Entering Link 1 = C:\G09W\l1.exe PID= 2732. 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 25-Feb-2013 ****************************************** %chk=H:\3rdyearlab\nh3bh3opt.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; -------------------- NH3-BH3 Optimisation -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.44087 1.56781 0. H -1.44109 0.00053 -0.90492 H -1.44115 0.00049 0.90486 H 0.85 -0.5218 0.00006 H 0.84952 1.04542 -0.90498 H 0.84954 1.0455 0.90492 N -1.04575 0.52288 0. B 0.4545 0.52288 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.1171 estimate D2E/DX2 ! ! R2 R(2,7) 1.1171 estimate D2E/DX2 ! ! R3 R(3,7) 1.1171 estimate D2E/DX2 ! ! R4 R(4,8) 1.117 estimate D2E/DX2 ! ! R5 R(5,8) 1.1172 estimate D2E/DX2 ! ! R6 R(6,8) 1.1172 estimate D2E/DX2 ! ! R7 R(7,8) 1.5003 estimate D2E/DX2 ! ! A1 A(1,7,2) 108.191 estimate D2E/DX2 ! ! A2 A(1,7,3) 108.1922 estimate D2E/DX2 ! ! A3 A(1,7,8) 110.7128 estimate D2E/DX2 ! ! A4 A(2,7,3) 108.193 estimate D2E/DX2 ! ! A5 A(2,7,8) 110.7248 estimate D2E/DX2 ! ! A6 A(3,7,8) 110.7282 estimate D2E/DX2 ! ! A7 A(4,8,5) 108.1971 estimate D2E/DX2 ! ! A8 A(4,8,6) 108.1957 estimate D2E/DX2 ! ! A9 A(4,8,7) 110.7359 estimate D2E/DX2 ! ! A10 A(5,8,6) 108.1987 estimate D2E/DX2 ! ! A11 A(5,8,7) 110.7071 estimate D2E/DX2 ! ! A12 A(6,8,7) 110.7081 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9967 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -59.9975 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.992 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0088 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.997 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.9866 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9984 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -179.9958 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0063 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.440866 1.567807 0.000000 2 1 0 -1.441088 0.000534 -0.904922 3 1 0 -1.441147 0.000489 0.904863 4 1 0 0.849998 -0.521803 0.000060 5 1 0 0.849520 1.045418 -0.904978 6 1 0 0.849538 1.045500 0.904921 7 7 0 -1.045752 0.522876 0.000000 8 5 0 0.454498 0.522876 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809759 0.000000 3 H 1.809769 1.809785 0.000000 4 H 3.100730 2.518115 2.518095 0.000000 5 H 2.517488 2.517671 3.100735 1.809772 0.000000 6 H 2.517466 3.100718 2.517794 1.809755 1.809899 7 N 1.117137 1.117146 1.117140 2.164537 2.164276 8 B 2.164321 2.164479 2.164517 1.117038 1.117174 6 7 8 6 H 0.000000 7 N 2.164288 0.000000 8 B 1.117173 1.500250 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 76.5501021 20.0984297 20.0981220 Standard basis: 6-31G(d,p) (6D, 7F) 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 41.7274192595 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) = -83.1836739615 A.U. after 11 cycles Convg = 0.6514D-08 -V/T = 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.43760 -6.62437 -0.92390 -0.52662 -0.52661 Alpha occ. eigenvalues -- -0.51884 -0.36533 -0.25520 -0.25520 Alpha virt. eigenvalues -- -0.00031 0.06732 0.06732 0.23255 0.24781 Alpha virt. eigenvalues -- 0.24785 0.29802 0.45128 0.45129 0.49988 Alpha virt. eigenvalues -- 0.67092 0.69322 0.69327 0.73652 0.75664 Alpha virt. eigenvalues -- 0.75665 0.86743 0.97680 0.97680 1.13698 Alpha virt. eigenvalues -- 1.20114 1.20117 1.43830 1.58540 1.58548 Alpha virt. eigenvalues -- 1.78212 1.94176 1.94191 1.95622 2.01272 Alpha virt. eigenvalues -- 2.01277 2.12759 2.25395 2.25399 2.34313 Alpha virt. eigenvalues -- 2.45714 2.45729 2.57999 2.68565 2.73392 Alpha virt. eigenvalues -- 2.73397 2.87487 2.87496 2.94155 3.25565 Alpha virt. eigenvalues -- 3.25566 3.28269 3.48937 3.48948 3.63269 Alpha virt. eigenvalues -- 4.07179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.454175 -0.021390 -0.021390 0.005355 -0.003239 -0.003240 2 H -0.021390 0.454233 -0.021390 -0.003236 -0.003238 0.005361 3 H -0.021390 -0.021390 0.454231 -0.003236 0.005361 -0.003237 4 H 0.005355 -0.003236 -0.003236 0.747928 -0.017992 -0.017993 5 H -0.003239 -0.003238 0.005361 -0.017992 0.748121 -0.017983 6 H -0.003240 0.005361 -0.003237 -0.017993 -0.017983 0.748114 7 N 0.321699 0.321661 0.321660 -0.028895 -0.028927 -0.028926 8 B -0.033113 -0.033113 -0.033110 0.422673 0.422609 0.422612 7 8 1 H 0.321699 -0.033113 2 H 0.321661 -0.033113 3 H 0.321660 -0.033110 4 H -0.028895 0.422673 5 H -0.028927 0.422609 6 H -0.028926 0.422612 7 N 6.402955 0.250717 8 B 0.250717 3.638119 Mulliken atomic charges: 1 1 H 0.301142 2 H 0.301111 3 H 0.301111 4 H -0.104606 5 H -0.104711 6 H -0.104708 7 N -0.531943 8 B -0.057395 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.371420 8 B -0.371420 