Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567386/Gau-7643.inp" -scrdir="/scratch/webmo-5066/567386/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7644. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ------------------------------------------- #N M062X/cc-pVTZ OPT FREQ Geom=Connectivity ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ------- H4B(-1) ------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 B H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.12 B2 1.12 B3 1.12 B4 1.12 A1 109.47122 A2 109.47122 A3 109.47122 D1 120. D2 -120. 3 tetrahedral angles replaced. 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 ! ! R4 R(1,5) 1.12 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(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 24 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 1.055946 0.000000 -0.373333 4 1 0 -0.527973 -0.914476 -0.373333 5 1 0 -0.527973 0.914476 -0.373333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.120000 0.000000 3 H 1.120000 1.828952 0.000000 4 H 1.120000 1.828952 1.828952 0.000000 5 H 1.120000 1.828952 1.828952 1.828952 0.000000 Stoichiometry BH4(1-) Framework group TD[O(B),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 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 0.646632 0.646632 0.646632 3 1 0 -0.646632 -0.646632 0.646632 4 1 0 -0.646632 0.646632 -0.646632 5 1 0 0.646632 -0.646632 -0.646632 --------------------------------------------------------------------- Rotational constants (GHZ): 149.9088509 149.9088509 149.9088509 Standard basis: CC-pVTZ (5D, 7F) There are 26 symmetry adapted cartesian basis functions of A symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 23 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted cartesian basis functions of B3 symmetry. There are 23 symmetry adapted basis functions of A symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of B3 symmetry. 86 basis functions, 120 primitive gaussians, 95 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.1855940970 Hartrees. NAtoms= 5 NActive= 5 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= 86 RedAO= T EigKep= 1.38D-03 NBF= 23 21 21 21 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 23 21 21 21 ExpMin= 7.70D-02 ExpMax= 5.47D+03 ExpMxC= 1.87D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=9032504. 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(RM062X) = -27.2163117662 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 1.9903 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.66559 -0.34367 -0.11205 -0.11205 -0.11205 Alpha virt. eigenvalues -- 0.35094 0.35268 0.35268 0.35268 0.43620 Alpha virt. eigenvalues -- 0.43620 0.43620 0.61459 0.64862 0.64862 Alpha virt. eigenvalues -- 0.70409 0.70409 0.70409 0.90932 0.98990 Alpha virt. eigenvalues -- 0.98990 0.98990 1.14366 1.14366 1.14366 Alpha virt. eigenvalues -- 1.25447 1.25447 1.25447 1.51386 1.51386 Alpha virt. eigenvalues -- 1.55608 1.55608 1.55608 1.81964 1.81964 Alpha virt. eigenvalues -- 1.81964 1.87444 2.03791 2.21868 2.21868 Alpha virt. eigenvalues -- 2.28814 2.28814 2.28814 2.39683 2.39683 Alpha virt. eigenvalues -- 2.39683 2.85439 2.85439 2.85439 3.25718 Alpha virt. eigenvalues -- 3.25718 3.25718 3.54487 3.55770 3.55770 Alpha virt. eigenvalues -- 3.56459 3.56459 3.56459 4.07396 4.07396 Alpha virt. eigenvalues -- 4.07396 4.26071 4.26071 4.26071 4.35920 Alpha virt. eigenvalues -- 4.35920 4.35920 4.37375 4.37375 4.39491 Alpha virt. eigenvalues -- 4.60963 4.60963 4.60963 4.78715 4.78715 Alpha virt. eigenvalues -- 4.78715 5.16232 5.16232 5.16232 5.23395 Alpha virt. eigenvalues -- 5.23395 5.26594 5.58703 5.58703 5.58703 Alpha virt. eigenvalues -- 13.92011 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 3.907209 0.417256 0.417256 0.417256 0.417256 2 H 0.417256 0.806608 -0.039308 -0.039308 -0.039308 3 H 0.417256 -0.039308 0.806608 -0.039308 -0.039308 4 H 0.417256 -0.039308 -0.039308 0.806608 -0.039308 5 H 0.417256 -0.039308 -0.039308 -0.039308 