Entering Link 1 = C:\G09W\l1.exe PID= 1460. 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 15-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\jt2010\Desktop\3rdyearlab\BH3_opt.chk ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=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//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=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//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 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 -3.48119 -0.29736 0.04015 H -2.03367 -0.69065 0.04015 H -4.54555 0.75959 0.04015 H -4.23119 -1.5964 0.04015 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 -3.481194 -0.297364 0.040148 2 1 0 -2.033669 -0.690648 0.040148 3 1 0 -4.545550 0.759587 0.040148 4 1 0 -4.231194 -1.596402 0.040148 --------------------------------------------------------------------- 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 2.376869 2.376869 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard 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 --------------------------------------------------------------------- Rotational constants (GHZ): 200.1834165 119.2134306 74.7175561 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 5.9194899561 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 2 4 NBsUse= 15 1.00D-06 NBFU= 9 0 2 4 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+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. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. 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=917021. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.3701942405 A.U. after 11 cycles Convg = 0.1439D-08 -V/T = 2.0344 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.81160 -0.47682 -0.34963 -0.29797 Alpha virt. eigenvalues -- -0.08725 0.00766 0.09999 0.15953 0.43149 Alpha virt. eigenvalues -- 0.43763 0.46912 0.73087 0.95627 0.99301 Alpha virt. eigenvalues -- 1.04220 Condensed to atoms (all electrons): 1 2 3 4 1 B 4.024933 0.348967 0.348967 0.348769 2 H 0.348967 0.638787 -0.004135 -0.020599 3 H 0.348967 -0.004135 0.638787 -0.020599 4 H 0.348769 -0.020599 -0.020599 0.694754 Mulliken atomic charges: 1 1 B -0.071635 2 H 0.036980 3 H 0.036980 4 H -0.002326 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): = 45.0348 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4040 Tot= 0.4040 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3627 YY= -9.3645 ZZ= -10.7477 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1289 YY= 0.1272 ZZ= -1.2561 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.2512 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1961 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.4028 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.3832 YYYY= -34.6709 ZZZZ= -30.3479 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.4824 XXZZ= -6.9067 YYZZ= -11.8372 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.919489956086D+00 E-N=-7.133848494938D+01 KE= 2.549413998067D+01 Symmetry A1 KE= 2.430755768169D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 3.526545591194D-33 Symmetry B2 KE= 1.186582298983D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.030119672 -0.052168803 0.000000000 2 1 -0.064715247 0.034316135 0.000000000 3 1 0.062076269 -0.038886980 0.000000000 4 1 0.032758650 0.056739648 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.064715247 RMS 0.039425686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071448604 RMS 0.047658150 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=-8.05912369D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.469 Iteration 1 RMS(Cart)= 0.11040188 RMS(Int)= 0.00191268 Iteration 2 RMS(Cart)= 0.00199582 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.01D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.07145 0.00000 -0.17267 -0.17267 2.66192 R2 2.83459 -0.07145 0.00000 -0.17267 -0.17267 2.66192 R3 2.83459 -0.06552 0.00000 -0.15834 -0.15834 2.67625 A1 2.62498 -0.03052 0.00000 -0.05944 -0.05944 2.56554 A2 1.82910 0.01526 0.00000 0.02972 0.02972 1.85882 A3 1.82910 0.01526 0.00000 0.02972 0.02972 1.85882 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.071449 0.000450 NO RMS Force 0.047658 0.000300 NO Maximum Displacement 0.174834 0.001800 NO RMS Displacement 0.110619 0.001200 NO Predicted change in Energy=-3.254519D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -3.495910 -0.322853 0.040148 2 1 0 -2.126187 -0.651623 0.040148 3 1 0 -4.465494 0.698977 0.040148 4 1 0 -4.204016 -1.549329 0.040148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.408627 0.000000 3 H 1.408627 2.701199 0.000000 4 H 1.416212 2.263459 2.263459 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.076992 2 1 0 0.000000 1.350600 0.477130 3 1 0 0.000000 -1.350600 0.477130 4 1 0 0.000000 0.000000 -1.339220 --------------------------------------------------------------------- Rotational constants (GHZ): 218.1537588 137.4513066 84.3225311 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.2884592200 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 2 4 NBsUse= 15 1.00D-06 NBFU= 9 0 2 4 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. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+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. Petite list 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=917021. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4058933691 A.U. after 10 cycles Convg = 0.1804D-08 -V/T = 2.0302 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.026494836 -0.045890403 0.000000000 2 1 -0.056747825 0.030588633 0.000000000 3 1 0.054864447 -0.033850741 0.000000000 4 1 0.028378215 0.049152511 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.056747825 RMS 0.034570168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.062319840 RMS 0.041875222 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= -3.57D-02 DEPred=-3.25D-02 R= 1.10D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.10D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.09460 R2 -0.01873 0.09460 R3 -0.01641 -0.01641 0.09901 A1 -0.01539 -0.01539 -0.01401 0.15167 A2 0.00769 0.00769 0.00700 0.00416 0.15792 A3 0.00769 0.00769 0.00700 0.00416 -0.00208 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15792 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)= 0.13736626 RMS(Int)= 0.09180674 Iteration 2 RMS(Cart)= 0.09189794 RMS(Int)= 0.00028537 Iteration 3 RMS(Cart)= 0.00028839 RMS(Int)= 0.00000006 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.60D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66192 -0.06232 -0.34534 0.00000 -0.34534 2.31658 R2 2.66192 -0.06232 -0.34534 0.00000 -0.34534 2.31658 R3 2.67625 -0.05676 -0.31667 0.00000 -0.31667 2.35958 A1 2.56554 -0.02928 -0.11888 0.00000 -0.11888 2.44666 A2 1.85882 0.01464 0.05944 0.00000 0.05944 1.91827 A3 1.85882 0.01464 0.05944 0.00000 0.05944 1.91827 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.062320 0.000450 NO RMS Force 0.041875 0.000300 NO Maximum Displacement 0.355417 0.001800 NO RMS Displacement 0.222285 0.001200 NO Predicted change in Energy=-5.693764D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -3.521181 -0.366624 0.040148 2 1 0 -2.314266 -0.581424 0.040148 3 1 0 -4.310661 0.571195 0.040148 4 1 0 -4.145499 -1.447975 0.040148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.225881 0.000000 3 H 1.225881 2.305238 0.000000 4 H 1.248637 2.025914 2.025914 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.051721 2 1 0 0.000000 1.152619 0.469156 3 1 0 0.000000 -1.152619 0.469156 4 1 0 0.000000 0.000000 -1.196916 --------------------------------------------------------------------- Rotational constants (GHZ): 264.5778482 188.7254429 110.1526783 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.1876936636 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 2 4 NBsUse= 15 1.00D-06 NBFU= 9 0 2 4 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. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+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. Petite list 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=917021. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4532700388 A.U. after 11 cycles Convg = 0.1302D-08 -V/T = 2.0168 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.018941893 -0.032808322 0.000000000 2 1 -0.012457369 0.019057066 0.000000000 3 1 0.022732588 -0.001259864 0.000000000 4 1 0.008666674 0.015011120 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.032808322 RMS 0.015199621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025605063 RMS 0.015905225 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 0.12474 R2 0.01141 0.12474 R3 0.00695 0.00695 0.11674 A1 -0.01403 -0.01403 -0.01315 0.15164 A2 0.00702 0.00702 0.00657 0.00418 0.15791 A3 0.00702 0.00702 0.00657 0.00418 -0.00209 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15791 D1 0.00000 0.00230 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10982 0.11333 0.11752 0.16000 Eigenvalues --- 0.17300 RFO step: Lambda=-4.76323452D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.26557. Iteration 1 RMS(Cart)= 