Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12628. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Mar-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\adb3418\1styearlab\methanoltry.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 C -2.60062 -1.78019 0. H -2.24396 -2.789 0. H -2.24395 -1.27579 -0.87365 H -3.67062 -1.78017 0. O -2.12394 -1.10608 1.16759 H -1.42415 0.17028 0.49806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,5) 1.43 estimate D2E/DX2 ! ! R5 R(5,6) 1.6022 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4713 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! A7 A(1,5,6) 100.3655 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 126.0293 estimate D2E/DX2 ! ! D2 D(3,1,5,6) 6.0293 estimate D2E/DX2 ! ! D3 D(4,1,5,6) -113.9707 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.600619 -1.780186 0.000000 2 1 0 -2.243965 -2.788996 0.000000 3 1 0 -2.243946 -1.275788 -0.873652 4 1 0 -3.670619 -1.780173 0.000000 5 8 0 -2.123944 -1.106083 1.167590 6 1 0 -1.424149 0.170279 0.498063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747302 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 O 1.430000 2.051796 2.051796 2.051796 0.000000 6 H 2.331622 3.110863 2.155174 3.016448 1.602211 6 6 H 0.000000 Stoichiometry CH4O Framework group C1[X(CH4O)] Deg. of freedom 12 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 6 0 -0.675466 0.049193 0.000000 2 1 0 -1.144107 -0.460400 -0.815838 3 1 0 -0.823238 1.103629 -0.105962 4 1 0 -1.107223 -0.280613 0.921800 5 8 0 0.725358 -0.238194 0.000000 6 1 0 1.324498 1.247778 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 94.6636575 24.6675352 22.2151067 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 38.3580712791 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 9.35D-03 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 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. Keep R1 ints in memory in canonical form, NReq=1711816. 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) = -115.602301558 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17516 -10.21722 -0.96575 -0.66288 -0.45902 Alpha occ. eigenvalues -- -0.43907 -0.40367 -0.31218 -0.25943 Alpha virt. eigenvalues -- -0.10201 0.12872 0.16604 0.18227 0.18655 Alpha virt. eigenvalues -- 0.53293 0.55412 0.55550 0.71951 0.83397 Alpha virt. eigenvalues -- 0.84984 0.85952 0.91325 0.95722 1.02050 Alpha virt. eigenvalues -- 1.06367 1.36394 1.36533 1.47052 1.68213 Alpha virt. eigenvalues -- 1.73805 1.91354 1.97105 1.97559 2.03605 Alpha virt. eigenvalues -- 2.03809 2.05865 2.11348 2.15896 2.57649 Alpha virt. eigenvalues -- 2.57808 2.59043 2.68171 2.83465 2.89827 Alpha virt. eigenvalues -- 2.91587 3.24668 3.45088 3.45625 3.64660 Alpha virt. eigenvalues -- 4.40388 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.708266 0.384166 0.393001 0.383489 0.206999 -0.018431 2 H 0.384166 0.629328 -0.035000 -0.052693 -0.041400 0.004610 3 H 0.393001 -0.035000 0.626876 -0.039433 -0.020119 -0.033567 4 H 0.383489 -0.052693 -0.039433 0.641800 -0.044088 0.003780 5 O 0.206999 -0.041400 -0.020119 -0.044088 8.165398 0.180825 6 H -0.018431 0.004610 -0.033567 0.003780 0.180825 0.684058 Mulliken charges: 1 1 C -0.057489 2 H 0.110990 3 H 0.108242 4 H 0.107145 5 O -0.447615 6 H 0.178726 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.268889 5 O -0.268889 Electronic spatial extent (au): = 89.1395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0353 Y= 1.6948 Z= -0.0295 Tot= 1.9862 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.2031 YY= -11.3292 ZZ= -13.8328 XY= 2.1853 XZ= 0.0353 YZ= -0.0058 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4147 YY= 1.4592 ZZ= -1.0444 XY= 2.1853 XZ= 0.0353 YZ= -0.0058 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.4433 YYY= 1.9102 ZZZ= 0.0724 XYY= 2.6811 XXY= 2.1484 XXZ= -0.0635 XZZ= -0.2628 YZZ= -0.6739 YYZ= -0.1551 XYZ= -0.0420 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -65.4731 YYYY= -23.6640 ZZZZ= -18.8161 XXXY= 2.4243 XXXZ= 0.1052 YYYX= 1.8593 YYYZ= -0.0916 ZZZX= -0.0828 ZZZY= 0.0192 XXYY= -12.8389 XXZZ= -14.4239 YYZZ= -7.9536 XXYZ= 0.0720 YYXZ= 0.1356 ZZXY= 0.0967 N-N= 3.835807127909D+01 E-N=-3.476215415456D+02 KE= 1.144278520734D+02 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 6 0.007183141 0.013896764 0.012759365 2 1 0.006903933 -0.018373594 -0.000513571 3 1 0.000161553 -0.001762161 -0.016415360 4 1 -0.019933214 -0.000492036 -0.002452802 5 8 0.046594830 0.080779741 -0.042167225 6 1 -0.040910243 -0.074048714 0.048789592 ------------------------------------------------------------------- Cartesian Forces: Max 0.080779741 RMS 0.034545483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097245598 RMS 0.027782153 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37230 R2 0.00000 0.37230 R3 0.00000 0.00000 0.37230 R4 0.00000 0.00000 0.00000 0.40989 R5 0.00000 0.00000 0.00000 0.00000 0.09051 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 D1 D2 D3 A6 0.16000 A7 0.00000 0.16000 D1 0.00000 0.00000 0.01295 D2 0.00000 0.00000 0.00000 0.01295 D3 0.00000 0.00000 0.00000 0.00000 0.01295 ITU= 0 Eigenvalues --- 0.01295 0.09051 0.10344 0.10344 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.37230 0.37230 Eigenvalues --- 0.37230 0.40989 RFO step: Lambda=-6.71226304D-02 EMin= 1.29493786D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.05387898 RMS(Int)= 0.02369568 Iteration 2 RMS(Cart)= 0.02007131 RMS(Int)= 0.00009150 Iteration 3 RMS(Cart)= 0.00012143 RMS(Int)= 0.00005662 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01962 0.00000 0.02101 0.02101 2.04302 R2 2.02201 0.01263 0.00000 0.01352 0.01352 2.03552 R3 2.02201 0.01993 0.00000 0.02134 0.02134 2.04335 R4 2.70231 0.01048 0.00000 0.01033 0.01033 2.71264 R5 3.02774 -0.09725 0.00000 -0.29022 -0.29022 2.73752 A1 1.91063 -0.00591 0.00000 -0.01212 -0.01213 1.89850 A2 1.91063 -0.00186 0.00000 -0.00551 -0.00554 1.90509 A3 1.91063 -0.00338 0.00000 -0.00776 -0.00778 1.90286 A4 1.91063 -0.00557 0.00000 -0.01001 -0.01014 1.90049 A5 1.91063 0.01564 0.00000 0.03323 0.03316 1.94379 A6 1.91063 0.00108 0.00000 0.00217 0.00208 1.91272 A7 1.75171 0.02706 0.00000 0.05604 0.05604 1.80775 D1 2.19963 0.00218 0.00000 0.00872 0.00870 2.20832 D2 0.10523 0.00191 0.00000 0.00797 0.00807 0.11330 D3 -1.98916 -0.00150 0.00000 -0.00145 -0.00153 -1.99070 Item Value Threshold Converged? Maximum Force 0.097246 0.000450 NO RMS Force 0.027782 0.000300 NO Maximum Displacement 0.120928 0.001800 NO RMS Displacement 0.066465 0.001200 NO Predicted change in Energy=-2.717506D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591935 -1.762774 -0.009500 2 1 0 -2.230720 -2.781313 0.020784 3 1 0 -2.263143 -1.305465 -0.927663 4 1 0 -3.673017 -1.768985 0.010969 5 8 0 -2.092921 -1.055065 1.135357 6 1 0 -1.455506 0.112656 0.562056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081118 0.000000 3 H 1.077153 1.754631 0.000000 4 H 1.081293 1.762136 1.756025 0.000000 5 O 1.435467 2.059416 2.085120 2.066551 0.000000 6 H 2.266139 3.044502 2.209662 2.960004 1.448636 6 6 H 0.000000 Stoichiometry CH4O Framework group C1[X(CH4O)] Deg. of freedom 12 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 6 0 -0.678133 0.042185 0.000224 2 1 0 -1.131253 -0.495714 -0.820850 3 1 0 -0.890814 1.091976 -0.113632 4 1 0 -1.107573 -0.303117 0.930569 5 8 0 0.735334 -0.208169 0.000347 6 1 0 1.315768 1.119099 -0.000207 --------------------------------------------------------------------- Rotational constants (GHZ): 102.8398762 24.2855840 22.3674144 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 38.4690141611 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 9.59D-03 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\adb3418\1styearlab\methanoltry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.001930 0.000251 -0.007113 Ang= 0.85 deg. 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 canonical form, NReq=1711816. 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) = -115.635015667 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0108 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 6 0.005151639 0.009738179 0.010800789 2 1 0.003738330 -0.010581195 0.000058462 3 1 0.000731042 -0.000345995 -0.011018706 4 1 -0.011580206 -0.000408999 -0.001337241 5 8 0.050069779 0.088664082 -0.046258113 6 1 -0.048110583 -0.087066071 0.047754810 ------------------------------------------------------------------- Cartesian Forces: Max 0.088664082 RMS 0.037495079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110250757 RMS 0.029162684 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.27D-02 DEPred=-2.72D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0070D-01 Trust test= 1.20D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.33217 R2 -0.01694 0.36474 R3 -0.04013 -0.01697 0.33216 R4 -0.03460 -0.01401 -0.03457 0.37919 R5 -0.02801 -0.00428 -0.02748 -0.03509 -0.06730 A1 0.01243 0.00513 0.01243 0.01089 0.01078 A2 0.00360 0.00156 0.00361 0.00304 0.00171 A3 0.00739 0.00307 0.00738 0.00644 0.00600 A4 0.01102 0.00453 0.01102 0.00969 0.00999 A5 -0.03387 -0.01399 -0.03385 -0.02965 -0.02928 A6 -0.00120 -0.00053 -0.00120 -0.00100 -0.00040 A7 -0.06678 -0.02722 -0.06672 -0.05898 -0.06425 D1 -0.00320 -0.00123 -0.00319 -0.00294 -0.00446 D2 -0.00220 -0.00085 -0.00220 -0.00201 -0.00295 D3 0.00371 0.00140 0.00369 0.00344 0.00565 A1 A2 A3 A4 A5 A1 0.15612 A2 -0.00110 0.15967 A3 -0.00230 -0.00066 0.15864 A4 -0.00345 -0.00098 -0.00204 0.15693 A5 0.01058 0.00301 0.00627 0.00940 0.13119 A6 0.00036 0.00011 0.00022 0.00032 -0.00099 A7 0.02096 0.00590 0.01240 0.01864 -0.05707 D1 0.00103 0.00027 0.00060 0.00092 -0.00279 D2 0.00070 0.00019 0.00041 0.00063 -0.00192 D3 -0.00119 -0.00032 -0.00070 -0.00107 0.00325 A6 A7 D1 D2 D3 A6 0.15996 A7 -0.00194 0.04663 D1 -0.00009 -0.00561 0.01266 D2 -0.00006 -0.00385 -0.00020 0.01281 D3 0.00010 0.00656 0.00034 0.00023 0.01254 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.14603 0.01288 0.02831 0.10163 0.10464 Eigenvalues --- 0.15997 0.16000 0.16000 0.31854 0.37205 Eigenvalues --- 0.37230 0.40295 RFO step: Lambda=-1.78993180D-01 EMin=-1.46030257D-01 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.464 Iteration 1 RMS(Cart)= 0.11442888 RMS(Int)= 0.07703456 Iteration 2 RMS(Cart)= 0.04078276 RMS(Int)= 0.02538323 Iteration 3 RMS(Cart)= 0.02048250 RMS(Int)= 0.00016560 Iteration 4 RMS(Cart)= 0.00013809 RMS(Int)= 0.00013639 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04302 0.01122 0.00000 -0.03895 -0.03895 2.00406 R2 2.03552 0.00947 0.00000 -0.00596 -0.00596 2.02956 R3 2.04335 0.01156 0.00000 -0.03822 -0.03822 2.00513 R4 2.71264 0.00266 0.00000 -0.04609 -0.04609 2.66655 R5 2.73752 -0.11025 0.00000 -0.47793 -0.47793 2.25960 A1 1.89850 -0.00320 0.00000 0.02098 0.02096 1.91946 A2 1.90509 -0.00115 0.00000 0.00686 0.00675 1.91184 A3 1.90286 -0.00179 0.00000 0.01355 0.01348 1.91634 A4 1.90049 -0.00314 0.00000 0.01785 0.01753 1.91802 A5 1.94379 0.00826 0.00000 -0.05858 -0.05875 1.88504 A6 1.91272 0.00085 0.00000 0.00046 0.00025 1.91297 A7 1.80775 0.01216 0.00000 -0.12877 -0.12877 1.67898 D1 2.20832 0.00140 0.00000 -0.00631 -0.00638 2.20194 D2 0.11330 0.00138 0.00000 -0.00461 -0.00437 0.10893 D3 -1.99070 -0.00057 0.00000 0.01048 0.01031 -1.98039 Item Value Threshold Converged? Maximum Force 0.110251 0.000450 NO RMS Force 0.029163 0.000300 NO Maximum Displacement 0.435002 0.001800 NO RMS Displacement 0.151191 0.001200 NO Predicted change in Energy=-6.452243D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.569993 -1.729419 0.005873 2 1 0 -2.215851 -2.728718 0.031516 3 1 0 -2.221629 -1.239401 -0.884070 4 1 0 -3.630851 -1.728198 0.027028 5 8 0 -2.073426 -1.017674 1.118516 6 1 0 -1.595493 -0.117537 0.493139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.060506 0.000000 3 H 1.073999 1.748255 0.000000 4 H 1.061070 1.732999 1.747836 0.000000 5 O 1.411076 2.032124 2.020267 2.030212 0.000000 6 H 1.945571 2.723272 1.883436 2.637077 1.195727 6 6 H 0.000000 Stoichiometry CH4O Framework group C1[X(CH4O)] Deg. of freedom 12 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 6 0 -0.657826 0.015846 -0.000024 2 1 0 -1.088662 -0.520496 -0.807111 3 1 0 -0.858472 1.065373 -0.108235 4 1 0 -1.061490 -0.336387 0.915866 5 8 0 0.741879 -0.162929 -0.000395 6 1 0 1.020548 0.999868 0.002786 --------------------------------------------------------------------- Rotational constants (GHZ): 115.4948608 25.8233836 24.1589286 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.9664251115 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 8.79D-03 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\adb3418\1styearlab\methanoltry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999754 -0.001746 -0.000298 -0.022125 Ang= -2.54 deg. 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 canonical form, NReq=1711816. 