Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3884. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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: EM64W-G09RevD.01 13-Apr-2013 02-Feb-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\wd812_bh3nosym_opt.chk Default route: MaxDisk=10GB ----------------------------------- # opt b3lyp/3-21g 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=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//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=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ---------------- BH3 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -5.69772 -3.63841 -0.11565 H -4.14772 -3.63841 -0.11565 H -6.46772 -2.30493 -0.13893 H -6.46272 -4.96323 -0.13878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.55 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,4) 1.53 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.9698 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -178.0006 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -5.697725 -3.638409 -0.115654 2 1 0 -4.147725 -3.638409 -0.115654 3 1 0 -6.467725 -2.304933 -0.138930 4 1 0 -6.462725 -4.963226 -0.138779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.550000 0.000000 3 H 1.540000 2.676023 0.000000 4 H 1.530000 2.667377 2.658298 0.000000 Stoichiometry BH3 Framework group C1[X(BH3)] Deg. of freedom 6 Full point group C1 NOp 1 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 -0.001486 0.001506 -0.005818 2 1 0 1.498443 -0.388976 0.009636 3 1 0 -1.082786 -1.094920 0.009696 4 1 0 -0.408228 1.476368 0.009760 --------------------------------------------------------------------- Rotational constants (GHZ): 142.0392440 139.8762053 70.4859393 Standard basis: 3-21G (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A symmetry. There are 15 symmetry adapted basis functions of A symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 5.7496707812 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 15 RedAO= T EigKep= 7.60D-02 NBF= 15 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 15 ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=886439. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.3665373955 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0365 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -6.82114 -0.47141 -0.32552 -0.32375 Alpha virt. eigenvalues -- -0.08930 0.02698 0.09378 0.09658 0.43423 Alpha virt. eigenvalues -- 0.43904 0.44102 0.72739 0.95622 1.00598 Alpha virt. eigenvalues -- 1.00712 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.999997 0.341595 0.342348 0.343080 2 H 0.341595 0.671874 -0.010724 -0.010923 3 H 0.342348 -0.010724 0.670508 -0.011140 4 H 0.343080 -0.010923 -0.011140 0.669149 Mulliken charges: 1 1 B -0.027020 2 H 0.008179 3 H 0.009008 4 H 0.009834 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 46.8418 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0153 Y= 0.0153 Z= -0.0234 Tot= 0.0319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.1958 YY= -10.1840 ZZ= -8.4507 XY= -0.0003 XZ= 0.0003 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5856 YY= -0.5739 ZZ= 1.1595 XY= -0.0003 XZ= 0.0003 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4904 YYY= 0.5292 ZZZ= -0.0405 XYY= -0.5310 XXY= -0.4890 XXZ= 0.0210 XZZ= -0.0190 YZZ= 0.0189 YYZ= 0.0206 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -35.1940 YYYY= -34.7946 ZZZZ= -9.5241 XXXY= -0.0152 XXXZ= 0.0178 YYYX= 0.0136 YYYZ= 0.0161 ZZZX= 0.0003 ZZZY= -0.0003 XXYY= -11.6651 XXZZ= -8.0930 YYZZ= -8.0041 XXYZ= -0.0167 YYXZ= -0.0171 ZZXY= -0.0003 N-N= 5.749670781247D+00 E-N=-7.093526945399D+01 KE= 2.543805854135D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000629180 0.000390515 -0.003853491 2 1 -0.073929480 0.000048952 0.000542469 3 1 0.036804722 -0.063528780 0.001657302 4 1 0.036495579 0.063089314 0.001653720 ------------------------------------------------------------------- Cartesian Forces: Max 0.073929480 RMS 0.036730353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073929480 RMS 0.048069999 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.10131 R2 0.00000 0.10358 R3 0.00000 0.00000 0.10591 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00235 0.10131 0.10358 0.10591 