Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262217/Gau-87371.inp" -scrdir="/scratch/webmo-1704971/262217/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 87372. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, 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, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 23-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- H3B borane ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.12 B2 1.12 B3 1.12 A1 120. A2 120. D1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.12 estimate D2E/DX2 ! ! R2 R(1,3) 1.12 estimate D2E/DX2 ! ! R3 R(1,4) 1.12 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 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.120000 3 1 0 0.969948 0.000000 -0.560000 4 1 0 -0.969948 -0.000000 -0.560000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.120000 0.000000 3 H 1.120000 1.939897 0.000000 4 H 1.120000 1.939897 1.939897 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 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 1.120000 0.000000 3 1 0 0.969948 -0.560000 0.000000 4 1 0 -0.969948 -0.560000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 266.5046261 266.5046261 133.2523131 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 45 basis functions, 66 primitive gaussians, 47 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.9055535530 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 8.23D-03 NBF= 22 3 12 8 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 22 3 12 8 ExpMin= 3.15D-02 ExpMax= 2.86D+03 ExpMxC= 4.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (A1') (E") (E") (A2") (E') (E') (A1') (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (A2") (E') (E') (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=14438380. 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. SCF Done: E(RB3LYP) = -26.6152089989 A.U. after 7 cycles NFock= 7 Conv=0.19D-08 -V/T= 1.9981 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (A1') (E") (E") (A2") (E') (E') (A1') (A1') (E') (E') (A2') (E") (E") (A2") (E') (E') (A2") (A1') (E') (E') (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.74011 -0.53005 -0.36580 -0.36580 Alpha virt. eigenvalues -- -0.07984 0.01775 0.04126 0.04126 0.06449 Alpha virt. eigenvalues -- 0.14189 0.14189 0.16096 0.31187 0.31187 Alpha virt. eigenvalues -- 0.35423 0.38144 0.38144 0.39586 0.47481 Alpha virt. eigenvalues -- 0.47481 0.55583 0.66199 0.76167 0.76167 Alpha virt. eigenvalues -- 1.37758 1.59498 1.59498 1.59982 1.65966 Alpha virt. eigenvalues -- 1.65966 1.87135 1.87358 1.94213 1.94213 Alpha virt. eigenvalues -- 2.12430 2.12430 2.22112 2.22112 2.63155 Alpha virt. eigenvalues -- 2.64798 2.64798 3.01347 3.22106 3.22106 Alpha virt. eigenvalues -- 14.50047 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.631696 0.422715 0.422715 0.422715 2 H 0.422715 0.670953 -0.030141 -0.030141 3 H 0.422715 -0.030141 0.670953 -0.030141 4 H 0.422715 -0.030141 -0.030141 0.670953 Mulliken charges: 1 1 B 0.100159 2 H -0.033386 3 H -0.033386 4 H -0.033386 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 32.2283 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= -9.1802 YY= -9.1802 ZZ= -6.9123 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7560 YY= -0.7560 ZZ= 1.5120 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0015 ZZZ= -0.0000 XYY= 0.0000 XXY= 0.0015 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.7320 YYYY= -22.7320 ZZZZ= -7.0724 XXXY= 0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -7.5773 XXZZ= -5.1348 YYZZ= -5.1348 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 7.905553552965D+00 E-N=-7.666163685584D+01 KE= 2.666691365878D+01 Symmetry A1 KE= 2.510834544157D+01 Symmetry A2 KE= 1.047047898851D-33 Symmetry B1 KE= 1.558568217211D+00 Symmetry B2 KE= 5.388167863756D-33 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 -0.000000000 -0.000000000 -0.000000000 2 1 0.000000000 0.000000000 0.038659393 3 1 0.033480016 0.000000000 -0.019329696 4 1 -0.033480016 -0.000000001 -0.019329696 ------------------------------------------------------------------- Cartesian Forces: Max 0.038659393 RMS 0.019329696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038659393 RMS 0.025308513 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 