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 133.0568 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6586 Y= -0.0003 Z= -0.0001 Tot= 5.6586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9036 YY= -14.9503 ZZ= -14.9505 XY= -2.9592 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0312 YY= -1.0155 ZZ= -1.0157 XY= -2.9592 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3710 YYY= -21.5081 ZZZ= 0.0000 XYY= -3.4107 XXY= -6.2254 XXZ= 0.0002 XZZ= -1.8637 YZZ= -9.7641 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -84.6691 YYYY= -51.8116 ZZZZ= -31.3567 XXXY= 0.1950 XXXZ= -0.0005 YYYX= -5.6804 YYYZ= 0.0000 ZZZX= 0.0002 ZZZY= 0.0001 XXYY= -20.3824 XXZZ= -17.1264 YYZZ= -16.5752 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= 0.9719 N-N= 4.172741925952D+01 E-N=-2.756667774088D+02 KE= 8.241615065442D+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 0.015255852 -0.058059221 0.000000707 2 1 0.015276704 0.029015607 0.050280498 3 1 0.015281130 0.029018522 -0.050274581 4 1 0.011245552 -0.052361108 0.000001508 5 1 0.011206364 0.026142260 -0.045269974 6 1 0.011206747 0.026147618 0.045268223 7 7 -0.096509990 0.000003769 -0.000008245 8 5 0.017037639 0.000092553 0.000001864 ------------------------------------------------------------------- Cartesian Forces: Max 0.096509990 RMS 0.034760871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059702499 RMS 0.028230935 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00895 0.05926 0.05926 0.05928 0.05929 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31852 0.31852 0.31855 0.31856 Eigenvalues --- 0.31856 0.31866 0.32351 RFO step: Lambda=-6.01012648D-02 EMin= 8.94965559D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.06059436 RMS(Int)= 0.00109885 Iteration 2 RMS(Cart)= 0.00154953 RMS(Int)= 0.00020252 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00020252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 -0.05970 0.00000 -0.11673 -0.11673 1.99436 R2 2.11110 -0.05970 0.00000 -0.11673 -0.11673 1.99437 R3 2.11109 -0.05970 0.00000 -0.11673 -0.11673 1.99436 R4 2.11090 0.05295 0.00000 0.10350 0.10350 2.21440 R5 2.11115 0.05286 0.00000 0.10336 0.10336 2.21452 R6 2.11115 0.05286 0.00000 0.10336 0.10336 2.21451 R7 2.83506 0.05070 0.00000 0.09784 0.09784 2.93290 A1 1.88829 -0.00660 0.00000 -0.02219 -0.02239 1.86589 A2 1.88831 -0.00660 0.00000 -0.02219 -0.02240 1.86591 A3 1.93230 0.00632 0.00000 0.02127 0.02105 1.95335 A4 1.88832 -0.00660 0.00000 -0.02221 -0.02241 1.86591 A5 1.93251 0.00631 0.00000 0.02123 0.02101 1.95352 A6 1.93257 0.00631 0.00000 0.02122 0.02099 1.95357 A7 1.88840 0.00845 0.00000 0.02842 0.02803 1.91643 A8 1.88837 0.00845 0.00000 0.02843 0.02804 1.91641 A9 1.93271 -0.00811 0.00000 -0.02729 -0.02767 1.90504 A10 1.88842 0.00843 0.00000 0.02838 0.02800 1.91642 A11 1.93220 -0.00807 0.00000 -0.02714 -0.02752 1.90469 A12 1.93222 -0.00807 0.00000 -0.02714 -0.02752 1.90470 D1 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D2 -1.04715 0.00000 0.00000 -0.00003 -0.00003 -1.04718 D3 1.04706 0.00000 0.00000 0.00002 0.00002 1.04708 D4 -1.04735 0.00000 0.00000 0.00002 0.00002 -1.04733 D5 1.04715 0.00000 0.00000 -0.00001 -0.00001 1.04714 D6 3.14136 0.00001 0.00000 0.00004 0.00004 3.14140 D7 1.04717 0.00000 0.00000 -0.00001 -0.00001 1.04716 D8 -3.14152 -0.00001 0.00000 -0.00003 -0.00003 -3.14155 D9 -1.04731 0.00000 0.00000 0.00001 0.00001 -1.04729 Item Value Threshold Converged? Maximum Force 0.059702 0.000450 NO RMS Force 0.028231 0.000300 NO Maximum Displacement 0.124432 0.001800 NO RMS Displacement 0.060114 0.001200 NO Predicted change in Energy=-3.072880D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.461937 1.501960 -0.000002 2 1 0 -1.462078 0.033438 -0.847897 3 1 0 -1.462123 0.033398 0.847842 4 1 0 0.868506 -0.584037 0.000061 5 1 0 0.868107 1.076521 -0.958811 6 1 0 0.868118 1.076610 0.958755 7 7 0 -1.067958 0.522888 -0.000004 8 5 0 0.484068 0.522917 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.695725 0.000000 3 H 1.695734 1.695740 0.000000 4 H 3.127675 2.555764 2.555736 0.000000 5 H 2.555273 2.555404 3.127630 1.917521 0.000000 6 H 2.555248 3.127621 2.555506 1.917509 1.917565 7 N 1.055369 1.055374 1.055372 2.230510 2.230284 8 B 2.178408 2.178532 2.178560 1.171810 1.171871 6 7 8 6 H 0.000000 7 N 2.230295 0.000000 8 B 1.171870 1.552025 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 76.5295437 19.1467009 19.1465854 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 41.3770890906 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) = -83.2156670077 A.U. after 10 cycles Convg = 0.8007D-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 0.008846447 -0.024586204 0.000000766 2 1 0.008848984 