0.08917545 RMS(Int)= 0.00532881 Iteration 2 RMS(Cart)= 0.00463466 RMS(Int)= 0.00000931 Iteration 3 RMS(Cart)= 0.00001000 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.76D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31658 -0.01560 -0.09171 0.01682 -0.07489 2.24169 R2 2.31658 -0.01560 -0.09171 0.01682 -0.07489 2.24169 R3 2.35958 -0.01733 -0.08410 -0.01781 -0.10191 2.25767 A1 2.44666 -0.02561 -0.03157 -0.14120 -0.17277 2.27388 A2 1.91827 0.01280 0.01579 0.07060 0.08639 2.00465 A3 1.91827 0.01280 0.01579 0.07060 0.08639 2.00465 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.025605 0.000450 NO RMS Force 0.015905 0.000300 NO Maximum Displacement 0.150460 0.001800 NO RMS Displacement 0.090442 0.001200 NO Predicted change in Energy=-6.854134D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -3.548230 -0.413474 0.040148 2 1 0 -2.366753 -0.519790 0.040148 3 1 0 -4.231040 0.556557 0.040148 4 1 0 -4.145584 -1.448122 0.040148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.186251 0.000000 3 H 1.186251 2.152694 0.000000 4 H 1.194709 2.006500 2.006500 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.024672 2 1 0 0.000000 1.076347 0.523338 3 1 0 0.000000 -1.076347 0.523338 4 1 0 0.000000 0.000000 -1.170037 --------------------------------------------------------------------- Rotational constants (GHZ): 260.9208734 216.4200709 118.2980731 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4488771240 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 2 4 NBsUse= 15 1.00D-06 NBFU= 9 0 2 4 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. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+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. Petite list 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=917021. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4602765895 A.U. after 10 cycles Convg = 0.7204D-09 -V/T = 2.0123 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.008581273 -0.014863201 0.000000000 2 1 0.003815238 0.009206408 0.000000000 3 1 0.006065364 0.007907297 0.000000000 4 1 -0.001299329 -0.002250504 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.014863201 RMS 0.006454546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014214240 RMS 0.006840202 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= -7.01D-03 DEPred=-6.85D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 2.58D-01 DXNew= 8.4853D-01 7.7292D-01 Trust test= 1.02D+00 RLast= 2.58D-01 DXMaxT set to 7.73D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16239 R2 0.04906 0.16239 R3 0.04572 0.04572 0.15620 A1 -0.00739 -0.00739 -0.01094 0.10586 A2 0.00370 0.00370 0.00547 0.02707 0.14646 A3 0.00370 0.00370 0.00547 0.02707 -0.01354 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14646 D1 0.00000 0.00230 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07649 0.11333 0.11397 0.16000 Eigenvalues --- 0.25598 RFO step: Lambda=-2.42046906D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.33024. Iteration 1 RMS(Cart)= 0.07349199 RMS(Int)= 0.00395368 Iteration 2 RMS(Cart)= 0.00383345 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.09D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24169 0.00297 -0.02473 0.03239 0.00766 2.24935 R2 2.24169 0.00297 -0.02473 0.03239 0.00766 2.24935 R3 2.25767 0.00260 -0.03365 0.03226 -0.00139 2.25628 A1 2.27388 -0.01421 -0.05706 -0.10537 -0.16242 2.11146 A2 2.00465 0.00711 0.02853 0.05268 0.08121 2.08586 A3 2.00465 0.00711 0.02853 0.05268 0.08121 2.08586 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.014214 0.000450 NO RMS Force 0.006840 0.000300 NO Maximum Displacement 0.109679 0.001800 NO RMS Displacement 0.074563 0.001200 NO Predicted change in Energy=-1.910647D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -3.570239 -0.451595 0.040148 2 1 0 -2.379978 -0.461750 0.040148 3 1 0 -4.174164 0.574124 0.040148 4 1 0 -4.167226 -1.485606 0.040148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.190305 0.000000 3 H 1.190305 2.071748 0.000000 4 H 1.193973 2.059742 2.059742 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.002663 2 1 0 0.000000 1.035874 0.588999 3 1 0 0.000000 -1.035874 0.588999 4 1 0 0.000000 0.000000 -1.191311 --------------------------------------------------------------------- Rotational constants (GHZ): 237.3056151 233.6620098 117.7348591 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4310180048 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 2 4 NBsUse= 15 1.00D-06 NBFU= 9 0 2 4 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. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+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. Petite list 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=917021. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4622328187 A.U. after 9 cycles Convg = 0.8381D-09 -V/T = 2.0126 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.001479172 -0.002562001 0.000000000 2 1 0.001852858 0.000894040 0.000000000 3 1 -0.000152168 0.002051642 0.000000000 4 1 -0.000221518 -0.000383681 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002562001 RMS 0.001204605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001845163 RMS 0.001183073 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= -1.96D-03 DEPred=-1.91D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 1.99D-01 DXNew= 1.2999D+00 5.9769D-01 Trust test= 1.02D+00 RLast= 1.99D-01 DXMaxT set to 7.73D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16447 R2 0.05114 0.16447 R3 0.04682 0.04682 0.15650 A1 0.00188 0.00188 -0.00680 0.10623 A2 -0.00094 -0.00094 0.00340 0.02688 0.14656 A3 -0.00094 -0.00094 0.00340 0.02688 -0.01344 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14656 D1 0.00000 0.00230 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07722 0.11333 0.11565 0.16000 Eigenvalues --- 0.25858 RFO step: Lambda=-2.95676113D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.10898. Iteration 1 RMS(Cart)= 0.00745955 RMS(Int)= 0.00005543 Iteration 2 RMS(Cart)= 0.00006121 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.83D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24935 0.00185 0.00083 0.00881 0.00964 2.25899 R2 2.24935 0.00185 0.00083 0.00881 0.00964 2.25899 R3 2.25628 0.00044 -0.00015 -0.00390 -0.00405 2.25223 A1 2.11146 -0.00136 -0.01770 0.00060 -0.01710 2.09435 A2 2.08586 0.00068 0.00885 -0.00030 0.00855 2.09442 A3 2.08586 0.00068 0.00885 -0.00030 0.00855 2.09442 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001845 0.000450 NO RMS Force 0.001183 0.000300 NO Maximum Displacement 0.010196 0.001800 NO RMS Displacement 0.007476 0.001200 NO Predicted change in Energy=-3.534455D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -3.573354 -0.456991 0.040148 2 1 0 -2.377946 -0.456966 0.040148 3 1 0 -4.171037 0.578275 0.040148 4 1 0 -4.169269 -1.489146 0.040148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.195408 0.000000 3 H 1.195408 2.070483 0.000000 4 H 1.191830 2.067422 2.067422 0.000000 Stoichiometry BH3 Framework group C2V[C2(BH),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Omega: Change in point group or standard orientation. Old FWG=C02V [C2(H1B1),SGV(H2)] New FWG=C02V [C2(B1H1),SGV(H2)] Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.000453 2 1 0 0.000000 1.035241 0.597273 3 1 0 0.000000 -1.035241 0.597273 4 1 0 0.000000 0.000000 -1.192283 --------------------------------------------------------------------- Rotational constants (GHZ): 234.8724729 233.9477239 117.2045932 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4142699777 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 2 4 NBsUse= 15 1.00D-06 NBFU= 9 0 2 4 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. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (A1) (B2) 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=917021. SCF Done: E(RB3LYP) = -26.4622606062 A.U. after 7 cycles Convg = 0.1322D-08 -V/T = 2.0129 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000819241 0.001418967 0.000000000 2 1 -0.000505654 0.000040473 0.000000000 3 1 0.000287878 -0.000417672 0.000000000 4 1 -0.000601465 -0.001041768 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418967 RMS 0.000622248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001202930 RMS 0.000529688 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 DE= -2.78D-05 DEPred=-3.53D-05 R= 7.86D-01 SS= 1.41D+00 RLast= 2.53D-02 DXNew= 1.2999D+00 7.5969D-02 Trust test= 7.86D-01 RLast= 2.53D-02 DXMaxT set to 7.73D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17812 R2 0.06479 0.17812 R3 0.01424 0.01424 0.16270 A1 -0.00257 -0.00257 0.01465 0.09989 A2 0.00128 0.00128 -0.00732 0.03005 0.14497 A3 0.00128 0.00128 -0.00732 0.03005 -0.01503 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14497 D1 0.00000 0.00230 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06612 0.11333 0.16000 0.16164 Eigenvalues --- 0.24769 RFO step: Lambda=-1.06873671D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.16035. Iteration 1 RMS(Cart)= 0.00365344 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.01D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25899 -0.00051 -0.00155 -0.00107 -0.00261 2.25638 R2 2.25899 -0.00051 -0.00155 -0.00107 -0.00261 2.25638 R3 2.25223 0.00120 0.00065 0.00758 0.00823 2.26046 A1 2.09435 -0.00006 0.00274 -0.00551 -0.00276 2.09159 A2 2.09442 0.00003 -0.00137 0.00275 0.00138 2.09580 A3 2.09442 0.00003 -0.00137 0.00275 0.00138 2.09580 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001203 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.005947 0.001800 NO RMS Displacement 0.003653 0.001200 NO Predicted change in Energy=-6.394756D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -3.572994 -0.456368 0.040148 2 1 0 -2.378970 -0.454693 0.040148 3 1 0 -4.168556 0.578525 0.040148 4 1 0 -4.171086 -1.492293 0.040148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194026 0.000000 3 H 1.194026 2.066437 0.000000 4 H 1.196184 2.070820 2.070820 0.000000 Stoichiometry BH3 Framework group C2V[C2(BH),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.000093 2 1 0 0.000000 1.033218 0.598370 3 1 0 0.000000 -1.033218 0.598370 4 1 0 0.000000 0.000000 -1.196276 --------------------------------------------------------------------- Rotational constants (GHZ): 234.8647745 233.5422595 117.1008250 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4109754284 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 2 4 NBsUse= 15 1.00D-06 NBFU= 9 0 2 4 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. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) Virtual (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) 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=917021. SCF Done: E(RB3LYP) = -26.4622621943 A.U. after 6 cycles Convg = 0.4483D-08 -V/T = 2.0130 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000384429 -0.000665851 0.000000000 2 1 0.000166950 -0.000182134 0.000000000 3 1 -0.000241208 0.000053515 0.000000000 4 1 0.000458687 0.000794470 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794470 RMS 0.000359955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000917375 RMS 0.000379856 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 Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.59D-06 DEPred=-6.39D-06 R= 2.48D-01 Trust test= 2.48D-01 RLast= 9.63D-03 DXMaxT set to 7.73D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17996 R2 0.06664 0.17996 R3 -0.00345 -0.00345 0.24757 A1 -0.00002 -0.00002 -0.01585 0.10280 A2 0.00001 0.00001 0.00792 0.02860 0.14570 A3 0.00001 0.00001 0.00792 0.02860 -0.01430 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14570 D1 0.00000 0.00230 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.07205 0.11333 0.16000 0.24307 Eigenvalues --- 0.25325 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.09848426D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.57239 0.42761 Iteration 1 RMS(Cart)= 0.00220586 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.43D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.25638 0.00017 0.00112 -0.00049 0.00063 2.25701 R2 2.25638 0.00017 0.00112 -0.00049 0.00063 2.25701 R3 2.26046 -0.00092 -0.00352 0.00011 -0.00340 2.25706 A1 2.09159 0.00027 0.00118 0.00179 0.00297 2.09456 A2 2.09580 -0.00014 -0.00059 -0.00089 -0.00149 2.09431 A3 2.09580 -0.00014 -0.00059 -0.00089 -0.00149 2.09431 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000917 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.003331 0.001800 NO RMS Displacement 0.002206 0.001200 NO Predicted change in Energy=-2.276935D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -3.572877 -0.456165 0.040148 2 1 0 -2.378519 -0.456264 0.040148 3 1 0 -4.170142 0.578131 0.040148 4 1 0 -4.170069 -1.490531 0.040148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194359 0.000000 3 H 1.194359 2.068789 0.000000 4 H 1.194383 2.068661 2.068661 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Omega: Change in point group or standard orientation. Old FWG=C02V [C2(B1H1),SGV(H2)] New FWG=C02V [C2(H1B1),SGV(H2)] Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000024 2 1 0 0.000000 1.034394 0.597118 3 1 0 0.000000 -1.034394 0.597118 4 1 0 0.000000 0.000000 -1.194358 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3694812 234.3309833 117.1751153 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4133175156 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 2 4 NBsUse= 15 1.00D-06 NBFU= 9 0 2 4 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. