Entering Link 1 = C:\G09W\l1.exe PID= 504. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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=H:\3rdyearlab\NH3BH3_opt6_31Gdp.chk ----------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------- 1/14=-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=-5/1,2,3; 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; 1/14=-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=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-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; --------------------- AmmoniaBoron 6-31G dp --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.43426 0.89217 -0.00002 H -1.43404 -0.86409 -1.01394 H -1.43406 -0.86408 1.01391 H 0.90922 -1.24678 0.00002 H 0.90939 0.20553 -0.83849 H 0.90937 0.20555 0.83848 B -1.12074 -0.27858 -0.00002 N 0.56469 -0.27854 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.212 estimate D2E/DX2 ! ! R2 R(2,7) 1.212 estimate D2E/DX2 ! ! R3 R(3,7) 1.212 estimate D2E/DX2 ! ! R4 R(4,8) 1.0277 estimate D2E/DX2 ! ! R5 R(5,8) 1.0277 estimate D2E/DX2 ! ! R6 R(6,8) 1.0277 estimate D2E/DX2 ! ! R7 R(7,8) 1.6854 estimate D2E/DX2 ! ! A1 A(1,7,2) 113.5635 estimate D2E/DX2 ! ! A2 A(1,7,3) 113.5635 estimate D2E/DX2 ! ! A3 A(1,7,8) 104.9903 estimate D2E/DX2 ! ! A4 A(2,7,3) 113.5549 estimate D2E/DX2 ! ! A5 A(2,7,8) 104.9819 estimate D2E/DX2 ! ! A6 A(3,7,8) 104.9819 estimate D2E/DX2 ! ! A7 A(4,8,5) 109.3494 estimate D2E/DX2 ! ! A8 A(4,8,6) 109.3495 estimate D2E/DX2 ! ! A9 A(4,8,7) 109.5863 estimate D2E/DX2 ! ! A10 A(5,8,6) 109.3469 estimate D2E/DX2 ! ! A11 A(5,8,7) 109.5972 estimate D2E/DX2 ! ! A12 A(6,8,7) 109.5972 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9996 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0016 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 60.0008 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -59.9959 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 60.0029 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -179.9947 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.995 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 179.9938 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0038 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 -1.434259 0.892172 -0.000024 2 1 0 -1.434040 -0.864090 -1.013935 3 1 0 -1.434059 -0.864080 1.013905 4 1 0 0.909224 -1.246779 0.000016 5 1 0 0.909386 0.205531 -0.838488 6 1 0 0.909370 0.205552 0.838484 7 5 0 -1.120738 -0.278583 -0.000015 8 7 0 0.564686 -0.278543 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027923 0.000000 3 H 2.027923 2.027840 0.000000 4 H 3.172857 2.581750 2.581744 0.000000 5 H 2.582086 2.581960 3.172879 1.676989 0.000000 6 H 2.582080 3.172879 2.581965 1.676990 1.676972 7 B 1.212008 1.212027 1.212027 2.249033 2.249179 8 N 2.316539 2.316428 2.316428 1.027710 1.027721 6 7 8 6 H 0.000000 7 B 2.249179 0.000000 8 N 1.027720 1.685424 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): 72.4161153 17.2277737 17.2276175 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 40.1372388778 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=2651068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2241527490 A.U. after 11 cycles Convg = 0.6885D-08 -V/T = 2.0112 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41457 -6.67628 -0.94079 -0.54610 -0.54610 Alpha occ. eigenvalues -- -0.49796 -0.34586 -0.26676 -0.26675 Alpha virt. eigenvalues -- 0.02593 0.10394 0.10394 0.18157 0.22015 Alpha virt. eigenvalues -- 0.22017 0.24729 0.45527 0.45527 0.47668 Alpha virt. eigenvalues -- 0.65629 0.65630 0.66522 0.77393 0.79729 Alpha virt. eigenvalues -- 0.79729 0.88831 0.95517 0.95519 0.99807 Alpha virt. eigenvalues -- 1.18455 1.18457 1.43348 1.54805 1.54805 Alpha virt. eigenvalues -- 1.65032 1.76127 1.76131 1.99109 2.08691 Alpha virt. eigenvalues -- 2.15471 2.15473 2.27414 2.27417 2.29052 Alpha virt. eigenvalues -- 2.44024 2.44029 2.45315 2.67336 2.68971 Alpha virt. eigenvalues -- 2.68976 2.89200 2.89202 3.03027 3.15385 Alpha virt. eigenvalues -- 3.21201 3.21204 3.37948 3.37951 3.64044 Alpha virt. eigenvalues -- 4.10501 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.764825 -0.020289 -0.020289 0.003145 -0.001276 -0.001276 2 H -0.020289 0.764869 -0.020301 -0.001277 -0.001277 0.003146 3 H -0.020289 -0.020301 0.764869 -0.001277 0.003146 -0.001277 4 H 0.003145 -0.001277 -0.001277 0.415173 -0.020339 -0.020338 5 H -0.001276 -0.001277 0.003146 -0.020339 0.415196 -0.020343 6 H -0.001276 0.003146 -0.001277 -0.020338 -0.020343 0.415196 7 B 0.417158 0.417153 0.417153 -0.017477 -0.017474 -0.017474 8 N -0.026725 -0.026733 -0.026733 0.336991 0.336980 0.336980 7 8 1 H 0.417158 -0.026725 2 H 0.417153 -0.026733 3 H 0.417153 -0.026733 4 H -0.017477 0.336991 5 H -0.017474 0.336980 6 H -0.017474 0.336980 7 B 3.589612 0.180331 8 N 0.180331 6.490243 Mulliken atomic charges: 1 1 H -0.115273 2 H -0.115290 3 H -0.115290 4 H 0.305398 5 H 0.305386 6 H 0.305386 7 B 0.031018 8 N -0.601334 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314836 8 N 0.314836 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 127.6800 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5118 Y= 0.0002 Z= 0.0001 Tot= 5.5118 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.2979 YY= -15.5140 ZZ= -15.5142 XY= -1.5354 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8558 YY= 0.9280 ZZ= 0.9278 XY= -1.5354 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.4202 YYY= 11.2958 ZZZ= 0.0005 XYY= 11.4038 XXY= 5.0981 XXZ= 0.0001 XZZ= 10.9764 YZZ= 5.9928 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -125.1660 YYYY= -39.7187 ZZZZ= -34.3552 XXXY= -7.6391 XXXZ= -0.0005 YYYX= -9.8637 YYYZ= -0.0002 ZZZX= -0.0006 ZZZY= -0.0001 XXYY= -28.6373 XXZZ= -27.2166 YYZZ= -13.5867 XXYZ= 0.0000 YYXZ= -0.0002 ZZXY= -2.4885 N-N= 4.013723887785D+01 E-N=-2.723310592621D+02 KE= 8.229888309878D+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 0.001366141 -0.000726598 0.000000016 2 1 0.001362186 0.000366883 0.000629587 3 1 0.001362188 0.000366939 -0.000629575 4 1 -0.000323399 0.009195513 -0.000000088 5 1 -0.000323166 -0.004601511 0.007965868 6 1 -0.000322893 -0.004601664 -0.007965491 7 5 -0.000160333 -0.000003064 0.000000020 8 7 -0.002960725 0.000003502 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.009195513 RMS 0.003354618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008774387 RMS 0.003301950 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 0.05692 0.05693 0.06534 0.06535 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18724 0.23808 0.23808 0.23809 Eigenvalues --- 0.43129 0.43129 0.43130 RFO step: Lambda=-9.75401181D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01234733 RMS(Int)= 0.00018867 Iteration 2 RMS(Cart)= 0.00020987 RMS(Int)= 0.00007254 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29036 -0.00106 0.00000 -0.00442 -0.00442 2.28594 R2 2.29040 -0.00106 0.00000 -0.00442 -0.00442 2.28598 R3 2.29040 -0.00106 0.00000 -0.00442 -0.00442 2.28598 R4 1.94209 -0.00877 0.00000 -0.02029 -0.02029 1.92180 R5 1.94211 -0.00877 0.00000 -0.02030 -0.02030 1.92181 R6 1.94211 -0.00877 0.00000 -0.02030 -0.02030 1.92181 R7 3.18499 -0.00393 0.00000 -0.02088 -0.02088 3.16411 A1 1.98206 0.00127 0.00000 0.00786 0.00779 1.98985 A2 1.98206 0.00127 0.00000 0.00786 0.00779 1.98985 A3 1.83243 -0.00155 0.00000 -0.00965 -0.00970 1.82272 A4 1.98191 0.00127 0.00000 0.00789 0.00781 