Entering Link 1 = C:\G09W\l1.exe PID= 2756. 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 29-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\avc110\Desktop\3RD YEAR LAB\BH3_AVC.chk ------------------------------------------ # opt b3lyp/3-21g nosymm geom=connectivity ------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=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; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=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; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- BH3_AVC ------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B -1.06607 0.73574 0. H 0.43394 0.73574 0. H -1.81607 2.03478 0. H -1.81608 -0.56331 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 ! ! 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 -1.066066 0.735744 0.000000 2 1 0 0.433944 0.735744 0.000000 3 1 0 -1.816066 2.034782 0.000000 4 1 0 -1.816076 -0.563311 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.500010 0.000000 3 H 1.500000 2.598085 0.000000 4 H 1.500020 2.598102 2.598094 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 148.5784521 148.5761640 74.2886540 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 5.9027739440 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 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. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=916955. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.3829649686 A.U. after 9 cycles Convg = 0.3062D-08 -V/T = 2.0350 ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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 -- 0.43534 0.43717 0.71968 0.96026 1.01384 Alpha virt. eigenvalues -- 1.01384 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.980456 0.349379 0.349381 0.349379 2 H 0.349379 0.665188 -0.012048 -0.012048 3 H 0.349381 -0.012048 0.665182 -0.012048 4 H 0.349379 -0.012048 -0.012048 0.665184 Mulliken atomic charges: 1 1 B -0.028595 2 H 0.009528 3 H 0.009534 4 H 0.009532 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): = 93.2752 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= 1.1909 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.9814 YYY= -22.3309 ZZZ= 0.0000 XYY= 10.1610 XXY= -7.4436 XXZ= 0.0000 XZZ= 8.8812 YZZ= -6.1293 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.2857 YYYY= -66.4927 ZZZZ= -9.3053 XXXY= 24.2656 XXXZ= 0.0000 YYYX= 22.4275 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -26.8540 XXZZ= -17.1841 YYZZ= -12.2258 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.5342 N-N= 5.902773944004D+00 E-N=-7.130931301967D+01 KE= 2.549146648225D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000000639 -0.000001069 0.000000000 2 1 -0.071035625 -0.000000111 0.000000000 3 1 0.035517728 -0.061519518 0.000000000 4 1 0.035518536 0.061520697 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.071035625 RMS 0.035518285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071037755 RMS 0.046504351 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 0.11332 R2 0.00000 0.11333 R3 0.00000 0.00000 0.11332 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 0.11332 0.11332 0.11333 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-7.87968901D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.468 Iteration 1 RMS(Cart)= 0.11338934 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83461 -0.07104 0.00000 -0.17320 -0.17320 2.66141 R2 2.83459 -0.07104 0.00000 -0.17320 -0.17320 2.66139 R3 2.83463 -0.07104 0.00000 -0.17321 -0.17321 2.66142 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 2.09439 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.071038 0.000450 NO RMS Force 0.046504 0.000300 NO Maximum Displacement 0.173203 0.001800 NO RMS Displacement 0.113389 0.001200 NO Predicted change in Energy=-3.181207D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.066066 0.735744 0.000000 2 1 0 0.342289 0.735743 0.000000 3 1 0 -1.770240 1.955406 0.000000 4 1 0 -1.770247 -0.483932 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.408355 0.000000 3 H 1.408345 2.439335 0.000000 4 H 1.408361 2.439348 2.439338 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 168.5466256 168.5444372 84.2727657 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.2869286292 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-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. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=916955. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4176690296 A.U. after 9 cycles Convg = 0.6586D-08 -V/T = 2.0305 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000002980 -0.000001736 0.000000000 2 1 -0.061465168 -0.000000084 0.000000000 3 1 0.030730520 -0.053230459 0.000000000 4 1 0.030731668 0.053232279 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.061465168 RMS 0.030732616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.061466340 RMS 0.040238440 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= -3.47D-02 DEPred=-3.18D-02 R= 1.09D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.09D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.09397 R2 -0.01935 0.09398 R3 -0.01936 -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 -0.00001 -0.00001 -0.00001 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= 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)= 0.13093073 RMS(Int)= 0.09584795 Iteration 2 RMS(Cart)= 0.09584795 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66141 -0.06147 -0.34641 0.00000 -0.34641 2.31500 R2 2.66139 -0.06146 -0.34640 0.00000 -0.34640 2.31498 R3 2.66142 -0.06147 -0.34642 0.00000 -0.34642 2.31500 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 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.061466 0.000450 NO RMS Force 0.040238 0.000300 NO Maximum Displacement 0.346406 0.001800 NO RMS Displacement 0.226779 0.001200 NO Predicted change in Energy=-5.392972D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.066066 0.735742 0.000000 2 1 0 0.158979 0.735741 0.000000 3 1 0 -1.678587 1.796653 0.000000 4 1 0 -1.678590 -0.325175 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.225045 0.000000 3 H 1.225036 2.121835 0.000000 4 H 1.225043 2.121840 2.121828 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 222.7624733 222.7595920 111.3805163 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.2276900479 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-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. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=916955. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4610345129 A.U. after 10 cycles Convg = 0.9255D-09 -V/T = 2.0162 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000005661 -0.000002454 0.000000000 2 1 -0.013774602 -0.000000005 0.000000000 3 1 0.006883758 -0.011926813 0.000000000 4 1 0.006885183 0.011929272 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013774602 RMS 0.006886508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013774602 RMS 0.009016556 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 0.12144 R2 0.00812 0.12145 R3 0.00812 0.00812 0.12144 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 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.11332 0.11333 0.13768 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.17212. Iteration 1 RMS(Cart)= 0.03903428 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31500 -0.01377 -0.05963 -0.00002 -0.05964 2.25536 R2 2.31498 -0.01377 -0.05962 0.00002 -0.05960 2.25538 R3 2.31500 -0.01377 -0.05963 0.00000 -0.05963 2.25537 A1 2.09440 0.00000 0.00000 0.00001 0.00001 2.09441 A2 2.09440 0.00000 0.00000 0.00001 0.00001 2.09441 A3 2.09439 0.00000 0.00000 -0.00002 -0.00002 2.09437 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.013775 0.000450 NO RMS Force 0.009017 0.000300 NO Maximum Displacement 0.059627 0.001800 NO RMS Displacement 0.039034 0.001200 NO Predicted change in Energy=-1.729478D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.066058 0.735739 0.000000 2 1 0 0.127426 0.735738 0.000000 3 1 0 -1.662818 1.769328 0.000000 4 1 0 -1.662814 -0.297845 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193484 0.000000 3 H 1.193495 2.067192 0.000000 4 H 1.193488 2.067185 2.067174 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group C1[X(BH3)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 234.6975349 234.6927318 117.3475667 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4187707479 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-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. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=916955. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4622634741 A.U. after 9 cycles Convg = 0.8801D-09 -V/T = 2.0128 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000004263 0.000002698 0.000000003 2 1 0.000414975 0.000000154 -0.000000001 3 1 -0.000204444 0.000356318 -0.000000001 4 1 -0.000206268 -0.000359171 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414975 RMS 0.000206668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000414975 RMS 0.000270586 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.23D-03 DEPred=-1.73D-03 R= 7.11D-01 SS= 1.41D+00 RLast= 1.03D-01 DXNew= 8.4853D-01 3.0982D-01 Trust test= 7.11D-01 RLast= 1.03D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15487 R2 0.04153 0.15483 R3 0.04155 0.04152 0.15487 A1 -0.00001 -0.00001 -0.00001 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00001 0.00001 0.00001 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= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.11332 0.11333 0.16000 0.16000 Eigenvalues --- 0.23792 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.02699. Iteration 1 RMS(Cart)= 0.00105362 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 2.25536 0.00041 0.00161 0.00001 0.00162 2.25698 R2 2.25538 0.00041 0.00161 -0.00002 0.00159 2.25697 R3 2.25537 0.00041 0.00161 0.00001 0.00162 2.25698 A1 2.09441 0.00000 0.00000 -0.00001 -0.00001 2.09440 A2 2.09441 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09437 0.00000 0.00000 0.00001 0.00001 2.09438 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000271 0.000300 YES Maximum Displacement 0.001614 0.001800 YES RMS Displacement 0.001054 0.001200 YES Predicted change in Energy=-1.071259D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1935 -DE/DX = 0.0004 ! ! R2 R(1,3) 1.1935 -DE/DX = 0.0004 ! ! R3 R(1,4) 1.1935 -DE/DX = 0.0004 ! ! A1 A(2,1,3) 120.0007 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0006 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9987 -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 -1.066058 0.735739 0.000000 2 1 0 0.127426 0.735738 0.000000 3 1 0 -1.662818 1.769328 0.000000 4 1 0 -1.662814 -0.297845 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193484 0.000000 3 H 1.193495 2.067192 0.000000 4 H 1.193488 2.067185 2.067174 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group C1[X(BH3)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 234.6975349 234.6927318 117.3475667 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -6.73023 -0.51778 -0.35690 -0.35689 Alpha virt. eigenvalues -- -0.07454 0.18879 0.18880 0.19236 0.40227 Alpha virt. eigenvalues -- 0.40227 0.46369 0.60743 1.09410 1.14318 Alpha virt. eigenvalues -- 1.14319 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849078 0.401228 0.401227 0.401227 2 H 0.401228 0.627949 -0.023383 -0.023383 3 H 0.401227 -0.023383 0.627955 -0.023384 4 H 0.401227 -0.023383 -0.023384 0.627954 Mulliken atomic charges: 1 1 B -0.052760 2 H 0.017589 3 H 0.017585 4 H 0.017586 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): = 82.4335 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= -9.3114 YY= -9.3114 ZZ= -7.2571 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6848 YY= -0.6848 ZZ= 1.3695 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 29.8566 YYY= -20.5524 ZZZ= 0.0000 XYY= 9.8495 XXY= -6.8508 XXZ= 0.0000 XZZ= 7.7366 YZZ= -5.3394 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -87.3408 YYYY= -53.7608 ZZZZ= -7.4068 XXXY= 21.9668 XXXZ= 0.0000 YYYX= 21.7401 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.2979 XXZZ= -13.5887 YYZZ= -9.2694 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.6921 N-N= 7.418770747913D+00 E-N=-7.497708410780D+01 KE= 2.612665097934D+01 1|1|UNPC-CHWS-LAP73|FOpt|RB3LYP|3-21G|B1H3|AVC110|29-Jan-2013|0||# opt b3lyp/3-21g nosymm geom=connectivity||BH3_AVC||0,1|B,-1.0660581075,0. 7357388205,-0.0000000087|H,0.1274257096,0.7357380704,0.0000000029|H,-1 .6628180213,1.7693284439,0.0000000029|H,-1.6628138608,-0.2978451047,0. 0000000029||Version=EM64W-G09RevC.01|HF=-26.4622635|RMSD=8.801e-010|RM SF=2.067e-004|Dipole=0.0000097,-0.0000026,0.|Quadrupole=-0.5090971,-0. 5091102,1.0182072,0.0000192,0.,0.|PG=C01 [X(B1H3)]||@ Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 29 19:16:59 2013.