Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379113/Gau-14708.inp" -scrdir="/scratch/webmo-13362/379113/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14709. 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: EM64L-G09RevD.01 24-Apr-2013 21-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #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 1.5 B2 1.05 B3 1.09 B4 1.09 B5 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 D1 180. D2 -60. D3 60. 4 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,4) 1.09 estimate D2E/DX2 ! ! R3 R(1,5) 1.09 estimate D2E/DX2 ! ! R4 R(1,6) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! A5 A(4,1,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,1,6) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,2,3) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 60.0 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 1.500000 3 1 0 0.989949 0.000000 1.850000 4 1 0 -1.027662 0.000000 -0.363333 5 1 0 0.513831 0.889981 -0.363333 6 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.500000 0.000000 3 H 2.098214 1.050000 0.000000 4 H 1.090000 2.127933 2.994929 0.000000 5 H 1.090000 2.127933 2.432612 1.779963 0.000000 6 H 1.090000 2.127933 2.432612 1.779963 1.779963 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 -0.054997 0.708889 0.000000 2 8 0 -0.054997 -0.791111 0.000000 3 1 0 0.934952 -1.141111 0.000000 4 1 0 -1.082659 1.072222 0.000000 5 1 0 0.458834 1.072222 0.889981 6 1 0 0.458834 1.072222 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 123.6782193 22.6048178 21.7364329 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 38.6894272874 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= 1.50D-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=1161063. 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) = -115.704852467 A.U. after 12 cycles NFock= 12 Conv=0.12D-08 -V/T= 2.0106 ********************************************************************** 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 -- -19.14185 -10.22778 -0.96935 -0.67796 -0.47635 Alpha occ. eigenvalues -- -0.43070 -0.41579 -0.32450 -0.25952 Alpha virt. eigenvalues -- 0.05460 0.12347 0.16273 0.17299 0.17519 Alpha virt. eigenvalues -- 0.51866 0.55777 0.56783 0.76586 0.85817 Alpha virt. eigenvalues -- 0.85971 0.89472 0.94021 0.97447 1.02858 Alpha virt. eigenvalues -- 1.12569 1.44396 1.49980 1.60144 1.77486 Alpha virt. eigenvalues -- 1.95283 2.06016 2.15394 2.30895 2.32325 Alpha virt. eigenvalues -- 2.34299 2.75160 3.65016 4.22121 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.866383 0.238570 -0.021593 0.385688 0.368615 0.368615 2 O 0.238570 8.254910 0.218472 -0.027752 -0.032714 -0.032714 3 H -0.021593 0.218472 0.435661 0.004843 -0.004450 -0.004450 4 H 0.385688 -0.027752 0.004843 0.540352 -0.035725 -0.035725 5 H 0.368615 -0.032714 -0.004450 -0.035725 0.606726 -0.045058 6 H 0.368615 -0.032714 -0.004450 -0.035725 -0.045058 0.606726 Mulliken charges: 1 1 C -0.206277 2 O -0.618771 3 H 0.371516 4 H 0.168319 5 H 0.142607 6 H 0.142607 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.247255 2 O -0.247255 Electronic spatial extent (au): = 88.3344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4625 Y= 1.1295 Z= 0.0000 Tot= 1.8479 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4473 YY= -12.7537 ZZ= -13.5964 XY= -2.3492 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1518 YY= -0.1546 ZZ= -0.9972 XY= -2.3492 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1938 YYY= -3.8062 ZZZ= 0.0000 XYY= 2.3483 XXY= -2.1988 XXZ= 0.0000 XZZ= 0.6041 YZZ= -0.3216 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.9200 YYYY= -65.2017 ZZZZ= -18.7343 XXXY= -0.9188 XXXZ= 0.0000 YYYX= -1.4843 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.2491 XXZZ= -6.6521 YYZZ= -14.4817 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.0165 N-N= 3.868942728740D+01 E-N=-3.484495050072D+02 KE= 1.144885383845D+02 Symmetry A' KE= 1.078200587624D+02 Symmetry A" KE= 6.668479622132D+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 0.015145312 0.000000000 0.041165233 2 8 0.039209374 0.000000000 -0.012508855 3 1 -0.053148310 0.000000000 -0.027708727 4 1 -0.002689351 0.000000000 0.007241593 5 1 0.000741488 0.003389310 -0.004094622 6 1 0.000741488 -0.003389310 -0.004094622 ------------------------------------------------------------------- Cartesian Forces: Max 0.053148310 RMS 0.020176443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059346125 RMS 0.019618670 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 0.32377 R2 0.00000 