Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14616. 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 22-Mar-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\adb3418\1styearlab\H2O.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) 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=1,6=6,7=101,11=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=1,6=6,7=101,11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 0. -0.11081 H 0. -0.78398 0.44325 H 0. 0.78398 0.44325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.96 estimate D2E/DX2 ! ! R2 R(1,3) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.5 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 8 0 0.000000 0.000000 -0.110812 2 1 0 0.000000 -0.783976 0.443248 3 1 0 0.000000 0.783976 0.443248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.960000 0.000000 3 H 0.960000 1.567952 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.110812 2 1 0 0.000000 0.783976 -0.443248 3 1 0 0.000000 -0.783976 -0.443248 --------------------------------------------------------------------- Rotational constants (GHZ): 919.6759329 407.9403306 282.5913741 Standard basis: 6-31G(d,p) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 25 basis functions, 42 primitive gaussians, 25 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1571159688 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 25 RedAO= T EigKep= 4.09D-02 NBF= 12 2 4 7 NBsUse= 25 1.00D-06 EigRej= -1.00D+00 NBFU= 12 2 4 7 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=937289. 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) = -76.4189299891 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0077 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.13400 -0.99453 -0.52634 -0.35965 -0.29032 Alpha virt. eigenvalues -- 0.06722 0.15449 0.77849 0.79540 0.88825 Alpha virt. eigenvalues -- 0.89280 1.01925 1.15973 1.51863 1.57894 Alpha virt. eigenvalues -- 1.66293 2.23120 2.24126 2.48016 2.63303 Alpha virt. eigenvalues -- 2.68274 3.03447 3.32849 3.51472 3.72889 Condensed to atoms (all electrons): 1 2 3 1 O 8.042765 0.288404 0.288404 2 H 0.288404 0.428320 -0.026510 3 H 0.288404 -0.026510 0.428320 Mulliken charges: 1 1 O -0.619573 2 H 0.309786 3 H 0.309786 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 19.0009 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9531 Tot= 1.9531 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1262 YY= -4.0540 ZZ= -6.1132 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3617 YY= 1.7105 ZZ= -0.3487 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0737 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2880 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2049 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.1120 YYYY= -5.9036 ZZZZ= -6.1394 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1310 XXZZ= -1.9156 YYZZ= -1.7463 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.157115968751D+00 E-N=-1.989439760616D+02 KE= 7.583269963851D+01 Symmetry A1 KE= 6.770207411571D+01 Symmetry A2 KE= 1.790738783013D-36 Symmetry B1 KE= 4.585287576299D+00 Symmetry B2 KE= 3.545337946499D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 -0.016380952 2 1 0.000000000 0.003075164 0.008190476 3 1 0.000000000 -0.003075164 0.008190476 ------------------------------------------------------------------- Cartesian Forces: Max 0.016380952 RMS 0.006842812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015353948 RMS 0.009047341 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 A1 R1 0.55473 R2 0.00000 0.55473 A1 0.00000 0.00000 0.16000 ITU= 0 Eigenvalues --- 0.16000 0.55473 0.55473 RFO step: Lambda=-1.47757144D-03 EMin= 1.60000000D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05117195 RMS(Int)= 0.00167715 Iteration 2 RMS(Cart)= 0.00152743 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.75D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81414 0.00222 0.00000 0.00398 0.00398 1.81812 R2 1.81414 0.00222 0.00000 0.00398 0.00398 1.81812 A1 1.91114 -0.01535 0.00000 -0.09508 -0.09508 1.81605 Item Value Threshold Converged? Maximum Force 0.015354 0.000450 NO RMS Force 0.009047 0.000300 NO Maximum Displacement 0.048292 0.001800 NO RMS Displacement 0.051927 0.001200 NO Predicted change in Energy=-7.454880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.136098 2 1 0 0.000000 -0.758421 0.455890 3 1 0 0.000000 0.758421 0.455890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.962108 0.000000 3 H 0.962108 1.516841 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.118398 2 1 0 0.000000 0.758421 -0.473591 3 1 0 0.000000 -0.758421 -0.473591 --------------------------------------------------------------------- Rotational constants (GHZ): 805.6034056 435.8948592 282.8504824 Standard basis: 6-31G(d,p) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 25 basis functions, 42 primitive gaussians, 25 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1491631940 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 25 RedAO= T EigKep= 4.08D-02 NBF= 12 2 4 7 NBsUse= 25 1.00D-06 EigRej= -1.00D+00 NBFU= 12 2 4 7 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\adb3418\1styearlab\H2O.