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) = -115.682385305 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0089 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 6 0.005213711 0.008746447 0.001807515 2 1 0.007587557 -0.025447610 -0.002028459 3 1 -0.002146015 -0.004868480 -0.019222816 4 1 -0.026919108 -0.002169072 -0.003838203 5 8 0.054875560 0.097455609 -0.051123427 6 1 -0.038611705 -0.073716894 0.074405391 ------------------------------------------------------------------- Cartesian Forces: Max 0.097455609 RMS 0.040511898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.109841305 RMS 0.034309119 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.74D-02 DEPred=-6.45D-02 R= 7.34D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5141D+00 Trust test= 7.34D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36783 R2 -0.00719 0.36763 R3 -0.00440 -0.00721 0.36796 R4 0.03330 0.00294 0.03348 0.51973 R5 -0.00429 0.00578 -0.00374 -0.01503 0.00436 A1 -0.00209 0.00109 -0.00212 -0.01626 -0.00001 A2 -0.00438 -0.00040 -0.00439 -0.01364 -0.00027 A3 0.00692 0.00260 0.00692 0.00794 0.00037 A4 -0.00277 0.00070 -0.00280 -0.01612 -0.00019 A5 0.00004 -0.00433 0.00012 0.03212 -0.00052 A6 0.00300 0.00052 0.00301 0.00772 0.00078 A7 0.01237 -0.00520 0.01259 0.08892 -0.00538 D1 0.00127 0.00014 0.00129 0.00455 0.00082 D2 -0.00061 -0.00026 -0.00060 -0.00007 0.00055 D3 -0.00145 -0.00020 -0.00147 -0.00503 -0.00077 A1 A2 A3 A4 A5 A1 0.16205 A2 0.00208 0.16165 A3 -0.00200 -0.00087 0.15915 A4 0.00219 0.00205 -0.00177 0.16228 A5 -0.00335 -0.00421 0.00523 -0.00383 0.16412 A6 -0.00131 -0.00093 0.00032 -0.00127 0.00282 A7 -0.01140 -0.01145 0.01077 -0.01208 0.01887 D1 -0.00084 -0.00059 0.00032 -0.00086 0.00172 D2 0.00001 -0.00002 0.00016 -0.00003 -0.00013 D3 0.00096 0.00066 -0.00035 0.00098 -0.00198 A6 A7 D1 D2 D3 A6 0.16050 A7 0.00721 0.22300 D1 0.00037 0.00458 0.01331 D2 0.00006 -0.00004 0.00010 0.01299 D3 -0.00042 -0.00521 -0.00042 -0.00013 0.01344 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00371 0.01296 0.10350 0.10466 0.15455 Eigenvalues --- 0.15998 0.16000 0.20666 0.34655 0.37230 Eigenvalues --- 0.37278 0.56445 RFO step: Lambda=-6.88154144D-02 EMin= 3.70590567D-03 Quartic linear search produced a step of 0.81361. Iteration 1 RMS(Cart)= 0.10898322 RMS(Int)= 0.20334236 Iteration 2 RMS(Cart)= 0.04414438 RMS(Int)= 0.15180002 Iteration 3 RMS(Cart)= 0.04176278 RMS(Int)= 0.10021772 Iteration 4 RMS(Cart)= 0.04170700 RMS(Int)= 0.04864270 Iteration 5 RMS(Cart)= 0.03909717 RMS(Int)= 0.00086689 Iteration 6 RMS(Cart)= 0.00053847 RMS(Int)= 0.00064885 Iteration 7 RMS(Cart)= 0.00000054 RMS(Int)= 0.00064885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00406 0.02646 -0.03169 0.08618 0.05449 2.05855 R2 2.02956 0.01301 -0.00485 0.05345 0.04860 2.07816 R3 2.00513 0.02683 -0.03109 0.08737 0.05628 2.06141 R4 2.66655 0.03605 -0.03750 0.04251 0.00500 2.67155 R5 2.25960 -0.10984 -0.38885 -0.57794 -0.96679 1.29281 A1 1.91946 -0.00921 0.01705 -0.05273 -0.03572 1.88374 A2 1.91184 -0.00514 0.00549 -0.02336 -0.01822 1.89362 A3 1.91634 -0.00106 0.01097 -0.03525 -0.02448 1.89186 A4 1.91802 -0.00886 0.01426 -0.04240 -0.02964 1.88838 A5 1.88504 0.02167 -0.04780 0.14811 0.09947 1.98451 A6 1.91297 0.00292 0.00020 0.00748 0.00666 1.91962 A7 1.67898 0.04491 -0.10477 0.26098 0.15621 1.83519 D1 2.20194 0.00291 -0.00519 0.02998 0.02453 2.22648 D2 0.10893 0.00163 -0.00356 0.02517 0.02275 0.13168 D3 -1.98039 -0.00225 0.00839 -0.01612 -0.00861 -1.98900 Item Value Threshold Converged? Maximum Force 0.109841 0.000450 NO RMS Force 0.034309 0.000300 NO Maximum Displacement 0.408522 0.001800 NO RMS Displacement 0.211936 0.001200 NO Predicted change in Energy=-1.108488D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.539069 -1.666346 -0.022834 2 1 0 -2.166861 -2.683509 0.093352 3 1 0 -2.277050 -1.323423 -1.034331 4 1 0 -3.626643 -1.684268 0.059716 5 8 0 -1.989325 -0.869685 1.007569 6 1 0 -1.708294 -0.333717 0.688529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089339 0.000000 3 H 1.099717 1.770210 0.000000 4 H 1.090850 1.769344 1.774416 0.000000 5 O 1.413725 2.038938 2.111402 2.059801 0.000000 6 H 1.723985 2.466990 2.066699 2.428880 0.684124 6 6 H 0.000000 Stoichiometry CH4O Framework group C1[X(CH4O)] Deg. of freedom 12 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 6 0 -0.653273 0.006562 0.000915 2 1 0 -1.035520 -0.589936 -0.826573 3 1 0 -1.032546 1.032005 -0.117387 4 1 0 -1.051242 -0.398496 0.932313 5 8 0 0.757724 -0.081207 -0.000292 6 1 0 0.977155 0.566712 0.008497 --------------------------------------------------------------------- Rotational constants (GHZ): 141.6708252 25.2847264 24.7762724 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.4305671892 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 8.86D-03 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\adb3418\1styearlab\methanoltry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999805 0.000103 0.001142 -0.019739 Ang= 2.27 deg. 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 canonical form, NReq=1711816. 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) = -115.564533516 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 1.9996 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 6 -0.002340090 -0.007372565 0.006669980 2 1 -0.000749679 -0.005301604 -0.002403830 3 1 0.001881397 0.002973113 0.002919861 4 1 -0.004466564 -0.001361237 -0.001770828 5 8 -0.344921283 -0.656305253 0.375984270 6 1 0.350596218 0.667367545 -0.381399452 ------------------------------------------------------------------- Cartesian Forces: Max 0.667367545 RMS 0.279386108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.844725700 RMS 0.218191623 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 1.18D-01 DEPred=-1.11D-01 R=-1.06D+00 Trust test=-1.06D+00 RLast= 9.91D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.33190 R2 -0.02118 0.36222 R3 -0.04060 -0.02129 0.33151 R4 -0.02157 -0.01843 -0.02177 0.43598 R5 -0.01930 -0.00591 -0.01918 -0.03585 0.97798 A1 0.00934 0.00553 0.00939 0.00120 0.00708 A2 0.00347 0.00266 0.00351 -0.00167 0.00105 A3 0.00810 0.00302 0.00810 0.00975 0.00813 A4 0.00742 0.00464 0.00746 -0.00056 0.00697 A5 -0.02747 -0.01495 -0.02758 -0.00991 -0.02598 A6 -0.00017 -0.00074 -0.00018 0.00289 0.00266 A7 -0.04971 -0.02943 -0.04994 -0.00582 -0.01966 D1 0.00044 -0.00016 0.00045 0.00326 -0.00325 D2 -0.00009 -0.00004 -0.00008 0.00071 -0.00164 D3 -0.00063 0.00009 -0.00064 -0.00377 0.00384 A1 A2 A3 A4 A5 A1 0.15842 A2 -0.00042 0.15995 A3 -0.00236 -0.00114 0.15916 A4 -0.00105 -0.00018 -0.00208 0.15941 A5 0.00536 0.00183 0.00603 0.00393 0.14326 A6 -0.00030 -0.00024 0.00044 -0.00037 0.00035 A7 0.00837 0.00209 0.01289 0.00555 -0.02881 D1 -0.00059 -0.00040 0.00032 -0.00063 0.00113 D2 -0.00017 -0.00013 0.00013 -0.00019 0.00030 D3 0.00071 0.00047 -0.00034 0.00076 -0.00141 A6 A7 D1 D2 D3 A6 0.16024 A7 0.00177 0.11590 D1 0.00029 0.00309 0.01331 D2 0.00009 0.00083 0.00012 0.01299 D3 -0.00033 -0.00374 -0.00042 -0.00015 0.01344 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50448. Iteration 1 RMS(Cart)= 0.05506187 RMS(Int)= 0.07370853 Iteration 2 RMS(Cart)= 0.04075568 RMS(Int)= 0.02204133 Iteration 3 RMS(Cart)= 0.01775878 RMS(Int)= 0.00017524 Iteration 4 RMS(Cart)= 0.00014804 RMS(Int)= 0.00013375 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05855 0.00444 -0.02749 0.00000 -0.02749 2.03106 R2 2.07816 -0.00131 -0.02452 0.00000 -0.02452 2.05365 R3 2.06141 0.00434 -0.02839 0.00000 -0.02839 2.03302 R4 2.67155 0.00449 -0.00252 0.00000 -0.00252 2.66903 R5 1.29281 0.84473 0.48773 0.00000 0.48773 1.78054 A1 1.88374 0.00007 0.01802 0.00000 0.01803 1.90177 A2 1.89362 -0.00225 0.00919 0.00000 0.00927 1.90289 A3 1.89186 0.00681 0.01235 0.00000 0.01239 1.90425 A4 1.88838 0.00024 0.01495 0.00000 0.01527 1.90365 A5 1.98451 -0.00893 -0.05018 0.00000 -0.05002 1.93450 A6 1.91962 0.00413 -0.00336 0.00000 -0.00316 1.91647 A7 1.83519 0.01832 -0.07881 0.00000 -0.07881 1.75638 D1 2.22648 -0.00126 -0.01238 0.00000 -0.01232 2.21415 D2 0.13168 -0.00041 -0.01147 0.00000 -0.01172 0.11996 D3 -1.98900 0.00245 0.00435 0.00000 0.00453 -1.98447 Item Value Threshold Converged? Maximum Force 0.844726 0.000450 NO RMS Force 0.218192 0.000300 NO Maximum Displacement 0.218035 0.001800 NO RMS Displacement 0.106474 0.001200 NO Predicted change in Energy=-1.741056D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555555 -1.700047 -0.007127 2 1 0 -2.193094 -2.709155 0.067052 3 1 0 -2.251133 -1.284916 -0.964207 4 1 0 -3.630006 -1.708459 0.046606 5 8 0 -2.028944 -0.940031 1.060533 6 1 0 -1.648511 -0.218338 0.589145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074793 0.000000 3 H 1.086743 1.759352 0.000000 4 H 1.075826 1.751150 1.761369 0.000000 5 O 1.412388 2.035620 2.065886 2.044977 0.000000 6 H 1.836772 2.602561 1.978294 2.537939 0.942219 6 6 H 0.000000 Stoichiometry CH4O Framework group C1[X(CH4O)] Deg. of freedom 12 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 6 0 -0.656476 0.010875 0.000424 2 1 0 -1.064044 -0.557952 -0.815361 3 1 0 -0.946346 1.051831 -0.115314 4 1 0 -1.057764 -0.365034 0.925120 5 8 0 0.749631 -0.122180 -0.000231 6 1 0 1.009957 0.783348 0.004858 --------------------------------------------------------------------- Rotational constants (GHZ): 129.2459730 25.5148770 24.5026684 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8145051948 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 8.92D-03 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\adb3418\1styearlab\methanoltry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.001150 0.000534 -0.009219 Ang= 1.07 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.001118 -0.000588 0.010256 Ang= 1.18 deg. Keep R1 ints in memory in canonical form, NReq=1711816. 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) = -115.718431969 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0073 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 6 0.001001489 0.000236470 0.003203007 2 1 0.003299435 -0.015092450 -0.001914820 3 1 -0.000267954 -0.001107757 -0.008115990 4 1 -0.015465944 -0.002017931 -0.002589752 5 8 -0.002024614 -0.006361722 0.006909398 6 1 0.013457588 0.024343389 0.002508157 ------------------------------------------------------------------- Cartesian Forces: Max 0.024343389 RMS 0.008953906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028627336 RMS 0.012643298 Search for a local minimum. Step number 5 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.33330 R2 -0.02044 0.36261 R3 -0.03917 -0.02054 0.33295 R4 -0.01977 -0.01748 -0.01995 0.43829 R5 -0.01931 -0.00394 -0.01908 -0.03344 0.26669 A1 0.00874 0.00521 0.00878 0.00043 0.00717 A2 0.00329 0.00257 0.00333 -0.00190 0.00104 A3 0.00757 0.00274 0.00756 0.00907 0.00850 A4 0.00687 0.00435 0.00690 -0.00127 0.00673 A5 -0.02542 -0.01386 -0.02550 -0.00728 -0.02711 A6 -0.00027 -0.00079 -0.00029 0.00276 0.00306 A7 -0.04757 -0.02828 -0.04777 -0.00306 -0.02488 D1 0.00075 0.00000 0.00076 0.00366 -0.00377 D2 0.00004 0.00002 0.00005 0.00088 -0.00159 D3 -0.00093 -0.00007 -0.00095 -0.00415 0.00387 A1 A2 A3 A4 A5 A1 0.15868 A2 -0.00035 0.15997 A3 -0.00213 -0.00107 0.15936 A4 -0.00081 -0.00011 -0.00187 0.15962 A5 0.00449 0.00156 0.00526 0.00313 0.14625 A6 -0.00025 -0.00023 0.00048 -0.00032 0.00020 A7 0.00746 0.00181 0.01208 0.00471 -0.02570 D1 -0.00072 -0.00044 0.00021 -0.00075 0.00158 D2 -0.00022 -0.00015 0.00008 -0.00024 0.00049 D3 0.00084 0.00051 -0.00023 0.00088 -0.00185 A6 A7 D1 D2 D3 A6 0.16024 A7 0.00161 0.11911 D1 0.00026 0.00356 0.01338 D2 0.00008 0.00102 0.00015 0.01300 D3 -0.00031 -0.00420 -0.00049 -0.00018 0.01351 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01295 0.05486 0.10230 0.10443 0.15974 Eigenvalues --- 0.15999 0.16251 0.26698 0.31724 0.37230 Eigenvalues --- 0.37274 0.45070 RFO step: Lambda=-2.19281495D-02 EMin= 1.29504884D-02 Quartic linear search produced a step of -0.05526. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.829 Iteration 1 RMS(Cart)= 0.13883379 RMS(Int)= 0.03769028 Iteration 2 RMS(Cart)= 0.05581730 RMS(Int)= 0.00363756 Iteration 3 RMS(Cart)= 0.00327237 RMS(Int)= 0.00098121 Iteration 4 RMS(Cart)= 0.00000489 RMS(Int)= 0.00098121 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03106 0.01515 -0.00149 0.12042 0.11893 2.14999 R2 2.05365 0.00665 -0.00133 0.06342 0.06209 2.11574 R3 2.03302 0.01533 -0.00154 0.12115 0.11961 2.15263 R4 2.66903 0.02106 -0.00014 0.06362 0.06348 2.73251 R5 1.78054 0.02282 0.02647 0.09403 0.12050 1.90104 A1 1.90177 -0.00440 0.00098 -0.05918 -0.05816 1.84361 A2 1.90289 -0.00367 0.00049 -0.01812 -0.01791 1.88498 A3 1.90425 0.00316 0.00067 -0.02947 -0.02891 1.87534 A4 1.90365 -0.00437 0.00079 -0.05261 -0.05410 1.84954 A5 1.93450 0.00536 -0.00273 0.14313 0.13910 2.07360 A6 1.91647 0.00372 -0.00019 0.01356 0.01177 1.92824 A7 1.75638 0.02863 -0.00428 0.32521 0.32093 2.07731 D1 2.21415 0.00051 -0.00067 0.02232 0.02138 2.23553 D2 0.11996 0.00061 -0.00061 0.02565 0.02672 0.14668 D3 -1.98447 0.00018 0.00023 -0.00961 -0.01079 -1.99526 Item Value Threshold Converged? Maximum Force 0.028627 0.000450 NO RMS Force 0.012643 0.000300 NO Maximum Displacement 0.419214 0.001800 NO RMS Displacement 0.185521 0.001200 NO Predicted change in Energy=-1.294512D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.562931 -1.699148 -0.046562 2 1 0 -2.173434 -2.761479 0.072468 3 1 0 -2.331230 -1.409481 -1.102930 4 1 0 -3.699192 -1.730399 0.027838 5 8 0 -2.006933 -0.910288 1.030204 6 1 0 -1.533522 -0.050152 0.810984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.137727 0.000000 3 H 1.119601 1.798432 0.000000 4 H 1.139123 1.842025 1.803592 0.000000 5 O 1.445980 2.090906 2.214638 2.130977 0.000000 6 H 2.124678 2.882046 2.479351 2.850733 1.005987 6 6 H 0.000000 Stoichiometry CH4O Framework group C1[X(CH4O)] Deg. of freedom 12 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 6 0 -0.679695 0.028284 0.000984 2 1 0 -1.087259 -0.613754 -0.845244 3 1 0 -1.117439 1.046830 -0.155383 4 1 0 -1.121064 -0.355891 0.978330 5 8 0 0.758750 -0.119129 0.002980 6 1 0 1.333934 0.706138 -0.007449 --------------------------------------------------------------------- Rotational constants (GHZ): 126.1317814 23.0935726 22.4888541 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.0632188454 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 1.06D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\adb3418\1styearlab\methanoltry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 0.014495 0.001354 0.006091 Ang= 1.81 deg. 