Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/485837/Gau-15754.inp" -scrdir="/scratch/webmo-13362/485837/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15755. 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). 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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 16-Jun-2020 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ---- PBr3 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P Br 1 B1 Br 1 B2 2 A1 Br 1 B3 2 A2 3 D1 0 Variables: B1 2.2 B2 2.2 B3 2.2 A1 109.47122 A2 109.47122 D1 120. 2 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 estimate D2E/DX2 ! ! R2 R(1,3) 2.2 estimate D2E/DX2 ! ! R3 R(1,4) 2.2 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 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 15 0 0.000000 0.000000 0.000000 2 35 0 0.000000 0.000000 2.200000 3 35 0 2.074180 0.000000 -0.733333 4 35 0 -1.037090 -1.796292 -0.733333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 Br 2.200000 0.000000 3 Br 2.200000 3.592585 0.000000 4 Br 2.200000 3.592585 3.592585 0.000000 Stoichiometry Br3P Framework group C3V[C3(P),3SGV(Br)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.000000 0.000000 0.641667 2 35 0 0.000000 2.074180 -0.091667 3 35 0 -1.796292 -1.037090 -0.091667 4 35 0 1.796292 -1.037090 -0.091667 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9644338 0.9644338 0.4961639 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 66 symmetry adapted basis functions of A' symmetry. There are 43 symmetry adapted basis functions of A" symmetry. 109 basis functions, 301 primitive gaussians, 109 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 920.1594807969 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= 109 RedAO= T EigKep= 7.37D-04 NBF= 66 43 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 66 43 ExpMin= 9.98D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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 (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=27000700. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -8056.52932049 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.93493-482.93493-482.93488 -77.20035 -61.89834 Alpha occ. eigenvalues -- -61.89834 -61.89784 -56.41785 -56.41785 -56.41750 Alpha occ. eigenvalues -- -56.41491 -56.41478 -56.41478 -56.41463 -56.41462 Alpha occ. eigenvalues -- -56.41462 -8.61047 -8.61047 -8.61032 -6.66349 Alpha occ. eigenvalues -- -6.56288 -6.56288 -6.56286 -6.55215 -6.55214 Alpha occ. eigenvalues -- -6.55214 -6.55176 -6.55176 -6.55176 -4.82545 Alpha occ. eigenvalues -- -4.82545 -4.82020 -2.67887 -2.67886 -2.67886 Alpha occ. eigenvalues -- -2.67587 -2.67586 -2.67586 -2.67557 -2.67557 Alpha occ. eigenvalues -- -2.67557 -2.66700 -2.66700 -2.66700 -2.66700 Alpha occ. eigenvalues -- -2.66700 -2.66700 -0.84761 -0.79206 -0.79206 Alpha occ. eigenvalues -- -0.60001 -0.43444 -0.43444 -0.38094 -0.33542 Alpha occ. eigenvalues -- -0.33542 -0.31643 -0.31643 -0.30411 -0.25407 Alpha virt. eigenvalues -- -0.09879 -0.04201 -0.04201 0.16888 0.19967 Alpha virt. eigenvalues -- 0.19967 0.29046 0.29046 0.29369 0.29945 Alpha virt. eigenvalues -- 0.29945 0.31640 0.41585 0.41794 0.41794 Alpha virt. eigenvalues -- 0.42456 0.43980 0.43980 0.45240 0.45289 Alpha virt. eigenvalues -- 0.46208 0.46208 0.49153 0.49153 0.49225 Alpha virt. eigenvalues -- 0.50305 0.50305 0.61235 0.62068 0.63614 Alpha virt. eigenvalues -- 0.63614 0.70225 0.70225 0.74714 0.81451 Alpha virt. eigenvalues -- 0.81451 1.01152 1.07512 1.07512 1.54857 Alpha virt. eigenvalues -- 1.59152 1.59152 3.32466 8.59723 8.62354 Alpha virt. eigenvalues -- 8.62354 73.11105 73.68280 73.68280 Condensed to atoms (all electrons): 1 2 3 4 1 P 14.088560 0.124939 0.124939 0.124939 2 Br 0.124939 35.110780 -0.028422 -0.028422 3 Br 0.124939 -0.028422 35.110780 -0.028422 4 Br 0.124939 -0.028422 -0.028422 35.110780 Mulliken charges: 1 1 P 0.536622 2 Br -0.178874 3 Br -0.178874 4 Br -0.178874 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.536622 2 Br -0.178874 3 Br -0.178874 4 Br -0.178874 Electronic spatial extent (au): = 1787.0071 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.0258 Tot= 0.0258 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8918 YY= -65.8918 ZZ= -68.1319 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7467 YY= 0.7467 ZZ= -1.4934 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 5.8460 ZZZ= -10.9825 XYY= -0.0000 XXY= -5.8460 XXZ= -4.6377 XZZ= -0.0000 YZZ= 0.0000 YYZ= -4.6377 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -737.3762 YYYY= -737.3762 ZZZZ= -118.3431 XXXY= -0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -4.1780 