Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/265039/Gau-15023.inp" -scrdir="/scratch/webmo-13362/265039/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15024. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-May-2018 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- CH4O methanol ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 H 2 B2 1 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.40701 B2 0.94231 B3 1.11495 B4 1.11495 B5 1.11496 A1 107.38917 A2 108.7045 A3 108.7045 A4 108.69091 D1 -59.82872 D2 59.82872 D3 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.407 estimate D2E/DX2 ! ! R2 R(1,4) 1.115 estimate D2E/DX2 ! ! R3 R(1,5) 1.115 estimate D2E/DX2 ! ! R4 R(1,6) 1.115 estimate D2E/DX2 ! ! R5 R(2,3) 0.9423 estimate D2E/DX2 ! ! A1 A(2,1,4) 108.7045 estimate D2E/DX2 ! ! A2 A(2,1,5) 108.7045 estimate D2E/DX2 ! ! A3 A(2,1,6) 108.6909 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.9431 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.3753 estimate D2E/DX2 ! ! A6 A(5,1,6) 110.3753 estimate D2E/DX2 ! ! A7 A(1,2,3) 107.3892 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -59.8287 estimate D2E/DX2 ! ! D2 D(5,1,2,3) 59.8287 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 180.0 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 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.407013 3 1 0 0.899241 0.000000 1.688632 4 1 0 0.530764 0.912996 -0.357551 5 1 0 0.530764 -0.912996 -0.357551 6 1 0 -1.056161 0.000000 -0.357304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407013 0.000000 3 H 1.913142 0.942308 0.000000 4 H 1.114950 2.056443 2.270726 0.000000 5 H 1.114950 2.056443 2.270726 1.825992 0.000000 6 H 1.114963 2.056281 2.830097 1.830818 1.830818 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050256 0.659574 0.000000 2 8 0 -0.050256 -0.747439 0.000000 3 1 0 0.848985 -1.029058 0.000000 4 1 0 0.480508 1.017124 0.912996 5 1 0 0.480508 1.017124 -0.912996 6 1 0 -1.106417 1.016878 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 122.8645437 25.3274739 24.4064852 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4450642509 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 38 RedAO= T EigKep= 1.30D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1160835. 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) = -115.711564032 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0086 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13424 -10.22953 -1.01855 -0.67473 -0.50289 Alpha occ. eigenvalues -- -0.43681 -0.42296 -0.32709 -0.26098 Alpha virt. eigenvalues -- 0.07706 0.13191 0.16590 0.16794 0.20761 Alpha virt. eigenvalues -- 0.53830 0.57817 0.57934 0.78852 0.84194 Alpha virt. eigenvalues -- 0.85850 0.89127 0.95251 0.97031 1.02517 Alpha virt. eigenvalues -- 1.12091 1.46009 1.49206 1.59256 1.74061 Alpha virt. eigenvalues -- 2.06673 2.09473 2.17314 2.34473 2.37427 Alpha virt. eigenvalues -- 2.47654 2.80593 3.71083 4.20478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.847253 0.261501 -0.031549 0.368290 0.368290 0.384326 2 O 0.261501 8.221243 0.244817 -0.042314 -0.042314 -0.035638 3 H -0.031549 0.244817 0.397567 -0.005428 -0.005428 0.006663 4 H 0.368290 -0.042314 -0.005428 0.632965 -0.045879 -0.034080 5 H 0.368290 -0.042314 -0.005428 -0.045879 0.632965 -0.034080 6 H 0.384326 -0.035638 0.006663 -0.034080 -0.034080 0.553648 Mulliken charges: 1 1 C -0.198111 2 O -0.607296 3 H 0.393358 4 H 0.126444 5 H 0.126444 6 H 0.159160 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.213938 2 O -0.213938 Electronic spatial extent (au): = 83.3126 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4289 Y= 0.8762 Z= 0.0000 Tot= 1.6762 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5312 YY= -13.2504 ZZ= -13.5435 XY= -2.1575 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2438 YY= -0.4753 ZZ= -0.7685 XY= -2.1575 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0352 YYY= -4.2939 ZZZ= 0.0000 XYY= 1.9871 XXY= -2.1109 XXZ= 0.0000 XZZ= 0.6493 YZZ= -0.6926 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.9712 YYYY= -59.9694 ZZZZ= -19.4191 XXXY= -1.0429 XXXZ= 0.0000 YYYX= -1.3451 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.8624 XXZZ= -6.7038 YYZZ= -13.6499 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7416 N-N= 4.044506425087D+01 E-N=-3.520046792572D+02 KE= 1.147211281194D+02 Symmetry A' KE= 1.080899849040D+02 Symmetry A" KE= 6.631143215428D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007588147 0.000000000 -0.004580652 2 8 -0.033198090 0.000000000 0.004611357 3 1 0.025341629 0.000000000 0.008752598 4 1 -0.006856485 -0.008720917 -0.006670781 5 1 -0.006856485 0.008720917 -0.006670781 6 1 0.013981282 0.000000000 0.004558259 ------------------------------------------------------------------- Cartesian Forces: Max 0.033198090 RMS 0.011719240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026796947 RMS 0.011097995 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 0.44478 R2 0.00000 0.32081 R3 0.00000 0.00000 0.32081 R4 0.00000 0.00000 0.00000 0.32080 R5 0.00000 0.00000 0.00000 0.00000 0.59460 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 0.01599 D2 0.00000 0.00000 0.00000 0.01599 D3 0.00000 0.00000 0.00000 0.00000 0.01599 ITU= 0 Eigenvalues --- 0.01599 0.10588 0.10604 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.32080 0.32081 0.32081 Eigenvalues --- 0.44478 0.59460 RFO step: Lambda=-6.46340745D-03 EMin= 1.59901031D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06460622 RMS(Int)= 0.00320441 Iteration 2 RMS(Cart)= 0.00220903 RMS(Int)= 0.00204613 Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00204612 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00204612 ClnCor: largest displacement from symmetrization is 1.17D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65887 0.01337 0.00000 0.02962 0.02962 2.68849 R2 2.10695 -0.00827 0.00000 -0.02526 -0.02526 2.08170 R3 2.10695 -0.00827 0.00000 -0.02526 -0.02526 2.08170 R4 2.10697 -0.01471 0.00000 -0.04493 -0.04493 2.06204 R5 1.78070 0.02680 0.00000 0.04458 0.04458 1.82529 A1 1.89725 0.01388 0.00000 0.08681 0.08419 1.98144 A2 1.89725 0.01388 0.00000 0.08681 0.08419 1.98144 A3 1.89701 -0.00621 0.00000 -0.04413 -0.04376 1.85325 A4 1.91887 -0.00739 0.00000 -0.03031 -0.03495 1.88392 A5 1.92641 -0.00674 0.00000 -0.04748 -0.04713 1.87928 A6 1.92641 -0.00674 0.00000 -0.04748 -0.04713 1.87928 A7 1.87429 0.00139 0.00000 0.00836 0.00836 1.88265 D1 -1.04421 -0.00363 0.00000 -0.03228 -0.03597 -1.08018 D2 1.04421 0.00363 0.00000 0.03228 0.03597 1.08018 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.026797 0.000450 NO RMS Force 0.011098 0.000300 NO Maximum Displacement 0.120083 0.001800 NO RMS Displacement 0.064024 0.001200 NO Predicted change in Energy=-3.363734D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023178 0.000000 0.006985 2 8 0 -0.018413 0.000000 1.429064 3 1 0 0.891840 0.000000 1.752176 4 1 0 0.511715 0.890867 -0.418667 5 1 0 0.511715 -0.890867 -0.418667 6 1 0 -1.015427 0.000000 -0.327653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422687 0.000000 3 H 1.949427 0.965900 0.000000 4 H 1.101586 2.118676 2.377120 0.000000 5 H 1.101586 2.118676 2.377120 1.781734 0.000000 6 H 1.091185 2.019923 2.821942 1.770336 1.770336 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045730 0.662050 0.000000 2 8 0 -0.045730 -0.760636 0.000000 3 1 0 0.873581 -1.057000 0.000000 4 1 0 0.430154 1.101803 0.890867 5 1 0 0.430154 1.101803 -0.890867 6 1 0 -1.093675 0.966182 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 128.0903602 24.6066053 23.7440823 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1594532542 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 38 RedAO= T EigKep= 1.37D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 Initial guess from the checkpoint file: "/scratch/webmo-13362/265039/Gau-15024.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.000000 0.000000 -0.008727 Ang= -1.00 deg. Initial guess 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1160835. 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) = -115.714313989 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001073417 0.000000000 0.000598318 2 8 -0.001161826 0.000000000 -0.004498210 3 1 0.002822419 0.000000000 0.000619839 4 1 0.000454475 0.000450020 0.001978350 5 1 0.000454475 -0.000450020 0.001978350 6 1 -0.001496127 0.000000000 -0.000676648 ------------------------------------------------------------------- Cartesian Forces: Max 0.004498210 RMS 0.001541758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003922905 RMS 0.001843718 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= -2.75D-03 DEPred=-3.36D-03 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 5.0454D-01 5.2454D-01 Trust test= 8.18D-01 RLast= 1.75D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45781 R2 -0.00190 0.31913 R3 -0.00190 -0.00168 0.31913 R4 -0.00811 -0.00079 -0.00079 0.32387 R5 0.00036 0.00824 0.00824 0.00812 0.55952 A1 0.01063 -0.00069 -0.00069 -0.00574 -0.00336 A2 0.01063 -0.00069 -0.00069 -0.00574 -0.00336 A3 -0.00360 -0.00054 -0.00054 0.00116 0.00442 A4 -0.01007 0.00292 0.00292 0.00773 -0.00643 A5 -0.00261 -0.00117 -0.00117 0.00006 0.00651 A6 -0.00261 -0.00117 -0.00117 0.00006 0.00651 A7 0.00200 -0.00051 -0.00051 -0.00147 0.00098 D1 -0.00959 0.00429 0.00429 0.00888 -0.01250 D2 0.00959 -0.00429 -0.00429 -0.00888 0.01250 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16829 A2 0.00829 0.16829 A3 -0.00246 -0.00246 0.16041 A4 -0.00885 -0.00885 0.00357 0.16670 A5 -0.00144 -0.00144 -0.00013 0.00317 0.15929 A6 -0.00144 -0.00144 -0.00013 0.00317 -0.00071 A7 0.00173 0.00173 -0.00067 -0.00139 -0.00057 D1 -0.00909 -0.00909 0.00422 0.00526 0.00421 D2 0.00909 0.00909 -0.00422 -0.00526 -0.00421 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 D1 D2 D3 A6 0.15929 A7 -0.00057 0.16028 D1 0.00421 -0.00115 0.01878 D2 -0.00421 0.00115 -0.00279 0.01878 D3 0.00000 0.00000 0.00000 0.00000 0.01599 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01599 0.10181 0.10562 0.15982 0.16000 Eigenvalues --- 0.16000 0.18695 0.31669 0.32081 0.32429 Eigenvalues --- 0.46012 0.56039 RFO step: Lambda=-9.05748068D-05 EMin= 1.59901031D-02 Quartic linear search produced a step of -0.11739. Iteration 1 RMS(Cart)= 0.01174280 RMS(Int)= 0.00019140 Iteration 2 RMS(Cart)= 0.00007987 RMS(Int)= 0.00017450 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017450 ClnCor: largest displacement from symmetrization is 1.28D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68849 -0.00392 -0.00348 -0.00385 -0.00733 2.68116 R2 2.08170 -0.00020 0.00296 -0.00388 -0.00091 2.08078 R3 2.08170 -0.00020 0.00296 -0.00388 -0.00091 2.08078 R4 2.06204 0.00163 0.00527 -0.00145 0.00382 2.06587 R5 1.82529 0.00286 -0.00523 0.01017 0.00494 1.83022 A1 1.98144 -0.00266 -0.00988 -0.00479 -0.01445 1.96699 A2 1.98144 -0.00266 -0.00988 -0.00479 -0.01445 1.96699 A3 1.85325 0.00158 0.00514 0.00465 0.00977 1.86302 A4 1.88392 0.00185 0.00410 0.00222 0.00672 1.89065 A5 1.87928 0.00112 0.00553 0.00168 0.00719 1.88647 A6 1.87928 0.00112 0.00553 0.00168 0.00719 1.88647 A7 1.88265 -0.00065 -0.00098 -0.00249 -0.00347 1.87918 D1 -1.08018 0.00091 0.00422 0.00239 0.00693 -1.07325 D2 1.08018 -0.00091 -0.00422 -0.00239 -0.00693 1.07325 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003923 0.000450 NO RMS Force 0.001844 0.000300 NO Maximum Displacement 0.022840 0.001800 NO RMS Displacement 0.011784 0.001200 NO Predicted change in Energy=-8.970439D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018172 0.000000 0.005948 2 8 0 -0.017710 0.000000 1.424303 3 1 0 0.897383 0.000000 1.741511 4 1 0 0.513577 0.892649 -0.406580 5 1 0 0.513577 -0.892649 -0.406580 6 1 0 -1.020391 0.000000 -0.335361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418809 0.000000 3 H 1.945557 0.968512 0.000000 4 H 1.101102 2.105046 2.357631 0.000000 5 H 1.101102 2.105046 2.357631 1.785297 0.000000 6 H 1.093209 2.025287 2.826881 1.776218 1.776218 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046977 0.661025 0.000000 2 8 0 -0.046977 -0.757783 0.000000 3 1 0 0.875845 -1.051747 0.000000 4 1 0 0.437836 1.085950 0.892649 5 1 0 0.437836 1.085950 -0.892649 6 1 0 -1.093840 0.975960 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 127.2529031 24.7732521 23.8843558 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2179210280 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 38 RedAO= T EigKep= 1.36D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 Initial guess from the checkpoint file: "/scratch/webmo-13362/265039/Gau-15024.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001335 Ang= 0.15 deg. Initial guess 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1160835. 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) = -115.714406952 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000286435 0.000000000 0.000144336 2 8 -0.000266649 0.000000000 -0.000154449 3 1 0.000164379 0.000000000 0.000005714 4 1 -0.000025697 0.000157057 -0.000018977 5 1 -0.000025697 -0.000157057 -0.000018977 6 1 -0.000132771 0.000000000 0.000042353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286435 RMS 0.000128167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154726 RMS 0.000100169 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -9.30D-05 DEPred=-8.97D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.94D-02 DXNew= 8.4853D-01 8.8181D-02 Trust test= 1.04D+00 RLast= 2.94D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45258 R2 0.00126 0.31998 R3 0.00126 -0.00084 0.31998 R4 -0.00396 -0.00166 -0.00166 0.32153 R5 0.00336 0.00517 0.00517 0.00515 0.55703 A1 0.00484 0.00124 0.00124 -0.00209 0.00072 A2 0.00484 0.00124 0.00124 -0.00209 0.00072 A3 -0.00216 -0.00210 -0.00210 -0.00040 0.00400 A4 -0.01207 0.00104 0.00104 0.00741 -0.00337 A5 0.00186 -0.00174 -0.00174 -0.00219 0.00278 A6 0.00186 -0.00174 -0.00174 -0.00219 0.00278 A7 -0.00013 -0.00017 -0.00017 -0.00036 0.00279 D1 -0.01781 0.00242 0.00242 0.01121 -0.00369 D2 0.01781 -0.00242 -0.00242 -0.01121 0.00369 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16278 A2 0.00278 0.16278 A3 -0.00048 -0.00048 0.16018 A4 -0.00931 -0.00931 0.00486 0.16922 A5 0.00229 0.00229 -0.00187 0.00256 0.15710 A6 0.00229 0.00229 -0.00187 0.00256 -0.00290 A7 -0.00009 -0.00009 0.00014 -0.00120 0.00054 D1 -0.01431 -0.01431 0.00812 0.00942 0.00609 D2 0.01431 0.01431 -0.00812 -0.00942 -0.00609 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 D1 D2 D3 A6 0.15710 A7 0.00054 0.15972 D1 0.00609 -0.00227 0.02208 D2 -0.00609 0.00227 -0.00609 0.02208 D3 0.00000 0.00000 0.00000 0.00000 0.01599 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01599 0.10501 0.10555 0.15948 0.15995 Eigenvalues --- 0.16000 0.18164 0.31742 0.32081 0.32320 Eigenvalues --- 0.45367 0.55749 RFO step: Lambda=-7.66573724D-07 EMin= 1.59901031D-02 Quartic linear search produced a step of 0.00134. Iteration 1 RMS(Cart)= 0.00056615 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000022 ClnCor: largest displacement from symmetrization is 3.11D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68116 -0.00014 -0.00001 -0.00035 -0.00036 2.68080 R2 2.08078 0.00012 0.00000 0.00039 0.00039 2.08117 R3 2.08078 0.00012 0.00000 0.00039 0.00039 2.08117 R4 2.06587 0.00011 0.00001 0.00037 0.00037 2.06624 R5 1.83022 0.00015 0.00001 0.00027 0.00027 1.83050 A1 1.96699 0.00001 -0.00002 0.00010 0.00009 1.96707 A2 1.96699 0.00001 -0.00002 0.00010 0.00009 1.96707 A3 1.86302 -0.00015 0.00001 -0.00116 -0.00115 1.86187 A4 1.89065 0.00013 0.00001 0.00122 0.00122 1.89187 A5 1.88647 0.00000 0.00001 -0.00017 -0.00016 1.88631 A6 1.88647 0.00000 0.00001 -0.00017 -0.00016 1.88631 A7 1.87918 -0.00008 0.00000 -0.00052 -0.00052 1.87866 D1 -1.07325 -0.00009 0.00001 -0.00089 -0.00088 -1.07413 D2 1.07325 0.00009 -0.00001 0.00089 0.00088 1.07413 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.001058 0.001800 YES RMS Displacement 0.000566 0.001200 YES Predicted change in Energy=-3.834660D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4188 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.1011 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.1011 -DE/DX = 0.0001 ! ! R4 R(1,6) 1.0932 -DE/DX = 0.0001 ! ! R5 R(2,3) 0.9685 -DE/DX = 0.0002 ! ! A1 A(2,1,4) 112.7002 -DE/DX = 0.0 ! ! A2 A(2,1,5) 112.7002 -DE/DX = 0.0 ! ! A3 A(2,1,6) 106.7432 -DE/DX = -0.0002 ! ! A4 A(4,1,5) 108.3261 -DE/DX = 0.0001 ! ! A5 A(4,1,6) 108.0869 -DE/DX = 0.0 ! ! A6 A(5,1,6) 108.0869 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.6692 -DE/DX = -0.0001 ! ! D1 D(4,1,2,3) -61.4928 -DE/DX = -0.0001 ! ! D2 D(5,1,2,3) 61.4928 -DE/DX = 0.0001 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018172 0.000000 0.005948 2 8 0 -0.017710 0.000000 1.424303 3 1 0 0.897383 0.000000 1.741511 4 1 0 0.513577 0.892649 -0.406580 5 1 0 0.513577 -0.892649 -0.406580 6 1 0 -1.020391 0.000000 -0.335361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418809 0.000000 3 H 1.945557 0.968512 0.000000 4 H 1.101102 2.105046 2.357631 0.000000 5 H 1.101102 2.105046 2.357631 1.785297 0.000000 6 H 1.093209 2.025287 2.826881 1.776218 1.776218 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046977 0.661025 0.000000 2 8 0 -0.046977 -0.757783 0.000000 3 1 0 0.875845 -1.051747 0.000000 4 1 0 0.437836 1.085950 0.892649 5 1 0 0.437836 1.085950 -0.892649 6 1 0 -1.093840 0.975960 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 127.2529031 24.7732521 23.8843558 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14010 -10.22467 -1.01046 -0.67833 -0.50235 Alpha occ. eigenvalues -- -0.43393 -0.41925 -0.33031 -0.26451 Alpha virt. eigenvalues -- 0.07528 0.13077 0.16682 0.17515 0.20587 Alpha virt. eigenvalues -- 0.53422 0.56732 0.57720 0.78649 0.84882 Alpha virt. eigenvalues -- 0.86924 0.90194 0.95396 0.97716 1.02228 Alpha virt. eigenvalues -- 1.11453 1.46273 1.50266 1.58523 1.74378 Alpha virt. eigenvalues -- 2.03894 2.11327 2.12868 2.34987 2.40333 Alpha virt. eigenvalues -- 2.44615 2.79218 3.69729 4.21367 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.846694 0.267225 -0.031049 0.366619 0.366619 0.389006 2 O 0.267225 8.212014 0.237544 -0.036841 -0.036841 -0.037767 3 H -0.031049 0.237544 0.406490 -0.005197 -0.005197 0.006911 4 H 0.366619 -0.036841 -0.005197 0.633722 -0.050928 -0.036634 5 H 0.366619 -0.036841 -0.005197 -0.050928 0.633722 -0.036634 6 H 0.389006 -0.037767 0.006911 -0.036634 -0.036634 0.553685 Mulliken charges: 1 1 C -0.205114 2 O -0.605333 3 H 0.390497 4 H 0.129259 5 H 0.129259 6 H 0.161433 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.214837 