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 canonical form, NReq=1711816. 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) = -115.713111452 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0112 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 6 -0.003716672 -0.009502314 0.001104265 2 1 -0.009441786 0.021789345 -0.001148789 3 1 0.002484544 0.004649440 0.015944885 4 1 0.023706773 0.001619132 0.001061149 5 8 0.008976273 0.016533443 -0.008927660 6 1 -0.022009132 -0.035089046 -0.008033851 ------------------------------------------------------------------- Cartesian Forces: Max 0.035089046 RMS 0.014399412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038608268 RMS 0.018113455 Search for a local minimum. Step number 6 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 6 5 DE= 5.32D-03 DEPred=-1.29D-02 R=-4.11D-01 Trust test=-4.11D-01 RLast= 4.27D-01 DXMaxT set to 2.12D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35785 R2 -0.00704 0.36983 R3 -0.01465 -0.00715 0.35743 R4 0.00823 -0.00187 0.00796 0.46896 R5 0.02295 0.01873 0.02317 0.01621 0.33765 A1 0.00216 0.00161 0.00221 -0.00705 -0.00419 A2 0.00028 0.00094 0.00032 -0.00538 -0.00409 A3 0.00380 0.00109 0.00375 0.00325 0.00383 A4 0.00095 0.00101 0.00100 -0.00759 -0.00399 A5 -0.00882 -0.00526 -0.00887 0.01333 -0.00057 A6 0.00135 0.00026 0.00131 0.00397 0.00660 A7 -0.01039 -0.00784 -0.01067 0.03874 0.03978 D1 -0.00036 -0.00044 -0.00036 0.00179 -0.00495 D2 0.00087 0.00050 0.00088 0.00174 -0.00005 D3 -0.00129 -0.00040 -0.00129 -0.00407 0.00267 A1 A2 A3 A4 A5 A1 0.16044 A2 0.00046 0.16034 A3 -0.00109 -0.00067 0.15807 A4 0.00076 0.00063 -0.00044 0.16090 A5 0.00000 -0.00041 0.00478 -0.00145 0.15518 A6 -0.00068 -0.00045 -0.00054 -0.00050 0.00216 A7 -0.00249 -0.00278 0.00567 -0.00406 0.00021 D1 -0.00041 -0.00033 -0.00037 -0.00027 0.00167 D2 -0.00044 -0.00025 -0.00016 -0.00041 0.00117 D3 0.00093 0.00057 0.00043 0.00079 -0.00277 A6 A7 D1 D2 D3 A6 0.16003 A7 0.00377 0.17514 D1 -0.00012 0.00160 0.01313 D2 0.00010 0.00225 0.00007 0.01302 D3 -0.00009 -0.00452 -0.00023 -0.00015 0.01332 ITU= -1 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63260. Iteration 1 RMS(Cart)= 0.11640269 RMS(Int)= 0.00928118 Iteration 2 RMS(Cart)= 0.00732794 RMS(Int)= 0.00022775 Iteration 3 RMS(Cart)= 0.00001281 RMS(Int)= 0.00022736 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.14999 -0.02370 -0.07523 0.00000 -0.07523 2.07476 R2 2.11574 -0.01333 -0.03928 0.00000 -0.03928 2.07646 R3 2.15263 -0.02362 -0.07567 0.00000 -0.07567 2.07696 R4 2.73251 -0.02777 -0.04016 0.00000 -0.04016 2.69235 R5 1.90104 -0.03861 -0.07623 0.00000 -0.07623 1.82481 A1 1.84361 0.00612 0.03679 0.00000 0.03679 1.88040 A2 1.88498 0.00092 0.01133 0.00000 0.01141 1.89639 A3 1.87534 0.00353 0.01829 0.00000 0.01833 1.89367 A4 1.84954 0.00658 0.03423 0.00000 0.03476 1.88430 A5 2.07360 -0.01471 -0.08800 0.00000 -0.08771 1.98588 A6 1.92824 -0.00115 -0.00745 0.00000 -0.00710 1.92113 A7 2.07731 -0.03230 -0.20302 0.00000 -0.20302 1.87429 D1 2.23553 0.00002 -0.01352 0.00000 -0.01345 2.22208 D2 0.14668 -0.00103 -0.01690 0.00000 -0.01732 0.12937 D3 -1.99526 0.00256 0.00683 0.00000 0.00717 -1.98809 Item Value Threshold Converged? Maximum Force 0.038608 0.000450 NO RMS Force 0.018113 0.000300 NO Maximum Displacement 0.271399 0.001800 NO RMS Displacement 0.117593 0.001200 NO Predicted change in Energy=-2.287976D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.558806 -1.700975 -0.020282 2 1 0 -2.186904 -2.730161 0.068492 3 1 0 -2.279065 -1.328591 -1.015505 4 1 0 -3.656145 -1.717317 0.039387 5 8 0 -2.022155 -0.932272 1.052544 6 1 0 -1.604168 -0.151632 0.667366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097915 0.000000 3 H 1.098815 1.774244 0.000000 4 H 1.099081 1.784760 1.777711 0.000000 5 O 1.424730 2.056187 2.121297 2.076706 0.000000 6 H 1.945420 2.710543 2.161660 2.656376 0.965647 6 6 H 0.000000 Stoichiometry CH4O Framework group C1[X(CH4O)] Deg. of freedom 12 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 6 0 -0.664991 0.017640 0.000747 2 1 0 -1.074058 -0.575000 -0.828023 3 1 0 -1.007208 1.053860 -0.127816 4 1 0 -1.081854 -0.362424 0.944016 5 8 0 0.752740 -0.123410 0.000700 6 1 0 1.131144 0.765006 0.001743 --------------------------------------------------------------------- Rotational constants (GHZ): 127.3114678 24.6082090 23.7318102 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1393935402 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 9.51D-03 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\adb3418\1styearlab\methanoltry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004202 0.000498 0.002927 Ang= 0.59 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.010280 -0.000836 -0.003263 Ang= -1.24 deg. Keep R1 ints in memory in canonical form, NReq=1711816. 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) = -115.721762285 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0089 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 6 -0.000337615 -0.002425539 0.002702683 2 1 -0.001956232 0.000023221 -0.001349376 3 1 0.000502666 0.000647984 0.001766433 4 1 0.000611849 -0.000860958 -0.001042862 5 8 0.002534613 0.003814808 -0.004775847 6 1 -0.001355280 -0.001199515 0.002698970 ------------------------------------------------------------------- Cartesian Forces: Max 0.004775847 RMS 0.002098832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003388832 RMS 0.001816739 Search for a local minimum. Step number 7 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 6 5 7 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36101 R2 -0.00611 0.36997 R3 -0.01151 -0.00623 0.36057 R4 0.01375 0.00006 0.01347 0.47791 R5 0.03193 0.02227 0.03231 0.03142 0.32238 A1 0.00156 0.00149 0.00162 -0.00819 -0.00722 A2 -0.00013 0.00081 -0.00009 -0.00608 -0.00514 A3 0.00341 0.00090 0.00336 0.00275 0.00482 A4 0.00060 0.00101 0.00066 -0.00839 -0.00761 A5 -0.00651 -0.00444 -0.00657 0.01701 0.00556 A6 0.00129 0.00014 0.00125 0.00410 0.00764 A7 -0.00440 -0.00587 -0.00469 0.04877 0.05547 D1 -0.00023 -0.00039 -0.00024 0.00195 -0.00255 D2 0.00066 0.00037 0.00067 0.00152 0.00047 D3 -0.00119 -0.00030 -0.00118 -0.00400 0.00060 A1 A2 A3 A4 A5 A1 0.16052 A2 0.00054 0.16039 A3 -0.00099 -0.00063 0.15816 A4 0.00075 0.00068 -0.00038 0.16081 A5 -0.00045 -0.00069 0.00443 -0.00166 0.15687 A6 -0.00063 -0.00045 -0.00055 -0.00045 0.00216 A7 -0.00371 -0.00354 0.00507 -0.00489 0.00439 D1 -0.00041 -0.00034 -0.00037 -0.00024 0.00165 D2 -0.00036 -0.00023 -0.00016 -0.00032 0.00104 D3 0.00085 0.00056 0.00044 0.00069 -0.00265 A6 A7 D1 D2 D3 A6 0.15997 A7 0.00381 0.18619 D1 -0.00009 0.00184 0.01307 D2 0.00006 0.00195 0.00005 0.01300 D3 -0.00006 -0.00443 -0.00018 -0.00012 0.01325 ITU= 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01294 0.09824 0.10351 0.15214 0.15875 Eigenvalues --- 0.16000 0.16267 0.29885 0.36950 0.37230 Eigenvalues --- 0.37993 0.50281 RFO step: Lambda=-3.40903086D-04 EMin= 1.29409727D-02 Quartic linear search produced a step of -0.00089. Iteration 1 RMS(Cart)= 0.01652859 RMS(Int)= 0.00026909 Iteration 2 RMS(Cart)= 0.00021608 RMS(Int)= 0.00007836 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07476 -0.00079 -0.00004 -0.00155 -0.00159 2.07317 R2 2.07646 -0.00125 -0.00002 -0.00267 -0.00269 2.07377 R3 2.07696 -0.00065 -0.00004 -0.00115 -0.00119 2.07578 R4 2.69235 0.00029 -0.00002 -0.00006 -0.00008 2.69227 R5 1.82481 -0.00263 -0.00004 -0.01143 -0.01147 1.81334 A1 1.88040 -0.00015 0.00002 -0.00048 -0.00038 1.88002 A2 1.89639 -0.00179 0.00001 -0.00875 -0.00890 1.88749 A3 1.89367 0.00339 0.00001 0.02314 0.02312 1.91678 A4 1.88430 -0.00011 0.00002 -0.00312 -0.00310 1.88120 A5 1.98588 -0.00323 -0.00005 -0.02265 -0.02265 1.96323 A6 1.92113 0.00183 0.00000 0.01166 0.01158 1.93271 A7 1.87429 0.00318 -0.00010 0.02017 0.02007 1.89436 D1 2.22208 0.00018 -0.00001 0.03072 0.03052 2.25260 D2 0.12937 0.00006 -0.00001 0.02959 0.02964 0.15901 D3 -1.98809 0.00111 0.00000 0.04078 0.04091 -1.94718 Item Value Threshold Converged? Maximum Force 0.003389 0.000450 NO RMS Force 0.001817 0.000300 NO Maximum Displacement 0.025908 0.001800 NO RMS Displacement 0.016471 0.001200 NO Predicted change in Energy=-1.715411D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556961 -1.706882 -0.015365 2 1 0 -2.200614 -2.741717 0.060182 3 1 0 -2.272902 -1.327277 -1.005051 4 1 0 -3.654086 -1.718161 0.037445 5 8 0 -2.008900 -0.928564 1.044627 6 1 0 -1.613780 -0.138345 0.670164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097075 0.000000 3 H 1.097392 1.772170 0.000000 4 H 1.098453 1.777854 1.774051 0.000000 5 O 1.424687 2.072054 2.104721 2.084351 0.000000 6 H 1.954443 2.737516 2.157394 2.656878 0.959577 6 6 H 0.000000 Stoichiometry CH4O Framework group C1[X(CH4O)] Deg. of freedom 12 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 6 0 -0.665278 0.017597 0.000243 2 1 0 -1.100397 -0.592555 -0.800981 3 1 0 -0.982666 1.055692 -0.160664 4 1 0 -1.090190 -0.318907 0.955657 5 8 0 0.752259 -0.124945 0.000525 6 1 0 1.146847 0.749748 0.000334 --------------------------------------------------------------------- Rotational constants (GHZ): 128.4880427 24.5549943 23.6947652 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1608577227 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 9.51D-03 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\adb3418\1styearlab\methanoltry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 0.014358 -0.000746 0.004003 Ang= 1.71 deg. 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 canonical form, NReq=1711816. 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) = -115.721892256 A.U. after 10 cycles NFock= 10 Conv=0.13D-08 -V/T= 2.0088 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 6 0.000557942 0.002245886 -0.000089066 2 1 0.000002609 0.000603959 0.000810094 3 1 0.000003731 -0.000613062 -0.000124666 4 1 0.000028955 -0.000004759 0.000030300 5 8 -0.001019813 -0.004883791 0.001059506 6 1 0.000426576 0.002651766 -0.001686168 ------------------------------------------------------------------- Cartesian Forces: Max 0.004883791 RMS 0.001542876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003017596 RMS 0.001126605 Search for a local minimum. Step number 8 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 6 5 7 8 DE= -1.30D-04 DEPred=-1.72D-04 R= 7.58D-01 TightC=F SS= 1.41D+00 RLast= 7.28D-02 DXNew= 3.5676D-01 2.1840D-01 Trust test= 7.58D-01 RLast= 7.28D-02 DXMaxT set to 2.