Entering Link 1 = C:\G03W\l1.exe PID= 1876. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 15-Mar-2011 ****************************************** %chk=H:\Comp Labs\Project 2\Mini Project\B2H6firstopttry.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------- # opt b3lyp/6-31g geom=connectivity ----------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- B2H6 Optimisation ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B H 1 B1 B 1 B2 2 A1 H 1 B3 3 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 H 3 B5 1 A4 2 D3 0 H 1 B6 3 A5 5 D4 0 H 1 B7 3 A6 7 D5 0 Variables: B1 1.34301 B2 2.23744 B3 1.34307 B4 1.34294 B5 1.343 B6 1.30713 B7 1.30704 A1 121.45033 A2 121.39022 A3 121.44919 A4 121.44986 A5 31.14896 A6 31.14071 D1 -179.8926 D2 0.30233 D3 -179.76991 D4 -89.81767 D5 -179.99742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.343 estimate D2E/DX2 ! ! R2 R(1,4) 1.3431 estimate D2E/DX2 ! ! R3 R(1,7) 1.3071 estimate D2E/DX2 ! ! R4 R(1,8) 1.307 estimate D2E/DX2 ! ! R5 R(3,5) 1.3429 estimate D2E/DX2 ! ! R6 R(3,6) 1.343 estimate D2E/DX2 ! ! R7 R(3,7) 1.3072 estimate D2E/DX2 ! ! R8 R(3,8) 1.3071 estimate D2E/DX2 ! ! A1 A(2,1,4) 117.1594 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.5808 estimate D2E/DX2 ! ! A3 A(2,1,8) 116.4662 estimate D2E/DX2 ! ! A4 A(4,1,7) 116.3604 estimate D2E/DX2 ! ! A5 A(4,1,8) 116.5859 estimate D2E/DX2 ! ! A6 A(7,1,8) 62.2897 estimate D2E/DX2 ! ! A7 A(5,3,6) 117.1009 estimate D2E/DX2 ! ! A8 A(5,3,7) 116.4313 estimate D2E/DX2 ! ! A9 A(5,3,8) 116.6147 estimate D2E/DX2 ! ! A10 A(6,3,7) 116.5761 estimate D2E/DX2 ! ! A11 A(6,3,8) 116.4685 estimate D2E/DX2 ! ! A12 A(7,3,8) 62.2866 estimate D2E/DX2 ! ! A13 A(1,7,3) 117.7039 estimate D2E/DX2 ! ! A14 A(1,8,3) 117.7198 estimate D2E/DX2 ! ! D1 D(2,1,7,3) -107.4621 estimate D2E/DX2 ! ! D2 D(4,1,7,3) 107.6936 estimate D2E/DX2 ! ! D3 D(8,1,7,3) 0.0015 estimate D2E/DX2 ! ! D4 D(2,1,8,3) 107.6429 estimate D2E/DX2 ! ! D5 D(4,1,8,3) -107.3377 estimate D2E/DX2 ! ! D6 D(7,1,8,3) -0.0015 estimate D2E/DX2 ! ! D7 D(5,3,7,1) 107.6957 estimate D2E/DX2 ! ! D8 D(6,3,7,1) -107.4686 estimate D2E/DX2 ! ! D9 D(8,3,7,1) -0.0015 estimate D2E/DX2 ! ! D10 D(5,3,8,1) -107.4063 estimate D2E/DX2 ! ! D11 D(6,3,8,1) 107.6383 estimate D2E/DX2 ! ! D12 D(7,3,8,1) 0.0015 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 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 1.343006 3 5 0 1.908742 0.000000 -1.167403 4 1 0 -1.194985 -0.002149 -0.613069 5 1 0 3.104229 -0.006045 -0.555638 6 1 0 1.908735 0.004601 -2.510399 7 1 0 0.953597 -0.676132 -0.584888 8 1 0 0.955071 0.675921 -0.582506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.343006 0.000000 3 B 2.237437 3.153641 0.000000 4 H 1.343074 2.292210 3.152842 0.000000 5 H 3.153571 3.638836 1.342938 4.299599 0.000000 6 H 3.153632 4.300235 1.343003 3.637717 2.291377 7 H 1.307133 2.254613 1.307203 2.251989 2.252796 8 H 1.307036 2.253138 1.307081 2.254652 2.254924 6 7 8 6 H 0.000000 7 H 2.254613 0.000000 8 H 2.253201 1.352057 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.118783 -0.000051 0.000296 2 1 0 -1.819512 -1.145757 0.002403 3 5 0 1.118654 -0.000057 0.000180 4 1 0 -1.818339 1.146444 -0.003889 5 1 0 1.819318 -1.145717 -0.003832 6 1 0 1.819372 1.145650 0.002674 7 1 0 -0.000141 0.000140 -0.675896 8 1 0 -0.000056 -0.000218 0.676161 --------------------------------------------------------------------- Rotational constants (GHZ): 81.3212453 12.0849721 10.9410831 Standard basis: 6-31G (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 28.5149587896 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1848505. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -53.1529882080 A.U. after 11 cycles Convg = 0.5458D-08 -V/T = 2.0155 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -6.82360 -6.82357 -0.68024 -0.46283 -0.40091 Alpha occ. eigenvalues -- -0.36118 -0.34473 -0.33369 Alpha virt. eigenvalues -- -0.06682 -0.02574 0.07787 0.10784 0.13871 Alpha virt. eigenvalues -- 0.15687 0.18526 0.23606 0.37251 0.38938 Alpha virt. eigenvalues -- 0.39597 0.44332 0.44742 0.62476 0.62491 Alpha virt. eigenvalues -- 0.67319 0.86781 0.87795 0.88659 0.89534 Alpha virt. eigenvalues -- 0.93323 1.14271 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.734919 0.384027 0.046651 0.384051 -0.005056 -0.005046 2 H 0.384027 0.662535 -0.005055 -0.020319 -0.000621 0.000322 3 B 0.046651 -0.005055 3.734811 -0.005065 0.384026 0.384032 4 H 0.384051 -0.020319 -0.005065 0.662586 0.000323 -0.000622 5 H -0.005056 -0.000621 0.384026 0.000323 0.662637 -0.020363 6 H -0.005046 0.000322 0.384032 -0.000622 -0.020363 0.662594 7 H 0.192719 -0.008732 0.192810 -0.008926 -0.008898 -0.008739 8 H 0.192703 -0.008888 0.192670 -0.008743 -0.008730 -0.008884 7 8 1 B 0.192719 0.192703 2 H -0.008732 -0.008888 3 B 0.192810 0.192670 4 H -0.008926 -0.008743 5 H -0.008898 -0.008730 6 H -0.008739 -0.008884 7 H 0.962027 -0.243892 8 H -0.243892 0.962375 Mulliken atomic charges: 1 1 B 0.075032 2 H -0.003271 3 B 0.075119 4 H -0.003285 5 H -0.003319 6 H -0.003295 7 H -0.068370 8 H -0.068612 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B -0.068506 2 H 0.000000 3 B 0.068506 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 153.7253 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.0006 Z= 0.0010 Tot= 0.0013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6874 YY= -18.0570 ZZ= -17.7094 XY= 0.0012 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1306 YY= -0.2391 ZZ= 0.1085 XY= 0.0012 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= 0.0001 ZZZ= 0.0005 XYY= -0.0020 XXY= -0.0016 XXZ= -0.0015 XZZ= 0.0004 YZZ= -0.0003 YYZ= -0.0020 XYZ= 0.0038 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -183.1218 YYYY= -52.5079 ZZZZ= -26.2255 XXXY= 0.0072 XXXZ= 0.0005 YYYX= 0.0009 YYYZ= -0.0003 ZZZX= -0.0002 ZZZY= -0.0003 XXYY= -37.9044 XXZZ= -34.4645 YYZZ= -13.7338 XXYZ= -0.0004 YYXZ= 0.0007 ZZXY= 0.0003 N-N= 2.851495878958D+01 E-N=-1.772964500616D+02 KE= 5.234326081012D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.025353183 -0.000188870 0.015402133 2 1 0.011943566 -0.000049942 -0.054132223 3 5 0.025353277 -0.000152426 -0.015504280 4 1 0.053608470 0.000220569 0.014112227 5 1 -0.053617804 0.000335031 -0.013990844 6 1 -0.011974059 -0.000214850 0.054119709 7 1 -0.000046764 -0.081673357 -0.000144278 8 1 0.000086496 0.081723845 0.000137555 ------------------------------------------------------------------- Cartesian Forces: Max 0.081723845 RMS 0.033789622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.054139651 RMS 0.026846378 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.04748 0.04749 0.04749 0.04750 Eigenvalues --- 0.09926 0.12134 0.12626 0.13276 0.16599 Eigenvalues --- 0.16602 0.16602 0.16605 0.17818 0.18248 Eigenvalues --- 0.18248 0.19175 0.214421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.08985060D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.06234239 RMS(Int)= 0.00121720 Iteration 2 RMS(Cart)= 0.00085072 RMS(Int)= 0.00038214 