2 O -0.214837 Electronic spatial extent (au): = 84.0966 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4381 Y= 0.8968 Z= 0.0000 Tot= 1.6948 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5509 YY= -13.0269 ZZ= -13.5838 XY= -2.1204 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1696 YY= -0.3064 ZZ= -0.8633 XY= -2.1204 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1430 YYY= -3.9955 ZZZ= 0.0000 XYY= 2.1754 XXY= -2.2665 XXZ= 0.0000 XZZ= 0.5596 YZZ= -0.5923 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.5902 YYYY= -60.8670 ZZZZ= -19.0943 XXXY= -0.9960 XXXZ= 0.0000 YYYX= -1.1889 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.0280 XXZZ= -6.6421 YYZZ= -13.6823 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7349 N-N= 4.021792102802D+01 E-N=-3.515471198368D+02 KE= 1.147025889482D+02 Symmetry A' KE= 1.080646164155D+02 Symmetry A" KE= 6.637972532757D+00 B after Tr= -0.009824 0.000000 -0.014794 Rot= 0.999986 0.000000 -0.005270 0.000000 Ang= -0.60 deg. Final structure in terms of initial Z-matrix: C O,1,B1 H,2,B2,1,A1 H,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 Variables: B1=1.41880877 B2=0.96851189 B3=1.10110237 B4=1.10110237 B5=1.09320905 A1=107.66921209 A2=112.70016058 A3=112.70016058 A4=106.74319002 D1=-61.49283629 D2=61.49283629 D3=180. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C1H4O1\BESSELMAN\23-May-2018 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\CH4O methanol\\0,1\C ,0.0252102787,0.,0.0054003061\O,-0.0106715275,0.,1.4237552796\H,0.9044 210093,0.,1.7409633117\H,0.5206147505,0.8926485657,-0.4071277175\H,0.5 206147505,-0.8926485657,-0.4071277175\H,-1.0133532805,0.,-0.3359085721 \\Version=EM64L-G09RevD.01\State=1-A'\HF=-115.714407\RMSD=7.791e-09\RM SF=1.282e-04\Dipole=0.5745396,0.,-0.3384189\Quadrupole=0.7891761,-0.64 18191,-0.147357,0.,1.6021771,0.\PG=CS [SG(C1H2O1),X(H2)]\\@ IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 23 06:09:46 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-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: "/scratch/webmo-13362/265039/Gau-15024.chk" ------------- CH4O methanol ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0181722608,0.,0.0059477649 O,0,-0.0177095454,0.,1.4243027383 H,0,0.8973829913,0.,1.7415107704 H,0,0.5135767325,0.8926485657,-0.4065802588 H,0,0.5135767325,-0.8926485657,-0.4065802588 H,0,-1.0203912985,0.,-0.3353611134 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4188 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.1011 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1011 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0932 calculate D2E/DX2 analytically ! ! R5 R(2,3) 0.9685 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.7002 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 112.7002 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 106.7432 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 108.3261 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 108.0869 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 108.0869 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.6692 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -61.4928 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) 61.4928 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 180.0 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 0.018172 0.000000 0.005948 2 8 0 -0.017710 0.000000 1.424303 3 1 0 0.897383 0.000000 1.741511 4 1 0 0.513577 0.892649 -0.406580 5 1 0 0.513577 -0.892649 -0.406580 6 1 0 -1.020391 0.000000 -0.335361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418809 0.000000 3 H 1.945557 0.968512 0.000000 4 H 1.101102 2.105046 2.357631 0.000000 5 H 1.101102 2.105046 2.357631 1.785297 0.000000 6 H 1.093209 2.025287 2.826881 1.776218 1.776218 6 6 H 0.000000 Stoichiometry CH4O Framework group CS[SG(CH2O),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046977 0.661025 0.000000 2 8 0 -0.046977 -0.757783 0.000000 3 1 0 0.875845 -1.051747 0.000000 4 1 0 0.437836 1.085950 0.892649 5 1 0 0.437836 1.085950 -0.892649 6 1 0 -1.093840 0.975960 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 127.2529031 24.7732521 23.8843558 Standard basis: 6-31G(d) (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2179210280 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 38 RedAO= T EigKep= 1.36D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 Initial guess from the checkpoint file: "/scratch/webmo-13362/265039/Gau-15024.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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') Keep R1 ints in memory in symmetry-blocked form, NReq=1160835. 