0.806608 Mulliken charges: 1 1 B -0.576234 2 H -0.105942 3 H -0.105942 4 H -0.105942 5 H -0.105942 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -1.000000 Electronic spatial extent (au): = 50.0740 Charge= -1.0000 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= -14.4169 YY= -14.4169 ZZ= -14.4169 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -1.3432 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -35.4890 YYYY= -35.4890 ZZZZ= -35.4890 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.1430 XXZZ= -12.1430 YYZZ= -12.1430 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.118559409699D+01 E-N=-8.731356609765D+01 KE= 2.748248025280D+01 Symmetry A KE= 2.335779222188D+01 Symmetry B1 KE= 1.374896010307D+00 Symmetry B2 KE= 1.374896010307D+00 Symmetry B3 KE= 1.374896010307D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000000000 0.057198104 3 1 0.053926890 0.000000000 -0.019066035 4 1 -0.026963445 -0.046702056 -0.019066035 5 1 -0.026963445 0.046702056 -0.019066035 ------------------------------------------------------------------- Cartesian Forces: Max 0.057198104 RMS 0.029536974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057198104 RMS 0.030573673 Search for a local minimum. Step number 1 out of a maximum of 24 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 R4 A1 R1 0.31564 R2 0.00000 0.31564 R3 0.00000 0.00000 0.31564 R4 0.00000 0.00000 0.00000 0.31564 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00367 D2 0.00000 0.00367 D3 0.00000 0.00000 0.00367 D4 0.00000 0.00000 0.00000 0.00367 ITU= 0 Eigenvalues --- 0.05177 0.05805 0.08705 0.16000 0.16000 Eigenvalues --- 0.31564 0.31564 0.31564 0.31564 RFO step: Lambda=-3.70997959D-02 EMin= 5.17735333D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.925 Iteration 1 RMS(Cart)= 0.08017837 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.32D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11649 0.05720 0.00000 0.15000 0.15000 2.26649 R2 2.11649 0.05720 0.00000 0.15000 0.15000 2.26649 R3 2.11649 0.05720 0.00000 0.15000 0.15000 2.26649 R4 2.11649 0.05720 0.00000 0.15000 0.15000 2.26649 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.057198 0.000450 NO RMS Force 0.030574 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.080178 0.001200 NO Predicted change in Energy=-2.011516D-02 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 1.199377 3 1 0 1.130783 0.000000 -0.399792 4 1 0 -0.565392 -0.979287 -0.399792 5 1 0 -0.565392 0.979287 -0.399792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.199377 0.000000 3 H 1.199377 1.958574 0.000000 4 H 1.199377 1.958574 1.958574 0.000000 5 H 1.199377 1.958574 1.958574 1.958574 0.000000 Stoichiometry BH4(1-) Framework group TD[O(B),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 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 0.692460 0.692460 0.692460 3 1 0 -0.692460 -0.692460 0.692460 4 1 0 -0.692460 0.692460 -0.692460 5 1 0 0.692460 -0.692460 -0.692460 --------------------------------------------------------------------- Rotational constants (GHZ): 130.7230557 130.7230557 130.7230557 Standard basis: CC-pVTZ (5D, 7F) There are 26 symmetry adapted cartesian basis functions of A symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 23 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted cartesian basis functions of B3 symmetry. There are 23 symmetry adapted basis functions of A symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of B3 symmetry. 86 basis functions, 120 primitive gaussians, 95 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 10.4453143275 Hartrees. NAtoms= 5 NActive= 5 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= 86 RedAO= T EigKep= 1.78D-03 NBF= 23 21 21 21 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 23 21 21 21 Initial guess from the checkpoint file: "/scratch/webmo-5066/567386/Gau-7644.