0.012282561 0.021291680 3 1 0.008850673 0.012284143 -0.021288269 4 1 0.000955091 -0.020452541 0.000000125 5 1 0.000944974 0.010213171 -0.017685284 6 1 0.000944617 0.010215362 0.017684591 7 7 -0.054481589 0.000010210 -0.000005179 8 5 0.025090803 0.000033298 0.000001570 ------------------------------------------------------------------- Cartesian Forces: Max 0.054481589 RMS 0.016956613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027935485 RMS 0.012298870 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.20D-02 DEPred=-3.07D-02 R= 1.04D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9998D-01 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05714 0.05715 0.06207 0.06209 Eigenvalues --- 0.15282 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16275 0.28457 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.31992 0.34155 RFO step: Lambda=-1.87011229D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.70805. Iteration 1 RMS(Cart)= 0.04357705 RMS(Int)= 0.00175005 Iteration 2 RMS(Cart)= 0.00177498 RMS(Int)= 0.00085143 Iteration 3 RMS(Cart)= 0.00000506 RMS(Int)= 0.00085142 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99436 -0.02611 -0.08265 -0.00713 -0.08978 1.90458 R2 1.99437 -0.02611 -0.08265 -0.00711 -0.08976 1.90461 R3 1.99436 -0.02611 -0.08265 -0.00711 -0.08975 1.90461 R4 2.21440 0.01963 0.07329 -0.01245 0.06083 2.27523 R5 2.21452 0.01960 0.07319 -0.01242 0.06077 2.27528 R6 2.21451 0.01960 0.07319 -0.01242 0.06077 2.27528 R7 2.93290 0.02794 0.06928 0.03627 0.10555 3.03845 A1 1.86589 -0.00096 -0.01586 0.02020 0.00420 1.87010 A2 1.86591 -0.00096 -0.01586 0.02019 0.00419 1.87010 A3 1.95335 0.00089 0.01490 -0.01859 -0.00384 1.94951 A4 1.86591 -0.00097 -0.01587 0.02012 0.00411 1.87002 A5 1.95352 0.00089 0.01488 -0.01856 -0.00384 1.94969 A6 1.95357 0.00089 0.01487 -0.01857 -0.00386 1.94970 A7 1.91643 0.00643 0.01985 0.03069 0.04858 1.96501 A8 1.91641 0.00643 0.01985 0.03070 0.04859 1.96501 A9 1.90504 -0.00652 -0.01959 -0.03106 -0.05235 1.85269 A10 1.91642 0.00642 0.01982 0.03067 0.04854 1.96496 A11 1.90469 -0.00650 -0.01948 -0.03108 -0.05226 1.85243 A12 1.90470 -0.00650 -0.01948 -0.03108 -0.05227 1.85244 D1 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D2 -1.04718 0.00000 -0.00002 0.00001 -0.00001 -1.04719 D3 1.04708 0.00000 0.00001 -0.00001 0.00001 1.04708 D4 -1.04733 0.00000 0.00001 0.00005 0.00006 -1.04727 D5 1.04714 0.00000 0.00000 0.00005 0.00005 1.04719 D6 3.14140 0.00000 0.00003 0.00004 0.00006 3.14146 D7 1.04716 0.00000 0.00000 -0.00002 -0.00002 1.04714 D8 -3.14155 0.00000 -0.00002 -0.00001 -0.00003 -3.14159 D9 -1.04729 0.00000 0.00001 -0.00003 -0.00002 -1.04731 Item Value Threshold Converged? Maximum Force 0.027935 0.000450 NO RMS Force 0.012299 0.000300 NO Maximum Displacement 0.093522 0.001800 NO RMS Displacement 0.043712 0.001200 NO Predicted change in Energy=-8.224621D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.458000 1.459337 -0.000004 2 1 0 -1.458127 0.054719 -0.810965 3 1 0 -1.458155 0.054694 0.810918 4 1 0 0.857488 -0.633526 0.000056 5 1 0 0.857154 1.101266 -1.001627 6 1 0 0.857150 1.101355 1.001577 7 7 0 -1.085343 0.522903 -0.000010 8 5 0 0.522536 0.522946 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.621915 0.000000 3 H 1.621918 1.621883 0.000000 4 H 3.121147 2.548236 2.548205 0.000000 5 H 2.547822 2.547967 3.121104 2.003216 0.000000 6 H 2.547790 3.121099 2.548036 2.003212 2.003204 7 N 1.007860 1.007875 1.007876 2.260956 2.260760 8 B 2.190742 2.190874 2.190887 1.204002 1.204027 6 7 8 6 H 0.000000 7 N 2.260766 0.000000 8 B 1.204026 1.607880 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 75.4813632 18.4341789 18.4341105 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 41.2021009101 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) = -83.2234684877 A.U. after 10 cycles Convg = 0.8589D-08 -V/T = 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002673448 0.009983242 0.000000168 2 1 -0.002675272 -0.004989329 -0.008643265 3 1 -0.002674613 -0.004988603 0.008642670 4 1 -0.000312596 -0.003459654 -0.000000242 5 1 -0.000305162 0.001728384 -0.002989484 6 1 -0.000305471 0.001728666 0.002989502 7 7 -0.005379053 -0.000004905 0.000000056 8 5 0.014325616 0.000002200 0.000000595 ------------------------------------------------------------------- Cartesian Forces: Max 0.014325616 RMS 0.004960532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013402387 RMS 0.004424901 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -7.80D-03 DEPred=-8.22D-03 R= 9.49D-01 SS= 1.41D+00 RLast= 2.49D-01 DXNew= 8.4853D-01 7.4565D-01 Trust test= 9.49D-01 RLast= 2.49D-01 DXMaxT set to 7.46D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05753 