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -245.7921 XXZZ= -148.5738 YYZZ= -148.5738 XXYZ= 4.1780 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.201594807969D+02 E-N=-2.105115121262D+04 KE= 8.008545220700D+03 Symmetry A' KE= 5.044253599163D+03 Symmetry A" KE= 2.964291621537D+03 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 15 -0.023292642 0.040344040 -0.016470385 2 35 0.005808650 -0.010060877 0.016552469 3 35 0.017542035 -0.010060877 -0.000041042 4 35 -0.000058042 -0.020222286 -0.000041042 ------------------------------------------------------------------- Cartesian Forces: Max 0.040344040 RMS 0.017484040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036401478 RMS 0.022403751 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 0.13645 R2 0.00000 0.13645 R3 0.00000 0.00000 0.13645 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 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 0.25000 D1 0.00000 0.00240 ITU= 0 Eigenvalues --- 0.07858 0.13645 0.13645 0.13645 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-2.61464745D-02 EMin= 7.85828768D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.967 Iteration 1 RMS(Cart)= 0.14987230 RMS(Int)= 0.05566204 Iteration 2 RMS(Cart)= 0.08210477 RMS(Int)= 0.01879495 Iteration 3 RMS(Cart)= 0.00433372 RMS(Int)= 0.01852446 Iteration 4 RMS(Cart)= 0.00018081 RMS(Int)= 0.01852428 Iteration 5 RMS(Cart)= 0.00000750 RMS(Int)= 0.01852428 Iteration 6 RMS(Cart)= 0.00000031 RMS(Int)= 0.01852428 ClnCor: largest displacement from symmetrization is 9.67D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.01655 0.00000 0.09847 0.09727 4.25466 R2 4.15740 0.01655 0.00000 0.09847 0.09727 4.25466 R3 4.15740 0.01655 0.00000 0.09847 0.09727 4.25466 A1 1.91063 -0.00372 0.00000 -0.12662 -0.15831 1.75232 A2 1.91063 -0.02601 0.00000 -0.14790 -0.15831 1.75232 A3 1.91063 -0.02601 0.00000 -0.14790 -0.15831 1.75232 D1 -2.09440 0.03640 0.00000 0.33621 0.30148 -1.79292 Item Value Threshold Converged? Maximum Force 0.036401 0.000450 NO RMS Force 0.022404 0.000300 NO Maximum Displacement 0.352494 0.001800 NO RMS Displacement 0.211638 0.001200 NO Predicted change in Energy=-1.318277D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.107694 0.186532 -0.076151 2 35 0 0.049224 -0.085258 2.153339 3 35 0 2.046596 -0.085258 -0.671371 4 35 0 -0.949462 -1.815033 -0.671371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 Br 2.251471 0.000000 3 Br 2.251471 3.459549 0.000000 4 Br 2.251471 3.459549 3.459549 0.000000 Stoichiometry Br3P Framework group C3V[C3(P),3SGV(Br)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 -0.000000 0.909170 2 35 0 0.000000 1.997372 -0.129881 3 35 0 -1.729775 -0.998686 -0.129881 4 35 0 1.729775 -0.998686 -0.129881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0070566 1.0070566 0.5350572 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 66 symmetry adapted basis functions of A' symmetry. There are 43 symmetry adapted basis functions of A" symmetry. 109 basis functions, 301 primitive gaussians, 109 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 932.3148832205 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= 109 RedAO= T EigKep= 7.37D-04 NBF= 66 43 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 66 43 Initial guess from the checkpoint file: "/scratch/webmo-13362/485837/Gau-15755.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 (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) ExpMin= 9.98D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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=27000700. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -8056.54027425 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0060 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 15 0.001795724 -0.003110285 0.001269769 2 35 -0.000886910 0.001536173 0.001207814 3 35 0.000843101 0.001536173 -0.001238791 4 35 -0.001751915 0.000037939 -0.001238791 ------------------------------------------------------------------- Cartesian Forces: Max 0.003110285 RMS 0.001536407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005526591 RMS 0.003535305 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= -1.10D-02 DEPred=-1.32D-02 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 4.41D-01 DXNew= 5.0454D-01 1.3229D+00 Trust test= 8.31D-01 RLast= 4.41D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13753 R2 0.00108 0.13753 R3 0.00108 0.00108 0.13753 A1 0.01981 0.01981 0.01981 0.18269 A2 0.00522 0.00522 0.00522 -0.06209 0.21739 A3 0.00522 0.00522 0.00522 -0.06209 -0.03261 D1 0.02257 0.02257 0.02257 -0.00699 -0.04522 A3 D1 A3 0.21739 D1 -0.04522 0.06264 