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) (T2) (T2) (T2) Virtual (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) ExpMin= 7.70D-02 ExpMax= 5.47D+03 ExpMxC= 1.87D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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=9032308. 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(RM062X) = -27.2368617157 A.U. after 11 cycles NFock= 11 Conv=0.49D-09 -V/T= 2.0033 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 0.013920670 3 1 0.013124534 0.000000000 -0.004640223 4 1 -0.006562267 -0.011366179 -0.004640223 5 1 -0.006562267 0.011366179 -0.004640223 ------------------------------------------------------------------- Cartesian Forces: Max 0.013920670 RMS 0.007188603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013920670 RMS 0.007440911 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.05D-02 DEPred=-2.01D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.02D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.30886 R2 -0.00678 0.30886 R3 -0.00678 -0.00678 0.30886 R4 -0.00678 -0.00678 -0.00678 0.30886 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00367 D2 0.00000 0.00367 D3 0.00000 0.00000 0.00367 D4 0.00000 0.00000 0.00000 0.00367 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05177 0.05805 0.08705 0.16000 0.16000 Eigenvalues --- 0.28852 0.31564 0.31564 0.31564 RFO step: Lambda= 0.00000000D+00 EMin= 5.17735333D-02 Quartic linear search produced a step of 0.42564. Iteration 1 RMS(Cart)= 0.03412676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.55D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26649 0.01392 0.06385 0.00000 0.06385 2.33034 R2 2.26649 0.01392 0.06385 0.00000 0.06385 2.33034 R3 2.26649 0.01392 0.06385 0.00000 0.06385 2.33034 R4 2.26649 0.01392 0.06385 0.00000 0.06385 2.33034 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.013921 0.000450 NO RMS Force 0.007441 0.000300 NO Maximum Displacement 0.063845 0.001800 NO RMS Displacement 0.034127 0.001200 NO Predicted change in Energy=-1.202965D-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 1.233162 3 1 0 1.162636 0.000000 -0.411054 4 1 0 -0.581318 -1.006873 -0.411054 5 1 0 -0.581318 1.006873 -0.411054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.233162 0.000000 3 H 1.233162 2.013745 0.000000 4 H 1.233162 2.013745 2.013745 0.000000 5 H 1.233162 2.013745 2.013745 2.013745 0.000000 Stoichiometry BH4(1-) Framework group TD[O(B),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 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 0.711966 0.711966 0.711966 3 1 0 -0.711966 -0.711966 0.711966 4 1 0 -0.711966 0.711966 -0.711966 5 1 0 0.711966 -0.711966 -0.711966 --------------------------------------------------------------------- Rotational constants (GHZ): 123.6582246 123.6582246 123.6582246 Standard basis: CC-pVTZ (5D, 7F) There are 26 symmetry adapted cartesian basis functions of A symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 23 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted cartesian basis functions of B3 symmetry. There are 23 symmetry adapted basis functions of A symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of B3 symmetry. 86 basis functions, 120 primitive gaussians, 95 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 10.1591394436 Hartrees. NAtoms= 5 NActive= 5 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= 86 RedAO= T EigKep= 2.01D-03 NBF= 23 21 21 21 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 23 21 21 21 Initial guess from the checkpoint file: "/scratch/webmo-5066/567386/Gau-7644.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) (T2) (T2) (T2) Virtual (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T1) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T1) (T2) (T2) ExpMin= 7.70D-02 ExpMax= 5.47D+03 ExpMxC= 1.87D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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=9032308. 