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-8.55465589D-02 EMin= 2.34804303D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.11336858 RMS(Int)= 0.00016840 Iteration 2 RMS(Cart)= 0.00011590 RMS(Int)= 0.00000464 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92908 -0.07393 0.00000 -0.17648 -0.17648 2.75259 R2 2.91018 -0.07344 0.00000 -0.17321 -0.17321 2.73697 R3 2.89128 -0.07290 0.00000 -0.16986 -0.16986 2.72143 A1 2.09440 -0.00016 0.00000 -0.00024 -0.00025 2.09415 A2 2.09440 0.00001 0.00000 0.00007 0.00006 2.09445 A3 2.09387 0.00019 0.00000 0.00039 0.00038 2.09425 D1 -3.10670 -0.00138 0.00000 -0.00699 -0.00699 -3.11369 Item Value Threshold Converged? Maximum Force 0.073929 0.000450 NO RMS Force 0.048070 0.000300 NO Maximum Displacement 0.175397 0.001800 NO RMS Displacement 0.113372 0.001200 NO Predicted change in Energy=-3.350049D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -5.697147 -3.638081 -0.118537 2 1 0 -4.240541 -3.637931 -0.115623 3 1 0 -6.421097 -2.383797 -0.137498 4 1 0 -6.417114 -4.885168 -0.137360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.456609 0.000000 3 H 1.448341 2.515582 0.000000 4 H 1.440116 2.508694 2.501375 0.000000 Stoichiometry BH3 Framework group C1[X(BH3)] Deg. of freedom 6 Full point group C1 NOp 1 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 -0.001264 0.001275 -0.004374 2 1 0 1.408921 -0.363355 0.007249 3 1 0 -1.016196 -1.031908 0.007290 4 1 0 -0.386407 1.388886 0.007333 --------------------------------------------------------------------- Rotational constants (GHZ): 160.4041750 158.3197814 79.6856913 Standard basis: 3-21G (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A symmetry. There are 15 symmetry adapted basis functions of A symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.1134331490 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 15 RedAO= T EigKep= 6.52D-02 NBF= 15 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 15 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\wd812_bh3nosym_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000003 -0.000878 Ang= 0.10 deg. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=886439. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4031103255 A.U. after 10 cycles NFock= 10 Conv=0.11D-08 -V/T= 2.0326 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001172383 0.000704008 -0.003082521 2 1 -0.067281023 0.000037904 0.000358320 3 1 0.033289861 -0.057478723 0.001366625 4 1 0.032818778 0.056736811 0.001357576 ------------------------------------------------------------------- Cartesian Forces: Max 0.067281023 RMS 0.033229135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067280167 RMS 0.043489584 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.66D-02 DEPred=-3.35D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0024D-01 Trust test= 1.09D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.07917 R2 -0.02162 0.08252 R3 -0.02108 -0.02049 0.08602 A1 -0.00004 -0.00004 -0.00004 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00007 0.00007 0.00007 0.00000 0.00000 D1 0.00034 0.00036 0.00038 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00231 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13093209 RMS(Int)= 0.09590413 Iteration 2 RMS(Cart)= 0.09587898 RMS(Int)= 0.00003790 Iteration 3 RMS(Cart)= 0.00001546 RMS(Int)= 0.00002782 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75259 -0.06728 -0.35297 0.00000 -0.35297 2.39962 R2 2.73697 -0.06644 -0.34642 0.00000 -0.34642 2.39055 R3 2.72143 -0.06556 -0.33971 0.00000 -0.33971 2.38171 A1 2.09415 -0.00014 -0.00050 0.00000 -0.00054 2.09360 A2 2.09445 0.00000 0.00012 0.00000 0.00008 2.09453 A3 2.09425 0.00016 0.00076 0.00000 0.00072 2.09497 D1 -3.11369 -0.00118 -0.01399 0.00000 -0.01399 -3.12768 Item Value Threshold Converged? Maximum Force 0.067280 0.000450 NO RMS Force 0.043490 0.000300 NO Maximum Displacement 0.350766 0.001800 NO RMS Displacement 0.226762 0.001200 NO Predicted change in Energy=-6.177911D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -5.695962 -3.637403 -0.123466 2 1 0 -4.426158 -3.637011 -0.115841 3 1 0 -6.327888 -2.541583 -0.134912 4 1 0 -6.325891 -4.728980 -0.134800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.269827 0.000000 3 H 1.265023 