Entering Link 1 = C:\G09W\l1.exe PID= 4872. 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 15-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\jt2010\Desktop\3rdyearlab\BH3_OPT_2.chk ----------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------- 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; ------- BH3_opt ------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B 0. 0. 0.09171 H 0. 1.45024 0.47488 H 0. -1.45024 0.47488 H 0. 0. -1.40829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,3) 1.5 estimate D2E/DX2 ! ! R3 R(1,4) 1.5 estimate D2E/DX2 ! ! A1 A(2,1,3) 150.4 estimate D2E/DX2 ! ! A2 A(2,1,4) 104.8 estimate D2E/DX2 ! ! A3 A(3,1,4) 104.8 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.091708 2 1 0 0.000000 1.450235 0.474876 3 1 0 0.000000 -1.450235 0.474876 4 1 0 0.000000 0.000000 -1.408292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.500000 0.000000 3 H 1.500000 2.900470 0.000000 4 H 1.500000 2.376868 2.376868 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Rotational constants (GHZ): 200.1834550 119.2134600 74.7175730 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. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 5.9194906114 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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=1020451. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.5206540990 A.U. after 10 cycles Convg = 0.2240D-08 -V/T = 2.0333 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -6.85688 -0.47189 -0.34360 -0.29295 Alpha virt. eigenvalues -- -0.07918 0.00528 0.09263 0.14234 0.41056 Alpha virt. eigenvalues -- 0.41813 0.46945 0.54838 0.77154 0.81618 Alpha virt. eigenvalues -- 0.82298 1.18404 1.21888 1.25750 1.36336 Alpha virt. eigenvalues -- 1.42969 2.04049 2.08612 2.13196 2.16512 Alpha virt. eigenvalues -- 2.17205 2.30009 2.52547 2.54940 2.85950 Alpha virt. eigenvalues -- 3.51960 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.824447 0.349220 0.349220 0.355041 2 H 0.349220 0.707551 -0.007422 -0.023659 3 H 0.349220 -0.007422 0.707551 -0.023659 4 H 0.355041 -0.023659 -0.023659 0.762970 Mulliken atomic charges: 1 1 B 0.122072 2 H -0.025690 3 H -0.025690 4 H -0.070693 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 44.4600 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4559 Tot= 0.4559 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.9878 YY= -9.1809 ZZ= -10.5330 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2461 YY= 0.0530 ZZ= -1.2991 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.1158 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2428 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.3004 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.4079 YYYY= -34.6152 ZZZZ= -30.0043 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.2751 XXZZ= -6.6658 YYZZ= -11.7587 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.919490611426D+00 E-N=-7.173779764214D+01 KE= 2.566656101599D+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 5 0.000000000 0.000000000 -0.062233626 2 1 0.000000000 -0.075698901 -0.002661106 3 1 0.000000000 0.075698901 -0.002661106 4 1 0.000000000 0.000000000 0.067555838 ------------------------------------------------------------------- Cartesian Forces: Max 0.075698901 RMS 0.040734533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.073867243 RMS 0.049254331 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.11333 R2 0.00000 0.11333 R3 0.00000 0.00000 0.11333 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.11333 0.11333 0.11333 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-8.44222564D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.11042598 RMS(Int)= 0.00193093 Iteration 2 RMS(Cart)= 0.00201352 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.07387 0.00000 -0.17272 -0.17272 2.66187 R2 2.83459 -0.07387 0.00000 -0.17272 -0.17272 2.66187 R3 2.83459 -0.06756 0.00000 -0.15796 -0.15796 2.67663 A1 2.62498 -0.03168 0.00000 -0.05993 -0.05993 2.56505 A2 1.82910 0.01584 0.00000 0.02996 0.02996 1.85907 