Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2840. 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 03-Feb-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\ZYT_bh3_opt C1 321g.chk Default route: MaxDisk=10GB ----------------------------------------------------------- # opt b3lyp/3-21g geom=connectivity integral=grid=ultrafine ----------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-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=4/3(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=-5,75=-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=4/3(-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 -1.30596 -0.60137 -0.01309 H 0.19382 -0.60137 0.03927 H -2.05584 0.69766 0. H -2.05584 -1.90041 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5007 estimate D2E/DX2 ! ! R2 R(1,3) 1.5 estimate D2E/DX2 ! ! R3 R(1,4) 1.5 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.9547 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.9547 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 176.5377 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 -1.305956 -0.601375 -0.013089 2 1 0 0.193815 -0.601375 0.039268 3 1 0 -2.055842 0.697664 0.000000 4 1 0 -2.055842 -1.900413 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.500685 0.000000 3 H 1.500000 2.598076 0.000000 4 H 1.500000 2.598076 2.598076 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. 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 -0.000343 0.000006 -0.009811 2 1 0 1.500095 -0.027250 -0.009847 3 1 0 -0.725597 1.312433 0.029451 4 1 0 -0.772785 -1.285214 0.029451 --------------------------------------------------------------------- Rotational constants (GHZ): 148.5083354 148.5083129 74.2896389 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 5.9020079386 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= 7.13D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=888911. 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) = -26.3828026211 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0350 ********************************************************************** 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 -- -6.81241 -0.47600 -0.32820 -0.32807 Alpha virt. eigenvalues -- -0.08784 0.04388 0.10587 0.10607 0.43532 Alpha virt. eigenvalues -- 0.43537 0.43715 0.71983 0.96021 1.01383 Alpha virt. eigenvalues -- 1.01383 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.980732 0.349293 0.349345 0.349345 2 H 0.349293 0.665295 -0.012054 -0.012054 3 H 0.349345 -0.012054 0.665159 -0.012049 4 H 0.349345 -0.012054 -0.012049 0.665159 Mulliken charges: 1 1 B -0.028716 2 H 0.009520 3 H 0.009598 4 H 0.009598 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 45.3475 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0020 Y= 0.0000 Z= -0.0416 Tot= 0.0416 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.1185 YY= -10.1171 ZZ= -8.3305 XY= 0.0000 XZ= 0.0313 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5964 YY= -0.5951 ZZ= 1.1915 XY= 0.0000 XZ= 0.0313 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6229 YYY= 0.0340 ZZZ= -0.0692 XYY= -0.6237 XXY= -0.0340 XXZ= 0.0215 XZZ= -0.0035 YZZ= 0.0001 YYZ= 0.0434 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -33.6317 YYYY= -33.6316 ZZZZ= -9.3204 XXXY= -0.0002 XXXZ= 0.2204 YYYX= 0.0002 YYYZ= -0.0013 ZZZX= 0.2416 ZZZY= -0.0044 XXYY= -11.2137 XXZZ= -7.7181 YYZZ= -7.7161 XXYZ= -0.0031 YYXZ= 0.0237 ZZXY= 0.0000 N-N= 5.902007938597D+00 E-N=-7.130739427130D+01 KE= 2.549118291881D+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 -0.000017253 -0.000000064 0.006720002 2 1 -0.070993118 -0.000000032 -0.003478959 3 1 0.035505142 -0.061505525 -0.001620500 4 1 0.035505229 0.061505621 -0.001620543 ------------------------------------------------------------------- Cartesian Forces: Max 0.070993118 RMS 0.035578135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071071276 RMS 0.046518084 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 0.11315 R2 0.00000 0.11333 R3 0.00000 0.00000 0.11333 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 --- 0.00244 0.11315 0.11333 0.11333 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-7.88767074D-02 EMin= 2.44401186D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.468 Iteration 1 RMS(Cart)= 0.11333823 RMS(Int)= 0.00035019 Iteration 2 