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00038214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53791 -0.05413 0.00000 -0.10873 -0.10873 2.42919 R2 2.53804 -0.05414 0.00000 -0.10875 -0.10875 2.42929 R3 2.47012 0.00097 0.00000 0.00183 0.00183 2.47195 R4 2.46994 0.00094 0.00000 0.00178 0.00178 2.47172 R5 2.53779 -0.05411 0.00000 -0.10866 -0.10866 2.42912 R6 2.53791 -0.05412 0.00000 -0.10870 -0.10870 2.42921 R7 2.47026 0.00093 0.00000 0.00176 0.00176 2.47202 R8 2.47003 0.00094 0.00000 0.00178 0.00178 2.47181 A1 2.04482 0.01602 0.00000 0.02745 0.02676 2.07158 A2 2.03472 -0.01419 0.00000 -0.02535 -0.02524 2.00948 A3 2.03272 -0.01420 0.00000 -0.02520 -0.02506 2.00766 A4 2.03087 -0.01415 0.00000 -0.02498 -0.02483 2.00604 A5 2.03481 -0.01415 0.00000 -0.02539 -0.02529 2.00952 A6 1.08716 0.05069 0.00000 0.09312 0.09345 1.18061 A7 2.04380 0.01608 0.00000 0.02757 0.02688 2.07068 A8 2.03211 -0.01420 0.00000 -0.02510 -0.02495 2.00716 A9 2.03531 -0.01420 0.00000 -0.02547 -0.02536 2.00995 A10 2.03464 -0.01420 0.00000 -0.02538 -0.02527 2.00937 A11 2.03276 -0.01421 0.00000 -0.02521 -0.02508 2.00768 A12 1.08711 0.05070 0.00000 0.09313 0.09346 1.18057 A13 2.05432 -0.05069 0.00000 -0.09312 -0.09345 1.96087 A14 2.05460 -0.05070 0.00000 -0.09313 -0.09346 1.96114 D1 -1.87557 -0.00696 0.00000 -0.01355 -0.01289 -1.88846 D2 1.87961 0.00670 0.00000 0.01262 0.01199 1.89160 D3 0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 D4 1.87872 0.00679 0.00000 0.01296 0.01231 1.89104 D5 -1.87340 -0.00706 0.00000 -0.01394 -0.01327 -1.88667 D6 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D7 1.87964 0.00672 0.00000 0.01269 0.01205 1.89169 D8 -1.87568 -0.00695 0.00000 -0.01355 -0.01288 -1.88856 D9 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D10 -1.87459 -0.00702 0.00000 -0.01381 -0.01314 -1.88774 D11 1.87864 0.00679 0.00000 0.01296 0.01231 1.89095 D12 0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 Item Value Threshold Converged? Maximum Force 0.054140 0.000450 NO RMS Force 0.026846 0.000300 NO Maximum Displacement 0.163388 0.001800 NO RMS Displacement 0.062769 0.001200 NO Predicted change in Energy=-3.887336D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.027307 -0.000121 -0.016735 2 1 0 0.044547 -0.000449 1.268620 3 5 0 1.881444 -0.000099 -1.150710 4 1 0 -1.108538 -0.001451 -0.618753 5 1 0 3.017768 -0.005235 -0.549801 6 1 0 1.864171 0.003983 -2.436068 7 1 0 0.953574 -0.728286 -0.585006 8 1 0 0.955115 0.727855 -0.582446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.285471 0.000000 3 B 2.173412 3.037655 0.000000 4 H 1.285524 2.211738 3.036935 0.000000 5 H 3.037604 3.485214 1.285438 4.126884 0.000000 6 H 3.037640 4.127441 1.285481 3.484202 2.211080 7 H 1.308101 2.189066 1.308136 2.186718 2.187450 8 H 1.307977 2.187694 1.308023 2.189034 2.189297 6 7 8 6 H 0.000000 7 H 2.189026 0.000000 8 H 2.187759 1.456144 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.086763 -0.000043 0.000230 2 1 0 -1.742692 -1.105570 0.001931 3 5 0 1.086649 -0.000051 0.000135 4 1 0 -1.741646 1.106162 -0.003059 5 1 0 1.742519 -1.105571 -0.003043 6 1 0 1.742552 1.105503 0.002189 7 1 0 -0.000110 0.000154 -0.727995 8 1 0 -0.000053 -0.000209 0.728149 --------------------------------------------------------------------- Rotational constants (GHZ): 84.2709771 12.8565294 11.7069349 Standard basis: 6-31G (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 29.2322237063 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1848496. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -53.1954498652 A.U. after 11 cycles Convg = 0.1948D-08 -V/T = 2.0128 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.009038356 -0.000147267 0.005435790 2 1 0.009968517 -0.000040927 -0.039675657 3 5 0.009039765 -0.000119123 -0.005526087 4 1 0.039844743 0.000166327 0.009269333 5 1 -0.039852696 0.000245230 -0.009169890 6 1 -0.009995689 -0.000158393 0.039668393 7 1 -0.000037269 -0.067148550 -0.000114728 8 1 0.000070985 0.067202703 0.000112846 ------------------------------------------------------------------- Cartesian Forces: Max 0.067202703 RMS 0.025772790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044700910 RMS 0.021726121 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.09D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41433. Iteration 1 RMS(Cart)= 0.08938615 RMS(Int)= 0.00264497 Iteration 2 RMS(Cart)= 0.00166846 RMS(Int)= 0.00124690 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00124690 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00124690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.42919 -0.03954 -0.15378 0.00000 -0.15378 2.27541 R2 2.42929 -0.03955 -0.15381 0.00000 -0.15381 2.27547 R3 2.47195 -0.00116 0.00259 0.00000 0.00259 2.47454 R4 2.47172 -0.00117 0.00252 0.00000 0.00252 2.47423 R5 2.42912 -0.03952 -0.15368 0.00000 -0.15368 2.27544 R6 2.42921 -0.03953 -0.15374 0.00000 -0.15374 2.27547 R7 2.47202 -0.00118 0.00249 0.00000 0.00249 2.47451 R8 2.47181 -0.00117 0.00252 0.00000 0.00252 2.47432 A1 2.07158 0.01339 0.03785 0.00000 0.03552 2.10710 A2 2.00948 -0.01231 -0.03570 0.00000 -0.03525 1.97423 A3 2.00766 -0.01230 -0.03544 0.00000 -0.03492 1.97274 A4 2.00604 -0.01224 -0.03512 0.00000 -0.03455 1.97149 A5 2.00952 -0.01228 -0.03577 0.00000 -0.03538 1.97414 A6 1.18061 0.04469 0.13217 0.00000 0.13317 1.31378 A7 2.07068 0.01344 0.03802 0.00000 0.03568 2.10636 A8 2.00716 -0.01229 -0.03529 0.00000 -0.03474 1.97242 A9 2.00995 -0.01233 -0.03587 0.00000 -0.03547 1.97448 A10 2.00937 -0.01232 -0.03574 0.00000 -0.03529 1.97408 A11 2.00768 -0.01230 -0.03547 0.00000 -0.03494 1.97274 A12 1.18057 0.04470 0.13218 0.00000 0.13320 1.31376 A13 1.96087 -0.04469 -0.13217 0.00000 -0.13318 1.82769 A14 1.96114 -0.04470 -0.13218 0.00000 -0.13319 1.82795 D1 -1.88846 -0.00545 -0.01823 0.00000 -0.01608 -1.90453 D2 1.89160 0.00524 0.01695 0.00000 0.01491 1.90651 D3 0.00003 0.00000 0.00001 0.00000 0.00001 0.00004 D4 1.89104 0.00530 0.01741 0.00000 0.01533 1.90636 D5 -1.88667 -0.00554 -0.01877 0.00000 -0.01659 -1.90325 D6 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00004 D7 1.89169 0.00525 0.01704 0.00000 0.01498 1.90667 D8 -1.88856 -0.00544 -0.01822 0.00000 -0.01606 -1.90463 D9 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00004 D10 -1.88774 -0.00550 -0.01859 0.00000 -0.01641 -1.90415 D11 1.89095 0.00530 0.01741 0.00000 0.01531 1.90626 D12 0.00003 0.00000 0.00001 0.00000 0.00001 0.00004 Item Value Threshold Converged? Maximum Force 0.044701 0.000450 NO RMS Force 0.021726 0.000300 NO Maximum Displacement 0.235410 0.001800 NO RMS Displacement 0.090201 0.001200 NO Predicted change in Energy=-4.394517D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.069787 -0.000278 -0.042758 2 1 0 0.107363 -0.001025 1.160752 3 5 0 1.838976 -0.000230 -1.124740 4 1 0 -0.983985 -0.000546 -0.625417 5 1 0 2.893194 -0.004164 -0.542935 6 1 0 1.801334 0.003160 -2.328272 7 1 0 0.953547 -0.799948 -0.585167 8 1 0 0.955173 0.799226 -0.582361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.204096 0.000000 3 B 2.073817 2.867395 0.000000 4 H 1.204129 2.093189 2.866782 0.000000 5 H 2.867372 3.265488 1.204112 3.878058 0.000000 6 H 2.867376 3.878510 1.204125 3.264618 2.092759 7 H 1.309470 2.098223 1.309455 2.096353 2.096971 8 H 1.309308 2.097052 1.309355 2.098053 2.098312 6 7 8 6 H 0.000000 7 H 2.098127 0.000000 8 H 2.097120 1.599177 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.036956 -0.000033 0.000144 2 1 0 -1.632816 -1.046359 0.001310 3 5 0 1.036861 -0.000041 0.000078 4 1 0 -1.631940 1.046828 -0.001971 5 1 0 1.632670 -1.046413 -0.002010 6 1 0 1.632676 1.046343 0.001555 7 1 0 -0.000064 0.000172 -0.799584 8 1 0 -0.000052 -0.000198 0.799592 --------------------------------------------------------------------- Rotational constants (GHZ): 88.6084629 14.1536437 13.0142500 Standard basis: 6-31G (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 30.3946129415 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1848496. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -53.2367800228 A.U. after 10 cycles Convg = 0.6392D-08 -V/T = 2.0078 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.017389186 -0.000087635 -0.010705932 2 1 0.007611971 -0.000044499 -0.009585771 3 5 -0.017377584 -0.000072125 0.010636731 4 1 0.011993841 0.000106487 -0.002367694 5 1 -0.012008089 0.000104829 0.002427358 6 1 -0.007634988 -0.000061891 0.009590611 7 1 -0.000025500 -0.046737810 -0.000073498 8 1 0.000051164 0.046792644 0.000078196 ------------------------------------------------------------------- Cartesian Forces: Max 0.046792644 RMS 0.015553400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034825628 RMS 0.013498283 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Eigenvalues --- 0.00230 0.06536 0.06537 0.06537 0.06537 Eigenvalues --- 0.08401 0.10468 0.11542 0.11798 0.12268 Eigenvalues --- 0.16600 0.16602 0.16604 0.17693 0.18241 Eigenvalues --- 0.18248 0.20642 0.240741000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.99521999D-02. Quartic linear search produced a step of 0.82342. Iteration 1 RMS(Cart)= 0.10964564 RMS(Int)= 0.01715922 Iteration 2 RMS(Cart)= 0.02019847 RMS(Int)= 0.00283072 Iteration 3 RMS(Cart)= 0.00017291 RMS(Int)= 0.00282024 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00282024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27541 -0.00934 -0.12662 0.06444 -0.06218 2.21323 R2 2.27547 -0.00935 -0.12665 0.06442 -0.06223 2.21324 R3 2.47454 -0.00290 0.00213 -0.02077 -0.01864 2.45590 R4 2.47423 -0.00290 0.00207 -0.02071 -0.01863 2.45560 R5 2.27544 -0.00934 -0.12655 0.06437 -0.06218 2.21327 R6 2.27547 -0.00935 -0.12659 0.06437 -0.06222 2.21325 R7 2.47451 -0.00291 0.00205 -0.02078 -0.01873 2.45578 R8 2.47432 -0.00290 0.00207 -0.02073 -0.01866 2.45567 A1 2.10710 0.00938 0.02925 0.03461 0.05824 2.16534 A2 1.97423 -0.00926 -0.02902 -0.03633 -0.06407 1.91016 A3 1.97274 -0.00922 -0.02876 -0.03579 -0.06309 1.90965 A4 1.97149 -0.00916 -0.02845 -0.03536 -0.06229 1.90920 A5 1.97414 -0.00924 -0.02913 -0.03625 -0.06423 1.90992 A6 1.31378 0.03482 0.10966 0.14009 0.25177 1.56555 A7 2.10636 0.00942 0.02938 0.03487 0.05862 2.16498 A8 1.97242 -0.00921 -0.02860 -0.03565 -0.06273 1.90969 A9 1.97448 -0.00928 -0.02920 -0.03641 -0.06441 1.91007 A10 1.97408 -0.00926 -0.02906 -0.03631 -0.06408 1.90999 A11 1.97274 -0.00922 -0.02877 -0.03581 -0.06312 1.90963 A12 1.31376 0.03482 0.10968 0.14010 0.25181 1.56557 A13 1.82769 -0.03481 -0.10966 -0.14005 -0.25174 1.57595 A14 1.82795 -0.03483 -0.10967 -0.14014 -0.25183 1.57612 D1 -1.90453 -0.00366 -0.01324 -0.01603 -0.02448 -1.92901 D2 1.90651 0.00352 0.01228 0.01500 0.02280 1.92931 D3 0.00004 0.00000 0.00001 0.00003 0.00003 0.00007 D4 1.90636 0.00355 0.01262 0.01510 0.02312 1.92949 D5 -1.90325 -0.00373 -0.01366 -0.01658 -0.02538 -1.92863 D6 -0.00004 0.00000 -0.00001 -0.00003 -0.00003 -0.00007 D7 1.90667 0.00352 0.01233 0.01493 0.02274 1.92941 D8 -1.90463 -0.00366 -0.01323 -0.01604 -0.02448 -1.92911 D9 -0.00004 0.00000 -0.00001 -0.00003 -0.00003 -0.00007 D10 -1.90415 -0.00370 -0.01351 -0.01625 -0.02491 -1.92905 D11 1.90626 0.00355 0.01261 0.01518 0.02319 1.92945 D12 0.00004 0.00000 0.00001 0.00003 0.00003 0.00007 Item Value Threshold Converged? Maximum Force 0.034826 0.000450 NO RMS Force 0.013498 0.000300 NO Maximum Displacement 0.272949 0.001800 NO RMS Displacement 0.129417 0.001200 NO Predicted change in Energy=-2.746725D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.168407 -0.000487 -0.103167 2 1 0 0.239211 -0.002140 1.065882 3 5 0 1.740397 -0.000405 -1.064435 4 1 0 -0.839705 0.000981 -0.699332 5 1 0 2.748755 -0.002686 -0.468666 6 1 0 1.669547 0.001981 -2.233489 7 1 0 0.953510 -0.917013 -0.585426 8 1 0 0.955267 0.915966 -0.582263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.171192 0.000000 3 B 1.842604 2.606111 0.000000 4 H 1.171198 2.068828 2.605807 0.000000 5 H 2.606107 2.941539 1.171210 3.595868 0.000000 6 H 2.606089 3.596071 1.171201 2.941085 2.068650 7 H 1.299608 2.018424 1.299543 2.017748 2.018052 8 H 1.299449 2.017929 1.299483 2.018124 2.018273 6 7 8 6 H 0.000000 7 H 2.018259 0.000000 8 H 2.017947 1.832983 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.921327 -0.000015 -0.000028 2 1 0 1.470810 -1.034306 -0.000294 3 5 0 -0.921277 -0.000026 -0.000002 4 1 0 1.470362 1.034522 0.000358 5 1 0 -1.470729 -1.034354 0.000424 6 1 0 -1.470722 1.034295 -0.000469 7 1 0 -0.000008 0.000160 0.916554 8 1 0 0.000036 -0.000112 -0.916428 --------------------------------------------------------------------- Rotational constants (GHZ): 84.1425103 17.3661315 15.9317373 Standard basis: 6-31G (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.9737717316 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1848496. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -53.2646774912 A.U. after 11 cycles Convg = 0.2846D-08 -V/T = 2.0041 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.014439314 -0.000030736 -0.008859950 2 1 -0.000168887 -0.000030316 0.007784494 3 5 -0.014418141 -0.000016852 0.008829856 4 1 -0.007017782 0.000035283 -0.003383341 5 1 0.006998045 0.000004810 0.003402703 6 1 0.000158811 -0.000001964 -0.007784154 7 1 -0.000013560 -0.017044487 -0.000017092 8 1 0.000022199 0.017084262 0.000027483 ------------------------------------------------------------------- Cartesian Forces: Max 0.017084262 RMS 0.007631420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009959788 RMS 0.004604279 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 1.02D+00 RLast= 5.60D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.06729 0.08590 0.08591 0.08591 Eigenvalues --- 0.08591 0.09498 0.10918 0.10924 0.11424 Eigenvalues --- 0.16600 0.16602 0.16604 0.17511 0.18248 Eigenvalues --- 0.18678 0.19943 0.261361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.16572215D-03. Quartic linear search produced a step of 0.19656. Iteration 1 RMS(Cart)= 0.02972003 RMS(Int)= 0.00097450 Iteration 2 RMS(Cart)= 0.00078101 RMS(Int)= 0.00049180 