A3 1.82910 0.01584 0.00000 0.02996 0.02996 1.85907 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.073867 0.000450 NO RMS Force 0.049254 0.000300 NO Maximum Displacement 0.188513 0.001800 NO RMS Displacement 0.110643 0.001200 NO Predicted change in Energy=-3.380952D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.062164 2 1 0 0.000000 1.350478 0.462625 3 1 0 0.000000 -1.350478 0.462625 4 1 0 0.000000 0.000000 -1.354247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.408602 0.000000 3 H 1.408602 2.700956 0.000000 4 H 1.416412 2.263806 2.263806 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Rotational constants (GHZ): 218.0473837 137.4760001 84.3159227 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. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.2882075832 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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= 2.07D+03 ExpMxC= 3.11D+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=1020451. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.5574467419 A.U. after 9 cycles Convg = 0.3787D-08 -V/T = 2.0292 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 5 0.000000000 0.000000000 -0.054608086 2 1 0.000000000 -0.066170796 -0.001861153 3 1 0.000000000 0.066170796 -0.001861153 4 1 0.000000000 0.000000000 0.058330391 ------------------------------------------------------------------- Cartesian Forces: Max 0.066170796 RMS 0.035529980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.063969467 RMS 0.043021984 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.68D-02 DEPred=-3.38D-02 R= 1.09D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.09D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.09623 R2 -0.01710 0.09623 R3 -0.01529 -0.01529 0.09966 A1 -0.01507 -0.01507 -0.01373 0.15163 A2 0.00753 0.00753 0.00686 0.00419 0.15791 A3 0.00753 0.00753 0.00686 0.00419 -0.00209 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15791 D1 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13755378 RMS(Int)= 0.09175422 Iteration 2 RMS(Cart)= 0.09184243 RMS(Int)= 0.00028799 Iteration 3 RMS(Cart)= 0.00029111 RMS(Int)= 0.00000006 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66187 -0.06397 -0.34543 0.00000 -0.34543 2.31644 R2 2.66187 -0.06397 -0.34543 0.00000 -0.34543 2.31644 R3 2.67663 -0.05833 -0.31592 0.00000 -0.31592 2.36071 A1 2.56505 -0.03022 -0.11986 0.00000 -0.11986 2.44519 A2 1.85907 0.01511 0.05993 0.00000 0.05993 1.91900 A3 1.85907 0.01511 0.05993 0.00000 0.05993 1.91900 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.063969 0.000450 NO RMS Force 0.043022 0.000300 NO Maximum Displacement 0.374608 0.001800 NO RMS Displacement 0.222333 0.001200 NO Predicted change in Energy=-5.803908D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.011473 2 1 0 0.000000 1.152244 0.429728 3 1 0 0.000000 -1.152244 0.429728 4 1 0 0.000000 0.000000 -1.237762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.225807 0.000000 3 H 1.225807 2.304488 0.000000 4 H 1.249235 2.026867 2.026867 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Rotational constants (GHZ): 264.1699442 188.8483216 110.1237066 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. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.1867654160 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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= 2.07D+03 ExpMxC= 3.11D+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=1020451. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6060583671 A.U. after 10 cycles Convg = 0.1644D-08 -V/T = 2.0155 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 5 0.000000001 0.000000000 -0.039025933 2 1 0.000000000 -0.021065573 0.010183925 3 1 0.000000000 0.021065573 0.010183925 4 1 0.000000000 0.000000000 0.018658082 ------------------------------------------------------------------- Cartesian Forces: Max 0.039025933 RMS 0.015721771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025883136 RMS 0.016414895 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.12577 R2 0.01244 0.12577 R3 0.00736 0.00736 0.11671 A1 -0.01349 -0.01349 -0.01270 0.15161 A2 0.00675 0.00675 0.00635 0.00420 0.15790 A3 0.00675 0.00675 0.00635 0.00420 -0.00210 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15790 D1 0.00000 0.00230 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.11018 0.11333 0.11934 0.16000 Eigenvalues --- 0.17282 RFO step: Lambda=-4.80620763D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.27992. Iteration 1 RMS(Cart)= 0.09048609 RMS(Int)= 0.00545891 Iteration 2 RMS(Cart)= 0.00474238 RMS(Int)= 0.00000991 Iteration 3 RMS(Cart)= 0.00001066 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31644 -0.01633 -0.09669 0.01993 -0.07677 2.23967 R2 2.31644 -0.01633 -0.09669 0.01993 -0.07677 2.23967 R3 2.36071 -0.01866 -0.08843 -0.02250 -0.11093 2.24978 A1 2.44519 -0.02588 -0.03355 -0.14097 -0.17453 2.27066 A2 1.91900 0.01294 0.01678 0.07049 0.08726 2.00626 A3 1.91900 0.01294 0.01678 0.07049 0.08726 2.00626 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.025883 0.000450 NO RMS Force 0.016415 0.000300 NO Maximum Displacement 0.146771 0.001800 NO RMS Displacement 0.091823 0.001200 NO Predicted change in Energy=-7.237985D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.044048 2 1 0 0.000000 1.074576 0.455900 3 1 0 0.000000 -1.074576 0.455900 4 1 0 0.000000 0.000000 -1.234583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.185184 0.000000 3 H 1.185184 2.149153 0.000000 4 H 1.190534 2.003109 2.003109 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group CS[SG(BH),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Rotational constants (GHZ): 261.9033030 217.1338603 118.7132848 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. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4619535142 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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= 2.07D+03 ExpMxC= 3.11D+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=1020451. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6133773279 A.U. after 8 cycles Convg = 0.5771D-08 -V/T = 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000000011 0.000000000 -0.016116286 2 1 0.000000004 -0.001673646 0.009711120 3 1 0.000000004 0.001673646 0.009711120 4 1 0.000000004 0.000000000 -0.003305955 ------------------------------------------------------------------- Cartesian Forces: Max 0.016116286 RMS 0.006224132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014200757 RMS 0.006831901 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.32D-03 DEPred=-7.24D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 2.64D-01 DXNew= 8.4853D-01 7.9248D-01 Trust test= 1.01D+00 RLast= 2.64D-01 DXMaxT set to 7.92D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16076 R2 0.04743 0.16076 R3 0.04650 0.04650 0.16011 A1 -0.00853 -0.00853 -0.01121 0.10772 A2 0.00427 0.00427 0.00561 0.02614 0.14693 A3 0.00427 0.00427 0.00561 0.02614 -0.01307 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14693 D1 0.00000 0.00230 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07907 0.11333 0.11436 0.16000 Eigenvalues --- 0.25645 RFO step: Lambda=-2.39021387D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.30363. Iteration 1 RMS(Cart)= 0.07266961 RMS(Int)= 0.00369188 Iteration 2 RMS(Cart)= 0.00354433 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23967 0.00258 -0.02331 0.02661 0.00330 2.24297 R2 2.23967 0.00258 -0.02331 0.02661 0.00330 2.24297 R3 2.24978 0.00331 -0.03368 0.03934 0.00566 2.25544 A1 2.27066 -0.01420 -0.05299 -0.10415 -0.15714 2.11352 A2 2.00626 0.00710 0.02650 0.05208 0.07857 2.08483 A3 2.00626 0.00710 0.02650 0.05208 0.07857 2.08483 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.014201 0.000450 NO RMS Force 0.006832 0.000300 NO Maximum Displacement 0.083291 0.001800 NO RMS Displacement 0.073620 0.001200 NO Predicted change in Energy=-1.837477D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000001 0.000000 -0.085129 2 1 0 0.000000 1.033539 0.498478 3 1 0 0.000000 -1.033539 0.498478 4 1 0 0.000000 0.000000 -1.278658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.186929 0.000000 3 H 1.186929 2.067079 0.000000 4 H 1.193529 2.055825 2.055825 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group CS[SG(BH),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Rotational constants (GHZ): 238.1466790 234.7188759 118.2101767 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. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4460415774 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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= 2.07D+03 ExpMxC= 3.11D+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=1020451. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6152764021 A.U. after 8 cycles Convg = 0.9283D-08 -V/T = 2.0109 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000193 0.000000000 -0.004489164 2 1 -0.000000064 0.001668836 0.002104377 3 1 -0.000000064 -0.001668836 0.002104377 4 1 -0.000000066 0.000000000 0.000280409 ------------------------------------------------------------------- Cartesian Forces: Max 0.004489164 RMS 0.001699462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002487880 RMS 0.001506734 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -1.90D-03 DEPred=-1.84D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 1.93D-01 DXNew= 1.3328D+00 5.7780D-01 Trust test= 1.03D+00 RLast= 1.93D-01 DXMaxT set to 7.92D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16478 R2 0.05145 0.16478 R3 0.04674 0.04674 0.15933 A1 0.00376 0.00376 -0.01008 0.10702 A2 -0.00188 -0.00188 0.00504 0.02649 0.14676 A3 -0.00188 -0.00188 0.00504 0.02649 -0.01324 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14676 D1 0.00000 0.00230 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07571 0.11333 0.12063 0.16000 Eigenvalues --- 0.25976 RFO step: Lambda=-7.99252814D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.11758. Iteration 1 RMS(Cart)= 0.00875151 RMS(Int)= 0.00009012 Iteration 2 RMS(Cart)= 0.00010072 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24297 0.00249 0.00039 0.01432 0.01471 2.25768 R2 2.24297 0.00249 0.00039 0.01432 0.01471 2.25768 R3 2.25544 -0.00028 0.00067 -0.01304 -0.01238 2.24307 A1 2.11352 -0.00151 -0.01848 -0.00232 -0.02079 2.09273 A2 2.08483 0.00076 0.00924 0.00116 0.01040 2.09523 A3 2.08483 0.00076 0.00924 0.00116 0.01040 2.09523 D1 3.14159 0.00000 0.00000 0.00006 0.00006 -3.14153 Item Value Threshold Converged? Maximum Force 0.002488 0.000450 NO RMS Force 0.001507 0.000300 NO Maximum Displacement 0.016901 0.001800 NO RMS Displacement 0.008770 0.001200 NO Predicted change in Energy=-6.311121D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000015 0.000000 -0.094073 2 1 0 -0.000005 1.034154 0.504147 3 1 0 -0.000005 -1.034154 0.504147 4 1 0 -0.000005 0.000000 -1.281053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194714 0.000000 3 H 1.194714 2.068308 0.000000 4 H 1.186980 2.063107 2.063107 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group CS[SG(BH),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Rotational constants (GHZ): 236.0178854 234.4399639 117.6131393 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. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4272530737 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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=1020451. SCF Done: E(RB3LYP) = -26.6153060196 A.U. after 7 cycles Convg = 0.1210D-08 -V/T = 2.0113 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 5 -0.000004553 0.000000000 0.003653400 2 1 0.000001534 -0.000946898 -0.000560812 3 1 0.000001534 0.000946898 -0.000560812 4 1 0.000001485 0.000000000 -0.002531775 ------------------------------------------------------------------- Cartesian Forces: Max 0.003653400 RMS 0.001359519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002531775 RMS 0.001123281 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 DE= -2.96D-05 DEPred=-6.31D-05 R= 4.69D-01 Trust test= 4.69D-01 RLast= 3.51D-02 DXMaxT set to 7.92D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17972 