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.11931 0.13645 0.13645 0.14044 0.23473 Eigenvalues --- 0.25000 RFO step: Lambda=-1.95678102D-04 EMin= 1.19314510D-01 Quartic linear search produced a step of -0.10833. Iteration 1 RMS(Cart)= 0.03978951 RMS(Int)= 0.00154892 Iteration 2 RMS(Cart)= 0.00065636 RMS(Int)= 0.00141938 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00141938 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00141938 ClnCor: largest displacement from symmetrization is 2.36D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.25466 0.00095 -0.01054 0.01941 0.00829 4.26296 R2 4.25466 0.00095 -0.01054 0.01941 0.00829 4.26296 R3 4.25466 0.00095 -0.01054 0.01941 0.00829 4.26296 A1 1.75232 0.00188 0.01715 0.00465 0.02554 1.77786 A2 1.75232 0.00553 0.01715 0.00848 0.02554 1.77786 A3 1.75232 0.00553 0.01715 0.00848 0.02554 1.77786 D1 -1.79292 -0.00449 -0.03266 -0.00874 -0.03965 -1.83256 Item Value Threshold Converged? Maximum Force 0.005527 0.000450 NO RMS Force 0.003535 0.000300 NO Maximum Displacement 0.046001 0.001800 NO RMS Displacement 0.039486 0.001200 NO Predicted change in Energy=-2.735672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.093640 0.162189 -0.066214 2 35 0 0.040424 -0.070017 2.173654 3 35 0 2.062816 -0.070017 -0.686439 4 35 0 -0.970772 -1.821459 -0.686439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 Br 2.255859 0.000000 3 Br 2.255859 3.502885 0.000000 4 Br 2.255859 3.502885 3.502885 0.000000 Stoichiometry Br3P Framework group C3V[C3(P),3SGV(Br)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 -0.000000 0.874489 2 35 0 0.000000 2.022392 -0.124927 3 35 0 -1.751443 -1.011196 -0.124927 4 35 0 1.751443 -1.011196 -0.124927 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9879744 0.9879744 0.5219003 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 66 symmetry adapted basis functions of A' symmetry. There are 43 symmetry adapted basis functions of A" symmetry. 109 basis functions, 301 primitive gaussians, 109 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 924.6403586146 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= 109 RedAO= T EigKep= 7.38D-04 NBF= 66 43 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 66 43 Initial guess from the checkpoint file: "/scratch/webmo-13362/485837/Gau-15755.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 (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) ExpMin= 9.98D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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=27000700. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -8056.54048868 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0060 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 15 0.000216114 -0.000374321 0.000152816 2 35 0.000082115 -0.000142228 -0.000922963 3 35 -0.000842806 -0.000142228 0.000385073 4 35 0.000544576 0.000658777 0.000385073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000922963 RMS 0.000487055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000896900 RMS 0.000766582 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= -2.14D-04 DEPred=-2.74D-04 R= 7.84D-01 TightC=F SS= 1.41D+00 RLast= 6.11D-02 DXNew= 8.4853D-01 1.8334D-01 Trust test= 7.84D-01 RLast= 6.11D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14230 R2 0.00585 0.14230 R3 0.00585 0.00585 0.14230 A1 0.02115 0.02115 0.02115 0.17951 A2 0.01372 0.01372 0.01372 -0.06287 0.23117 A3 0.01372 0.01372 0.01372 -0.06287 -0.01883 D1 0.01695 0.01695 0.01695 -0.00545 -0.05393 A3 D1 A3 0.23117 D1 -0.05393 0.06801 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.12179 0.13645 0.13645 0.15214 0.25000 Eigenvalues --- 0.27059 RFO step: Lambda=-8.26865594D-06 EMin= 1.21788851D-01 Quartic linear search produced a step of -0.15628. Iteration 1 RMS(Cart)= 0.00660938 RMS(Int)= 0.00004931 Iteration 2 RMS(Cart)= 0.00000812 RMS(Int)= 0.00004849 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004849 ClnCor: largest displacement from symmetrization is 5.22D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26296 -0.00090 -0.00130 -0.00415 -0.00557 4.25738 R2 4.26296 -0.00090 -0.00130 -0.00415 -0.00557 4.25738 R3 4.26296 -0.00090 -0.00130 -0.00415 -0.00557 4.25738 A1 1.77786 -0.00024 -0.00399 0.00065 -0.00300 1.77486 A2 1.77786 -0.00077 -0.00399 0.00114 -0.00300 1.77486 A3 1.77786 -0.00077 -0.00399 0.00114 -0.00300 1.77486 D1 -1.83256 0.00068 0.00620 -0.00132 0.00480 -1.82776 Item Value Threshold Converged? Maximum Force 0.000897 0.000450 NO RMS Force 0.000767 0.000300 NO Maximum Displacement 0.008510 0.001800 NO RMS Displacement 0.006712 0.001200 NO Predicted change in Energy=-1.132540D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.094926 