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36210 R2 -0.00660 0.36950 R3 -0.01104 -0.00588 0.36067 R4 0.01825 -0.00186 0.01449 0.49828 R5 0.02582 0.02590 0.03118 0.00116 0.37028 A1 0.00085 0.00156 0.00149 -0.01105 -0.00286 A2 -0.00259 0.00056 -0.00027 -0.01558 0.00961 A3 0.00960 0.00123 0.00414 0.02656 -0.03213 A4 0.00023 -0.00006 0.00089 -0.00834 -0.00717 A5 -0.01166 -0.00491 -0.00747 -0.00202 0.03496 A6 0.00350 0.00144 0.00122 0.01100 -0.00345 A7 0.00246 -0.00450 -0.00439 0.07425 0.01618 D1 -0.00128 0.00120 -0.00104 -0.00385 0.00535 D2 -0.00058 0.00235 -0.00012 -0.00587 0.01094 D3 0.00047 -0.00116 -0.00069 0.00358 -0.01054 A1 A2 A3 A4 A5 A1 0.16089 A2 0.00165 0.16315 A3 -0.00385 -0.00790 0.17692 A4 0.00058 -0.00067 0.00252 0.15972 A5 0.00185 0.00481 -0.00952 -0.00396 0.16679 A6 -0.00125 -0.00096 0.00137 0.00168 0.00105 A7 -0.00659 -0.01029 0.02357 -0.00060 -0.01000 D1 0.00064 0.00375 -0.00993 0.00109 0.00912 D2 0.00091 0.00485 -0.01218 0.00112 0.01052 D3 -0.00023 -0.00303 0.00921 0.00055 -0.00942 A6 A7 D1 D2 D3 A6 0.15798 A7 0.00419 0.20194 D1 -0.00434 -0.01021 0.01309 D2 -0.00508 -0.01270 0.00036 0.01372 D3 0.00260 0.00550 -0.00201 -0.00258 0.01593 ITU= 1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01037 0.09999 0.10455 0.15047 0.15732 Eigenvalues --- 0.16042 0.20522 0.32161 0.37048 0.37231 Eigenvalues --- 0.41310 0.52464 RFO step: Lambda=-6.90597186D-05 EMin= 1.03684621D-02 Quartic linear search produced a step of -0.19225. Iteration 1 RMS(Cart)= 0.00941570 RMS(Int)= 0.00017971 Iteration 2 RMS(Cart)= 0.00015278 RMS(Int)= 0.00001512 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07317 -0.00051 0.00030 -0.00180 -0.00149 2.07168 R2 2.07377 -0.00010 0.00052 -0.00155 -0.00103 2.07274 R3 2.07578 -0.00003 0.00023 -0.00063 -0.00040 2.07538 R4 2.69227 -0.00191 0.00002 -0.00298 -0.00296 2.68931 R5 1.81334 0.00302 0.00221 0.00500 0.00721 1.82055 A1 1.88002 0.00014 0.00007 0.00010 0.00016 1.88018 A2 1.88749 0.00014 0.00171 -0.00430 -0.00256 1.88493 A3 1.91678 -0.00153 -0.00444 0.00007 -0.00437 1.91241 A4 1.88120 0.00005 0.00060 0.00057 0.00116 1.88236 A5 1.96323 0.00114 0.00435 -0.00136 0.00298 1.96622 A6 1.93271 0.00005 -0.00223 0.00465 0.00243 1.93514 A7 1.89436 -0.00115 -0.00386 0.00225 -0.00161 1.89275 D1 2.25260 0.00064 -0.00587 0.03983 0.03399 2.28659 D2 0.15901 0.00076 -0.00570 0.04054 0.03484 0.19384 D3 -1.94718 -0.00012 -0.00787 0.03746 0.02956 -1.91762 Item Value Threshold Converged? Maximum Force 0.003018 0.000450 NO RMS Force 0.001127 0.000300 NO Maximum Displacement 0.019886 0.001800 NO RMS Displacement 0.009443 0.001200 NO Predicted change in Energy=-4.240823D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555240 -1.706616 -0.016040 2 1 0 -2.205483 -2.742772 0.060710 3 1 0 -2.270194 -1.330397 -1.006131 4 1 0 -3.652109 -1.713788 0.038411 5 8 0 -1.999914 -0.936229 1.043860 6 1 0 -1.624303 -0.131145 0.671192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096285 0.000000 3 H 1.096846 1.771197 0.000000 4 H 1.098243 1.775396 1.774188 0.000000 5 O 1.423120 2.066988 2.104966 2.084532 0.000000 6 H 1.954747 2.744277 2.160739 2.648993 0.963392 6 6 H 0.000000 Stoichiometry CH4O Framework group C1[X(CH4O)] Deg. of freedom 12 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 6 0 -0.664432 0.018186 0.000359 2 1 0 -1.097963 -0.617777 -0.780308 3 1 0 -0.984548 1.049325 -0.192900 4 1 0 -1.089239 -0.291063 0.964745 5 8 0 0.751432 -0.125343 0.000516 6 1 0 1.146886 0.753143 0.002177 --------------------------------------------------------------------- Rotational constants (GHZ): 128.3954030 24.6031693 23.7278461 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1717290976 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 9.49D-03 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\adb3418\1styearlab\methanoltry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.012458 0.000051 -0.000198 Ang= 1.43 deg. Keep R1 ints in memory in canonical form, NReq=1711816. 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) = -115.721963939 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0088 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 6 0.000038912 0.001346425 -0.000039786 2 1 0.000168518 0.000141995 0.000642191 3 1 0.000185266 -0.000382504 -0.000372401 4 1 -0.000333354 0.000210474 -0.000128977 5 8 0.001185767 -0.000963477 -0.000126792 6 1 -0.001245109 -0.000352913 0.000025765 ------------------------------------------------------------------- Cartesian Forces: Max 0.001346425 RMS 0.000614375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001157089 RMS 0.000579933 Search for a local minimum. Step number 9 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 3 6 5 7 8 9 DE= -7.17D-05 DEPred=-4.24D-05 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 5.79D-02 DXNew= 3.6731D-01 1.7367D-01 Trust test= 1.69D+00 RLast= 5.79D-02 DXMaxT set to 2.18D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36786 R2 -0.00004 0.37565 R3 -0.00444 -0.00036 0.36602 R4 0.02590 0.01095 0.02779 0.49838 R5 -0.03145 -0.03217 -0.02549 -0.08596 0.82602 A1 0.00080 0.00127 0.00108 -0.01057 0.00145 A2 0.00266 0.00546 0.00462 -0.00699 -0.02646 A3 0.00492 0.00201 0.00679 0.00233 0.00154 A4 -0.00176 -0.00210 -0.00237 -0.00792 -0.00056 A5 -0.01036 -0.00769 -0.01060 0.01100 0.02269 A6 0.00387 0.00109 0.00085 0.01262 -0.00023 A7 -0.00044 -0.00453 -0.00209 0.05838 0.03018 D1 0.00223 0.00209 0.00010 0.00585 -0.00589 D2 0.00597 0.00562 0.00313 0.01028 -0.02035 D3 0.00477 0.00240 0.00033 0.01793 -0.05623 A1 A2 A3 A4 A5 A1 0.16080 A2 0.00114 0.16596 A3 -0.00314 -0.00971 0.15096 A4 0.00100 -0.00131 0.00754 0.16020 A5 0.00147 0.00527 0.00997 -0.00898 0.15342 A6 -0.00148 -0.00127 0.00316 0.00147 0.00062 A7 -0.00611 -0.01025 0.00878 -0.00069 0.00253 D1 -0.00022 0.00420 -0.00313 -0.00080 0.00590 D2 -0.00027 0.00685 -0.00411 -0.00138 0.00601 D3 -0.00014 0.00064 0.01667 -0.00009 -0.01838 A6 A7 D1 D2 D3 A6 0.15738 A7 0.00593 0.19557 D1 -0.00542 -0.00327 0.01073 D2 -0.00670 -0.00462 -0.00263 0.01066 D3 0.00124 0.00542 -0.00498 -0.00443 0.01883 ITU= 1 1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00129 0.09788 0.10486 0.15556 0.15630 Eigenvalues --- 0.16078 0.18729 0.35354 0.37143 0.37410 Eigenvalues --- 0.49846 0.86104 RFO step: Lambda=-3.87249453D-04 EMin= 1.29466059D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05652297 RMS(Int)= 0.04948405 Iteration 2 RMS(Cart)= 0.03399097 RMS(Int)= 0.00196429 Iteration 3 RMS(Cart)= 0.00168803 RMS(Int)= 0.00017896 Iteration 4 RMS(Cart)= 0.00000380 RMS(Int)= 0.00017894 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07168 -0.00004 -0.00299 -0.00376 -0.00674 2.06493 R2 2.07274 0.00025 -0.00206 -0.00223 -0.00430 2.06844 R3 2.07538 0.00033 -0.00079 0.00280 0.00200 2.07738 R4 2.68931 -0.00081 -0.00592 -0.01275 -0.01867 2.67064 R5 1.82055 -0.00079 0.01442 0.01100 0.02542 1.84597 A1 1.88018 0.00007 0.00033 -0.00153 -0.00119 1.87899 A2 1.88493 0.00028 -0.00511 -0.01240 -0.01745 1.86748 A3 1.91241 -0.00116 -0.00874 -0.01812 -0.02682 1.88559 A4 1.88236 -0.00003 0.00231 0.00280 0.00472 1.88708 A5 1.96622 0.00073 0.00596 0.00760 0.01334 1.97955 A6 1.93514 0.00011 0.00487 0.02049 0.02515 1.96029 A7 1.89275 -0.00078 -0.00321 0.00491 0.00170 1.89445 D1 2.28659 0.00057 0.06798 0.24184 0.30987 2.59646 D2 0.19384 0.00079 0.06967 0.25125 0.32123 0.51507 D3 -1.91762 0.00025 0.05912 0.22769 0.28646 -1.63116 Item Value Threshold Converged? Maximum Force 0.001157 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.196296 0.001800 NO RMS Displacement 0.088302 0.001200 NO Predicted change in Energy=-3.404987D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538218 -1.705676 -0.022768 2 1 0 -2.247822 -2.755201 0.067769 3 1 0 -2.249407 -1.366322 -1.022526 4 1 0 -3.634639 -1.668379 0.047503 5 8 0 -1.908978 -0.986194 1.018219 6 1 0 -1.728179 -0.079176 0.703805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092716 0.000000 3 H 1.094572 1.765709 0.000000 4 H 1.099304 1.762059 1.776251 0.000000 5 O 1.413241 2.036555 2.103575 2.094175 0.000000 6 H 1.956930 2.799229 2.215546 2.567273 0.976845 6 6 H 0.000000 Stoichiometry CH4O Framework group C1[X(CH4O)] Deg. of freedom 12 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 6 0 -0.659063 0.021644 0.000431 2 1 0 -1.087429 -0.816031 -0.555296 3 1 0 -0.999774 0.945765 -0.477068 4 1 0 -1.082170 -0.015426 1.014371 5 8 0 0.746459 -0.125849 -0.000266 6 1 0 1.152077 0.762623 0.017542 --------------------------------------------------------------------- Rotational constants (GHZ): 128.4324439 24.8570001 23.9385354 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2687881693 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 9.39D-03 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\adb3418\1styearlab\methanoltry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993221 0.116233 -0.000388 -0.001037 Ang= 13.35 deg. 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 canonical form, NReq=1711816. 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) = -115.722557669 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0089 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 6 -0.003358297 -0.003133914 -0.000723625 2 1 0.001064721 -0.001439871 0.000313150 3 1 0.001228267 0.000797432 -0.001954601 4 1 -0.001120234 0.001883316 -0.000385261 5 8 0.006539508 0.013277221 -0.001418903 6 1 -0.004353964 -0.011384184 0.004169240 ------------------------------------------------------------------- Cartesian Forces: Max 0.013277221 RMS 0.004846795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012718285 RMS 0.003632947 Search for a local minimum. Step number 10 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -5.94D-04 DEPred=-3.40D-04 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 5.33D-01 DXNew= 3.6731D-01 1.5993D+00 Trust test= 1.74D+00 RLast= 5.33D-01 DXMaxT set to 3.67D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.05114 R2 -0.38995 -0.10478 R3 -0.15367 -0.18413 0.29520 R4 -0.85547 -1.07392 -0.38647 -1.95637 R5 2.14327 2.64505 1.00082 5.96256 -14.11179 A1 -0.01579 -0.01919 -0.00651 -0.05720 0.11461 A2 -0.25732 -0.31518 -0.11814 -0.72986 1.75925 A3 -0.18439 -0.23030 -0.08129 -0.52683 1.29806 A4 -0.01105 -0.01359 -0.00656 -0.03411 0.06255 A5 0.29662 0.36995 0.13338 0.86666 -2.08307 A6 0.13693 0.16510 0.06308 0.38380 -0.91225 A7 0.08520 0.10190 0.03856 0.29596 -0.55834 D1 0.02818 0.03360 0.01161 0.07958 -0.18194 D2 -0.01245 -0.01731 -0.00605 -0.03993 0.10763 D3 -0.33125 -0.41141 -0.15783 -0.91744 2.25038 A1 A2 A3 A4 A5 A1 0.15982 A2 -0.01243 -0.04830 A3 -0.01348 -0.16371 0.03439 A4 0.00042 -0.00894 0.00170 0.15984 A5 0.01783 0.25664 0.19525 0.00023 -0.14512 A6 0.00574 0.10804 0.08334 0.00559 -0.12884 A7 -0.00163 0.06147 0.05787 0.00191 -0.07961 D1 0.00141 0.02466 0.01452 0.00015 -0.02039 D2 -0.00104 -0.00879 -0.01370 -0.00178 0.02309 D3 -0.01784 -0.27531 -0.18428 -0.01003 0.30744 A6 A7 D1 D2 D3 A6 0.10091 A7 -0.03035 0.16999 D1 -0.01677 -0.00902 0.00726 D2 0.00070 0.00112 -0.00201 0.00900 D3 0.14265 0.09655 0.02264 -0.02388 -0.33777 ITU= 1 1 1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -18.49130 0.00000 0.09895 0.11190 0.15516 Eigenvalues --- 0.15819 0.16643 0.18450 0.35391 0.37165 Eigenvalues --- 0.37801 0.50041 RFO step: Lambda=-1.84913111D+01 EMin=-1.84913007D+01 I= 1 Eig= -1.85D+01 Dot1= -8.33D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 8.33D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.54D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.367) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.06918361 RMS(Int)= 0.08575179 Iteration 2 RMS(Cart)= 0.03941693 RMS(Int)= 0.03400444 Iteration 3 RMS(Cart)= 0.02730413 RMS(Int)= 0.00120616 Iteration 4 RMS(Cart)= 0.00025562 RMS(Int)= 0.00117613 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00117613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06493 0.00169 0.00000 0.07745 0.07745 2.14238 R2 2.06844 0.00236 0.00000 0.09574 0.09574 2.16419 R3 2.07738 0.00116 0.00000 0.03602 0.03602 2.11341 R4 2.67064 0.00396 0.00000 0.21489 0.21489 2.88553 R5 1.84597 -0.01272 0.00000 -0.52585 -0.52585 1.32012 A1 1.87899 0.00015 0.00000 0.00403 0.00415 1.88314 A2 1.86748 0.00167 0.00000 0.06464 0.06408 1.93156 A3 1.88559 -0.00013 0.00000 0.04737 0.04713 1.93272 A4 1.88708 0.00001 0.00000 0.00310 0.00040 1.88747 A5 1.97955 -0.00093 0.00000 -0.07616 -0.07745 1.90211 A6 1.96029 -0.00058 0.00000 -0.03314 -0.03476 1.92553 A7 1.89445 -0.00120 0.00000 -0.02127 -0.02127 1.87318 D1 2.59646 0.00043 0.00000 -0.00653 -0.00706 2.58940 D2 0.51507 0.00090 0.00000 0.00317 0.00549 0.52056 D3 -1.63116 0.00206 0.00000 0.08363 0.08186 -1.54930 Item Value Threshold Converged? Maximum Force 0.012718 0.000450 NO RMS Force 0.003633 0.000300 NO Maximum Displacement 0.264149 0.001800 NO RMS Displacement 0.109875 0.001200 NO Predicted change in Energy=-3.336109D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.547308 -1.717865 -0.029126 2 1 0 -2.222471 -2.799241 0.072757 3 1 0 -2.240985 -1.355088 -1.071301 4 1 0 -3.658819 -1.629712 0.057571 5 8 0 -1.862615 -0.846412 1.021285 6 1 0 -1.775045 -0.212628 0.740816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.133700 0.000000 3 H 1.145237 1.842496 0.000000 4 H 1.118366 1.852329 1.833036 0.000000 5 O 1.526957 2.200624 2.186511 2.183724 0.000000 6 H 1.858746 2.708701 2.192278 2.454293 0.698580 6 6 H 0.000000 Stoichiometry CH4O Framework group C1[X(CH4O)] Deg. of freedom 12 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 6 0 -0.711583 0.001751 0.005665 2 1 0 -1.167820 -0.901888 -0.504786 3 1 0 -1.030656 0.934039 -0.577946 4 1 0 -1.093366 0.098510 1.052386 5 8 0 0.812720 -0.088204 0.003277 6 1 0 1.059583 0.564463 -0.029860 --------------------------------------------------------------------- Rotational constants (GHZ): 131.7487691 21.9774289 21.5887415 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1274219886 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 1.07D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\adb3418\1styearlab\methanoltry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998952 0.045283 -0.003485 -0.005662 Ang= 5.25 deg. 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 canonical form, NReq=1711816. 