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) = -115.714406952 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 38 NOA= 9 NOB= 9 NVA= 29 NVB= 29 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 symmetry-blocked form, NReq=1137648. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.45D-15 5.56D-09 XBig12= 8.63D+00 1.43D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.45D-15 5.56D-09 XBig12= 3.99D-01 1.99D-01. 18 vectors produced by pass 2 Test12= 1.45D-15 5.56D-09 XBig12= 5.11D-03 1.83D-02. 18 vectors produced by pass 3 Test12= 1.45D-15 5.56D-09 XBig12= 3.72D-06 7.06D-04. 17 vectors produced by pass 4 Test12= 1.45D-15 5.56D-09 XBig12= 3.10D-09 2.21D-05. 4 vectors produced by pass 5 Test12= 1.45D-15 5.56D-09 XBig12= 1.28D-12 3.01D-07. 1 vectors produced by pass 6 Test12= 1.45D-15 5.56D-09 XBig12= 5.33D-16 8.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.38D-16 Solved reduced A of dimension 94 with 18 vectors. Isotropic polarizability for W= 0.000000 15.70 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14010 -10.22467 -1.01046 -0.67833 -0.50235 Alpha occ. eigenvalues -- -0.43393 -0.41925 -0.33031 -0.26451 Alpha virt. eigenvalues -- 0.07528 0.13077 0.16682 0.17515 0.20587 Alpha virt. eigenvalues -- 0.53422 0.56732 0.57720 0.78649 0.84882 Alpha virt. eigenvalues -- 0.86924 0.90194 0.95396 0.97716 1.02228 Alpha virt. eigenvalues -- 1.11453 1.46273 1.50266 1.58523 1.74378 Alpha virt. eigenvalues -- 2.03894 2.11327 2.12868 2.34987 2.40333 Alpha virt. eigenvalues -- 2.44615 2.79218 3.69729 4.21367 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.846694 0.267225 -0.031049 0.366619 0.366619 0.389006 2 O 0.267225 8.212014 0.237544 -0.036841 -0.036841 -0.037767 3 H -0.031049 0.237544 0.406490 -0.005197 -0.005197 0.006911 4 H 0.366619 -0.036841 -0.005197 0.633722 -0.050928 -0.036634 5 H 0.366619 -0.036841 -0.005197 -0.050928 0.633722 -0.036634 6 H 0.389006 -0.037767 0.006911 -0.036634 -0.036634 0.553685 Mulliken charges: 1 1 C -0.205114 2 O -0.605333 3 H 0.390497 4 H 0.129259 5 H 0.129259 6 H 0.161433 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.214837 2 O -0.214837 APT charges: 1 1 C 0.521906 2 O -0.566535 3 H 0.236490 4 H -0.084942 5 H -0.084942 6 H -0.021977 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.330046 2 O -0.330046 Electronic spatial extent (au): = 84.0966 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4381 Y= 0.8968 Z= 0.0000 Tot= 1.6948 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5509 YY= -13.0269 ZZ= -13.5838 XY= -2.1204 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1696 YY= -0.3064 ZZ= -0.8633 XY= -2.1204 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1430 YYY= -3.9955 ZZZ= 0.0000 XYY= 2.1754 XXY= -2.2665 XXZ= 0.0000 XZZ= 0.5596 YZZ= -0.5923 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.5902 YYYY= -60.8670 ZZZZ= -19.0943 XXXY= -0.9960 XXXZ= 0.0000 YYYX= -1.1889 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.0280 XXZZ= -6.6421 YYZZ= -13.6823 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7349 N-N= 4.021792102802D+01 E-N=-3.515471201772D+02 KE= 1.147025891033D+02 Symmetry A' KE= 1.080646165285D+02 Symmetry A" KE= 6.637972574816D+00 Exact polarizability: 16.166 -1.084 16.941 0.000 0.000 13.993 Approx polarizability: 20.499 -0.782 20.796 0.000 0.000 16.906 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -50.2309 -5.6040 -0.0009 0.0004 0.0010 15.8460 Low frequencies --- 339.5051 1066.4589 1096.3204 Diagonal vibrational polarizability: 0.1746990 3.5281286 30.1275045 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 -- 339.4895 1066.4589 1096.3204 Red. masses -- 1.0693 2.1669 1.6782 Frc consts -- 0.0726 1.4520 1.1884 IR Inten -- 127.8276 119.9671 1.5509 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.20 0.00 -0.07 -0.18 0.00 2 8 0.00 0.00 0.06 0.00 -0.21 0.00 0.01 0.13 0.00 3 1 0.00 0.00 -0.88 0.25 0.53 0.00 0.15 0.58 0.00 4 1 -0.23 0.04 0.10 0.22 -0.10 -0.03 0.22 -0.40 -0.04 5 1 0.23 -0.04 0.10 0.22 -0.10 0.03 0.22 -0.40 0.04 6 1 0.00 0.00 -0.30 0.08 0.67 0.00 0.10 0.40 0.00 4 5 6 A" A' A' Frequencies -- 1182.4339 1399.1582 1511.0081 Red. masses -- 1.2671 1.2818 1.1407 Frc consts -- 1.0438 1.4784 1.5344 IR Inten -- 0.6122 28.0314 7.4670 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 0.12 -0.02 0.00 -0.02 0.11 0.00 2 8 0.00 0.00 -0.06 -0.08 -0.02 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.00 0.20 0.79 0.00 0.00 0.01 0.00 4 1 0.05 0.65 -0.19 -0.19 0.13 0.10 0.29 -0.43 0.06 5 1 -0.05 -0.65 -0.19 -0.19 0.13 -0.10 0.29 -0.43 -0.06 6 1 0.00 0.00 -0.26 0.01 -0.42 0.00 -0.23 -0.63 0.00 7 8 9 A" A' A' Frequencies -- 1524.3208 1541.6812 2998.7856 Red. masses -- 1.0505 1.0500 1.0377 Frc consts -- 1.4382 1.4704 5.4979 IR Inten -- 1.5920 4.0749 64.7141 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 -0.03 -0.04 0.00 2 8 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.01 -0.02 -0.10 0.00 0.00 0.00 0.00 4 1 0.40 -0.26 -0.07 -0.41 -0.36 0.41 0.29 0.24 0.57 5 1 -0.40 0.26 -0.07 -0.41 -0.36 -0.41 0.29 0.24 -0.57 6 1 0.00 0.00 -0.73 0.08 0.22 0.00 -0.24 0.07 0.00 10 11 12 A" A' A' Frequencies -- 3040.8790 3134.4365 3757.6543 Red. masses -- 1.1058 1.0961 1.0664 Frc consts -- 6.0243 6.3450 8.8716 IR Inten -- 85.8953 34.6219 11.2794 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.09 -0.01 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.02 0.00 3 1 0.00 0.00 0.00 0.02 0.00 0.00 -0.95 0.32 0.00 4 1 -0.33 -0.26 -0.57 -0.06 -0.06 -0.14 0.00 0.00 0.00 5 1 0.33 0.26 -0.57 -0.06 -0.06 0.14 0.00 0.00 0.00 6 1 0.00 0.00 0.03 -0.93 0.27 0.00 -0.02 0.00 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 8 and mass 15.99491 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 1 and mass 1.00783 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 -- 14.182319 72.850395 75.561645 X -0.054340 0.998522 0.000000 Y 0.998522 0.054340 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.10717 1.18893 1.14627 Rotational constants (GHZ): 127.25290 24.77325 23.88436 Zero-point vibrational energy 135133.9 (Joules/Mol) 32.29778 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 488.45 1534.39 1577.36 1701.26 2013.07 (Kelvin) 2174.00 2193.15 2218.13 4314.58 4375.14 4509.75 5406.42 Zero-point correction= 0.051470 (Hartree/Particle) Thermal correction to Energy= 0.054768 Thermal correction to Enthalpy= 0.055712 Thermal correction to Gibbs Free Energy= 0.028742 Sum of electronic and zero-point Energies= -115.662937 Sum of electronic and thermal Energies= -115.659639 Sum of electronic and thermal Enthalpies= -115.658695 Sum of electronic and thermal Free Energies= -115.685665 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.367 8.680 56.764 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.324 Rotational 0.889 2.981 18.996 Vibrational 32.590 2.718 1.444 Vibration 1 0.719 1.597 1.215 Q Log10(Q) Ln(Q) Total Bot 0.602198D-13 -13.220260 -30.440775 Total V=0 0.284544D+11 10.454149 24.071568 Vib (Bot) 0.267263D-23 -23.573061 -54.278978 Vib (Bot) 1 0.547130D+00 -0.261909 -0.603069 Vib (V=0) 0.126284D+01 0.101349 0.233364 Vib (V=0) 1 0.124118D+01 0.093836 0.216065 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.712383D+07 6.852714 15.778956 Rotational 0.316291D+04 3.500087 8.059247 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000286420 0.000000000 0.000144322 2 8 -0.000266656 0.000000000 -0.000154446 3 1 0.000164388 0.000000000 0.000005717 4 1 -0.000025695 0.000157058 -0.000018974 5 1 -0.000025695 -0.000157058 -0.000018974 6 1 -0.000132761 0.000000000 0.000042356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286420 RMS 0.000128165 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000154723 RMS 0.000100169 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 0.35962 R2 0.01825 0.32421 R3 0.01825 0.00497 0.32421 R4 0.01207 0.00357 0.00357 0.34629 R5 -0.00335 -0.00008 -0.00008 -0.00195 0.50716 A1 0.02540 -0.00271 -0.00434 -0.00450 -0.00395 A2 0.02540 -0.00434 -0.00271 -0.00450 -0.00395 A3 0.02982 -0.00435 -0.00435 0.00181 0.00811 A4 -0.02843 0.00889 0.00889 -0.00468 0.00121 A5 -0.02792 0.00822 -0.00562 0.00653 -0.00057 A6 -0.02792 -0.00562 0.00822 0.00653 -0.00057 A7 0.05213 0.00001 0.00001 0.00313 0.01686 D1 -0.00066 0.00028 -0.00668 0.00658 0.00224 D2 0.00066 0.00668 -0.00028 -0.00658 -0.00224 D3 0.00000 -0.00545 0.00545 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.13900 A2 -0.03407 0.13900 A3 -0.03015 -0.03015 0.14071 A4 -0.04192 -0.04192 -0.00084 0.07665 A5 -0.03638 -0.00141 -0.04003 0.00469 0.07415 A6 -0.00141 -0.03638 -0.04003 0.00469 0.00390 A7 -0.00615 -0.00615 0.02179 0.00153 -0.00549 D1 -0.00371 -0.02136 0.02379 -0.01868 0.02268 D2 0.02136 0.00371 -0.02379 0.01868 -0.00019 D3 -0.01905 0.01905 0.00000 0.00000 -0.02181 A6 A7 D1 D2 D3 A6 0.07415 A7 -0.00549 0.19040 D1 0.00019 0.00371 0.02946 D2 -0.02268 -0.00371 -0.01469 0.02946 D3 0.02181 0.00000 -0.01141 -0.01141 0.02614 ITU= 0 Eigenvalues --- 0.00334 0.09266 0.09284 0.13537 0.16136 Eigenvalues --- 0.18672 0.20577 0.32058 0.32574 0.34534 Eigenvalues --- 0.40241 0.50851 Angle between quadratic step and forces= 34.