0.05754 0.06735 0.06736 Eigenvalues --- 0.13991 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16296 0.25171 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32662 0.45668 RFO step: Lambda=-1.64698613D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of -0.01601. Iteration 1 RMS(Cart)= 0.01458101 RMS(Int)= 0.00014403 Iteration 2 RMS(Cart)= 0.00018160 RMS(Int)= 0.00005248 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90458 0.01026 0.00144 0.01903 0.02047 1.92505 R2 1.90461 0.01026 0.00144 0.01903 0.02047 1.92507 R3 1.90461 0.01026 0.00144 0.01903 0.02046 1.92507 R4 2.27523 0.00324 -0.00097 0.01926 0.01828 2.29352 R5 2.27528 0.00323 -0.00097 0.01924 0.01827 2.29355 R6 2.27528 0.00323 -0.00097 0.01924 0.01827 2.29355 R7 3.03845 0.01340 -0.00169 0.05243 0.05074 3.08920 A1 1.87010 0.00115 -0.00007 0.00595 0.00587 1.87597 A2 1.87010 0.00115 -0.00007 0.00595 0.00587 1.87597 A3 1.94951 -0.00106 0.00006 -0.00550 -0.00546 1.94405 A4 1.87002 0.00115 -0.00007 0.00594 0.00586 1.87588 A5 1.94969 -0.00106 0.00006 -0.00551 -0.00546 1.94422 A6 1.94970 -0.00106 0.00006 -0.00552 -0.00548 1.94423 A7 1.96501 0.00142 -0.00078 0.01331 0.01241 1.97742 A8 1.96501 0.00142 -0.00078 0.01332 0.01242 1.97742 A9 1.85269 -0.00164 0.00084 -0.01539 -0.01465 1.83803 A10 1.96496 0.00141 -0.00078 0.01326 0.01236 1.97733 A11 1.85243 -0.00163 0.00084 -0.01529 -0.01456 1.83787 A12 1.85244 -0.00163 0.00084 -0.01530 -0.01456 1.83787 D1 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D2 -1.04719 0.00000 0.00000 0.00001 0.00001 -1.04718 D3 1.04708 0.00000 0.00000 0.00001 0.00001 1.04709 D4 -1.04727 0.00000 0.00000 0.00002 0.00002 -1.04725 D5 1.04719 0.00000 0.00000 0.00002 0.00002 1.04721 D6 3.14146 0.00000 0.00000 0.00002 0.00002 3.14148 D7 1.04714 0.00000 0.00000 0.00001 0.00001 1.04715 D8 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D9 -1.04731 0.00000 0.00000 0.00001 0.00001 -1.04731 Item Value Threshold Converged? Maximum Force 0.013402 0.000450 NO RMS Force 0.004425 0.000300 NO Maximum Displacement 0.034714 0.001800 NO RMS Displacement 0.014521 0.001200 NO Predicted change in Energy=-8.285348D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.465327 1.471436 -0.000009 2 1 0 -1.465431 0.048646 -0.821445 3 1 0 -1.465451 0.048634 0.821404 4 1 0 0.861444 -0.647622 0.000050 5 1 0 0.861198 1.108328 -1.013811 6 1 0 0.861188 1.108410 1.013767 7 7 0 -1.093826 0.522901 -0.000012 8 5 0 0.540906 0.522962 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.642890 0.000000 3 H 1.642890 1.642849 0.000000 4 H 3.147106 2.563980 2.563950 0.000000 5 H 2.563662 2.563813 3.147104 2.027629 0.000000 6 H 2.563631 3.147104 2.563860 2.027628 2.027579 7 N 1.018692 1.018705 1.018705 2.278861 2.278735 8 B 2.219138 2.219265 2.219270 1.213677 1.213695 6 7 8 6 H 0.000000 7 N 2.278739 0.000000 8 B 1.213695 1.634732 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): 73.6323776 17.9774574 17.9773141 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 40.7241513079 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) = -83.2244534628 A.U. after 10 cycles Convg = 0.6239D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000243311 0.000472681 -0.000000194 2 1 0.000242278 -0.000233572 -0.000408046 3 1 0.000242389 -0.000233639 0.000408662 4 1 -0.000725854 0.001133941 -0.000000222 5 1 -0.000720941 -0.000567908 0.000983511 6 1 -0.000721112 -0.000568122 -0.000983321 7 7 -0.007331026 0.000000055 -0.000000519 8 5 0.008770956 -0.000003436 0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.008770956 RMS 0.002388761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006603049 RMS 0.001352528 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.85D-04 DEPred=-8.29D-04 R= 1.19D+00 SS= 1.41D+00 RLast= 7.83D-02 DXNew= 1.2540D+00 2.3481D-01 Trust test= 1.19D+00 RLast= 7.83D-02 DXMaxT set to 7.46D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05808 0.05809 0.06878 0.06879 Eigenvalues --- 0.11256 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16280 0.21354 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.37459 0.45681 RFO step: Lambda=-2.01769270D-04 EMin= 8.94965547D-03 Quartic linear search produced a step of 0.27287. Iteration 1 RMS(Cart)= 0.00674271 RMS(Int)= 0.00005786 Iteration 2 RMS(Cart)= 0.00004351 RMS(Int)= 0.00004399 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92505 0.00035 0.00559 -0.00538 0.00020 1.92525 R2 1.92507 0.00035 0.00558 -0.00538 0.00020 1.92528 R3 1.92507 0.00035 0.00558 -0.00538 0.00020 1.92528 R4 2.29352 -0.00129 0.00499 -0.00393 0.00106 2.29458 R5 2.29355 -0.00129 0.00499 -0.00393 0.00106 2.29461 R6 2.29355 -0.00129 0.00499 -0.00393 0.00106 2.29461 R7 