0.164417 -0.067123 2 35 0 0.041716 -0.072254 2.169151 3 35 0 2.059001 -0.072254 -0.683720 4 35 0 -0.966926 -1.819274 -0.683720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 Br 2.252911 0.000000 3 Br 2.252911 3.494040 0.000000 4 Br 2.252911 3.494040 3.494040 0.000000 Stoichiometry Br3P Framework group C3V[C3(P),3SGV(Br)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.000000 0.000000 0.877695 2 35 0 0.000000 2.017285 -0.125385 3 35 0 -1.747020 -1.008642 -0.125385 4 35 0 1.747020 -1.008642 -0.125385 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9923222 0.9923222 0.5245460 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 66 symmetry adapted basis functions of A' symmetry. There are 43 symmetry adapted basis functions of A" symmetry. 109 basis functions, 301 primitive gaussians, 109 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 926.5293506167 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= 109 RedAO= T EigKep= 7.38D-04 NBF= 66 43 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 66 43 Initial guess from the checkpoint file: "/scratch/webmo-13362/485837/Gau-15755.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 (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Keep R1 ints in memory in symmetry-blocked form, NReq=27000700. 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) = -8056.54050038 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0060 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 15 0.000000202 -0.000000350 0.000000143 2 35 -0.000001530 0.000002651 0.000008228 3 35 0.000007247 0.000002651 -0.000004186 4 35 -0.000005919 -0.000004951 -0.000004186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008228 RMS 0.000004391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011408 RMS 0.000008896 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.17D-05 DEPred=-1.13D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 8.4853D-01 3.5903D-02 Trust test= 1.03D+00 RLast= 1.20D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14278 R2 0.00633 0.14278 R3 0.00633 0.00633 0.14278 A1 0.00763 0.00763 0.00763 0.17015 A2 0.00686 0.00686 0.00686 -0.07244 0.22276 A3 0.00686 0.00686 0.00686 -0.07244 -0.02724 D1 0.00530 0.00530 0.00530 -0.00840 -0.06190 A3 D1 A3 0.22276 D1 -0.06190 0.07860 ITU= 1 1 1 0 Eigenvalues --- 0.12705 0.13645 0.13645 0.15473 0.25000 Eigenvalues --- 0.26030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.98935 0.01065 Iteration 1 RMS(Cart)= 0.00008324 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 2.00D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.25738 0.00001 0.00006 -0.00001 0.00005 4.25743 R2 4.25738 0.00001 0.00006 -0.00001 0.00005 4.25743 R3 4.25738 0.00001 0.00006 -0.00001 0.00005 4.25743 A1 1.77486 0.00000 0.00003 0.00001 0.00005 1.77490 A2 1.77486 0.00001 0.00003 0.00001 0.00005 1.77490 A3 1.77486 0.00001 0.00003 0.00001 0.00005 1.77490 D1 -1.82776 -0.00001 -0.00005 -0.00002 -0.00007 -1.82783 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000095 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.498653D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2529 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2529 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2529 -DE/DX = 0.0 ! ! A1 A(2,1,3) 101.6917 -DE/DX = 0.0 ! ! A2 A(2,1,4) 101.6917 -DE/DX = 0.0 ! ! A3 A(3,1,4) 101.6917 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -104.7231 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.094926 0.164417 -0.067123 2 35 0 0.041716 -0.072254 2.169151 3 35 0 2.059001 -0.072254 -0.683720 4 35 0 -0.966926 -1.819274 -0.683720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 Br 2.252911 0.000000 3 Br 2.252911 3.494040 0.000000 4 Br 2.252911 3.494040 3.494040 0.000000 Stoichiometry Br3P Framework group C3V[C3(P),3SGV(Br)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.000000 0.000000 0.877695 2 35 0 0.000000 2.017285 -0.125385 3 35 0 -1.747020 -1.008642 -0.125385 4 35 0 1.747020 -1.008642 -0.125385 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9923222 0.9923222 0.5245460 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.93159-482.93159-482.93152 -77.21511 -61.89478 Alpha occ. eigenvalues -- -61.89478 -61.89414 -56.41443 -56.41443 -56.41407 Alpha occ. eigenvalues -- -56.41136 -56.41127 -56.41127 -56.41107 -56.41107 Alpha occ. eigenvalues -- -56.41103 -8.60651 -8.60651 -8.60632 -6.67606 Alpha occ. eigenvalues -- -6.55913 -6.55913 -6.55911 -6.54803 -6.54802 Alpha occ. eigenvalues -- -6.54802 -6.54776 -6.54776 -6.54775 -4.83804 Alpha occ. eigenvalues -- -4.83804 -4.83370 -2.67502 -2.67500 -2.67500 Alpha