Entering Link 1 = C:\G09W\l1.exe PID= 2976. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 19-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\cjl10\3rdyearlab\NH3BH3\NH3BH3freqCLu.chk ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) nosymm geom=connectivity integral=gr id=ultrafine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- NH3BH3 freq ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.19917 1.40545 0.13318 H -1.19939 -0.16182 -0.77174 H -1.19945 -0.16187 1.03804 B 0.84594 0.36052 0.13318 H 1.23928 -0.20298 1.09243 H 1.23928 -0.18846 -0.83445 H 1.23928 1.473 0.14156 N -0.80406 0.36052 0.13318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.1171 estimate D2E/DX2 ! ! R2 R(2,8) 1.1171 estimate D2E/DX2 ! ! R3 R(3,8) 1.1171 estimate D2E/DX2 ! ! R4 R(4,5) 1.18 estimate D2E/DX2 ! ! R5 R(4,6) 1.18 estimate D2E/DX2 ! ! R6 R(4,7) 1.18 estimate D2E/DX2 ! ! R7 R(4,8) 1.65 estimate D2E/DX2 ! ! A1 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A2 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A3 A(5,4,8) 109.4712 estimate D2E/DX2 ! ! A4 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,4,8) 109.4712 estimate D2E/DX2 ! ! A6 A(7,4,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,8,2) 108.191 estimate D2E/DX2 ! ! A8 A(1,8,3) 108.1922 estimate D2E/DX2 ! ! A9 A(1,8,4) 110.7128 estimate D2E/DX2 ! ! A10 A(2,8,3) 108.193 estimate D2E/DX2 ! ! A11 A(2,8,4) 110.7248 estimate D2E/DX2 ! ! A12 A(3,8,4) 110.7282 estimate D2E/DX2 ! ! D1 D(5,4,8,1) 120.4318 estimate D2E/DX2 ! ! D2 D(5,4,8,2) -119.5737 estimate D2E/DX2 ! ! D3 D(5,4,8,3) 0.4335 estimate D2E/DX2 ! ! D4 D(6,4,8,1) -119.5682 estimate D2E/DX2 ! ! D5 D(6,4,8,2) 0.4263 estimate D2E/DX2 ! ! D6 D(6,4,8,3) 120.4335 estimate D2E/DX2 ! ! D7 D(7,4,8,1) 0.4318 estimate D2E/DX2 ! ! D8 D(7,4,8,2) 120.4263 estimate D2E/DX2 ! ! D9 D(7,4,8,3) -119.5665 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.199172 1.405452 0.133179 2 1 0 -1.199394 -0.161821 -0.771743 3 1 0 -1.199453 -0.161866 1.038042 4 5 0 0.845942 0.360521 0.133179 5 1 0 1.239275 -0.202981 1.092425 6 1 0 1.239275 -0.188459 -0.834452 7 1 0 1.239275 1.473004 0.141563 8 7 0 -0.804058 0.360521 0.133179 --------------------------------------------------------------------- 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 2.296600 2.296764 2.296803 0.000000 5 H 3.074612 3.069841 2.439681 1.180000 0.000000 6 H 3.069672 2.439621 3.074790 1.180000 1.926932 7 H 2.439397 3.074718 3.069832 1.180000 1.926932 8 N 1.117137 1.117146 1.117140 1.650000 2.326564 6 7 8 6 H 0.000000 7 H 1.926932 0.000000 8 N 2.326564 2.326564 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 71.7559915 17.2259348 17.2259025 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.5170719574 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2764848. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.1983621511 A.U. after 11 cycles Convg = 0.5524D-08 -V/T = 2.0140 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.43668 -6.65805 -0.91195 -0.52021 -0.52021 Alpha occ. eigenvalues -- -0.49718 -0.35602 -0.25620 -0.25620 Alpha virt. eigenvalues -- -0.00223 0.06476 0.06476 0.19839 0.23611 Alpha virt. eigenvalues -- 0.23612 0.26529 0.45367 0.45368 0.48250 Alpha virt. eigenvalues -- 0.67094 0.69553 0.69555 0.71782 0.78379 Alpha virt. eigenvalues -- 0.78381 0.83983 0.93587 0.93588 1.04915 Alpha virt. eigenvalues -- 1.17330 1.17333 1.43194 1.56096 1.56100 Alpha virt. eigenvalues -- 1.64662 1.81932 1.81933 1.95646 2.03060 Alpha virt. eigenvalues -- 2.03062 2.10629 2.19699 2.19699 2.28122 Alpha virt. eigenvalues -- 2.46781 2.46784 2.57159 2.57435 2.63374 Alpha virt. eigenvalues -- 2.63376 2.81316 2.81317 2.92551 3.14024 Alpha virt. eigenvalues -- 3.22743 3.22744 3.33446 3.33446 3.62615 Alpha virt. eigenvalues -- 4.04452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.429120 -0.017978 -0.017978 -0.018553 0.002221 0.002191 2 H -0.017978 0.429126 -0.017980 -0.018548 0.002191 -0.004886 3 H -0.017978 -0.017980 0.429124 -0.018547 -0.004885 0.002221 4 B -0.018553 -0.018548 -0.018547 3.618340 0.422751 0.422752 5 H 0.002221 0.002191 -0.004885 0.422751 0.752402 -0.021549 6 H 0.002191 -0.004886 0.002221 0.422752 -0.021549 0.752405 7 H -0.004885 0.002221 0.002191 0.422753 -0.021554 -0.021555 8 N 0.317172 0.317168 0.317168 0.172665 -0.024462 -0.024462 7 8 1 H -0.004885 0.317172 2 H 0.002221 0.317168 3 H 0.002191 0.317168 4 B 0.422753 0.172665 5 H -0.021554 -0.024462 6 H -0.021555 -0.024462 7 H 0.752416 -0.024465 8 N -0.024465 6.550315 Mulliken atomic charges: 1 1 H 0.308692 2 H 0.308686 3 H 0.308686 4 B -0.003612 5 H -0.107115 6 H -0.107117 7 H -0.107122 8 N -0.601100 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 B -0.324965 8 N 0.324965 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 129.4895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8532 Y= 0.0002 Z= -0.0001 Tot= 5.8532 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.4740 YY= -15.2875 ZZ= -15.2876 XY= -2.1101 XZ= -0.7795 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1243 YY= 0.0622 ZZ= 0.0621 XY= -2.1101 XZ= -0.7795 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.7363 YYY= -15.4900 ZZZ= -6.0972 XYY= -8.0900 XXY= -5.5796 XXZ= -2.0606 XZZ= -7.4337 YZZ= -6.5558 YYZ= -2.0468 XYZ= -0.2809 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.9516 YYYY= -43.9682 ZZZZ= -35.1740 XXXY= -5.3110 XXXZ= -1.9629 YYYX= -10.4496 YYYZ= -2.0746 ZZZX= -2.9334 ZZZY= -2.6153 XXYY= -24.3142 XXZZ= -22.5754 YYZZ= -14.1986 XXYZ= -0.7432 YYXZ= -1.0863 ZZXY= -0.4320 N-N= 3.951707195737D+01 E-N=-2.710084865088D+02 KE= 8.205363968604D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.017964318 -0.059983797 -0.000019141 2 1 0.017985022 0.029966754 0.051958883 3 1 0.017989205 0.030004099 -0.051933120 4 5 0.009575931 -0.000009226 0.000001858 5 1 -0.002630596 -0.008240578 0.013990779 6 1 -0.002630939 -0.007996041 -0.014132262 7 1 -0.002632380 0.016237843 0.000141327 8 7 -0.055620560 0.000020947 -0.000008325 ------------------------------------------------------------------- Cartesian Forces: Max 0.059983797 RMS 0.025625495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062464291 RMS 0.021481805 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.05483 0.05484 0.05715 0.05715 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20635 0.26185 0.26185 0.26185 Eigenvalues --- 0.31855 0.31856 0.31856 RFO step: Lambda=-3.79068955D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.888 Iteration 1 RMS(Cart)= 0.06036885 RMS(Int)= 0.00132739 Iteration 2 RMS(Cart)= 0.00174817 RMS(Int)= 0.00042239 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00042239 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 -0.06246 0.00000 -0.15559 -0.15559 1.95550 R2 2.11110 -0.06246 0.00000 -0.15560 -0.15560 1.95550 R3 2.11109 -0.06246 0.00000 -0.15559 -0.15559 1.95550 R4 2.22988 0.01443 0.00000 0.04275 0.04275 2.27263 R5 2.22988 0.01443 0.00000 0.04275 0.04275 2.27263 R6 2.22988 0.01443 0.00000 0.04275 0.04275 2.27263 R7 3.11805 0.00168 0.00000 0.00611 0.00611 3.12416 A1 1.91063 0.00880 0.00000 0.03948 0.03855 1.94918 A2 1.91063 0.00880 0.00000 0.03949 0.03855 1.94918 A3 1.91063 -0.00880 0.00000 -0.03948 -0.04033 1.87031 A4 1.91063 0.00880 0.00000 0.03949 0.03855 1.94919 A5 1.91063 -0.00880 0.00000 -0.03948 -0.04033 1.87030 A6 1.91063 -0.00880 0.00000 -0.03950 -0.04035 1.87028 A7 1.88829 -0.00465 0.00000 -0.02084 -0.02103 1.86726 A8 1.88831 -0.00465 0.00000 -0.02085 -0.02103 1.86728 A9 1.93230 0.00446 0.00000 0.02000 0.01981 1.95211 A10 1.88832 -0.00465 0.00000 -0.02085 -0.02103 1.86729 A11 1.93251 0.00444 0.00000 0.01993 0.01974 1.95225 A12 1.93257 0.00444 0.00000 0.01991 0.01972 1.95229 D1 2.10193 0.00001 0.00000 0.00028 0.00028 2.10221 D2 -2.08695 0.00001 0.00000 0.00031 0.00031 -2.08664 D3 0.00757 0.00001 0.00000 0.00028 0.00028 0.00784 D4 -2.08686 0.00001 0.00000 0.00029 0.00029 -2.08657 D5 0.00744 0.00002 0.00000 0.00032 0.00032 0.00776 D6 2.10196 0.00001 0.00000 0.00028 0.00028 2.10224 D7 0.00754 0.00001 0.00000 0.00029 0.00029 0.00782 D8 2.10184 0.00002 0.00000 0.00031 0.00031 2.10215 D9 -2.08683 0.00001 0.00000 0.00028 0.00028 -2.08655 Item Value Threshold Converged? Maximum Force 0.062464 0.000015 NO RMS Force 0.021482 0.000010 NO Maximum Displacement 0.159542 0.000060 NO RMS Displacement 0.060598 0.000040 NO Predicted change in Energy=-2.042021D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.180097 1.321026 0.133021 2 1 0 -1.180250 -0.119743 -0.698542 3 1 0 -1.180294 -0.119511 0.965000 4 5 0 0.858218 0.360515 0.133179 5 1 0 1.213042 -0.221639 1.123884 6 1 0 1.213045 -0.206384 -0.866333 7 1 0 1.213046 1.509568 0.141988 8 7 0 -0.795018 0.360539 0.133173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.663524 0.000000 3 H 1.663531 1.663541 0.000000 4 B 2.253288 2.253388 2.253415 0.000000 5 H 3.014754 3.009895 2.400777 1.202622 0.000000 6 H 3.009787 2.400734 3.014862 1.202623 1.990275 7 H 2.400576 3.014799 3.009871 1.202623 1.990276 8 N 1.034805 1.034806 1.034805 1.653236 2.313600 6 7 8 6 H 0.000000 7 H 1.990277 0.000000 8 N 2.313597 2.313583 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 74.5266087 17.4693102 17.4692910 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3353126077 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2764848. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2200333332 A.U. after 10 cycles Convg = 0.7490D-08 -V/T = 2.0109 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.005416554 -0.012285854 -0.000018523 2 1 0.005422561 0.006122778 0.010650474 3 1 0.005423710 0.006157118 -0.010628929 4 5 0.011870959 -0.000004152 0.000001056 5 1 -0.002208886 -0.002063258 0.003476194 6 1 -0.002208886 -0.001978626 -0.003525173 7 1 -0.002209349 0.004042139 0.000048909 8 7 -0.021506663 0.000009854 -0.000004008 ------------------------------------------------------------------- Cartesian Forces: Max 0.021506663 RMS 0.007094680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013420643 RMS 0.004972388 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.17D-02 DEPred=-2.04D-02 R= 1.06D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9993D-01 Trust test= 1.06D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05274 0.05275 0.06142 0.06142 Eigenvalues --- 0.15483 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16247 0.20470 0.26185 0.26185 0.26245 Eigenvalues --- 0.31855 0.31856 0.32107 RFO step: Lambda=-4.71492871D-04 EMin= 2.29999982D-03 Quartic linear search produced a step of 0.22162. Iteration 1 RMS(Cart)= 0.01637396 RMS(Int)= 0.00037418 Iteration 2 RMS(Cart)= 0.00027608 RMS(Int)= 0.00025877 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00025877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95550 -0.01342 -0.03448 -0.00041 -0.03489 1.92060 R2 1.95550 -0.01342 -0.03448 -0.00042 -0.03490 1.92060 R3 1.95550 -0.01342 -0.03448 -0.00041 -0.03490 1.92060 R4 2.27263 0.00321 0.00947 0.00009 0.00957 2.28220 R5 2.27263 0.00321 0.00947 0.00010 0.00957 2.28220 R6 2.27263 0.00321 0.00947 0.00009 0.00957 2.28220 R7 3.12416 0.00524 0.00136 0.02866 0.03002 3.15418 A1 1.94918 0.00374 0.00854 0.01273 0.02068 1.96986 A2 1.94918 0.00374 0.00854 0.01273 0.02067 1.96986 A3 1.87031 -0.00411 -0.00894 -0.01399 -0.02343 1.84687 A4 1.94919 0.00374 0.00854 0.01273 0.02067 1.96986 A5 1.87030 -0.00411 -0.00894 -0.01399 -0.02343 1.84687 A6 1.87028 -0.00411 -0.00894 -0.01399 -0.02344 1.84685 A7 1.86726 0.00045 -0.00466 0.01229 0.00757 1.87483 A8 1.86728 0.00045 -0.00466 0.01228 0.00756 1.87484 A9 1.95211 -0.00041 0.00439 -0.01130 -0.00698 1.94513 A10 1.86729 0.00045 -0.00466 0.01227 0.00755 1.87484 A11 1.95225 -0.00041 0.00437 -0.01134 -0.00703 1.94522 A12 1.95229 -0.00042 0.00437 -0.01135 -0.00705 1.94524 D1 2.10221 0.00001 0.00006 0.00253 0.00259 2.10481 D2 -2.08664 0.00001 0.00007 0.00256 0.00263 -2.08402 D3 0.00784 0.00001 0.00006 0.00252 0.00258 0.01043 D4 -2.08657 0.00001 0.00006 0.00253 0.00259 -2.08398 D5 0.00776 0.00001 0.00007 0.00256 0.00263 0.01039 D6 2.10224 0.00001 0.00006 0.00252 0.00258 2.10483 D7 0.00782 0.00001 0.00006 0.00253 0.00259 0.01042 D8 2.10215 0.00001 0.00007 0.00256 0.00263 2.10478 D9 -2.08655 0.00001 0.00006 0.00252 0.00258 -2.08397 Item Value Threshold Converged? Maximum Force 0.013421 0.000015 NO RMS Force 0.004972 0.000010 NO Maximum Displacement 0.027410 0.000060 NO RMS Displacement 0.016491 0.000040 NO Predicted change in Energy=-1.319327D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.170013 1.306522 0.131561 2 1 0 -1.170128 -0.113759 -0.685241 3 1 0 -1.170159 -0.110992 0.953161 4 5 0 0.870713 0.360514 0.133179 5 1 0 1.199887 -0.229218 1.134361 6 1 0 1.199895 -0.211672 -0.878131 7 1 0 1.199906 1.522424 0.143311 8 7 0 -0.798408 0.360555 0.133168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.638403 0.000000 3 H 1.638405 1.638405 0.000000 4 B 2.249332 2.249395 2.249410 0.000000 5 H 2.996754 2.990193 2.379901 1.207686 0.000000 6 H 2.990127 2.379875 2.996820 1.207687 2.012569 7 H 2.379762 2.996775 2.990170 1.207687 2.012568 8 N 1.016339 1.016338 1.016338 1.669121 2.311580 6 7 8 6 H 0.000000 7 H 2.012569 0.000000 8 N 2.311577 2.311559 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 74.4572861 17.3750698 17.3750674 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4248160092 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2764848. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2212631248 A.U. after 9 cycles Convg = 0.5775D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000075772 0.001242668 -0.000030092 2 1 0.000077504 -0.000649198 -0.001062161 3 1 0.000078179 -0.000596288 0.001092665 4 5 0.006940994 -0.000001522 0.000000446 5 1 -0.000877354 -0.000507876 0.000817153 6 1 -0.000877298 -0.000453491 -0.000848534 7 1 -0.000877090 0.000961340 0.000031392 8 7 -0.004540707 0.000004367 -0.000000869 ------------------------------------------------------------------- Cartesian Forces: Max 0.006940994 RMS 0.001809037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004309252 RMS 0.001138626 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.23D-03 DEPred=-1.32D-03 R= 9.32D-01 SS= 1.41D+00 RLast= 9.02D-02 DXNew= 8.4853D-01 2.7065D-01 Trust test= 9.32D-01 RLast= 9.02D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05348 0.05349 0.06386 0.06386 Eigenvalues --- 0.12847 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16278 0.19290 0.26185 0.26185 0.26232 Eigenvalues --- 0.31855 0.31856 0.48439 RFO step: Lambda=-1.86362682D-04 EMin= 2.29952400D-03 Quartic linear search produced a step of 0.11220. Iteration 1 RMS(Cart)= 0.00615551 RMS(Int)= 0.00009267 Iteration 2 RMS(Cart)= 0.00007866 RMS(Int)= 0.00006155 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92060 0.00113 -0.00392 0.00388 -0.00004 1.92057 R2 1.92060 0.00113 -0.00392 0.00388 -0.00003 1.92057 R3 1.92060 0.00113 -0.00392 0.00388 -0.00004 1.92057 R4 2.28220 0.00069 0.00107 0.00279 0.00386 2.28606 R5 2.28220 0.00069 0.00107 0.00279 0.00386 2.28606 R6 2.28220 0.00069 0.00107 0.00278 0.00386 2.28606 R7 3.15418 0.00431 0.00337 0.02144 0.02481 3.17899 A1 1.96986 0.00125 0.00232 0.00770 0.00988 1.97974 A2 1.96986 0.00125 0.00232 0.00770 0.00987 1.97973 A3 1.84687 -0.00146 -0.00263 -0.00902 -0.01177 1.83511 A4 1.96986 0.00125 0.00232 0.00770 0.00987 1.97973 A5 1.84687 -0.00146 -0.00263 -0.00902 -0.01177 1.83510 A6 1.84685 -0.00146 -0.00263 -0.00901 -0.01176 1.83508 A7 1.87483 0.00050 0.00085 0.00300 0.00385 1.87868 A8 1.87484 0.00050 0.00085 0.00300 0.00384 1.87868 A9 1.94513 -0.00047 -0.00078 -0.00278 -0.00357 1.94156 A10 1.87484 0.00051 0.00085 0.00300 0.00383 1.87867 A11 1.94522 -0.00047 -0.00079 -0.00281 -0.00361 1.94161 A12 1.94524 -0.00047 -0.00079 -0.00282 -0.00362 1.94162 D1 2.10481 0.00002 0.00029 0.00546 0.00575 2.11055 D2 -2.08402 0.00002 0.00029 0.00547 0.00577 -2.07825 D3 0.01043 0.00002 0.00029 0.00545 0.00574 0.01617 D4 -2.08398 0.00002 0.00029 0.00546 0.00575 -2.07823 D5 0.01039 0.00002 0.00029 0.00547 0.00577 0.01615 D6 2.10483 0.00002 0.00029 0.00545 0.00574 2.11057 D7 0.01042 0.00002 0.00029 0.00546 0.00575 0.01616 D8 2.10478 0.00002 0.00029 0.00547 0.00577 2.11054 D9 -2.08397 0.00002 0.00029 0.00545 0.00574 -2.07822 Item Value Threshold Converged? Maximum Force 0.004309 0.000015 NO RMS Force 0.001139 0.000010 NO Maximum Displacement 0.019311 0.000060 NO RMS Displacement 0.006166 0.000040 NO Predicted change in Energy=-1.096092D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.169529 1.307825 0.128278 2 1 0 -1.169616 -0.117258 -0.684727 3 1 0 -1.169638 -0.108800 0.955931 4 5 0 0.880931 0.360514 0.133179 5 1 0 1.196937 -0.234446 1.137970 6 1 0 1.196950 -0.212186 -0.884461 7 1 0 1.196974 1.528159 0.146034 8 7 0 -0.801317 0.360565 0.133166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.640682 0.000000 3 H 1.640682 1.640679 0.000000 4 B 2.258718 2.258757 2.258763 0.000000 5 H 2.999707 2.989403 2.376890 1.209728 0.000000 6 H 2.989364 2.376876 2.999745 1.209729 2.022554 7 H 2.376804 2.999718 2.989385 1.209728 2.022552 8 N 1.016320 1.016320 1.016320 1.682249 2.314453 6 7 8 6 H 0.000000 7 H 2.022553 0.000000 8 N 2.314450 2.314435 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.9330818 17.2167386 17.2167364 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3019470276 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=2764848. SCF Done: E(RB3LYP) = -83.2214111933 A.U. after 7 cycles Convg = 0.5135D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000135945 0.000930556 -0.000047928 2 1 -0.000134679 -0.000506821 -0.000782083 3 1 -0.000134418 -0.000423963 0.000830186 4 5 0.003469144 -0.000000384 0.000000071 5 1 -0.000278724 0.000132886 -0.000292780 6 1 -0.000278675 0.000187286 0.000261430 7 1 -0.000278365 -0.000320189 0.000031398 8 7 -0.002228338 0.000000628 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.003469144 RMS 0.000917514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002633379 RMS 0.000610936 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.48D-04 DEPred=-1.10D-04 R= 1.35D+00 SS= 1.41D+00 RLast= 4.18D-02 DXNew= 8.4853D-01 1.2546D-01 Trust test= 1.35D+00 RLast= 4.18D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.05387 0.05387 0.06506 0.06506 Eigenvalues --- 0.08442 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16128 0.18884 0.26185 0.26185 0.28098 Eigenvalues --- 0.31855 0.31856 0.46171 RFO step: Lambda=-3.64640021D-05 EMin= 2.26682211D-03 Quartic linear search produced a step of 0.62211. Iteration 1 RMS(Cart)= 0.00967330 RMS(Int)= 0.00006778 Iteration 2 RMS(Cart)= 0.00005443 RMS(Int)= 0.00003973 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92057 0.00092 -0.00002 0.00096 0.00094 1.92151 R2 1.92057 0.00092 -0.00002 0.00096 0.00094 1.92151 R3 1.92057 0.00092 -0.00002 0.00096 0.00094 1.92151 R4 2.28606 -0.00038 0.00240 -0.00307 -0.00066 2.28539 R5 2.28606 -0.00038 0.00240 -0.00307 -0.00066 2.28539 R6 2.28606 -0.00038 0.00240 -0.00307 -0.00067 2.28539 R7 3.17899 0.00263 0.01543 0.01028 0.02571 3.20470 A1 1.97974 0.00021 0.00614 -0.00099 0.00506 1.98480 A2 1.97973 0.00021 0.00614 -0.00099 0.00506 1.98479 A3 1.83511 -0.00025 -0.00732 0.00119 -0.00620 1.82890 A4 1.97973 0.00021 0.00614 -0.00099 0.00506 1.98480 A5 1.83510 -0.00025 -0.00732 0.00120 -0.00620 1.82890 A6 1.83508 -0.00025 -0.00732 0.00120 -0.00619 1.82889 A7 1.87868 0.00020 0.00239 0.00035 0.00274 1.88141 A8 1.87868 0.00020 0.00239 0.00035 0.00273 1.88141 A9 1.94156 -0.00019 -0.00222 -0.00032 -0.00255 1.93901 A10 1.87867 0.00020 0.00239 0.00035 0.00273 1.88141 A11 1.94161 -0.00019 -0.00224 -0.00033 -0.00259 1.93903 A12 1.94162 -0.00019 -0.00225 -0.00034 -0.00259 1.93903 D1 2.11055 0.00003 0.00358 0.01554 0.01911 2.12967 D2 -2.07825 0.00003 0.00359 0.01554 0.01913 -2.05912 D3 0.01617 0.00003 0.00357 0.01554 0.01911 0.03528 D4 -2.07823 0.00003 0.00358 0.01554 0.01911 -2.05912 D5 0.01615 0.00003 0.00359 0.01554 0.01912 0.03528 D6 2.11057 0.00003 0.00357 0.01554 0.01911 2.12968 D7 0.01616 0.00003 0.00358 0.01554 0.01911 0.03528 D8 2.11054 0.00003 0.00359 0.01554 0.01913 2.12967 D9 -2.07822 0.00003 0.00357 0.01554 0.01911 -2.05912 Item Value Threshold Converged? Maximum Force 0.002633 0.000015 NO RMS Force 0.000611 0.000010 NO Maximum Displacement 0.020679 0.000060 NO RMS Displacement 0.009676 0.000040 NO Predicted change in Energy=-4.249031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.172187 1.309116 0.117335 2 1 0 -1.172248 -0.127382 -0.680372 3 1 0 -1.172262 -0.099970 0.962520 4 5 0 0.889636 0.360515 0.133179 5 1 0 1.198299 -0.242878 1.134796 6 1 0 1.198317 -0.205222 -0.890174 7 1 0 1.198356 1.529621 0.154923 8 7 0 -0.806220 0.360572 0.133164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.643126 0.000000 3 H 1.643125 1.643121 0.000000 4 B 2.269627 2.269642 2.269642 0.000000 5 H 3.010501 2.987921 2.381106 1.209377 0.000000 6 H 2.987906 2.381104 3.010514 1.209377 2.025319 7 H 2.381073 3.010505 2.987911 1.209376 2.025316 8 N 1.016818 1.016817 1.016817 1.695855 2.320671 6 7 8 6 H 0.000000 7 H 2.025317 0.000000 8 N 2.320670 2.320662 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.7242350 17.0308148 17.0308126 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1751024812 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2764848. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2214632336 A.U. after 9 cycles Convg = 0.2307D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000079351 0.000307810 -0.000095688 2 1 -0.000079173 -0.000236797 -0.000219218 3 1 -0.000079072 -0.000070994 0.000314707 4 5 0.000486412 0.000000105 -0.000000145 5 1 -0.000037844 0.000139826 -0.000374012 6 1 -0.000037955 0.000254065 0.000308038 7 1 -0.000037778 -0.000393755 0.000065991 8 7 -0.000135240 -0.000000259 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486412 RMS 0.000210988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000389195 RMS 0.000185877 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.20D-05 DEPred=-4.25D-05 R= 1.22D+00 SS= 1.41D+00 RLast= 6.47D-02 DXNew= 8.4853D-01 1.9415D-01 Trust test= 1.22D+00 RLast= 6.47D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00181 0.05414 0.05414 0.06569 0.06569 Eigenvalues --- 0.09033 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16115 0.18471 0.26185 0.26185 0.28116 Eigenvalues --- 0.31855 0.31856 0.41388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.51939843D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27033 -0.27033 Iteration 1 RMS(Cart)= 0.01498346 RMS(Int)= 0.00012702 Iteration 2 RMS(Cart)= 0.00013009 RMS(Int)= 0.00000459 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000459 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92151 0.00032 0.00025 0.00047 0.00072 1.92223 R2 1.92151 0.00032 0.00025 0.00047 0.00073 1.92223 R3 1.92151 0.00032 0.00025 0.00047 0.00072 1.92223 R4 2.28539 -0.00039 -0.00018 -0.00121 -0.00139 2.28400 R5 2.28539 -0.00039 -0.00018 -0.00121 -0.00139 2.28400 R6 2.28539 -0.00039 -0.00018 -0.00121 -0.00139 2.28400 R7 3.20470 0.00037 0.00695 0.00244 0.00940 3.21410 A1 1.98480 -0.00007 0.00137 0.00017 0.00153 1.98633 A2 1.98479 -0.00007 0.00137 0.00017 0.00153 1.98632 A3 1.82890 0.00009 -0.00168 -0.00021 -0.00190 1.82700 A4 1.98480 -0.00007 0.00137 0.00017 0.00153 1.98632 A5 1.82890 0.00009 -0.00168 -0.00021 -0.00190 1.82700 A6 1.82889 0.00009 -0.00167 -0.00021 -0.00189 1.82700 A7 1.88141 0.00004 0.00074 0.00034 0.00107 1.88249 A8 1.88141 0.00004 0.00074 0.00034 0.00107 1.88249 A9 1.93901 -0.00003 -0.00069 -0.00032 -0.00101 1.93800 A10 1.88141 0.00004 0.00074 0.00034 0.00108 1.88248 A11 1.93903 -0.00003 -0.00070 -0.00032 -0.00102 1.93801 A12 1.93903 -0.00003 -0.00070 -0.00032 -0.00102 1.93801 D1 2.12967 0.00005 0.00517 0.02753 0.03270 2.16237 D2 -2.05912 0.00005 0.00517 0.02753 0.03270 -2.02642 D3 0.03528 0.00005 0.00517 0.02753 0.03270 0.06797 D4 -2.05912 0.00005 0.00517 0.02753 0.03270 -2.02642 D5 0.03528 0.00005 0.00517 0.02753 0.03270 0.06798 D6 2.12968 0.00005 0.00517 0.02753 0.03270 2.16237 D7 0.03528 0.00005 0.00517 0.02753 0.03270 0.06798 D8 2.12967 0.00005 0.00517 0.02753 0.03270 2.16237 D9 -2.05912 0.00005 0.00517 0.02753 0.03270 -2.02642 Item Value Threshold Converged? Maximum Force 0.000389 0.000015 NO RMS Force 0.000186 0.000010 NO Maximum Displacement 0.035374 0.000060 NO RMS Displacement 0.014986 0.000040 NO Predicted change in Energy=-1.055724D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.173262 1.309348 0.098615 2 1 0 -1.173313 -0.143709 -0.671215 3 1 0 -1.173325 -0.083875 0.972082 4 5 0 0.892713 0.360516 0.133179 5 1 0 1.198970 -0.255767 1.126767 6 1 0 1.198988 -0.191826 -0.897321 7 1 0 1.199035 1.529112 0.170100 8 7 0 -0.808115 0.360574 0.133163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.644389 0.000000 3 H 1.644388 1.644386 0.000000 4 B 2.273703 2.273710 2.273709 0.000000 5 H 3.022278 2.978762 2.383538 1.208642 0.000000 6 H 2.978755 2.383538 3.022282 1.208642 2.025098 7 H 2.383526 3.022280 2.978756 1.208641 2.025094 8 N 1.017201 1.017201 1.017200 1.700827 2.322824 6 7 8 6 H 0.000000 7 H 2.025096 0.000000 8 N 2.322823 2.322820 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.6889470 16.9634348 16.9634315 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1305846916 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2764848. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2214860503 A.U. after 8 cycles Convg = 0.9341D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000011440 -0.000086061 -0.000167846 2 1 -0.000011327 -0.000102273 0.000158510 3 1 -0.000011409 0.000188630 0.000009461 4 5 -0.000675791 -0.000000002 -0.000000268 5 1 0.000068123 -0.000040712 -0.000196986 6 1 0.000067864 0.000191010 0.000063067 7 1 0.000067983 -0.000149939 0.000133872 8 7 0.000505996 -0.000000653 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675791 RMS 0.000199494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000471820 RMS 0.000131724 Search for a local minimum. Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.28D-05 DEPred=-1.06D-05 R= 2.16D+00 SS= 1.41D+00 RLast= 9.87D-02 DXNew= 8.4853D-01 2.9611D-01 Trust test= 2.16D+00 RLast= 9.87D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- -0.19332 0.00034 0.05425 0.05425 0.06588 Eigenvalues --- 0.06588 0.14973 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16060 0.22431 0.26185 0.26185 Eigenvalues --- 0.31855 0.31856 0.37805 Use linear search instead of GDIIS. RFO step: Lambda=-1.93317143D-01 EMin=-1.93316086D-01 Mixed 1 eigenvectors in step. Raw Step.Grad= 2.71D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.43D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.06573560 RMS(Int)= 0.05376513 Iteration 2 RMS(Cart)= 0.05400954 RMS(Int)= 0.01594205 Iteration 3 RMS(Cart)= 0.02252789 RMS(Int)= 0.00067028 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92223 -0.00007 0.00000 -0.11547 -0.11547 1.80676 R2 1.92223 -0.00007 0.00000 -0.11566 -0.11566 1.80657 R3 1.92223 -0.00007 0.00000 -0.11555 -0.11555 1.80668 R4 2.28400 -0.00012 0.00000 0.13788 0.13788 2.42188 R5 2.28400 -0.00012 0.00000 0.13789 0.13789 2.42189 R6 2.28400 -0.00012 0.00000 0.13794 0.13794 2.42194 R7 3.21410 -0.00047 0.00000 -0.48286 -0.48286 2.73123 A1 1.98633 -0.00011 0.00000 -0.03499 -0.03629 1.95003 A2 1.98632 -0.00011 0.00000 -0.03498 -0.03627 1.95005 A3 1.82700 0.00014 0.00000 0.04364 0.04246 1.86946 A4 1.98632 -0.00011 0.00000 -0.03494 -0.03623 1.95010 A5 1.82700 0.00014 0.00000 0.04355 0.04238 1.86938 A6 1.82700 0.00014 0.00000 0.04333 0.04216 1.86916 A7 1.88249 -0.00004 0.00000 -0.04333 -0.04403 1.83845 A8 1.88249 -0.00004 0.00000 -0.04340 -0.04411 1.83838 A9 1.93800 0.00004 0.00000 0.04085 0.04005 1.97805 A10 1.88248 -0.00004 0.00000 -0.04354 -0.04425 1.83823 A11 1.93801 0.00004 0.00000 0.04118 0.04037 1.97838 A12 1.93801 0.00004 0.00000 0.04132 0.04052 1.97852 D1 2.16237 0.00010 0.00000 0.03272 0.03272 2.19509 D2 -2.02642 0.00010 0.00000 0.03270 0.03270 -1.99372 D3 0.06797 0.00010 0.00000 0.03274 0.03274 0.10071 D4 -2.02642 0.00010 0.00000 0.03277 0.03278 -1.99364 D5 0.06798 0.00010 0.00000 0.03276 0.03276 0.10073 D6 2.16237 0.00010 0.00000 0.03279 0.03280 2.19517 D7 0.06798 0.00010 0.00000 0.03275 0.03275 0.10073 D8 2.16237 0.00010 0.00000 0.03273 0.03273 2.19510 D9 -2.02642 0.00010 0.00000 0.03277 0.03277 -1.99365 Item Value Threshold Converged? Maximum Force 0.000472 0.000015 NO RMS Force 0.000132 0.000010 NO Maximum Displacement 0.281781 0.000060 NO RMS Displacement 0.115277 0.000040 NO Predicted change in Energy=-3.506269D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.080376 1.236999 0.083083 2 1 0 -1.080668 -0.120946 -0.600661 3 1 0 -1.080822 -0.034218 0.917069 4 5 0 0.743601 0.360467 0.133180 5 1 0 1.120681 -0.297642 1.166239 6 1 0 1.120594 -0.205102 -0.953343 7 1 0 1.120388 1.584299 0.186631 8 7 0 -0.701706 0.360515 0.133171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.520368 0.000000 3 H 1.520370 1.520205 0.000000 4 B 2.024280 2.024410 2.024544 0.000000 5 H 2.893614 2.828267 2.231164 1.281604 0.000000 6 H 2.828092 2.230924 2.893765 1.281610 2.121601 7 H 2.230404 2.893499 2.828156 1.281636 2.121634 8 N 0.956098 0.955995 0.956054 1.445306 2.195790 6 7 8 6 H 0.000000 7 H 2.121673 0.000000 8 N 2.195726 2.195571 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.6059688 21.3528055 21.3523735 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 43.2279605639 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2764820. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.1861609023 A.U. after 10 cycles Convg = 0.5706D-08 -V/T = 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.022989894 0.062757630 -0.004194861 2 1 -0.023044628 -0.035062692 -0.052371047 3 1 -0.023015691 -0.027767995 0.056507318 4 5 0.114449896 0.000003846 0.000006550 5 1 -0.003226765 0.012378532 -0.020233857 6 1 -0.003219872 0.011336135 0.020837586 7 1 -0.003200680 -0.023721037 -0.000605598 8 7 -0.035752365 0.000075581 0.000053909 ------------------------------------------------------------------- Cartesian Forces: Max 0.114449896 RMS 0.035105872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.104802578 RMS 0.030650192 Search for a local minimum. Step number 7 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 6 ITU= 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.99454. Iteration 1 RMS(Cart)= 0.06507601 RMS(Int)= 0.05299312 Iteration 2 RMS(Cart)= 0.05276317 RMS(Int)= 0.01516187 Iteration 3 RMS(Cart)= 0.02143952 RMS(Int)= 0.00000363 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.80676 0.06686 0.11484 0.00000 0.11484 1.92160 R2 1.80657 0.06699 0.11503 0.00000 0.11503 1.92160 R3 1.80668 0.06692 0.11492 0.00000 0.11492 1.92160 R4 2.42188 -0.02362 -0.13713 0.00000 -0.13713 2.28475 R5 2.42189 -0.02362 -0.13714 0.00000 -0.13714 2.28476 R6 2.42194 -0.02362 -0.13719 0.00000 -0.13719 2.28475 R7 2.73123 0.10480 0.48023 0.00000 0.48023 3.21146 A1 1.95003 -0.00470 0.03610 0.00000 0.03610 1.98614 A2 1.95005 -0.00471 0.03607 0.00000 0.03608 1.98613 A3 1.86946 0.00516 -0.04223 0.00000 -0.04222 1.82724 A4 1.95010 -0.00471 0.03603 0.00000 0.03604 1.98613 A5 1.86938 0.00517 -0.04215 0.00000 -0.04214 1.82724 A6 1.86916 0.00521 -0.04193 0.00000 -0.04192 1.82724 A7 1.83845 0.00341 0.04379 0.00000 0.04380 1.88225 A8 1.83838 0.00342 0.04387 0.00000 0.04387 1.88225 A9 1.97805 -0.00300 -0.03983 0.00000 -0.03983 1.93822 A10 1.83823 0.00344 0.04401 0.00000 0.04401 1.88225 A11 1.97838 -0.00303 -0.04015 0.00000 -0.04015 1.93823 A12 1.97852 -0.00305 -0.04030 0.00000 -0.04029 1.93823 D1 2.19509 0.00034 -0.03254 0.00000 -0.03254 2.16255 D2 -1.99372 0.00033 -0.03252 0.00000 -0.03252 -2.02624 D3 0.10071 0.00034 -0.03256 0.00000 -0.03256 0.06815 D4 -1.99364 0.00033 -0.03260 0.00000 -0.03260 -2.02624 D5 0.10073 0.00033 -0.03258 0.00000 -0.03258 0.06816 D6 2.19517 0.00033 -0.03262 0.00000 -0.03262 2.16255 D7 0.10073 0.00033 -0.03257 0.00000 -0.03257 0.06815 D8 2.19510 0.00033 -0.03255 0.00000 -0.03255 2.16255 D9 -1.99365 0.00033 -0.03259 0.00000 -0.03259 -2.02624 Item Value Threshold Converged? Maximum Force 0.104803 0.000015 NO RMS Force 0.030650 0.000010 NO Maximum Displacement 0.280262 0.000060 NO RMS Displacement 0.114649 0.000040 NO Predicted change in Energy=-6.103826D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.172764 1.308950 0.098524 2 1 0 -1.172815 -0.143591 -0.670826 3 1 0 -1.172828 -0.083598 0.971783 4 5 0 0.891909 0.360516 0.133179 5 1 0 1.198544 -0.255998 1.126991 6 1 0 1.198563 -0.191903 -0.897634 7 1 0 1.198607 1.529423 0.170189 8 7 0 -0.807524 0.360573 0.133163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.643708 0.000000 3 H 1.643707 1.643704 0.000000 4 B 2.272356 2.272363 2.272362 0.000000 5 H 3.021574 2.977941 2.382692 1.209040 0.000000 6 H 2.977932 2.382690 3.021580 1.209040 2.025640 7 H 2.382675 3.021576 2.977934 1.209040 2.025636 8 N 1.016867 1.016867 1.016867 1.699433 2.322104 6 7 8 6 H 0.000000 7 H 2.025638 0.000000 8 N 2.322102 2.322099 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.6894548 16.9838627 16.9838597 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1451955653 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2764848. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2214867314 A.U. after 11 cycles Convg = 0.3804D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000096959 0.000203258 -0.000179731 2 1 -0.000096972 -0.000257401 -0.000086586 3 1 -0.000096921 0.000054160 0.000266210 4 5 -0.000358691 0.000000060 -0.000000260 5 1 0.000047219 0.000042329 -0.000332637 6 1 0.000046980 0.000266989 0.000202807 7 1 0.000047133 -0.000309014 0.000129789 8 7 0.000508212 -0.000000381 0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508212 RMS 0.000202088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000283007 RMS 0.000156656 Search for a local minimum. Step number 8 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 6 8 ITU= 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00153 0.05422 0.05422 0.06586 0.06586 Eigenvalues --- 0.07401 0.12374 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16170 0.20226 0.26185 0.26185 Eigenvalues --- 0.31855 0.31856 0.36774 RFO step: Lambda=-1.58789871D-03 EMin=-1.52868149D-03 Mixed 1 eigenvectors in step. Raw Step.Grad= 1.84D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.78D-06. Quartic linear search produced a step of -0.07376. Iteration 1 RMS(Cart)= 0.09117566 RMS(Int)= 0.00472636 Iteration 2 RMS(Cart)= 0.00484144 RMS(Int)= 0.00000944 Iteration 3 RMS(Cart)= 0.00001034 RMS(Int)= 0.00000032 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92160 0.00023 0.00005 0.00257 0.00261 1.92422 R2 1.92160 0.00023 0.00005 0.00256 0.00261 1.92421 R3 1.92160 0.00023 0.00005 0.00256 0.00261 1.92421 R4 2.28475 -0.00028 -0.00006 0.00394 0.00389 2.28864 R5 2.28476 -0.00028 -0.00006 0.00394 0.00388 2.28864 R6 2.28475 -0.00028 -0.00006 0.00395 0.00389 2.28864 R7 3.21146 -0.00022 0.00019 -0.00490 -0.00471 3.20675 A1 1.98614 -0.00014 0.00001 0.00071 0.00072 1.98686 A2 1.98613 -0.00014 0.00001 0.00070 0.00071 1.98684 A3 1.82724 0.00017 -0.00002 -0.00087 -0.00089 1.82635 A4 1.98613 -0.00014 0.00001 0.00071 0.00073 1.98686 A5 1.82724 0.00017 -0.00002 -0.00088 -0.00090 1.82634 A6 1.82724 0.00017 -0.00002 -0.00088 -0.00090 1.82634 A7 1.88225 -0.00001 0.00002 0.00094 0.00096 1.88321 A8 1.88225 -0.00001 0.00002 0.00093 0.00095 1.88320 A9 1.93822 0.00001 -0.00002 -0.00087 -0.00089 1.93733 A10 1.88225 -0.00001 0.00002 0.00094 0.00095 1.88320 A11 1.93823 0.00001 -0.00002 -0.00090 -0.00091 1.93732 A12 1.93823 0.00001 -0.00002 -0.00089 -0.00090 1.93733 D1 2.16255 0.00010 -0.00001 0.19997 0.19996 2.36250 D2 -2.02624 0.00010 -0.00001 0.19997 0.19996 -1.82628 D3 0.06815 0.00010 -0.00001 0.19997 0.19995 0.26811 D4 -2.02624 0.00010 -0.00001 0.19997 0.19996 -1.82628 D5 0.06816 0.00010 -0.00001 0.19998 0.19996 0.26812 D6 2.16255 0.00010 -0.00001 0.19997 0.19996 2.36251 D7 0.06815 0.00010 -0.00001 0.19997 0.19996 0.26812 D8 2.16255 0.00010 -0.00001 0.19998 0.19997 2.36252 D9 -2.02624 0.00010 -0.00001 0.19997 0.19996 -1.82628 Item Value Threshold Converged? Maximum Force 0.000283 0.000015 NO RMS Force 0.000157 0.000010 NO Maximum Displacement 0.215346 0.000060 NO RMS Displacement 0.091215 0.000040 NO Predicted change in Energy=-4.589588D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.171102 1.299518 -0.015432 2 1 0 -1.171139 -0.237565 -0.605679 3 1 0 -1.171154 0.019809 1.020590 4 5 0 0.890725 0.360515 0.133179 5 1 0 1.196833 -0.334325 1.076709 6 1 0 1.196846 -0.109196 -0.940328 7 1 0 1.196897 1.525041 0.263169 8 7 0 -0.806215 0.360576 0.133162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646516 0.000000 3 H 1.646511 1.646509 0.000000 4 B 2.270450 2.270439 2.270446 0.000000 5 H 3.077228 2.906387 2.394979 1.211096 0.000000 6 H 2.906387 2.394958 3.077217 1.211096 2.029562 7 H 2.394973 3.077218 2.906385 1.211099 2.029554 8 N 1.018251 1.018247 1.018249 1.696940 2.320640 6 7 8 6 H 0.000000 7 H 2.029565 0.000000 8 N 2.320630 2.320633 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4182461 17.0204233 17.0204063 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1382346048 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2764848. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2219138865 A.U. after 9 cycles Convg = 0.5133D-08 -V/T = 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000175090 -0.000920695 -0.000479910 2 1 0.000174232 0.000043059 0.001035876 3 1 0.000175091 0.000875698 -0.000555581 4 5 -0.000144529 0.000000861 -0.000000360 5 1 -0.000145958 0.000254054 -0.001190375 6 1 -0.000145931 0.000904006 0.000815209 7 1 -0.000145669 -0.001158353 0.000374294 8 7 0.000057674 0.000001371 0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190375 RMS 0.000572033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001110476 RMS 0.000523358 Search for a local minimum. Step number 9 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- -0.00139 0.05432 0.05432 0.06595 0.06595 Eigenvalues --- 0.07396 0.11712 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16154 0.19970 0.26185 0.26185 Eigenvalues --- 0.31855 0.31856 0.36482 Use linear search instead of GDIIS. RFO step: Lambda=-2.04935961D-03 EMin=-1.39189058D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09133491 RMS(Int)= 0.07564202 Iteration 2 RMS(Cart)= 0.06076040 RMS(Int)= 0.00209718 Iteration 3 RMS(Cart)= 0.00215270 RMS(Int)= 0.00000485 Iteration 4 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000451 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92422 -0.00084 0.00000 -0.00984 -0.00984 1.91437 R2 1.92421 -0.00084 0.00000 -0.00981 -0.00981 1.91439 R3 1.92421 -0.00084 0.00000 -0.00983 -0.00983 1.91438 R4 2.28864 -0.00111 0.00000 -0.01441 -0.01441 2.27423 R5 2.28864 -0.00111 0.00000 -0.01441 -0.01441 2.27423 R6 2.28864 -0.00111 0.00000 -0.01441 -0.01441 2.27423 R7 3.20675 -0.00058 0.00000 -0.01084 -0.01084 3.19591 A1 1.98686 -0.00016 0.00000 -0.00290 -0.00291 1.98395 A2 1.98684 -0.00016 0.00000 -0.00290 -0.00291 1.98393 A3 1.82635 0.00019 0.00000 0.00360 0.00359 1.82994 A4 1.98686 -0.00016 0.00000 -0.00290 -0.00291 1.98395 A5 1.82634 0.00019 0.00000 0.00361 0.00360 1.82994 A6 1.82634 0.00019 0.00000 0.00364 0.00363 1.82997 A7 1.88321 -0.00013 0.00000 -0.00271 -0.00272 1.88049 A8 1.88320 -0.00013 0.00000 -0.00272 -0.00272 1.88048 A9 1.93733 0.00012 0.00000 0.00258 0.00258 1.93991 A10 1.88320 -0.00013 0.00000 -0.00269 -0.00269 1.88051 A11 1.93732 0.00012 0.00000 0.00255 0.00255 1.93987 A12 1.93733 0.00012 0.00000 0.00256 0.00256 1.93989 D1 2.36250 0.00037 0.00000 0.33321 0.33321 2.69571 D2 -1.82628 0.00037 0.00000 0.33320 0.33320 -1.49308 D3 0.26811 0.00037 0.00000 0.33321 0.33321 0.60132 D4 -1.82628 0.00037 0.00000 0.33320 0.33320 -1.49308 D5 0.26812 0.00037 0.00000 0.33320 0.33320 0.60131 D6 2.36251 0.00037 0.00000 0.33321 0.33321 2.69571 D7 0.26812 0.00037 0.00000 0.33321 0.33321 0.60132 D8 2.36252 0.00037 0.00000 0.33320 0.33320 2.69572 D9 -1.82628 0.00037 0.00000 0.33321 0.33321 -1.49307 Item Value Threshold Converged? Maximum Force 0.001110 0.000015 NO RMS Force 0.000523 0.000010 NO Maximum Displacement 0.348745 0.000060 NO RMS Displacement 0.151605 0.000040 NO Predicted change in Energy=-1.867160D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.169447 1.245675 -0.197438 2 1 0 -1.169467 -0.368279 -0.468061 3 1 0 -1.169474 0.204357 1.064979 4 5 0 0.887215 0.360521 0.133177 5 1 0 1.195576 -0.447151 0.970388 6 1 0 1.195602 0.039298 -0.984879 7 1 0 1.195675 1.489376 0.414040 8 7 0 -0.803988 0.360577 0.133164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.636486 0.000000 3 H 1.636472 1.636498 0.000000 4 B 2.263330 2.263311 2.263319 0.000000 5 H 3.134137 2.769258 2.454969 1.203471 0.000000 6 H 2.769271 2.454948 3.134126 1.203468 2.014871 7 H 2.455015 3.134148 2.769283 1.203473 2.014859 8 N 1.013043 1.013054 1.013048 1.691203 2.313358 6 7 8 6 H 0.000000 7 H 2.014870 0.000000 8 N 2.313352 2.313381 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 74.4244687 17.1282025 17.1281600 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3119685586 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2764848. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2232623587 A.U. after 10 cycles Convg = 0.4962D-08 -V/T = 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000996319 0.003590439 -0.002230328 2 1 -0.000994746 -0.003718398 -0.001988094 3 1 -0.000995783 0.000133848 0.004219571 4 5 -0.002473982 0.000000680 0.000001838 5 1 -0.000078754 -0.002232394 0.001339943 6 1 -0.000077888 -0.000045500 -0.002604011 7 1 -0.000079868 0.002276830 0.001261468 8 7 0.005697341 -0.000005505 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.005697341 RMS 0.002192575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004224262 RMS 0.001761695 Search for a local minimum. Step number 10 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.35D-03 DEPred=-1.87D-03 R= 7.22D-01 SS= 1.41D+00 RLast= 1.00D+00 DXNew= 8.4853D-01 3.0005D+00 Trust test= 7.22D-01 RLast= 1.00D+00 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -1.81390 0.00000 0.05405 0.05405 0.06558 Eigenvalues --- 0.06558 0.07792 0.15965 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.19918 0.26185 0.26185 Eigenvalues --- 0.31855 0.31856 0.32201 RFO step: Lambda=-1.81394307D+00 EMin=-1.81389703D+00 Mixed 1 eigenvectors in step. Raw Step.Grad= 5.48D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.84D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11401307 RMS(Int)= 0.01913666 Iteration 2 RMS(Cart)= 0.01899993 RMS(Int)= 0.00161340 Iteration 3 RMS(Cart)= 0.00006280 RMS(Int)= 0.00161231 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00161231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91437 0.00422 0.00000 0.25814 0.25814 2.17252 R2 1.91439 0.00421 0.00000 0.25748 0.25748 2.17188 R3 1.91438 0.00422 0.00000 0.25784 0.25784 2.17222 R4 2.27423 0.00241 0.00000 0.19666 0.19666 2.47089 R5 2.27423 0.00241 0.00000 0.19674 0.19674 2.47096 R6 2.27423 0.00241 0.00000 0.19666 0.19666 2.47090 R7 3.19591 -0.00271 0.00000 -0.12276 -0.12276 3.07315 A1 1.98395 0.00080 0.00000 0.05304 0.04894 2.03289 A2 1.98393 0.00080 0.00000 0.05314 0.04902 2.03296 A3 1.82994 -0.00099 0.00000 -0.06535 -0.06792 1.76202 A4 1.98395 0.00080 0.00000 0.05311 0.04900 2.03295 A5 1.82994 -0.00099 0.00000 -0.06537 -0.06794 1.76200 A6 1.82997 -0.00099 0.00000 -0.06559 -0.06816 1.76180 A7 1.88049 0.00054 0.00000 0.03696 0.03633 1.91683 A8 1.88048 0.00054 0.00000 0.03703 0.03641 1.91689 A9 1.93991 -0.00051 0.00000 -0.03495 -0.03557 1.90434 A10 1.88051 0.00054 0.00000 0.03687 0.03625 1.91676 A11 1.93987 -0.00051 0.00000 -0.03481 -0.03542 1.90445 A12 1.93989 -0.00051 0.00000 -0.03485 -0.03547 1.90442 D1 2.69571 0.00050 0.00000 0.00678 0.00678 2.70249 D2 -1.49308 0.00050 0.00000 0.00677 0.00677 -1.48631 D3 0.60132 0.00049 0.00000 0.00672 0.00672 0.60804 D4 -1.49308 0.00050 0.00000 0.00679 0.00678 -1.48630 D5 0.60131 0.00050 0.00000 0.00678 0.00677 0.60809 D6 2.69571 0.00049 0.00000 0.00673 0.00673 2.70244 D7 0.60132 0.00050 0.00000 0.00676 0.00676 0.60809 D8 2.69572 0.00049 0.00000 0.00675 0.00675 2.70247 D9 -1.49307 0.00049 0.00000 0.00671 0.00671 -1.48636 Item Value Threshold Converged? Maximum Force 0.004224 0.000015 NO RMS Force 0.001762 0.000010 NO Maximum Displacement 0.264658 0.000060 NO RMS Displacement 0.127265 0.000040 NO Predicted change in Energy=-3.317118D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.121257 1.376616 -0.251072 2 1 0 -1.121333 -0.479952 -0.554436 3 1 0 -1.121352 0.185252 1.205030 4 5 0 0.881327 0.360474 0.133179 5 1 0 1.129797 -0.533309 1.054627 6 1 0 1.129813 0.009346 -1.101617 7 1 0 1.129609 1.605407 0.446492 8 7 0 -0.744914 0.360538 0.133165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.881190 0.000000 3 H 1.881378 1.881015 0.000000 4 B 2.278276 2.278109 2.278221 0.000000 5 H 3.227989 2.767584 2.367831 1.307537 0.000000 6 H 2.767702 2.367801 3.227895 1.307576 2.223480 7 H 2.367560 3.227588 2.767498 1.307543 2.223496 8 N 1.149647 1.149308 1.149489 1.626241 2.272135 6 7 8 6 H 0.000000 7 H 2.223523 0.000000 8 N 2.272141 2.271940 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 59.1140457 17.8956027 17.8951493 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 38.7961727751 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2764848. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.1776915124 A.U. after 11 cycles Convg = 0.8857D-08 -V/T = 2.0184 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.016413912 -0.069144374 0.024494508 2 1 0.016390845 0.055691318 0.047558479 3 1 0.016409169 0.013367334 -0.072067826 4 5 0.009591472 0.000007073 -0.000005180 5 1 0.002200056 0.022521154 -0.025100334 6 1 0.002198947 0.010483222 0.032061846 7 1 0.002223393 -0.033000194 -0.006951702 8 7 -0.065427795 0.000074467 0.000010209 ------------------------------------------------------------------- Cartesian Forces: Max 0.072067826 RMS 0.032096143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.074670889 RMS 0.027812990 Search for a local minimum. Step number 11 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 10 ITU= 0 1 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.95611. Iteration 1 RMS(Cart)= 0.11729105 RMS(Int)= 0.01631107 Iteration 2 RMS(Cart)= 0.01710889 RMS(Int)= 0.00008529 Iteration 3 RMS(Cart)= 0.00004772 RMS(Int)= 0.00006754 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.17252 -0.07467 -0.24681 0.00000 -0.24681 1.92570 R2 2.17188 -0.07455 -0.24618 0.00000 -0.24618 1.92570 R3 2.17222 -0.07461 -0.24652 0.00000 -0.24652 1.92570 R4 2.47089 -0.03267 -0.18802 0.00000 -0.18802 2.28286 R5 2.47096 -0.03267 -0.18810 0.00000 -0.18810 2.28286 R6 2.47090 -0.03266 -0.18803 0.00000 -0.18803 2.28287 R7 3.07315 0.01621 0.11737 0.00000 0.11737 3.19052 A1 2.03289 -0.00951 -0.04679 0.00000 -0.04663 1.98626 A2 2.03296 -0.00952 -0.04687 0.00000 -0.04671 1.98624 A3 1.76202 0.01521 0.06494 0.00000 0.06507 1.82709 A4 2.03295 -0.00952 -0.04684 0.00000 -0.04669 1.98626 A5 1.76200 0.01521 0.06496 0.00000 0.06508 1.82708 A6 1.76180 0.01525 0.06517 0.00000 0.06530 1.82710 A7 1.91683 -0.00923 -0.03474 0.00000 -0.03471 1.88211 A8 1.91689 -0.00923 -0.03481 0.00000 -0.03478 1.88210 A9 1.90434 0.00936 0.03401 0.00000 0.03403 1.93837 A10 1.91676 -0.00922 -0.03466 0.00000 -0.03463 1.88212 A11 1.90445 0.00935 0.03387 0.00000 0.03389 1.93834 A12 1.90442 0.00935 0.03391 0.00000 0.03394 1.93836 D1 2.70249 0.00106 -0.00648 0.00000 -0.00648 2.69600 D2 -1.48631 0.00106 -0.00648 0.00000 -0.00648 -1.49279 D3 0.60804 0.00106 -0.00643 0.00000 -0.00643 0.60161 D4 -1.48630 0.00106 -0.00649 0.00000 -0.00649 -1.49278 D5 0.60809 0.00106 -0.00648 0.00000 -0.00648 0.60161 D6 2.70244 0.00106 -0.00643 0.00000 -0.00643 2.69601 D7 0.60809 0.00106 -0.00647 0.00000 -0.00647 0.60162 D8 2.70247 0.00106 -0.00646 0.00000 -0.00646 2.69601 D9 -1.48636 0.00106 -0.00641 0.00000 -0.00641 -1.49277 Item Value Threshold Converged? Maximum Force 0.074671 0.000015 NO RMS Force 0.027813 0.000010 NO Maximum Displacement 0.253123 0.000060 NO RMS Displacement 0.121824 0.000040 NO Predicted change in Energy=-5.450044D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.167645 1.251358 -0.199823 2 1 0 -1.167673 -0.373169 -0.471776 3 1 0 -1.167677 0.203585 1.071083 4 5 0 0.886866 0.360515 0.133176 5 1 0 1.193061 -0.450865 0.974167 6 1 0 1.193087 0.037871 -0.989983 7 1 0 1.193157 1.494499 0.415360 8 7 0 -0.801485 0.360579 0.133164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.647132 0.000000 3 H 1.647128 1.647137 0.000000 4 B 2.263958 2.263932 2.263945 0.000000 5 H 3.138272 2.769450 2.451690 1.208039 0.000000 6 H 2.769469 2.451668 3.138258 1.208038 2.024042 7 H 2.451724 3.138265 2.769471 1.208041 2.024033 8 N 1.019039 1.019035 1.019037 1.688351 2.311697 6 7 8 6 H 0.000000 7 H 2.024044 0.000000 8 N 2.311691 2.311710 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.6374753 17.1602130 17.1601870 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2338636678 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2764848. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2233801205 A.U. after 11 cycles Convg = 0.5434D-08 -V/T = 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000430324 -0.001125820 -0.000492813 2 1 0.000427538 0.000134515 0.001219423 3 1 0.000429008 0.000987196 -0.000727430 4 5 -0.001462590 0.000000828 0.000001271 5 1 -0.000169369 -0.000837974 -0.000134358 6 1 -0.000168801 0.000534517 -0.000658623 7 1 -0.000169980 0.000302659 0.000791131 8 7 0.000683870 0.000004079 0.000001398 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462590 RMS 0.000642953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001970740 RMS 0.000611336 Search for a local minimum. Step number 12 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 10 12 ITU= 0 0 1 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.05421 0.05421 0.06587 0.06587 Eigenvalues --- 0.07767 0.15952 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19603 0.24373 0.26185 0.26185 Eigenvalues --- 0.31855 0.31856 0.47582 RFO step: Lambda=-1.56508944D-03 EMin= 4.75305755D-06 Quartic linear search produced a step of -0.01556. Iteration 1 RMS(Cart)= 0.09161390 RMS(Int)= 0.07343893 Iteration 2 RMS(Cart)= 0.05933041 RMS(Int)= 0.00198380 Iteration 3 RMS(Cart)= 0.00203680 RMS(Int)= 0.00000157 Iteration 4 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000024 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92570 -0.00098 -0.00018 0.00281 0.00264 1.92834 R2 1.92570 -0.00097 -0.00018 0.00281 0.00264 1.92834 R3 1.92570 -0.00098 -0.00018 0.00282 0.00264 1.92834 R4 2.28286 0.00043 -0.00013 -0.00260 -0.00273 2.28013 R5 2.28286 0.00043 -0.00013 -0.00260 -0.00273 2.28013 R6 2.28287 0.00043 -0.00013 -0.00260 -0.00274 2.28013 R7 3.19052 -0.00197 0.00008 -0.03232 -0.03224 3.15828 A1 1.98626 0.00032 -0.00004 -0.00017 -0.00020 1.98606 A2 1.98624 0.00032 -0.00004 -0.00016 -0.00020 1.98605 A3 1.82709 -0.00040 0.00004 0.00020 0.00024 1.82733 A4 1.98626 0.00032 -0.00004 -0.00017 -0.00021 1.98605 A5 1.82708 -0.00040 0.00004 0.00021 0.00025 1.82733 A6 1.82710 -0.00040 0.00004 0.00021 0.00026 1.82736 A7 1.88211 0.00008 -0.00003 -0.00109 -0.00112 1.88100 A8 1.88210 0.00008 -0.00003 -0.00108 -0.00110 1.88100 A9 1.93837 -0.00008 0.00002 0.00102 0.00104 1.93942 A10 1.88212 0.00008 -0.00003 -0.00107 -0.00110 1.88103 A11 1.93834 -0.00008 0.00002 0.00102 0.00104 1.93938 A12 1.93836 -0.00008 0.00002 0.00102 0.00105 1.93940 D1 2.69600 0.00051 0.00000 0.32853 0.32852 3.02453 D2 -1.49279 0.00051 0.00000 0.32851 0.32851 -1.16428 D3 0.60161 0.00051 0.00000 0.32852 0.32852 0.93013 D4 -1.49278 0.00051 0.00000 0.32852 0.32852 -1.16427 D5 0.60161 0.00051 0.00000 0.32851 0.32850 0.93011 D6 2.69601 0.00051 0.00000 0.32852 0.32851 3.02452 D7 0.60162 0.00051 0.00000 0.32852 0.32852 0.93014 D8 2.69601 0.00051 0.00000 0.32851 0.32850 3.02452 D9 -1.49277 0.00051 0.00000 0.32852 0.32851 -1.16426 Item Value Threshold Converged? Maximum Force 0.001971 0.000015 NO RMS Force 0.000611 0.000010 NO Maximum Displacement 0.352884 0.000060 NO RMS Displacement 0.149923 0.000040 NO Predicted change in Energy=-1.543610D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.160025 1.169680 -0.368295 2 1 0 -1.160052 -0.478234 -0.316811 3 1 0 -1.160049 0.390323 1.084593 4 5 0 0.878924 0.360518 0.133177 5 1 0 1.185037 -0.552914 0.859679 6 1 0 1.185077 0.188045 -1.021115 7 1 0 1.185144 1.446375 0.560974 8 7 0 -0.792366 0.360578 0.133168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.648718 0.000000 3 H 1.648721 1.648734 0.000000 4 B 2.250229 2.250204 2.250221 0.000000 5 H 3.158254 2.624719 2.537659 1.206594 0.000000 6 H 2.624744 2.537637 3.158249 1.206593 2.021486 7 H 2.537700 3.158255 2.624757 1.206593 2.021480 8 N 1.020434 1.020431 1.020433 1.671290 2.296172 6 7 8 6 H 0.000000 7 H 2.021485 0.000000 8 N 2.296175 2.296197 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.6925922 17.4375139 17.4374860 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3992108462 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2764848. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2245591164 A.U. after 11 cycles Convg = 0.1149D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000717307 -0.001430822 0.000508115 2 1 0.000714850 0.001153649 0.000986617 3 1 0.000716205 0.000273683 -0.001493744 4 5 -0.001006895 0.000000072 0.000000019 5 1 0.000074616 -0.001235521 0.000646666 6 1 0.000074601 0.000057201 -0.001393428 7 1 0.000073245 0.001177958 0.000746309 8 7 -0.001363930 0.000003779 -0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.001493744 RMS 0.000846051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001642850 RMS 0.000738481 Search for a local minimum. Step number 13 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -1.18D-03 DEPred=-1.54D-03 R= 7.64D-01 SS= 1.41D+00 RLast= 9.86D-01 DXNew= 1.4270D+00 2.9583D+00 Trust test= 7.64D-01 RLast= 9.86D-01 DXMaxT set to 1.43D+00 ITU= 1 0 0 1 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00097 0.01418 0.05410 0.05410 0.06584 Eigenvalues --- 0.06585 0.13826 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16037 0.23818 0.26185 0.26185 Eigenvalues --- 0.31855 0.31856 0.42347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-5.29385326D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.57425 -0.57425 Iteration 1 RMS(Cart)= 0.08680753 RMS(Int)= 0.00388084 Iteration 2 RMS(Cart)= 0.00398509 RMS(Int)= 0.00000621 Iteration 3 RMS(Cart)= 0.00000695 RMS(Int)= 0.00000058 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92834 -0.00164 0.00151 -0.01242 -0.01091 1.91743 R2 1.92834 -0.00164 0.00152 -0.01236 -0.01084 1.91749 R3 1.92834 -0.00164 0.00152 -0.01239 -0.01088 1.91746 R4 2.28013 0.00134 -0.00157 0.01572 0.01415 2.29428 R5 2.28013 0.00134 -0.00157 0.01572 0.01416 2.29429 R6 2.28013 0.00134 -0.00157 0.01571 0.01414 2.29427 R7 3.15828 -0.00078 -0.01851 -0.07455 -0.09307 3.06521 A1 1.98606 0.00031 -0.00012 0.00113 0.00101 1.98707 A2 1.98605 0.00031 -0.00011 0.00118 0.00107 1.98711 A3 1.82733 -0.00038 0.00014 -0.00141 -0.00127 1.82606 A4 1.98605 0.00031 -0.00012 0.00114 0.00102 1.98707 A5 1.82733 -0.00038 0.00015 -0.00140 -0.00126 1.82608 A6 1.82736 -0.00038 0.00015 -0.00148 -0.00133 1.82603 A7 1.88100 0.00013 -0.00064 0.00019 -0.00045 1.88054 A8 1.88100 0.00013 -0.00063 0.00023 -0.00040 1.88060 A9 1.93942 -0.00012 0.00060 -0.00023 0.00037 1.93979 A10 1.88103 0.00013 -0.00063 0.00013 -0.00050 1.88052 A11 1.93938 -0.00012 0.00060 -0.00014 0.00046 1.93984 A12 1.93940 -0.00012 0.00060 -0.00015 0.00045 1.93985 D1 3.02453 0.00019 0.18865 -0.00712 0.18153 -3.07713 D2 -1.16428 0.00019 0.18864 -0.00713 0.18151 -0.98276 D3 0.93013 0.00019 0.18865 -0.00716 0.18149 1.11162 D4 -1.16427 0.00019 0.18865 -0.00712 0.18153 -0.98274 D5 0.93011 0.00019 0.18864 -0.00713 0.18151 1.11162 D6 3.02452 0.00019 0.18865 -0.00716 0.18149 -3.07718 D7 0.93014 0.00019 0.18865 -0.00714 0.18151 1.11164 D8 3.02452 0.00019 0.18864 -0.00715 0.18149 -3.07718 D9 -1.16426 0.00019 0.18865 -0.00718 0.18146 -0.98280 Item Value Threshold Converged? Maximum Force 0.001643 0.000015 NO RMS Force 0.000738 0.000010 NO Maximum Displacement 0.194537 0.000060 NO RMS Displacement 0.086743 0.000040 NO Predicted change in Energy=-2.505924D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.134446 1.105720 -0.450261 2 1 0 -1.134578 -0.517234 -0.220426 3 1 0 -1.134536 0.493268 1.070193 4 5 0 0.853528 0.360517 0.133176 5 1 0 1.160045 -0.609163 0.796321 6 1 0 1.160101 0.271030 -1.038150 7 1 0 1.160092 1.419652 0.641337 8 7 0 -0.768514 0.360583 0.133179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.639147 0.000000 3 H 1.639170 1.639149 0.000000 4 B 2.201765 2.201828 2.201822 0.000000 5 H 3.124016 2.511477 2.560363 1.214081 0.000000 6 H 2.511427 2.560388 3.124077 1.214084 2.034704 7 H 2.560282 3.124048 2.511458 1.214074 2.034726 8 N 1.014661 1.014693 1.014678 1.622042 2.258208 6 7 8 6 H 0.000000 7 H 2.034701 0.000000 8 N 2.258226 2.258179 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4530688 18.2855853 18.2855494 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9435961776 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2764848. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2241093163 A.U. after 9 cycles Convg = 0.6078D-08 -V/T = 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001546816 0.002809018 -0.001914884 2 1 -0.001533013 -0.003042181 -0.001464723 3 1 -0.001537697 0.000259997 0.003376665 4 5 0.008997257 -0.000003447 -0.000000427 5 1 0.000980464 0.001425488 -0.000757827 6 1 0.000976430 -0.000054749 0.001613400 7 1 0.000981778 -0.001367888 -0.000851459 8 7 -0.007318403 -0.000026238 -0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.008997257 RMS 0.002789353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011935929 RMS 0.002717739 Search for a local minimum. Step number 14 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 13 DE= 4.50D-04 DEPred=-2.51D-04 R=-1.79D+00 Trust test=-1.79D+00 RLast= 5.53D-01 DXMaxT set to 7.14D-01 ITU= -1 1 0 0 1 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.71766. Iteration 1 RMS(Cart)= 0.06224810 RMS(Int)= 0.00200509 Iteration 2 RMS(Cart)= 0.00205768 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000011 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91743 0.00372 0.00783 0.00000 0.00783 1.92526 R2 1.91749 0.00370 0.00778 0.00000 0.00778 1.92527 R3 1.91746 0.00371 0.00781 0.00000 0.00781 1.92527 R4 2.29428 -0.00130 -0.01015 0.00000 -0.01015 2.28413 R5 2.29429 -0.00131 -0.01016 0.00000 -0.01016 2.28413 R6 2.29427 -0.00130 -0.01015 0.00000 -0.01015 2.28412 R7 3.06521 0.01194 0.06679 0.00000 0.06679 3.13200 A1 1.98707 -0.00151 -0.00073 0.00000 -0.00073 1.98634 A2 1.98711 -0.00152 -0.00077 0.00000 -0.00077 1.98635 A3 1.82606 0.00189 0.00091 0.00000 0.00091 1.82697 A4 1.98707 -0.00151 -0.00073 0.00000 -0.00073 1.98634 A5 1.82608 0.00188 0.00090 0.00000 0.00090 1.82698 A6 1.82603 0.00189 0.00095 0.00000 0.00095 1.82698 A7 1.88054 -0.00021 0.00033 0.00000 0.00033 1.88087 A8 1.88060 -0.00021 0.00029 0.00000 0.00029 1.88089 A9 1.93979 0.00020 -0.00027 0.00000 -0.00027 1.93952 A10 1.88052 -0.00020 0.00036 0.00000 0.00036 1.88088 A11 1.93984 0.00019 -0.00033 0.00000 -0.00033 1.93951 A12 1.93985 0.00019 -0.00032 0.00000 -0.00032 1.93953 D1 -3.07713 -0.00013 -0.13028 0.00000 -0.13028 3.07578 D2 -0.98276 -0.00013 -0.13027 0.00000 -0.13027 -1.11303 D3 1.11162 -0.00013 -0.13025 0.00000 -0.13025 0.98137 D4 -0.98274 -0.00013 -0.13028 0.00000 -0.13028 -1.11301 D5 1.11162 -0.00013 -0.13026 0.00000 -0.13026 0.98136 D6 -3.07718 -0.00013 -0.13025 0.00000 -0.13025 3.07576 D7 1.11164 -0.00013 -0.13026 0.00000 -0.13026 0.98138 D8 -3.07718 -0.00013 -0.13025 0.00000 -0.13025 3.07576 D9 -0.98280 -0.00013 -0.13023 0.00000 -0.13023 -1.11303 Item Value Threshold Converged? Maximum Force 0.011936 0.000015 NO RMS Force 0.002718 0.000010 NO Maximum Displacement 0.139464 0.000060 NO RMS Displacement 0.062255 0.000040 NO Predicted change in Energy=-1.175156D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.152804 1.152576 -0.392078 2 1 0 -1.152861 -0.490278 -0.290104 3 1 0 -1.152847 0.419467 1.081674 4 5 0 0.871753 0.360518 0.133177 5 1 0 1.177983 -0.569321 0.842117 6 1 0 1.178027 0.211456 -1.026544 7 1 0 1.178072 1.439376 0.583956 8 7 0 -0.785632 0.360579 0.133172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646015 0.000000 3 H 1.646024 1.646028 0.000000 4 B 2.236533 2.236534 2.236544 0.000000 5 H 3.149720 2.592490 2.543198 1.208708 0.000000 6 H 2.592494 2.543189 3.149734 1.208708 2.025218 7 H 2.543203 3.149729 2.592513 1.208705 2.025219 8 N 1.018804 1.018811 1.018809 1.657385 2.285410 6 7 8 6 H 0.000000 7 H 2.025216 0.000000 8 N 2.285418 2.285420 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.6254291 17.6712344 17.6712235 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.5500769216 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2764848. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246311396 A.U. after 9 cycles Convg = 0.9890D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000102778 -0.000195814 -0.000102080 2 1 0.000104779 0.000013562 0.000225442 3 1 0.000104452 0.000187297 -0.000122736 4 5 0.001431516 -0.000000817 -0.000000256 5 1 0.000302484 -0.000509987 0.000190225 6 1 0.000301468 0.000090261 -0.000536875 7 1 0.000301817 0.000420202 0.000347397 8 7 -0.002649293 -0.000004704 -0.000001117 ------------------------------------------------------------------- Cartesian Forces: Max 0.002649293 RMS 0.000658716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002337284 RMS 0.000496997 Search for a local minimum. Step number 15 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 13 15 ITU= 0 -1 1 0 0 1 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00050 0.05409 0.05409 0.06588 0.06588 Eigenvalues --- 0.07470 0.15773 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17826 0.23425 0.26185 0.26185 Eigenvalues --- 0.31855 0.31856 0.44200 RFO step: Lambda=-3.03700323D-04 EMin= 5.00397358D-04 Quartic linear search produced a step of 0.00076. Iteration 1 RMS(Cart)= 0.08438219 RMS(Int)= 0.00397596 Iteration 2 RMS(Cart)= 0.00407188 RMS(Int)= 0.00000736 Iteration 3 RMS(Cart)= 0.00000727 RMS(Int)= 0.00000325 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92526 -0.00014 0.00000 0.00270 0.00269 1.92795 R2 1.92527 -0.00014 0.00000 0.00265 0.00265 1.92792 R3 1.92527 -0.00014 0.00000 0.00266 0.00266 1.92793 R4 2.28413 0.00058 0.00000 0.00087 0.00088 2.28500 R5 2.28413 0.00058 0.00000 0.00087 0.00087 2.28500 R6 2.28412 0.00058 0.00000 0.00088 0.00088 2.28500 R7 3.13200 0.00234 -0.00002 0.04859 0.04857 3.18057 A1 1.98634 -0.00018 0.00000 0.00239 0.00239 1.98873 A2 1.98635 -0.00018 0.00000 0.00236 0.00235 1.98870 A3 1.82697 0.00022 0.00000 -0.00297 -0.00297 1.82400 A4 1.98634 -0.00018 0.00000 0.00240 0.00239 1.98873 A5 1.82698 0.00022 0.00000 -0.00298 -0.00298 1.82400 A6 1.82698 0.00022 0.00000 -0.00295 -0.00296 1.82402 A7 1.88087 0.00006 0.00000 0.00273 0.00273 1.88360 A8 1.88089 0.00005 0.00000 0.00268 0.00268 1.88356 A9 1.93952 -0.00005 0.00000 -0.00252 -0.00252 1.93700 A10 1.88088 0.00005 0.00000 0.00271 0.00271 1.88359 A11 1.93951 -0.00005 0.00000 -0.00257 -0.00257 1.93694 A12 1.93953 -0.00005 0.00000 -0.00258 -0.00259 1.93694 D1 3.07578 0.00012 0.00004 0.18328 0.18332 -3.02409 D2 -1.11303 0.00012 0.00004 0.18333 0.18337 -0.92966 D3 0.98137 0.00012 0.00004 0.18331 0.18335 1.16472 D4 -1.11301 0.00012 0.00004 0.18328 0.18332 -0.92969 D5 0.98136 0.00012 0.00004 0.18333 0.18337 1.16473 D6 3.07576 0.00012 0.00004 0.18331 0.18335 -3.02407 D7 0.98138 0.00012 0.00004 0.18330 0.18334 1.16472 D8 3.07576 0.00012 0.00004 0.18335 0.18339 -3.02404 D9 -1.11303 0.00012 0.00004 0.18333 0.18337 -0.92966 Item Value Threshold Converged? Maximum Force 0.002337 0.000015 NO RMS Force 0.000497 0.000010 NO Maximum Displacement 0.197294 0.000060 NO RMS Displacement 0.084427 0.000040 NO Predicted change in Energy=-1.981787D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.163228 1.091713 -0.477481 2 1 0 -1.163231 -0.533806 -0.194675 3 1 0 -1.163208 0.523870 1.071645 4 5 0 0.885140 0.360517 0.133175 5 1 0 1.188002 -0.619740 0.773071 6 1 0 1.188052 0.296464 -1.035684 7 1 0 1.188108 1.404776 0.662163 8 7 0 -0.797945 0.360579 0.133156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.649937 0.000000 3 H 1.649921 1.649923 0.000000 4 B 2.259062 2.259009 2.259013 0.000000 5 H 3.165634 2.544055 2.631573 1.209171 0.000000 6 H 2.544117 2.631573 3.165592 1.209169 2.027566 7 H 2.631649 3.165607 2.544083 1.209171 2.027551 8 N 1.020229 1.020212 1.020217 1.683085 2.305320 6 7 8 6 H 0.000000 7 H 2.027570 0.000000 8 N 2.305316 2.305342 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.3843845 17.2576162 17.2576084 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2694722607 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2764848. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2245350688 A.U. after 9 cycles Convg = 0.8282D-08 -V/T = 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000594755 -0.000989877 0.001229743 2 1 0.000587052 0.001549870 0.000235401 3 1 0.000589128 -0.000572154 -0.001461890 4 5 -0.002343575 0.000000468 -0.000000123 5 1 -0.000219636 0.000024356 0.000285603 6 1 -0.000218243 -0.000260318 -0.000121975 7 1 -0.000220117 0.000236199 -0.000165850 8 7 0.001230636 0.000011455 -0.000000909 ------------------------------------------------------------------- Cartesian Forces: Max 0.002343575 RMS 0.000812889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003001571 RMS 0.000803825 Search for a local minimum. Step number 16 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= 9.61D-05 DEPred=-1.98D-04 R=-4.85D-01 Trust test=-4.85D-01 RLast= 5.52D-01 DXMaxT set to 3.57D-01 ITU= -1 0 -1 1 0 0 1 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00135 0.05436 0.05436 0.06618 0.06618 Eigenvalues --- 0.06846 0.15804 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16759 0.23315 0.26185 0.26185 Eigenvalues --- 0.31855 0.31856 0.45203 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-5.00686188D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.39653 0.60347 Iteration 1 RMS(Cart)= 0.05257123 RMS(Int)= 0.00153884 Iteration 2 RMS(Cart)= 0.00158101 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000118 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92795 -0.00166 -0.00163 -0.00169 -0.00331 1.92464 R2 1.92792 -0.00164 -0.00160 -0.00168 -0.00328 1.92464 R3 1.92793 -0.00165 -0.00161 -0.00168 -0.00329 1.92464 R4 2.28500 0.00008 -0.00053 0.00158 0.00105 2.28605 R5 2.28500 0.00008 -0.00053 0.00158 0.00105 2.28605 R6 2.28500 0.00008 -0.00053 0.00158 0.00105 2.28605 R7 3.18057 -0.00300 -0.02931 0.00291 -0.02640 3.15417 A1 1.98873 0.00027 -0.00144 0.00021 -0.00123 1.98750 A2 1.98870 0.00028 -0.00142 0.00021 -0.00121 1.98749 A3 1.82400 -0.00035 0.00179 -0.00026 0.00154 1.82554 A4 1.98873 0.00027 -0.00144 0.00021 -0.00123 1.98750 A5 1.82400 -0.00034 0.00180 -0.00026 0.00154 1.82554 A6 1.82402 -0.00035 0.00179 -0.00027 0.00152 1.82554 A7 1.88360 0.00000 -0.00165 0.00054 -0.00110 1.88250 A8 1.88356 0.00000 -0.00162 0.00055 -0.00107 1.88250 A9 1.93700 0.00000 0.00152 -0.00052 0.00100 1.93800 A10 1.88359 0.00000 -0.00163 0.00054 -0.00109 1.88250 A11 1.93694 0.00000 0.00155 -0.00051 0.00104 1.93799 A12 1.93694 0.00000 0.00156 -0.00051 0.00105 1.93799 D1 -3.02409 -0.00019 -0.11063 -0.00357 -0.11420 -3.13828 D2 -0.92966 -0.00019 -0.11066 -0.00357 -0.11423 -1.04389 D3 1.16472 -0.00019 -0.11064 -0.00357 -0.11421 1.05050 D4 -0.92969 -0.00019 -0.11063 -0.00357 -0.11420 -1.04389 D5 1.16473 -0.00019 -0.11066 -0.00357 -0.11423 1.05051 D6 -3.02407 -0.00019 -0.11065 -0.00357 -0.11422 -3.13829 D7 1.16472 -0.00019 -0.11064 -0.00357 -0.11421 1.05051 D8 -3.02404 -0.00019 -0.11067 -0.00357 -0.11424 -3.13828 D9 -0.92966 -0.00019 -0.11066 -0.00357 -0.11423 -1.04389 Item Value Threshold Converged? Maximum Force 0.003002 0.000015 NO RMS Force 0.000804 0.000010 NO Maximum Displacement 0.122955 0.000060 NO RMS Displacement 0.052544 0.000040 NO Predicted change in Energy=-1.426788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.157163 1.130305 -0.424640 2 1 0 -1.157210 -0.507340 -0.254527 3 1 0 -1.157186 0.458805 1.078660 4 5 0 0.877565 0.360516 0.133175 5 1 0 1.182368 -0.589703 0.816998 6 1 0 1.182414 0.243400 -1.031635 7 1 0 1.182455 1.427810 0.614173 8 7 0 -0.791551 0.360579 0.133165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646457 0.000000 3 H 1.646457 1.646458 0.000000 4 B 2.245851 2.245840 2.245843 0.000000 5 H 3.158084 2.574602 2.577081 1.209725 0.000000 6 H 2.574619 2.577082 3.158080 1.209724 2.027685 7 H 2.577101 3.158081 2.574614 1.209724 2.027682 8 N 1.018477 1.018477 1.018478 1.669116 2.294999 6 7 8 6 H 0.000000 7 H 2.027686 0.000000 8 N 2.295001 2.295005 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.5020810 17.4826726 17.4826665 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4280410292 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2764848. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246885284 A.U. after 9 cycles Convg = 0.4151D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000047462 0.000016393 -0.000000112 2 1 0.000046938 -0.000007581 -0.000013883 3 1 0.000047447 -0.000008081 0.000013387 4 5 -0.000213129 0.000000111 0.000000035 5 1 -0.000038785 -0.000005488 0.000013153 6 1 -0.000038928 -0.000008831 -0.000011587 7 1 -0.000039064 0.000014434 -0.000001987 8 7 0.000188060 -0.000000957 0.000000995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213129 RMS 0.000062395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000329906 RMS 0.000070096 Search for a local minimum. Step number 17 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 13 15 16 17 DE= -1.53D-04 DEPred=-1.43D-04 R= 1.08D+00 SS= 1.41D+00 RLast= 3.44D-01 DXNew= 6.0000D-01 1.0312D+00 Trust test= 1.08D+00 RLast= 3.44D-01 DXMaxT set to 6.00D-01 ITU= 1 -1 0 -1 1 0 0 1 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00163 0.05425 0.05425 0.06603 0.06603 Eigenvalues --- 0.08417 0.15695 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18587 0.22502 0.26185 0.26185 Eigenvalues --- 0.31855 0.31856 0.44760 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-3.66550482D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90792 0.00800 0.08408 Iteration 1 RMS(Cart)= 0.00158117 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92464 0.00000 0.00008 -0.00010 -0.00002 1.92463 R2 1.92464 -0.00001 0.00008 -0.00010 -0.00002 1.92462 R3 1.92464 -0.00001 0.00008 -0.00010 -0.00002 1.92462 R4 2.28605 0.00000 -0.00017 0.00026 0.00009 2.28614 R5 2.28605 0.00000 -0.00017 0.00026 0.00009 2.28614 R6 2.28605 0.00000 -0.00017 0.00026 0.00009 2.28614 R7 3.15417 -0.00033 -0.00165 -0.00088 -0.00254 3.15163 A1 1.98750 0.00005 -0.00009 0.00010 0.00001 1.98751 A2 1.98749 0.00005 -0.00009 0.00010 0.00001 1.98751 A3 1.82554 -0.00006 0.00011 -0.00012 -0.00001 1.82552 A4 1.98750 0.00005 -0.00009 0.00010 0.00001 1.98751 A5 1.82554 -0.00006 0.00011 -0.00012 -0.00002 1.82552 A6 1.82554 -0.00006 0.00011 -0.00013 -0.00002 1.82553 A7 1.88250 0.00005 -0.00013 0.00029 0.00016 1.88266 A8 1.88250 0.00005 -0.00013 0.00029 0.00016 1.88266 A9 1.93800 -0.00005 0.00012 -0.00028 -0.00016 1.93784 A10 1.88250 0.00005 -0.00013 0.00029 0.00016 1.88266 A11 1.93799 -0.00004 0.00012 -0.00027 -0.00015 1.93784 A12 1.93799 -0.00004 0.00012 -0.00027 -0.00015 1.93784 D1 -3.13828 -0.00001 -0.00490 0.00184 -0.00306 -3.14134 D2 -1.04389 -0.00001 -0.00490 0.00184 -0.00306 -1.04695 D3 1.05050 -0.00001 -0.00490 0.00184 -0.00306 1.04744 D4 -1.04389 -0.00001 -0.00490 0.00184 -0.00306 -1.04695 D5 1.05051 -0.00001 -0.00490 0.00184 -0.00306 1.04744 D6 -3.13829 -0.00001 -0.00490 0.00184 -0.00306 -3.14135 D7 1.05051 -0.00001 -0.00490 0.00184 -0.00306 1.04745 D8 -3.13828 -0.00001 -0.00490 0.00184 -0.00306 -3.14134 D9 -1.04389 -0.00001 -0.00490 0.00184 -0.00306 -1.04695 Item Value Threshold Converged? Maximum Force 0.000330 0.000015 NO RMS Force 0.000070 0.000010 NO Maximum Displacement 0.003287 0.000060 NO RMS Displacement 0.001581 0.000040 NO Predicted change in Energy=-5.814890D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.156391 1.131372 -0.423246 2 1 0 -1.156447 -0.506666 -0.256147 3 1 0 -1.156420 0.457065 1.078886 4 5 0 0.876839 0.360516 0.133176 5 1 0 1.181640 -0.588912 0.818184 6 1 0 1.181683 0.241978 -1.031544 7 1 0 1.181721 1.428443 0.612895 8 7 0 -0.790934 0.360578 0.133166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646539 0.000000 3 H 1.646539 1.646539 0.000000 4 B 2.244516 2.244511 2.244512 0.000000 5 H 3.157042 2.574413 2.574599 1.209774 0.000000 6 H 2.574420 2.574599 3.157040 1.209774 2.027775 7 H 2.574608 3.157041 2.574417 1.209773 2.027774 8 N 1.018468 1.018468 1.018467 1.667773 2.293867 6 7 8 6 H 0.000000 7 H 2.027777 0.000000 8 N 2.293869 2.293870 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4952207 17.5056197 17.5056153 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4420250189 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=2764848. SCF Done: E(RB3LYP) = -83.2246890808 A.U. after 7 cycles Convg = 0.1312D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000011612 0.000009773 -0.000005987 2 1 0.000011101 -0.000010274 -0.000005459 3 1 0.000011332 0.000000473 0.000011874 4 5 -0.000019115 0.000000026 -0.000000051 5 1 0.000001491 0.000003163 -0.000001705 6 1 0.000001327 -0.000000190 0.000003417 7 1 0.000001356 -0.000002876 -0.000001953 8 7 -0.000019103 -0.000000094 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019115 RMS 0.000008081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000014942 RMS 0.000007520 Search for a local minimum. Step number 18 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 13 15 16 17 18 DE= -5.52D-07 DEPred=-5.81D-07 R= 9.50D-01 Trust test= 9.50D-01 RLast= 9.54D-03 DXMaxT set to 6.00D-01 ITU= 0 1 -1 0 -1 1 0 0 1 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.05427 0.05427 0.06603 0.06603 Eigenvalues --- 0.08513 0.14974 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19513 0.22765 0.26185 0.26185 Eigenvalues --- 0.31855 0.31856 0.45904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-3.82115309D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.06201 -0.06488 0.00127 0.00161 Iteration 1 RMS(Cart)= 0.00013268 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92463 0.00001 0.00000 0.00000 0.00001 1.92463 R2 1.92462 0.00001 0.00000 0.00000 0.00001 1.92463 R3 1.92462 0.00001 0.00000 0.00000 0.00001 1.92463 R4 2.28614 0.00000 0.00000 -0.00001 -0.00001 2.28614 R5 2.28614 0.00000 0.00000 -0.00001 -0.00001 2.28614 R6 2.28614 0.00000 0.00000 -0.00001 -0.00001 2.28613 R7 3.15163 -0.00001 -0.00016 0.00003 -0.00013 3.15150 A1 1.98751 0.00000 0.00000 -0.00003 -0.00003 1.98748 A2 1.98751 0.00000 0.00000 -0.00003 -0.00003 1.98748 A3 1.82552 0.00000 0.00000 0.00004 0.00003 1.82556 A4 1.98751 0.00000 0.00000 -0.00003 -0.00003 1.98749 A5 1.82552 0.00000 0.00000 0.00003 0.00003 1.82556 A6 1.82553 0.00000 0.00000 0.00003 0.00003 1.82556 A7 1.88266 0.00001 0.00001 0.00008 0.00009 1.88274 A8 1.88266 0.00001 0.00001 0.00008 0.00009 1.88274 A9 1.93784 -0.00001 -0.00001 -0.00008 -0.00009 1.93776 A10 1.88266 0.00001 0.00001 0.00008 0.00009 1.88275 A11 1.93784 -0.00001 -0.00001 -0.00007 -0.00008 1.93776 A12 1.93784 -0.00001 -0.00001 -0.00007 -0.00008 1.93776 D1 -3.14134 0.00000 -0.00016 -0.00010 -0.00026 3.14158 D2 -1.04695 0.00000 -0.00016 -0.00010 -0.00026 -1.04721 D3 1.04744 0.00000 -0.00016 -0.00010 -0.00026 1.04719 D4 -1.04695 0.00000 -0.00016 -0.00010 -0.00026 -1.04721 D5 1.04744 0.00000 -0.00016 -0.00010 -0.00026 1.04718 D6 -3.14135 0.00000 -0.00016 -0.00010 -0.00026 3.14158 D7 1.04745 0.00000 -0.00016 -0.00010 -0.00026 1.04719 D8 -3.14134 0.00000 -0.00016 -0.00010 -0.00026 3.14158 D9 -1.04695 0.00000 -0.00016 -0.00010 -0.00026 -1.04721 Item Value Threshold Converged? Maximum Force 0.000015 0.000015 YES RMS Force 0.000008 0.000010 YES Maximum Displacement 0.000282 0.000060 NO RMS Displacement 0.000133 0.000040 NO Predicted change in Energy=-5.453908D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.156320 