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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 symmetry-blocked form, NReq=937289. 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) = -76.4197175523 A.U. after 9 cycles NFock= 9 Conv=0.31D-09 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 -0.004207003 2 1 0.000000000 -0.002233904 0.002103502 3 1 0.000000000 0.002233904 0.002103502 ------------------------------------------------------------------- Cartesian Forces: Max 0.004207003 RMS 0.002014640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003055257 RMS 0.002512312 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= -7.88D-04 DEPred=-7.45D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.53D-02 DXNew= 5.0454D-01 2.8575D-01 Trust test= 1.06D+00 RLast= 9.53D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.55190 R2 -0.00283 0.55190 A1 0.03183 0.03183 0.15872 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15360 0.55419 0.55473 RFO step: Lambda=-3.49598898D-05 EMin= 1.53596707D-01 Quartic linear search produced a step of 0.04954. Iteration 1 RMS(Cart)= 0.00375623 RMS(Int)= 0.00001128 Iteration 2 RMS(Cart)= 0.00001272 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.01D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81812 0.00306 0.00020 0.00567 0.00587 1.82399 R2 1.81812 0.00306 0.00020 0.00567 0.00587 1.82399 A1 1.81605 -0.00052 -0.00471 -0.00064 -0.00535 1.81070 Item Value Threshold Converged? Maximum Force 0.003055 0.000450 NO RMS Force 0.002512 0.000300 NO Maximum Displacement 0.004971 0.001800 NO RMS Displacement 0.003756 0.001200 NO Predicted change in Energy=-1.943654D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.138728 2 1 0 0.000000 -0.759278 0.457206 3 1 0 0.000000 0.759278 0.457206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.965215 0.000000 3 H 0.965215 1.518555 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.119187 2 1 0 0.000000 0.759278 -0.476747 3 1 0 0.000000 -0.759278 -0.476747 --------------------------------------------------------------------- Rotational constants (GHZ): 794.9702376 434.9113813 281.1177912 Standard basis: 6-31G(d,p) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 25 basis functions, 42 primitive gaussians, 25 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1204415453 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 25 RedAO= T EigKep= 4.10D-02 NBF= 12 2 4 7 NBsUse= 25 1.00D-06 EigRej= -1.00D+00 NBFU= 12 2 4 7 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\adb3418\1styearlab\H2O.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=937289. 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) = -76.4197373997 A.U. after 7 cycles NFock= 7 Conv=0.97D-09 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 -0.000125911 2 1 0.000000000 -0.000076365 0.000062956 3 1 0.000000000 0.000076365 0.000062956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125911 RMS 0.000062755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098941 RMS 0.000080824 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.98D-05 DEPred=-1.94D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.88D-03 DXNew= 5.0454D-01 2.9637D-02 Trust test= 1.02D+00 RLast= 9.88D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 R1 0.54263 R2 -0.01211 0.54263 A1 0.02962 0.02962 0.16052 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15583 0.53520 0.55473 RFO step: Lambda= 0.00000000D+00 EMin= 1.55832810D-01 Quartic linear search produced a step of 0.03198. Iteration 1 RMS(Cart)= 0.00011939 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.42D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82399 0.00010 0.00019 0.00001 0.00019 1.82419 R2 1.82399 0.00010 0.00019 0.00001 0.00019 1.82419 A1 1.81070 0.00000 -0.00017 0.00007 -0.00010 1.81060 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.000129 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-1.920193D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9652 -DE/DX = 0.0001 ! ! R2 R(1,3) 0.9652 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 103.7454 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.138728 2 1 0 0.000000 -0.759278 0.457206 3 1 0 0.000000 0.759278 0.457206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.965215 0.000000 3 H 0.965215 1.518555 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.119187 2 1 0 0.000000 0.759278 -0.476747 3 1 0 0.000000 -0.759278 -0.476747 --------------------------------------------------------------------- Rotational constants (GHZ): 794.9702376 434.9113813 281.1177912 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.13799 -0.99736 -0.51503 -0.37102 -0.29197 Alpha virt. eigenvalues -- 0.06538 0.15127 0.75691 0.80557 0.89135 Alpha virt. eigenvalues -- 0.89354 1.01558 1.17538 1.52951 1.53770 Alpha virt. eigenvalues -- 1.64365 2.23883 