occ. eigenvalues -- -2.67194 -2.67193 -2.67193 -2.67172 -2.67172 Alpha occ. eigenvalues -- -2.67172 -2.66286 -2.66286 -2.66286 -2.66286 Alpha occ. eigenvalues -- -2.66286 -2.66286 -0.83969 -0.78297 -0.78297 Alpha occ. eigenvalues -- -0.60455 -0.42589 -0.42589 -0.38335 -0.33187 Alpha occ. eigenvalues -- -0.33187 -0.30594 -0.30594 -0.29670 -0.28057 Alpha virt. eigenvalues -- -0.08851 -0.06937 -0.06937 0.17937 0.20180 Alpha virt. eigenvalues -- 0.20180 0.27560 0.28137 0.28137 0.30325 Alpha virt. eigenvalues -- 0.30325 0.32769 0.41569 0.41569 0.42310 Alpha virt. eigenvalues -- 0.43417 0.44486 0.44613 0.44613 0.45851 Alpha virt. eigenvalues -- 0.46042 0.46042 0.48574 0.49048 0.49048 Alpha virt. eigenvalues -- 0.50041 0.50041 0.60486 0.60486 0.61021 Alpha virt. eigenvalues -- 0.64463 0.71544 0.71544 0.77699 0.78628 Alpha virt. eigenvalues -- 0.78628 0.96059 1.07050 1.07050 1.55231 Alpha virt. eigenvalues -- 1.59092 1.59092 3.31820 8.59429 8.62569 Alpha virt. eigenvalues -- 8.62569 72.89566 73.71262 73.71262 Condensed to atoms (all electrons): 1 2 3 4 1 P 13.909498 0.169829 0.169829 0.169829 2 Br 0.169829 35.104193 -0.040175 -0.040175 3 Br 0.169829 -0.040175 35.104193 -0.040175 4 Br 0.169829 -0.040175 -0.040175 35.104193 Mulliken charges: 1 1 P 0.581014 2 Br -0.193671 3 Br -0.193671 4 Br -0.193671 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.581014 2 Br -0.193671 3 Br -0.193671 4 Br -0.193671 Electronic spatial extent (au): = 1722.0123 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.5563 Tot= 0.5563 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.8534 YY= -66.8534 ZZ= -66.6618 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0639 YY= -0.0639 ZZ= 0.1277 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 4.4749 ZZZ= -13.2755 XYY= 0.0000 XXY= -4.4749 XXZ= -7.8691 XZZ= -0.0000 YZZ= 0.0000 YYZ= -7.8691 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.6055 YYYY= -712.6055 ZZZZ= -144.3325 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -7.8945 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -237.5352 XXZZ= -144.7124 YYZZ= -144.7124 XXYZ= 7.8945 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.265293506167D+02 E-N=-2.106402342636D+04 KE= 8.008358613424D+03 Symmetry A' KE= 5.044043186401D+03 Symmetry A" KE= 2.964315427023D+03 B after Tr= -0.030875 0.053477 -0.021832 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: P Br,1,B1 Br,1,B2,2,A1 Br,1,B3,2,A2,3,D1,0 Variables: B1=2.25291086 B2=2.25291086 B3=2.25291086 A1=101.69170623 A2=101.69170623 D1=104.72306945 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\Br3P1\CESCHWARZ\16-Jun-2020 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\PBr3\\0,1\P,-0.09492 64694,0.1644174679,-0.0671231502\Br,0.0417158882,-0.0722540378,2.16915 11672\Br,2.059000629,-0.0722540378,-0.6837202725\Br,-0.9669264823,-1.8 192738701,-0.6837202725\\Version=ES64L-G16RevC.01\State=1-A1\HF=-8056. 5405004\RMSD=3.628e-09\RMSF=4.391e-06\Dipole=-0.1031725,0.1786999,-0.0 729539\Quadrupole=-0.0158259,0.0474777,-0.0316518,-0.0548225,0.0223812 ,-0.0387654\PG=C03V [C3(P1),3SGV(Br1)]\\@ The archive entry for this job was punched. I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 0 minutes 41.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:05:56 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-13362/485837/Gau-15755.chk" ---- PBr3 ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). P,0,-0.0949264694,0.1644174679,-0.0671231502 Br,0,0.0417158882,-0.0722540378,2.1691511672 Br,0,2.059000629,-0.0722540378,-0.6837202725 Br,0,-0.9669264823,-1.8192738701,-0.6837202725 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2529 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.2529 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.2529 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 101.6917 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 101.6917 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 101.6917 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -104.7231 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 15 0 -0.094926 0.164417 -0.067123 2 35 0 0.041716 -0.072254 2.169151 3 35 0 2.059001 -0.072254 -0.683720 4 35 0 -0.966926 -1.819274 -0.683720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 Br 2.252911 0.000000 3 Br 2.252911 3.494040 0.000000 4 Br 2.252911 3.494040 3.494040 0.000000 Stoichiometry Br3P Framework group C3V[C3(P),3SGV(Br)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 -0.000000 0.877695 2 35 0 -0.000000 2.017285 -0.125385 3 35 0 -1.747020 -1.008642 -0.125385 4 35 0 1.747020 -1.008642 -0.125385 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9923222 0.9923222 0.5245460 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 66 symmetry adapted basis functions of A' symmetry. There are 43 symmetry adapted basis functions of A" symmetry. 