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) Virtual (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A1) (A1) (B2) 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=917021. SCF Done: E(RB3LYP) = -26.4622644678 A.U. after 6 cycles Convg = 0.2187D-08 -V/T = 2.0129 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000012290 -0.000021287 0.000000000 2 1 -0.000010104 0.000009225 0.000000000 3 1 0.000013041 -0.000004138 0.000000000 4 1 0.000009353 0.000016200 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021287 RMS 0.000010522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018706 RMS 0.000010975 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= -2.27D-06 DEPred=-2.28D-06 R= 9.98D-01 SS= 1.41D+00 RLast= 5.06D-03 DXNew= 1.2999D+00 1.5182D-02 Trust test= 9.98D-01 RLast= 5.06D-03 DXMaxT set to 7.73D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18056 R2 0.06724 0.18056 R3 -0.00269 -0.00269 0.24753 A1 0.00265 0.00265 -0.01189 0.10818 A2 -0.00132 -0.00132 0.00594 0.02591 0.14704 A3 -0.00132 -0.00132 0.00594 0.02591 -0.01296 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14704 D1 0.00000 0.00230 ITU= 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00230 0.08088 0.11333 0.16000 0.24414 Eigenvalues --- 0.25257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.18692682D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.93816 0.03344 0.02840 Iteration 1 RMS(Cart)= 0.00008579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.73D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.25701 -0.00001 0.00004 -0.00007 -0.00004 2.25697 R2 2.25701 -0.00001 0.00004 -0.00007 -0.00004 2.25697 R3 2.25706 -0.00002 -0.00002 -0.00006 -0.00009 2.25697 A1 2.09456 -0.00001 -0.00011 -0.00007 -0.00018 2.09438 A2 2.09431 0.00001 0.00005 0.00004 0.00009 2.09440 A3 2.09431 0.00001 0.00005 0.00004 0.00009 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000143 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-3.091865D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1944 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1944 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1944 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0095 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9953 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9953 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -3.572877 -0.456165 0.040148 2 1 0 -2.378519 -0.456264 0.040148 3 1 0 -4.170142 0.578131 0.040148 4 1 0 -4.170069 -1.490531 0.040148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194359 0.000000 3 H 1.194359 2.068789 0.000000 4 H 1.194383 2.068661 2.068661 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000024 2 1 0 0.000000 1.034394 0.597118 3 1 0 0.000000 -1.034394 0.597118 4 1 0 0.000000 0.000000 -1.194358 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3694812 234.3309833 117.1751153 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.73049 -0.51764 -0.35682 -0.35679 Alpha virt. eigenvalues -- -0.07458 0.18857 0.18861 0.19191 0.40231 Alpha virt. eigenvalues -- 0.40232 0.46361 0.60781 1.09340 1.14255 Alpha virt. eigenvalues -- 1.14260 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849385 0.401083 0.401083 0.401077 2 H 0.401083 0.628067 -0.023340 -0.023352 3 H 0.401083 -0.023340 0.628067 -0.023352 4 H 0.401077 -0.023352 -0.023352 0.628082 Mulliken atomic charges: 1 1 B -0.052629 2 H 0.017542 3 H 0.017542 4 H 0.017544 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): = 34.5303 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2605 YY= -9.3141 ZZ= -9.3144 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3692 YY= -0.6844 ZZ= -0.6847 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0780 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0781 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.4126 YYYY= -23.5461 ZZZZ= -23.5453 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.3474 XXZZ= -5.3471 YYZZ= -7.8487 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.413317515596D+00 E-N=-7.496416292373D+01 KE= 2.612410204202D+01 Symmetry A1 KE= 2.468255620859D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.227362236997D-33 Symmetry B2 KE= 1.441545833431D+00 1|1|UNPC-CHWS-LAP60|FOpt|RB3LYP|3-21G|B1H3|JT2010|15-Oct-2012|0||# opt b3lyp/3-21g geom=connectivity||BH3_opt||0,1|B,-3.5728772394,-0.456164 7246,0.04014761|H,-2.3785185648,-0.456263659,0.04014761|H,-4.170142271 ,0.5781307531,0.04014761|H,-4.1700686775,-1.4905306542,0.04014761||Ver sion=EM64W-G09RevC.01|State=1-A1|HF=-26.4622645|RMSD=2.187e-009|RMSF=1 .052e-005|Dipole=0.0000174,0.0000302,0.|Quadrupole=-0.508912,-0.509032 1,1.0179441,-0.000104,0.,0.|PG=C02V [C2(H1B1),SGV(H2)]||@ KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 15 18:32:39 2012.