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) = -115.577675894 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0032 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 6 0.022461848 0.024035519 0.007167046 2 1 -0.005736104 0.026841627 0.003632231 3 1 -0.006807827 -0.009118075 0.024937688 4 1 0.015235812 -0.002719758 0.001252709 5 8 -0.118281740 -0.723748211 0.269170071 6 1 0.093128012 0.684708897 -0.306159744 ------------------------------------------------------------------- Cartesian Forces: Max 0.723748211 RMS 0.256512952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.755792382 RMS 0.196061866 Search for a local minimum. Step number 11 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 11 10 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36110 R2 -0.00732 0.36709 R3 -0.00916 -0.00541 0.36236 R4 0.00330 -0.01404 0.01403 0.42343 R5 -0.00064 0.00389 -0.00136 0.04275 1.48066 A1 0.00102 0.00139 0.00145 -0.01060 0.00420 A2 -0.00045 0.00155 0.00192 -0.01794 0.01127 A3 0.00526 0.00380 0.00715 -0.00119 -0.00481 A4 -0.00183 -0.00239 -0.00215 -0.00859 0.00306 A5 -0.00759 -0.00553 -0.00854 0.02323 -0.00965 A6 0.00361 0.00110 0.00051 0.01456 -0.00293 A7 0.00118 -0.00092 -0.00124 0.06357 0.01217 D1 0.00120 0.00033 -0.00099 0.00479 0.00385 D2 0.00322 0.00220 0.00115 0.00368 0.00317 D3 -0.00049 -0.00321 -0.00350 -0.00049 -0.00572 A1 A2 A3 A4 A5 A1 0.16069 A2 0.00147 0.16504 A3 -0.00316 -0.00631 0.15052 A4 0.00087 -0.00139 0.00736 0.16006 A5 0.00121 0.00368 0.00880 -0.00887 0.15454 A6 -0.00131 -0.00217 0.00172 0.00182 0.00216 A7 -0.00585 -0.00746 0.00648 -0.00026 0.00276 D1 -0.00004 0.00234 -0.00199 -0.00064 0.00609 D2 -0.00010 0.00451 -0.00405 -0.00123 0.00747 D3 0.00020 -0.00038 0.01841 -0.00017 -0.01828 A6 A7 D1 D2 D3 A6 0.15759 A7 0.00468 0.19106 D1 -0.00521 -0.00178 0.00962 D2 -0.00630 -0.00345 -0.00339 0.00977 D3 0.00030 0.00710 -0.00614 -0.00690 0.01629 ITU= 0 1 1 1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.93839. Iteration 1 RMS(Cart)= 0.06693735 RMS(Int)= 0.07520649 Iteration 2 RMS(Cart)= 0.04301487 RMS(Int)= 0.02341188 Iteration 3 RMS(Cart)= 0.01936992 RMS(Int)= 0.00015002 Iteration 4 RMS(Cart)= 0.00017842 RMS(Int)= 0.00006778 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.14238 -0.02692 -0.07268 0.00000 -0.07268 2.06971 R2 2.16419 -0.02740 -0.08984 0.00000 -0.08984 2.07434 R3 2.11341 -0.01526 -0.03380 0.00000 -0.03380 2.07960 R4 2.88553 -0.05900 -0.20165 0.00000 -0.20165 2.68388 R5 1.32012 0.75579 0.49345 0.00000 0.49345 1.81357 A1 1.88314 0.00367 -0.00390 0.00000 -0.00391 1.87923 A2 1.93156 0.00106 -0.06013 0.00000 -0.06011 1.87145 A3 1.93272 -0.01073 -0.04422 0.00000 -0.04422 1.88850 A4 1.88747 0.00297 -0.00037 0.00000 -0.00022 1.88726 A5 1.90211 0.00337 0.07268 0.00000 0.07276 1.97487 A6 1.92553 0.00013 0.03262 0.00000 0.03272 1.95825 A7 1.87318 -0.00436 0.01996 0.00000 0.01996 1.89314 D1 2.58940 0.00212 0.00663 0.00000 0.00666 2.59606 D2 0.52056 0.00195 -0.00515 0.00000 -0.00528 0.51528 D3 -1.54930 -0.00380 -0.07681 0.00000 -0.07672 -1.62602 Item Value Threshold Converged? Maximum Force 0.755792 0.000450 NO RMS Force 0.196062 0.000300 NO Maximum Displacement 0.250342 0.001800 NO RMS Displacement 0.103050 0.001200 NO Predicted change in Energy=-5.879948D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538886 -1.706011 -0.023388 2 1 0 -2.247653 -2.757920 0.067303 3 1 0 -2.248107 -1.364945 -1.025413 4 1 0 -3.636291 -1.664400 0.047489 5 8 0 -1.905839 -0.978888 1.019514 6 1 0 -1.730466 -0.088782 0.706496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095241 0.000000 3 H 1.097694 1.770425 0.000000 4 H 1.100478 1.767624 1.779844 0.000000 5 O 1.420247 2.046583 2.109008 2.099815 0.000000 6 H 1.949795 2.792910 2.212703 2.559107 0.959700 6 6 H 0.000000 Stoichiometry CH4O Framework group C1[X(CH4O)] Deg. of freedom 12 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 6 0 -0.662280 0.020169 0.000690 2 1 0 -1.091893 -0.820676 -0.554258 3 1 0 -1.002357 0.945972 -0.481149 4 1 0 -1.082801 -0.011330 1.017166 5 8 0 0.750701 -0.123305 -0.000162 6 1 0 1.145121 0.751460 0.015396 --------------------------------------------------------------------- Rotational constants (GHZ): 128.7287829 24.6657678 23.7901179 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2236957989 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 9.50D-03 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\adb3418\1styearlab\methanoltry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001681 -0.000220 -0.000618 Ang= 0.21 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999031 -0.043597 0.003246 0.005059 Ang= -5.04 deg. Keep R1 ints in memory in canonical form, NReq=1711816. 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) = -115.722757414 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0088 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 6 -0.001274204 -0.001235745 0.000454208 2 1 0.000617832 0.000529646 0.000559162 3 1 0.000661457 0.000126384 -0.000073242 4 1 -0.000011215 0.001599963 -0.000268692 5 8 0.001211499 -0.005105497 0.000671941 6 1 -0.001205370 0.004085248 -0.001343377 ------------------------------------------------------------------- Cartesian Forces: Max 0.005105497 RMS 0.001753649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004006883 RMS 0.001346713 Search for a local minimum. Step number 12 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 11 10 12 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36336 R2 -0.00153 0.37096 R3 -0.01003 -0.00094 0.35859 R4 0.02083 -0.00606 0.02997 0.43384 R5 -0.00011 0.00266 0.00082 0.02414 0.52712 A1 0.00207 -0.00017 0.00362 -0.01654 0.00320 A2 -0.00091 0.00192 0.00093 -0.01431 0.00919 A3 0.00074 0.00907 -0.00154 0.02180 -0.00232 A4 0.00103 -0.00484 0.00273 -0.01945 0.00144 A5 -0.00265 -0.00956 0.00006 0.00267 -0.00946 A6 0.00223 0.00189 -0.00151 0.01766 -0.00159 A7 -0.00809 0.00527 -0.01601 0.09300 0.01843 D1 0.00213 -0.00053 0.00066 0.00085 0.00280 D2 0.00424 0.00126 0.00290 -0.00028 0.00253 D3 -0.00194 -0.00095 -0.00685 0.01069 -0.00720 A1 A2 A3 A4 A5 A1 0.15946 A2 0.00129 0.16028 A3 0.00093 -0.01066 0.13186 A4 -0.00157 -0.00041 0.01677 0.15496 A5 -0.00223 0.01117 0.02841 -0.01774 0.13180 A6 -0.00006 -0.00076 -0.00107 0.00386 0.00343 A7 0.00135 -0.01074 -0.02157 0.01473 0.02934 D1 -0.00082 0.00307 0.00143 -0.00238 0.00256 D2 -0.00104 0.00453 -0.00081 -0.00310 0.00466 D3 0.00119 -0.00632 0.00876 0.00352 -0.00522 A6 A7 D1 D2 D3 A6 0.15607 A7 -0.00111 0.14712 D1 -0.00467 0.00337 0.00899 D2 -0.00542 0.00200 -0.00400 0.00906 D3 0.00084 -0.00436 -0.00443 -0.00595 0.00769 ITU= 0 0 1 1 1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00151 0.04566 0.10032 0.12403 0.15340 Eigenvalues --- 0.15663 0.15842 0.34662 0.37102 0.37181 Eigenvalues --- 0.46295 0.53861 RFO step: Lambda=-2.76907531D-03 EMin=-1.50831190D-03 Quartic linear search produced a step of -0.18738. Iteration 1 RMS(Cart)= 0.05552114 RMS(Int)= 0.16982983 Iteration 2 RMS(Cart)= 0.06116160 RMS(Int)= 0.08050037 Iteration 3 RMS(Cart)= 0.05492022 RMS(Int)= 0.00508767 Iteration 4 RMS(Cart)= 0.00431219 RMS(Int)= 0.00019118 Iteration 5 RMS(Cart)= 0.00002494 RMS(Int)= 0.00019048 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06971 -0.00030 -0.00089 -0.00635 -0.00724 2.06246 R2 2.07434 0.00028 -0.00111 0.00241 0.00130 2.07564 R3 2.07960 0.00005 -0.00042 0.00619 0.00578 2.08538 R4 2.68388 -0.00101 -0.00248 -0.01228 -0.01476 2.66911 R5 1.81357 0.00401 0.00607 0.00374 0.00982 1.82338 A1 1.87923 0.00040 -0.00005 0.00187 0.00144 1.88067 A2 1.87145 0.00162 -0.00074 0.01032 0.00975 1.88120 A3 1.88850 -0.00083 -0.00055 -0.03651 -0.03716 1.85134 A4 1.88726 0.00018 -0.00003 0.00302 0.00289 1.89015 A5 1.97487 -0.00064 0.00088 -0.01075 -0.01010 1.96477 A6 1.95825 -0.00055 0.00038 0.03207 0.03248 1.99073 A7 1.89314 -0.00134 0.00025 -0.00784 -0.00759 1.88555 D1 2.59606 0.00052 0.00008 0.56408 0.56460 -3.12253 D2 0.51528 0.00098 -0.00004 0.59297 0.59269 1.10797 D3 -1.62602 0.00165 -0.00096 0.57243 0.57126 -1.05475 Item Value Threshold Converged? Maximum Force 0.004007 0.000450 NO RMS Force 0.001347 0.000300 NO Maximum Displacement 0.369166 0.001800 NO RMS Displacement 0.166207 0.001200 NO Predicted change in Energy=-2.633266D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.511264 -1.704756 -0.043899 2 1 0 -2.297422 -2.764663 0.104565 3 1 0 -2.228044 -1.446914 -1.073341 4 1 0 -3.600505 -1.562641 0.061685 5 8 0 -1.744187 -1.012417 0.919029 6 1 0 -1.925821 -0.069554 0.823963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091409 0.000000 3 H 1.098383 1.768824 0.000000 4 H 1.103536 1.773336 1.784748 0.000000 5 O 1.412434 2.009922 2.095816 2.117475 0.000000 6 H 1.941601 2.814113 2.363942 2.369587 0.964894 6 6 H 0.000000 Stoichiometry CH4O Framework group C1[X(CH4O)] Deg. of freedom 12 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 6 0 -0.658865 0.020323 -0.000196 2 1 0 -1.064159 -0.992663 0.027516 3 1 0 -1.032317 0.505671 -0.912017 4 1 0 -1.057797 0.566945 0.871497 5 8 0 0.746524 -0.120554 0.002319 6 1 0 1.135268 0.762539 -0.004375 --------------------------------------------------------------------- Rotational constants (GHZ): 128.0338002 24.9217926 24.0465798 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3379739717 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 9.36D-03 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\adb3418\1styearlab\methanoltry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968946 0.247235 -0.002916 -0.003205 Ang= 28.63 deg. 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 canonical form, NReq=1711816. 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) = -115.723860761 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0087 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 6 -0.000853643 -0.002927415 -0.001501739 2 1 -0.000792229 -0.001736291 -0.000818114 3 1 -0.000358697 0.000414370 -0.001675671 4 1 0.002018059 0.001010561 0.001071050 5 8 -0.000051526 0.002862623 0.003038715 6 1 0.000038036 0.000376152 -0.000114241 ------------------------------------------------------------------- Cartesian Forces: Max 0.003038715 RMS 0.001542033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003616039 RMS 0.001752457 Search for a local minimum. Step number 13 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.10D-03 DEPred=-2.63D-03 R= 4.19D-01 Trust test= 4.19D-01 RLast= 1.00D+00 DXMaxT set to 3.67D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36464 R2 -0.00065 0.37173 R3 -0.01134 -0.00191 0.35996 R4 0.02430 -0.00376 0.02646 0.44324 R5 -0.00343 0.00150 0.00369 0.01466 0.54320 A1 0.00153 -0.00054 0.00417 -0.01800 0.00458 A2 -0.00262 0.00168 0.00224 -0.01936 0.01987 A3 0.00347 0.01108 -0.00441 0.02911 -0.00839 A4 0.00111 -0.00507 0.00278 -0.01909 -0.00072 A5 -0.00116 -0.00890 -0.00129 0.00686 -0.01574 A6 0.00013 0.00011 0.00079 0.01215 0.00149 A7 -0.00687 0.00573 -0.01708 0.09648 0.01273 D1 0.00222 -0.00048 0.00058 0.00109 0.00248 D2 0.00262 -0.00010 0.00468 -0.00452 0.00493 D3 -0.00236 -0.00201 -0.00606 0.00991 -0.01133 A1 A2 A3 A4 A5 A1 0.15969 A2 0.00200 0.16779 A3 -0.00023 -0.01347 0.13781 A4 -0.00160 -0.00214 0.01669 0.15547 A5 -0.00286 0.00716 0.03126 -0.01701 0.13431 A6 0.00083 0.00007 -0.00585 0.00433 0.00175 A7 0.00084 -0.01449 -0.01931 0.01547 0.03158 D1 -0.00085 0.00288 0.00161 -0.00235 0.00269 D2 -0.00035 0.00519 -0.00449 -0.00274 0.00337 D3 0.00138 -0.01011 0.00717 0.00485 -0.00402 A6 A7 D1 D2 D3 A6 0.16024 A7 -0.00232 0.14914 D1 -0.00479 0.00349 0.00900 D2 -0.00222 0.00106 -0.00409 0.01152 D3 0.00317 -0.00301 -0.00440 -0.00417 0.01146 ITU= 0 0 0 1 1 1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.04517 0.10486 0.12660 0.15477 Eigenvalues --- 0.15708 0.16651 0.34767 0.37179 0.37467 Eigenvalues --- 0.48127 0.54833 RFO step: Lambda=-1.96496060D-04 EMin= 2.10940890D-03 Quartic linear search produced a step of -0.09968. Iteration 1 RMS(Cart)= 0.01278014 RMS(Int)= 0.00012331 Iteration 2 RMS(Cart)= 0.00009968 RMS(Int)= 0.00005422 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06246 0.00142 0.00072 0.00241 0.00314 2.06560 R2 2.07564 0.00158 -0.00013 0.00398 0.00385 2.07949 R3 2.08538 -0.00176 -0.00058 -0.00449 -0.00507 2.08031 R4 2.66911 0.00357 0.00147 0.00696 0.00843 2.67755 R5 1.82338 0.00037 -0.00098 0.00211 0.00114 1.82452 A1 1.88067 -0.00033 -0.00014 0.00335 0.00313 1.88381 A2 1.88120 0.00000 -0.00097 0.00363 0.00271 1.88391 A3 1.85134 0.00294 0.00370 0.01518 0.01887 1.87021 A4 1.89015 0.00008 -0.00029 -0.00242 -0.00279 1.88736 A5 1.96477 0.00109 0.00101 0.00365 0.00457 1.96934 A6 1.99073 -0.00362 -0.00324 -0.02168 -0.02494 1.96579 A7 1.88555 0.00002 0.00076 -0.00494 -0.00419 1.88136 D1 -3.12253 0.00063 -0.05628 0.05197 -0.00421 -3.12674 D2 1.10797 -0.00138 -0.05908 0.03651 -0.02257 1.08539 D3 -1.05475 0.00052 -0.05695 0.05418 -0.00287 -1.05762 Item Value Threshold Converged? Maximum Force 0.003616 0.000450 NO RMS Force 0.001752 0.000300 NO Maximum Displacement 0.020565 0.001800 NO RMS Displacement 0.012780 0.001200 NO Predicted change in Energy=-1.153271D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.505903 -1.710468 -0.044064 2 1 0 -2.302578 -2.775173 0.096858 3 1 0 -2.228390 -1.446129 -1.075584 4 1 0 -3.589622 -1.554205 0.070011 5 8 0 -1.748699 -1.008389 0.926156 6 1 0 -1.932049 -0.066583 0.818625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093068 0.000000 3 H 1.100418 1.773832 0.000000 4 H 1.100854 1.774250 1.782419 0.000000 5 O 1.416897 2.028803 2.104443 2.102355 0.000000 6 H 1.943167 2.827490 2.361989 2.349679 0.965494 6 6 H 0.000000 Stoichiometry CH4O Framework group C1[X(CH4O)] Deg. of freedom 12 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 6 0 -0.661072 0.019054 -0.000177 2 1 0 -1.086157 -0.987835 0.016370 3 1 0 -1.038796 0.531618 -0.897687 4 1 0 -1.032685 0.558588 0.884518 5 8 0 0.748743 -0.122438 -0.000137 6 1 0 1.134124 0.762808 -0.001046 --------------------------------------------------------------------- Rotational constants (GHZ): 127.7164361 24.8117622 23.9246954 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2616097646 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 9.44D-03 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\adb3418\1styearlab\methanoltry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.007963 -0.002067 0.002096 Ang= -0.97 deg. 