2.26829 2.45030 2.64115 Alpha virt. eigenvalues -- 2.66686 3.02806 3.30740 3.53165 3.69299 Condensed to atoms (all electrons): 1 2 3 1 O 8.041870 0.283988 0.283988 2 H 0.283988 0.439563 -0.028474 3 H 0.283988 -0.028474 0.439563 Mulliken charges: 1 1 O -0.609846 2 H 0.304923 3 H 0.304923 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 19.0908 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0428 Tot= 2.0428 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1376 YY= -4.2969 ZZ= -5.9758 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3341 YY= 1.5065 ZZ= -0.1724 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1613 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2979 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.1939 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.1251 YYYY= -6.1217 ZZZZ= -6.2898 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1265 XXZZ= -1.9555 YYZZ= -1.7369 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.120441545270D+00 E-N=-1.988520190445D+02 KE= 7.582674420187D+01 Symmetry A1 KE= 6.767623361412D+01 Symmetry A2 KE= 1.719579786542D-36 Symmetry B1 KE= 4.592864580523D+00 Symmetry B2 KE= 3.557646007229D+00 1|1| IMPERIAL COLLEGE-SKLB-L4-046|FOpt|RB3LYP|6-31G(d,p)|H2O1|ADB3418| 22-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|O,0.,0.,-0.1387284069|H,0.,-0 .7592776953,0.4572057734|H,0.,0.7592776953,0.4572057734||Version=EM64W -G09RevD.01|State=1-A1|HF=-76.4197374|RMSD=9.722e-010|RMSF=6.276e-005| Dipole=0.,0.,0.8037054|Quadrupole=-0.9918856,1.1200545,-0.1281688,0.,0 .,0.|PG=C02V [C2(O1),SGV(H2)]||@ ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 22 01:43:54 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\adb3418\1styearlab\H2O.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,0.,0.,-0.1387284069 H,0,0.,-0.7592776953,0.4572057734 H,0,0.,0.7592776953,0.4572057734 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9652 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.9652 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 103.7454 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.138728 2 1 0 0.000000 -0.759278 0.457206 3 1 0 0.000000 0.759278 0.457206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.965215 0.000000 3 H 0.965215 1.518555 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.119187 2 1 0 0.000000 0.759278 -0.476747 3 1 0 0.000000 -0.759278 -0.476747 --------------------------------------------------------------------- Rotational constants (GHZ): 794.9702376 434.9113813 281.1177912 Standard basis: 6-31G(d,p) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 25 basis functions, 42 primitive gaussians, 25 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1204415453 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 25 RedAO= T EigKep= 4.10D-02 NBF= 12 2 4 7 NBsUse= 25 1.00D-06 EigRej= -1.00D+00 NBFU= 12 2 4 7 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\adb3418\1styearlab\H2O.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=937289. 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) = -76.4197373997 A.U. after 1 cycles NFock= 1 Conv=0.13D-09 -V/T= 2.0078 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 25 NBasis= 25 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 25 NOA= 5 NOB= 5 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=914458. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.11D-15 1.11D-08 XBig12= 3.34D+00 1.28D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.11D-15 1.11D-08 XBig12= 3.93D-01 3.17D-01. 9 vectors produced by pass 2 Test12= 1.11D-15 1.11D-08 XBig12= 3.68D-03 3.04D-02. 9 vectors produced by pass 3 Test12= 1.11D-15 1.11D-08 XBig12= 5.37D-06 9.24D-04. 7 vectors produced by pass 4 Test12= 1.11D-15 1.11D-08 XBig12= 5.39D-09 2.76D-05. 4 vectors produced by pass 5 Test12= 1.11D-15 1.11D-08 XBig12= 2.01D-12 6.04D-07. 1 vectors produced by pass 6 Test12= 1.11D-15 1.11D-08 XBig12= 6.06D-16 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 2.63D-16 Solved reduced A of dimension 48 with 9 vectors. Isotropic polarizability for W= 0.000000 5.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.13799 -0.99736 -0.51503 -0.37102 -0.29197 Alpha virt. eigenvalues -- 0.06538 0.15127 0.75691 0.80557 0.89135 Alpha virt. eigenvalues -- 0.89354 1.01558 1.17538 1.52951 1.53770 Alpha virt. eigenvalues -- 1.64365 2.23883 2.26829 2.45030 2.64115 Alpha virt. eigenvalues -- 2.66686 3.02806 3.30740 3.53165 3.69299 Condensed to atoms (all electrons): 1 2 3 1 O 8.041870 0.283988 0.283988 2 H 0.283988 0.439563 -0.028474 3 H 0.283988 -0.028474 0.439563 Mulliken charges: 1 1 O -0.609846 2 H 0.304923 3 H 0.304923 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 APT charges: 1 1 O -0.481651 2 H 0.240825 3 H 0.240825 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.000000 Electronic spatial extent (au): = 19.0908 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0428 Tot= 2.0428 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1376 YY= -4.2969 ZZ= -5.9758 