0.31564 R2 0.00000 0.31564 R3 0.00000 0.00000 0.31564 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 0.00367 ITU= 0 Eigenvalues --- 0.00367 0.16000 0.16000 0.31564 0.31564 Eigenvalues --- 0.31564 RFO step: Lambda=-1.36175344D-02 EMin= 3.67288204D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07686591 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.24D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11649 0.03866 0.00000 0.11741 0.11741 2.23391 R2 2.11649 0.03866 0.00000 0.11741 0.11741 2.23391 R3 2.11649 0.03866 0.00000 0.11741 0.11741 2.23391 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 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.038659 0.000450 NO RMS Force 0.025309 0.000300 NO Maximum Displacement 0.117415 0.001800 NO RMS Displacement 0.076866 0.001200 NO Predicted change in Energy=-7.090367D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input 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 0.000000 1.182133 3 1 0 1.023757 0.000000 -0.591067 4 1 0 -1.023757 -0.000000 -0.591067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.182133 0.000000 3 H 1.182133 2.047515 0.000000 4 H 1.182133 2.047515 2.047515 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 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 1.182133 -0.000000 3 1 0 1.023757 -0.591067 -0.000000 4 1 0 -1.023757 -0.591067 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 239.2258000 239.2258000 119.6129000 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 45 basis functions, 66 primitive gaussians, 47 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4900362002 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 1.04D-02 NBF= 22 3 12 8 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 22 3 12 8 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262217/Gau-87372.chk" 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') (E') (E') Virtual (A2") (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (A1') (E") (E") (A2") (E') (E') (A1') (A1') (E') (E') (A2') (E") (E") (A2") (E') (E') (A2") (A1') (E') (E') (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (A1') ExpMin= 3.15D-02 ExpMax= 2.86D+03 ExpMxC= 4.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=14438380. 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. SCF Done: E(RB3LYP) = -26.6222816806 A.U. after 7 cycles NFock= 7 Conv=0.61D-09 -V/T= 2.0063 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 -0.000000000 0.000000000 -0.000000000 2 1 0.000000000 0.000000000 0.003246002 3 1 0.002811120 0.000000000 -0.001623001 4 1 -0.002811120 -0.000000000 -0.001623001 ------------------------------------------------------------------- Cartesian Forces: Max 0.003246002 RMS 0.001623001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003246002 RMS 0.002125007 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= -7.07D-03 DEPred=-7.09D-03 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 5.0454D-01 6.1010D-01 Trust test= 9.98D-01 RLast= 2.03D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.31096 R2 -0.00468 0.31096 R3 -0.00468 -0.00468 0.31096 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 0.00367 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00367 0.16000 0.16000 0.30161 0.31564 Eigenvalues --- 0.31564 RFO step: Lambda= 0.00000000D+00 EMin= 3.67288204D-03 Quartic linear search produced a step of 0.10902. Iteration 1 RMS(Cart)= 0.00837993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.19D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23391 0.00325 0.01280 0.00000 0.01280 2.24671 R2 2.23391 0.00325 0.01280 -0.00000 0.01280 2.24671 R3 2.23391 0.00325 0.01280 0.00000 0.01280 2.24671 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 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003246 0.000450 NO RMS Force 0.002125 0.000300 NO Maximum Displacement 0.012801 0.001800 NO RMS Displacement 0.008380 0.001200 NO Predicted change in Energy=-5.052184D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input 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 0.000000 1.188907 3 1 0 1.029624 0.000000 -0.594453 4 1 0 -1.029624 -0.000000 -0.594453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.188907 0.000000 3 H 1.188907 2.059247 0.000000 4 H 1.188907 2.059247 2.059247 