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 canonical form, NReq=1711816. 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) = -115.723958484 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0088 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 6 -0.001177067 0.000466461 -0.000478069 2 1 0.000217351 0.000147250 0.000250529 3 1 0.000171889 -0.000066999 -0.000158163 4 1 0.000042026 -0.000395713 -0.000139753 5 8 0.000687020 0.000255409 0.000629225 6 1 0.000058781 -0.000406408 -0.000103769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177067 RMS 0.000429004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000757985 RMS 0.000366275 Search for a local minimum. Step number 14 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 DE= -9.77D-05 DEPred=-1.15D-04 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 4.12D-02 DXNew= 6.1773D-01 1.2368D-01 Trust test= 8.47D-01 RLast= 4.12D-02 DXMaxT set to 3.67D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36424 R2 -0.00259 0.36817 R3 -0.00969 0.00158 0.35663 R4 0.01829 -0.01335 0.03616 0.41838 R5 -0.00138 0.00302 0.00174 0.01726 0.54486 A1 -0.00262 -0.00478 0.00903 -0.02720 0.00294 A2 -0.00243 0.00180 0.00208 -0.01918 0.02004 A3 0.00403 0.00799 -0.00222 0.01809 -0.00289 A4 0.00451 -0.00130 -0.00142 -0.01058 0.00022 A5 -0.00141 -0.01026 -0.00014 0.00261 -0.01424 A6 0.00021 0.00453 -0.00266 0.02686 -0.00474 A7 -0.00552 0.00698 -0.01856 0.09903 0.01346 D1 0.00510 0.00195 -0.00239 0.00578 0.00435 D2 -0.00541 -0.00734 0.01332 -0.01907 0.00035 D3 0.00137 0.00129 -0.01002 0.01646 -0.00912 A1 A2 A3 A4 A5 A1 0.15979 A2 0.00181 0.16780 A3 -0.01017 -0.01295 0.14274 A4 -0.00091 -0.00202 0.02457 0.15427 A5 -0.00585 0.00730 0.03175 -0.01456 0.13416 A6 0.01260 -0.00051 -0.00993 -0.00514 0.00170 A7 0.00044 -0.01440 -0.01594 0.01553 0.03255 D1 -0.00229 0.00309 0.00900 -0.00173 0.00478 D2 0.00248 0.00468 -0.02469 -0.00351 -0.00245 D3 -0.00008 -0.00987 0.01659 0.00533 -0.00132 A6 A7 D1 D2 D3 A6 0.16298 A7 -0.00624 0.14939 D1 -0.01329 0.00422 0.01099 D2 0.02124 -0.00058 -0.00878 0.02227 D3 -0.00775 -0.00219 -0.00212 -0.00946 0.01406 ITU= 1 0 0 0 1 1 1 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.04665 0.10831 0.12442 0.15416 Eigenvalues --- 0.15772 0.19182 0.34512 0.36678 0.37283 Eigenvalues --- 0.46326 0.54994 RFO step: Lambda=-1.50774926D-05 EMin= 2.15293405D-03 Quartic linear search produced a step of -0.11824. Iteration 1 RMS(Cart)= 0.00732133 RMS(Int)= 0.00008258 Iteration 2 RMS(Cart)= 0.00007109 RMS(Int)= 0.00000988 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06560 -0.00007 -0.00037 0.00001 -0.00036 2.06523 R2 2.07949 0.00018 -0.00045 0.00133 0.00087 2.08036 R3 2.08031 -0.00011 0.00060 -0.00191 -0.00131 2.07901 R4 2.67755 0.00068 -0.00100 0.00503 0.00403 2.68158 R5 1.82452 -0.00040 -0.00013 -0.00067 -0.00081 1.82371 A1 1.88381 0.00004 -0.00037 0.00014 -0.00021 1.88359 A2 1.88391 -0.00009 -0.00032 -0.00224 -0.00257 1.88134 A3 1.87021 -0.00076 -0.00223 -0.00541 -0.00764 1.86257 A4 1.88736 0.00006 0.00033 0.00342 0.00374 1.89110 A5 1.96934 0.00001 -0.00054 0.00442 0.00388 1.97322 A6 1.96579 0.00070 0.00295 -0.00071 0.00223 1.96802 A7 1.88136 -0.00023 0.00049 -0.00693 -0.00644 1.87493 D1 -3.12674 -0.00013 0.00050 -0.02130 -0.02082 3.13562 D2 1.08539 0.00031 0.00267 -0.02054 -0.01785 1.06754 D3 -1.05762 -0.00032 0.00034 -0.02793 -0.02758 -1.08521 Item Value Threshold Converged? Maximum Force 0.000758 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.013164 0.001800 NO RMS Displacement 0.007344 0.001200 NO Predicted change in Energy=-9.397857D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.508266 -1.708216 -0.044629 2 1 0 -2.300054 -2.771602 0.097614 3 1 0 -2.228689 -1.443269 -1.075928 4 1 0 -3.592384 -1.559733 0.069380 5 8 0 -1.752764 -1.010032 0.932815 6 1 0 -1.925084 -0.068095 0.812751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092875 0.000000 3 H 1.100881 1.773912 0.000000 4 H 1.100162 1.771875 1.784645 0.000000 5 O 1.419029 2.024899 2.109324 2.105206 0.000000 6 H 1.940412 2.821520 2.355926 2.357430 0.965067 6 6 H 0.000000 Stoichiometry CH4O Framework group C1[X(CH4O)] Deg. of freedom 12 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 6 0 -0.661849 0.019553 -0.000132 2 1 0 -1.078884 -0.990577 -0.009782 3 1 0 -1.042229 0.551567 -0.885688 4 1 0 -1.038183 0.530055 0.898823 5 8 0 0.750126 -0.121754 -0.000617 6 1 0 1.129383 0.765664 0.002372 --------------------------------------------------------------------- Rotational constants (GHZ): 127.6379327 24.7624327 23.8850630 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2369410344 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 9.46D-03 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\adb3418\1styearlab\methanoltry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.011191 0.000137 -0.001222 Ang= -1.29 deg. Keep R1 ints in memory in canonical form, NReq=1711816. 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) = -115.723957204 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0088 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 6 0.000292459 -0.000814833 0.000739081 2 1 -0.000014725 -0.000214537 -0.000279891 3 1 0.000130436 0.000230590 0.000425970 4 1 -0.000211714 0.000240794 -0.000160232 5 8 -0.000448620 0.000206845 -0.001129404 6 1 0.000252163 0.000351141 0.000404476 ------------------------------------------------------------------- Cartesian Forces: Max 0.001129404 RMS 0.000451572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000978106 RMS 0.000416888 Search for a local minimum. Step number 15 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= 1.28D-06 DEPred=-9.40D-06 R=-1.36D-01 Trust test=-1.36D-01 RLast= 4.09D-02 DXMaxT set to 1.84D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36275 R2 -0.00697 0.37137 R3 -0.00566 -0.00016 0.35722 R4 0.00604 -0.01514 0.04036 0.39060 R5 0.00185 0.00032 0.00331 0.01782 0.54712 A1 -0.00122 -0.00145 0.00591 -0.01740 0.00052 A2 -0.00051 0.00255 0.00102 -0.01384 0.01961 A3 0.00795 0.00063 0.00313 0.01006 0.00298 A4 0.00309 -0.00360 0.00083 -0.01824 0.00186 A5 -0.00376 0.00451 -0.01209 0.02933 -0.02554 A6 -0.00025 0.00230 -0.00068 0.02132 -0.00314 A7 -0.00267 -0.01058 -0.00436 0.06732 0.02692 D1 0.00493 0.00542 -0.00529 0.01280 0.00173 D2 -0.00457 -0.00076 0.00758 -0.00344 -0.00459 D3 0.00238 -0.00918 -0.00140 -0.00379 -0.00113 A1 A2 A3 A4 A5 A1 0.15853 A2 0.00025 0.16683 A3 -0.01291 -0.01222 0.15472 A4 0.00032 -0.00077 0.02607 0.15314 A5 -0.00467 0.00374 0.01256 -0.01429 0.15972 A6 0.01305 0.00032 -0.00783 -0.00565 -0.00029 A7 -0.00099 -0.01019 0.00697 0.01523 0.00205 D1 -0.00232 0.00210 0.00483 -0.00144 0.00988 D2 0.00150 0.00234 -0.03174 -0.00223 0.00443 D3 -0.00039 -0.00708 0.02970 0.00473 -0.01786 A6 A7 D1 D2 D3 A6 0.16305 A7 -0.00390 0.18579 D1 -0.01360 -0.00186 0.01195 D2 0.02128 -0.00883 -0.00767 0.02286 D3 -0.00669 0.01756 -0.00532 -0.01347 0.02461 ITU= -1 1 0 0 0 1 1 1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00195 0.10052 0.10824 0.14110 0.15599 Eigenvalues --- 0.17567 0.20005 0.34094 0.35913 0.37540 Eigenvalues --- 0.43538 0.55440 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-6.18962132D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.46719 0.53281 Iteration 1 RMS(Cart)= 0.00270591 RMS(Int)= 0.00000725 Iteration 2 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06523 0.00017 0.00019 0.00022 0.00041 2.06565 R2 2.08036 -0.00031 -0.00047 -0.00015 -0.00062 2.07975 R3 2.07901 0.00022 0.00070 0.00003 0.00072 2.07973 R4 2.68158 -0.00033 -0.00215 0.00046 -0.00168 2.67989 R5 1.82371 0.00025 0.00043 -0.00051 -0.00007 1.82364 A1 1.88359 0.00000 0.00011 -0.00054 -0.00043 1.88316 A2 1.88134 0.00013 0.00137 0.00056 0.00192 1.88326 A3 1.86257 0.00063 0.00407 -0.00018 0.00389 1.86646 A4 1.89110 -0.00001 -0.00199 0.00015 -0.00184 1.88926 A5 1.97322 -0.00081 -0.00207 -0.00268 -0.00474 1.96848 A6 1.96802 0.00010 -0.00119 0.00270 0.00152 1.96954 A7 1.87493 0.00098 0.00343 0.00223 0.00566 1.88059 D1 3.13562 -0.00020 0.01109 -0.01371 -0.00262 3.13300 D2 1.06754 -0.00015 0.00951 -0.01139 -0.00189 1.06566 D3 -1.08521 0.00042 0.01470 -0.01162 0.00309 -1.08212 Item Value Threshold Converged? Maximum Force 0.000978 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.004774 0.001800 NO RMS Displacement 0.002705 0.001200 NO Predicted change in Energy=-7.629812D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.508809 -1.709651 -0.043322 2 1 0 -2.299980 -2.773489 0.096291 3 1 0 -2.228347 -1.442265 -1.073402 4 1 0 -3.593445 -1.560301 0.068290 5 8 0 -1.753378 -1.008920 0.931057 6 1 0 -1.923283 -0.066320 0.813088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093093 0.000000 3 H 1.100555 1.773548 0.000000 4 H 1.100545 1.773601 1.783504 0.000000 5 O 1.418137 2.027144 2.105051 2.105762 0.000000 6 H 1.943403 2.825679 2.354810 2.361386 0.965027 6 6 H 0.000000 Stoichiometry CH4O Framework group C1[X(CH4O)] Deg. of freedom 12 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 6 0 -0.661666 0.019400 0.000058 2 1 0 -1.082881 -0.989235 -0.009139 3 1 0 -1.036753 0.550670 -0.887795 4 1 0 -1.039366 0.535604 0.895644 5 8 0 0.749398 -0.122066 0.000084 6 1 0 1.133811 0.763091 0.000271 --------------------------------------------------------------------- Rotational constants (GHZ): 127.7274849 24.7769172 23.8971413 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2457717282 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 9.45D-03 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\adb3418\1styearlab\methanoltry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001490 0.000441 0.000747 Ang= 0.20 deg. Keep R1 ints in memory in canonical form, NReq=1711816. 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) = -115.723963864 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0088 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 6 0.000045581 0.000073070 -0.000137435 2 1 0.000031692 0.000061030 0.000071176 3 1 -0.000019132 -0.000048370 -0.000010076 4 1 -0.000006753 0.000040895 0.000048779 5 8 0.000040495 -0.000248552 0.000053017 6 1 -0.000091883 0.000121929 -0.000025461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248552 RMS 0.000086020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138216 RMS 0.000076205 Search for a local minimum. Step number 16 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= -6.66D-06 DEPred=-7.63D-06 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-02 DXNew= 3.0887D-01 3.0456D-02 Trust test= 8.73D-01 RLast= 1.02D-02 DXMaxT set to 1.84D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36446 R2 -0.00605 0.37216 R3 -0.00687 -0.00105 0.35826 R4 0.01009 -0.01197 0.03658 0.40020 R5 -0.00131 0.00036 0.00390 0.01018 0.55177 A1 -0.00123 -0.00218 0.00659 -0.01731 0.00067 A2 -0.00329 0.00250 0.00157 -0.02182 0.02078 A3 0.01127 0.00088 0.00227 0.01872 -0.00172 A4 0.00231 -0.00293 0.00033 -0.02057 0.00219 A5 -0.00656 0.00381 -0.01075 0.02563 -0.01540 A6 0.00005 0.00202 -0.00062 0.01846 -0.01009 A7 -0.00011 -0.00942 -0.00608 0.07060 0.01717 D1 0.00178 0.00561 -0.00483 0.00534 0.00641 D2 -0.00509 -0.00187 0.00871 -0.00503 -0.00433 D3 0.00404 -0.00840 -0.00246 0.00031 -0.00318 A1 A2 A3 A4 A5 A1 0.15840 A2 0.00130 0.16462 A3 -0.01369 -0.01430 0.15834 A4 0.00075 -0.00217 0.02626 0.15237 A5 -0.00688 0.01226 0.00234 -0.00974 0.16644 A6 0.01580 -0.00611 -0.00103 -0.01010 -0.00186 A7 0.00110 -0.01934 0.01679 0.01066 -0.00260 D1 -0.00229 0.00304 -0.00012 -0.00102 0.02034 D2 0.00174 0.00352 -0.03275 -0.00211 0.00278 D3 -0.00048 -0.00821 0.03274 0.00438 -0.02067 A6 A7 D1 D2 D3 A6 0.16253 A7 -0.00442 0.18849 D1 -0.02089 -0.01192 0.01667 D2 0.02405 -0.00751 -0.00758 0.02365 D3 -0.00606 0.02049 -0.00720 -0.01404 0.02564 ITU= 1 -1 1 0 0 0 1 1 1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00273 0.10310 0.10762 0.14308 0.15722 Eigenvalues --- 0.18359 0.20676 0.34453 0.36392 0.37576 Eigenvalues --- 0.44492 0.55512 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-2.10691639D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.65487 0.15748 0.18765 Iteration 1 RMS(Cart)= 0.00295501 RMS(Int)= 0.00001343 Iteration 2 RMS(Cart)= 0.00001121 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06565 -0.00004 -0.00007 -0.00003 -0.00010 2.06555 R2 2.07975 -0.00001 0.00005 0.00002 0.00007 2.07982 R3 2.07973 0.00002 0.00000 0.00003 0.00002 2.07975 R4 2.67989 -0.00007 -0.00017 0.00008 -0.00009 2.67980 R5 1.82364 0.00014 0.00018 0.00009 0.00027 1.82391 A1 1.88316 0.00002 0.00019 0.00001 0.00020 1.88337 A2 1.88326 0.00005 -0.00018 0.00027 0.00009 1.88335 A3 1.86646 -0.00014 0.00009 -0.00080 -0.00071 1.86575 A4 1.88926 0.00003 -0.00007 0.00029 0.00022 1.88948 A5 1.96848 0.00013 0.00091 -0.00032 0.00059 1.96907 A6 1.96954 -0.00009 -0.00094 0.00054 -0.00040 1.96914 A7 1.88059 -0.00009 -0.00075 0.00031 -0.00044 1.88015 D1 3.13300 0.00006 0.00481 0.00468 0.00949 -3.14069 D2 1.06566 0.00004 0.00400 0.00536 0.00936 1.07502 D3 -1.08212 -0.00002 0.00411 0.00481 0.00892 -1.07320 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.006031 0.001800 NO RMS Displacement 0.002956 0.001200 NO Predicted change in Energy=-5.689898D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.508198 -1.709492 -0.043992 2 1 0 -2.300621 -2.773309 0.097227 3 1 0 -2.228327 -1.443980 -1.074758 4 1 0 -3.592493 -1.558396 0.068702 5 8 0 -1.751128 -1.009025 0.929231 6 1 0 -1.926475 -0.066745 0.815592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093040 0.000000 3 H 1.100592 1.773667 0.000000 4 H 1.100557 1.773629 1.783687 0.000000 5 O 1.418088 2.026542 2.105440 2.105456 0.000000 6 H 1.943169 2.825159 2.358244 2.357644 0.965169 6 6 H 0.000000 Stoichiometry CH4O Framework group C1[X(CH4O)] Deg. of freedom 12 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 6 0 -0.661650 0.019413 0.000003 2 1 0 -1.082125 -0.989516 0.000919 3 1 0 -1.038230 0.542197 -0.892291 4 1 0 -1.038114 0.543740 0.891396 5 8 0 0.749366 -0.122039 -0.000007 6 1 0 1.133444 0.763418 0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 127.7006288 24.7801976 23.9000007 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2465026363 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 9.45D-03 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\adb3418\1styearlab\methanoltry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003834 -0.000182 -0.000080 Ang= 0.44 deg. Keep R1 ints in memory in canonical form, NReq=1711816. 