1.98972 A5 1.83228 -0.00155 0.00000 -0.00962 -0.00968 1.82260 A6 1.83228 -0.00155 0.00000 -0.00962 -0.00968 1.82260 A7 1.90851 -0.00270 0.00000 -0.01677 -0.01691 1.89159 A8 1.90851 -0.00270 0.00000 -0.01677 -0.01691 1.89159 A9 1.91264 0.00269 0.00000 0.01669 0.01654 1.92918 A10 1.90846 -0.00270 0.00000 -0.01676 -0.01690 1.89156 A11 1.91283 0.00269 0.00000 0.01670 0.01655 1.92939 A12 1.91283 0.00269 0.00000 0.01670 0.01655 1.92939 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04723 0.00000 0.00000 -0.00001 -0.00001 -1.04723 D3 1.04721 0.00000 0.00000 0.00001 0.00001 1.04722 D4 -1.04713 0.00000 0.00000 -0.00001 -0.00001 -1.04714 D5 1.04725 0.00000 0.00000 -0.00002 -0.00002 1.04723 D6 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D7 1.04711 0.00000 0.00000 0.00002 0.00002 1.04713 D8 3.14148 0.00000 0.00000 0.00001 0.00001 3.14149 D9 -1.04726 0.00000 0.00000 0.00003 0.00003 -1.04724 Item Value Threshold Converged? Maximum Force 0.008774 0.000450 NO RMS Force 0.003302 0.000300 NO Maximum Displacement 0.030041 0.001800 NO RMS Displacement 0.012440 0.001200 NO Predicted change in Energy=-4.895780D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.425840 0.892883 -0.000026 2 1 0 -1.425637 -0.864447 -1.014561 3 1 0 -1.425656 -0.864433 1.014533 4 1 0 0.906855 -1.230882 0.000014 5 1 0 0.907012 0.197586 -0.824724 6 1 0 0.906996 0.197603 0.824723 7 5 0 -1.124267 -0.278592 -0.000015 8 7 0 0.550107 -0.278538 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.029160 0.000000 3 H 2.029160 2.029093 0.000000 4 H 3.154655 2.569855 2.569852 0.000000 5 H 2.570168 2.570059 3.154693 1.649459 0.000000 6 H 2.570165 3.154693 2.570061 1.649459 1.649447 7 B 1.209669 1.209691 1.209691 2.243282 2.243431 8 N 2.297084 2.296995 2.296995 1.016970 1.016979 6 7 8 6 H 0.000000 7 B 2.243432 0.000000 8 N 1.016979 1.674374 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): 73.3325186 17.4408502 17.4407253 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 40.4101594979 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=2651068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246606405 A.U. after 9 cycles Convg = 0.3850D-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 -0.000146928 -0.000060721 -0.000000004 2 1 -0.000149168 0.000033826 0.000053643 3 1 -0.000149171 0.000033846 -0.000053639 4 1 0.001052374 -0.000512600 0.000000016 5 1 0.001054814 0.000255147 -0.000442212 6 1 0.001054816 0.000255128 0.000442247 7 5 0.001269101 0.000000093 0.000000012 8 7 -0.003985838 -0.000004720 -0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.003985838 RMS 0.000950706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000848832 RMS 0.000484067 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.08D-04 DEPred=-4.90D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 6.22D-02 DXNew= 5.0454D-01 1.8672D-01 Trust test= 1.04D+00 RLast= 6.22D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05516 0.05517 0.06631 0.06632 Eigenvalues --- 0.13543 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16381 0.18432 0.23808 0.23809 0.23814 Eigenvalues --- 0.43129 0.43130 0.49096 RFO step: Lambda=-3.27666455D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.03254. Iteration 1 RMS(Cart)= 0.00218616 RMS(Int)= 0.00001201 Iteration 2 RMS(Cart)= 0.00000869 RMS(Int)= 0.00000868 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28594 -0.00002 -0.00014 -0.00010 -0.00024 2.28570 R2 2.28598 -0.00002 -0.00014 -0.00010 -0.00024 2.28574 R3 2.28598 -0.00002 -0.00014 -0.00010 -0.00024 2.28574 R4 1.92180 0.00085 -0.00066 0.00202 0.00136 1.92316 R5 1.92181 0.00085 -0.00066 0.00203 0.00137 1.92318 R6 1.92181 0.00085 -0.00066 0.00203 0.00137 1.92318 R7 