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00049180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21323 0.00776 -0.01222 0.04303 0.03081 2.24404 R2 2.21324 0.00776 -0.01223 0.04307 0.03083 2.24408 R3 2.45590 0.00299 -0.00366 0.02293 0.01926 2.47517 R4 2.45560 0.00301 -0.00366 0.02307 0.01941 2.47501 R5 2.21327 0.00776 -0.01222 0.04301 0.03078 2.24405 R6 2.21325 0.00776 -0.01223 0.04305 0.03082 2.24407 R7 2.45578 0.00299 -0.00368 0.02299 0.01931 2.47509 R8 2.45567 0.00300 -0.00367 0.02303 0.01936 2.47503 A1 2.16534 -0.00056 0.01145 -0.02200 -0.01188 2.15345 A2 1.91016 -0.00158 -0.01259 0.00073 -0.01197 1.89819 A3 1.90965 -0.00156 -0.01240 0.00094 -0.01151 1.89814 A4 1.90920 -0.00153 -0.01224 0.00109 -0.01121 1.89799 A5 1.90992 -0.00157 -0.01262 0.00091 -0.01185 1.89807 A6 1.56555 0.00995 0.04949 0.03643 0.08612 1.65167 A7 2.16498 -0.00053 0.01152 -0.02185 -0.01166 2.15332 A8 1.90969 -0.00156 -0.01233 0.00091 -0.01147 1.89823 A9 1.91007 -0.00158 -0.01266 0.00083 -0.01195 1.89813 A10 1.90999 -0.00158 -0.01260 0.00077 -0.01192 1.89807 A11 1.90963 -0.00155 -0.01241 0.00094 -0.01152 1.89811 A12 1.56557 0.00995 0.04950 0.03642 0.08613 1.65170 A13 1.57595 -0.00994 -0.04948 -0.03639 -0.08608 1.48987 A14 1.57612 -0.00996 -0.04950 -0.03647 -0.08617 1.48995 D1 -1.92901 -0.00187 -0.00481 -0.01465 -0.01869 -1.94770 D2 1.92931 0.00185 0.00448 0.01483 0.01862 1.94793 D3 0.00007 0.00000 0.00001 0.00011 0.00011 0.00018 D4 1.92949 0.00184 0.00455 0.01443 0.01826 1.94774 D5 -1.92863 -0.00189 -0.00499 -0.01503 -0.01923 -1.94787 D6 -0.00007 0.00000 -0.00001 -0.00011 -0.00011 -0.00018 D7 1.92941 0.00184 0.00447 0.01453 0.01829 1.94770 D8 -1.92911 -0.00187 -0.00481 -0.01486 -0.01890 -1.94800 D9 -0.00007 0.00000 -0.00001 -0.00011 -0.00011 -0.00018 D10 -1.92905 -0.00187 -0.00490 -0.01463 -0.01874 -1.94779 D11 1.92945 0.00184 0.00456 0.01469 0.01852 1.94797 D12 0.00007 0.00000 0.00001 0.00011 0.00011 0.00018 Item Value Threshold Converged? Maximum Force 0.009960 0.000450 NO RMS Force 0.004604 0.000300 NO Maximum Displacement 0.087577 0.001800 NO RMS Displacement 0.029959 0.001200 NO Predicted change in Energy=-2.833548D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.196872 -0.000528 -0.120643 2 1 0 0.261846 -0.002547 1.065072 3 5 0 1.711961 -0.000423 -1.047027 4 1 0 -0.828973 0.001416 -0.718831 5 1 0 2.737781 -0.002327 -0.448824 6 1 0 1.647168 0.001631 -2.232765 7 1 0 0.953455 -0.963336 -0.585576 8 1 0 0.955277 0.962310 -0.582304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.187496 0.000000 3 B 1.775861 2.561992 0.000000 4 H 1.187515 2.090984 2.562042 0.000000 5 H 2.562015 2.902091 1.187501 3.576961 0.000000 6 H 2.562113 3.576991 1.187508 2.902287 2.090908 7 H 1.309801 2.031275 1.309759 2.031146 2.031270 8 H 1.309720 2.031168 1.309730 2.031134 2.031172 6 7 8 6 H 0.000000 7 H 2.031165 0.000000 8 H 2.031167 1.925649 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.887940 0.000010 -0.000006 2 1 0 -1.451041 1.045507 0.000033 3 5 0 0.887920 0.000010 0.000006 4 1 0 -1.451100 -1.045477 -0.000045 5 1 0 1.451051 1.045496 0.000004 6 1 0 1.451187 -1.045412 -0.000069 7 1 0 0.000015 -0.000188 0.962863 8 1 0 -0.000011 -0.000024 -0.962787 --------------------------------------------------------------------- Rotational constants (GHZ): 80.5405636 18.2334711 16.7040935 Standard basis: 6-31G (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.0992085287 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1848496. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -53.2673436416 A.U. after 11 cycles Convg = 0.3064D-08 -V/T = 2.0052 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.001377977 -0.000012206 0.000827352 2 1 -0.001871380 -0.000000158 0.000152338 3 5 0.001381683 -0.000002998 -0.000847541 4 1 -0.000983776 -0.000000950 0.001602315 5 1 0.000985209 -0.000000930 -0.001592310 6 1 0.001865398 -0.000001443 -0.000148061 7 1 -0.000004545 -0.004211215 -0.000000373 8 1 0.000005388 0.004229901 0.000006279 ------------------------------------------------------------------- Cartesian Forces: Max 0.004229901 RMS 0.001512525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003239497 RMS 0.001326773 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 9.41D-01 RLast= 1.98D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.06088 0.08602 0.09318 0.09318 Eigenvalues --- 0.09318 0.09319 0.10313 0.10579 0.13330 Eigenvalues --- 0.16600 0.16602 0.16604 0.17441 0.18248 Eigenvalues --- 0.18957 0.19715 0.259451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.99293936D-04. Quartic linear search produced a step of 0.03733. Iteration 1 RMS(Cart)= 0.01157860 RMS(Int)= 0.00004534 Iteration 2 RMS(Cart)= 0.00004199 RMS(Int)= 0.00002315 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24404 0.00005 0.00115 0.00131 0.00246 2.24650 R2 2.24408 0.00004 0.00115 0.00127 0.00242 2.24649 R3 2.47517 0.00322 0.00072 0.01852 0.01924 2.49440 R4 2.47501 0.00324 0.00072 0.01860 0.01932 2.49434 R5 2.24405 0.00005 0.00115 0.00130 0.00245 2.24650 R6 2.24407 0.00005 0.00115 0.00129 0.00244 2.24650 R7 2.47509 0.00323 0.00072 0.01856 0.01928 2.49437 R8 2.47503 0.00324 0.00072 0.01859 0.01931 2.49434 A1 2.15345 -0.00204 -0.00044 -0.01941 -0.01987 2.13359 A2 1.89819 0.00073 -0.00045 0.00577 0.00528 1.90348 A3 1.89814 0.00073 -0.00043 0.00582 0.00535 1.90348 A4 1.89799 0.00073 -0.00042 0.00586 0.00540 1.90339 A5 1.89807 0.00073 -0.00044 0.00582 0.00534 1.90341 A6 1.65167 -0.00046 0.00322 0.00164 0.00483 1.65651 A7 2.15332 -0.00204 -0.00044 -0.01933 -0.01978 2.13355 A8 1.89823 0.00072 -0.00043 0.00578 0.00531 1.90354 A9 1.89813 0.00073 -0.00045 0.00581 0.00532 1.90345 A10 1.89807 0.00073 -0.00045 0.00578 0.00530 1.90337 A11 1.89811 0.00073 -0.00043 0.00580 0.00533 1.90344 A12 1.65170 -0.00046 0.00322 0.00163 0.00482 1.65652 A13 1.48987 0.00046 -0.00321 -0.00161 -0.00481 1.48506 A14 1.48995 0.00045 -0.00322 -0.00166 -0.00485 1.48509 D1 -1.94770 -0.00077 -0.00070 -0.00840 -0.00912 -1.95682 D2 1.94793 0.00077 0.00070 0.00803 0.00875 1.95668 D3 0.00018 0.00000 0.00000 -0.00020 -0.00019 -0.00002 D4 1.94774 0.00076 0.00068 0.00836 0.00907 1.95681 D5 -1.94787 -0.00077 -0.00072 -0.00806 -0.00880 -1.95667 D6 -0.00018 0.00000 0.00000 0.00020 0.00019 0.00002 D7 1.94770 0.00076 0.00068 0.00839 0.00910 1.95680 D8 -1.94800 -0.00076 -0.00071 -0.00799 -0.00871 -1.95672 D9 -0.00018 0.00000 0.00000 0.00020 0.00019 0.00002 D10 -1.94779 -0.00076 -0.00070 -0.00837 -0.00909 -1.95688 D11 1.94797 0.00076 0.00069 0.00797 0.00869 1.95666 D12 0.00018 0.00000 0.00000 -0.00020 -0.00019 -0.00002 Item Value Threshold Converged? Maximum Force 0.003239 0.000450 NO RMS Force 0.001327 0.000300 NO Maximum Displacement 0.029772 0.001800 NO RMS Displacement 0.011570 0.001200 NO Predicted change in Energy=-2.050845D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.192975 -0.000533 -0.118273 2 1 0 0.246092 -0.002585 1.069335 3 5 0 1.715880 -0.000414 -1.049410 4 1 0 -0.839805 0.001429 -0.706993 5 1 0 2.748771 -0.002309 -0.460874 6 1 