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) = -115.723964375 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0088 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 6 -0.000005869 -0.000010807 -0.000039129 2 1 0.000002483 0.000003847 0.000000297 3 1 -0.000006164 -0.000004727 0.000022051 4 1 0.000005936 0.000001211 0.000004723 5 8 -0.000000549 -0.000001975 0.000013524 6 1 0.000004162 0.000012451 -0.000001467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039129 RMS 0.000012180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023322 RMS 0.000008681 Search for a local minimum. Step number 17 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -5.11D-07 DEPred=-5.69D-07 R= 8.97D-01 Trust test= 8.97D-01 RLast= 1.61D-02 DXMaxT set to 1.84D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36367 R2 -0.00723 0.37124 R3 -0.00629 0.00007 0.35800 R4 0.00757 -0.01526 0.03859 0.38908 R5 -0.00052 0.00343 0.00431 0.00845 0.54849 A1 -0.00064 -0.00099 0.00611 -0.01522 0.00021 A2 -0.00413 0.00261 0.00315 -0.02768 0.02049 A3 0.01072 -0.00209 0.00173 0.02093 0.00102 A4 0.00182 -0.00295 0.00116 -0.02404 0.00162 A5 -0.00564 0.00554 -0.01144 0.02858 -0.01618 A6 -0.00129 0.00014 0.00068 0.01402 -0.00789 A7 -0.00098 -0.01056 -0.00517 0.06625 0.01650 D1 0.00095 0.00515 -0.00350 0.00066 0.00697 D2 -0.00444 -0.00004 0.00836 -0.00319 -0.00478 D3 0.00440 -0.00789 -0.00281 0.00175 -0.00328 A1 A2 A3 A4 A5 A1 0.15833 A2 0.00156 0.16428 A3 -0.01374 -0.01369 0.15624 A4 0.00099 -0.00286 0.02701 0.15173 A5 -0.00727 0.01293 0.00261 -0.00927 0.16570 A6 0.01642 -0.00601 -0.00253 -0.01030 -0.00068 A7 0.00149 -0.02083 0.01785 0.00963 -0.00190 D1 -0.00220 0.00325 -0.00013 -0.00130 0.02093 D2 0.00182 0.00388 -0.03301 -0.00189 0.00248 D3 -0.00059 -0.00796 0.03269 0.00460 -0.02092 A6 A7 D1 D2 D3 A6 0.16120 A7 -0.00533 0.18720 D1 -0.02095 -0.01288 0.01724 D2 0.02484 -0.00730 -0.00745 0.02407 D3 -0.00579 0.02085 -0.00705 -0.01412 0.02557 ITU= 0 1 -1 1 0 0 0 1 1 1 0 -1 0 -1 1 1 Eigenvalues --- 0.00318 0.10297 0.10711 0.14183 0.15484 Eigenvalues --- 0.18220 0.20668 0.34251 0.36005 0.37633 Eigenvalues --- 0.43841 0.55135 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.91184 0.07394 0.01089 0.00333 Iteration 1 RMS(Cart)= 0.00027132 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06555 0.00000 0.00000 -0.00001 -0.00001 2.06554 R2 2.07982 -0.00002 0.00000 -0.00007 -0.00007 2.07975 R3 2.07975 -0.00001 -0.00001 -0.00001 -0.00001 2.07974 R4 2.67980 0.00002 0.00002 0.00002 0.00004 2.67984 R5 1.82391 0.00001 -0.00002 0.00004 0.00002 1.82392 A1 1.88337 0.00000 -0.00001 0.00002 0.00001 1.88338 A2 1.88335 0.00000 -0.00003 0.00005 0.00002 1.88338 A3 1.86575 0.00000 0.00003 -0.00006 -0.00002 1.86572 A4 1.88948 0.00000 -0.00001 0.00004 0.00003 1.88951 A5 1.96907 0.00000 0.00000 0.00001 0.00002 1.96909 A6 1.96914 -0.00001 0.00001 -0.00006 -0.00006 1.96908 A7 1.88015 0.00001 -0.00002 0.00005 0.00003 1.88018 D1 -3.14069 0.00000 -0.00073 -0.00018 -0.00091 3.14159 D2 1.07502 0.00000 -0.00074 -0.00017 -0.00091 1.07411 D3 -1.07320 0.00000 -0.00074 -0.00018 -0.00092 -1.07412 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000562 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-5.650080D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.093 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1006 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1006 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4181 -DE/DX = 0.0 ! ! R5 R(5,6) 0.9652 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.909 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.9082 -DE/DX = 0.0 ! ! A3 A(2,1,5) 106.8994 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.259 -DE/DX = 0.0 ! ! A5 A(3,1,5) 112.8195 -DE/DX = 0.0 ! ! A6 A(4,1,5) 112.8232 -DE/DX = 0.0 ! ! A7 A(1,5,6) 107.7247 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 180.0515 -DE/DX = 0.0 ! ! D2 D(3,1,5,6) 61.594 -DE/DX = 0.0 ! ! D3 D(4,1,5,6) -61.4898 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.508198 -1.709492 -0.043992 2 1 0 -2.300621 -2.773309 0.097227 3 1 0 -2.228327 -1.443980 -1.074758 4 1 0 -3.592493 -1.558396 0.068702 5 8 0 -1.751128 -1.009025 0.929231 6 1 0 -1.926475 -0.066745 0.815592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093040 0.000000 3 H 1.100592 1.773667 0.000000 4 H 1.100557 1.773629 1.783687 0.000000 5 O 1.418088 2.026542 2.105440 2.105456 0.000000 6 H 1.943169 2.825159 2.358244 2.357644 0.965169 6 6 H 0.000000 Stoichiometry CH4O Framework group C1[X(CH4O)] Deg. of freedom 12 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 6 0 -0.661650 0.019413 0.000003 2 1 0 -1.082125 -0.989516 0.000919 3 1 0 -1.038230 0.542197 -0.892291 4 1 0 -1.038114 0.543740 0.891396 5 8 0 0.749366 -0.122039 -0.000007 6 1 0 1.133444 0.763418 0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 127.7006288 24.7801976 23.9000007 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14032 -10.22505 -1.01060 -0.67798 -0.50124 Alpha occ. eigenvalues -- -0.43327 -0.41891 -0.32944 -0.26492 Alpha virt. eigenvalues -- 0.07706 0.13105 0.16701 0.17526 0.20619 Alpha virt. eigenvalues -- 0.53165 0.55961 0.57160 0.76384 0.83186 Alpha virt. eigenvalues -- 0.84336 0.88112 0.94309 0.96508 1.00998 Alpha virt. eigenvalues -- 1.06733 1.36345 1.40243 1.52371 1.59040 Alpha virt. eigenvalues -- 1.81396 1.92418 1.98401 2.03895 2.05881 Alpha virt. eigenvalues -- 2.06649 2.33330 2.37282 2.54631 2.58198 Alpha virt. eigenvalues -- 2.66915 2.69655 2.78800 2.84835 2.97347 Alpha virt. eigenvalues -- 3.15635 3.35567 3.41202 3.51579 3.84016 Alpha virt. eigenvalues -- 4.40851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.700943 0.397022 0.374561 0.374562 0.260226 -0.033362 2 H 0.397022 0.588768 -0.038001 -0.037976 -0.037640 0.007022 3 H 0.374561 -0.038001 0.668306 -0.052420 -0.036357 -0.005547 4 H 0.374562 -0.037976 -0.052420 0.668271 -0.036326 -0.005572 5 O 0.260226 -0.037640 -0.036357 -0.036326 8.095349 0.286573 6 H -0.033362 0.007022 -0.005547 -0.005572 0.286573 0.444837 Mulliken charges: 1 1 C -0.073952 2 H 0.120806 3 H 0.089460 4 H 0.089461 5 O -0.531824 6 H 0.306050 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225774 5 O -0.225774 Electronic spatial extent (au): = 84.0251 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7345 Y= 1.4928 Z= 0.0002 Tot= 1.6637 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.5599 YY= -12.0037 ZZ= -13.5513 XY= 2.1914 XZ= -0.0002 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1451 YY= 0.7012 ZZ= -0.8463 XY= 2.1914 XZ= -0.0002 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7280 YYY= 0.5077 ZZZ= -0.0006 XYY= 1.9358 XXY= 2.1218 XXZ= 0.0005 XZZ= 0.6734 YZZ= 0.4777 YYZ= 0.0013 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -59.8820 YYYY= -19.4436 ZZZZ= -19.1472 XXXY= 3.5467 XXXZ= -0.0006 YYYX= 2.7216 YYYZ= -0.0002 ZZZX= 0.0007 ZZZY= 0.0000 XXYY= -12.1613 XXZZ= -13.7619 YYZZ= -6.6047 XXYZ= -0.0002 YYXZ= -0.0015 ZZXY= -0.0509 N-N= 4.024650263632D+01 E-N=-3.516311830244D+02 KE= 1.147102297301D+02 1|1| IMPERIAL COLLEGE-SKLB-L4-046|FOpt|RB3LYP|6-31G(d,p)|C1H4O1|ADB341 8|22-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine||Title Card Required||0,1|C,-2.5081980448,-1.70949243 35,-0.0439920589|H,-2.3006214039,-2.773309331,0.0972272482|H,-2.228327 1589,-1.4439795072,-1.0747579453|H,-3.5924929885,-1.5583956379,0.06870 17934|O,-1.7511277314,-1.0090246359,0.9292307564|H,-1.9264749579,-0.06 67448413,0.8155920466||Version=EM64W-G09RevD.01|State=1-A|HF=-115.7239 644|RMSD=1.184e-009|RMSF=1.218e-005|Dipole=-0.3855841,0.310728,-0.4280 029|Quadrupole=-0.9183568,1.9104158,-0.992059,0.0922298,-0.3354354,0.3 666551|PG=C01 [X(C1H4O1)]||@ POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 2 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 22 01:56:40 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\methanoltry.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5081980448,-1.7094924335,-0.0439920589 H,0,-2.3006214039,-2.773309331,0.0972272482 H,0,-2.2283271589,-1.4439795072,-1.0747579453 H,0,-3.5924929885,-1.5583956379,0.0687017934 O,0,-1.7511277314,-1.0090246359,0.9292307564 H,0,-1.9264749579,-0.0667448413,0.8155920466 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.093 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1006 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4181 calculate D2E/DX2 analytically ! ! R5 R(5,6) 0.9652 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.909 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.9082 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 106.8994 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.259 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 112.8195 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 112.8232 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 107.7247 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -179.9485 calculate D2E/DX2 analytically ! ! D2 D(3,1,5,6) 61.594 calculate D2E/DX2 analytically ! ! D3 D(4,1,5,6) -61.4898 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 6 0 -2.508198 -1.709492 -0.043992 2 1 0 -2.300621 -2.773309 0.097227 3 1 0 -2.228327 -1.443980 -1.074758 4 1 0 -3.592493 -1.558396 0.068702 5 8 0 -1.751128 -1.009025 0.929231 6 1 0 -1.926475 -0.066745 0.815592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093040 0.000000 3 H 1.100592 1.773667 0.000000 4 H 1.100557 1.773629 1.783687 0.000000 5 O 1.418088 2.026542 2.105440 2.105456 0.000000 6 H 1.943169 2.825159 2.358244 2.357644 0.965169 6 6 H 0.000000 Stoichiometry CH4O Framework group C1[X(CH4O)] Deg. of freedom 12 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 6 0 -0.661650 0.019413 0.000003 2 1 0 -1.082125 -0.989516 0.000919 3 1 0 -1.038230 0.542197 -0.892291 4 1 0 -1.038114 0.543740 0.891396 5 8 0 0.749366 -0.122039 -0.000007 6 1 0 1.133444 0.763418 0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 127.7006288 24.7801976 23.9000007 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2465026363 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 9.45D-03 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\adb3418\1styearlab\methanoltry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=1711816. 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) = -115.723964375 A.U. after 1 cycles NFock= 1 Conv=0.20D-09 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 50 NOA= 9 NOB= 9 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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 canonical form, NReq=1684096. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 1.76D-15 4.76D-09 XBig12= 8.80D+00 1.34D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.76D-15 4.76D-09 XBig12= 4.99D-01 2.53D-01. 18 vectors produced by pass 2 Test12= 1.76D-15 4.76D-09 XBig12= 4.98D-03 1.84D-02. 18 vectors produced by pass 3 Test12= 1.76D-15 4.76D-09 XBig12= 6.39D-06 7.27D-04. 18 vectors produced by pass 4 Test12= 1.76D-15 4.76D-09 XBig12= 5.70D-09 1.63D-05. 5 vectors produced by pass 5 Test12= 1.76D-15 4.76D-09 XBig12= 2.37D-12 3.64D-07. 1 vectors produced by pass 6 Test12= 1.76D-15 4.76D-09 XBig12= 7.86D-16 8.