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047970 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 6.91D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68116 -0.00014 0.00000 -0.00031 -0.00031 2.68085 R2 2.08078 0.00012 0.00000 0.00033 0.00033 2.08111 R3 2.08078 0.00012 0.00000 0.00033 0.00033 2.08111 R4 2.06587 0.00011 0.00000 0.00040 0.00040 2.06627 R5 1.83022 0.00015 0.00000 0.00033 0.00033 1.83055 A1 1.96699 0.00001 0.00000 0.00009 0.00009 1.96708 A2 1.96699 0.00001 0.00000 0.00009 0.00009 1.96708 A3 1.86302 -0.00015 0.00000 -0.00084 -0.00084 1.86218 A4 1.89065 0.00013 0.00000 0.00121 0.00121 1.89185 A5 1.88647 0.00000 0.00000 -0.00032 -0.00032 1.88615 A6 1.88647 0.00000 0.00000 -0.00032 -0.00032 1.88615 A7 1.87918 -0.00008 0.00000 -0.00027 -0.00027 1.87891 D1 -1.07325 -0.00009 0.00000 -0.00088 -0.00088 -1.07413 D2 1.07325 0.00009 0.00000 0.00088 0.00088 1.07413 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.001005 0.001800 YES RMS Displacement 0.000480 0.001200 YES Predicted change in Energy=-3.419902D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4188 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.1011 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.1011 -DE/DX = 0.0001 ! ! R4 R(1,6) 1.0932 -DE/DX = 0.0001 ! ! R5 R(2,3) 0.9685 -DE/DX = 0.0002 ! ! A1 A(2,1,4) 112.7002 -DE/DX = 0.0 ! ! A2 A(2,1,5) 112.7002 -DE/DX = 0.0 ! ! A3 A(2,1,6) 106.7432 -DE/DX = -0.0002 ! ! A4 A(4,1,5) 108.3261 -DE/DX = 0.0001 ! ! A5 A(4,1,6) 108.0869 -DE/DX = 0.0 ! ! A6 A(5,1,6) 108.0869 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.6692 -DE/DX = -0.0001 ! ! D1 D(4,1,2,3) -61.4928 -DE/DX = -0.0001 ! ! D2 D(5,1,2,3) 61.4928 -DE/DX = 0.0001 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C1H4O1\BESSELMAN\23-May-2018 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\CH4O methanol\\0,1\C,0.0181722608,0.,0.0059477649\O,-0.0177095454, 0.,1.4243027383\H,0.8973829913,0.,1.7415107704\H,0.5135767325,0.892648 5657,-0.4065802588\H,0.5135767325,-0.8926485657,-0.4065802588\H,-1.020 3912985,0.,-0.3353611134\\Version=EM64L-G09RevD.01\State=1-A'\HF=-115. 714407\RMSD=1.224e-09\RMSF=1.282e-04\ZeroPoint=0.0514698\Thermal=0.054 7679\Dipole=0.5745395,0.,-0.338419\DipoleDeriv=0.2934496,0.,0.0092074, 0.,0.4274595,0.,-0.0139909,0.,0.8448103,-0.2242613,0.,-0.0270267,0.,-0 .559563,0.,0.019478,0.,-0.9157817,0.085739,0.,-0.0420168,0.,0.3677016, 0.,-0.0087677,0.,0.2560284,-0.0110897,-0.0988419,0.0667274,-0.0934892, -0.1500897,0.0953883,0.0248272,0.0702138,-0.0936456,-0.0110897,0.09884 19,0.0667274,0.0934892,-0.1500897,-0.0953883,0.0248272,-0.0702138,-0.0 936456,-0.1327479,0.,-0.0736187,0.,0.0645813,0.,-0.0463739,0.,0.002234 2\Polar=16.1120772,0.,13.9933114,1.0628541,0.,16.9951744\PG=CS [SG(C1H 2O1),X(H2)]\NImag=0\\0.61314562,0.,0.56254320,0.01459750,0.,0.48533247 ,-0.09607356,0.,-0.02107053,0.53792417,0.,-0.06298746,0.,0.,0.04623087 ,0.02897319,0.,-0.24475993,0.12782180,0.,0.41733947,-0.00061294,0.,0.0 1025219,-0.45685662,0.,-0.15914898,0.45313386,0.,-0.00102135,0.,0.,-0. 00339967,0.,0.,0.00319681,-0.04710001,0.,-0.02213954,-0.10106531,0.,-0 .08380564,0.14659148,0.,0.11077144,-0.10699443,-0.09148334,0.03526485, 0.00492244,0.00133926,0.00318846,0.00077495,0.00151588,-0.00004116,0.1 0588476,-0.09256296,-0.22247562,0.06334441,0.00301070,0.00919857,0.005 68063,0.00019147,0.00029075,0.00077207,0.10243903,0.23459662,0.0327639 6,0.06204485,-0.07559595,0.01679382,0.02876652,-0.03252013,0.00153995, 0.00015237,0.00166908,-0.04321886,-0.07584731,0.09425099,-0.10699443,0 .09148334,0.03526485,0.00492244,-0.00133926,0.00318846,0.00077495,-0.0 0151588,-0.00004116,0.00819637,-0.01364873,-0.00511946,0.10588476,0.09 256296,-0.22247562,-0.06334441,-0.00301070,0.00919857,-0.00568063,-0.0 0019147,0.00029075,-0.00077207,0.01364873,-0.02280054,-0.00728996,-0.1 0243903,0.23459662,0.03276396,-0.06204485,-0.07559595,0.01679382,-0.02 876652,-0.03252013,0.00153995,-0.00015237,0.00166908,-0.00511946,0.007 28996,0.00697316,-0.04321886,0.07584731,0.09425099,-0.30247026,0.,-0.0 7430885,0.00516114,0.,-0.00402294,0.00278581,0.,0.00165616,-0.01278408 ,0.00057048,-0.00275942,-0.01278408,-0.00057048,-0.00275942,0.32009149 ,0.,-0.05358315,0.,0.,0.00175912,0.,0.,0.00064272,0.,-0.02745957,0.001 19022,-0.00782648,0.02745957,0.00119022,0.00782648,0.,0.04880087,-0.06 199861,0.,-0.06724111,-0.03927360,0.,-0.02373364,-0.00077459,0.,-0.008 16443,0.00992617,-0.00123976,0.00522285,0.00992617,0.00123976,0.005222 85,0.08219446,0.,0.08869348\\-0.00028642,0.,-0.00014432,0.00026666,0., 0.00015445,-0.00016439,0.,-0.00000572,0.00002570,-0.00015706,0.0000189 7,0.00002570,0.00015706,0.00001897,0.00013276,0.,-0.00004236\\\@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 0 minutes 7.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 23 06:09:55 2018.