R2 0.06639 0.17972 R3 0.00268 0.00268 0.20247 A1 -0.00004 -0.00004 0.01235 0.09745 A2 0.00002 0.00002 -0.00618 0.03127 0.14436 A3 0.00002 0.00002 -0.00618 0.03127 -0.01564 D1 0.00005 0.00005 -0.00005 -0.00003 0.00001 A3 D1 A3 0.14436 D1 0.00001 0.00230 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06452 0.11333 0.16000 0.20380 Eigenvalues --- 0.24644 RFO step: Lambda=-2.05386113D-05 EMin= 2.30000317D-03 Quartic linear search produced a step of -0.34291. Iteration 1 RMS(Cart)= 0.00497965 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25768 -0.00110 -0.00504 0.00042 -0.00462 2.25306 R2 2.25768 -0.00110 -0.00504 0.00042 -0.00462 2.25306 R3 2.24307 0.00253 0.00424 0.00858 0.01283 2.25590 A1 2.09273 0.00002 0.00713 -0.00920 -0.00207 2.09065 A2 2.09523 -0.00001 -0.00357 0.00460 0.00104 2.09627 A3 2.09523 -0.00001 -0.00357 0.00460 0.00104 2.09627 D1 -3.14153 0.00000 -0.00002 -0.00084 -0.00086 3.14079 Item Value Threshold Converged? Maximum Force 0.002532 0.000450 NO RMS Force 0.001123 0.000300 NO Maximum Displacement 0.009474 0.001800 NO RMS Displacement 0.004978 0.001200 NO Predicted change in Energy=-2.127962D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000208 0.000000 -0.092298 2 1 0 0.000069 1.031416 0.505766 3 1 0 0.000069 -1.031416 0.505766 4 1 0 0.000070 0.000000 -1.286066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192267 0.000000 3 H 1.192267 2.062833 0.000000 4 H 1.193769 2.067482 2.067482 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group CS[SG(BH),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Rotational constants (GHZ): 235.6861164 234.2762421 117.4895422 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. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4232617255 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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=1020451. SCF Done: E(RB3LYP) = -26.6153217816 A.U. after 6 cycles Convg = 0.7145D-08 -V/T = 2.0114 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 5 0.000063678 0.000000000 -0.000383042 2 1 -0.000021182 0.000157701 -0.000171126 3 1 -0.000021182 -0.000157701 -0.000171126 4 1 -0.000021313 0.000000000 0.000725293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000725293 RMS 0.000256009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000725298 RMS 0.000317910 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.58D-05 DEPred=-2.13D-05 R= 7.41D-01 SS= 1.41D+00 RLast= 1.46D-02 DXNew= 1.3328D+00 4.3940D-02 Trust test= 7.41D-01 RLast= 1.46D-02 DXMaxT set to 7.92D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17253 R2 0.05920 0.17253 R3 -0.00634 -0.00634 0.24609 A1 -0.00069 -0.00069 -0.01256 0.10752 A2 0.00035 0.00035 0.00628 0.02624 0.14688 A3 0.00035 0.00035 0.00628 0.02624 -0.01312 D1 0.00026 0.00026 -0.00285 0.00101 -0.00050 A3 D1 A3 0.14688 D1 -0.00050 0.00235 ITU= 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07984 0.11333 0.16000 0.22781 Eigenvalues --- 0.25149 RFO step: Lambda=-2.01731582D-06 EMin= 2.30381202D-03 Quartic linear search produced a step of -0.20519. Iteration 1 RMS(Cart)= 0.00344372 RMS(Int)= 0.00001965 Iteration 2 RMS(Cart)= 0.00001183 RMS(Int)= 0.00001412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25306 0.00005 0.00095 -0.00079 0.00016 2.25322 R2 2.25306 0.00005 0.00095 -0.00079 0.00016 2.25322 R3 2.25590 -0.00073 -0.00263 0.00009 -0.00254 2.25335 A1 2.09065 0.00034 0.00043 0.00325 0.00365 2.09430 A2 2.09627 -0.00017 -0.00021 -0.00162 -0.00185 2.09441 A3 2.09627 -0.00017 -0.00021 -0.00162 -0.00185 2.09441 D1 3.14079 0.00004 0.00018 0.01206 0.01223 -3.13017 Item Value Threshold Converged? Maximum Force 0.000725 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.005967 0.001800 NO RMS Displacement 0.003448 0.001200 NO Predicted change in Energy=-2.107192D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.002950 0.000000 -0.091709 2 1 0 -0.000983 1.032580 0.504502 3 1 0 -0.000983 -1.032580 0.504502 4 1 0 -0.000984 0.000000 -1.284126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192352 0.000000 3 H 1.192352 2.065159 0.000000 4 H 1.192424 2.065287 2.065287 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group C1[X(BH3)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 235.1513708 235.1126497 117.5680113 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. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4256995840 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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=1020451. SCF Done: E(RB3LYP) = -26.6153203875 A.U. after 6 cycles Convg = 0.1949D-08 -V/T = 2.0113 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 5 -0.000902470 0.000000000 -0.000027947 2 1 0.000300791 -0.000004480 -0.000007617 3 1 0.000300791 0.000004480 -0.000007617 4 1 0.000300887 0.000000000 0.000043181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902470 RMS 0.000301211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000586871 RMS 0.000222503 Search for a local minimum. Step number 8 out of a maximum of 20 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 3 4 5 6 7 8 DE= 1.39D-06 DEPred=-2.11D-06 R=-6.62D-01 Trust test=-6.62D-01 RLast= 1.33D-02 DXMaxT set to 3.96D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17463 R2 0.06130 0.17463 R3 -0.00144 -0.00144 0.24951 A1 0.00849 0.00849 -0.01178 0.09223 A2 -0.00458 -0.00458 0.00594 0.03461 0.14230 A3 -0.00458 -0.00458 0.00594 0.03461 -0.01770 D1 -0.00248 -0.00248 0.00151 0.00771 -0.00404 A3 D1 A3 0.14230 D1 -0.00404 0.04820 ITU= -1 1 0 1 1 0 1 0 Eigenvalues --- 0.04094 0.06179 0.11333 0.16000 0.23648 Eigenvalues --- 0.25131 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.59790760D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.37572 0.62428 Iteration 1 RMS(Cart)= 0.00283088 RMS(Int)= 0.00001299 Iteration 2 RMS(Cart)= 0.00001065 RMS(Int)= 0.00000627 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000627 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.25322 -0.00001 -0.00010 -0.00017 -0.00028 2.25294 R2 2.25322 -0.00001 -0.00010 -0.00017 -0.00028 2.25294 R3 2.25335 -0.00004 0.00159 -0.00155 0.00003 2.25339 A1 2.09430 0.00001 -0.00228 0.00421 0.00192 2.09623 A2 2.09441 0.00000 0.00116 -0.00208 -0.00093 2.09348 A3 2.09441 0.00000 0.00116 -0.00208 -0.00093 2.09348 D1 -3.13017 -0.00059 -0.00764 -0.00503 -0.01267 3.14035 Item Value Threshold Converged? Maximum Force 0.000587 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.006180 0.001800 NO RMS Displacement 0.002834 0.001200 NO Predicted change in Energy=-3.724511D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000320 0.000000 -0.091177 2 1 0 0.000108 1.033026 0.503981 3 1 0 0.000108 -1.033026 0.503981 4 1 0 0.000105 0.000000 -1.283617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192206 0.000000 3 H 1.192206 2.066052 0.000000 4 H 1.192440 2.064619 2.064619 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group CS[SG(BH),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Rotational constants (GHZ): 235.3873303 234.9522235 117.5848115 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. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4262659635 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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=1020451. SCF Done: E(RB3LYP) = -26.6153234808 A.U. after 6 cycles Convg = 0.9018D-09 -V/T = 2.0113 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 5 0.000098013 0.000000000 -0.000251164 2 1 -0.000032660 -0.000008706 0.000112038 3 1 -0.000032660 0.000008706 0.000112038 4 1 -0.000032693 0.000000000 0.000027088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251164 RMS 0.000092142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000152344 RMS 0.000079564 Search for a local minimum. Step number 9 out of a maximum of 20 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 3 4 5 6 7 8 9 DE= -3.09D-06 DEPred=-3.72D-06 R= 8.31D-01 SS= 1.41D+00 RLast= 1.29D-02 DXNew= 6.6639D-01 3.8656D-02 Trust test= 8.31D-01 RLast= 1.29D-02 DXMaxT set to 3.96D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17363 R2 0.06030 0.17363 R3 -0.00731 -0.00731 0.24196 A1 -0.00033 -0.00033 -0.01291 0.10714 A2 -0.00032 -0.00032 0.00592 0.02608 0.14709 A3 -0.00032 -0.00032 0.00592 0.02608 -0.01291 D1 -0.00060 -0.00060 -0.00056 -0.00010 0.00012 A3 D1 A3 0.14709 D1 0.00012 0.05136 ITU= 1 -1 1 0 1 1 0 1 Eigenvalues --- 0.05136 0.07992 0.11333 0.16000 0.22736 Eigenvalues --- 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.52931990D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.70658 0.11075 0.18267 Iteration 1 RMS(Cart)= 0.00087857 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.25294 0.00005 0.00005 0.00016 0.00021 2.25315 R2 2.25294 0.00005 0.00005 0.00016 0.00021 2.25315 R3 2.25339 -0.00003 0.00045 -0.00069 -0.00023 2.25315 A1 2.09623 -0.00015 -0.00123 -0.00066 -0.00189 2.09434 A2 2.09348 0.00008 0.00061 0.00033 0.00094 2.09442 A3 2.09348 0.00008 0.00061 0.00033 0.00094 2.09442 D1 3.14035 0.00006 0.00148 -0.00025 0.00123 3.14159 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.001032 0.001800 YES RMS Displacement 0.000879 0.001200 YES Predicted change in Energy=-2.705532D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1922 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1922 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1924 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1049 -DE/DX = -0.0002 ! ! A2 A(2,1,4) 119.9476 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 119.9476 -DE/DX = 0.0001 ! ! D1 D(2,1,4,3) 179.9289 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000320 0.000000 -0.091177 2 1 0 0.000108 1.033026 0.503981 3 1 0 0.000108 -1.033026 0.503981 4 1 0 0.000105 0.000000 -1.283617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192206 0.000000 3 H 1.192206 2.066052 0.000000 4 H 1.192440 2.064619 2.064619 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group CS[SG(BH),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Rotational constants (GHZ): 235.3873303 234.9522235 117.5848115 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -6.77139 -0.51254 -0.35094 -0.35066 Alpha virt. eigenvalues -- -0.06605 0.16841 0.17913 0.17947 0.38109 Alpha virt. eigenvalues -- 0.38119 0.44414 0.47383 0.90300 0.90361 Alpha virt. eigenvalues -- 0.91304 1.17073 1.17097 1.57606 1.62010 Alpha virt. eigenvalues -- 1.62122 2.00618 2.21194 2.39191 2.39285 Alpha virt. eigenvalues -- 2.55159 2.55281 3.00191 3.24455 3.24539 Alpha virt. eigenvalues -- 3.46264 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673002 0.410835 0.410835 0.410793 2 H 0.410835 0.671462 -0.025350 -0.025459 3 H 0.410835 -0.025350 0.671462 -0.025459 4 H 0.410793 -0.025459 -0.025459 0.671686 Mulliken atomic charges: 1 1 B 0.094536 2 H -0.031487 3 H -0.031487 4 H -0.031561 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 34.0635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0010 Y= 0.0000 Z= 0.0011 Tot= 0.0015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9773 YY= -9.0149 ZZ= -9.0192 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3598 YY= -0.6778 ZZ= -0.6820 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0021 YYY= 0.0000 ZZZ= 2.3617 XYY= 0.0017 XXY= 0.0000 XXZ= 0.6388 XZZ= 0.0017 YZZ= 0.0000 YYZ= 0.9381 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.6222 YYYY= -22.5354 ZZZZ= -22.9398 XXXY= 0.0000 XXXZ= -0.0002 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0008 ZZZY= 0.0000 XXYY= -5.0914 XXZZ= -5.1475 YYZZ= -7.6081 XXYZ= 0.0000 YYXZ= 0.0002 ZZXY= 0.0000 N-N= 7.426265963514D+00 E-N=-7.542537473139D+01 KE= 2.631804659144D+01 1|1|UNPC-CHWS-LAP60|FOpt|RB3LYP|6-31G(d,p)|B1H3|JT2010|15-Oct-2012|0|| # opt b3lyp/6-31g(d,p) geom=connectivity nosymm||BH3_opt||0,1|B,-0.000 3204476,0.,-0.0911769012|H,0.0001078346,1.0330258879,0.5039810908|H,0. 0001078346,-1.0330258879,0.5039810908|H,0.0001047784,0.,-1.2836172804| |Version=EM64W-G09RevC.01|HF=-26.6153235|RMSD=9.018e-010|RMSF=9.214e-0 05|Dipole=-0.0003832,0.,0.0004277|Quadrupole=1.0109934,-0.5039062,-0.5 070872,0.,0.0000631,0.|PG=CS [SG(B1H1),X(H2)]||@ WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 15 21:18:08 2012.