0 -0.586144 -0.357517 -0.975319 3 1 0 -0.736747 -0.253863 0.949519 4 5 0 -0.195177 0.327719 -0.058347 5 7 0 1.244946 0.186161 0.186632 6 1 0 1.781400 0.842522 0.741708 7 1 0 1.781477 -0.622393 -0.105044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.104101 0.000000 3 H 1.933092 1.933502 0.000000 4 B 1.209694 1.209645 1.283483 0.000000 5 N 2.235721 2.235756 2.168577 1.467654 0.000000 6 H 2.536356 3.161256 2.754325 2.193620 1.013263 7 H 3.161192 2.536369 2.754881 2.193640 1.013262 6 7 6 H 0.000000 7 H 1.692030 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1 0 1.228474 -1.051774 -0.436035 2 1 0 1.228455 1.052327 -0.434926 3 1 0 1.107548 -0.000953 1.181988 4 5 0 0.767752 0.000100 -0.055697 5 7 0 -0.699393 0.000001 -0.017048 6 1 0 -1.253676 -0.846069 0.043259 7 1 0 -1.253814 0.845961 0.043536 --------------------------------------------------------------------- Rotational constants (GHZ): 91.9286084 22.3535399 20.6629754 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (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) (A) (A) (A) (A) Beta Orbitals: 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) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -14.38536 -6.70332 -0.89967 -0.54306 -0.53375 Alpha occ. eigenvalues -- -0.40084 -0.36856 -0.30487 -0.25583 Alpha virt. eigenvalues -- 0.05844 0.12112 0.16670 0.19728 0.22285 Alpha virt. eigenvalues -- 0.24299 0.43172 0.43528 0.52489 0.67369 Alpha virt. eigenvalues -- 0.69041 0.70160 0.77329 0.82518 0.85501 Alpha virt. eigenvalues -- 0.86370 0.95289 0.97133 1.16366 1.22366 Alpha virt. eigenvalues -- 1.36489 1.41376 1.68493 1.68862 1.72769 Alpha virt. eigenvalues -- 1.87625 2.02606 2.05391 2.11849 2.23123 Alpha virt. eigenvalues -- 2.23140 2.30185 2.44450 2.47249 2.51476 Alpha virt. eigenvalues -- 2.61199 2.62959 2.70003 2.90217 2.95829 Alpha virt. eigenvalues -- 3.11313 3.22034 3.30719 3.47829 3.63431 Alpha virt. eigenvalues -- 4.06259 Beta occ. eigenvalues -- -14.37325 -6.70327 -0.86966 -0.53029 -0.52527 Beta occ. eigenvalues -- -0.37682 -0.31034 -0.29649 Beta virt. eigenvalues -- -0.13285 0.06522 0.12437 0.18305 0.20279 Beta virt. eigenvalues -- 0.22751 0.25170 0.43711 0.44078 0.52867 Beta virt. eigenvalues -- 0.68760 0.70807 0.73668 0.77474 0.85550 Beta virt. eigenvalues -- 0.86222 0.87773 0.97419 0.97914 1.17907 Beta virt. eigenvalues -- 1.23813 1.37295 1.43598 1.69514 1.70678 Beta virt. eigenvalues -- 1.74329 1.90646 2.04691 2.08534 2.12357 Beta virt. eigenvalues -- 2.23941 2.25360 2.32266 2.46221 2.49228 Beta virt. eigenvalues -- 2.53337 2.62281 2.64845 2.71766 2.91446 Beta virt. eigenvalues -- 2.99004 3.12208 3.22789 3.31936 3.48409 Beta virt. eigenvalues -- 3.63744 4.08076 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.714744 -0.014181 -0.019698 0.401959 -0.023869 -0.002831 2 H -0.014181 0.714696 -0.019679 0.402035 -0.023862 0.003386 3 H -0.019698 -0.019679 0.768461 0.293975 -0.028191 0.001332 4 B 0.401959 0.402035 0.293975 3.586414 0.370099 -0.031846 5 N -0.023869 -0.023862 -0.028191 0.370099 6.466591 0.343816 6 H -0.002831 0.003386 0.001332 -0.031846 0.343816 0.437205 7 H 0.003386 -0.002833 0.001336 -0.031841 0.343817 -0.028964 7 1 H 0.003386 2 H -0.002833 3 H 0.001336 4 B -0.031841 5 N 0.343817 6 H -0.028964 7 H 0.437194 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.066897 0.006738 -0.026827 0.014153 -0.002804 0.000458 2 H 0.006738 0.066590 -0.026759 0.014107 -0.002786 -0.000018 3 H -0.026827 -0.026759 0.401558 0.046808 -0.046444 -0.000422 4 B 0.014153 0.014107 0.046808 -0.035649 -0.067678 0.001561 5 N -0.002804 -0.002786 -0.046444 -0.067678 0.727349 -0.002533 6 H 0.000458 -0.000018 -0.000422 0.001561 -0.002533 -0.021526 7 H -0.000017 0.000459 -0.000422 0.001560 -0.002533 0.001555 7 1 H -0.000017 2 H 0.000459 3 H -0.000422 4 B 0.001560 5 N -0.002533 6 H 0.001555 7 H -0.021529 Mulliken charges and spin densities: 1 2 1 H -0.059510 0.058599 2 H -0.059562 0.058330 3 H 0.002463 0.347492 4 B 0.009205 -0.025139 5 N -0.448401 0.602570 6 H 0.277901 -0.020925 