3.16411 -0.00082 -0.00068 -0.00453 -0.00521 3.15890 A1 1.98985 -0.00018 0.00025 -0.00115 -0.00090 1.98894 A2 1.98985 -0.00018 0.00025 -0.00115 -0.00090 1.98894 A3 1.82272 0.00022 -0.00032 0.00145 0.00113 1.82386 A4 1.98972 -0.00018 0.00025 -0.00114 -0.00089 1.98883 A5 1.82260 0.00022 -0.00031 0.00145 0.00113 1.82374 A6 1.82260 0.00022 -0.00031 0.00145 0.00113 1.82374 A7 1.89159 -0.00078 -0.00055 -0.00498 -0.00555 1.88604 A8 1.89159 -0.00078 -0.00055 -0.00498 -0.00555 1.88604 A9 1.92918 0.00075 0.00054 0.00481 0.00533 1.93451 A10 1.89156 -0.00078 -0.00055 -0.00500 -0.00557 1.88599 A11 1.92939 0.00075 0.00054 0.00480 0.00532 1.93471 A12 1.92939 0.00075 0.00054 0.00480 0.00532 1.93471 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04723 0.00000 0.00000 0.00001 0.00001 -1.04722 D3 1.04722 0.00000 0.00000 -0.00001 -0.00001 1.04722 D4 -1.04714 0.00000 0.00000 0.00000 0.00000 -1.04714 D5 1.04723 0.00000 0.00000 0.00001 0.00001 1.04724 D6 -3.14150 0.00000 0.00000 -0.00001 -0.00001 -3.14151 D7 1.04713 0.00000 0.00000 0.00001 0.00001 1.04714 D8 3.14149 0.00000 0.00000 0.00002 0.00002 3.14151 D9 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000484 0.000300 NO Maximum Displacement 0.005459 0.001800 NO RMS Displacement 0.002186 0.001200 NO Predicted change in Energy=-1.700312D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.427264 0.892413 -0.000027 2 1 0 -1.427064 -0.864210 -1.014159 3 1 0 -1.427083 -0.864195 1.014132 4 1 0 0.909293 -1.229647 0.000012 5 1 0 0.909442 0.196972 -0.823648 6 1 0 0.909427 0.196986 0.823647 7 5 0 -1.124399 -0.278595 -0.000015 8 7 0 0.547218 -0.278543 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028346 0.000000 3 H 2.028346 2.028290 0.000000 4 H 3.156365 2.573063 2.573062 0.000000 5 H 2.573360 2.573259 3.156399 1.647318 0.000000 6 H 2.573359 3.156399 2.573260 1.647318 1.647295 7 B 1.209540 1.209561 1.209561 2.245084 2.245227 8 N 2.295586 2.295499 2.295499 1.017692 1.017702 6 7 8 6 H 0.000000 7 B 2.245227 0.000000 8 N 1.017702 1.671617 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): 73.4437389 17.4627617 17.4626389 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 40.4214286285 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=2651068. SCF Done: E(RB3LYP) = -83.2246845084 A.U. after 6 cycles Convg = 0.9778D-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 -0.000098264 0.000029972 -0.000000002 2 1 -0.000100879 -0.000012047 -0.000024418 3 1 -0.000100879 -0.000012041 0.000024420 4 1 0.000425689 -0.000356873 0.000000002 5 1 0.000427736 0.000176745 -0.000308055 6 1 0.000427730 0.000176741 0.000308059 7 5 0.000846825 0.000001277 0.000000005 8 7 -0.001827957 -0.000003773 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001827957 RMS 0.000457243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000546803 RMS 0.000229958 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.39D-05 DEPred=-1.70D-05 R= 1.40D+00 SS= 1.41D+00 RLast= 1.47D-02 DXNew= 5.0454D-01 4.4185D-02 Trust test= 1.40D+00 RLast= 1.47D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.05460 0.05461 0.06620 0.06621 Eigenvalues --- 0.08823 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16257 0.18607 0.23808 0.23809 0.23936 Eigenvalues --- 0.43129 0.43130 0.45870 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.82210887D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69064 -0.69064 Iteration 1 RMS(Cart)= 0.00121015 RMS(Int)= 0.00000755 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000688 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000688 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28570 0.00005 -0.00017 0.00042 0.00025 2.28595 R2 2.28574 0.00005 -0.00017 0.00042 0.00025 