3.08920 0.00660 0.01385 0.02577 0.03961 3.12881 A1 1.87597 0.00038 0.00160 0.00234 0.00393 1.87990 A2 1.87597 0.00038 0.00160 0.00234 0.00393 1.87990 A3 1.94405 -0.00036 -0.00149 -0.00218 -0.00368 1.94037 A4 1.87588 0.00038 0.00160 0.00234 0.00393 1.87982 A5 1.94422 -0.00036 -0.00149 -0.00219 -0.00369 1.94053 A6 1.94423 -0.00036 -0.00149 -0.00220 -0.00370 1.94053 A7 1.97742 0.00045 0.00339 0.00408 0.00736 1.98478 A8 1.97742 0.00045 0.00339 0.00408 0.00736 1.98479 A9 1.83803 -0.00054 -0.00400 -0.00491 -0.00899 1.82905 A10 1.97733 0.00045 0.00337 0.00405 0.00733 1.98465 A11 1.83787 -0.00054 -0.00397 -0.00489 -0.00894 1.82893 A12 1.83787 -0.00054 -0.00397 -0.00489 -0.00895 1.82893 D1 3.14155 0.00000 0.00000 0.00001 0.00002 3.14156 D2 -1.04718 0.00000 0.00000 0.00002 0.00002 -1.04716 D3 1.04709 0.00000 0.00000 0.00001 0.00001 1.04710 D4 -1.04725 0.00000 0.00001 0.00002 0.00002 -1.04723 D5 1.04721 0.00000 0.00001 0.00002 0.00003 1.04724 D6 3.14148 0.00000 0.00001 0.00001 0.00002 3.14149 D7 1.04715 0.00000 0.00000 0.00001 0.00002 1.04717 D8 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14155 D9 -1.04731 0.00000 0.00000 0.00001 0.00001 -1.04729 Item Value Threshold Converged? Maximum Force 0.006603 0.000450 NO RMS Force 0.001353 0.000300 NO Maximum Displacement 0.024690 0.001800 NO RMS Displacement 0.006723 0.001200 NO Predicted change in Energy=-1.410371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.469770 1.472897 -0.000020 2 1 0 -1.469858 0.047899 -0.822710 3 1 0 -1.469872 0.047905 0.822681 4 1 0 0.864122 -0.650993 0.000041 5 1 0 0.863923 1.110026 -1.016713 6 1 0 0.863908 1.110095 1.016678 7 7 0 -1.101722 0.522900 -0.000013 8 5 0 0.553972 0.522967 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645429 0.000000 3 H 1.645429 1.645390 0.000000 4 H 3.155624 2.571543 2.571522 0.000000 5 H 2.571277 2.571436 3.155641 2.033465 0.000000 6 H 2.571255 3.155640 2.571460 2.033465 2.033390 7 N 1.018800 1.018812 1.018813 2.289666 2.289576 8 B 2.235598 2.235716 2.235717 1.214238 1.214254 6 7 8 6 H 0.000000 7 N 2.289577 0.000000 8 B 1.214254 1.655694 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): 73.2877987 17.6694686 17.6692905 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 40.5183924122 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) = -83.2246407891 A.U. after 9 cycles Convg = 0.4838D-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 0.000200997 0.000006907 -0.000000150 2 1 0.000199443 -0.000000155 -0.000004528 3 1 0.000199616 0.000000078 0.000004351 4 1 -0.000479043 0.001716412 -0.000000088 5 1 -0.000475734 -0.000860106 0.001485741 6 1 -0.000475706 -0.000860359 -0.001485586 7 7 -0.002830594 -0.000000059 0.000000308 8 5 0.003661022 -0.000002718 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.003661022 RMS 0.001137578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002230538 RMS 0.000724579 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.87D-04 DEPred=-1.41D-04 R= 1.33D+00 SS= 1.41D+00 RLast= 4.54D-02 DXNew= 1.2540D+00 1.3626D-01 Trust test= 1.33D+00 RLast= 4.54D-02 DXMaxT set to 7.46D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05845 0.05846 0.06965 0.06966 Eigenvalues --- 0.09128 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16235 0.19503 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.35039 0.47049 RFO step: Lambda=-3.47383649D-05 EMin= 8.94965442D-03 Quartic linear search produced a step of 0.47570. Iteration 1 RMS(Cart)= 0.00360519 RMS(Int)= 0.00001707 Iteration 2 RMS(Cart)= 0.00000488 RMS(Int)= 0.00001638 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92525 -0.00007 0.00010 -0.00004 0.00006 1.92531 R2 1.92528 -0.00007 0.00010 -0.00004 0.00005 1.92533 R3 1.92528 -0.00007 0.00010 -0.00005 0.00005 1.92533 R4 2.29458 -0.00178 0.00050 -0.00546 -0.00495 2.28963 R5 2.29461 -0.00178 0.00050 -0.00545 -0.00495 2.28966 R6 2.29461 -0.00178 0.00050 -0.00545 -0.00495 2.28966 R7 3.12881 0.00223 0.01884 0.00224 0.02109 3.14990 A1 1.87990 0.00018 0.00187 0.00052 0.00239 1.88228 A2 1.87990 0.00018 0.00187 0.00052 0.00239 1.88228 A3 1.94037 -0.00017 -0.00175 -0.00049 -0.00225 1.93812 A4 1.87982 0.00018 0.00187 0.00053 0.00240 1.88221 A5 1.94053 -0.00017 -0.00176 -0.00049 -0.00226 1.93827 A6 1.94053 -0.00017 -0.00176 -0.00049 -0.00226 1.93827 A7 1.98478 0.00003 0.00350 -0.00072 0.00275 1.98753 A8 1.98479 0.00003 0.00350 -0.00072 0.00275 1.98753 A9 1.82905 -0.00003 -0.00428 0.00088 -0.00342 1.82562 A10 1.98465 0.00003 0.00348 -0.00070 0.00275 1.98740 A11 1.82893 -0.00003 -0.00425 0.00088 -0.00341 1.82552 A12 1.82893 -0.00003 -0.00426 0.00088 -0.00341 1.82552 D1 3.14156 0.00000 0.00001 0.00001 0.00002 3.14158 D2 -1.04716 0.00000 0.00001 