0.34813 R3 0.00000 0.00000 0.34813 R4 0.00000 0.00000 0.00000 0.34813 R5 0.00000 0.00000 0.00000 0.00000 0.39877 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 0.00369 D2 0.00000 0.00000 0.00000 0.00369 D3 0.00000 0.00000 0.00000 0.00000 0.00369 ITU= 0 Eigenvalues --- 0.00369 0.09988 0.09988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.39877 RFO step: Lambda=-1.68742201D-02 EMin= 3.68972013D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08412928 RMS(Int)= 0.00213791 Iteration 2 RMS(Cart)= 0.00174864 RMS(Int)= 0.00061376 Iteration 3 RMS(Cart)= 0.00000592 RMS(Int)= 0.00061374 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061374 ClnCor: largest displacement from symmetrization is 3.88D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.04022 0.00000 -0.11806 -0.11806 2.71653 R2 2.05980 0.00012 0.00000 0.00033 0.00033 2.06013 R3 2.05980 0.00448 0.00000 0.01228 0.01228 2.07208 R4 2.05980 0.00448 0.00000 0.01228 0.01228 2.07208 R5 1.98421 -0.05935 0.00000 -0.14278 -0.14278 1.84143 A1 1.91063 -0.01456 0.00000 -0.08894 -0.08884 1.82179 A2 1.91063 0.00614 0.00000 0.03805 0.03731 1.94794 A3 1.91063 0.00614 0.00000 0.03805 0.03731 1.94794 A4 1.91063 0.00135 0.00000 0.00099 0.00109 1.91172 A5 1.91063 0.00135 0.00000 0.00099 0.00109 1.91172 A6 1.91063 -0.00043 0.00000 0.01087 0.00949 1.92012 A7 1.91063 -0.01668 0.00000 -0.09431 -0.09431 1.81633 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00350 0.00000 -0.02995 -0.03110 -1.07830 D3 1.04720 0.00350 0.00000 0.02995 0.03110 1.07830 Item Value Threshold Converged? Maximum Force 0.059346 0.000450 NO RMS Force 0.019619 0.000300 NO Maximum Displacement 0.204758 0.001800 NO RMS Displacement 0.083727 0.001200 NO Predicted change in Energy=-8.922247D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035752 0.000000 0.032590 2 8 0 -0.018815 0.000000 1.469079 3 1 0 0.916731 0.000000 1.741647 4 1 0 -1.009225 0.000000 -0.278064 5 1 0 0.532754 0.898280 -0.352626 6 1 0 0.532754 -0.898280 -0.352626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437525 0.000000 3 H 1.922758 0.974443 0.000000 4 H 1.090176 2.008337 2.790795 0.000000 5 H 1.096498 2.104696 2.310914 1.786103 0.000000 6 H 1.096498 2.104696 2.310914 1.786103 1.796559 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 -0.047402 0.672012 0.000000 2 8 0 -0.047402 -0.765513 0.000000 3 1 0 0.897816 -1.002372 0.000000 4 1 0 -1.103419 0.942775 0.000000 5 1 0 0.434618 1.075816 0.898280 6 1 0 0.434618 1.075816 -0.898280 --------------------------------------------------------------------- Rotational constants (GHZ): 124.7423944 24.5679138 23.6498872 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 40.0345225358 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-13362/379113/Gau-14709.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.000000 0.000000 -0.010987 Ang= -1.26 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=1161063. 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) = -115.713628288 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 -0.007347959 0.000000000 0.014957787 2 8 0.012219487 0.000000000 -0.008410328 3 1 -0.005640510 0.000000000 0.004676707 4 1 -0.000197036 0.000000000 -0.005578156 5 1 0.000483009 0.000671480 -0.002823005 6 1 0.000483009 -0.000671480 -0.002823005 ------------------------------------------------------------------- Cartesian Forces: Max 0.014957787 RMS 0.005773147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011173462 RMS 0.004182241 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= -8.78D-03 DEPred=-8.92D-03 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 5.0454D-01 7.1135D-01 Trust test= 9.84D-01 RLast= 2.37D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.30718 R2 0.00372 0.34828 R3 0.00462 -0.00029 0.34740 R4 0.00462 -0.00029 -0.00072 0.34740 R5 -0.02209 0.00566 0.00669 0.00669 0.36987 A1 0.01124 0.00218 0.00041 0.00041 0.01832 A2 0.00497 -0.00047 -0.00090 -0.00090 0.00707 A3 0.00497 -0.00047 -0.00090 -0.00090 0.00707 A4 -0.00996 -0.00048 0.00073 0.00073 -0.01520 A5 -0.00996 -0.00048 0.00073 0.00073 -0.01520 A6 -0.00175 -0.00026 0.00000 0.00000 -0.00279 A7 0.02161 0.00276 -0.00029 -0.00029 0.03420 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00860 0.00041 -0.00064 -0.00064 0.01312 D3 -0.00860 -0.00041 0.00064 0.00064 -0.01312 A1 A2 A3 A4 A5 A1 0.17468 A2 -0.00032 0.15893 A3 -0.00032 -0.00107 0.15893 A4 -0.00610 0.00123 0.00123 0.16143 A5 -0.00610 0.00123 0.00123 0.00143 0.16143 A6 -0.00190 0.00010 0.00010 0.00073 0.00073 A7 0.02142 -0.00155 -0.00155 -0.00781 -0.00781 