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 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 1.188907 0.000000 3 1 0 1.029624 -0.594453 0.000000 4 1 0 -1.029624 -0.594453 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 236.5076013 236.5076013 118.2538006 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 45 basis functions, 66 primitive gaussians, 47 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4473619339 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 1.07D-02 NBF= 22 3 12 8 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 22 3 12 8 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262217/Gau-87372.chk" 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') (E') (E') Virtual (A2") (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (A1') (E") (E") (A2") (E') (E') (A1') (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (A2") (E') (E') (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (A1') Keep R1 ints in memory in symmetry-blocked form, NReq=14438380. 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. EnCoef did 1 forward-backward iterations SCF Done: E(RB3LYP) = -26.6223433662 A.U. after 6 cycles NFock= 6 Conv=0.16D-08 -V/T= 2.0071 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 -0.000000000 -0.000000000 -0.000000000 2 1 0.000000000 -0.000000000 -0.000015585 3 1 -0.000013497 -0.000000000 0.000007792 4 1 0.000013497 0.000000000 0.000007792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015585 RMS 0.000007792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015585 RMS 0.000010202 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.17D-05 DEPred=-5.05D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 8.4853D-01 6.6514D-02 Trust test= 1.22D+00 RLast= 2.22D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.29536 R2 -0.02028 0.29536 R3 -0.02028 -0.02028 0.29536 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 0.00367 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00367 0.16000 0.16000 0.25480 0.31564 Eigenvalues --- 0.31564 RFO step: Lambda= 0.00000000D+00 EMin= 3.67288204D-03 Quartic linear search produced a step of -0.00486. Iteration 1 RMS(Cart)= 0.00004070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.43D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24671 -0.00002 -0.00006 0.00000 -0.00006 2.24665 R2 2.24671 -0.00002 -0.00006 -0.00000 -0.00006 2.24665 R3 2.24671 -0.00002 -0.00006 -0.00000 -0.00006 2.24665 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 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000062 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-1.429431D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1889 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1889 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1889 -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 ! ! 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 -0.000000 -0.000000 -0.000000 2 1 0 0.000000 0.000000 1.188907 3 1 0 1.029624 0.000000 -0.594453 4 1 0 -1.029624 -0.000000 -0.594453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.188907 0.000000 3 H 1.188907 2.059247 0.000000 4 H 1.188907 2.059247 2.059247 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 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 1.188907 0.000000 3 1 0 1.029624 -0.594453 0.000000 4 1 0 -1.029624 -0.594453 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 236.5076013 236.5076013 118.2538006 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (A1') (E") (E") (A2") (E') (E') (A1') (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (A2") (E') (E') (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.76325 -0.51913 -0.35845 -0.35845 Alpha virt. eigenvalues -- -0.08242 0.01687 0.04088 0.04088 0.06331 Alpha virt. eigenvalues -- 0.13075 0.13075 0.14311 0.31572 0.31572 Alpha virt. eigenvalues -- 0.35775 0.37901 0.37901 0.39250 0.45932 Alpha virt. eigenvalues -- 0.45932 0.53593 0.62495 0.73469 0.73469 Alpha virt. eigenvalues -- 1.34857 1.54807 1.59565 1.59565 1.68429 Alpha virt. eigenvalues -- 1.68429 1.84284 1.86355 1.91283 1.91283 Alpha virt. eigenvalues -- 2.03668 2.03668 2.16875 2.16875 2.55613 Alpha virt. eigenvalues -- 2.60830 2.60830 2.91431 3.12023 3.12023 Alpha virt. eigenvalues -- 14.41764 