RMS(Cart)= 0.00023356 RMS(Int)= 0.00001896 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83588 -0.07107 0.00000 -0.17338 -0.17338 2.66251 R2 2.83459 -0.07103 0.00000 -0.17312 -0.17312 2.66147 R3 2.83459 -0.07103 0.00000 -0.17312 -0.17312 2.66147 A1 2.09360 0.00000 0.00000 0.00016 0.00013 2.09374 A2 2.09360 0.00009 0.00000 0.00033 0.00030 2.09391 A3 2.09440 0.00004 0.00000 0.00025 0.00022 2.09461 D1 3.08116 0.00246 0.00000 0.01415 0.01415 3.09531 Item Value Threshold Converged? Maximum Force 0.071071 0.000450 NO RMS Force 0.046518 0.000300 NO Maximum Displacement 0.173012 0.001800 NO RMS Displacement 0.113352 0.001200 NO Predicted change in Energy=-3.185237D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.306008 -0.601404 -0.007572 2 1 0 0.102261 -0.601325 0.035831 3 1 0 -2.010005 0.618395 -0.001039 4 1 0 -2.010073 -1.821164 -0.001041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.408938 0.000000 3 H 1.408391 2.439416 0.000000 4 H 1.408391 2.439534 2.439559 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 -0.000077 0.000129 -0.007057 2 1 0 0.599388 -1.274781 0.011754 3 1 0 0.804385 1.156006 0.011764 4 1 0 -1.403389 0.118132 0.011765 --------------------------------------------------------------------- Rotational constants (GHZ): 168.4880927 168.4636775 84.2615361 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 6.2860070605 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= 6.06D-02 NBF= 15 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 15 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\ZYT_bh3_opt C1 321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.849034 0.004746 0.007327 0.528266 Ang= 63.79 deg. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=888911. 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) = -26.4175463106 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0305 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 0.000036644 0.000010399 0.005076215 2 1 -0.061475333 -0.000007805 -0.002765043 3 1 0.030715332 -0.053233120 -0.001155617 4 1 0.030723358 0.053230526 -0.001155556 ------------------------------------------------------------------- Cartesian Forces: Max 0.061475333 RMS 0.030781370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061531336 RMS 0.040259688 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= -3.47D-02 DEPred=-3.19D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0099D-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 0.09370 R2 -0.01940 0.09398 R3 -0.01940 -0.01936 0.09397 A1 0.00007 0.00007 0.00007 0.16000 A2 0.00003 0.00003 0.00003 0.00000 0.16000 A3 0.00001 0.00001 0.00001 0.00000 0.00000 D1 -0.00080 -0.00080 -0.00080 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00234 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)= 0.13095904 RMS(Int)= 0.09592634 Iteration 2 RMS(Cart)= 0.09592649 RMS(Int)= 0.00012643 Iteration 3 RMS(Cart)= 0.00003203 RMS(Int)= 0.00011368 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66251 -0.06153 -0.34675 0.00000 -0.34675 2.31575 R2 2.66147 -0.06146 -0.34623 0.00000 -0.34623 2.31524 R3 2.66147 -0.06147 -0.34623 0.00000 -0.34623 2.31524 A1 2.09374 0.00001 0.00027 0.00000 0.00009 2.09383 A2 2.09391 0.00005 0.00060 0.00000 0.00043 2.09433 A3 2.09461 0.00001 0.00044 0.00000 0.00026 2.09488 D1 3.09531 0.00201 0.02830 0.00000 0.02830 3.12362 Item Value Threshold Converged? Maximum Force 0.061531 0.000450 NO RMS Force 0.040260 0.000300 NO Maximum Displacement 0.346224 0.001800 NO RMS Displacement 0.226772 0.001200 NO Predicted change in Energy=-5.401080D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.306081 -0.601452 0.001774 2 1 0 -0.080952 -0.601246 0.029518 3 1 0 -1.918307 0.459779 -0.002555 4 1 0 -1.918485 -1.662580 -0.002559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.225443 0.000000 3 H 1.225174 2.121951 0.000000 4 H 1.225173 2.122259 2.122359 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 -0.000076 0.000080 -0.002384 2 1 0 0.482704 -1.126238 0.003971 3 1 0 0.734299 0.980745 0.003973 4 1 0 -1.216621 0.145091 0.003974 --------------------------------------------------------------------- Rotational constants (GHZ): 222.7284598 222.6255109 111.3431887 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 7.2263917263 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= 4.03D-02 NBF= 15 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 15 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\ZYT_bh3_opt C1 321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 0.000001 0.000000 0.017345 Ang= 1.99 deg. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=888911. 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) = -26.4610085980 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0163 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 0.000121065 0.000024473 0.001536193 2 1 -0.013915242 -0.000020213 -0.000754597 3 1 0.006886739 -0.011992299 -0.000391036 4 1 0.006907438 0.011988038 -0.000390561 ------------------------------------------------------------------- Cartesian Forces: Max 0.013915242 RMS 0.006949536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013928762 RMS 0.009081966 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 0.12116 R2 0.00804 0.12139 R3 0.00803 0.00806 0.12138 A1 0.00004 0.00004 0.00004 0.16000 A2 0.00002 0.00002 0.00002 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 -0.00102 -0.00102 -0.00102 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00233 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.11321 0.11333 0.13742 0.16000 Eigenvalues --- 0.16000 RFO step: Lambda=-2.22489960D-05 EMin= 2.31517208D-03 Quartic linear search produced a step of 0.17356. Iteration 1 RMS(Cart)= 0.04448865 RMS(Int)= 0.00155702 Iteration 2 RMS(Cart)= 0.00095481 RMS(Int)= 0.00100134 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00100134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31575 -0.01393 -0.06018 0.00021 -0.05997 2.25578 R2 2.31524 -0.01383 -0.06009 0.00108 -0.05901 2.25623 R3 2.31524 -0.01383 -0.06009 0.00101 -0.05908 2.25616 A1 2.09383 0.00004 0.00002 0.00079 -0.00073 2.09310 A2 2.09433 0.00001 0.00007 0.00047 -0.00098 2.09335 A3 2.09488 -0.00003 0.00005 0.00026 -0.00122 2.09365 D1 3.12362 0.00088 0.00491 0.09739 0.10219 -3.05738 Item Value Threshold Converged? Maximum Force 0.013929 0.000450 NO RMS Force 0.009082 0.000300 NO Maximum Displacement 0.059951 0.001800 NO RMS Displacement 0.044964 0.001200 NO Predicted change in Energy=-1.801666D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.306354 -0.601420 0.028317 2 1 0 -0.112677 -0.601320 0.020119 3 1 0 -1.902363 0.432371 -0.011126 4 1 0 -1.902431 -1.635129 -0.011131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193706 0.000000 3 H 1.193945 2.066995 0.000000 4 H 1.193909 2.067114 2.067500 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 -0.000023 0.000006 0.010888 2 1 0 0.135346 -1.185644 -0.018146 3 1 0 0.959477 0.709951 -0.018146 4 1 0 -1.094706 0.475661 -0.018149 --------------------------------------------------------------------- Rotational constants (GHZ): 234.5420431 234.4038216 117.3453263 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 7.4167328216 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= 3.71D-02 NBF= 15 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 15 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\ZYT_bh3_opt C1 321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989420 -0.000002 -0.000001 0.145077 Ang= -16.68 deg. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=888911. 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) = -26.4620860720 A.U. after 7 cycles NFock= 7 Conv=0.67D-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 0.000033043 0.000024973 -0.006450582 2 1 0.000343551 -0.000008838 0.002154754 3 1 -0.000188770 0.000216212 0.002148138 4 1 -0.000187824 -0.000232346 0.002147689 ------------------------------------------------------------------- Cartesian Forces: Max 0.006450582 RMS 0.002155835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004214695 RMS 0.001604343 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= -1.08D-03 DEPred=-1.80D-03 R= 5.98D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 8.4853D-01 4.3490D-01 Trust test= 5.98D-01 RLast= 1.45D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14242 R2 0.02878 0.14163 R3 0.02883 0.02835 0.14173 A1 -0.00087 -0.00086 -0.00086 0.15999 A2 -0.00007 -0.00007 -0.00007 -0.00002 0.15999 A3 -0.00025 -0.00026 -0.00026 -0.00002 -0.00001 D1 -0.02265 -0.02231 -0.02234 0.00012 -0.00024 A3 D1 A3 0.15998 D1 -0.00024 0.01076 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00337 0.11321 0.11333 