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00525 -0.00106 -0.00106 -0.00122 -0.00122 D3 -0.00525 0.00106 0.00106 0.00122 0.00122 A6 A7 D1 D2 D3 A6 0.16024 A7 -0.00271 0.19017 D1 0.00000 0.00000 0.00369 D2 -0.00063 0.00671 0.00000 0.00474 D3 0.00063 -0.00671 0.00000 -0.00105 0.00474 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.09711 0.10423 0.15598 0.16000 Eigenvalues --- 0.16000 0.19073 0.31163 0.34673 0.34813 Eigenvalues --- 0.34842 0.38688 RFO step: Lambda=-1.37293217D-03 EMin= 3.68972013D-03 Quartic linear search produced a step of -0.02667. Iteration 1 RMS(Cart)= 0.02309516 RMS(Int)= 0.00053032 Iteration 2 RMS(Cart)= 0.00057152 RMS(Int)= 0.00016244 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016244 ClnCor: largest displacement from symmetrization is 6.62D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71653 -0.00398 0.00315 -0.02606 -0.02291 2.69361 R2 2.06013 0.00178 -0.00001 0.00499 0.00498 2.06512 R3 2.07208 0.00176 -0.00033 0.00637 0.00604 2.07812 R4 2.07208 0.00176 -0.00033 0.00637 0.00604 2.07812 R5 1.84143 -0.00411 0.00381 -0.02693 -0.02312 1.81831 A1 1.82179 0.00730 0.00237 0.03457 0.03664 1.85843 A2 1.94794 0.00163 -0.00100 0.01348 0.01232 1.96026 A3 1.94794 0.00163 -0.00100 0.01348 0.01232 1.96026 A4 1.91172 -0.00364 -0.00003 -0.02003 -0.02036 1.89137 A5 1.91172 -0.00364 -0.00003 -0.02003 -0.02036 1.89137 A6 1.92012 -0.00303 -0.00025 -0.02030 -0.02062 1.89950 A7 1.81633 0.01117 0.00252 0.05547 0.05799 1.87432 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07830 0.00077 0.00083 0.00329 0.00432 -1.07398 D3 1.07830 -0.00077 -0.00083 -0.00329 -0.00432 1.07398 Item Value Threshold Converged? Maximum Force 0.011173 0.000450 NO RMS Force 0.004182 0.000300 NO Maximum Displacement 0.060725 0.001800 NO RMS Displacement 0.022796 0.001200 NO Predicted change in Energy=-7.019283D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032119 0.000000 0.041532 2 8 0 0.001605 0.000000 1.466605 3 1 0 0.913464 0.000000 1.773781 4 1 0 -1.008922 0.000000 -0.290843 5 1 0 0.525841 0.894350 -0.365537 6 1 0 0.525841 -0.894350 -0.365537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425399 0.000000 3 H 1.943567 0.962207 0.000000 4 H 1.092813 2.027261 2.821035 0.000000 5 H 1.099695 2.105096 2.350914 1.777903 0.000000 6 H 1.099695 2.105096 2.350914 1.777903 1.788701 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 -0.046672 0.665060 0.000000 2 8 0 -0.046672 -0.760340 0.000000 3 1 0 0.871553 -1.047925 0.000000 4 1 0 -1.094590 0.975073 0.000000 5 1 0 0.438223 1.082605 0.894350 6 1 0 0.438223 1.082605 -0.894350 --------------------------------------------------------------------- Rotational constants (GHZ): 127.2173487 24.6432713 23.7759771 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 40.1722964958 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-13362/379113/Gau-14709.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000000 0.000000 0.003971 Ang= 0.46 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=1161063. 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) = -115.714333374 A.U. after 11 cycles NFock= 11 Conv=0.10D-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 -0.000541288 0.000000000 0.005362295 2 8 -0.005907340 0.000000000 -0.005519760 3 1 0.006025163 0.000000000 0.002294163 4 1 -0.000035057 0.000000000 -0.000447432 5 1 0.000229261 0.000246556 -0.000844633 6 1 0.000229261 -0.000246556 -0.000844633 ------------------------------------------------------------------- Cartesian Forces: Max 0.006025163 RMS 0.002767192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006438959 RMS 0.001916371 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 1 2 3 DE= -7.05D-04 DEPred=-7.02D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.64D-02 DXNew= 8.4853D-01 2.5907D-01 Trust test= 1.00D+00 RLast= 8.64D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.27992 R2 0.00821 0.34792 R3 0.01128 -0.00121 0.34586 R4 0.01128 -0.00121 -0.00227 0.34586 R5 -0.03080 -0.00044 0.00463 0.00463 0.47448 A1 0.02542 0.00113 -0.00247 -0.00247 -0.00650 A2 0.01118 -0.00130 -0.00232 -0.00232 0.00518 A3 0.01118 -0.00130 -0.00232 -0.00232 0.00518 A4 -0.01806 0.00017 0.00238 0.00238 -0.00353 A5 -0.01806 0.00017 0.00238 0.00238 -0.00353 A6 -0.01281 0.00145 0.00269 0.00269 -0.00059 A7 0.04327 0.00148 -0.00450 -0.00450 -0.00748 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00634 0.00116 0.00012 0.00012 0.00622 D3 -0.00634 -0.00116 -0.00012 -0.00012 -0.00622 A1 A2 A3 A4 A5 A1 0.17153 A2 -0.00288 0.15761 A3 -0.00288 -0.00239 0.15761 A4 -0.00424 