Entering Link 1 = C:\G03W\l1.exe PID= 3224. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 09-Mar-2011 ****************************************** %chk=H:\Comp. Lab module2\BH3\bh3_optimisation.chk ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=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=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=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=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- BH3 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -1.14754 0.37705 0. H 0.35246 0.37705 0. H -1.89754 1.67609 0. H -1.89754 -0.92199 0. 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 L(2,1,4,3,-2) 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 -1.147541 0.377049 0.000000 2 1 0 0.352459 0.377049 0.000000 3 1 0 -1.897541 1.676087 0.000000 4 1 0 -1.897541 -0.921989 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.500000 0.000000 3 H 1.500000 2.598076 0.000000 4 H 1.500000 2.598076 2.598076 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H 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 0.000000 2 1 0 0.000000 1.500000 0.000000 3 1 0 1.299038 -0.750000 0.000000 4 1 0 -1.299038 -0.750000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 148.5792891 148.5792891 74.2896446 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 4 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 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 5.9028132903 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 4 2 NBsUse= 15 1.00D-06 NBFU= 9 0 4 2 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (A1') (E') (E') 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 integrals in memory in canonical form, NReq= 1712292. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -26.3829691161 A.U. after 9 cycles Convg = 0.4007D-08 -V/T = 2.0350 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.81236 -0.47602 -0.32819 -0.32819 Alpha virt. eigenvalues -- -0.08769 0.04379 0.10608 0.10608 0.43533 Alpha virt. eigenvalues -- 0.43533 0.43717 0.71968 0.96026 1.01384 Alpha virt. eigenvalues -- 1.01384 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.980453 0.349382 0.349382 0.349382 2 H 0.349382 0.665183 -0.012048 -0.012048 3 H 0.349382 -0.012048 0.665183 -0.012048 4 H 0.349382 -0.012048 -0.012048 0.665183 Mulliken atomic charges: 1 1 B -0.028597 2 H 0.009532 3 H 0.009532 4 H 0.009532 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 45.3422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.1172 YY= -10.1172 ZZ= -8.3308 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5955 YY= -0.5955 ZZ= 1.1910 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6246 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.6246 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -33.6329 YYYY= -33.6329 ZZZZ= -9.3052 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.2110 XXZZ= -7.7161 YYZZ= -7.7161 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.902813290322D+00 E-N=-7.130941033140D+01 KE= 2.549148106258D+01 Symmetry A1 KE= 2.429596494025D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.195516122334D+00 Symmetry B2 KE= 1.881376291631D-33 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 -0.071036367 0.000000000 0.000000000 3 1 0.035518184 -0.061519298 0.000000000 4 1 0.035518183 0.061519298 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.071036367 RMS 0.035518183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071036367 RMS 0.046504218 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 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 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.16000 A4 0.00000 0.16000 Eigenvalues --- 0.11333 0.11333 0.11333 0.16000 0.16000 Eigenvalues --- 0.160001000.00000 RFO step: Lambda=-7.87958183D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.468 Iteration 1 RMS(Cart)= 0.11338934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.07104 0.00000 -0.17321 -0.17321 2.66138 R2 2.83459 -0.07104 0.00000 -0.17321 -0.17321 2.66138 R3 2.83459 -0.07104 0.00000 -0.17321 -0.17321 2.66138 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.071036 0.000450 NO RMS Force 0.046504 0.000300 NO Maximum Displacement 0.173205 0.001800 NO RMS Displacement 0.113389 0.001200 NO Predicted change in Energy=-3.181185D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.147541 0.377049 0.000000 2 1 0 0.260803 0.377049 0.000000 3 1 0 -1.851713 1.596711 0.000000 4 1 0 -1.851713 -0.842612 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.408344 0.000000 3 H 1.408344 2.439323 0.000000 4 H 1.408344 2.439323 2.439323 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H 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 0.000000 2 1 0 0.000000 1.408344 0.000000 3 1 0 1.219662 -0.704172 0.000000 4 1 0 -1.219662 -0.704172 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 168.5479250 168.5479250 84.2739625 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 4 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 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 6.2869732637 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 4 2 NBsUse= 15 1.00D-06 NBFU= 9 0 4 2 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (A1') (E') (E') 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 1712292. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -26.4176728336 A.U. after 9 cycles Convg = 0.6278D-09 -V/T = 2.0305 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 -0.061463751 0.000000000 0.000000000 3 1 0.030731875 -0.053229169 0.000000000 4 1 0.030731875 0.053229169 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.061463751 RMS 0.030731875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061463751 RMS 0.040237470 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.09D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.09397 R2 -0.01935 0.09397 R3 -0.01935 -0.01935 0.09397 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 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.16000 A4 0.00000 0.16000 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41421. Iteration 1 RMS(Cart)= 0.13093073 RMS(Int)= 0.02942601 Iteration 2 RMS(Cart)= 0.02942601 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 2.66138 -0.06146 -0.24495 0.00000 -0.24495 2.41644 R2 2.66138 -0.06146 -0.24495 0.00000 -0.24495 2.41644 R3 2.66138 -0.06146 -0.24495 0.00000 -0.24495 2.41644 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.061464 0.000450 NO RMS Force 0.040237 0.000300 NO Maximum Displacement 0.244949 0.001800 NO RMS Displacement 0.160357 0.001200 NO Predicted change in Energy=-4.019237D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.147541 0.377049 0.000000 2 1 0 0.131181 0.377049 0.000000 3 1 0 -1.786902 1.484455 0.000000 4 1 0 -1.786902 -0.730357 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.278722 0.000000 3 H 1.278722 2.214812 0.000000 4 H 1.278722 2.214812 2.214812 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H 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 0.000000 2 1 0 0.000000 1.278722 0.000000 3 1 0 1.107406 -0.639361 0.000000 4 1 0 -1.107406 -0.639361 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 204.4505321 204.4505321 102.2252661 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 4 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 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 6.9242705877 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 4 2 NBsUse= 15 1.00D-06 NBFU= 9 0 4 2 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (A1') (E') (E') 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 1712292. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -26.4537573888 A.U. after 8 cycles Convg = 0.6669D-08 -V/T = 2.0213 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 -0.033128861 0.000000000 0.000000000 3 1 0.016564431 -0.028690436 0.000000000 4 1 0.016564431 0.028690436 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.033128861 RMS 0.016564431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033128861 RMS 0.021687931 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.11411 R2 0.00078 0.11411 R3 0.00078 0.00078 0.11411 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 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.16000 A4 0.00000 0.16000 Eigenvalues --- 0.11333 0.11333 0.11568 0.16000 0.16000 Eigenvalues --- 0.160001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.67282. Iteration 1 RMS(Cart)= 0.10789096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41644 -0.03313 -0.16481 0.00000 -0.16481 2.25163 R2 2.41644 -0.03313 -0.16481 0.00000 -0.16481 2.25163 R3 2.41644 -0.03313 -0.16481 0.00000 -0.16481 2.25163 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.033129 0.000450 NO RMS Force 0.021688 0.000300 NO Maximum Displacement 0.164806 0.001800 NO RMS Displacement 0.107891 0.001200 NO Predicted change in Energy=-1.166667D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.147541 0.377049 0.000000 2 1 0 0.043970 0.377049 0.000000 3 1 0 -1.743296 1.408928 0.000000 4 1 0 -1.743296 -0.654829 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.191511 0.000000 3 H 1.191511 2.063757 0.000000 4 H 1.191511 2.063757 2.063757 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H 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 0.000000 2 1 0 0.000000 1.191511 0.000000 3 1 0 1.031879 -0.595755 0.000000 4 1 0 -1.031879 -0.595755 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.4750359 235.4750359 117.7375179 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 4 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 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 7.4310869716 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 4 2 NBsUse= 15 1.00D-06 NBFU= 9 0 4 2 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (A1') (E') (E') 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 1712292. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -26.4622533217 A.U. after 9 cycles Convg = 0.2684D-08 -V/T = 2.0126 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 0.001381204 0.000000000 0.000000000 3 1 -0.000690602 0.001196158 0.000000000 4 1 -0.000690602 -0.001196158 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381204 RMS 0.000690602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001381204 RMS 0.000904210 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 7.28D-01 RLast= 2.85D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14535 R2 0.03202 0.14535 R3 0.03202 0.03202 0.14535 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 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.16000 A4 0.00000 0.16000 Eigenvalues --- 0.11333 0.11333 0.16000 0.16000 0.16000 Eigenvalues --- 0.209401000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.03259. Iteration 