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(RM062X) = -27.2385417972 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0080 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 -0.000351318 3 1 -0.000331226 0.000000000 0.000117106 4 1 0.000165613 0.000286850 0.000117106 5 1 0.000165613 -0.000286850 0.000117106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351318 RMS 0.000181420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000351318 RMS 0.000187787 Search for a local minimum. Step number 3 out of a maximum of 24 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= -1.68D-03 DEPred=-1.20D-03 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 8.4853D-01 3.8307D-01 Trust test= 1.40D+00 RLast= 1.28D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.29261 R2 -0.02302 0.29261 R3 -0.02302 -0.02302 0.29261 R4 -0.02302 -0.02302 -0.02302 0.29261 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00367 D2 0.00000 0.00367 D3 0.00000 0.00000 0.00367 D4 0.00000 0.00000 0.00000 0.00367 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05177 0.05805 0.08705 0.16000 0.16000 Eigenvalues --- 0.22354 0.31564 0.31564 0.31564 RFO step: Lambda= 0.00000000D+00 EMin= 5.17735333D-02 Quartic linear search produced a step of -0.02685. Iteration 1 RMS(Cart)= 0.00091621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.12D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33034 -0.00035 -0.00171 0.00000 -0.00171 2.32862 R2 2.33034 -0.00035 -0.00171 0.00000 -0.00171 2.32862 R3 2.33034 -0.00035 -0.00171 0.00000 -0.00171 2.32862 R4 2.33034 -0.00035 -0.00171 0.00000 -0.00171 2.32862 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000188 0.000300 YES Maximum Displacement 0.001714 0.001800 YES RMS Displacement 0.000916 0.001200 YES Predicted change in Energy=-1.095196D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2332 -DE/DX = -0.0004 ! ! R2 R(1,3) 1.2332 -DE/DX = -0.0004 ! ! R3 R(1,4) 1.2332 -DE/DX = -0.0004 ! ! R4 R(1,5) 1.2332 -DE/DX = -0.0004 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -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 1.233162 3 1 0 1.162636 0.000000 -0.411054 4 1 0 -0.581318 -1.006873 -0.411054 5 1 0 -0.581318 1.006873 -0.411054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.233162 0.000000 3 H 1.233162 2.013745 0.000000 4 H 1.233162 2.013745 2.013745 0.000000 5 H 1.233162 2.013745 2.013745 2.013745 0.000000 Stoichiometry BH4(1-) Framework group TD[O(B),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 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 0.711966 0.711966 0.711966 3 1 0 -0.711966 -0.711966 0.711966 4 1 0 -0.711966 0.711966 -0.711966 5 1 0 0.711966 -0.711966 -0.711966 --------------------------------------------------------------------- Rotational constants (GHZ): 123.6582246 123.6582246 123.6582246 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.72330 -0.32830 -0.11214 -0.11214 -0.11214 Alpha virt. eigenvalues -- 0.33169 0.34611 0.34611 0.34611 0.42651 Alpha virt. eigenvalues -- 0.42651 0.42651 0.61844 0.64432 0.64432 Alpha virt. eigenvalues -- 0.67519 0.67519 0.67519 0.80041 0.95636 Alpha virt. eigenvalues -- 0.95636 0.95636 1.08647 1.08647 1.08647 Alpha virt. eigenvalues -- 1.21905 1.21905 1.21905 1.52887 1.52887 Alpha virt. eigenvalues -- 1.52887 1.54004 1.54004 1.76363 1.76363 Alpha virt. eigenvalues -- 1.76363 1.77426 1.98497 2.09572 2.09572 Alpha virt. eigenvalues -- 2.25998 2.25998 2.25998 2.36990 2.36990 Alpha virt. eigenvalues -- 2.36990 2.81763 2.81763 2.81763 3.03648 Alpha virt. eigenvalues -- 3.03648 3.03648 3.31810 3.47083 3.47083 Alpha virt. eigenvalues -- 3.47083 3.48983 3.48983 3.89093 3.89093 Alpha virt. eigenvalues -- 3.89093 4.10712 4.10712 4.10712 4.16221 Alpha virt. eigenvalues -- 4.16221 4.16221 4.26437 4.28088 4.28088 Alpha virt. eigenvalues -- 4.41058 4.41058 4.41058 4.66637 4.66637 Alpha virt. eigenvalues -- 4.66637 4.82594 4.82594 4.87108 4.95797 Alpha virt. eigenvalues -- 4.95797 4.95797 5.19496 5.19496 5.19496 Alpha virt. eigenvalues -- 11.92865 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 3.813052 0.407344 0.407344 0.407344 0.407344 2 H 