2.194744 0.000000 4 H 1.260349 2.191287 2.187398 0.000000 Stoichiometry BH3 Framework group C1[X(BH3)] Deg. of freedom 6 Full point group C1 NOp 1 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 -0.000805 0.000798 -0.001904 2 1 0 1.231123 -0.307075 0.003161 3 1 0 -0.879362 -0.909364 0.003173 4 1 0 -0.347734 1.212447 0.003187 --------------------------------------------------------------------- Rotational constants (GHZ): 209.6969467 208.0789377 104.4450450 Standard basis: 3-21G (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A symmetry. There are 15 symmetry adapted basis functions of A symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 6.9990829731 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 15 RedAO= T EigKep= 4.45D-02 NBF= 15 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 15 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\wd812_bh3nosym_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000005 0.000005 -0.004169 Ang= 0.48 deg. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=886439. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4561347674 A.U. after 10 cycles NFock= 10 Conv=0.94D-09 -V/T= 2.0201 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.002257017 0.001312808 -0.001285301 2 1 -0.030245067 0.000006613 0.000137741 3 1 0.014379725 -0.024835583 0.000580561 4 1 0.013608324 0.023516162 0.000566999 ------------------------------------------------------------------- Cartesian Forces: Max 0.030245067 RMS 0.014392389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030243690 RMS 0.018812447 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.10201 R2 0.00124 0.10537 R3 0.00176 0.00232 0.10877 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00003 0.00002 0.00002 0.00000 0.00000 D1 0.00045 0.00046 0.00047 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00231 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.10144 0.10422 0.11049 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-4.96071974D-05 EMin= 2.30828486D-03 Quartic linear search produced a step of 0.40193. Iteration 1 RMS(Cart)= 0.09198197 RMS(Int)= 0.00077769 Iteration 2 RMS(Cart)= 0.00044047 RMS(Int)= 0.00010847 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00010847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39962 -0.03024 -0.14187 -0.01545 -0.15732 2.24231 R2 2.39055 -0.02870 -0.13924 -0.00001 -0.13924 2.25130 R3 2.38171 -0.02717 -0.13654 0.01440 -0.12214 2.25958 A1 2.09360 -0.00006 -0.00022 -0.00014 -0.00053 2.09308 A2 2.09453 -0.00001 0.00003 -0.00025 -0.00039 2.09414 A3 2.09497 0.00007 0.00029 -0.00007 0.00006 2.09502 D1 -3.12768 -0.00066 -0.00562 0.03834 0.03271 -3.09497 Item Value Threshold Converged? Maximum Force 0.030244 0.000450 NO RMS Force 0.018812 0.000300 NO Maximum Displacement 0.150935 0.001800 NO RMS Displacement 0.092046 0.001200 NO Predicted change in Energy=-8.861359D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -5.692601 -3.635453 -0.115221 2 1 0 -4.506030 -3.635033 -0.119355 3 1 0 -6.287357 -2.603433 -0.137241 4 1 0 -6.289911 -4.671058 -0.137201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.186579 0.000000 3 H 1.191338 2.058554 0.000000 4 H 1.195717 2.062983 2.067626 0.000000 Stoichiometry BH3 Framework group C1[X(BH3)] Deg. of freedom 6 Full point group C1 NOp 1 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 0.000571 0.000623 -0.006009 2 1 0 0.300083 1.148667 0.010049 3 1 0 0.849276 -0.835277 0.010014 4 1 0 -1.152213 -0.316507 0.009984 --------------------------------------------------------------------- Rotational constants (GHZ): 236.7691301 234.3773037 117.8170258 Standard basis: 3-21G (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A symmetry. There are 15 symmetry adapted basis functions of A symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4330929270 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 15 RedAO= T EigKep= 3.69D-02 NBF= 15 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 15 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\wd812_bh3nosym_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.710725 -0.000001 0.000047 -0.703470 Ang= -89.41 deg. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=886439. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4621759797 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0126 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.003129571 -0.001683386 -0.003558569 2 1 0.003822502 -0.000092851 0.001189557 3 1 -0.000911944 0.001198319 0.001167496 4 1 0.000219013 0.000577918 0.001201516 ------------------------------------------------------------------- Cartesian Forces: Max 0.003822502 RMS 0.001974480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003818301 RMS 0.001798661 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.04D-03 DEPred=-8.86D-03 R= 6.82D-01 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 8.4853D-01 7.3561D-01 Trust test= 6.82D-01 RLast= 2.45D-01 DXMaxT set to 7.36D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15000 R2 0.04223 0.14028 R3 0.03639 0.03172 0.13342 A1 0.00045 0.00039 0.00034 0.16000 A2 0.00000 -0.00001 -0.00001 0.00000 0.16000 A3 -0.00057 -0.00051 -0.00044 0.00000 0.00000 D1 -0.00427 -0.00373 -0.00323 -0.00003 -0.00001 A3 D1 A3 0.16000 D1 0.00003 0.00252 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.10255 0.10526 0.15999 0.16000 Eigenvalues --- 0.21612 RFO step: Lambda=-1.34520181D-03 EMin= 2.40755361D-03 Quartic linear search produced a step of -0.05260. Iteration 1 RMS(Cart)= 0.04339757 RMS(Int)= 0.14470020 Iteration 2 RMS(Cart)= 0.04260117 RMS(Int)= 0.07274034 Iteration 3 RMS(Cart)= 0.03924608 RMS(Int)= 0.03190523 Iteration 4 RMS(Cart)= 0.00258201 RMS(Int)= 0.03174484 Iteration 5 RMS(Cart)= 0.00010827 RMS(Int)= 0.03174453 Iteration 6 RMS(Cart)= 0.00000586 RMS(Int)= 0.03174453 Iteration 7 RMS(Cart)= 0.00000032 RMS(Int)= 0.03174453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24231 0.00382 0.00827 0.00554 0.01381 2.25612 R2 2.25130 0.00147 0.00732 -0.01332 -0.00599 2.24531 R3 2.25958 -0.00063 0.00642 -0.02926 -0.02284 2.23674 A1 2.09308 0.00020 0.00003 0.00874 -0.04227 2.05081 A2 2.09414 0.00005 0.00002 0.00789 -0.03659 2.05755 A3 2.09502 -0.00015 0.00000 0.00679 -0.03772 2.05731 D1 -3.09497 -0.00233 -0.00172 -0.58061 -0.56024 2.62798 Item Value Threshold Converged? Maximum Force 0.003818 0.000450 NO RMS Force 0.001799 0.000300 NO Maximum Displacement 0.277496 0.001800 NO RMS Displacement 0.122940 0.001200 NO Predicted change in Energy=-5.811965D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -5.695251 -3.638299 -0.262066 2 1 0 -4.516821 -3.635471 -0.070583 3 1 0 -6.281833 -2.619755 -0.088189 4 1 0 -6.281995 -4.651453 -0.088180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193889 0.000000 3 H 1.188167 2.036481 0.000000 4 H 1.183632 2.036754 2.031697 0.000000 Stoichiometry BH3 Framework group C1[X(BH3)] Deg. of freedom 6 Full point group C1 NOp 1 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 -0.001376 0.001023 0.067395 2 1 0 1.178702 0.028111 -0.111638 3 1 0 -0.560015 -1.032132 -0.112200 4 1 0 -0.611807 0.998905 -0.113136 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3328207 232.8773132 121.0897119 Standard basis: 3-21G (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A symmetry. There are 15 symmetry adapted basis functions of A symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4585725846 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 15 RedAO= T EigKep= 3.39D-02 NBF= 15 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 15 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\wd812_bh3nosym_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.798940 -0.000031 0.000502 0.601410 Ang= -73.94 deg. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 canonical form, NReq=886439. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4552464688 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0121 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.003490810 0.002163616 0.038724720 2 1 0.003223211 -0.000207693 -0.013182574 3 1 -0.002910426 0.005003819 -0.012905923 4 1 -0.003803595 -0.006959742 -0.012636223 ------------------------------------------------------------------- Cartesian Forces: Max 0.038724720 RMS 0.013302050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026445935 RMS 0.010995721 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 6.93D-03 DEPred=-5.81D-04 R=-1.19D+01 Trust test=-1.19D+01 RLast= 5.65D-01 DXMaxT set to 3.68D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14311 