0.00272 0.00272 0.16028 A5 -0.00424 0.00272 0.00272 0.00028 0.16028 A6 0.00371 0.00256 0.00256 -0.00238 -0.00238 A7 0.01793 -0.00529 -0.00529 -0.00558 -0.00558 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00784 -0.00035 -0.00035 -0.00260 -0.00260 D3 -0.00784 0.00035 0.00035 0.00260 0.00260 A6 A7 D1 D2 D3 A6 0.15553 A7 0.00554 0.18698 D1 0.00000 0.00000 0.00369 D2 -0.00177 0.01091 0.00000 0.00488 D3 0.00177 -0.01091 0.00000 -0.00119 0.00488 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.09550 0.10152 0.13569 0.16000 Eigenvalues --- 0.16003 0.18534 0.30128 0.34741 0.34813 Eigenvalues --- 0.34940 0.48045 RFO step: Lambda=-1.47469461D-04 EMin= 3.68972013D-03 Quartic linear search produced a step of 0.01954. Iteration 1 RMS(Cart)= 0.00426785 RMS(Int)= 0.00002340 Iteration 2 RMS(Cart)= 0.00002086 RMS(Int)= 0.00001080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001080 ClnCor: largest displacement from symmetrization is 6.36D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69361 -0.00323 -0.00045 -0.01250 -0.01294 2.68067 R2 2.06512 0.00017 0.00010 0.00077 0.00086 2.06598 R3 2.07812 0.00062 0.00012 0.00223 0.00235 2.08047 R4 2.07812 0.00062 0.00012 0.00223 0.00235 2.08047 R5 1.81831 0.00644 -0.00045 0.01308 0.01263 1.83094 A1 1.85843 0.00034 0.00072 0.00278 0.00348 1.86191 A2 1.96026 0.00070 0.00024 0.00562 0.00584 1.96610 A3 1.96026 0.00070 0.00024 0.00562 0.00584 1.96610 A4 1.89137 -0.00052 -0.00040 -0.00450 -0.00491 1.88646 A5 1.89137 -0.00052 -0.00040 -0.00450 -0.00491 1.88646 A6 1.89950 -0.00077 -0.00040 -0.00556 -0.00598 1.89352 A7 1.87432 0.00046 0.00113 0.00489 0.00603 1.88034 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07398 -0.00002 0.00008 -0.00058 -0.00050 -1.07448 D3 1.07398 0.00002 -0.00008 0.00058 0.00050 1.07448 Item Value Threshold Converged? Maximum Force 0.006439 0.000450 NO RMS Force 0.001916 0.000300 NO Maximum Displacement 0.009885 0.001800 NO RMS Displacement 0.004276 0.001200 NO Predicted change in Energy=-7.399095D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031799 0.000000 0.045199 2 8 0 0.000228 0.000000 1.463397 3 1 0 0.916271 0.000000 1.779012 4 1 0 -1.008227 0.000000 -0.291823 5 1 0 0.524939 0.893441 -0.367892 6 1 0 0.524939 -0.893441 -0.367892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418550 0.000000 3 H 1.946381 0.968889 0.000000 4 H 1.093269 2.024297 2.827021 0.000000 5 H 1.100939 2.104086 2.358087 1.776125 0.000000 6 H 1.100939 2.104086 2.358087 1.776125 1.786882 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 -0.046845 0.661132 0.000000 2 8 0 -0.046845 -0.757417 0.000000 3 1 0 0.875994 -1.052567 0.000000 4 1 0 -1.094115 0.974924 0.000000 5 1 0 0.436978 1.085095 0.893441 6 1 0 0.436978 1.085095 -0.893441 --------------------------------------------------------------------- Rotational constants (GHZ): 127.2033824 24.7823757 23.8975377 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 40.2220235328 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= 1.35D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 Initial guess from the checkpoint file: "/scratch/webmo-13362/379113/Gau-14709.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000172 Ang= -0.02 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=1161063. 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) = -115.714406539 A.U. after 8 cycles NFock= 8 Conv=0.40D-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 0.000020907 0.000000000 0.000358482 2 8 0.000001111 0.000000000 0.000351843 3 1 -0.000159356 0.000000000 -0.000215831 4 1 -0.000091316 0.000000000 -0.000053152 5 1 0.000114327 0.000067333 -0.000220671 6 1 0.000114327 -0.000067333 -0.000220671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358482 RMS 0.000161328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270711 RMS 0.000152126 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.32D-05 DEPred=-7.40D-05 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 8.4853D-01 6.9722D-02 Trust test= 9.89D-01 RLast= 2.32D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.29038 R2 0.01100 0.34755 R3 0.01530 -0.00205 0.34415 R4 0.01530 -0.00205 -0.00397 0.34415 R5 -0.03963 -0.00325 -0.00090 -0.00090 0.48603 A1 0.02581 0.00086 -0.00345 -0.00345 -0.00091 A2 0.01561 -0.00227 -0.00425 -0.00425 -0.00062 A3 0.01561 -0.00227 -0.00425 -0.00425 -0.00062 A4 -0.02232 0.00096 0.00418 0.00418 -0.00096 A5 -0.02232 0.00096 0.00418 0.00418 -0.00096 A6 -0.01460 0.00222 0.00420 0.00420 0.00261 A7 0.04040 0.00112 -0.00568 -0.00568 0.00660 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.01196 