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 96 with 21 vectors. Isotropic polarizability for W= 0.000000 16.02 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14032 -10.22505 -1.01060 -0.67798 -0.50124 Alpha occ. eigenvalues -- -0.43327 -0.41891 -0.32944 -0.26492 Alpha virt. eigenvalues -- 0.07706 0.13105 0.16701 0.17526 0.20619 Alpha virt. eigenvalues -- 0.53165 0.55961 0.57160 0.76384 0.83186 Alpha virt. eigenvalues -- 0.84336 0.88112 0.94309 0.96508 1.00998 Alpha virt. eigenvalues -- 1.06733 1.36345 1.40243 1.52371 1.59040 Alpha virt. eigenvalues -- 1.81396 1.92418 1.98401 2.03895 2.05881 Alpha virt. eigenvalues -- 2.06649 2.33330 2.37282 2.54631 2.58198 Alpha virt. eigenvalues -- 2.66915 2.69655 2.78800 2.84835 2.97347 Alpha virt. eigenvalues -- 3.15635 3.35567 3.41202 3.51579 3.84016 Alpha virt. eigenvalues -- 4.40851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.700943 0.397022 0.374561 0.374562 0.260226 -0.033362 2 H 0.397022 0.588768 -0.038001 -0.037976 -0.037640 0.007022 3 H 0.374561 -0.038001 0.668306 -0.052420 -0.036357 -0.005547 4 H 0.374562 -0.037976 -0.052420 0.668271 -0.036326 -0.005572 5 O 0.260226 -0.037640 -0.036357 -0.036326 8.095349 0.286573 6 H -0.033362 0.007022 -0.005547 -0.005572 0.286573 0.444837 Mulliken charges: 1 1 C -0.073952 2 H 0.120806 3 H 0.089460 4 H 0.089461 5 O -0.531824 6 H 0.306050 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225774 5 O -0.225774 APT charges: 1 1 C 0.517752 2 H -0.022645 3 H -0.083728 4 H -0.083686 5 O -0.565604 6 H 0.237912 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.327692 5 O -0.327692 Electronic spatial extent (au): = 84.0251 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7345 Y= 1.4928 Z= 0.0002 Tot= 1.6637 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.5599 YY= -12.0037 ZZ= -13.5513 XY= 2.1914 XZ= -0.0002 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1451 YY= 0.7012 ZZ= -0.8463 XY= 2.1914 XZ= -0.0002 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7280 YYY= 0.5077 ZZZ= -0.0006 XYY= 1.9358 XXY= 2.1218 XXZ= 0.0005 XZZ= 0.6734 YZZ= 0.4777 YYZ= 0.0013 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -59.8820 YYYY= -19.4436 ZZZZ= -19.1472 XXXY= 3.5467 XXXZ= -0.0006 YYYX= 2.7216 YYYZ= -0.0002 ZZZX= 0.0007 ZZZY= 0.0000 XXYY= -12.1613 XXZZ= -13.7619 YYZZ= -6.6047 XXYZ= -0.0002 YYXZ= -0.0015 ZZXY= -0.0509 N-N= 4.024650263632D+01 E-N=-3.516311829765D+02 KE= 1.147102297083D+02 Exact polarizability: 17.532 0.997 16.223 0.001 0.000 14.295 Approx polarizability: 21.647 0.741 20.872 0.001 0.000 17.440 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0016 -0.0014 -0.0005 4.3957 5.5803 13.3994 Low frequencies --- 337.8614 1061.7377 1094.8524 Diagonal vibrational polarizability: 3.5032443 0.2539835 29.6394176 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 A A A Frequencies -- 337.8610 1061.7377 1094.8524 Red. masses -- 1.0693 1.9207 1.8665 Frc consts -- 0.0719 1.2757 1.3182 IR Inten -- 124.5742 118.6540 4.2059 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.18 0.05 0.00 0.20 -0.09 0.00 2 1 0.00 0.00 -0.30 0.64 -0.15 0.00 -0.37 0.14 0.00 3 1 0.06 0.22 0.10 -0.15 -0.21 -0.03 0.42 0.17 0.04 4 1 -0.06 -0.22 0.10 -0.15 -0.21 0.03 0.43 0.17 -0.04 5 8 0.00 0.00 0.06 -0.19 0.02 0.00 -0.15 0.03 0.00 6 1 0.00 0.00 -0.88 0.52 -0.31 0.00 -0.56 0.20 0.00 4 5 6 A A A Frequencies -- 1179.1263 1385.4648 1499.7040 Red. masses -- 1.2714 1.2843 1.1333 Frc consts -- 1.0415 1.4524 1.5018 IR Inten -- 0.5684 27.5755 6.9377 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 0.03 0.12 0.00 -0.10 -0.02 0.00 2 1 0.00 0.00 -0.27 0.42 -0.04 0.00 0.61 -0.30 0.00 3 1 0.64 -0.11 -0.19 -0.14 -0.19 -0.11 0.43 0.27 -0.04 4 1 -0.64 0.11 -0.19 -0.14 -0.19 0.11 0.43 0.27 0.04 5 8 0.00 0.00 -0.06 0.01 -0.08 0.00 -0.01 0.00 0.00 6 1 0.00 0.00 0.00 -0.76 0.27 0.00 -0.02 0.00 0.00 7 8 9 A A A Frequencies -- 1508.6195 1526.6305 2988.1891 Red. masses -- 1.0486 1.0535 1.0377 Frc consts -- 1.4061 1.4467 5.4592 IR Inten -- 1.5035 4.2508 63.9526 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.04 -0.04 0.00 -0.04 0.03 0.00 2 1 0.00 0.00 0.73 0.19 -0.08 0.00 0.10 0.24 0.00 3 1 0.31 0.37 0.06 -0.35 0.43 0.41 0.22 -0.32 0.57 4 1 -0.31 -0.37 0.06 -0.35 0.43 -0.41 0.22 -0.32 -0.56 5 8 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 -0.11 0.03 0.00 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 3033.7829 3121.8309 3825.5148 Red. masses -- 1.1051 1.0962 1.0665 Frc consts -- 5.9929 6.2947 9.1959 IR Inten -- 82.7363 34.2167 13.2187 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 -0.02 -0.09 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.03 0.36 0.90 0.00 0.00 -0.01 0.00 3 1 -0.22 0.35 -0.57 -0.05 0.06 -0.14 0.00 0.00 0.00 4 1 0.22 -0.35 -0.57 -0.05 0.06 0.15 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.06 0.00 6 1 0.00 0.00 0.00 0.00 -0.02 0.00 -0.41 -0.91 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 32.02621 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 14.13259 72.82998 75.51218 X 0.99896 0.04559 0.00000 Y -0.04559 0.99896 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.12866 1.18926 1.14702 Rotational constants (GHZ): 127.70063 24.78020 23.90000 Zero-point vibrational energy 134958.6 (Joules/Mol) 32.25588 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 486.11 1527.60 1575.25 1696.50 1993.37 (Kelvin) 2157.74 2170.56 2196.48 4299.33 4364.93 4491.61 5504.06 Zero-point correction= 0.051403 (Hartree/Particle) Thermal correction to Energy= 0.054705 Thermal correction to Enthalpy= 0.055649 Thermal correction to Gibbs Free Energy= 0.028675 Sum of electronic and zero-point Energies= -115.672561 Sum of electronic and thermal Energies= -115.669259 Sum of electronic and thermal Enthalpies= -115.668315 Sum of electronic and thermal Free Energies= -115.695290 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.328 8.707 56.772 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.324 Rotational 0.889 2.981 18.992 Vibrational 32.551 2.745 1.457 Vibration 1 0.718 1.600 1.222 Q Log10(Q) Ln(Q) Total Bot 0.646409D-13 -13.189493 -30.369930 Total V=0 0.284577D+11 10.454200 24.071686 Vib (Bot) 0.287523D-23 -23.541327 -54.205910 Vib (Bot) 1 0.550331D+00 -0.259376 -0.597235 Vib (V=0) 0.126580D+01 0.102366 0.235706 Vib (V=0) 1 0.124355D+01 0.094663 0.217969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.712383D+07 6.852714 15.778956 Rotational 0.315588D+04 3.499121 8.057024 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005871 -0.000010805 -0.000039128 2 1 0.000002484 0.000003845 0.000000297 3 1 -0.000006164 -0.000004727 0.000022051 4 1 0.000005937 0.000001210 0.000004723 5 8 -0.000000549 -0.000001972 0.000013524 6 1 0.000004163 0.000012448 -0.000001466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039128 RMS 0.000012180 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023322 RMS 0.000008680 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34343 R2 0.00329 0.32240 R3 0.00329 0.00451 0.32248 R4 0.01226 0.01821 0.01820 0.35956 R5 -0.00186 -0.00014 -0.00013 -0.00361 0.52559 A1 0.00629 0.00795 -0.00573 -0.02793 -0.00048 A2 0.00629 -0.00573 0.00795 -0.02793 -0.00047 A3 0.00231 -0.00434 -0.00434 0.02948 0.00790 A4 -0.00479 0.00843 0.00843 -0.02845 0.00123 A5 -0.00445 -0.00187 -0.00434 0.02541 -0.00393 A6 -0.00445 -0.00434 -0.00187 0.02539 -0.00394 A7 0.00309 0.00004 0.00004 0.05219 0.01617 D1 0.00000 0.00554 -0.00553 0.00000 0.00000 D2 -0.00666 -0.00035 0.00678 0.00073 -0.00224 D3 0.00665 -0.00678 0.00036 -0.00075 0.00224 A1 A2 A3 A4 A5 A1 0.07274 A2 0.00400 0.07274 A3 -0.03932 -0.03931 0.13858 A4 0.00478 0.00479 -0.00049 0.07518 A5 -0.03592 -0.00111 -0.03005 -0.04126 0.13732 A6 -0.00111 -0.03592 -0.03005 -0.04126 -0.03424 A7 -0.00542 -0.00541 0.02102 0.00158 -0.00586 D1 0.02121 -0.02121 -0.00001 0.00000 0.01903 D2 -0.02217 -0.00019 -0.02366 0.01811 0.00367 D3 0.00020 0.02217 0.02365 -0.01811 -0.02130 A6 A7 D1 D2 D3 A6 0.13731 A7 -0.00588 0.18510 D1 -0.01903 0.00000 0.02568 D2 0.02131 -0.00351 -0.01126 0.02906 D3 -0.00367 0.00350 -0.01127 -0.01450 0.02905 ITU= 0 Eigenvalues --- 0.00323 0.09061 0.09074 0.13280 0.15811 Eigenvalues --- 0.18521 0.20202 0.31927 0.32335 0.34240 Eigenvalues --- 0.40171 0.52675 Angle between quadratic step and forces= 76.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026913 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06555 0.00000 0.00000 -0.00001 -0.00001 2.06554 R2 2.07982 -0.00002 0.00000 -0.00008 -0.00008 2.07974 R3 2.07975 -0.00001 0.00000 -0.00002 -0.00002 2.07974 R4 2.67980 0.00002 0.00000 0.00006 0.00006 2.67986 R5 1.82391 0.00001 0.00000 0.00002 0.00002 1.82393 A1 1.88337 0.00000 0.00000 0.00002 0.00002 1.88339 A2 1.88335 0.00000 0.00000 0.00003 0.00003 1.88339 A3 1.86575 0.00000 0.00000 -0.00003 -0.00003 1.86571 A4 1.88948 0.00000 0.00000 0.00004 0.00004 1.88952 A5 1.96907 0.00000 0.00000 0.00000 0.00000 1.96907 A6 1.96914 -0.00001 0.00000 -0.00006 -0.00006 1.96907 A7 1.88015 0.00001 0.00000 0.00003 0.00003 1.88018 D1 -3.14069 0.00000 0.00000 -0.00089 -0.00089 -3.14159 D2 1.07502 0.00000 0.00000 -0.00090 -0.00090 1.07412 D3 -1.07320 0.00000 0.00000 -0.00091 -0.00091 -1.07411 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000556 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-5.984593D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.093 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1006 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1006 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4181 -DE/DX = 0.0 ! ! R5 R(5,6) 0.9652 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.909 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.9082 -DE/DX = 0.0 ! ! A3 A(2,1,5) 106.8994 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.259 -DE/DX = 0.0 ! ! A5 A(3,1,5) 112.8195 -DE/DX = 0.0 ! ! A6 A(4,1,5) 112.8232 -DE/DX = 0.0 ! ! A7 A(1,5,6) 107.7247 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -179.9485 -DE/DX = 0.0 ! ! D2 D(3,1,5,6) 61.594 -DE/DX = 0.0 ! ! D3 D(4,1,5,6) -61.4898 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKLB-L4-046|Freq|RB3LYP|6-31G(d,p)|C1H4O1|ADB341 8|22-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LY P/6-31G(d,p) Freq||Title Card Required||0,1|C,-2.5081980448,-1.7094924 335,-0.0439920589|H,-2.3006214039,-2.773309331,0.0972272482|H,-2.22832 71589,-1.4439795072,-1.0747579453|H,-3.5924929885,-1.5583956379,0.0687 017934|O,-1.7511277314,-1.0090246359,0.9292307564|H,-1.9264749579,-0.0 667448413,0.8155920466||Version=EM64W-G09RevD.01|State=1-A|HF=-115.723 9644|RMSD=1.984e-010|RMSF=1.218e-005|ZeroPoint=0.051403|Thermal=0.0547 051|Dipole=-0.3855841,0.310728,-0.4280029|DipoleDeriv=0.5183841,0.1513 038,0.1340536,0.1639513,0.4361982,0.1973593,0.1352312,0.1821997,0.5986 741,0.0428404,0.0379838,-0.0209484,0.0206,-0.149657,0.0032399,-0.02269 35,0.0240258,0.038881,-0.0105974,-0.0490968,0.0445701,-0.0349458,0.001 2467,0.045963,0.0279996,0.0028915,-0.2418341,-0.2509144,-0.0127526,-0. 0114063,0.025609,0.0110999,-0.0264059,0.010436,-0.0459828,-0.0112448,- 0.6046087,-0.1899796,-0.0836681,-0.2177011,-0.4170351,-0.2460821,-0.08 63085,-0.2130345,-0.6751676,0.304896,0.0625413,-0.0626008,0.0424865,0. 1181473,0.0259258,-0.0646647,0.0499002,0.2906914|Polar=15.0087174,0.44 24647,17.5892409,0.8964264,0.8612587,15.450799|PG=C01 [X(C1H4O1)]|NIma g=0||0.53768177,-0.03140927,0.58505457,-0.02566991,-0.03455154,0.52239 384,-0.06381364,0.06155085,-0.00788178,0.06411268,0.05366740,-0.296739 36,0.03954613,-0.05391958,0.32761390,-0.00867336,0.04895535,-0.0574889 6,0.01426237,-0.03631439,0.06102473,-0.07486502,-0.02045197,0.06778350 ,0.00281526,0.00281238,-0.00702684,0.07414131,-0.01862492,-0.07359113, 0.06403278,-0.01035765,-0.00647806,0.02890747,0.02394787,0.07028278,0. 06593739,0.06179499,-0.25274030,0.00256996,0.00246849,-0.00284612,-0.0 6474287,-0.06208196,0.28694475,-0.28098816,0.04109347,0.03621557,-0.00 511702,0.00189042,0.00241956,-0.00803943,0.00358885,0.00340063,0.31309 800,0.04281601,-0.06182209,-0.00459331,0.03095316,-0.00303272,-0.00548 328,-0.00960787,0.00304586,0.00336011,-0.03902115,0.05803532,0.0384250 5,-0.00658825,-0.05845297,-0.00558577,0.00199647,0.00164396,0.02956862 ,-0.00550783,-0.00254958,-0.02966771,0.01042555,0.06028966,-0.11813512 ,-0.02233180,-0.06896126,0.00366187,-0.00232114,0.00187287,0.00559278, 0.00051398,-0.00671078,-0.01953891,-0.02394338,-0.03344526,0.16635363, -0.05406184,-0.13099611,-0.07140148,-0.02462857,-0.02159147,-0.0317396 1,0.00200354,0.00495375,-0.00642879,-0.00812451,0.00222238,-0.00193558 ,-0.02696773,0.63398174,-0.07218192,-0.03360110,-0.15160120,-0.0003683 4,-0.00513548,0.00094462,-0.02649678,-0.02448099,-0.02942558,-0.011915 03,-0.00452646,-0.00156938,0.14075933,0.02739265,0.21652637,0.00012017 ,-0.02845127,-0.00148612,-0.00165915,-0.00212947,-0.00285459,0.0003551 1,0.00093187,-0.00045433,0.00058553,-0.00119678,0.00070507,-0.03793425 ,0.11177912,-0.02979726,0.03853259,0.00761262,-0.02190589,0.00696742,- 0.00359821,0.00022771,-0.00432553,0.00129605,0.00178680,0.00088716,0.0 0057292,0.00155124,0.00160964,0.07505008,-0.48857030,0.04035138,-0.080 93348,0.50691044,0.00216275,-0.03600946,-0.00211041,-0.00299643,-0.002 56122,-0.00327822,0.00091436,-0.00086947,0.00061683,-0.00045302,0.0008 1739,0.00063832,-0.03351490,0.08411282,-0.03487483,0.03388723,-0.04549 006,0.03900830||0.00000587,0.00001080,0.00003913,-0.00000248,-0.000003 85,-0.00000030,0.00000616,0.00000473,-0.00002205,-0.00000594,-0.000001 21,-0.00000472,0.00000055,0.00000197,-0.00001352,-0.00000416,-0.000012 45,0.00000147|||@ HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 22 01:57:01 2019.