0 1.662599 0.001590 -2.237011 7 1 0 0.953522 -0.972974 -0.585475 8 1 0 0.955355 0.971993 -0.582197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.188797 0.000000 3 B 1.785009 2.578636 0.000000 4 H 1.188794 2.081954 2.578523 0.000000 5 H 2.578657 2.933419 1.188799 3.597009 0.000000 6 H 2.578536 3.597004 1.188798 2.933083 2.081934 7 H 1.319981 2.044630 1.319962 2.044566 2.044661 8 H 1.319946 2.044607 1.319948 2.044546 2.044585 6 7 8 6 H 0.000000 7 H 2.044538 0.000000 8 H 2.044575 1.944971 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.892508 -0.000010 -0.000004 2 1 0 1.466699 -1.040944 0.000053 3 5 0 -0.892501 -0.000010 0.000002 4 1 0 1.466537 1.041009 -0.000052 5 1 0 -1.466720 -1.040930 -0.000017 6 1 0 -1.466546 1.041004 -0.000007 7 1 0 -0.000007 0.000030 0.972501 8 1 0 0.000002 -0.000071 -0.972470 --------------------------------------------------------------------- Rotational constants (GHZ): 80.5427878 17.9742844 16.5270328 Standard basis: 6-31G (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.9426409381 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1848496. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -53.2675792065 A.U. after 11 cycles Convg = 0.2857D-08 -V/T = 2.0058 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000348657 -0.000005590 -0.000216210 2 1 -0.000570480 0.000002331 -0.000531428 3 5 -0.000346994 -0.000001865 0.000206798 4 1 0.000207744 -0.000002134 0.000753168 5 1 -0.000214665 -0.000001306 -0.000748063 6 1 0.000573938 0.000000479 0.000529663 7 1 0.000000388 -0.000604365 0.000003871 8 1 0.000001413 0.000612449 0.000002202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000753168 RMS 0.000382198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000591955 RMS 0.000302570 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Trust test= 1.15D+00 RLast= 5.70D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.06000 0.06647 0.09383 0.09383 Eigenvalues --- 0.09383 0.09383 0.10225 0.10520 0.13482 Eigenvalues --- 0.16600 0.16602 0.16604 0.17440 0.18248 Eigenvalues --- 0.19687 0.20247 0.263451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.94662496D-05. Quartic linear search produced a step of 0.19688. Iteration 1 RMS(Cart)= 0.00318896 RMS(Int)= 0.00001180 Iteration 2 RMS(Cart)= 0.00000858 RMS(Int)= 0.00000917 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24650 -0.00056 0.00048 -0.00257 -0.00209 2.24441 R2 2.24649 -0.00055 0.00048 -0.00254 -0.00207 2.24443 R3 2.49440 0.00023 0.00379 -0.00081 0.00298 2.49738 R4 2.49434 0.00023 0.00380 -0.00078 0.00302 2.49736 R5 2.24650 -0.00056 0.00048 -0.00258 -0.00209 2.24441 R6 2.24650 -0.00055 0.00048 -0.00256 -0.00208 2.24442 R7 2.49437 0.00023 0.00380 -0.00080 0.00300 2.49737 R8 2.49434 0.00023 0.00380 -0.00078 0.00302 2.49736 A1 2.13359 -0.00059 -0.00391 -0.00440 -0.00831 2.12527 A2 1.90348 0.00014 0.00104 0.00070 0.00172 1.90520 A3 1.90348 0.00014 0.00105 0.00068 0.00172 1.90520 A4 1.90339 0.00015 0.00106 0.00073 0.00178 1.90517 A5 1.90341 0.00015 0.00105 0.00074 0.00178 1.90518 A6 1.65651 0.00022 0.00095 0.00354 0.00449 1.66100 A7 2.13355 -0.00059 -0.00389 -0.00438 -0.00828 2.12527 A8 1.90354 0.00014 0.00105 0.00065 0.00169 1.90523 A9 1.90345 0.00014 0.00105 0.00070 0.00173 1.90518 A10 1.90337 0.00015 0.00104 0.00075 0.00178 1.90516 A11 1.90344 0.00015 0.00105 0.00072 0.00176 1.90519 A12 1.65652 0.00021 0.00095 0.00354 0.00448 1.66100 A13 1.48506 -0.00021 -0.00095 -0.00353 -0.00447 1.48059 A14 1.48509 -0.00022 -0.00096 -0.00355 -0.00450 1.48060 D1 -1.95682 -0.00028 -0.00180 -0.00190 -0.00371 -1.96053 D2 1.95668 0.00028 0.00172 0.00286 0.00459 1.96127 D3 -0.00002 0.00000 -0.00004 0.00044 0.00040 0.00039 D4 1.95681 0.00028 0.00179 0.00192 0.00371 1.96052 D5 -1.95667 -0.00028 -0.00173 -0.00285 -0.00460 -1.96127 D6 0.00002 0.00000 0.00004 -0.00044 -0.00040 -0.00039 D7 1.95680 0.00028 0.00179 0.00191 0.00371 1.96051 D8 -1.95672 -0.00028 -0.00172 -0.00284 -0.00457 -1.96129 D9 0.00002 0.00000 0.00004 -0.00044 -0.00040 -0.00039 D10 -1.95688 -0.00027 -0.00179 -0.00187 -0.00367 -1.96055 D11 1.95666 0.00028 0.00171 0.00287 0.00459 1.96125 D12 -0.00002 0.00000 -0.00004 0.00044 0.00040 0.00039 Item Value Threshold Converged? Maximum Force 0.000592 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.008666 0.001800 NO RMS Displacement 0.003189 0.001200 NO Predicted change in Energy=-1.594550D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.193911 -0.000538 -0.118882 2 1 0 0.242455 -0.002575 1.067817 3 5 0 1.714922 -0.000411 -1.048861 4 1 0 -0.840556 0.001408 -0.702407 5 1 0 2.749074 -0.002327 -0.464791 6 1 0 1.667011 0.001595 -2.235591 7 1 0 0.953370 -0.976135 -0.585726 8 1 0 0.955201 0.975178 -0.582455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.187692 0.000000 3 B 1.782789 2.578466 0.000000 4 H 1.187699 2.075241 2.578857 0.000000 5 H 2.578471 2.938030 1.187691 3.597488 0.000000 6 H 2.578854 3.597482 1.187698 2.939140 2.075236 7 H 1.321557 2.046320 1.321549 2.046308 2.046333 8 H 1.321546 2.046315 1.321546 2.046304 2.046299 6 7 8 6 H 0.000000 7 H 2.046287 0.000000 8 H 2.046312 1.951316 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.891395 -0.000006 -0.000002 2 1 0 -1.469012 1.037767 0.000029 3 5 0 0.891394 -0.000006 0.000000 4 1 0 -1.469573 -1.037473 -0.000026 5 1 0 1.469019 1.037761 -0.000005 6 1 0 1.469567 -1.037475 0.000000 7 1 0 0.000004 -0.000288 0.975662 8 1 0 0.000001 -0.000235 -0.975654 --------------------------------------------------------------------- Rotational constants (GHZ): 80.7439989 17.9740048 16.5487426 Standard basis: 6-31G (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.9486801302 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1848496. SCF Done: E(RB+HF-LYP) = -53.2675957143 A.U. after 10 cycles Convg = 0.9616D-08 -V/T = 2.0058 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000220644 -0.000001994 -0.000131219 2 1 -0.000124534 0.000000669 0.000030296 3 5 -0.000217158 -0.000000734 0.000135396 4 1 -0.000075521 -0.000000339 0.000089285 5 1 0.000083950 -0.000001166 -0.000096368 6 1 0.000113993 0.000001114 -0.000027262 7 1 -0.000000209 0.000304307 0.000001297 8 1 -0.000001166 -0.000301857 -0.000001425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304307 RMS 0.000125050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000131626 RMS 0.000072821 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 1.04D+00 RLast= 2.09D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.05946 0.06111 0.09431 0.09431 Eigenvalues --- 0.09431 0.09431 0.10172 0.10486 0.13592 Eigenvalues --- 0.16600 0.16602 0.16604 0.17435 0.18248 Eigenvalues --- 0.19674 0.20970 0.260421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.39647886D-06. Quartic linear search produced a step of 0.02300. Iteration 1 RMS(Cart)= 0.00102339 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24441 0.00003 -0.00005 0.00009 0.00004 2.24445 R2 2.24443 0.00002 -0.00005 0.00007 0.00002 2.24445 R3 2.49738 -0.00012 0.00007 -0.00072 -0.00065 2.49673 R4 2.49736 -0.00012 0.00007 -0.00071 -0.00064 2.49672 R5 2.24441 0.00003 -0.00005 0.00009 0.00004 2.24446 R6 2.24442 0.00002 -0.00005 0.00007 0.00003 2.24445 R7 2.49737 -0.00012 0.00007 -0.00071 -0.00064 2.49672 R8 2.49736 -0.00012 0.00007 -0.00071 -0.00064 2.49672 A1 2.12527 -0.00013 -0.00019 -0.00122 -0.00141 2.12387 A2 1.90520 0.00007 0.00004 0.00056 0.00060 1.90580 A3 1.90520 0.00006 0.00004 0.00055 0.00059 1.90579 A4 1.90517 0.00006 0.00004 0.00048 0.00052 1.90570 A5 1.90518 0.00006 0.00004 0.00049 0.00053 1.90571 A6 1.66100 -0.00011 0.00010 -0.00074 -0.00064 1.66035 A7 2.12527 -0.00013 -0.00019 -0.00121 -0.00140 2.12386 A8 1.90523 0.00006 0.00004 0.00054 0.00058 1.90581 A9 1.90518 0.00007 0.00004 0.00057 0.00061 1.90579 A10 1.90516 0.00006 0.00004 0.00050 0.00054 1.90569 A11 1.90519 0.00006 0.00004 0.00048 0.00052 1.90571 A12 1.66100 -0.00011 0.00010 -0.00075 -0.00064 1.66036 A13 1.48059 0.00011 -0.00010 0.00075 0.00065 1.48123 A14 1.48060 0.00011 -0.00010 0.00074 0.00064 1.48124 D1 -1.96053 -0.00004 -0.00009 -0.00162 -0.00171 -1.96223 D2 1.96127 0.00003 0.00011 -0.00086 -0.00075 1.96052 D3 0.00039 0.00000 0.00001 -0.00119 -0.00119 -0.00080 D4 1.96052 0.00004 0.00009 0.00163 0.00172 1.96224 D5 -1.96127 -0.00003 -0.00011 0.00086 0.00076 -1.96051 D6 -0.00039 0.00000 -0.00001 0.00119 0.00119 0.00080 D7 1.96051 0.00004 0.00009 0.00163 0.00172 1.96223 D8 -1.96129 -0.00003 -0.00011 0.00087 0.00076 -1.96052 D9 -0.00039 0.00000 -0.00001 0.00119 0.00119 0.00080 D10 -1.96055 -0.00004 -0.00008 -0.00161 -0.00170 -1.96225 D11 1.96125 0.00003 0.00011 -0.00085 -0.00074 1.96051 D12 0.00039 0.00000 0.00001 -0.00119 -0.00119 -0.00080 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.003729 0.001800 NO RMS Displacement 0.001023 0.001200 YES Predicted change in Energy=-7.066254D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.193878 -0.000539 -0.118776 2 1 0 0.240482 -0.002563 1.068022 3 5 0 1.715031 -0.000410 -1.048845 4 1 0 -0.840466 0.001397 -0.702543 5 1 0 2.750154 -0.002341 -0.466451 6 1 0 1.666850 0.001608 -2.235577 7 1 0 0.953816 -0.975597 -0.584995 8 1 0 0.955643 0.974640 -0.581732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.187714 0.000000 3 B 1.782956 2.579811 0.000000 4 H 1.187710 2.074456 2.578855 0.000000 5 H 2.579812 2.941609 1.187715 3.598376 0.000000 6 H 2.578856 3.598376 1.187711 2.938847 2.074456 7 H 1.321213 2.046486 1.321209 2.046407 2.046487 8 H 1.321207 2.046477 1.321207 2.046412 2.046474 6 7 8 6 H 0.000000 7 H 2.046403 0.000000 8 H 2.046414 1.950241 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.891479 -0.000030 -0.000001 2 1 0 1.470804 -1.036875 0.000012 3 5 0 -0.891478 -0.000030 0.000000 4 1 0 1.469423 1.037580 -0.000009 5 1 0 -1.470805 -1.036875 0.000004 6 1 0 -1.469424 1.037581 -0.000007 7 1 0 -0.000002 -0.000538 0.975122 8 1 0 0.000000 -0.000572 -0.975118 --------------------------------------------------------------------- Rotational constants (GHZ): 80.8135521 17.9670415 16.5434665 Standard basis: 6-31G (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.9487803058 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1848496. SCF Done: E(RB+HF-LYP) = -53.2675965608 A.U. after 10 cycles Convg = 0.1354D-08 -V/T = 2.0058 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000135194 -0.000000965 -0.000102273 2 1 -0.000012781 -0.000000028 0.000014314 3 5 -0.000151957 -0.000000306 0.000072987 4 1 -0.000037239 0.000000203 0.000028989 5 1 0.000018339 -0.000000395 -0.000004919 6 1 0.000042776 0.000000368 -0.000019470 7 1 0.000003089 0.000118457 0.000005913 8 1 0.000002579 -0.000117334 0.000004458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151957 RMS 0.000061302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078876 RMS 0.000030530 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 Trust test= 1.20D+00 RLast= 5.42D-03 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00277 0.05300 0.05946 0.09417 0.09427 Eigenvalues --- 0.09427 0.09427 0.09500 0.10485 0.10966 Eigenvalues --- 0.16600 0.16603 0.16606 0.17435 0.18248 Eigenvalues --- 0.19676 0.21572 0.271281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.00464445D-07. Quartic linear search produced a step of 0.24701. Iteration 1 RMS(Cart)= 0.00222724 RMS(Int)= 0.00000323 Iteration 2 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24445 0.00001 0.00001 0.00003 0.00004 2.24449 R2 2.24445 0.00002 0.00001 0.00006 0.00006 2.24451 R3 2.49673 -0.00008 -0.00016 -0.00056 -0.00072 2.49601 R4 2.49672 -0.00008 -0.00016 -0.00055 -0.00071 2.49601 R5 2.24446 0.00001 0.00001 0.00003 0.00004 2.24449 R6 2.24445 0.00002 0.00001 0.00005 0.00006 2.24451 R7 2.49672 -0.00008 -0.00016 -0.00056 -0.00072 2.49601 R8 2.49672 -0.00008 -0.00016 -0.00055 -0.00071 2.49601 A1 2.12387 -0.00003 -0.00035 -0.00075 -0.00109 2.12277 A2 1.90580 0.00000 0.00015 0.00013 0.00028 1.90608 A3 1.90579 0.00000 0.00015 0.00012 0.00027 1.90606 A4 1.90570 0.00002 0.00013 0.00039 0.00052 1.90621 A5 1.90571 0.00002 0.00013 0.00038 0.00051 1.90622 A6 1.66035 0.00000 -0.00016 -0.00012 -0.00028 1.66008 A7 2.12386 -0.00003 -0.00035 -0.00074 -0.00109 2.12277 A8 1.90581 0.00000 0.00014 0.00012 0.00026 1.90607 A9 1.90579 0.00000 0.00015 0.00013 0.00028 1.90607 A10 1.90569 0.00002 0.00013 0.00039 0.00053 1.90622 A11 1.90571 0.00002 0.00013 0.00038 0.00051 1.90622 A12 1.66036 0.00000 -0.00016 -0.00012 -0.00028 1.66008 A13 1.48123 0.00000 0.00016 0.00012 0.00028 1.48151 A14 1.48124 0.00000 0.00016 0.00012 0.00027 1.48151 D1 -1.96223 0.00000 -0.00042 0.00339 0.00297 -1.95927 D2 1.96052 0.00002 -0.00019 0.00396 0.00378 1.96430 D3 -0.00080 0.00000 -0.00029 0.00350 0.00321 0.00241 D4 1.96224 0.00000 0.00042 -0.00339 -0.00296 1.95928 D5 -1.96051 -0.00002 0.00019 -0.00397 -0.00378 -1.96429 D6 0.00080 0.00000 0.00029 -0.00350 -0.00321 -0.00241 D7 1.96223 0.00000 0.00042 -0.00338 -0.00296 1.95927 D8 -1.96052 -0.00002 0.00019 -0.00396 -0.00377 -1.96430 D9 0.00080 0.00000 0.00029 -0.00350 -0.00321 -0.00241 D10 -1.96225 0.00000 -0.00042 0.00339 0.00298 -1.95927 D11 1.96051 0.00002 -0.00018 0.00397 0.00379 1.96430 D12 -0.00080 0.00000 -0.00029 0.00350 0.00321 0.00241 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.006572 0.001800 NO RMS Displacement 0.002227 0.001200 NO Predicted change in Energy=-3.348846D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.193871 -0.000541 -0.119019 2 1 0 0.242871 -0.002559 1.067703 3 5 0 1.714818 -0.000410 -1.048964 4 1 0 -0.842313 0.001387 -0.699583 5 1 0 2.748780 -0.002354 -0.464471 6 1 0 1.670327 0.001615 -2.235872 7 1 0 0.952606 -0.975186 -0.586973 8 1 0 0.954427 0.974242 -0.583719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.187735 0.000000 3 B 1.782716 2.578160 0.000000 4 H 1.187744 2.073870 2.580889 0.000000 5 H 2.578158 2.937199 1.187735 3.598783 0.000000 6 H 2.580890 3.598785 1.187744 2.945088 2.073871 7 H 1.320830 2.046382 1.320830 2.046487 2.046375 8 H 1.320831 2.046374 1.320830 2.046496 2.046378 6 7 8 6 H 0.000000 7 H 2.046493 