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.684264 0.413380 0.413380 0.413380 2 H 0.413380 0.668054 -0.028118 -0.028118 3 H 0.413380 -0.028118 0.668054 -0.028118 4 H 0.413380 -0.028118 -0.028118 0.668054 Mulliken charges: 1 1 B 0.075596 2 H -0.025199 3 H -0.025199 4 H -0.025199 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 34.4853 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= -9.4183 YY= -9.4183 ZZ= -7.1794 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7463 YY= -0.7463 ZZ= 1.4926 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0798 ZZZ= -0.0000 XYY= -0.0000 XXY= -0.0798 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.0440 YYYY= -25.0440 ZZZZ= -7.6005 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.3480 XXZZ= -5.6690 YYZZ= -5.6690 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.447361933875D+00 E-N=-7.556768211259D+01 KE= 2.643412162700D+01 Symmetry A1 KE= 2.495938120305D+01 Symmetry A2 KE= 9.092198067956D-34 Symmetry B1 KE= 1.474740423945D+00 Symmetry B2 KE= 4.766443513287D-33 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: B H,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 Variables: B1=1.1889069 B2=1.1889069 B3=1.1889069 A1=120. A2=120. D1=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\B1H3\ESSELMAN\23-May-20 25\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\H3B borane\\0,1\B,0.,-0.0000000 032,0.\H,0.,0.0000000058,1.1889068986\H,1.0296235769,0.0000000058,-0.5 944534493\H,-1.0296235769,-0.0000000211,-0.5944534493\\Version=ES64L-G 16RevC.01\State=1-A1'\HF=-26.6223434\RMSD=1.573e-09\RMSF=7.792e-06\Dip ole=0.,0.,0.\Quadrupole=-0.5548679,1.1097358,-0.5548679,0.,0.,0.\PG=D0 3H [O(B1),3C2(H1)]\\@ The archive entry for this job was punched. Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri May 23 08:33:02 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/262217/Gau-87372.chk" ---------- H3B borane ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). B,0,0.,-0.0000000032,0. H,0,0.,0.0000000058,1.1889068986 H,0,1.0296235769,0.0000000058,-0.5944534493 H,0,-1.0296235769,-0.0000000211,-0.5944534493 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1889 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1889 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1889 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input 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 0.000000 1.188907 3 1 0 1.029624 0.000000 -0.594453 4 1 0 -1.029624 -0.000000 -0.594453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.188907 0.000000 3 H 1.188907 2.059247 0.000000 4 H 1.188907 2.059247 2.059247 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 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 1.188907 -0.000000 3 1 0 1.029624 -0.594453 -0.000000 4 1 0 -1.029624 -0.594453 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 236.5076013 236.5076013 118.2538006 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 45 basis functions, 66 primitive gaussians, 47 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4473619339 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 1.07D-02 NBF= 22 3 12 8 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 22 3 12 8 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262217/Gau-87372.chk" 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') (E') (E') Virtual (A2") (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (A1') (E") (E") (A2") (E') (E') (A1') (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (A2") (E') (E') (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (A1') Keep R1 ints in memory in symmetry-blocked form, NReq=14438380. 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. SCF Done: E(RB3LYP) = -26.6223433662 A.U. after 1 cycles NFock= 1 Conv=0.76D-10 -V/T= 2.0071 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 45 NOA= 4 NOB= 4 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=14386071. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.82D-15 1.11D-08 XBig12= 1.06D+01 2.20D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.82D-15 1.11D-08 XBig12= 1.79D-01 2.32D-01. 9 vectors produced by pass 2 Test12= 1.82D-15 1.11D-08 XBig12= 4.30D-04 1.06D-02. 9 vectors produced by pass 3 Test12= 1.82D-15 1.11D-08 XBig12= 3.73D-06 8.32D-04. 