109 basis functions, 301 primitive gaussians, 109 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 926.5293506167 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= 109 RedAO= T EigKep= 7.38D-04 NBF= 66 43 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 66 43 Initial guess from the checkpoint file: "/scratch/webmo-13362/485837/Gau-15755.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 (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Keep R1 ints in memory in symmetry-blocked form, NReq=27000700. 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) = -8056.54050038 A.U. after 1 cycles NFock= 1 Conv=0.54D-09 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 60 NBE= 60 NFC= 0 NFV= 0 NROrb= 109 NOA= 60 NOB= 60 NVA= 49 NVB= 49 **** Warning!!: The largest alpha MO coefficient is 0.16134266D+02 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=27002717. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.27D-14 1.11D-08 XBig12= 1.24D+02 5.99D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.27D-14 1.11D-08 XBig12= 1.80D+01 1.82D+00. 9 vectors produced by pass 2 Test12= 3.27D-14 1.11D-08 XBig12= 1.84D+00 6.82D-01. 9 vectors produced by pass 3 Test12= 3.27D-14 1.11D-08 XBig12= 5.32D-02 7.32D-02. 9 vectors produced by pass 4 Test12= 3.27D-14 1.11D-08 XBig12= 1.57D-03 1.55D-02. 9 vectors produced by pass 5 Test12= 3.27D-14 1.11D-08 XBig12= 1.42D-05 1.42D-03. 8 vectors produced by pass 6 Test12= 3.27D-14 1.11D-08 XBig12= 2.79D-07 1.16D-04. 4 vectors produced by pass 7 Test12= 3.27D-14 1.11D-08 XBig12= 1.24D-09 1.26D-05. 3 vectors produced by pass 8 Test12= 3.27D-14 1.11D-08 XBig12= 3.06D-12 5.97D-07. 1 vectors produced by pass 9 Test12= 3.27D-14 1.11D-08 XBig12= 7.47D-15 3.34D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 70 with 9 vectors. Isotropic polarizability for W= 0.000000 75.64 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 (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.93159-482.93159-482.93152 -77.21511 -61.89478 Alpha occ. eigenvalues -- -61.89478 -61.89414 -56.41443 -56.41443 -56.41407 Alpha occ. eigenvalues -- -56.41136 -56.41127 -56.41127 -56.41107 -56.41107 Alpha occ. eigenvalues -- -56.41103 -8.60651 -8.60651 -8.60632 -6.67606 Alpha occ. eigenvalues -- -6.55913 -6.55913 -6.55911 -6.54803 -6.54802 Alpha occ. eigenvalues -- -6.54802 -6.54776 -6.54776 -6.54775 -4.83804 Alpha occ. eigenvalues -- -4.83804 -4.83370 -2.67502 -2.67500 -2.67500 Alpha occ. eigenvalues -- -2.67194 -2.67193 -2.67193 -2.67172 -2.67172 Alpha occ. eigenvalues -- -2.67172 -2.66286 -2.66286 -2.66286 -2.66286 Alpha occ. eigenvalues -- -2.66286 -2.66286 -0.83969 -0.78297 -0.78297 Alpha occ. eigenvalues -- -0.60455 -0.42589 -0.42589 -0.38335 -0.33187 Alpha occ. eigenvalues -- -0.33187 -0.30594 -0.30594 -0.29670 -0.28057 Alpha virt. eigenvalues -- -0.08851 -0.06937 -0.06937 0.17937 0.20180 Alpha virt. eigenvalues -- 0.20180 0.27560 0.28137 0.28137 0.30325 Alpha virt. eigenvalues -- 0.30325 0.32769 0.41569 0.41569 0.42310 Alpha virt. eigenvalues -- 0.43417 0.44486 0.44613 0.44613 0.45851 Alpha virt. eigenvalues -- 0.46042 0.46042 0.48574 0.49048 0.49048 Alpha virt. eigenvalues -- 0.50041 0.50041 0.60486 0.60486 0.61021 Alpha virt. eigenvalues -- 0.64463 0.71544 0.71544 0.77699 0.78628 Alpha virt. eigenvalues -- 0.78628 0.96059 1.07050 1.07050 1.55231 Alpha virt. eigenvalues -- 1.59092 1.59092 3.31820 8.59429 8.62569 Alpha virt. eigenvalues -- 8.62569 72.89566 73.71262 73.71262 Condensed to atoms (all electrons): 1 2 3 4 1 P 13.909498 0.169829 0.169829 0.169829 2 Br 0.169829 35.104193 -0.040175 -0.040175 3 Br 0.169829 -0.040175 35.104193 -0.040175 4 Br 0.169829 -0.040175 -0.040175 35.104193 Mulliken charges: 1 1 P 0.581014 2 Br -0.193671 3 Br -0.193671 4 Br -0.193671 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.581014 2 Br -0.193671 3 Br -0.193671 4 Br -0.193671 APT charges: 1 1 P 1.279443 2 Br -0.426479 3 Br -0.426481 4 Br -0.426481 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 1.279443 2 Br -0.426479 3 Br -0.426481 4 Br -0.426481 Electronic spatial extent (au): = 1722.0123 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5563 Tot= 0.5563 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.8534 YY= -66.8534 ZZ= -66.6618 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0639 YY= -0.0639 ZZ= 0.1277 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.4749 ZZZ= -13.2756 XYY= 0.0000 XXY= -4.4749 XXZ= -7.8691 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.8691 