1.131486 -0.423146 2 1 0 -1.156381 -0.506636 -0.256296 3 1 0 -1.156352 0.456922 1.078935 4 5 0 0.876761 0.360515 0.133176 5 1 0 1.181603 -0.588831 0.818273 6 1 0 1.181644 0.241860 -1.031519 7 1 0 1.181680 1.428480 0.612780 8 7 0 -0.790942 0.360577 0.133167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646598 0.000000 3 H 1.646598 1.646599 0.000000 4 B 2.244395 2.244395 2.244394 0.000000 5 H 3.156976 2.574417 2.574408 1.209771 0.000000 6 H 2.574418 2.574408 3.156975 1.209771 2.027752 7 H 2.574411 3.156976 2.574416 1.209770 2.027751 8 N 1.018472 1.018472 1.018472 1.667704 2.293835 6 7 8 6 H 0.000000 7 H 2.027754 0.000000 8 N 2.293835 2.293836 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4941271 17.5068932 17.5068876 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427445004 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=2764848. SCF Done: E(RB3LYP) = -83.2246890874 A.U. after 5 cycles Convg = 0.7567D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004263 0.000001549 -0.000000978 2 1 0.000004101 -0.000001451 -0.000000626 3 1 0.000004303 0.000000116 0.000001680 4 5 -0.000002051 -0.000000010 -0.000000041 5 1 0.000000973 0.000000587 -0.000000577 6 1 0.000000817 0.000000143 0.000000654 7 1 0.000000886 -0.000000669 -0.000000300 8 7 -0.000013292 -0.000000264 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013292 RMS 0.000003210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000004435 RMS 0.000002075 Search for a local minimum. Step number 19 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 13 15 16 17 18 19 DE= -6.54D-09 DEPred=-5.45D-09 R= 1.20D+00 Trust test= 1.20D+00 RLast= 8.17D-04 DXMaxT set to 6.00D-01 ITU= 0 0 1 -1 0 -1 1 0 0 1 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00174 0.05427 0.05427 0.06602 0.06602 Eigenvalues --- 0.08924 0.10724 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.20174 0.22720 0.26185 0.26185 Eigenvalues --- 0.31855 0.31858 0.46438 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.52901217D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.46547 -0.47507 0.01370 -0.00114 -0.00297 Iteration 1 RMS(Cart)= 0.00001981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28614 0.00000 0.00000 0.00000 0.00000 2.28613 R5 2.28614 0.00000 0.00000 0.00000 0.00000 2.28613 R6 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R7 3.15150 0.00000 0.00000 0.00000 0.00000 3.15151 A1 1.98748 0.00000 -0.00001 0.00000 -0.00001 1.98747 A2 1.98748 0.00000 -0.00001 0.00000 -0.00001 1.98747 A3 1.82556 0.00000 0.00001 0.00000 0.00001 1.82557 A4 1.98749 0.00000 -0.00001 0.00000 -0.00001 1.98748 A5 1.82556 0.00000 0.00001 0.00000 0.00001 1.82557 A6 1.82556 0.00000 0.00001 0.00000 0.00001 1.82557 A7 1.88274 0.00000 0.00004 0.00000 0.00004 1.88279 A8 1.88274 0.00000 0.00004 0.00000 0.00004 1.88279 A9 1.93776 0.00000 -0.00004 0.00000 -0.00004 1.93771 A10 1.88275 0.00000 0.00004 0.00000 0.00004 1.88279 A11 1.93776 0.00000 -0.00004 0.00000 -0.00004 1.93772 A12 1.93776 0.00000 -0.00004 0.00000 -0.00004 1.93772 D1 3.14158 0.00000 -0.00002 0.00000 -0.00001 3.14157 D2 -1.04721 0.00000 -0.00002 0.00000 -0.00001 -1.04722 D3 1.04719 0.00000 -0.00002 0.00000 -0.00001 1.04717 D4 -1.04721 0.00000 -0.00002 0.00000 -0.00001 -1.04722 D5 1.04718 0.00000 -0.00002 0.00000 -0.00001 1.04717 D6 3.14158 0.00000 -0.00002 0.00000 -0.00001 3.14157 D7 1.04719 0.00000 -0.00002 0.00000 -0.00002 1.04717 D8 3.14158 0.00000 -0.00002 0.00000 -0.00001 3.14157 D9 -1.04721 0.00000 -0.00002 0.00000 -0.00001 -1.04722 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000042 0.000060 YES RMS Displacement 0.000020 0.000040 YES Predicted change in Energy=-5.426188D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,8) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,8) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,5) 1.2098 -DE/DX = 0.0 ! ! R5 R(4,6) 1.2098 -DE/DX = 0.0 ! ! R6 R(4,7) 1.2098 -DE/DX = 0.0 ! ! R7 R(4,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(5,4,6) 113.8743 -DE/DX = 0.0 ! ! A2 A(5,4,7) 113.8742 -DE/DX = 0.0 ! ! A3 A(5,4,8) 104.5968 -DE/DX = 0.0 ! ! A4 A(6,4,7) 113.8745 -DE/DX = 0.0 ! ! A5 A(6,4,8) 104.5968 -DE/DX = 0.0 ! ! A6 A(7,4,8) 104.5968 -DE/DX = 0.0 ! ! A7 A(1,8,2) 107.8733 -DE/DX = 0.0 ! ! A8 A(1,8,3) 107.8733 -DE/DX = 0.0 ! ! A9 A(1,8,4) 111.0254 -DE/DX = 0.0 ! ! A10 A(2,8,3) 107.8734 -DE/DX = 0.0 ! ! A11 A(2,8,4) 111.0254 -DE/DX = 0.0 ! ! A12 A(3,8,4) 111.0253 -DE/DX = 0.0 ! ! D1 D(5,4,8,1) 179.9993 -DE/DX = 0.0 ! ! D2 D(5,4,8,2) -60.0007 -DE/DX = 0.0 ! ! D3 D(5,4,8,3) 59.9994 -DE/DX = 0.0 ! ! D4 D(6,4,8,1) -60.0007 -DE/DX = 0.0 ! ! D5 D(6,4,8,2) 59.9992 -DE/DX = 0.0 ! ! D6 D(6,4,8,3) 179.9993 -DE/DX = 0.0 ! ! D7 D(7,4,8,1) 59.9995 -DE/DX = 0.0 ! ! D8 D(7,4,8,2) 179.9994 -DE/DX = 0.0 ! ! D9 D(7,4,8,3) -60.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.156320 1.131486 -0.423146 2 1 0 -1.156381 -0.506636 -0.256296 3 1 0 -1.156352 0.456922 1.078935 4 5 0 0.876761 0.360515 0.133176 5 1 0 1.181603 -0.588831 0.818273 6 1 0 1.181644 0.241860 -1.031519 7 1 0 1.181680 1.428480 0.612780 8 7 0 -0.790942 0.360577 0.133167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646598 0.000000 3 H 1.646598 1.646599 0.000000 4 B 2.244395 2.244395 2.244394 0.000000 5 H 3.156976 2.574417 2.574408 1.209771 0.000000 6 H 2.574418 2.574408 3.156975 1.209771 2.027752 7 H 2.574411 3.156976 2.574416 1.209770 2.027751 8 N 1.018472 1.018472 1.018472 1.667704 2.293835 6 7 8 6 H 0.000000 7 H 2.027754 0.000000 8 N 2.293835 2.293836 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4941271 17.5068932 17.5068876 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54790 -0.54790 Alpha occ. eigenvalues -- -0.50383 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65291 0.65292 0.66860 0.78885 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99966 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00520 2.08660 Alpha virt. eigenvalues -- 2.18109 2.18109 2.27049 2.27049 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44820 2.69202 2.69202 Alpha virt. eigenvalues -- 2.72457 2.90677 2.90677 3.04080 3.16377 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40202 3.40202 3.63698 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418950 -0.021358 -0.021358 -0.017553 0.003405 -0.001442 2 H -0.021358 0.418949 -0.021358 -0.017553 -0.001442 -0.001442 3 H -0.021358 -0.021358 0.418949 -0.017553 -0.001442 0.003405 4 B -0.017553 -0.017553 -0.017553 3.582073 0.417380 0.417380 5 H 0.003405 -0.001442 -0.001442 0.417380 0.766690 -0.020034 6 H -0.001442 -0.001442 0.003405 0.417380 -0.020034 0.766689 7 H -0.001442 0.003405 -0.001442 0.417380 -0.020034 -0.020034 8 N 0.338530 0.338530 0.338530 0.182972 -0.027571 -0.027571 7 8 1 H -0.001442 0.338530 2 H 0.003405 0.338530 3 H -0.001442 0.338530 4 B 0.417380 0.182972 5 H -0.020034 -0.027571 6 H -0.020034 -0.027571 7 H 0.766689 -0.027571 8 N -0.027571 6.475574 Mulliken atomic charges: 1 1 H 0.302269 2 H 0.302269 3 H 0.302269 4 B 0.035473 5 H -0.116952 6 H -0.116952 7 H -0.116952 8 N -0.591424 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 B -0.315383 8 N 0.315383 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 127.1472 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5647 Y= 0.0002 Z= 0.0000 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.4424 YY= -15.5735 ZZ= -15.5736 XY= -2.0063 XZ= -0.7411 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0875 YY= -0.0437 ZZ= -0.0438 XY= -2.0063 XZ= -0.7411 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.5543 YYY= -17.3214 ZZZ= -4.7038 XYY= -7.8978 XXY= -5.5677 XXZ= -2.0565 XZZ= -7.2730 YZZ= -5.1376 YYZ= -3.5922 XYZ= -0.2672 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -102.6164 YYYY= -47.1188 ZZZZ= -35.1334 XXXY= -5.6068 XXXZ= -2.0716 YYYX= -7.7562 YYYZ= -3.9490 ZZZX= -3.7180 ZZZY= -1.5052 XXYY= -24.6071 XXZZ= -22.8736 YYZZ= -13.7890 XXYZ= -0.7414 YYXZ= -0.2134 ZZXY= -2.8854 N-N= 4.044274450038D+01 E-N=-2.729732207117D+02 KE= 8.236808797969D+01 1|1|UNPC-CHWS-267|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|CJL10|19-Nov-2012|0||# opt=tight freq b3lyp/6-31g(d,p) nosymm geom=connectivity integral=gri d=ultrafine||NH3BH3 freq||0,1|H,-1.156320185,1.1314860842,-0.423145997 6|H,-1.156381463,-0.5066362266,-0.2562961745|H,-1.1563517757,0.4569218 064,1.0789351931|B,0.8767613446,0.360515216,0.1331755891|H,1.181602624 5,-0.5888310398,0.8182734152|H,1.1816438019,0.2418596435,-1.0315185528 |H,1.181679502,1.4284803074,0.6127796675|N,-0.7909422994,0.3605767691, 0.13316657||Version=EM64W-G09RevC.01|HF=-83.2246891|RMSD=7.567e-009|RM SF=3.210e-006|Dipole=-2.1893224,0.0000823,-0.0000126|Quadrupole=0.0650 314,-0.0324578,-0.0325735,-1.491666,-0.5509554,0.0000151|PG=C01 [X(B1H 6N1)]||@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 4 minutes 40.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 16:00:27 2012. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\cjl10\3rdyearlab\NH3BH3\NH3BH3freqCLu.chk ----------- NH3BH3 freq ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-1.156320185,1.1314860842,-0.4231459976 H,0,-1.156381463,-0.5066362266,-0.2562961745 H,0,-1.1563517757,0.4569218064,1.0789351931 B,0,0.8767613446,0.360515216,0.1331755891 H,0,1.1816026245,-0.5888310398,0.8182734152 H,0,1.1816438019,0.2418596435,-1.0315185528 H,0,1.181679502,1.4284803074,0.6127796675 N,0,-0.7909422994,0.3605767691,0.13316657 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0185 calculate D2E/DX2 analytically ! ! R2 R(2,8) 1.0185 calculate D2E/DX2 analytically ! ! R3 R(3,8) 1.0185 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.2098 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.2098 calculate D2E/DX2 analytically ! ! R6 R(4,7) 1.2098 calculate D2E/DX2 analytically ! ! R7 R(4,8) 1.6677 calculate D2E/DX2 analytically ! ! A1 A(5,4,6) 113.8743 calculate D2E/DX2 analytically ! ! A2 A(5,4,7) 113.8742 calculate D2E/DX2 analytically ! ! A3 A(5,4,8) 104.5968 calculate D2E/DX2 analytically ! ! A4 A(6,4,7) 113.8745 calculate D2E/DX2 analytically ! ! A5 A(6,4,8) 104.5968 calculate D2E/DX2 analytically ! ! A6 A(7,4,8) 104.5968 calculate D2E/DX2 analytically ! ! A7 A(1,8,2) 107.8733 calculate D2E/DX2 analytically ! ! A8 A(1,8,3) 107.8733 calculate D2E/DX2 analytically ! ! A9 A(1,8,4) 111.0254 calculate D2E/DX2 analytically ! ! A10 A(2,8,3) 107.8734 calculate D2E/DX2 analytically ! ! A11 A(2,8,4) 111.0254 calculate D2E/DX2 analytically ! ! A12 A(3,8,4) 111.0253 calculate D2E/DX2 analytically ! ! D1 D(5,4,8,1) 179.9993 calculate D2E/DX2 analytically ! ! D2 D(5,4,8,2) -60.0007 calculate D2E/DX2 analytically ! ! D3 D(5,4,8,3) 59.9994 calculate D2E/DX2 analytically ! ! D4 D(6,4,8,1) -60.0007 calculate D2E/DX2 analytically ! ! D5 D(6,4,8,2) 59.9992 calculate D2E/DX2 analytically ! ! D6 D(6,4,8,3) 179.9993 calculate D2E/DX2 analytically ! ! D7 D(7,4,8,1) 59.9995 calculate D2E/DX2 analytically ! ! D8 D(7,4,8,2) 179.9994 calculate D2E/DX2 analytically ! ! D9 D(7,4,8,3) -60.0005 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.156320 1.131486 -0.423146 2 1 0 -1.156381 -0.506636 -0.256296 3 1 0 -1.156352 0.456922 1.078935 4 5 0 0.876761 0.360515 0.133176 5 1 0 1.181603 -0.588831 0.818273 6 1 0 1.181644 0.241860 -1.031519 7 1 0 1.181680 1.428480 0.612780 8 7 0 -0.790942 0.360577 0.133167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646598 0.000000 3 H 1.646598 1.646599 0.000000 4 B 2.244395 2.244395 2.244394 0.000000 5 H 3.156976 2.574417 2.574408 1.209771 0.000000 6 H 2.574418 2.574408 3.156975 1.209771 2.027752 7 H 2.574411 3.156976 2.574416 1.209770 2.027751 8 N 1.018472 1.018472 1.018472 1.667704 2.293835 6 7 8 6 H 0.000000 7 H 2.027754 0.000000 8 N 2.293835 2.293836 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4941271 17.5068932 17.5068876 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427445004 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\cjl10\3rdyearlab\NH3BH3\NH3BH3freqCLu.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Keep R1 ints in memory in canonical form, NReq=2764848. SCF Done: E(RB3LYP) = -83.2246890874 A.U. after 1 cycles Convg = 0.2008D-08 -V/T = 2.0104 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2498484. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.05D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.50D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.02D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.21D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 9.44D-08. Inverted reduced A of dimension 124 with in-core refinement. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54790 -0.54790 Alpha occ. eigenvalues -- -0.50383 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65291 0.65292 0.66860 0.78885 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99966 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00520 2.08660 Alpha virt. eigenvalues -- 2.18109 2.18109 2.27049 2.27049 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44820 2.69202 2.69202 Alpha virt. eigenvalues -- 2.72457 2.90677 2.90677 3.04080 3.16377 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40202 3.40202 3.63698 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418950 -0.021358 -0.021358 -0.017553 0.003405 -0.001442 2 H -0.021358 0.418949 -0.021358 -0.017553 -0.001442 -0.001442 3 H -0.021358 -0.021358 0.418949 -0.017553 -0.001442 0.003405 4 B -0.017553 -0.017553 -0.017553 3.582074 0.417380 0.417380 5 H 0.003405 -0.001442 -0.001442 0.417380 0.766690 -0.020034 6 H -0.001442 -0.001442 0.003405 0.417380 -0.020034 0.766689 7 H -0.001442 0.003405 -0.001442 0.417380 -0.020034 -0.020034 8 N 0.338530 0.338530 0.338530 0.182972 -0.027571 -0.027571 7 8 1 H -0.001442 0.338530 2 H 0.003405 0.338530 3 H -0.001442 0.338530 4 B 0.417380 0.182972 5 H -0.020034 -0.027571 6 H -0.020034 -0.027571 7 H 0.766689 -0.027571 8 N -0.027571 6.475574 Mulliken atomic charges: 1 1 H 0.302269 2 H 0.302269 3 H 0.302269 4 B 0.035472 5 H -0.116952 6 H -0.116952 7 H -0.116951 8 N -0.591424 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 B -0.315383 8 N 0.315383 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.180642 2 H 0.180642 3 H 0.180642 4 B 0.527376 5 H -0.235333 6 H -0.235330 7 H -0.235329 8 N -0.363310 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 B -0.178615 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 N 0.178615 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 127.1472 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5647 Y= 0.0002 Z= 0.0000 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.4424 YY= -15.5735 ZZ= -15.5736 XY= -2.0063 XZ= -0.7411 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0875 YY= -0.0437 ZZ= -0.0438 XY= -2.0063 XZ= -0.7411 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.5543 YYY= -17.3214 ZZZ= -4.7038 XYY= -7.8978 XXY= -5.5677 XXZ= -2.0565 XZZ= -7.2730 YZZ= -5.1376 YYZ= -3.5922 XYZ= -0.2672 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -102.6164 YYYY= -47.1188 ZZZZ= -35.1334 XXXY= -5.6068 XXXZ= -2.0716 YYYX= -7.7562 YYYZ= -3.9490 ZZZX= -3.7180 ZZZY= -1.5052 XXYY= -24.6071 XXZZ= -22.8736 YYZZ= -13.7890 XXYZ= -0.7414 YYXZ= -0.2134 ZZXY= -2.8854 N-N= 4.044274450038D+01 E-N=-2.729732206416D+02 KE= 8.236808787034D+01 Exact polarizability: 22.944 0.000 24.102 0.000 0.000 24.102 Approx polarizability: 26.332 0.000 31.233 0.000 0.000 31.233 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.8627 0.0003 0.0005 0.0006 1.2904 4.1827 Low frequencies --- 263.4385 632.9764 638.4467 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 263.4385 632.9764 638.4467 Red. masses -- 1.0078 5.0018 1.0452 Frc consts -- 0.0412 1.1807 0.2510 IR Inten -- 0.0000 14.0092 3.5482 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.26 -0.36 -0.36 0.00 0.00 -0.42 -0.02 0.19 2 1 0.00 -0.18 0.41 -0.36 0.00 0.00 -0.14 -0.05 0.21 3 1 0.00 0.45 -0.05 -0.36 0.00 0.00 0.56 -0.04 0.17 4 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 0.01 -0.03 5 1 0.00 -0.21 -0.30 0.29 -0.03 0.02 -0.33 0.00 0.13 6 1 0.00 0.36 -0.04 0.29 0.00 -0.03 0.44 -0.03 0.11 7 1 0.00 -0.15 0.33 0.29 0.03 0.01 -0.11 -0.04 0.15 8 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 0.01 -0.05 4 5 6 A A A Frequencies -- 638.4863 1069.1627 1069.1758 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5485 40.5114 40.5125 Atom AN X Y Z X Y Z X Y Z 1 1 -0.40 -0.19 -0.05 -0.44 -0.04 0.06 0.10 0.09 0.09 2 1 0.57 -0.18 -0.02 0.13 -0.07 0.10 -0.43 0.04 0.06 3 1 -0.16 -0.21 -0.03 0.30 -0.09 0.06 0.33 0.09 0.04 4 5 0.00 0.03 0.01 0.00 -0.09 0.10 0.00 0.10 0.09 5 1 -0.32 -0.13 -0.05 0.61 0.01 -0.05 -0.14 -0.10 -0.13 6 1 -0.13 -0.15 -0.02 -0.43 0.12 -0.04 -0.46 -0.12 -0.02 7 1 0.45 -0.11 -0.01 -0.19 0.08 -0.14 0.60 -0.01 -0.06 8 7 0.00 0.05 0.01 0.00 0.07 -0.08 0.00 -0.08 -0.07 7 8 9 A A A Frequencies -- 1196.1867 1203.5227 1203.5643 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9705 3.4693 3.4685 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 0.01 -0.01 -0.01 0.02 0.00 0.00 2 1 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.01 3 1 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 4 5 -0.11 0.00 0.00 0.00 -0.06 -0.05 0.00 -0.05 0.06 5 1 0.55 0.14 -0.10 -0.07 0.40 0.61 -0.27 -0.22 -0.08 6 1 0.55 0.02 0.17 -0.20 0.52 -0.15 0.20 0.54 0.04 7 1 0.55 -0.16 -0.07 0.27 -0.20 0.12 0.07 0.27 -0.68 8 7 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 10 11 12 A A A Frequencies -- 1328.8953 1676.0477 1676.0733 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2269 1.7470 1.7471 IR Inten -- 113.5954 27.5625 27.5647 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.17 -0.12 -0.07 0.40 0.61 0.28 0.22 0.06 2 1 0.53 -0.19 -0.09 0.27 -0.21 0.13 -0.08 -0.26 0.67 3 1 0.53 0.02 0.21 -0.21 0.51 -0.16 -0.20 -0.55 -0.05 4 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 6 1 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 7 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 8 7 -0.11 0.00 0.00 0.00 -0.05 -0.04 0.00 0.04 -0.05 13 14 15 A A A Frequencies -- 2471.9704 2532.0655 2532.0822 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2218 4.2218 IR Inten -- 67.2027 231.2467 231.2425 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 2 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 3 1 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 5 0.04 0.00 0.00 0.00 -0.03 0.10 0.00 0.10 0.03 5 1 -0.15 0.45 -0.33 -0.17 0.51 -0.36 0.13 -0.37 0.28 6 1 -0.15 0.06 0.55 0.20 -0.08 -0.72 0.08 -0.02 -0.31 7 1 -0.15 -0.51 -0.23 -0.03 -0.09 -0.03 -0.21 -0.71 -0.32 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3464.0800 3581.0923 3581.1204 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2610 8.2517 8.2518 IR Inten -- 2.5098 27.9472 27.9476 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.44 -0.32 -0.28 0.62 -0.45 0.01 -0.02 0.00 2 1 -0.18 -0.50 -0.22 0.15 0.36 0.18 0.24 0.60 0.26 3 1 -0.18 0.06 0.55 0.14 -0.05 -0.36 -0.25 0.06 0.67 4 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 7 0.04 0.00 0.00 0.00 -0.07 0.05 0.00 -0.05 -0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 5 and mass 11.00931 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55626 103.08746 103.08750 X 1.00000 0.00001 0.00004 Y -0.00004 0.42291 0.90617 Z 0.00001 0.90617 -0.42291 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52716 0.84020 0.84020 Rotational constants (GHZ): 73.49413 17.50689 17.50689 Zero-point vibrational energy 183976.0 (Joules/Mol) 43.97132 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 379.03 910.71 918.58 918.64 1538.28 (Kelvin) 1538.30 1721.04 1731.60 1731.66 1911.98 2411.46 2411.49 3556.61 3643.07 3643.10 4984.03 5152.39 5152.43 Zero-point correction= 0.070073 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074861 Thermal correction to Gibbs Free Energy= 0.046572 Sum of electronic and zero-point Energies= -83.154616 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.178117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.014 59.540 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.606 6.052 3.112 Vibration 1 0.670 1.740 1.639 Q Log10(Q) Ln(Q) Total Bot 0.378810D-21 -21.421579 -49.325008 Total V=0 0.645038D+11 10.809585 24.889990 Vib (Bot) 0.962818D-32 -32.016456 -73.720614 Vib (Bot) 1 0.736041D+00 -0.133098 -0.306470 Vib (V=0) 0.163949D+01 0.214708 0.494384 Vib (V=0) 1 0.138981D+01 0.142954 0.329165 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578274D+04 3.762133 8.662632 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000004266 0.000001553 -0.000000979 2 1 0.000004103 -0.000001455 -0.000000629 3 1 0.000004305 0.000000115 0.000001684 4 5 -0.000002072 -0.000000010 -0.000000041 5 1 0.000000975 0.000000585 -0.000000575 6 1 0.000000820 0.000000142 0.000000651 7 1 0.000000889 -0.000000666 -0.000000300 8 7 -0.000013285 -0.000000263 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013285 RMS 0.000003210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004438 RMS 0.000002077 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00172 0.03562 0.03562 0.04219 0.04220 Eigenvalues --- 0.08084 0.09029 0.09030 0.10269 0.15520 Eigenvalues --- 0.15521 0.19063 0.22180 0.22181 0.23118 Eigenvalues --- 0.44955 0.44956 0.45020 Angle between quadratic step and forces= 7.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28614 0.00000 0.00000 0.00000 0.00000 2.28613 R5 2.28614 0.00000 0.00000 0.00000 0.00000 2.28613 R6 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R7 3.15150 0.00000 0.00000 0.00001 0.00001 3.15151 A1 1.98748 0.00000 0.00000 -0.00001 -0.00001 1.98747 A2 1.98748 0.00000 0.00000 -0.00001 -0.00001 1.98747 A3 1.82556 0.00000 0.00000 0.00001 0.00001 1.82557 A4 1.98749 0.00000 0.00000 -0.00001 -0.00001 1.98748 A5 1.82556 0.00000 0.00000 0.00001 0.00001 1.82557 A6 1.82556 0.00000 0.00000 0.00001 0.00001 1.82557 A7 1.88274 0.00000 0.00000 0.00004 0.00004 1.88279 A8 1.88274 0.00000 0.00000 0.00004 0.00004 1.88279 A9 1.93776 0.00000 0.00000 -0.00005 -0.00005 1.93771 A10 1.88275 0.00000 0.00000 0.00004 0.00004 1.88279 A11 1.93776 0.00000 0.00000 -0.00004 -0.00004 1.93772 A12 1.93776 0.00000 0.00000 -0.00004 -0.00004 1.93772 D1 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D2 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D3 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D4 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D5 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D6 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D7 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D8 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D9 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000042 0.000060 YES RMS Displacement 0.000018 0.000040 YES Predicted change in Energy=-5.940207D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,8) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,8) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,5) 1.2098 -DE/DX = 0.0 ! ! R5 R(4,6) 1.2098 -DE/DX = 0.0 ! ! R6 R(4,7) 1.2098 -DE/DX = 0.0 ! ! R7 R(4,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(5,4,6) 113.8743 -DE/DX = 0.0 ! ! A2 A(5,4,7) 113.8742 -DE/DX = 0.0 ! ! A3 A(5,4,8) 104.5968 -DE/DX = 0.0 ! ! A4 A(6,4,7) 113.8745 -DE/DX = 0.0 ! ! A5 A(6,4,8) 104.5968 -DE/DX = 0.0 ! ! A6 A(7,4,8) 104.5968 -DE/DX = 0.0 ! ! A7 A(1,8,2) 107.8733 -DE/DX = 0.0 ! ! A8 A(1,8,3) 107.8733 -DE/DX = 0.0 ! ! A9 A(1,8,4) 111.0254 -DE/DX = 0.0 ! ! A10 A(2,8,3) 107.8734 -DE/DX = 0.0 ! ! A11 A(2,8,4) 111.0254 -DE/DX = 0.0 ! ! A12 A(3,8,4) 111.0253 -DE/DX = 0.0 ! ! D1 D(5,4,8,1) 179.9993 -DE/DX = 0.0 ! ! D2 D(5,4,8,2) -60.0007 -DE/DX = 0.0 ! ! D3 D(5,4,8,3) 59.9994 -DE/DX = 0.0 ! ! D4 D(6,4,8,1) -60.0007 -DE/DX = 0.0 ! ! D5 D(6,4,8,2) 59.9992 -DE/DX = 0.0 ! ! D6 D(6,4,8,3) 179.9993 -DE/DX = 0.0 ! ! D7 D(7,4,8,1) 59.9995 -DE/DX = 0.0 ! ! D8 D(7,4,8,2) 179.9994 -DE/DX = 0.0 ! ! D9 D(7,4,8,3) -60.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-267|Freq|RB3LYP|6-31G(d,p)|B1H6N1|CJL10|19-Nov-2012|0||# N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq| |NH3BH3 freq||0,1|H,-1.156320185,1.1314860842,-0.4231459976|H,-1.15638 1463,-0.5066362266,-0.2562961745|H,-1.1563517757,0.4569218064,1.078935 1931|B,0.8767613446,0.360515216,0.1331755891|H,1.1816026245,-0.5888310 398,0.8182734152|H,1.1816438019,0.2418596435,-1.0315185528|H,1.1816795 02,1.4284803074,0.6127796675|N,-0.7909422994,0.3605767691,0.13316657|| Version=EM64W-G09RevC.01|HF=-83.2246891|RMSD=2.008e-009|RMSF=3.210e-00 6|ZeroPoint=0.0700728|Thermal=0.0739171|Dipole=-2.1893224,0.0000823,-0 .0000126|DipoleDeriv=0.1661364,0.0490782,-0.0354181,0.0302126,0.182869 8,0.0151297,-0.0218023,0.0151283,0.1929184,0.166131,-0.0552095,-0.0247 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,-0.17125749,-0.05746692,-0.11715898,-0.11652866,0.13954549,-0.0316067 4,-0.37419201,-0.00000037,-0.00000004,-0.05336262,-0.01492187,0.000026 22,0.00040486,0.02536791,-0.00000700,0.00036998,-0.01044560,-0.0000197 5,0.00041438,-0.00000645,0.00000122,0.71415157||-0.00000427,-0.0000015 5,0.00000098,-0.00000410,0.00000145,0.00000063,-0.00000430,-0.00000011 ,-0.00000168,0.00000207,0.,0.00000004,-0.00000098,-0.00000058,0.000000 57,-0.00000082,-0.00000014,-0.00000065,-0.00000089,0.00000067,0.000000 30,0.00001328,0.00000026,-0.00000019|||@ "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 1 minutes 22.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 16:01:49 2012.