2.28599 R3 2.28574 0.00005 -0.00017 0.00042 0.00025 2.28599 R4 1.92316 0.00048 0.00094 0.00052 0.00146 1.92462 R5 1.92318 0.00048 0.00094 0.00052 0.00146 1.92464 R6 1.92318 0.00048 0.00094 0.00052 0.00146 1.92464 R7 3.15890 -0.00055 -0.00360 -0.00206 -0.00566 3.15324 A1 1.98894 -0.00010 -0.00062 -0.00029 -0.00091 1.98803 A2 1.98894 -0.00010 -0.00062 -0.00029 -0.00091 1.98803 A3 1.82386 0.00013 0.00078 0.00036 0.00114 1.82500 A4 1.98883 -0.00010 -0.00061 -0.00029 -0.00091 1.98792 A5 1.82374 0.00013 0.00078 0.00036 0.00114 1.82488 A6 1.82374 0.00013 0.00078 0.00036 0.00114 1.82488 A7 1.88604 -0.00026 -0.00383 0.00041 -0.00344 1.88260 A8 1.88604 -0.00026 -0.00383 0.00041 -0.00344 1.88260 A9 1.93451 0.00025 0.00368 -0.00038 0.00328 1.93780 A10 1.88599 -0.00026 -0.00385 0.00041 -0.00345 1.88254 A11 1.93471 0.00025 0.00367 -0.00039 0.00327 1.93797 A12 1.93471 0.00025 0.00367 -0.00039 0.00327 1.93797 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04722 0.00000 0.00001 0.00000 0.00001 -1.04721 D3 1.04722 0.00000 0.00000 0.00000 -0.00001 1.04721 D4 -1.04714 0.00000 0.00000 0.00000 0.00000 -1.04714 D5 1.04724 0.00000 0.00000 0.00000 0.00001 1.04724 D6 -3.14151 0.00000 -0.00001 0.00000 -0.00001 -3.14152 D7 1.04714 0.00000 0.00001 0.00000 0.00000 1.04714 D8 3.14151 0.00000 0.00001 0.00000 0.00001 3.14153 D9 -1.04724 0.00000 0.00000 0.00000 -0.00001 -1.04724 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.004256 0.001800 NO RMS Displacement 0.001210 0.001200 NO Predicted change in Energy=-5.555115D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.427890 0.892193 -0.000028 2 1 0 -1.427698 -0.864099 -1.013969 3 1 0 -1.427717 -0.864082 1.013943 4 1 0 0.910437 -1.229180 0.000011 5 1 0 0.910572 0.196741 -0.823239 6 1 0 0.910557 0.196753 0.823240 7 5 0 -1.123657 -0.278597 -0.000015 8 7 0 0.544966 -0.278549 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027964 0.000000 3 H 2.027964 2.027912 0.000000 4 H 3.157213 2.574551 2.574552 0.000000 5 H 2.574827 2.574735 3.157242 1.646509 0.000000 6 H 2.574827 3.157242 2.574735 1.646509 1.646479 7 B 1.209672 1.209692 1.209692 2.245250 2.245380 8 N 2.294078 2.293993 2.293993 1.018464 1.018475 6 7 8 6 H 0.000000 7 B 2.245380 0.000000 8 N 1.018475 1.668623 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): 73.4891532 17.4942453 17.4941200 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 40.4350185868 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=2651068. SCF Done: E(RB3LYP) = -83.2246902784 A.U. after 7 cycles Convg = 0.2858D-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 -0.000040303 0.000015777 0.000000000 2 1 -0.000043192 -0.000005306 -0.000012002 3 1 -0.000043191 -0.000005308 0.000012002 4 1 -0.000034857 -0.000009239 -0.000000002 5 1 -0.000033170 0.000001940 -0.000006551 6 1 -0.000033172 0.000001941 0.000006546 7 5 0.000263623 0.000001759 0.000000002 8 7 -0.000035738 -0.000001564 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263623 RMS 0.000057851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000136937 RMS 0.000037834 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.77D-06 DEPred=-5.56D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 1.06D-02 DXNew= 5.0454D-01 3.1844D-02 Trust test= 1.04D+00 RLast= 1.06D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05425 0.05426 0.06608 0.06609 Eigenvalues --- 0.08465 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16245 0.18680 0.23808 0.23809 0.23849 Eigenvalues --- 0.43129 0.43130 0.44734 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-9.68924813D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30987 -0.51902 0.20915 Iteration 1 RMS(Cart)= 0.00022289 