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.6055 YYYY= -712.6055 ZZZZ= -144.3325 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -7.8945 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -237.5352 XXZZ= -144.7124 YYZZ= -144.7124 XXYZ= 7.8945 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.265293506167D+02 E-N=-2.106402342657D+04 KE= 8.008358613348D+03 Symmetry A' KE= 5.044043186314D+03 Symmetry A" KE= 2.964315427034D+03 Exact polarizability: 87.414 -0.000 87.415 -0.000 -0.000 52.100 Approx polarizability: 158.259 -0.000 158.259 0.000 -0.000 96.788 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 --- -0.1197 -0.0776 0.0150 0.1877 0.2430 1.3919 Low frequencies --- 102.2466 102.2472 152.1096 Diagonal vibrational polarizability: 17.8075494 17.8076317 2.7622538 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 E E A1 Frequencies -- 102.2466 102.2472 152.1096 Red. masses -- 72.3195 72.3196 64.4355 Frc consts -- 0.4455 0.4455 0.8784 IR Inten -- 0.0096 0.0096 0.1705 Atom AN X Y Z X Y Z X Y Z 1 15 -0.37 0.00 -0.00 0.00 0.37 -0.00 -0.00 -0.00 -0.55 2 35 0.58 0.00 0.00 -0.00 0.48 0.05 -0.00 0.48 0.07 3 35 -0.22 -0.46 0.04 0.46 -0.31 -0.02 -0.41 -0.24 0.07 4 35 -0.22 0.46 -0.04 -0.46 -0.32 -0.02 0.41 -0.24 0.07 4 5 6 A1 E E Frequencies -- 389.5400 396.8367 396.8382 Red. masses -- 36.8078 35.8148 35.8148 Frc consts -- 3.2907 3.3230 3.3231 IR Inten -- 14.4570 104.0622 104.0635 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 0.94 0.95 -0.01 0.00 0.01 0.95 -0.00 2 35 0.00 0.16 -0.12 -0.02 0.00 -0.00 -0.00 -0.23 0.12 3 35 -0.14 -0.08 -0.12 -0.18 -0.09 -0.11 -0.09 -0.07 -0.06 4 35 0.14 -0.08 -0.12 -0.18 0.09 0.11 0.09 -0.07 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Molecular mass: 267.72877 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1818.704937 1818.704937 3440.577269 X -0.374694 0.927149 0.000000 Y 0.927149 0.374694 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04762 0.04762 0.02517 Rotational constants (GHZ): 0.99232 0.99232 0.52455 Zero-point vibrational energy 9210.2 (Joules/Mol) 2.20128 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 147.11 147.11 218.85 560.46 570.96 (Kelvin) 570.96 Zero-point correction= 0.003508 (Hartree/Particle) Thermal correction to Energy= 0.009385 Thermal correction to Enthalpy= 0.010330 Thermal correction to Gibbs Free Energy= -0.029438 Sum of electronic and zero-point Energies= -8056.536992 Sum of electronic and thermal Energies= -8056.531115 Sum of electronic and thermal Enthalpies= -8056.530171 Sum of electronic and thermal Free Energies= -8056.569939 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.889 16.203 83.699 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.654 Rotational 0.889 2.981 28.627 Vibrational 4.112 10.241 12.418 Vibration 1 0.604 1.947 3.411 Vibration 2 0.604 1.947 3.411 Vibration 3 0.619 1.900 2.646 Vibration 4 0.757 1.493 1.002 Vibration 5 0.763 1.477 0.974 Vibration 6 0.763 1.477 0.974 Q Log10(Q) Ln(Q) Total Bot 0.347269D+14 13.540666 31.178535 Total V=0 0.142632D+16 15.154216 34.893871 Vib (Bot) 0.501034D+00 -0.300133 -0.691082 Vib (Bot) 1 0.200630D+01 0.302396 0.696293 Vib (Bot) 2 0.200629D+01 0.302393 0.696286 Vib (Bot) 3 0.133223D+01 0.124578 0.286852 Vib (Bot) 4 0.461031D+00 -0.336270 -0.774291 Vib (Bot) 5 0.450180D+00 -0.346614 -0.798108 Vib (Bot) 6 0.450177D+00 -0.346616 -0.798113 Vib (V=0) 0.205787D+02 1.313417 3.024254 Vib (V=0) 1 0.256767D+01 0.409539 0.942997 Vib (V=0) 2 0.256765D+01 0.409536 0.942992 Vib (V=0) 3 0.192296D+01 0.283971 0.653868 Vib (V=0) 4 0.118011D+01 0.071922 0.165607 Vib (V=0) 5 0.117280D+01 0.069224 0.159395 Vib (V=0) 6 0.117280D+01 0.069224 0.159394 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.172185D+09 8.235996 18.964083 Rotational 0.402534D+06 5.604802 12.905534 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000202 -0.000000350 0.000000143 2 35 -0.000001531 0.000002651 0.000008230 3 35 0.000007249 0.000002651 -0.000004187 4 35 -0.000005921 -0.000004952 -0.000004187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008230 RMS 0.000004392 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011411 RMS 0.000008898 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 0.12619 R2 0.01366 0.12619 R3 0.01366 0.01366 0.12619 A1 0.00417 0.00417 -0.00345 0.05233 A2 0.00882 -0.00325 0.00995 -0.02327 0.19046 A3 -0.00325 0.00882 0.00995 -0.02327 0.01753 D1 -0.00590 -0.00590 -0.00169 -0.04277 -0.03125 A3 D1 A3 0.19046 D1 -0.03125 0.06193 ITU= 0 Eigenvalues --- 0.09534 0.11021 0.11503 0.15185 0.17525 Eigenvalues --- 0.22606 Angle between quadratic step and forces= 17.