0.00086 -0.00086 -0.00086 0.00230 D3 -0.01196 -0.00086 0.00086 0.00086 -0.00230 A1 A2 A3 A4 A5 A1 0.17413 A2 -0.00395 0.15543 A3 -0.00395 -0.00457 0.15543 A4 -0.00442 0.00476 0.00476 0.15884 A5 -0.00442 0.00476 0.00476 -0.00116 0.15884 A6 0.00408 0.00423 0.00423 -0.00379 -0.00379 A7 0.02261 -0.00658 -0.00658 -0.00625 -0.00625 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00775 -0.00151 -0.00151 -0.00182 -0.00182 D3 -0.00775 0.00151 0.00151 0.00182 0.00182 A6 A7 D1 D2 D3 A6 0.15428 A7 0.00547 0.19549 D1 0.00000 0.00000 0.00369 D2 -0.00081 0.01045 0.00000 0.00493 D3 0.00081 -0.01045 0.00000 -0.00124 0.00493 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.09517 0.10105 0.12462 0.16000 Eigenvalues --- 0.16010 0.19555 0.30908 0.34705 0.34813 Eigenvalues --- 0.35001 0.49445 RFO step: Lambda=-1.57280849D-06 EMin= 3.68972013D-03 Quartic linear search produced a step of -0.00907. Iteration 1 RMS(Cart)= 0.00070068 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 2.98D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68067 0.00014 0.00012 0.00011 0.00023 2.68090 R2 2.06598 0.00010 -0.00001 0.00033 0.00032 2.06630 R3 2.08047 0.00019 -0.00002 0.00061 0.00059 2.08106 R4 2.08047 0.00019 -0.00002 0.00061 0.00059 2.08106 R5 1.83094 -0.00022 -0.00011 -0.00030 -0.00041 1.83052 A1 1.86191 -0.00001 -0.00003 0.00024 0.00021 1.86212 A2 1.96610 0.00018 -0.00005 0.00122 0.00117 1.96727 A3 1.96610 0.00018 -0.00005 0.00122 0.00117 1.96727 A4 1.88646 -0.00007 0.00004 -0.00054 -0.00050 1.88596 A5 1.88646 -0.00007 0.00004 -0.00054 -0.00050 1.88596 A6 1.89352 -0.00022 0.00005 -0.00168 -0.00163 1.89189 A7 1.88034 -0.00027 -0.00005 -0.00128 -0.00134 1.87901 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07448 0.00001 0.00000 0.00018 0.00018 -1.07430 D3 1.07448 -0.00001 0.00000 -0.00018 -0.00018 1.07430 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000152 0.000300 YES Maximum Displacement 0.001388 0.001800 YES RMS Displacement 0.000701 0.001200 YES Predicted change in Energy=-7.927486D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4185 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.0933 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.1009 -DE/DX = 0.0002 ! ! R4 R(1,6) 1.1009 -DE/DX = 0.0002 ! ! R5 R(2,3) 0.9689 -DE/DX = -0.0002 ! ! A1 A(2,1,4) 106.6797 -DE/DX = 0.0 ! ! A2 A(2,1,5) 112.6495 -DE/DX = 0.0002 ! ! A3 A(2,1,6) 112.6495 -DE/DX = 0.0002 ! ! A4 A(4,1,5) 108.086 -DE/DX = -0.0001 ! ! A5 A(4,1,6) 108.086 -DE/DX = -0.0001 ! ! A6 A(5,1,6) 108.4907 -DE/DX = -0.0002 ! ! A7 A(1,2,3) 107.7357 -DE/DX = -0.0003 ! ! D1 D(4,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) -61.5632 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 61.5632 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031799 0.000000 0.045199 2 8 0 0.000228 0.000000 1.463397 3 1 0 0.916271 0.000000 1.779012 4 1 0 -1.008227 0.000000 -0.291823 5 1 0 0.524939 0.893441 -0.367892 6 1 0 0.524939 -0.893441 -0.367892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418550 0.000000 3 H 1.946381 0.968889 0.000000 4 H 1.093269 2.024297 2.827021 0.000000 5 H 1.100939 2.104086 2.358087 1.776125 0.000000 6 H 1.100939 2.104086 2.358087 1.776125 1.786882 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 -0.046845 0.661132 0.000000 2 8 0 -0.046845 -0.757417 0.000000 3 1 0 0.875994 -1.052567 0.000000 4 1 0 -1.094115 0.974924 0.000000 5 1 0 0.436978 1.085095 0.893441 6 1 0 0.436978 1.085095 -0.893441 --------------------------------------------------------------------- Rotational constants (GHZ): 127.2033824 24.7823757 23.8975377 ********************************************************************** 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 -- -19.14000 -10.22461 -1.01037 -0.67828 -0.50224 Alpha occ. eigenvalues -- -0.43418 -0.41921 -0.33007 -0.26446 Alpha virt. eigenvalues -- 0.07522 0.13084 0.16678 0.17526 0.20588 Alpha virt. eigenvalues -- 0.53430 0.56712 0.57748 0.78630 0.84912 Alpha virt. eigenvalues -- 0.86919 0.90180 0.95375 0.97724 1.02234 Alpha virt. eigenvalues -- 1.11463 1.46264 1.50265 1.58558 1.74396 Alpha virt. eigenvalues -- 2.03973 2.11380 2.12915 2.34962 2.40312 Alpha virt. eigenvalues -- 2.44608 2.79229 3.69752 4.21375 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.846398 0.267131 -0.031050 0.388990 0.366705 0.366705 2 O 0.267131 8.212583 0.237489 -0.037865 -0.036918 -0.036918 3 H -0.031050 0.237489 0.406650 0.006920 -0.005196 -0.005196 4 H 0.388990 -0.037865 0.006920 0.553863 -0.036644 -0.036644 5 H 0.366705 -0.036918 -0.005196 -0.036644 0.633441 -0.050698 6 H 0.366705 -0.036918 -0.005196 -0.036644 -0.050698 0.633441 Mulliken charges: 1 1 C -0.204879 2 O -0.605501 3 H 0.390382 4 H 0.161379 5 H 0.129310 6 H 0.129310 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.215119 2 O -0.215119 Electronic spatial extent (au): = 84.0739 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4377 Y= 0.8951 Z= 0.0000 Tot= 1.6936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5523 YY= -13.0270 ZZ= -13.5787 XY= -2.1219 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1670 YY= -0.3076 ZZ= -0.8594 XY= -2.1219 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1430 YYY= -4.0051 ZZZ= 0.0000 XYY= 2.1774 XXY= -2.2696 XXZ= 0.0000 XZZ= 0.5604 YZZ= -0.5878 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.5884 YYYY= -60.8360 ZZZZ= -19.0936 XXXY= -0.9895 XXXZ= 0.0000 YYYX= -1.1869 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.0246 XXZZ= -6.6430 YYZZ= -13.6752 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7376 N-N= 4.022202353281D+01 E-N=-3.515565755503D+02 KE= 1.147029212370D+02 Symmetry A' KE= 1.080646716929D+02 Symmetry A" KE= 6.638249544145D+00 B after Tr= -0.027437 0.000000 0.004172 Rot= 0.999992 0.000000 -0.003959 0.000000 Ang= -0.45 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=1.41854956 B2=0.96888936 B3=1.09326931 B4=1.10093926 B5=1.10093926 A1=107.7356983 A2=106.67970797 A3=112.64947987 A4=112.64947987 D1=180. D2=-61.56321573 D3=61.56321573 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C1H4O1\BESSELMAN\21-May-2019 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\CH4O methanol\\0,1\C ,0.0373965067,0.,0.0446703353\O,0.0058254606,0.,1.462868536\H,0.921867 9319,0.,1.7784834607\H,-1.0026295239,0.,-0.2923513724\H,0.5305357463,0 .8934412126,-0.3684201423\H,0.5305357463,-0.8934412126,-0.3684201423\\ Version=EM64L-G09RevD.01\State=1-A'\HF=-115.7144065\RMSD=4.026e-09\RMS F=1.613e-04\Dipole=0.5733427,0.,-0.3394992\Quadrupole=0.7968947,-0.638 9389,-0.1579557,0.,1.6004334,0.\PG=CS [SG(C1H2O1),X(H2)]\\@ GARBAGE IN, GARBAGE OUT Job cpu time: 0 days 0 hours 0 minutes 51.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 18:36:58 2019. 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-13362/379113/Gau-14709.chk" ------------- CH4O methanol ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0317994443,0.,0.0451985561 O,0,0.0002283983,0.,1.4633967569 H,0,0.9162708695,0.,1.7790116815 H,0,-1.0082265863,0.,-0.2918231515 H,0,0.5249386839,0.8934412126,-0.3678919215 H,0,0.5249386839,-0.8934412126,-0.3678919215 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4185 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0933 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1009 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1009 calculate D2E/DX2 analytically ! ! R5 R(2,3) 0.9689 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 106.6797 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 112.6495 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 112.6495 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 108.086 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 108.086 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 108.4907 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.7357 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) -61.5632 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 61.5632 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 0.031799 0.000000 0.045199 2 8 0 0.000228 0.000000 1.463397 3 1 0 0.916271 0.000000 1.779012 4 1 0 -1.008227 0.000000 -0.291823 5 1 0 0.524939 0.893441 -0.367892 6 1 0 0.524939 -0.893441 -0.367892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418550 0.000000 3 H 1.946381 0.968889 0.000000 4 H 1.093269 2.024297 2.827021 0.000000 5 H 1.100939 2.104086 2.358087 1.776125 0.000000 6 H 1.100939 2.104086 2.358087 1.776125 1.786882 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 -0.046845 0.661132 0.000000 2 8 0 -0.046845 -0.757417 0.000000 3 1 0 0.875994 -1.052567 0.000000 4 1 0 -1.094115 0.974924 0.000000 5 1 0 0.436978 1.085095 0.893441 6 1 0 0.436978 1.085095 -0.893441 --------------------------------------------------------------------- Rotational constants (GHZ): 127.2033824 24.7823757 23.8975377 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 40.2220235328 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= 1.35D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 Initial guess from the checkpoint file: "/scratch/webmo-13362/379113/Gau-14709.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=1161063. 