0.00001 0.00002 -1.04714 D3 1.04710 0.00000 0.00000 0.00002 0.00002 1.04712 D4 -1.04723 0.00000 0.00001 0.00001 0.00002 -1.04721 D5 1.04724 0.00000 0.00001 0.00000 0.00002 1.04725 D6 3.14149 0.00000 0.00001 0.00001 0.00002 3.14152 D7 1.04717 0.00000 0.00001 0.00002 0.00002 1.04719 D8 -3.14155 0.00000 0.00001 0.00001 0.00002 -3.14153 D9 -1.04729 0.00000 0.00001 0.00002 0.00003 -1.04727 Item Value Threshold Converged? Maximum Force 0.002231 0.000450 NO RMS Force 0.000725 0.000300 NO Maximum Displacement 0.012341 0.001800 NO RMS Displacement 0.003605 0.001200 NO Predicted change in Energy=-3.619528D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.472272 1.473748 -0.000032 2 1 0 -1.472349 0.047461 -0.823445 3 1 0 -1.472360 0.047489 0.823429 4 1 0 0.865973 -0.649509 0.000031 5 1 0 0.865789 1.109293 -1.015424 6 1 0 0.865772 1.109345 1.015399 7 7 0 -1.106351 0.522899 -0.000014 8 5 0 0.560502 0.522969 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646907 0.000000 3 H 1.646907 1.646874 0.000000 4 H 3.158418 2.575195 2.575187 0.000000 5 H 2.574952 2.575118 3.158441 2.030895 0.000000 6 H 2.574944 3.158442 2.575122 2.030896 2.030822 7 N 1.018829 1.018840 1.018840 2.294472 2.294396 8 B 2.244137 2.244249 2.244248 1.211618 1.211636 6 7 8 6 H 0.000000 7 N 2.294395 0.000000 8 B 1.211636 1.666853 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): 73.3474896 17.5126826 17.5125172 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 40.4315638476 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) = -83.2246858344 A.U. after 8 cycles Convg = 0.1000D-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 0.000141397 -0.000246697 -0.000000068 2 1 0.000138993 0.000126255 0.000215016 3 1 0.000138859 0.000126135 -0.000214834 4 1 -0.000179342 0.000773564 0.000000008 5 1 -0.000176947 -0.000389535 0.000669813 6 1 -0.000176901 -0.000389648 -0.000669762 7 7 -0.000533103 0.000001064 -0.000000079 8 5 0.000647044 -0.000001137 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773564 RMS 0.000344028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000795070 RMS 0.000277614 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 2 3 4 5 6 DE= -4.50D-05 DEPred=-3.62D-05 R= 1.24D+00 SS= 1.41D+00 RLast= 2.47D-02 DXNew= 1.2540D+00 7.3986D-02 Trust test= 1.24D+00 RLast= 2.47D-02 DXMaxT set to 7.46D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05868 0.05869 0.06998 0.06999 Eigenvalues --- 0.08341 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16110 0.18844 0.27790 0.31852 0.31855 Eigenvalues --- 0.31856 0.31861 0.47996 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.06032722D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22694 -0.22694 Iteration 1 RMS(Cart)= 0.00100670 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92531 -0.00028 0.00001 -0.00047 -0.00046 1.92485 R2 1.92533 -0.00028 0.00001 -0.00047 -0.00046 1.92487 R3 1.92533 -0.00028 0.00001 -0.00047 -0.00046 1.92487 R4 2.28963 -0.00080 -0.00112 -0.00189 -0.00301 2.28662 R5 2.28966 -0.00079 -0.00112 -0.00188 -0.00301 2.28665 R6 2.28966 -0.00079 -0.00112 -0.00188 -0.00301 2.28665 R7 3.14990 0.00011 0.00479 -0.00236 0.00243 3.15233 A1 1.88228 0.00004 0.00054 -0.00009 0.00045 1.88274 A2 1.88228 0.00004 0.00054 -0.00009 0.00046 1.88274 A3 1.93812 -0.00004 -0.00051 0.00008 -0.00043 1.93769 A4 1.88221 0.00004 0.00054 -0.00008 0.00046 1.88267 A5 1.93827 -0.00004 -0.00051 0.00008 -0.00043 1.93784 A6 1.93827 -0.00004 -0.00051 0.00008 -0.00043 1.93783 A7 1.98753 -0.00003 0.00062 -0.00058 0.00004 1.98757 A8 1.98753 -0.00003 0.00062 -0.00058 0.00004 1.98757 A9 1.82562 0.00003 -0.00078 0.00072 -0.00006 1.82557 A10 1.98740 -0.00003 0.00062 -0.00056 0.00006 1.98745 A11 1.82552 0.00003 -0.00077 0.00072 -0.00006 1.82546 A12 1.82552 0.00003 -0.00077 0.00072 -0.00006 1.82546 D1 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04714 0.00000 0.00000 0.00000 0.00000 -1.04714 D3 1.04712 0.00000 0.00001 0.00000 0.00001 1.04713 D4 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D5 1.04725 0.00000 0.00000 -0.00001 0.00000 1.04725 D6 3.14152 0.00000 0.00000 0.00000 0.00001 3.14152 D7 1.04719 0.00000 0.00001 0.00000 0.00001 1.04720 D8 -3.14153 0.00000 0.00001 0.00000 0.00000 -3.14153 D9 -1.04727 0.00000 0.00001 0.00001 0.00001 -1.04726 Item Value Threshold Converged? Maximum Force 0.000795 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.002883 0.001800 NO RMS Displacement 0.001007 0.001200 YES Predicted change in Energy=-3.962444D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.472426 1.473680 -0.000035 2 1 0 -1.472505 0.047495 -0.823386 3 1 0 -1.472517 0.047527 0.823372 4 1 0 0.866139 -0.647983 0.000029 5 1 0 0.865950 1.108531 -1.014108 6 1 0 0.865933 1.108578 1.014085 7 7 0 -1.107004 0.522898 -0.000014 8 5 0 0.561135 0.522970 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646788 0.000000 3 H 1.646788 1.646758 0.000000 4 H 3.157584 2.575065 2.575061 0.000000 5 H 2.574816 2.574984 3.157608 2.028255 0.000000 6 H 2.574812 3.157608 2.574985 2.028255 2.028193 7 N 1.018586 1.018597 1.018598 2.294397 2.294319 8 B 2.244820 2.244935 2.244934 1.210025 1.210044 6 7 8 6 H 0.000000 7 N 2.294319 0.000000 8 B 1.210044 1.668139 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): 73.4666956 17.4986298 17.4984871 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 40.4345744471 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) = -83.2246903208 A.U. after 7 cycles Convg = 0.1642D-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 0.000053229 -0.000095823 -0.000000005 2 1 0.000050761 0.000050695 0.000084652 3 1 0.000050762 0.000050777 -0.000084763 4 1 -0.000041529 0.000113226 0.000000007 5 1 -0.000039008 -0.000059435 0.000099049 6 1 -0.000038976 -0.000059474 -0.000099038 7 7 -0.000056191 0.000000953 0.000000131 8 5 0.000020951 -0.000000917 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113226 RMS 0.000059351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000121318 RMS 0.000057204 Search for a local minimum. Step number 7 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -4.49D-06 DEPred=-3.96D-06 R= 1.13D+00 SS= 1.41D+00 RLast= 5.91D-03 DXNew= 1.2540D+00 1.7719D-02 Trust test= 1.13D+00 RLast= 5.91D-03 DXMaxT set to 7.46D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05873 0.05873 0.06999 0.07000 Eigenvalues --- 0.08059 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16052 0.19827 0.23569 0.31852 0.31855 Eigenvalues --- 0.31856 0.31861 0.45672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.69571787D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26887 -0.32617 0.05730 Iteration 1 RMS(Cart)= 0.00029399 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92485 -0.00011 -0.00013 -0.00013 -0.00025 1.92460 R2 1.92487 -0.00011 -0.00013 -0.00013 -0.00025 1.92462 R3 1.92487 -0.00011 -0.00013 -0.00013 -0.00025 1.92462 R4 2.28662 -0.00012 -0.00053 0.00002 -0.00051 2.28611 R5 2.28665 -0.00012 -0.00052 0.00002 -0.00051 2.28614 R6 2.28665 -0.00012 -0.00052 0.00002 -0.00051 2.28614 R7 3.15233 -0.00010 -0.00055 -0.00001 -0.00056 3.15176 A1 1.88274 0.00001 -0.00001 0.00010 0.00009 1.88283 A2 1.88274 0.00001 -0.00001 0.00010 0.00009 1.88283 A3 1.93769 -0.00001 0.00001 -0.00010 -0.00009 1.93760 A4 1.88267 0.00001 -0.00001 0.00010 0.00009 1.88276 A5 1.93784 -0.00001 0.00001 -0.00010 -0.00008 1.93775 A6 1.93783 -0.00001 0.00001 -0.00010 -0.00008 1.93775 A7 1.98757 0.00001 -0.00015 0.00016 0.00002 1.98759 A8 1.98757 0.00001 -0.00015 0.00016 0.00002 1.98759 A9 1.82557 -0.00001 0.00018 -0.00021 -0.00003 1.82554 A10 1.98745 0.00001 -0.00014 0.00017 0.00003 1.98748 A11 1.82546 -0.00001 0.00018 -0.00021 -0.00003 1.82543 A12 1.82546 -0.00001 0.00018 -0.00021 -0.00003 1.82543 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04714 0.00000 0.00000 0.00000 0.00000 -1.04714 D3 1.04713 0.00000 0.00000 0.00000 0.00000 1.04714 D4 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D5 1.04725 0.00000 0.00000 0.00000 0.00000 1.04725 D6 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D9 -1.04726 0.00000 0.00000 0.00000 0.00000 -1.04725 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000508 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-1.611643D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0186 -DE/DX = -0.0001 ! ! R2 R(2,7) 1.0186 -DE/DX = -0.0001 ! ! R3 R(3,7) 1.0186 -DE/DX = -0.0001 ! ! R4 R(4,8) 1.21 -DE/DX = -0.0001 ! ! R5 R(5,8) 1.21 -DE/DX = -0.0001 ! ! R6 R(6,8) 1.21 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6681 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 107.873 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.873 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0212 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8692 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0298 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0297 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.8796 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.8796 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.5972 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.8728 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.591 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.591 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 179.9998 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -59.9967 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 