0.407344 0.843359 -0.037104 -0.037104 -0.037104 3 H 0.407344 -0.037104 0.843359 -0.037104 -0.037104 4 H 0.407344 -0.037104 -0.037104 0.843359 -0.037104 5 H 0.407344 -0.037104 -0.037104 -0.037104 0.843359 Mulliken charges: 1 1 B -0.442430 2 H -0.139392 3 H -0.139392 4 H -0.139392 5 H -0.139392 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -1.000000 Electronic spatial extent (au): = 55.8294 Charge= -1.0000 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= -15.2919 YY= -15.2919 ZZ= -15.2919 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -1.6299 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -41.1838 YYYY= -41.1838 ZZZZ= -41.1838 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -14.1568 XXZZ= -14.1568 YYZZ= -14.1568 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.015913944363D+01 E-N=-8.481064777830D+01 KE= 2.702121762418D+01 Symmetry A KE= 2.323291532571D+01 Symmetry B1 KE= 1.262767432823D+00 Symmetry B2 KE= 1.262767432823D+00 Symmetry B3 KE= 1.262767432823D+00 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 H,1,B4,2,A3,3,D2,0 Variables: B1=1.23316207 B2=1.23316207 B3=1.23316207 B4=1.23316207 A1=109.47122063 A2=109.47122063 A3=109.47122063 D1=120. D2=-120. 1\1\GINC-COMPUTE-0-45\FOpt\RM062X\CC-pVTZ\B1H4(1-)\ZDANOVSKAIA\25-May- 2016\0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\H4B(-1)\\-1,1\B,0 .,0.,0.\H,0.,0.,1.2331620663\H,1.1626363459,0.,-0.4110540221\H,-0.5813 181729,-1.0068726109,-0.4110540221\H,-0.5813181729,1.0068726109,-0.411 0540221\\Version=EM64L-G09RevD.01\State=1-A1\HF=-27.2385418\RMSD=4.453 e-09\RMSF=1.814e-04\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [O(B1),4C3(H1)]\\@ E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 0 hours 0 minutes 31.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 11:31:51 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-5066/567386/Gau-7644.chk" ------- H4B(-1) ------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. B,0,0.,0.,0. H,0,0.,0.,1.2331620663 H,0,1.1626363459,0.,-0.4110540221 H,0,-0.5813181729,-1.0068726109,-0.4110540221 H,0,-0.5813181729,1.0068726109,-0.4110540221 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2332 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.2332 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.2332 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.2332 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -120.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 120.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -120.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 120.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 1.233162 3 1 0 1.162636 0.000000 -0.411054 4 1 0 -0.581318 -1.006873 -0.411054 5 1 0 -0.581318 1.006873 -0.411054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.233162 0.000000 3 H 1.233162 2.013745 0.000000 4 H 1.233162 2.013745 2.013745 0.000000 5 H 1.233162 2.013745 2.013745 2.013745 0.000000 Stoichiometry BH4(1-) Framework group TD[O(B),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 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 0.711966 0.711966 0.711966 3 1 0 -0.711966 -0.711966 0.711966 4 1 0 -0.711966 0.711966 -0.711966 5 1 0 0.711966 -0.711966 -0.711966 --------------------------------------------------------------------- Rotational constants (GHZ): 123.6582246 123.6582246 123.6582246 Standard basis: CC-pVTZ (5D, 7F) There are 26 symmetry adapted cartesian basis functions of A symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 23 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted cartesian basis functions of B3 symmetry. There are 23 symmetry adapted basis functions of A symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of B3 symmetry. 86 basis functions, 120 primitive gaussians, 95 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 10.1591394436 Hartrees. NAtoms= 5 NActive= 5 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= 86 RedAO= T EigKep= 2.01D-03 NBF= 23 21 21 21 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 23 21 21 21 Initial guess from the checkpoint file: "/scratch/webmo-5066/567386/Gau-7644.