1 RMS(Cart)= 0.00351593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25163 0.00138 0.00537 0.00000 0.00537 2.25700 R2 2.25163 0.00138 0.00537 0.00000 0.00537 2.25700 R3 2.25163 0.00138 0.00537 0.00000 0.00537 2.25700 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001381 0.000450 NO RMS Force 0.000904 0.000300 NO Maximum Displacement 0.005371 0.001800 NO RMS Displacement 0.003516 0.001200 NO Predicted change in Energy=-1.319414D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.147541 0.377049 0.000000 2 1 0 0.046812 0.377049 0.000000 3 1 0 -1.744717 1.411389 0.000000 4 1 0 -1.744717 -0.657291 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194353 0.000000 3 H 1.194353 2.068680 0.000000 4 H 1.194353 2.068680 2.068680 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H 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 0.000000 2 1 0 0.000000 1.194353 0.000000 3 1 0 1.034340 -0.597176 0.000000 4 1 0 -1.034340 -0.597176 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3557136 234.3557136 117.1778568 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 4 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 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 7.4134042283 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 4 2 NBsUse= 15 1.00D-06 NBFU= 9 0 4 2 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (E') (E') (A1') (E') (E') (A2") (A1') (A1') (E') (E') 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 integrals in memory in canonical form, NReq= 1712292. SCF Done: E(RB+HF-LYP) = -26.4622643765 A.U. after 6 cycles Convg = 0.5572D-09 -V/T = 2.0129 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 -0.000005699 0.000000000 0.000000000 3 1 0.000002849 -0.000004935 0.000000000 4 1 0.000002849 0.000004935 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005699 RMS 0.000002849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005699 RMS 0.000003731 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Trust test= 8.38D-01 RLast= 9.30D-03 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16163 R2 0.04830 0.16163 R3 0.04830 0.04830 0.16163 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 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.16000 A4 0.00000 0.16000 Eigenvalues --- 0.11333 0.11333 0.16000 0.16000 0.16000 Eigenvalues --- 0.258241000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.00414. Iteration 1 RMS(Cart)= 0.00001455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25700 -0.00001 -0.00002 0.00000 -0.00002 2.25698 R2 2.25700 -0.00001 -0.00002 0.00000 -0.00002 2.25698 R3 2.25700 -0.00001 -0.00002 0.00000 -0.00002 2.25698 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-1.886451D-10 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) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! A4 L(2,1,4,3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.147541 0.377049 0.000000 2 1 0 0.046812 0.377049 0.000000 3 1 0 -1.744717 1.411389 0.000000 4 1 0 -1.744717 -0.657291 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194353 0.000000 3 H 1.194353 2.068680 0.000000 4 H 1.194353 2.068680 2.068680 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H 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 0.000000 2 1 0 0.000000 1.194353 0.000000 3 1 0 1.034340 -0.597176 0.000000 4 1 0 -1.034340 -0.597176 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3557136 234.3557136 117.1778568 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (E') (E') (A1') (E') (E') (A2") (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.73049 -0.51765 -0.35681 -0.35681 Alpha virt. eigenvalues -- -0.07458 0.18859 0.18859 0.19192 0.40231 Alpha virt. eigenvalues -- 0.40231 0.46361 0.60781 1.09341 1.14259 Alpha virt. eigenvalues -- 1.14259 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849384 0.401083 0.401083 0.401083 2 H 0.401083 0.628069 -0.023349 -0.023349 3 H 0.401083 -0.023349 0.628069 -0.023349 4 H 0.401083 -0.023349 -0.023349 0.628069 Mulliken atomic charges: 1 1 B -0.052633 2 H 0.017544 3 H 0.017544 4 H 0.017544 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 34.5298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3142 YY= -9.3142 ZZ= -7.2604 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6846 YY= -0.6846 ZZ= 1.3692 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0781 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0781 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5453 YYYY= -23.5453 ZZZZ= -7.4125 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8484 XXZZ= -5.3471 YYZZ= -5.3471 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.413404228268D+00 E-N=-7.496436786482D+01 KE= 2.612414217472D+01 Symmetry A1 KE= 2.468258983158D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.441552343138D+00 Symmetry B2 KE= 2.254106776242D-33 1|1|UNPC-UNK|FOpt|RB3LYP|3-21G|B1H3|PCUSER|09-Mar-2011|0||# opt b3lyp/ 3-21g geom=connectivity||BH3 optimisation||0,1|B,-1.14754098,0.3770491 712,0.|H,0.0468117981,0.377049172,0.|H,-1.7447173697,1.4113890178,0.|H ,-1.7447173684,-0.6572906761,0.||Version=IA32W-G03RevE.01|State=1-A1'| HF=-26.4622644|RMSD=5.572e-010|RMSF=2.849e-006|Thermal=0.|Dipole=0.,0. ,0.|PG=D03H [O(B1),3C2(H1)]||@ THE NUMBERS ARE MEANINGLESS, BUT THE TRENDS ARE IMPORTANT. -- LARRY BURGGRAF Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 09 13:41:34 2011.