7 H 0.277904 -0.020927 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 4 B -0.107403 0.439282 5 N 0.107403 0.560718 Electronic spatial extent (au): = 100.7000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1931 Y= -0.0008 Z= 0.4782 Tot= 3.2287 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.5014 YY= -13.9526 ZZ= -15.7564 XY= -0.0009 XZ= 0.2754 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9021 YY= 0.4509 ZZ= -1.3529 XY= -0.0009 XZ= 0.2754 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.6906 YYY= -0.0017 ZZZ= 0.5127 XYY= -6.7179 XXY= -0.0010 XXZ= 0.9131 XZZ= -2.7230 YZZ= -0.0003 YYZ= 0.3688 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -83.7434 YYYY= -32.5157 ZZZZ= -26.9982 XXXY= -0.0025 XXXZ= 0.5311 YYYX= -0.0009 YYYZ= 0.0009 ZZZX= 0.6248 ZZZY= -0.0005 XXYY= -17.8918 XXZZ= -19.6725 YYZZ= -10.4934 XXYZ= 0.0004 YYXZ= -0.0359 ZZXY= -0.0007 N-N= 3.604925459984D+01 E-N=-2.631394371767D+02 KE= 8.174237255340D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.02423 108.30209 38.64488 36.12569 2 H(1) 0.02412 107.82182 38.47350 35.96549 3 H(1) 0.14279 638.26272 227.74800 212.90153 4 B(11) -0.02821 -40.46407 -14.43859 -13.49736 5 N(14) 0.09113 29.44554 10.50690 9.82197 6 H(1) -0.00965 -43.11438 -15.38428 -14.38141 7 H(1) -0.00965 -43.11792 -15.38555 -14.38259 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003114 0.010060 -0.006946 2 Atom -0.003118 0.010056 -0.006939 3 Atom -0.005157 -0.013133 0.018290 4 Atom -0.019859 -0.057151 0.077010 5 Atom -0.636717 -0.658795 1.295512 6 Atom -0.021789 0.036191 -0.014402 7 Atom -0.021773 0.036168 -0.014395 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.010273 -0.001979 0.001737 2 Atom 0.010264 -0.001969 -0.001729 3 Atom -0.000011 0.011640 -0.000043 4 Atom -0.000004 -0.001806 -0.000009 5 Atom -0.000037 0.195556 -0.000300 6 Atom 0.064267 0.002215 -0.006546 7 Atom -0.064282 0.002193 0.006561 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0091 -4.881 -1.742 -1.628 0.8159 0.3985 0.4189 1 H(1) Bbb -0.0068 -3.626 -1.294 -1.210 -0.3217 -0.2890 0.9016 Bcc 0.0159 8.507 3.035 2.838 -0.4804 0.8704 0.1076 Baa -0.0091 -4.876 -1.740 -1.627 0.8166 -0.3991 0.4170 2 H(1) Bbb -0.0068 -3.624 -1.293 -1.209 -0.3203 0.2878 0.9026 Bcc 0.0159 8.500 3.033 2.835 0.4802 0.8706 -0.1072 Baa -0.0131 -7.007 -2.500 -2.337 -0.0014 1.0000 0.0019 3 H(1) Bbb -0.0100 -5.311 -1.895 -1.772 0.9246 0.0020 -0.3810 Bcc 0.0231 12.318 4.395 4.109 0.3810 -0.0012 0.9246 Baa -0.0572 -9.785 -3.492 -3.264 0.0001 1.0000 0.0001 4 B(11) Bbb -0.0199 -3.406 -1.215 -1.136 0.9998 -0.0001 0.0186 Bcc 0.0770 13.191 4.707 4.400 -0.0186 -0.0001 0.9998 Baa -0.6588 -25.408 -9.066 -8.475 0.0028 1.0000 -0.0001 5 N(14) Bbb -0.6563 -25.312 -9.032 -8.443 0.9950 -0.0028 -0.0997 Bcc 1.3151 50.721 18.098 16.919 0.0997 -0.0002 0.9950 Baa -0.0639 -34.091 -12.165 -11.372 0.8332 -0.5421 -0.1090 6 H(1) Bbb -0.0140 -7.474 -2.667 -2.493 0.1168 -0.0201 0.9930 Bcc 0.0779 41.566 14.832 13.865 0.5405 0.8401 -0.0466 Baa -0.0639 -34.095 -12.166 -11.373 0.8331 0.5423 -0.1088 7 H(1) Bbb -0.0140 -7.473 -2.667 -2.493 0.1168 0.0198 0.9930 Bcc 0.0779 41.569 14.833 13.866 -0.5406 0.8400 0.0469 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-148|FOpt|UB3LYP|6-31G(d,p)|B1H5N1(2)|WL4015 |02-May-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine||NH3BH3 optimisation||0,2|H,-0.585962323,1.4645226982,0.077 0170597|H,-0.5861436674,-0.3575167577,-0.975319272|H,-0.7367465454,-0. 2538628179,0.949519304|B,-0.1951773905,0.3277190625,-0.0583467583|N,1. 2449462222,0.1861612144,0.1866315834|H,1.7813996359,0.8425219941,0.741 708436|H,1.7814773082,-0.6223931437,-0.1050436928||Version=EM64W-G09Re vD.01|State=2-A|HF=-82.5686898|S2=0.756246|S2-1=0.|S2A=0.750018|RMSD=7 .566e-009|RMSF=1.073e-004|Dipole=1.2072381,-0.197546,0.3422065|Quadrup ole=0.6913579,-0.0058697,-0.6854882,-0.0418633,0.0710736,0.5900382|PG= C01 [X(B1H5N1)]||@ DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 6 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 02 19:41:10 2018.