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28595 0.00002 0.00013 0.00000 0.00013 2.28607 R2 2.28599 0.00002 0.00013 0.00000 0.00013 2.28611 R3 2.28599 0.00002 0.00013 0.00000 0.00013 2.28611 R4 1.92462 -0.00001 0.00017 -0.00016 0.00001 1.92462 R5 1.92464 -0.00001 0.00017 -0.00016 0.00001 1.92465 R6 1.92464 -0.00001 0.00017 -0.00016 0.00001 1.92465 R7 3.15324 -0.00014 -0.00066 -0.00043 -0.00109 3.15215 A1 1.98803 -0.00004 -0.00009 -0.00026 -0.00036 1.98767 A2 1.98803 -0.00004 -0.00009 -0.00026 -0.00036 1.98767 A3 1.82500 0.00005 0.00012 0.00033 0.00045 1.82544 A4 1.98792 -0.00004 -0.00010 -0.00026 -0.00036 1.98756 A5 1.82488 0.00005 0.00012 0.00033 0.00045 1.82533 A6 1.82488 0.00005 0.00012 0.00033 0.00045 1.82533 A7 1.88260 0.00003 0.00010 0.00003 0.00013 1.88274 A8 1.88260 0.00003 0.00010 0.00003 0.00013 1.88274 A9 1.93780 -0.00003 -0.00010 -0.00003 -0.00012 1.93768 A10 1.88254 0.00003 0.00010 0.00003 0.00013 1.88267 A11 1.93797 -0.00003 -0.00010 -0.00003 -0.00013 1.93784 A12 1.93797 -0.00003 -0.00010 -0.00003 -0.00013 1.93784 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D3 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D4 -1.04714 0.00000 0.00000 0.00000 0.00000 -1.04714 D5 1.04724 0.00000 0.00000 0.00000 0.00000 1.04725 D6 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14153 D7 1.04714 0.00000 0.00000 0.00000 0.00000 1.04714 D8 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D9 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04725 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001013 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-1.124395D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2097 -DE/DX = 0.0 ! ! R2 R(2,7) 1.2097 -DE/DX = 0.0 ! ! R3 R(3,7) 1.2097 -DE/DX = 0.0 ! ! R4 R(4,8) 1.0185 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0185 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0185 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6686 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 113.9056 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.9056 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5646 -DE/DX = 0.0001 ! ! A4 A(2,7,3) 113.8997 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5579 -DE/DX = 0.0001 ! ! A6 A(3,7,8) 104.5579 -DE/DX = 0.0001 ! ! A7 A(4,8,5) 107.8652 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8652 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0277 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8615 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0376 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0376 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -180.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0006 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0007 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -59.9967 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0027 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -179.9961 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.9968 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 179.9962 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0026 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.427890 0.892193 -0.000028 2 1 0 -1.427698 -0.864099 -1.013969 3 1 0 -1.427717 -0.864082 1.013943 4 1 0 0.910437 -1.229180 0.000011 5 1 0 0.910572 0.196741 -0.823239 6 1 0 0.910557 0.196753 0.823240 7 5 0 -1.123657 -0.278597 -0.000015 8 7 0 0.544966 -0.278549 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027964 0.000000 3 H 2.027964 2.027912 0.000000 4 H 3.157213 2.574551 2.574552 0.000000 5 H 2.574827 2.574735 3.157242 1.646509 0.000000 6 H 2.574827 3.157242 2.574735 1.646509 1.646479 7 B 1.209672 1.209692 1.209692 