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) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=9032308. 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(RM062X) = -27.2385417972 A.U. after 1 cycles NFock= 1 Conv=0.40D-09 -V/T= 2.0080 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 86 NBasis= 86 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 86 NOA= 5 NOB= 5 NVA= 81 NVB= 81 **** Warning!!: The largest alpha MO coefficient is 0.15821399D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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=11111 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=9000741. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 4.50D-15 1.11D-08 XBig12= 1.40D+01 1.85D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 4.50D-15 1.11D-08 XBig12= 4.41D-01 2.65D-01. 9 vectors produced by pass 2 Test12= 4.50D-15 1.11D-08 XBig12= 1.90D-03 1.68D-02. 9 vectors produced by pass 3 Test12= 4.50D-15 1.11D-08 XBig12= 3.17D-05 2.11D-03. 9 vectors produced by pass 4 Test12= 4.50D-15 1.11D-08 XBig12= 1.52D-07 1.11D-04. 9 vectors produced by pass 5 Test12= 4.50D-15 1.11D-08 XBig12= 5.98D-10 9.98D-06. 6 vectors produced by pass 6 Test12= 4.50D-15 1.11D-08 XBig12= 4.31D-12 9.93D-07. 3 vectors produced by pass 7 Test12= 4.50D-15 1.11D-08 XBig12= 1.55D-14 4.41D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 63 with 9 vectors. Isotropic polarizability for W= 0.000000 29.80 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) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.72330 -0.32830 -0.11214 -0.11214 -0.11214 Alpha virt. eigenvalues -- 0.33169 0.34611 0.34611 0.34611 0.42651 Alpha virt. eigenvalues -- 0.42651 0.42651 0.61844 0.64432 0.64432 Alpha virt. eigenvalues -- 0.67519 0.67519 0.67519 0.80041 0.95636 Alpha virt. eigenvalues -- 0.95636 0.95636 1.08647 1.08647 1.08647 Alpha virt. eigenvalues -- 1.21905 1.21905 1.21905 1.52887 1.52887 Alpha virt. eigenvalues -- 1.52887 1.54004 1.54004 1.76363 1.76363 Alpha virt. eigenvalues -- 1.76363 1.77426 1.98497 2.09572 2.09572 Alpha virt. eigenvalues -- 2.25998 2.25998 2.25998 2.36990 2.36990 Alpha virt. eigenvalues -- 2.36990 2.81763 2.81763 2.81763 3.03648 Alpha virt. eigenvalues -- 3.03648 3.03648 3.31810 3.47083 3.47083 Alpha virt. eigenvalues -- 3.47083 3.48983 3.48983 3.89093 3.89093 Alpha virt. eigenvalues -- 3.89093 4.10712 4.10712 4.10712 4.16221 Alpha virt. eigenvalues -- 4.16221 4.16221 4.26437 4.28088 4.28088 Alpha virt. eigenvalues -- 4.41058 4.41058 4.41058 4.66637 4.66637 Alpha virt. eigenvalues -- 4.66637 4.82594 4.82594 4.87108 4.95797 Alpha virt. eigenvalues -- 4.95797 4.95797 5.19496 5.19496 5.19496 Alpha virt. eigenvalues -- 11.92865 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 3.813052 0.407344 0.407344 0.407344 0.407344 2 H 0.407344 0.843359 -0.037104 -0.037104 -0.037104 3 H 0.407344 -0.037104 0.843359 -0.037104 -0.037104 4 H 0.407344 -0.037104 -0.037104 0.843359 -0.037104 5 H 0.407344 -0.037104 -0.037104 -0.037104 0.843359 Mulliken charges: 1 1 B -0.442430 2 H -0.139393 3 H -0.139393 4 H -0.139393 5 H -0.139393 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -1.000000 APT charges: 1 1 B 0.296006 2 H -0.324001 3 H -0.324001 4 H -0.324001 5 H -0.324001 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B -1.000000 Electronic spatial extent (au): = 55.8294 Charge= -1.0000 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= -15.2919 YY= -15.2919 ZZ= -15.2919 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -1.6299 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -41.1838 YYYY= -41.1838 ZZZZ= -41.1838 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -14.1568 XXZZ= -14.1568 YYZZ= -14.1568 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.015913944363D+01 E-N=-8.481064778821D+01 KE= 2.702121763282D+01 Symmetry A KE= 2.323291533186D+01 