0.15999 0.16000 Eigenvalues --- 0.20694 RFO step: Lambda=-2.59456218D-03 EMin= 3.37035271D-03 Quartic linear search produced a step of -0.14784. Iteration 1 RMS(Cart)= 0.06180695 RMS(Int)= 0.17041840 Iteration 2 RMS(Cart)= 0.04135041 RMS(Int)= 0.09803082 Iteration 3 RMS(Cart)= 0.04060164 RMS(Int)= 0.04331536 Iteration 4 RMS(Cart)= 0.01069580 RMS(Int)= 0.03984910 Iteration 5 RMS(Cart)= 0.00076546 RMS(Int)= 0.03983616 Iteration 6 RMS(Cart)= 0.00005363 RMS(Int)= 0.03983609 Iteration 7 RMS(Cart)= 0.00000374 RMS(Int)= 0.03983609 Iteration 8 RMS(Cart)= 0.00000026 RMS(Int)= 0.03983609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25578 0.00033 0.00887 -0.08070 -0.07183 2.18395 R2 2.25623 0.00021 0.00872 -0.08043 -0.07170 2.18453 R3 2.25616 0.00022 0.00873 -0.08040 -0.07167 2.18449 A1 2.09310 -0.00001 0.00011 0.01530 -0.04898 2.04413 A2 2.09335 0.00017 0.00014 0.01596 -0.03916 2.05419 A3 2.09365 0.00014 0.00018 0.01548 -0.03961 2.05405 D1 -3.05738 -0.00421 -0.01511 -0.63994 -0.62581 2.60000 Item Value Threshold Converged? Maximum Force 0.004215 0.000450 NO RMS Force 0.001604 0.000300 NO Maximum Displacement 0.302652 0.001800 NO RMS Displacement 0.147197 0.001200 NO Predicted change in Energy=-1.526546D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.304300 -0.602873 -0.131839 2 1 0 -0.166845 -0.598867 0.072640 3 1 0 -1.874603 0.387376 0.042810 4 1 0 -1.878077 -1.591135 0.042568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.155695 0.000000 3 H 1.156002 1.972309 0.000000 4 H 1.155984 1.978337 1.978514 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 -0.000875 -0.000036 -0.069195 2 1 0 0.560665 -0.993179 0.115112 3 1 0 0.585581 0.978972 0.115069 4 1 0 -1.141870 0.014386 0.115796 --------------------------------------------------------------------- Rotational constants (GHZ): 247.6155853 245.6593846 128.3766441 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 7.6703682274 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= 3.06D-02 NBF= 15 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 15 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\ZYT_bh3_opt C1 321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980322 -0.000027 -0.000169 -0.197405 Ang= -22.77 deg. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=888911. 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) = -26.4521859840 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0081 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 -0.000559705 0.000376541 0.034412422 2 1 0.023878409 -0.000339102 -0.011039929 3 1 -0.011844489 0.020189006 -0.011688334 4 1 -0.011474214 -0.020226444 -0.011684159 ------------------------------------------------------------------- Cartesian Forces: Max 0.034412422 RMS 0.016428214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028461445 RMS 0.018125966 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= 9.90D-03 DEPred=-1.53D-03 R=-6.49D+00 Trust test=-6.49D+00 RLast= 6.42D-01 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16002 R2 0.04632 0.15911 R3 0.04624 0.04570 0.15895 A1 -0.00157 -0.00196 -0.00191 0.13144 A2 0.00579 0.00545 0.00544 -0.02265 0.14437 A3 0.00563 0.00529 0.00528 -0.02277 -0.01571 D1 0.00434 0.00451 0.00428 -0.00723 0.00383 A3 D1 A3 0.14421 D1 0.00384 0.05079 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 -0.89241. Iteration 1 RMS(Cart)= 0.06913296 RMS(Int)= 0.13539837 Iteration 2 RMS(Cart)= 0.04329488 RMS(Int)= 0.06016666 Iteration 3 RMS(Cart)= 0.03368439 RMS(Int)= 0.00397411 Iteration 4 RMS(Cart)= 0.00156261 RMS(Int)= 0.00364245 Iteration 5 RMS(Cart)= 0.00000076 RMS(Int)= 0.00364245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18395 0.02155 0.06410 0.00000 0.06410 2.24805 R2 2.18453 0.02137 0.06399 0.00000 0.06399 2.24851 R3 2.18449 0.02122 0.06396 0.00000 0.06396 2.24845 A1 2.04413 -0.00028 0.04371 0.00000 0.04927 2.09340 A2 2.05419 0.00769 0.03495 0.00000 0.04051 2.09470 A3 2.05405 0.00769 0.03534 0.00000 0.04091 2.09496 D1 2.60000 0.02846 0.55848 0.00000 0.55856 -3.12463 Item Value Threshold Converged? Maximum Force 0.028461 0.000450 NO RMS Force 0.018126 0.000300 NO Maximum Displacement 0.269757 0.001800 NO RMS Displacement 0.132282 0.001200 NO Predicted change in Energy=-4.513170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.306131 -0.601576 0.010910 2 1 0 -0.116609 -0.601058 