8 vectors produced by pass 4 Test12= 1.82D-15 1.11D-08 XBig12= 2.30D-09 2.05D-05. 3 vectors produced by pass 5 Test12= 1.82D-15 1.11D-08 XBig12= 1.56D-12 5.03D-07. 1 vectors produced by pass 6 Test12= 1.82D-15 1.11D-08 XBig12= 9.31D-16 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 48 with 9 vectors. Isotropic polarizability for W= 0.000000 16.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (A1') (E") (E") (A2") (E') (E') (A1') (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (A2") (E') (E') (E') (E') (E") (E") (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.76325 -0.51913 -0.35845 -0.35845 Alpha virt. eigenvalues -- -0.08242 0.01687 0.04088 0.04088 0.06331 Alpha virt. eigenvalues -- 0.13075 0.13075 0.14311 0.31572 0.31572 Alpha virt. eigenvalues -- 0.35775 0.37901 0.37901 0.39250 0.45932 Alpha virt. eigenvalues -- 0.45932 0.53593 0.62495 0.73469 0.73469 Alpha virt. eigenvalues -- 1.34857 1.54807 1.59565 1.59565 1.68429 Alpha virt. eigenvalues -- 1.68429 1.84284 1.86355 1.91283 1.91283 Alpha virt. eigenvalues -- 2.03668 2.03668 2.16875 2.16875 2.55613 Alpha virt. eigenvalues -- 2.60830 2.60830 2.91431 3.12023 3.12023 Alpha virt. eigenvalues -- 14.41764 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.684264 0.413380 0.413380 0.413380 2 H 0.413380 0.668054 -0.028118 -0.028118 3 H 0.413380 -0.028118 0.668054 -0.028118 4 H 0.413380 -0.028118 -0.028118 0.668054 Mulliken charges: 1 1 B 0.075596 2 H -0.025199 3 H -0.025199 4 H -0.025199 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.000000 APT charges: 1 1 B 0.509707 2 H -0.169901 3 H -0.169902 4 H -0.169902 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000003 Electronic spatial extent (au): = 34.4853 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= -9.4183 YY= -9.4183 ZZ= -7.1794 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7463 YY= -0.7463 ZZ= 1.4926 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0798 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0798 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.0440 YYYY= -25.0440 ZZZZ= -7.6005 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -8.3480 XXZZ= -5.6690 YYZZ= -5.6690 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 7.447361933875D+00 E-N=-7.556768213309D+01 KE= 2.643412163487D+01 Symmetry A1 KE= 2.495938120853D+01 Symmetry A2 KE= 9.092190557773D-34 Symmetry B1 KE= 1.474740426343D+00 Symmetry B2 KE= 4.766443436532D-33 Exact polarizability: 18.659 -0.000 18.659 0.000 -0.000 11.985 Approx polarizability: 21.355 -0.000 21.355 0.000 -0.000 16.315 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.6842 -3.2114 -0.0095 -0.0009 1.8057 12.9187 Low frequencies --- 1160.0984 1202.9370 1202.9375 Diagonal vibrational polarizability: 0.7505929 0.7505773 1.6689201 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2" E' E' Frequencies -- 1160.0984 1202.9370 1202.9375 Red. masses -- 1.2531 1.1072 1.1072 Frc consts -- 0.9936 0.9440 0.9440 IR Inten -- 83.4626 14.7114 14.7112 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.16 -0.10 0.00 -0.00 -0.00 -0.10 -0.00 2 1 -0.00 -0.00 0.57 0.81 0.00 0.00 0.00 -0.08 0.00 3 1 -0.00 -0.00 0.57 0.14 0.39 0.00 0.39 0.59 0.00 4 1 -0.00 0.00 0.57 0.14 -0.39 0.00 -0.39 0.59 0.00 4 5 6 A1' E' E' Frequencies -- 2563.6122 2690.2801 2690.2812 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9025 4.8072 4.8072 IR Inten -- 0.0000 128.2871 128.2839 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 -0.00 -0.00 -0.11 -0.00 -0.00 0.00 -0.11 -0.00 2 1 0.00 0.58 0.00 -0.02 0.00 0.00 0.00 0.81 0.00 3 1 0.50 -0.29 0.00 0.60 -0.36 0.00 -0.36 0.19 0.00 4 1 -0.50 -0.29 0.00 0.60 0.36 0.00 0.36 0.19 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 14.03278 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7.630796 7.630796 15.261592 X 0.063815 0.997962 0.000000 Y 0.997962 -0.063815 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.35058 11.35058 5.67529 Rotational constants (GHZ): 236.50760 236.50760 118.25380 Zero-point vibrational energy 68846.0 (Joules/Mol) 16.45458 (Kcal/Mol) Vibrational temperatures: 1669.12 1730.76 1730.76 3688.47 3870.71 (Kelvin) 3870.71 Zero-point correction= 0.026222 (Hartree/Particle) Thermal correction to Energy= 0.029107 Thermal correction to Enthalpy= 0.030052 Thermal correction to Gibbs Free