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) = -115.714406539 A.U. after 1 cycles NFock= 1 Conv=0.34D-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 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= 8.62D+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= 3.73D-06 7.08D-04. 17 vectors produced by pass 4 Test12= 1.45D-15 5.56D-09 XBig12= 3.12D-09 2.22D-05. 4 vectors produced by pass 5 Test12= 1.45D-15 5.56D-09 XBig12= 1.29D-12 3.01D-07. 1 vectors produced by pass 6 Test12= 1.45D-15 5.56D-09 XBig12= 5.32D-16 8.83D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-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 -- -19.14000 -10.22461 -1.01037 -0.67828 -0.50224 Alpha occ. eigenvalues -- -0.43418 -0.41921 -0.33007 -0.26446 Alpha virt. eigenvalues -- 0.07522 0.13084 0.16678 0.17526 0.20588 Alpha virt. eigenvalues -- 0.53430 0.56712 0.57748 0.78630 0.84912 Alpha virt. eigenvalues -- 0.86919 0.90180 0.95375 0.97724 1.02234 Alpha virt. eigenvalues -- 1.11463 1.46264 1.50265 1.58558 1.74396 Alpha virt. eigenvalues -- 2.03973 2.11380 2.12915 2.34962 2.40312 Alpha virt. eigenvalues -- 2.44608 2.79229 3.69752 4.21375 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.846398 0.267131 -0.031050 0.388990 0.366705 0.366705 2 O 0.267131 8.212583 0.237489 -0.037865 -0.036918 -0.036918 3 H -0.031050 0.237489 0.406650 0.006920 -0.005196 -0.005196 4 H 0.388990 -0.037865 0.006920 0.553863 -0.036644 -0.036644 5 H 0.366705 -0.036918 -0.005196 -0.036644 0.633441 -0.050698 6 H 0.366705 -0.036918 -0.005196 -0.036644 -0.050698 0.633441 Mulliken charges: 1 1 C -0.204879 2 O -0.605501 3 H 0.390382 4 H 0.161379 5 H 0.129310 6 H 0.129310 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.215119 2 O -0.215119 APT charges: 1 1 C 0.521827 2 O -0.566508 3 H 0.236312 4 H -0.022129 5 H -0.084751 6 H -0.084751 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.330196 2 O -0.330196 Electronic spatial extent (au): = 84.0739 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4377 Y= 0.8951 Z= 0.0000 Tot= 1.6936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5523 YY= -13.0270 ZZ= -13.5787 XY= -2.1219 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1670 YY= -0.3076 ZZ= -0.8594 XY= -2.1219 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1430 YYY= -4.0051 ZZZ= 0.0000 XYY= 2.1774 XXY= -2.2696 XXZ= 0.0000 XZZ= 0.5604 YZZ= -0.5878 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.5884 YYYY= -60.8360 ZZZZ= -19.0936 XXXY= -0.9895 XXXZ= 0.0000 YYYX= -1.1869 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.0246 XXZZ= -6.6430 YYZZ= -13.6752 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7376 N-N= 4.022202353281D+01 E-N=-3.515565755221D+02 KE= 1.147029212262D+02 Symmetry A' KE= 1.080646716930D+02 Symmetry A" KE= 6.638249533266D+00 Exact polarizability: 16.168 -1.095 16.930 0.000 0.000 14.000 Approx polarizability: 20.501 -0.800 20.775 0.000 0.000 16.917 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 --- -38.6624 -10.0334 -0.0009 -0.0005 0.0007 4.4956 Low frequencies --- 346.0516 1067.7117 1096.9360 Diagonal vibrational polarizability: 0.1749853 3.5195027 29.0086464 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 -- 346.0406 1067.7112 1096.9357 Red. masses -- 1.0694 2.1569 1.6854 Frc consts -- 0.0754 1.4487 1.1949 IR Inten -- 127.8363 119.7248 1.6672 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 -0.19 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 0.26 0.53 0.00 0.15 0.58 0.00 4 1 0.00 0.00 -0.30 0.08 0.67 0.00 0.10 0.40 0.00 5 1 -0.23 0.04 0.10 0.22 -0.11 -0.03 0.22 -0.40 -0.04 6 1 0.23 -0.04 0.10 0.22 -0.11 0.03 0.22 -0.40 0.04 4 5 6 A" A' A' Frequencies -- 1183.0295 1399.6715 1510.6579 Red. masses -- 1.2667 1.2820 1.1404 Frc consts -- 1.0445 1.4797 1.5333 IR Inten -- 0.6188 28.2187 7.4706 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 0.00 0.00 -0.25 0.01 -0.42 0.00 -0.23 -0.63 0.00 5 1 0.05 0.65 -0.19 -0.20 0.13 0.10 0.29 -0.43 0.07 6 1 -0.05 -0.65 -0.19 -0.20 0.13 -0.10 0.29 -0.43 -0.07 7 8 9 A" A' A' Frequencies -- 1524.6991 1540.8170 2999.7302 Red. masses -- 1.0506 1.0497 1.0374 Frc consts -- 1.4389 1.4684 5.5001 IR Inten -- 1.5782 4.0247 64.5539 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 0.00 0.00 0.73 0.08 0.23 0.00 -0.24 0.07 0.00 5 1 -0.40 0.26 0.07 -0.41 -0.36 0.40 0.29 0.24 0.57 6 1 0.40 -0.26 0.07 -0.41 -0.36 -0.40 0.29 0.24 -0.57 10 11 12 A" A' A' Frequencies -- 3042.9684 3133.7893 3752.4703 Red. masses -- 1.1059 1.0962 1.0664 Frc consts -- 6.0333 6.3430 8.8472 IR Inten -- 85.5580 34.7406 