2.245250 2.245380 8 N 2.294078 2.293993 2.293993 1.018464 1.018475 6 7 8 6 H 0.000000 7 B 2.245380 0.000000 8 N 1.018475 1.668623 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): 73.4891532 17.4942453 17.4941200 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41332 -6.67460 -0.94735 -0.54780 -0.54779 Alpha occ. eigenvalues -- -0.50373 -0.34676 -0.26709 -0.26708 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18551 0.22070 Alpha virt. eigenvalues -- 0.22071 0.24961 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65286 0.65287 0.66872 0.78880 0.80146 Alpha virt. eigenvalues -- 0.80147 0.88742 0.95673 0.95675 0.99952 Alpha virt. eigenvalues -- 1.18501 1.18503 1.44149 1.54896 1.54897 Alpha virt. eigenvalues -- 1.66068 1.76078 1.76081 2.00533 2.08650 Alpha virt. eigenvalues -- 2.18125 2.18127 2.27050 2.27052 2.29431 Alpha virt. eigenvalues -- 2.44337 2.44341 2.44759 2.69184 2.69187 Alpha virt. eigenvalues -- 2.72487 2.90674 2.90677 3.04093 3.16380 Alpha virt. eigenvalues -- 3.21926 3.21928 3.40206 3.40209 3.63682 Alpha virt. eigenvalues -- 4.11343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766664 -0.020042 -0.020042 0.003399 -0.001436 -0.001436 2 H -0.020042 0.766699 -0.020052 -0.001436 -0.001437 0.003400 3 H -0.020042 -0.020052 0.766699 -0.001436 0.003400 -0.001437 4 H 0.003399 -0.001436 -0.001436 0.418975 -0.021361 -0.021361 5 H -0.001436 -0.001437 0.003400 -0.021361 0.418999 -0.021366 6 H -0.001436 0.003400 -0.001437 -0.021361 -0.021366 0.418999 7 B 0.417389 0.417384 0.417384 -0.017510 -0.017507 -0.017507 8 N -0.027555 -0.027562 -0.027562 0.338510 0.338499 0.338499 7 8 1 H 0.417389 -0.027555 2 H 0.417384 -0.027562 3 H 0.417384 -0.027562 4 H -0.017510 0.338510 5 H -0.017507 0.338499 6 H -0.017507 0.338499 7 B 3.581742 0.182663 8 N 0.182663 6.476265 Mulliken atomic charges: 1 1 H -0.116940 2 H -0.116954 3 H -0.116954 4 H 0.302221 5 H 0.302210 6 H 0.302210 7 B 0.035963 8 N -0.591757 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314885 8 N 0.314885 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 126.7172 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5622 Y= 0.0002 Z= 0.0001 Tot= 5.5622 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.1780 YY= -15.5736 ZZ= -15.5738 XY= -1.5495 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7362 YY= 0.8682 ZZ= 0.8680 XY= -1.5495 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.9716 YYY= 11.4260 ZZZ= 0.0005 XYY= 11.4401 XXY= 5.0647 XXZ= 0.0001 XZZ= 11.0085 YZZ= 5.9294 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -123.9293 YYYY= -39.7648 ZZZZ= -34.2844 XXXY= -7.7931 XXXZ= -0.0005 YYYX= -9.8095 YYYZ= -0.0002 ZZZX= -0.0006 ZZZY= -0.0001 XXYY= -28.4963 XXZZ= -27.0850 YYZZ= -13.5231 XXYZ= 0.0000 YYXZ= -0.0002 ZZXY= -2.5802 N-N= 4.043501858677D+01 E-N=-2.729582150716D+02 KE= 8.236778687866D+01 1|1|UNPC-CHWS-100|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|DL2310|19-Nov-2012|0|| # opt b3lyp/6-31g(d,p) nosymm geom=connectivity||AmmoniaBoron 6-31G dp ||0,1|H,-1.4278896862,0.8921926827,-0.0000275496|H,-1.4276975174,-0.86 40985262,-1.0139692196|H,-1.4277166377,-0.8640819002,1.0139429583|H,0. 910436791,-1.229180223,0.0000113943|H,0.9105720706,0.1967406746,-0.823 2389395|H,0.9105566326,0.1967533196,0.8232397774|B,-1.1236574885,-0.27 8596951,-0.0000150584|N,0.5449658356,-0.2785490765,0.0000006372||Versi on=EM64W-G09RevC.01|HF=-83.2246903|RMSD=2.858e-009|RMSF=5.785e-005|Dip ole=2.1883425,0.0000855,0.0000206|Quadrupole=-1.2908092,0.6454839,0.64 53252,-1.1520313,-0.0000368,-0.0000109|PG=C01 [X(B1H6N1)]||@ READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738) Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 15:06:41 2012.