R2 0.03943 0.13982 R3 0.03730 0.03331 0.13548 A1 0.01522 0.00510 -0.00395 0.13082 A2 0.01159 0.00512 -0.00082 -0.02563 0.14076 A3 0.01138 0.00481 -0.00121 -0.02650 -0.01983 D1 -0.00600 0.00130 0.00729 -0.00729 0.00638 A3 D1 A3 0.13958 D1 0.00691 0.05058 ITU= -1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.91593. Iteration 1 RMS(Cart)= 0.04810888 RMS(Int)= 0.11719047 Iteration 2 RMS(Cart)= 0.04316049 RMS(Int)= 0.04184360 Iteration 3 RMS(Cart)= 0.02349058 RMS(Int)= 0.00246470 Iteration 4 RMS(Cart)= 0.00075508 RMS(Int)= 0.00234374 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00234374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25612 0.00107 -0.01265 0.00000 -0.01265 2.24347 R2 2.24531 0.00384 0.00549 0.00000 0.00549 2.25080 R3 2.23674 0.00599 0.02092 0.00000 0.02092 2.25766 A1 2.05081 -0.00057 0.03871 0.00000 0.04229 2.09311 A2 2.05755 0.00680 0.03351 0.00000 0.03709 2.09465 A3 2.05731 0.00698 0.03455 0.00000 0.03813 2.09543 D1 2.62798 0.02645 0.51314 0.00000 0.51314 3.14111 Item Value Threshold Converged? Maximum Force 0.026446 0.000450 NO RMS Force 0.010996 0.000300 NO Maximum Displacement 0.254545 0.001800 NO RMS Displacement 0.113029 0.001200 NO Predicted change in Energy=-1.723231D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -5.692819 -3.635687 -0.127367 2 1 0 -4.505683 -3.635082 -0.115711 3 1 0 -6.287521 -2.603725 -0.133150 4 1 0 -6.289877 -4.670483 -0.132791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.187193 0.000000 3 H 1.191071 2.058871 0.000000 4 H 1.194701 2.062934 2.066759 0.000000 Stoichiometry BH3 Framework group C1[X(BH3)] Deg. of freedom 6 Full point group C1 NOp 1 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 0.000423 0.000482 0.000062 2 1 0 0.318061 1.144394 -0.000103 3 1 0 0.836073 -0.848246 -0.000103 4 1 0 -1.156247 -0.298558 -0.000102 --------------------------------------------------------------------- Rotational constants (GHZ): 236.7254835 234.6440300 117.8400841 Standard basis: 3-21G (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A symmetry. There are 15 symmetry adapted basis functions of A symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4343911689 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 15 RedAO= T EigKep= 3.69D-02 NBF= 15 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 15 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\wd812_bh3nosym_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000003 -0.000003 0.007747 Ang= 0.89 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.803575 0.000027 -0.000506 -0.595203 Ang= 73.05 deg. Keep R1 ints in memory in canonical form, NReq=886439. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4622345119 A.U. after 7 cycles NFock= 7 Conv=0.17D-08 -V/T= 2.0126 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.002574369 -0.001370686 0.000011491 2 1 0.003511352 -0.000100214 0.000022162 3 1 -0.000952336 0.001296619 -0.000021517 4 1 0.000015353 0.000174282 -0.000012137 ------------------------------------------------------------------- Cartesian Forces: Max 0.003511352 RMS 0.001398386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003511350 RMS 0.001463473 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 6 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14827 R2 0.04255 0.14070 R3 0.03855 0.03211 0.13200 A1 0.00828 0.00028 -0.00693 0.12911 A2 0.00637 -0.00084 -0.00732 -0.02541 0.14019 A3 0.00598 -0.00135 -0.00794 -0.02612 -0.02046 D1 -0.00476 0.00092 0.00513 0.00035 0.00030 A3 D1 A3 0.13889 D1 0.00065 0.04969 ITU= 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04873 0.10091 0.10419 0.15999 0.16006 Eigenvalues --- 0.21690 RFO step: Lambda=-9.83274302D-05 EMin= 4.87260623D-02 Quartic linear search produced a step of 0.02109. Iteration 1 RMS(Cart)= 0.00895927 RMS(Int)= 0.00000843 Iteration 2 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000575 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24347 0.00351 0.00002 0.02458 0.02461 2.26808 R2 2.25080 0.00160 -0.00001 0.00618 0.00617 2.25697 R3 2.25766 -0.00016 -0.00004 -0.00999 -0.01003 2.24762 A1 2.09311 0.00021 0.00000 0.00110 0.00109 2.09419 A2 2.09465 -0.00002 0.00001 -0.00004 -0.00004 2.09461 A3 2.09543 -0.00019 0.00001 -0.00106 -0.00106 