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.35D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.25738 0.00001 0.00000 0.00005 0.00005 4.25743 R2 4.25738 0.00001 0.00000 0.00005 0.00005 4.25743 R3 4.25738 0.00001 0.00000 0.00005 0.00005 4.25743 A1 1.77486 0.00000 0.00000 0.00005 0.00005 1.77490 A2 1.77486 0.00001 0.00000 0.00005 0.00005 1.77490 A3 1.77486 0.00001 0.00000 0.00005 0.00005 1.77490 D1 -1.82776 -0.00001 0.00000 -0.00007 -0.00007 -1.82784 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000095 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.491893D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2529 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2529 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2529 -DE/DX = 0.0 ! ! A1 A(2,1,3) 101.6917 -DE/DX = 0.0 ! ! A2 A(2,1,4) 101.6917 -DE/DX = 0.0 ! ! A3 A(3,1,4) 101.6917 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -104.7231 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.218862D+00 0.556291D+00 0.185559D+01 x -0.103172D+00 -0.262238D+00 -0.874732D+00 y 0.178700D+00 0.454210D+00 0.151508D+01 z -0.729539D-01 -0.185430D+00 -0.618529D+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 0.756432D+02 0.112092D+02 0.124719D+02 aniso 0.353143D+02 0.523304D+01 0.582255D+01 xx 0.795667D+02 0.117906D+02 0.131188D+02 yx 0.135923D+02 0.201418D+01 0.224108D+01 yy 0.638716D+02 0.946479D+01 0.105310D+02 zx -0.554908D+01 -0.822288D+00 -0.914919D+00 zy 0.961128D+01 0.142424D+01 0.158469D+01 zz 0.834914D+02 0.123722D+02 0.137659D+02 ---------------------------------------------------------------------- Dipole orientation: 15 0.00000000 0.00000000 0.38053311 35 -1.90605784 -3.30138902 -1.51501351 35 3.81211568 -0.00000000 -1.51501351 35 -1.90605784 3.30138902 -1.51501351 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.218862D+00 0.556291D+00 0.185559D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.218862D+00 0.556291D+00 0.185559D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.756432D+02 0.112092D+02 0.124719D+02 aniso 0.353143D+02 0.523304D+01 0.582255D+01 xx 0.874144D+02 0.129535D+02 0.144127D+02 yx 0.384938D-03 0.570420D-04 0.634678D-04 yy 0.874149D+02 0.129536D+02 0.144128D+02 zx 0.134415D-03 0.199182D-04 0.221620D-04 zy 0.232814D-03 0.344994D-04 0.383858D-04 zz 0.521003D+02 0.772048D+01 0.859019D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\Br3P1\CESCHWARZ\16-Jun-2020 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\PBr3\\0,1\P,-0.0949264694,0.1644174679,-0.0671231502\Br,0.04171588 82,-0.0722540378,2.1691511672\Br,2.059000629,-0.0722540378,-0.68372027 25\Br,-0.9669264823,-1.8192738701,-0.6837202725\\Version=ES64L-G16RevC .01\State=1-A1\HF=-8056.5405004\RMSD=5.366e-10\RMSF=4.392e-06\ZeroPoin t=0.003508\Thermal=0.0093854\ETot=-8056.531115\HTot=-8056.5301708\GTot =-8056.5699387\Dipole=-0.1031724,0.1786999,-0.0729539\DipoleDeriv=1.39 08957,0.3860934,-0.1576267,0.3860934,0.9450735,0.2730174,-0.1576239,0. 2730125,1.5023601,-0.0995083,-0.0157171,-0.0901226,-0.0157171,-0.08135 98,0.1560969,0.062675,-0.1085563,-1.0985689,-0.9961893,-0.1075864,0.37 97009,0.1419295,-0.08136,-0.0668526,0.226903,0.0213665,-0.2018923,-0.2 951963,-0.262789,-0.1319544,-0.5123049,-0.7823529,-0.362257,-0.1319555 ,-0.1858205,-0.2018923\Polar=79.5666815,13.5923487,63.8715892,-5.54907 58,9.6112813,83.4914225\Quadrupole=-0.0158258,0.0474775,-0.0316516,-0. 0548223,0.0223811,-0.0387652\PG=C03V [C3(P1),3SGV(Br1)]\NImag=0\\0.142 26226,0.00339702,0.13833970,-0.00138662,0.00240168,0.14324496,-0.01301 006,0.00365306,-0.01228249,0.01180029,0.00365306,-0.01722825,0.0212739 0,0.00028811,0.01146761,-0.01254669,0.02173151,-0.11104523,0.00554730, -0.00960821,0.12521681,-0.10795457,0.02170593,0.02102123,0.00081466,-0 .00178641,0.01218491,0.11610166,0.02127484,-0.01722821,-0.00364724,-0. 00239689,0.00267055,-0.00104734,-0.00896267,0.01146761,0.02128577,-0.0 0379958,-0.01609983,0.01016097,-0.00191070,-0.00708580,-0.03132880,0.0 0347436,0.02091543,-0.02129858,-0.02875601,-0.00735201,0.00039515,-0.0 0215469,-0.00518543,-0.00896083,-0.00991534,-0.00011793,0.02986423,-0. 02832493,-0.10388419,-0.02002853,-0.00154421,0.00309006,-0.01107611,-0 .01095740,0.00309006,0.00223615,0.04082653,0.09770503,-0.00735235,-0.0 2033380,-0.01609983,-0.00342577,-0.00975501,-0.00708580,-0.00187759,0. 00122021,0.00227018,0.01265551,0.02886872,0.02091543\\-0.00000020,0.00 000035,-0.00000014,0.00000153,-0.00000265,-0.00000823,-0.00000725,-0.0 0000265,0.00000419,0.00000592,0.00000495,0.00000419\\\@ The archive entry for this job was punched. YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST. Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:06:44 2020.