0.025893 3 1 0 -1.900327 0.429172 -0.005270 4 1 0 -1.900758 -1.632036 -0.005354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.189617 0.000000 3 H 1.189863 2.060097 0.000000 4 H 1.189829 2.060844 2.061208 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 -0.000112 0.000010 0.002184 2 1 0 0.419815 -1.113011 -0.003639 3 1 0 0.754864 0.919658 -0.003639 4 1 0 -1.174121 0.193301 -0.003642 --------------------------------------------------------------------- Rotational constants (GHZ): 236.3116231 236.0117330 118.0852309 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 7.4419721518 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= 3.68D-02 NBF= 15 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 15 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\ZYT_bh3_opt C1 321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992400 0.000001 0.000003 -0.123057 Ang= 14.14 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997163 0.000006 0.000175 0.075269 Ang= 8.63 deg. Keep R1 ints in memory in canonical form, NReq=888911. 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) = -26.4622277573 A.U. after 7 cycles NFock= 7 Conv=0.21D-08 -V/T= 2.0124 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 -0.000040339 0.000069371 -0.001277916 2 1 0.002316902 -0.000047479 0.000465976 3 1 -0.001159616 0.001876075 0.000405753 4 1 -0.001116948 -0.001897967 0.000406188 ------------------------------------------------------------------- Cartesian Forces: Max 0.002316902 RMS 0.001199680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002322566 RMS 0.001501634 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 0.15811 R2 0.04430 0.15698 R3 0.04425 0.04360 0.15687 A1 0.00352 0.00313 0.00314 0.13032 A2 -0.00048 -0.00076 -0.00075 -0.02241 0.14473 A3 -0.00066 -0.00094 -0.00093 -0.02252 -0.01536 D1 0.00132 0.00145 0.00124 -0.00009 -0.00016 A3 D1 A3 0.14455 D1 -0.00016 0.04957 ITU= 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04955 0.11321 0.11333 0.15956 0.16000 Eigenvalues --- 0.24583 RFO step: Lambda=-7.70585774D-05 EMin= 4.95530116D-02 Quartic linear search produced a step of 0.01914. Iteration 1 RMS(Cart)= 0.00715297 RMS(Int)= 0.00005083 Iteration 2 RMS(Cart)= 0.00002479 RMS(Int)= 0.00003826 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24805 0.00232 -0.00015 0.00999 0.00985 2.25790 R2 2.24851 0.00220 -0.00015 0.00907 0.00892 2.25744 R3 2.24845 0.00220 -0.00015 0.00903 0.00888 2.25733 A1 2.09340 0.00008 0.00001 0.00012 0.00007 2.09347 A2 2.09470 -0.00002 0.00003 0.00013 0.00010 2.09480 A3 2.09496 -0.00005 0.00002 -0.00001 -0.00004 2.09491 D1 -3.12463 -0.00085 -0.00129 -0.01656 -0.01785 3.14071 Item Value Threshold Converged? Maximum Force 0.002323 0.000450 NO RMS Force 0.001502 0.000300 NO Maximum Displacement 0.009625 0.001800 NO RMS Displacement 0.007145 0.001200 NO Predicted change in Energy=-3.860606D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.306154 -0.601585 0.006313 2 1 0 -0.111515 -0.601055 0.027513 3 1 0 -1.902863 0.433241 -0.003782 4 1 0 -1.903293 -1.636099 -0.003866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194827 0.000000 3 H 1.194583 2.068738 0.000000 4 H 1.194528 2.069485 2.069341 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 -0.000144 0.000022 -0.000114 2 1 0 0.689812 -0.975464 0.000190 3 1 0 0.500574 1.084600 0.000190 4 1 0 -1.189664 -0.109244 0.000190 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3443104 234.1370158 117.1203205 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 7.4115838472 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: "\\icnas3.cc.ic.ac.uk\yz13712\Desktop\3rdyearlab\ZYT_bh3_opt C1 321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991894 0.000000 0.000000 -0.127068 Ang= 14.60 deg. Keep R1 ints in memory in canonical form, NReq=888911. 