Symmetry B1 KE= 1.262767433654D+00 Symmetry B2 KE= 1.262767433654D+00 Symmetry B3 KE= 1.262767433654D+00 Exact polarizability: 29.801 0.000 29.801 0.000 0.000 29.801 Approx polarizability: 29.923 0.000 29.923 0.000 0.000 29.923 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 --- -0.0006 0.0002 0.0007 53.5354 53.5354 53.5355 Low frequencies --- 1087.5734 1087.5734 1087.5734 Diagonal vibrational polarizability: 3.5655151 3.5655150 3.5655150 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 T2 T2 T2 Frequencies -- 1087.5734 1087.5734 1087.5734 Red. masses -- 1.1950 1.1950 1.1950 Frc consts -- 0.8328 0.8328 0.8328 IR Inten -- 39.1049 39.1049 39.1049 Atom AN X Y Z X Y Z X Y Z 1 5 0.06 0.07 0.10 -0.08 -0.06 0.09 -0.09 0.10 -0.01 2 1 0.11 0.09 -0.05 0.27 0.19 -0.49 0.40 -0.45 0.05 3 1 -0.23 -0.25 -0.49 -0.05 -0.12 -0.02 0.44 -0.41 0.01 4 1 -0.13 -0.46 -0.28 0.47 0.14 -0.29 0.06 -0.10 -0.29 5 1 -0.46 -0.13 -0.26 0.16 0.46 -0.23 0.10 -0.14 0.35 4 5 6 E E T2 Frequencies -- 1214.0368 1214.0368 2295.4847 Red. masses -- 1.0078 1.0078 1.1037 Frc consts -- 0.8752 0.8752 3.4264 IR Inten -- 0.0000 0.0000 523.9267 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.04 2 1 0.02 -0.36 0.34 0.41 -0.19 -0.22 0.12 0.09 0.13 3 1 -0.02 0.36 0.34 -0.41 0.19 -0.22 0.38 0.35 -0.36 4 1 -0.02 -0.36 -0.34 -0.41 -0.19 0.22 -0.41 0.39 -0.40 5 1 0.02 0.36 -0.34 0.41 0.19 0.22 -0.15 0.13 0.17 7 8 9 T2 T2 A1 Frequencies -- 2295.4847 2295.4847 2312.6168 Red. masses -- 1.1037 1.1037 1.0078 Frc consts -- 3.4264 3.4264 3.1757 IR Inten -- 523.9267 523.9267 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.04 0.09 0.10 0.01 0.00 0.00 0.00 0.00 2 1 -0.39 -0.38 -0.36 -0.28 -0.31 -0.31 -0.29 -0.29 -0.29 3 1 0.14 0.16 -0.12 -0.29 -0.32 0.32 0.29 0.29 -0.29 4 1 -0.13 0.14 -0.10 -0.24 0.27 -0.27 0.29 -0.29 0.29 5 1 0.40 -0.39 -0.38 -0.25 0.28 0.28 -0.29 0.29 0.29 ------------------- - 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 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 15.04061 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 14.59459 14.59459 14.59459 X 0.50111 0.85756 0.11608 Y 0.85889 -0.50926 0.05449 Z -0.10585 -0.07240 0.99174 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 5.93465 5.93465 5.93465 Rotational constants (GHZ): 123.65822 123.65822 123.65822 Zero-point vibrational energy 89061.2 (Joules/Mol) 21.28613 (Kcal/Mol) Vibrational temperatures: 1564.77 1564.77 1564.77 1746.73 1746.73 (Kelvin) 3302.69 3302.69 3302.69 3327.34 Zero-point correction= 0.033922 (Hartree/Particle) Thermal correction to Energy= 0.036865 Thermal correction to Enthalpy= 0.037809 Thermal correction to Gibbs Free Energy= 0.016332 Sum of electronic and zero-point Energies= -27.204620 Sum of electronic and thermal Energies= -27.201677 Sum of electronic and thermal Enthalpies= -27.200733 Sum of electronic and thermal Free Energies= -27.222210 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.133 7.241 45.203 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.071 Rotational 0.889 2.981 10.855 Vibrational 21.356 1.279 0.276 Q Log10(Q) Ln(Q) Total Bot 0.307511D-07 -7.512140 -17.297341 Total V=0 0.123221D+09 8.090683 18.629486 Vib (Bot) 0.255008D-15 -15.593446 -35.905237 Vib (V=0) 0.102183D+01 0.009377 0.021591 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.229273D+07 6.360353 14.645254 Rotational 0.525960D+02 1.720953 3.962641 ***** 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 -0.000351318 3 1 -0.000331226 0.000000000 0.000117106 4 1 0.000165613 0.000286850 0.000117106 5 1 0.000165613 -0.000286850 0.000117106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351318 RMS 0.000181420 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000351318 RMS 0.000187787 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 R4 A1 R1 0.18728 R2 0.00557 0.18728 R3 0.00557 0.00557 0.18728 R4 0.00557 0.00557 0.00557 0.18728 A1 0.00161 0.00161 -0.00101 -0.00220 0.01523 A2 0.00252 -0.00065 0.00280 -0.00467 -0.00651 A3 0.00492 -0.00395 -0.00437 0.00340 -0.01000 A4 -0.00065 0.00252 0.00280 -0.00467 -0.00651 A5 -0.00395 0.00492 -0.00437 0.00340 -0.01000 A6 -0.00444 -0.00444 0.00415 0.00474 0.01778 D1 -0.00311 -0.00311 -0.00220 0.00842 -0.01068 D2 0.00256 0.00256 -0.00659 0.00146 0.00640 D3 -0.00337 0.00593 -0.00329 0.00073 0.00320 D4 -0.00593 0.00337 0.00329 -0.00073 -0.00320 A2 A3 A4 A5 A6 A2 0.02896 A3 -0.01745 0.05656 A4 -0.00115 0.01826 0.02896 A5 0.01826 -0.02700 -0.01745 0.05656 A6 -0.02210 -0.02037 -0.02210 -0.02037 0.06716 D1 -0.00906 0.01175 -0.00906 0.01175 0.00530 D2 -0.00748 0.00586 -0.00748 0.00586 -0.00317 D3 -0.01124 -0.00079 0.00377 0.00665 -0.00158 D4 -0.00377 -0.00665 0.01124 0.00079 0.00158 D1 D2 D3 D4 D1 0.02418 D2 0.00131 0.01502 D3 0.00066 0.00751 0.01522 D4 -0.00066 -0.00751 0.00772 0.01522 ITU= 0 Eigenvalues --- 0.03037 0.03427 0.05218 0.10070 0.10093 Eigenvalues --- 0.18312 0.18313 0.18352 0.20398 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00092062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.39D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33034 -0.00035 0.00000 -0.00172 -0.00172 2.32862 R2 2.33034 -0.00035 0.00000 -0.00172 -0.00172 2.32862 R3 2.33034 -0.00035 0.00000 -0.00172 -0.00172 2.32862 R4 2.33034 -0.00035 0.00000 -0.00172 -0.00172 2.32862 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000188 0.000300 YES Maximum Displacement 0.001722 0.001800 YES RMS Displacement 0.000921 0.001200 YES Predicted change in Energy=-1.210170D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2332 -DE/DX = -0.0004 ! ! R2 R(1,3) 1.2332 -DE/DX = -0.0004 ! ! R3 R(1,4) 1.2332 -DE/DX = -0.0004 ! ! R4 R(1,5) 1.2332 -DE/DX = -0.0004 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-45\Freq\RM062X\CC-pVTZ\B1H4(1-)\ZDANOVSKAIA\25-May- 2016\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ Freq\\H4B(-1)\\-1,1\B,0.,0.,0.\H,0.,0.,1.2331620663\H,1.1626363459,0. ,-0.4110540221\H,-0.5813181729,-1.0068726109,-0.4110540221\H,-0.581318 1729,1.0068726109,-0.4110540221\\Version=EM64L-G09RevD.01\State=1-A1\H F=-27.2385418\RMSD=3.977e-10\RMSF=1.814e-04\ZeroPoint=0.0339216\Therma l=0.036865\Dipole=0.,0.,0.\DipoleDeriv=0.2960057,0.,0.,0.,0.2960057,0. ,0.,0.,0.2960057,-0.1577423,0.,0.,0.,-0.1577423,0.,0.,0.,-0.6565197,-0 .6011,0.,0.1567506,0.,-0.1577423,0.,0.1567506,0.,-0.213162,-0.2685817, -0.1919795,-0.0783753,-0.1919795,-0.4902606,-0.13575,-0.0783753,-0.135 75,-0.213162,-0.2685817,0.1919795,-0.0783753,0.1919795,-0.4902606,0.13 575,-0.0783753,0.13575,-0.213162\Polar=29.8012527,0.,29.8012527,0.,0., 29.8012527\PG=TD [O(B1),4C3(H1)]\NImag=0\\0.29481553,0.,0.29481553,0., 0.,0.29481553,-0.02854032,0.,0.,0.02811195,0.,-0.02854032,0.,0.,0.0281 1195,0.,0.,-0.16403100,0.,0.,0.18727774,-0.14897648,0.,0.04258061,0.00 033500,0.,0.00316488,0.16959265,0.,-0.02854032,0.,0.,-0.00004943,0.,0. ,0.02811195,0.04258061,0.,-0.04359484,0.01969989,0.,-0.00774891,-0.050 02098,0.,0.04579704,-0.05864936,-0.05215039,-0.02129031,0.00004668,0.0 0016646,-0.00158244,-0.01047559,-0.01602941,-0.00612976,0.06348213,-0. 05215039,-0.11886744,-0.03687589,0.00016646,0.00023890,-0.00274086,-0. 00252862,0.00023890,0.00107057,0.06126294,0.13422248,-0.02129031,-0.03 687589,-0.04359484,-0.00984995,-0.01706061,-0.00774891,0.00213774,0.00 584381,0.00277336,0.02501049,0.04331944,0.04579704,-0.05864936,0.05215 039,-0.02129031,0.00004668,-0.00016646,-0.00158244,-0.01047559,0.01602 941,-0.00612976,0.00559614,-0.00675039,0.00399202,0.06348213,0.0521503 9,-0.11886744,0.03687589,-0.00016646,0.00023890,0.00274086,0.00252862, 0.00023890,-0.00107057,0.00675039,-0.01583283,0.00477325,-0.06126294,0 .13422248,-0.02129031,0.03687589,-0.04359484,-0.00984995,0.01706061,-0 .00774891,0.00213774,-0.00584381,0.00277336,0.00399202,-0.00477325,0.0 0277336,0.02501049,-0.04331944,0.04579704\\0.,0.,0.,0.,0.,0.00035132,0 .00033123,0.,-0.00011711,-0.00016561,-0.00028685,-0.00011711,-0.000165 61,0.00028685,-0.00011711\\\@ I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 11:32:02 2016.