Energy= 0.008678 Sum of electronic and zero-point Energies= -26.596121 Sum of electronic and thermal Energies= -26.593236 Sum of electronic and thermal Enthalpies= -26.592292 Sum of electronic and thermal Free Energies= -26.613665 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.265 6.603 44.984 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 10.989 Vibrational 16.488 0.641 0.131 Q Log10(Q) Ln(Q) Total Bot 0.101901D-03 -3.991822 -9.191510 Total V=0 0.117346D+09 8.069470 18.580641 Vib (Bot) 0.876888D-12 -12.057056 -27.762397 Vib (V=0) 0.100980D+01 0.004236 0.009754 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315169 14.541215 Rotational 0.562424D+02 1.750064 4.029671 ***** 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 0.000000000 -0.000000000 -0.000015584 3 1 -0.000013496 -0.000000000 0.000007792 4 1 0.000013496 0.000000000 0.000007792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015584 RMS 0.000007792 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015584 RMS 0.000010202 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.24639 R2 0.00213 0.24639 R3 0.00213 0.00213 0.24639 A1 0.00418 0.00418 -0.00836 0.05531 A2 0.00418 -0.00836 0.00418 -0.02765 0.05531 A3 -0.00835 0.00418 0.00418 -0.02765 -0.02765 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 A3 D1 A3 0.05531 D1 0.00000 0.05081 ITU= 0 Eigenvalues --- 0.05081 0.08200 0.08200 0.24522 0.24522 Eigenvalues --- 0.25066 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004070 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.07D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24671 -0.00002 0.00000 -0.00006 -0.00006 2.24665 R2 2.24671 -0.00002 0.00000 -0.00006 -0.00006 2.24665 R3 2.24671 -0.00002 0.00000 -0.00006 -0.00006 2.24665 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 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000062 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-1.453398D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1889 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1889 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1889 -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 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.164345D+02 0.243534D+01 0.270968D+01 aniso 0.667419D+01 0.989012D+00 0.110042D+01 xx 0.186595D+02 0.276505D+01 0.307653D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.119850D+02 0.177600D+01 0.197606D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.186590D+02 0.276498D+01 0.307645D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\B1H3\ESSELMAN\23-May-20 25\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2 d,p) Freq\\H3B borane\\0,1\B,0.,-0.0000000032,0.\H,0.,0.0000000058,1.1 889068986\H,1.0296235769,0.0000000058,-0.5944534493\H,-1.0296235769,-0 .0000000211,-0.5944534493\\Version=ES64L-G16RevC.01\State=1-A1'\HF=-26 .6223434\RMSD=7.629e-11\RMSF=7.792e-06\ZeroPoint=0.026222\Thermal=0.02 91075\ETot=-26.5932359\HTot=-26.5922917\GTot=-26.6136649\Dipole=0.,0., 0.\DipoleDeriv=0.5392482,0.,0.,0.,0.4506351,0.,0.,0.,0.5392388,-0.0897 689,0.,0.,0.,-0.1502176,0.,0.,0.,-0.269715,-0.2247341,0.,0.0779188,0., -0.1502132,0.,0.0779165,0.,-0.1347587,-0.2247341,0.,-0.0779188,0.,-0.1 502132,0.,-0.0779165,0.,-0.1347587\Polar=18.6594506,0.,11.985028,0.,0. ,18.6589794\Quadrupole=-0.5548679,1.1097358,-0.5548679,0.,0.,0.\PG=D03 H [O(B1),3C2(H1)]\NImag=0\\0.41137093,0.,0.12081387,0.,0.,0.41137378,- 0.03965389,0.,0.,0.03287912,0.,-0.04026974,0.,0.,0.01342299,0.,0.,-0.2 3459494,0.,0.,0.24639017,-0.18585910,0.,0.08441194,0.00338744,0.,-0.00 094109,0.19301241,0.,-0.04027090,0.,0.,0.01342338,0.,0.,0.01342299,0.0 8441163,0.,-0.08838929,0.01702336,0.,-0.00589766,-0.09245300,0.,0.0862 5688,-0.18585910,0.,-0.08441194,0.00338744,0.,0.00094109,-0.01054021,0 .,-0.00898222,0.19301241,0.,-0.04027090,0.,0.,0.01342338,0.,0.,0.01342 338,0.,0.,0.01342299,-0.08441163,0.,-0.08838929,-0.01702336,0.,-0.0058 9766,0.00898222,0.,0.00802998,0.09245300,0.,0.08625688\\0.,0.,0.,0.,0. ,0.00001558,0.00001350,0.,-0.00000779,-0.00001350,0.,-0.00000779\\\@ The archive entry for this job was punched. I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) Job cpu time: 0 days 0 hours 0 minutes 43.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri May 23 08:33:06 2025.