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) = -26.4622637115 A.U. after 7 cycles NFock= 7 Conv=0.14D-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 0.000161345 0.000079799 0.000070656 2 1 -0.000227940 -0.000048843 -0.000026619 3 1 0.000013853 -0.000123783 -0.000022367 4 1 0.000052742 0.000092826 -0.000021670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227940 RMS 0.000100136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228398 RMS 0.000111335 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 5 4 6 7 DE= -3.60D-05 DEPred=-3.86D-05 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 4.2426D-01 7.1873D-02 Trust test= 9.31D-01 RLast= 2.40D-02 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16644 R2 0.04965 0.15992 R3 0.04942 0.04638 0.15950 A1 -0.00044 -0.00084 -0.00083 0.12801 A2 0.00121 0.00085 0.00084 -0.02302 0.14650 A3 0.00105 0.00073 0.00073 -0.02312 -0.01357 D1 -0.00170 0.00082 0.00076 -0.00098 0.00137 A3 D1 A3 0.14635 D1 0.00131 0.04993 ITU= 1 0 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04984 0.11333 0.11353 0.16000 0.16036 Eigenvalues --- 0.25912 RFO step: Lambda=-1.16818436D-07 EMin= 4.98353605D-02 Quartic linear search produced a step of -0.06134. Iteration 1 RMS(Cart)= 0.00049486 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25790 -0.00023 -0.00060 -0.00061 -0.00122 2.25668 R2 2.25744 -0.00011 -0.00055 0.00027 -0.00028 2.25716 R3 2.25733 -0.00011 -0.00054 0.00033 -0.00021 2.25712 A1 2.09347 0.00007 0.00000 0.00046 0.00046 2.09393 A2 2.09480 -0.00004 -0.00001 -0.00022 -0.00022 2.09458 A3 2.09491 -0.00004 0.00000 -0.00024 -0.00024 2.09467 D1 3.14071 0.00004 0.00109 -0.00020 0.00090 -3.14158 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.000854 0.001800 YES RMS Displacement 0.000495 0.001200 YES Predicted change in Energy=-2.105295D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1948 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.1946 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.1945 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 119.947 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 120.0233 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0297 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -180.0506 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.306154 -0.601585 0.006313 2 1 0 -0.111515 -0.601055 0.027513 3 1 0 -1.902863 0.433241 -0.003782 4 1 0 -1.903293 -1.636099 -0.003866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194827 0.000000 3 H 1.194583 2.068738 0.000000 4 H 1.194528 2.069485 2.069341 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 -0.000144 0.000022 -0.000114 2 1 0 0.689812 -0.975464 0.000190 3 1 0 0.500574 1.084600 0.000190 4 1 0 -1.189664 -0.109244 0.000190 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3443104 234.1370158 117.1203205 ********************************************************************** 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 -- -6.73057 -0.51760 -0.35686 -0.35670 Alpha virt. eigenvalues -- -0.07460 0.18842 0.18863 0.19177 0.40229 Alpha virt. eigenvalues -- 0.40236 0.46358 0.60794 1.09318 1.14224 Alpha virt. eigenvalues -- 1.14253 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849484 0.401013 0.401032 0.401058 2 H 0.401013 0.628162 -0.023377 -0.023315 3 H 0.401032 -0.023377 0.628128 -0.023319 4 H 0.401058 -0.023315 -0.023319 0.628041 Mulliken charges: 1 1 B -0.052587 2 H 0.017516 3 H 0.017537 4 H 0.017534 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 34.5396 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= 0.0002 Z= -0.0007 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3142 YY= -9.3160 ZZ= -7.2615 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6836 YY= -0.6854 ZZ= 1.3691 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0761 YYY= 0.0219 ZZZ= -0.0009 XYY= 0.0752 XXY= -0.0210 XXZ= 0.0002 XZZ= -0.0005 YZZ= 0.0003 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5569 YYYY= -23.5530 ZZZZ= -7.4145 XXXY= 0.0007 XXXZ= -0.0002 YYYX= 0.0008 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8511 XXZZ= -5.3498 YYZZ= -5.3486 XXYZ= -0.0001 YYXZ= 0.0002 ZZXY= 0.0002 N-N= 7.411583847232D+00 E-N=-7.496005511395D+01 KE= 2.612329242744D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RB3LYP|3-21G|B1H3|YZ13712|03-Feb-2 015|0||# opt b3lyp/3-21g geom=connectivity integral=grid=ultrafine||BH 3 optimisation||0,1|B,-1.3061540907,-0.6015852827,0.00631283|H,-0.1115 151411,-0.6010552657,0.0275132822|H,-1.9028627214,0.4332413904,-0.0037 818851|H,-1.9032927967,-1.636099092,-0.003865617||Version=EM64W-G09Rev D.01|State=1-A|HF=-26.4622637|RMSD=1.377e-009|RMSF=1.001e-004|Dipole=- 0.0002022,-0.0001439,-0.0002768|Quadrupole=-0.5088933,-0.5085037,1.017 397,0.000563,-0.026705,-0.0000463|PG=C01 [X(B1H3)]||@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 03 13:50:08 2015.