0.000000 8 H 2.046491 1.949432 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.891358 -0.000076 0.000000 2 1 0 1.468601 1.037953 0.000003 3 5 0 -0.891358 -0.000076 0.000000 4 1 0 1.472543 -1.035913 -0.000003 5 1 0 -1.468598 1.037955 -0.000008 6 1 0 -1.472545 -1.035912 0.000008 7 1 0 0.000000 -0.001669 -0.974716 8 1 0 0.000000 -0.001658 0.974716 --------------------------------------------------------------------- Rotational constants (GHZ): 80.8658312 17.9676000 16.5444083 Standard basis: 6-31G (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.9517003213 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1848496. SCF Done: E(RB+HF-LYP) = -53.2675963689 A.U. after 10 cycles Convg = 0.2501D-08 -V/T = 2.0058 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000021989 -0.000000050 0.000039187 2 1 -0.000006941 -0.000000382 0.000010787 3 5 0.000025132 -0.000000014 0.000037758 4 1 0.000036506 0.000000468 -0.000066267 5 1 0.000012754 0.000000216 -0.000001459 6 1 -0.000075679 -0.000000141 0.000002386 7 1 -0.000006837 -0.000038539 -0.000011104 8 1 -0.000006925 0.000038442 -0.000011287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075679 RMS 0.000028263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049116 RMS 0.000028877 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 9 8 Trust test=-5.73D-01 RLast= 1.18D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00698 0.05396 0.05945 0.09425 0.09426 Eigenvalues --- 0.09426 0.09427 0.09993 0.10483 0.11511 Eigenvalues --- 0.16600 0.16603 0.16619 0.17434 0.18248 Eigenvalues --- 0.19467 0.19677 0.266421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.02185799D-07. Quartic linear search produced a step of -0.61141. Iteration 1 RMS(Cart)= 0.00167492 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24449 0.00001 -0.00002 0.00005 0.00002 2.24452 R2 2.24451 0.00000 -0.00004 0.00005 0.00001 2.24452 R3 2.49601 0.00000 0.00044 -0.00038 0.00006 2.49607 R4 2.49601 0.00000 0.00044 -0.00037 0.00006 2.49607 R5 2.24449 0.00001 -0.00002 0.00004 0.00002 2.24452 R6 2.24451 0.00000 -0.00004 0.00005 0.00001 2.24452 R7 2.49601 0.00000 0.00044 -0.00037 0.00006 2.49607 R8 2.49601 0.00000 0.00044 -0.00037 0.00006 2.49607 A1 2.12277 0.00004 0.00067 -0.00020 0.00047 2.12324 A2 1.90608 0.00001 -0.00017 0.00007 -0.00010 1.90598 A3 1.90606 0.00001 -0.00017 0.00007 -0.00009 1.90597 A4 1.90621 -0.00005 -0.00032 0.00005 -0.00026 1.90595 A5 1.90622 -0.00005 -0.00031 0.00004 -0.00027 1.90595 A6 1.66008 0.00004 0.00017 0.00002 0.00019 1.66027 A7 2.12277 0.00004 0.00067 -0.00020 0.00047 2.12324 A8 1.90607 0.00001 -0.00016 0.00007 -0.00009 1.90597 A9 1.90607 0.00001 -0.00017 0.00007 -0.00010 1.90597 A10 1.90622 -0.00005 -0.00032 0.00005 -0.00027 1.90595 A11 1.90622 -0.00005 -0.00031 0.00004 -0.00027 1.90595 A12 1.66008 0.00004 0.00017 0.00002 0.00019 1.66027 A13 1.48151 -0.00004 -0.00017 -0.00002 -0.00019 1.48132 A14 1.48151 -0.00004 -0.00017 -0.00002 -0.00019 1.48132 D1 -1.95927 -0.00002 -0.00181 -0.00058 -0.00240 -1.96167 D2 1.96430 -0.00004 -0.00231 -0.00041 -0.00272 1.96158 D3 0.00241 0.00001 -0.00196 -0.00048 -0.00244 -0.00003 D4 1.95928 0.00002 0.00181 0.00058 0.00239 1.96167 D5 -1.96429 0.00004 0.00231 0.00041 0.00272 -1.96157 D6 -0.00241 -0.00001 0.00196 0.00048 0.00244 0.00003 D7 1.95927 0.00002 0.00181 0.00058 0.00239 1.96167 D8 -1.96430 0.00004 0.00231 0.00041 0.00272 -1.96158 D9 -0.00241 -0.00001 0.00196 0.00048 0.00244 0.00003 D10 -1.95927 -0.00002 -0.00182 -0.00058 -0.00240 -1.96167 D11 1.96430 -0.00004 -0.00232 -0.00041 -0.00272 1.96158 D12 0.00241 0.00001 -0.00196 -0.00048 -0.00244 -0.00003 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.004833 0.001800 NO RMS Displacement 0.001675 0.001200 NO Predicted change in Energy=-3.731151D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.194013 -0.000541 -0.118921 2 1 0 0.240988 -0.002561 1.067895 3 5 0 1.714841 -0.000410 -1.048791 4 1 0 -0.840911 0.001394 -0.701738 5 1 0 2.749811 -0.002347 -0.466060 6 1 0 1.667770 0.001613 -2.235605 7 1 0 0.953527 -0.975301 -0.585466 8 1 0 0.955349 0.974349 -0.582212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.187747 0.000000 3 B 1.782576 2.579266 0.000000 4 H 1.187749 2.074155 2.579209 0.000000 5 H 2.579265 2.940614 1.187746 3.598449 0.000000 6 H 2.579208 3.598449 1.187748 2.940446 2.074154 7 H 1.320864 2.046348 1.320864 2.046328 2.046346 8 H 1.320864 2.046343 1.320864 2.046332 2.046343 6 7 8 6 H 0.000000 7 H 2.046328 0.000000 8 H 2.046330 1.949653 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.891288 -0.000004 0.000000 2 1 0 1.470307 -1.037057 0.000002 3 5 0 -0.891288 -0.000004 0.000000 4 1 0 1.470223 1.037099 -0.000002 5 1 0 -1.470307 -1.037056 0.000004 6 1 0 -1.470223 1.037098 -0.000004 7 1 0 -0.000001 -0.000017 0.974827 8 1 0 0.000000 -0.000030 -0.974826 --------------------------------------------------------------------- Rotational constants (GHZ): 80.8447500 17.9714066 16.5472239 Standard basis: 6-31G (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.9525718753 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1848496. SCF Done: E(RB+HF-LYP) = -53.2675967372 A.U. after 10 cycles Convg = 0.2073D-08 -V/T = 2.0058 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000008499 -0.000000144 0.000002241 2 1 0.000003376 -0.000000143 0.000001503 3 5 0.000005855 0.000000002 -0.000006314 4 1 -0.000000408 0.000000169 -0.000001402 5 1 -0.000000031 -0.000000047 0.000003786 6 1 -0.000001090 0.000000030 -0.000001386 7 1 0.000000468 -0.000003899 0.000000966 8 1 0.000000328 0.000004031 0.000000606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008499 RMS 0.000003012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003530 RMS 0.000001699 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 9 8 10 Trust test= 4.73D-01 RLast= 3.32D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00719 0.05668 0.05945 0.09425 0.09427 Eigenvalues --- 0.09427 0.09427 0.10126 0.10483 0.11584 Eigenvalues --- 0.16600 0.16603 0.16619 0.17434 0.18248 Eigenvalues --- 0.19129 0.19677 0.264381000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.02606. Iteration 1 RMS(Cart)= 0.00003828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24452 0.00000 0.00000 0.00001 0.00001 2.24452 R2 2.24452 0.00000 0.00000 0.00000 0.00000 2.24452 R3 2.49607 0.00000 0.00002 0.00001 0.00003 2.49610 R4 2.49607 0.00000 0.00002 0.00001 0.00003 2.49610 R5 2.24452 0.00000 0.00000 0.00001 0.00001 2.24452 R6 2.24452 0.00000 0.00000 0.00001 0.00000 2.24452 R7 2.49607 0.00000 0.00002 0.00001 0.00003 2.49610 R8 2.49607 0.00000 0.00002 0.00001 0.00003 2.49610 A1 2.12324 0.00000 0.00002 0.00003 0.00004 2.12329 A2 1.90598 0.00000 0.00000 -0.00001 -0.00002 1.90596 A3 1.90597 0.00000 0.00000 -0.00001 -0.00002 1.90596 A4 1.90595 0.00000 -0.00001 0.00000 -0.00001 1.90594 A5 1.90595 0.00000 -0.00001 0.00000 -0.00001 1.90594 A6 1.66027 0.00000 0.00000 -0.00001 -0.00001 1.66026 A7 2.12324 0.00000 0.00002 0.00003 0.00004 2.12328 A8 1.90597 