2.09438 D1 3.14111 0.00002 -0.00099 0.00475 0.00376 -3.13832 Item Value Threshold Converged? Maximum Force 0.003511 0.000450 NO RMS Force 0.001463 0.000300 NO Maximum Displacement 0.018491 0.001800 NO RMS Displacement 0.008960 0.001200 NO Predicted change in Energy=-4.923270D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -5.696067 -3.637378 -0.126427 2 1 0 -4.495898 -3.637216 -0.115940 3 1 0 -6.293126 -2.603012 -0.133528 4 1 0 -6.290808 -4.667372 -0.133124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.200215 0.000000 3 H 1.194338 2.073624 0.000000 4 H 1.189391 2.069594 2.064361 0.000000 Stoichiometry BH3 Framework group C1[X(BH3)] Deg. of freedom 6 Full point group C1 NOp 1 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 -0.000890 0.000784 -0.000424 2 1 0 1.169234 -0.266281 0.000703 3 1 0 -0.813064 -0.874895 0.000706 4 1 0 -0.351721 1.137255 0.000710 --------------------------------------------------------------------- Rotational constants (GHZ): 235.4575882 233.0290680 117.1186813 Standard basis: 3-21G (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A symmetry. There are 15 symmetry adapted basis functions of A symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4116667401 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 15 RedAO= T EigKep= 3.72D-02 NBF= 15 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 15 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\wd812_bh3nosym_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.723211 0.000000 -0.000002 0.690627 Ang= 87.36 deg. Keep R1 ints in memory in canonical form, NReq=886439. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -26.4622368974 A.U. after 7 cycles NFock= 7 Conv=0.15D-08 -V/T= 2.0130 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.003772436 0.002001061 -0.000215413 2 1 -0.002754756 0.000040084 0.000059194 3 1 0.000107536 0.000061868 0.000084789 4 1 -0.001125216 -0.002103013 0.000071430 ------------------------------------------------------------------- Cartesian Forces: Max 0.003772436 RMS 0.001622554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002754126 RMS 0.001380075 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 6 7 DE= -2.39D-06 DEPred=-4.92D-05 R= 4.85D-02 Trust test= 4.85D-02 RLast= 2.76D-02 DXMaxT set to 1.84D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.22892 R2 0.04015 0.13611 R3 -0.03556 0.02611 0.18566 A1 0.00355 -0.00416 -0.01071 0.12546 A2 -0.00100 -0.00227 -0.00343 -0.02727 0.14198 A3 -0.00669 -0.00267 0.00075 -0.02781 -0.01817 D1 0.00452 0.00938 0.01254 -0.00044 0.00710 A3 D1 A3 0.14202 D1 0.00712 0.04064 ITU= -1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03863 0.10368 0.15962 0.16033 0.19594 Eigenvalues --- 0.25491 RFO step: Lambda=-1.13878149D-05 EMin= 3.86316811D-02 Quartic linear search produced a step of -0.48883. Iteration 1 RMS(Cart)= 0.00491263 RMS(Int)= 0.00000467 Iteration 2 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000365 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26808 -0.00275 -0.01203 0.00152 -0.01051 2.25757 R2 2.25697 0.00000 -0.00302 0.00440 0.00138 2.25835 R3 2.24762 0.00238 0.00491 0.00622 0.01112 2.25875 A1 2.09419 -0.00012 -0.00053 0.00031 -0.00023 2.09397 A2 2.09461 -0.00003 0.00002 -0.00013 -0.00012 2.09449 A3 2.09438 0.00015 0.00052 -0.00016 0.00035 2.09473 D1 -3.13832 -0.00016 -0.00184 -0.00491 -0.00675 3.13812 Item Value Threshold Converged? Maximum Force 0.002754 0.000450 NO RMS Force 0.001380 0.000300 NO Maximum Displacement 0.007730 0.001800 NO RMS Displacement 0.004913 0.001200 NO Predicted change in Energy=-2.812487D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -5.693923 -3.636277 -0.128152 2 1 0 -4.499336 -3.636073 -0.115393 3 1 0 -6.291171 -2.601165 -0.132927 4 1 0 -6.291469 -4.671462 -0.132546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194656 0.000000 3 H 1.195067 2.069303 0.000000 4 H 1.195278 2.069799 2.070297 0.000000 Stoichiometry BH3 Framework group C1[X(BH3)] Deg. of freedom 6 Full point group C1 NOp 1 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 -0.000010 0.000025 0.000449 2 1 0 0.308291 1.154213 -0.000749 3 1 0 0.846049 -0.843994 -0.000749 4 1 0 -1.154289 -0.310344 -0.000749 --------------------------------------------------------------------- Rotational