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3341 YY= 1.5065 ZZ= -0.1724 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1613 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2979 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.1939 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.1251 YYYY= -6.1217 ZZZZ= -6.2898 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.1265 XXZZ= -1.9555 YYZZ= -1.7369 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.120441545270D+00 E-N=-1.988520189922D+02 KE= 7.582674417704D+01 Symmetry A1 KE= 6.767623360206D+01 Symmetry A2 KE= 1.719579766357D-36 Symmetry B1 KE= 4.592864572608D+00 Symmetry B2 KE= 3.557646002371D+00 Exact polarizability: 2.994 0.000 7.508 0.000 0.000 5.558 Approx polarizability: 3.295 0.000 9.173 0.000 0.000 6.978 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -34.5476 -33.7017 -30.4268 -0.0007 0.0013 0.0017 Low frequencies --- 1664.9991 3801.0493 3914.2274 Diagonal vibrational polarizability: 0.0000000 0.0355642 0.6859575 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 A1 B2 Frequencies -- 1664.9991 3801.0493 3914.2274 Red. masses -- 1.0827 1.0452 1.0811 Frc consts -- 1.7684 8.8969 9.7591 IR Inten -- 70.3477 1.6431 20.2475 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.07 0.00 2 1 0.00 -0.43 -0.56 0.00 0.58 -0.40 0.00 -0.55 0.44 3 1 0.00 0.43 -0.56 0.00 -0.58 -0.40 0.00 -0.55 -0.44 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 18.01056 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2.27020 4.14968 6.41988 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 38.15251 20.87243 13.49151 Rotational constants (GHZ): 794.97024 434.91138 281.11779 Zero-point vibrational energy 56106.5 (Joules/Mol) 13.40978 (Kcal/Mol) Vibrational temperatures: 2395.56 5468.86 5631.69 (Kelvin) Zero-point correction= 0.021370 (Hartree/Particle) Thermal correction to Energy= 0.024205 Thermal correction to Enthalpy= 0.025149 Thermal correction to Gibbs Free Energy= 0.003713 Sum of electronic and zero-point Energies= -76.398368 Sum of electronic and thermal Energies= -76.395533 Sum of electronic and thermal Enthalpies= -76.394588 Sum of electronic and thermal Free Energies= -76.416024 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.189 6.003 45.116 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.608 Rotational 0.889 2.981 10.502 Vibrational 13.411 0.042 0.006 Q Log10(Q) Ln(Q) Total Bot 0.195922D-01 -1.707918 -3.932626 Total V=0 0.132284D+09 8.121506 18.700458 Vib (Bot) 0.148155D-09 -9.829283 -22.632760 Vib (V=0) 0.100032D+01 0.000141 0.000324 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.300432D+07 6.477746 14.915562 Rotational 0.440168D+02 1.643619 3.784572 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 -0.000125911 2 1 0.000000000 -0.000076365 0.000062956 3 1 0.000000000 0.000076365 0.000062956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125911 RMS 0.000062755 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098941 RMS 0.000080824 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 A1 R1 0.53477 R2 -0.00731 0.53477 A1 0.03252 0.03252 0.16728 ITU= 0 Eigenvalues --- 0.16150 0.53323 0.54208 Angle between quadratic step and forces= 18.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011955 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.42D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.82399 0.00010 0.00000 0.00019 0.00019 1.82419 R2 1.82399 0.00010 0.00000 0.00019 0.00019 1.82419 A1 1.81070 0.00000 0.00000 -0.00010 -0.00010 1.81060 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.000128 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-1.939669D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9652 -DE/DX = 0.0001 ! ! R2 R(1,3) 0.9652 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 103.7454 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKLB-L4-046|Freq|RB3LYP|6-31G(d,p)|H2O1|ADB3418| 22-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||Title Card Required||0,1|O,0.,0.,-0.1387284069|H,0.,- 0.7592776953,0.4572057734|H,0.,0.7592776953,0.4572057734||Version=EM64 W-G09RevD.01|State=1-A1|HF=-76.4197374|RMSD=1.273e-010|RMSF=6.276e-005 |ZeroPoint=0.0213698|Thermal=0.0242049|Dipole=0.,0.,0.8037054|DipoleDe riv=-0.7136701,0.,0.,0.,-0.4073892,0.,0.,0.,-0.3238935,0.356835,0.,0., 0.,0.2036946,0.0876357,0.,0.1201958,0.1619468,0.356835,0.,0.,0.,0.2036 946,-0.0876357,0.,-0.1201958,0.1619468|Polar=2.9936943,0.,7.5079587,0. ,0.,5.5578882|PG=C02V [C2(O1),SGV(H2)]|NImag=0||-0.00007694,0.,0.67084 396,0.,0.,0.45724663,0.00003847,0.,0.,-0.00003689,0.,-0.33542198,0.198 88705,0.,0.36738006,0.,0.26329503,-0.22862332,0.,-0.23109104,0.2176153 4,0.00003847,0.,0.,-0.00000158,0.,0.,-0.00003689,0.,-0.33542198,-0.198 88705,0.,-0.03195808,-0.03220399,0.,0.36738006,0.,-0.26329503,-0.22862 332,0.,0.03220399,0.01100798,0.,0.23109104,0.21761534||0.,0.,0.0001259 1,0.,0.00007636,-0.00006296,0.,-0.00007636,-0.00006296|||@ ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 22 01:44:08 2019.