0.00000 0.00000 -0.00001 -0.00002 1.90596 A9 1.90597 0.00000 0.00000 -0.00001 -0.00002 1.90595 A10 1.90595 0.00000 -0.00001 0.00000 -0.00001 1.90594 A11 1.90595 0.00000 -0.00001 0.00000 -0.00001 1.90594 A12 1.66027 0.00000 0.00000 -0.00001 -0.00001 1.66026 A13 1.48132 0.00000 0.00000 0.00001 0.00001 1.48133 A14 1.48132 0.00000 0.00000 0.00001 0.00001 1.48133 D1 -1.96167 0.00000 -0.00001 0.00009 0.00007 -1.96159 D2 1.96158 0.00000 -0.00003 0.00006 0.00003 1.96161 D3 -0.00003 0.00000 -0.00002 0.00007 0.00005 0.00002 D4 1.96167 0.00000 0.00001 -0.00009 -0.00008 1.96160 D5 -1.96157 0.00000 0.00003 -0.00006 -0.00004 -1.96161 D6 0.00003 0.00000 0.00002 -0.00007 -0.00005 -0.00002 D7 1.96167 0.00000 0.00001 -0.00009 -0.00007 1.96159 D8 -1.96158 0.00000 0.00003 -0.00006 -0.00003 -1.96161 D9 0.00003 0.00000 0.00002 -0.00007 -0.00005 -0.00002 D10 -1.96167 0.00000 -0.00002 0.00009 0.00007 -1.96160 D11 1.96158 0.00000 -0.00003 0.00006 0.00004 1.96161 D12 -0.00003 0.00000 -0.00002 0.00007 0.00005 0.00002 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000121 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-5.971331D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1877 -DE/DX = 0.0 ! ! R2 R(1,4) 1.1877 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3209 -DE/DX = 0.0 ! ! R4 R(1,8) 1.3209 -DE/DX = 0.0 ! ! R5 R(3,5) 1.1877 -DE/DX = 0.0 ! ! R6 R(3,6) 1.1877 -DE/DX = 0.0 ! ! R7 R(3,7) 1.3209 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3209 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.6527 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.2044 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.2041 -DE/DX = 0.0 ! ! A4 A(4,1,7) 109.2027 -DE/DX = 0.0 ! ! A5 A(4,1,8) 109.2031 -DE/DX = 0.0 ! ! A6 A(7,1,8) 95.1264 -DE/DX = 0.0 ! ! A7 A(5,3,6) 121.6527 -DE/DX = 0.0 ! ! A8 A(5,3,7) 109.2043 -DE/DX = 0.0 ! ! A9 A(5,3,8) 109.2041 -DE/DX = 0.0 ! ! A10 A(6,3,7) 109.2028 -DE/DX = 0.0 ! ! A11 A(6,3,8) 109.203 -DE/DX = 0.0 ! ! A12 A(7,3,8) 95.1264 -DE/DX = 0.0 ! ! A13 A(1,7,3) 84.8736 -DE/DX = 0.0 ! ! A14 A(1,8,3) 84.8736 -DE/DX = 0.0 ! ! D1 D(2,1,7,3) -112.3952 -DE/DX = 0.0 ! ! D2 D(4,1,7,3) 112.3902 -DE/DX = 0.0 ! ! D3 D(8,1,7,3) -0.0017 -DE/DX = 0.0 ! ! D4 D(2,1,8,3) 112.3955 -DE/DX = 0.0 ! ! D5 D(4,1,8,3) -112.3899 -DE/DX = 0.0 ! ! D6 D(7,1,8,3) 0.0017 -DE/DX = 0.0 ! ! D7 D(5,3,7,1) 112.3952 -DE/DX = 0.0 ! ! D8 D(6,3,7,1) -112.3902 -DE/DX = 0.0 ! ! D9 D(8,3,7,1) 0.0017 -DE/DX = 0.0 ! ! D10 D(5,3,8,1) -112.3954 -DE/DX = 0.0 ! ! D11 D(6,3,8,1) 112.39 -DE/DX = 0.0 ! ! D12 D(7,3,8,1) -0.0017 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.194013 -0.000541 -0.118921 2 1 0 0.240988 -0.002561 1.067895 3 5 0 1.714841 -0.000410 -1.048791 4 1 0 -0.840911 0.001394 -0.701738 5 1 0 2.749811 -0.002347 -0.466060 6 1 0 1.667770 0.001613 -2.235605 7 1 0 0.953527 -0.975301 -0.585466 8 1 0 0.955349 0.974349 -0.582212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.187747 0.000000 3 B 1.782576 2.579266 0.000000 4 H 1.187749 2.074155 2.579209 0.000000 5 H 2.579265 2.940614 1.187746 3.598449 0.000000 6 H 2.579208 3.598449 1.187748 2.940446 2.074154 7 H 1.320864 2.046348 1.320864 2.046328 2.046346 8 H 1.320864 2.046343 1.320864 2.046332 2.046343 6 7 8 6 H 0.000000 7 H 2.046328 0.000000 8 H 2.046330 1.949653 0.000000 Stoichiometry B2H6 Framework group C1[X(B2H6)] Deg. of freedom 18 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.891288 -0.000004 0.000000 2 1 0 1.470307 -1.037057 0.000002 3 5 0 -0.891288 -0.000004 0.000000 4 1 0 1.470223 1.037099 -0.000002 5 1 0 -1.470307 -1.037056 0.000004 6 1 0 -1.470223 1.037098 -0.000004 7 1 0 -0.000001 -0.000017 0.974827 8 1 0 0.000000 -0.000030 -0.974826 --------------------------------------------------------------------- Rotational constants (GHZ): 80.8447500 17.9714066 16.5472239 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -6.76665 -6.76642 -0.67402 -0.46220 -0.42646 Alpha occ. eigenvalues -- -0.39045 -0.37585 -0.33146 Alpha virt. eigenvalues -- -0.03462 0.07681 0.14310 0.14365 0.17833 Alpha virt. eigenvalues -- 0.20266 0.20938 0.27479 0.37089 0.37555 Alpha virt. eigenvalues -- 0.38076 0.43585 0.46070 0.66359 0.70562 Alpha virt. eigenvalues -- 0.74086 0.90512 0.96120 0.99451 1.01459 Alpha virt. eigenvalues -- 1.01482 1.03206 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.739167 0.405230 0.144355 0.405232 -0.024355 -0.024355 2 H 0.405230 0.667767 -0.024355 -0.018686 -0.003331 0.002271 3 B 0.144355 -0.024355 3.739167 -0.024355 0.405230 0.405232 4 H 0.405232 -0.018686 -0.024355 0.667767 0.002271 -0.003333 5 H -0.024355 -0.003331 0.405230 0.002271 0.667767 -0.018686 6 H -0.024355 0.002271 0.405232 -0.003333 -0.018686 0.667766 7 H 0.189023 -0.011776 0.189023 -0.011777 -0.011776 -0.011777 8 H 0.189023 -0.011776 0.189023 -0.011777 -0.011776 -0.011777 7 8 1 B 0.189023 0.189023 2 H -0.011776 -0.011776 3 B 0.189023 0.189023 4 H -0.011777 -0.011777 5 H -0.011776 -0.011776 6 H -0.011777 -0.011777 7 H 0.717194 -0.082138 8 H -0.082138 0.717194 Mulliken atomic charges: 1 1 B -0.023320 2 H -0.005343 3 B -0.023320 4 H -0.005342 5 H -0.005343 6 H -0.005342 7 H 0.034005 8 H 0.034005 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B -0.034005 2 H 0.000000 3 B 0.034005 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 119.3571 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.5521 YY= -17.5786 ZZ= -14.9277 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5326 YY= -0.5591 ZZ= 2.0918 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= -0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -125.6667 YYYY= -44.4529 ZZZZ= -25.0299 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -28.3847 XXZZ= -23.7169 YYZZ= -12.0811 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.195257187530D+01 E-N=-1.849770731401D+02 KE= 5.296247368552D+01 Final structure in terms of initial Z-matrix: B H,1,B1 B,1,B2,2,A1 H,1,B3,3,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 H,3,B5,1,A4,2,D3,0 H,1,B6,3,A5,5,D4,0 H,1,B7,3,A6,7,D5,0 Variables: B1=1.18774675 B2=1.78257593 B3=1.1877488 B4=1.18774638 B5=1.18774802 B6=1.32086449 B7=1.32086368 A1=119.17598963 A2=119.17130115 A3=119.17598532 A4=119.17131755 A5=47.56318521 A6=47.56318879 D1=180. D2=0.00007328 D3=-179.99988075 D4=-89.99899813 D5=179.99765998 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G|B2H6|PCUSER|15-Mar-2011|0||# opt b3lyp/ 6-31g geom=connectivity||B2H6 Optimisation||0,1|B,0.1940134337,-0.0005 407611,-0.1189205574|H,0.2409878121,-0.0025612689,1.0678952114|B,1.714 8412346,-0.0004101663,-1.0487913713|H,-0.8409105198,0.0013940942,-0.70 17377473|H,2.7498107184,-0.0023471599,-0.4660599856|H,1.6677700315,0.0 016125861,-2.2356045654|H,0.9535271287,-0.9753006694,-0.5854664547|H,0 .9553489203,0.9743491218,-0.5822118828||Version=IA32W-G03RevE.01|State =1-A|HF=-53.2675967|RMSD=2.073e-009|RMSF=3.012e-006|Thermal=0.|Dipole= 0.0000114,0.,0.0000194|PG=C01 [X(B2H6)]||@ NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 15 22:06:08 2011.