59.9963 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0005 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.003 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 179.996 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0001 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -179.9964 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0034 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.472426 1.473680 -0.000035 2 1 0 -1.472505 0.047495 -0.823386 3 1 0 -1.472517 0.047527 0.823372 4 1 0 0.866139 -0.647983 0.000029 5 1 0 0.865950 1.108531 -1.014108 6 1 0 0.865933 1.108578 1.014085 7 7 0 -1.107004 0.522898 -0.000014 8 5 0 0.561135 0.522970 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646788 0.000000 3 H 1.646788 1.646758 0.000000 4 H 3.157584 2.575065 2.575061 0.000000 5 H 2.574816 2.574984 3.157608 2.028255 0.000000 6 H 2.574812 3.157608 2.574985 2.028255 2.028193 7 N 1.018586 1.018597 1.018598 2.294397 2.294319 8 B 2.244820 2.244935 2.244934 1.210025 1.210044 6 7 8 6 H 0.000000 7 N 2.294319 0.000000 8 B 1.210044 1.668139 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): 73.4666956 17.4986298 17.4984871 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41342 -6.67466 -0.94738 -0.54785 -0.54783 Alpha occ. eigenvalues -- -0.50375 -0.34681 -0.26700 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10582 0.18566 0.22063 Alpha virt. eigenvalues -- 0.22064 0.24955 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65292 0.65294 0.66862 0.78870 0.80134 Alpha virt. eigenvalues -- 0.80135 0.88739 0.95654 0.95656 0.99940 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44147 1.54901 1.54902 Alpha virt. eigenvalues -- 1.66067 1.76065 1.76069 2.00514 2.08657 Alpha virt. eigenvalues -- 2.18091 2.18093 2.27031 2.27033 2.29435 Alpha virt. eigenvalues -- 2.44310 2.44314 2.44792 2.69149 2.69152 Alpha virt. eigenvalues -- 2.72441 2.90644 2.90647 3.04020 3.16344 Alpha virt. eigenvalues -- 3.21875 3.21878 3.40166 3.40168 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418944 -0.021354 -0.021354 0.003399 -0.001438 -0.001438 2 H -0.021354 0.418967 -0.021359 -0.001438 -0.001439 0.003400 3 H -0.021354 -0.021359 0.418967 -0.001438 0.003400 -0.001439 4 H 0.003399 -0.001438 -0.001438 0.766706 -0.020035 -0.020035 5 H -0.001438 -0.001439 0.003400 -0.020035 0.766738 -0.020045 6 H -0.001438 0.003400 -0.001439 -0.020035 -0.020045 0.766738 7 N 0.338493 0.338483 0.338483 -0.027543 -0.027549 -0.027549 8 B -0.017534 -0.017532 -0.017532 0.417343 0.417340 0.417340 7 8 1 H 0.338493 -0.017534 2 H 0.338483 -0.017532 3 H 0.338483 -0.017532 4 H -0.027543 0.417343 5 H -0.027549 0.417340 6 H -0.027549 0.417340 7 N 6.475974 0.182831 8 B 0.182831 3.582046 Mulliken atomic charges: 1 1 H 0.302282 2 H 0.302272 3 H 0.302272 4 H -0.116959 5 H -0.116971 6 H -0.116971 7 N -0.591623 8 B 0.035698 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315203 8 B -0.315203 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 141.4984 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5648 Y= -0.0003 Z= 0.0000 Tot= 5.5648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9270 YY= -15.5751 ZZ= -15.5751 XY= -2.9099 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4321 YY= -1.2160 ZZ= -1.2160 XY= -2.9099 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5927 YYY= -22.8438 ZZZ= 0.0003 XYY= -3.7788 XXY= -6.2378 XXZ= 0.0001 XZZ= -2.2570 YZZ= -9.7372 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.5471 YYYY= -56.5248 ZZZZ= -34.2962 XXXY= -1.3561 XXXZ= -0.0002 YYYX= -5.7207 YYYZ= -0.0001 ZZZX= -0.0002 ZZZY= 0.0002 XXYY= -22.8918 XXZZ= -19.6293 YYZZ= -17.3567 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= 0.2016 N-N= 4.043457444709D+01 E-N=-2.729557730806D+02 KE= 8.236639973361D+01 1|1|UNPC-CHWS-LAP80|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|JG2210|25-Feb-2013|0 ||# opt b3lyp/6-31g(d,p) nosymm geom=connectivity||NH3-BH3 Optimisatio n||0,1|H,-1.4724257708,1.4736795237,-0.0000347958|H,-1.4725050906,0.04 74947505,-0.8233858497|H,-1.4725169335,0.0475267546,0.8233719547|H,0.8 661387526,-0.6479833966,0.0000292138|H,0.8659496142,1.1085312444,-1.01 4107706|H,0.8659325502,1.1085783139,1.0140851166|N,-1.1070044647,0.522 8981289,-0.0000136473|B,0.5611349824,0.5229701605,-0.0000002864||Versi on=EM64W-G09RevC.01|HF=-83.2246903|RMSD=1.642e-009|RMSF=5.935e-005|Dip ole=-2.1893446,-0.0001244,-0.0000172|Quadrupole=1.8081869,-0.9040911,- 0.9040959,-2.1634359,0.0000415,-0.0000172|PG=C01 [X(B1H6N1)]||@ OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL. Job cpu time: 0 days 0 hours 8 minutes 59.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 23:43:45 2013.