constants (GHZ): 234.2316457 233.9720309 117.0510677 Standard basis: 3-21G (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A symmetry. There are 15 symmetry adapted basis functions of A symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4093895871 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 15 RedAO= T EigKep= 3.73D-02 NBF= 15 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 15 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\wd812_bh3nosym_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.719925 0.000000 0.000000 -0.694052 Ang= 87.90 deg. Keep R1 ints in memory in canonical form, NReq=886439. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -26.4622622938 A.U. after 7 cycles NFock= 7 Conv=0.91D-09 -V/T= 2.0130 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000215628 -0.000053848 0.000264913 2 1 -0.000146412 -0.000022908 -0.000090285 3 1 0.000145747 -0.000322354 -0.000087538 4 1 0.000216292 0.000399111 -0.000087091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399111 RMS 0.000203339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000453464 RMS 0.000234337 Search for a local minimum. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 5 4 6 7 8 DE= -2.54D-05 DEPred=-2.81D-05 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 3.0929D-01 5.0359D-02 Trust test= 9.03D-01 RLast= 1.68D-02 DXMaxT set to 1.84D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.22739 R2 0.04476 0.15449 R3 -0.02517 0.05379 0.22332 A1 0.00379 -0.00318 -0.00868 0.12284 A2 -0.00180 -0.00119 -0.00032 -0.02929 0.13996 A3 -0.00731 -0.00022 0.00599 -0.02962 -0.01999 D1 -0.00054 -0.00136 -0.00146 -0.00103 0.00249 A3 D1 A3 0.14050 D1 0.00185 0.04817 ITU= 1 -1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04809 0.10373 0.15940 0.16024 0.24906 Eigenvalues --- 0.25432 RFO step: Lambda=-1.58534265D-06 EMin= 4.80896057D-02 Quartic linear search produced a step of -0.08625. Iteration 1 RMS(Cart)= 0.00116948 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25757 -0.00015 0.00091 -0.00143 -0.00052 2.25705 R2 2.25835 -0.00035 -0.00012 -0.00138 -0.00150 2.25685 R3 2.25875 -0.00045 -0.00096 -0.00076 -0.00172 2.25703 A1 2.09397 0.00004 0.00002 0.00022 0.00024 2.09421 A2 2.09449 -0.00001 0.00001 -0.00007 -0.00006 2.09442 A3 2.09473 -0.00004 -0.00003 -0.00014 -0.00017 2.09455 D1 3.13812 0.00017 0.00058 0.00301 0.00359 -3.14147 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.001754 0.001800 YES RMS Displacement 0.001170 0.001200 YES Predicted change in Energy=-1.000142D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -5.694031 -3.636256 -0.127224 2 1 0 -4.499706 -3.636175 -0.115706 3 1 0 -6.291015 -2.601913 -0.133235 4 1 0 -6.291148 -4.670633 -0.132853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194381 0.000000 3 H 1.194275 2.068524 0.000000 4 H 1.194368 2.068734 2.068720 0.000000 Stoichiometry BH3 Framework group C1[X(BH3)] Deg. of freedom 6 Full point group C1 NOp 1 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 -0.000020 -0.000020 -0.000015 2 1 0 0.628907 1.015359 0.000026 3 1 0 0.565008 -1.052178 0.000026 4 1 0 -1.193816 0.036922 0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3909798 234.3295695 117.1801355 Standard basis: 3-21G (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A symmetry. There are 15 symmetry adapted basis functions of A symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4134763323 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 15 RedAO= T EigKep= 3.72D-02 NBF= 15 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 15 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\wd812_bh3nosym_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989241 0.000000 0.000000 0.146295 Ang= -16.82 deg. Keep R1 ints in memory in canonical form, NReq=886439. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -26.4622643476 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0129 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000035035 -0.000026695 -0.000008773 2 1 -0.000014092 -0.000009615 0.000002905 3 1 -0.000024773 0.000019896 0.000002794 4 1 0.000003830 0.000016414 0.000003074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035035 RMS 0.000017386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029601 RMS 0.000015973 Search for a local minimum. Step number 9 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 5 4 6 7 8 9 DE= -2.05D-06 DEPred=-1.00D-06 R= 2.05D+00 TightC=F SS= 1.41D+00 RLast= 4.30D-03 DXNew= 3.0929D-01 1.2890D-02 Trust test= 2.05D+00 RLast= 4.30D-03 DXMaxT set to 1.84D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.22494 R2 0.04596 0.16540 R3 -0.02960 0.05531 0.21497 A1 0.00778 0.00109 -0.00370 0.12051 A2 -0.00028 -0.00028 -0.00013 -0.02936 0.14099 A3 -0.00691 -0.00068 0.00425 -0.02908 -0.01906 D1 -0.00046 -0.00423 0.00035 -0.00244 0.00236 A3 D1 A3 0.14103 D1 0.00251 0.04858 ITU= 1 1 -1 0 -1 1 0 1 Eigenvalues --- 0.04822 0.10490 0.15841 0.16020 0.25074 Eigenvalues --- 0.25145 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.98809 0.01191 Iteration 1 RMS(Cart)= 0.00012245 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25705 -0.00001 0.00001 -0.00015 -0.00014 2.25691 R2 2.25685 0.00003 0.00002 0.00025 0.00027 2.25712 R3 2.25703 -0.00002 0.00002 -0.00018 -0.00016 2.25687 A1 2.09421 0.00002 0.00000 0.00010 0.00010 2.09431 A2 2.09442 0.00000 0.00000 -0.00002 -0.00002 2.09440 A3 2.09455 -0.00001 0.00000 -0.00008 -0.00008 2.09448 D1 -3.14147 -0.00001 -0.00004 -0.00005 -0.00009 -3.14156 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000162 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-7.872268D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1944 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1943 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1944 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9893 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0017 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0091 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -179.9932 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -5.694031 -3.636256 -0.127224 2 1 0 -4.499706 -3.636175 -0.115706 3 1 0 -6.291015 -2.601913 -0.133235 4 1 0 -6.291148 -4.670633 -0.132853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194381 0.000000 3 H 1.194275 2.068524 0.000000 4 H 1.194368 2.068734 2.068720 0.000000 Stoichiometry BH3 Framework group C1[X(BH3)] Deg. of freedom 6 Full point group C1 NOp 1 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 -0.000020 -0.000020 -0.000015 2 1 0 0.628907 1.015359 0.000026 3 1 0 0.565008 -1.052178 0.000026 4 1 0 -1.193816 0.036922 0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3909798 234.3295695 117.1801355 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -6.73048 -0.51765 -0.35682 -0.35679 Alpha virt. eigenvalues -- -0.07458 0.18857 0.18862 0.19192 0.40230 Alpha virt. eigenvalues -- 0.40232 0.46361 0.60780 1.09342 1.14257 Alpha virt. eigenvalues -- 1.14262 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849376 0.401080 0.401089 0.401087 2 H 0.401080 0.628083 -0.023359 -0.023345 3 H 0.401089 -0.023359 0.628063 -0.023343 4 H 0.401087 -0.023345 -0.023343 0.628058 Mulliken charges: 1 1 B -0.052632 2 H 0.017541 3 H 0.017549 4 H 0.017542 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 34.5294 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3140 YY= -9.3143 ZZ= -7.2604 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6844 YY= -0.6848 ZZ= 1.3692 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0776 YYY= -0.0075 ZZZ= -0.0001 XYY= 0.0777 XXY= 0.0071 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5461 YYYY= -23.5440 ZZZZ= -7.4125 XXXY= -0.0003 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8483 XXZZ= -5.3473 YYZZ= -5.3468 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 7.413476332294D+00 E-N=-7.496453940993D+01 KE= 2.612417622241D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RB3LYP|3-21G|B1H3|WD812|02-Feb-201 5|0||# opt b3lyp/3-21g geom=connectivity||BH3 optimisation||0,1|B,-5.6 940307182,-3.6362564331,-0.1272243522|H,-4.4997056627,-3.6361747681,-0 .1157060838|H,-6.2910147257,-2.601912995,-0.1332350322|H,-6.2911476934 ,-4.6706329138,-0.1328526119||Version=EM64W-G09RevD.01|State=1-A|HF=-2 6.4622643|RMSD=4.268e-009|RMSF=1.739e-005|Dipole=-0.0000526,0.0000145, 0.0000362|Quadrupole=-0.50896,-0.5088482,1.0178081,0.0000738,-0.014778 2,0.0002839|PG=C01 [X(B1H3)]||@ IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 02 14:32:36 2015.