11.1720 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 0.00 0.00 0.03 0.93 -0.26 0.00 -0.02 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 0.33 0.26 -0.57 0.06 0.06 -0.14 0.00 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 -- 14.187840 72.823575 75.519965 X -0.054574 0.998510 0.000000 Y 0.998510 0.054574 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.10479 1.18937 1.14690 Rotational constants (GHZ): 127.20338 24.78238 23.89754 Zero-point vibrational energy 135169.2 (Joules/Mol) 32.30621 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 497.87 1536.20 1578.24 1702.11 2013.81 (Kelvin) 2173.50 2193.70 2216.89 4315.94 4378.15 4508.82 5398.96 Zero-point correction= 0.051483 (Hartree/Particle) Thermal correction to Energy= 0.054774 Thermal correction to Enthalpy= 0.055718 Thermal correction to Gibbs Free Energy= 0.028763 Sum of electronic and zero-point Energies= -115.662923 Sum of electronic and thermal Energies= -115.659633 Sum of electronic and thermal Enthalpies= -115.658689 Sum of electronic and thermal Free Energies= -115.685644 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.371 8.665 56.732 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.324 Rotational 0.889 2.981 18.996 Vibrational 32.594 2.703 1.413 Vibration 1 0.724 1.583 1.184 Q Log10(Q) Ln(Q) Total Bot 0.589080D-13 -13.229826 -30.462800 Total V=0 0.282332D+11 10.450760 24.063765 Vib (Bot) 0.261510D-23 -23.582511 -54.300738 Vib (Bot) 1 0.534538D+00 -0.272022 -0.626353 Vib (V=0) 0.125336D+01 0.098075 0.225826 Vib (V=0) 1 0.123194D+01 0.090588 0.208587 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.712383D+07 6.852714 15.778956 Rotational 0.316207D+04 3.499971 8.058982 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020910 0.000000000 0.000358487 2 8 0.000001110 0.000000000 0.000351838 3 1 -0.000159355 0.000000000 -0.000215830 4 1 -0.000091318 0.000000000 -0.000053153 5 1 0.000114327 0.000067332 -0.000220671 6 1 0.000114327 -0.000067332 -0.000220671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358487 RMS 0.000161328 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000270710 RMS 0.000152125 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 0.36027 R2 0.01211 0.34614 R3 0.01827 0.00358 0.32454 R4 0.01827 0.00358 0.00491 0.32454 R5 -0.00333 -0.00195 -0.00007 -0.00007 0.50577 A1 0.03000 0.00183 -0.00436 -0.00436 0.00815 A2 0.02550 -0.00451 -0.00269 -0.00433 -0.00395 A3 0.02550 -0.00451 -0.00433 -0.00269 -0.00395 A4 -0.02799 0.00653 0.00821 -0.00562 -0.00058 A5 -0.02799 0.00653 -0.00562 0.00821 -0.00058 A6 -0.02855 -0.00469 0.00885 0.00885 0.00120 A7 0.05204 0.00313 0.00000 0.00000 0.01686 D1 0.00000 0.00000 -0.00544 0.00544 0.00000 D2 -0.00067 0.00659 0.00030 -0.00666 0.00225 D3 0.00067 -0.00659 0.00666 -0.00030 -0.00225 A1 A2 A3 A4 A5 A1 0.14119 A2 -0.03010 0.13922 A3 -0.03010 -0.03416 0.13922 A4 -0.04010 -0.03637 -0.00155 0.07416 A5 -0.04010 -0.00155 -0.03637 0.00393 0.07416 A6 -0.00092 -0.04196 -0.04196 0.00473 0.00473 A7 0.02180 -0.00613 -0.00613 -0.00548 -0.00548 D1 0.00000 -0.01903 0.01903 -0.02182 0.02182 D2 0.02381 -0.00378 -0.02139 0.02272 0.00021 D3 -0.02381 0.02139 0.00378 -0.00021 -0.02272 A6 A7 D1 D2 D3 A6 0.07658 A7 0.00152 0.19024 D1 0.00000 0.00000 0.02609 D2 -0.01858 0.00371 -0.01138 0.02942 D3 0.01858 -0.00371 -0.01138 -0.01468 0.02942 ITU= 0 Eigenvalues --- 0.00335 0.09254 0.09285 0.13559 0.16149 Eigenvalues --- 0.18692 0.20588 0.32096 0.32602 0.34522 Eigenvalues --- 0.40304 0.50712 Angle between quadratic step and forces= 25.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00067662 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 3.64D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68067 0.00014 0.00000 0.00018 0.00018 2.68085 R2 2.06598 0.00010 0.00000 0.00029 0.00029 2.06627 R3 2.08047 0.00019 0.00000 0.00064 0.00064 2.08111 R4 2.08047 0.00019 0.00000 0.00064 0.00064 2.08111 R5 1.83094 -0.00022 0.00000 -0.00038 -0.00038 1.83055 A1 1.86191 -0.00001 0.00000 0.00027 0.00027 1.86218 A2 1.96610 0.00018 0.00000 0.00098 0.00098 1.96708 A3 1.96610 0.00018 0.00000 0.00098 0.00098 1.96708 A4 1.88646 -0.00007 0.00000 -0.00031 -0.00031 1.88615 A5 1.88646 -0.00007 0.00000 -0.00031 -0.00031 1.88615 A6 1.89352 -0.00022 0.00000 -0.00166 -0.00166 1.89186 A7 1.88034 -0.00027 0.00000 -0.00143 -0.00143 1.87891 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07448 0.00001 0.00000 0.00035 0.00035 -1.07413 D3 1.07448 -0.00001 0.00000 -0.00035 -0.00035 1.07413 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000152 0.000300 YES Maximum Displacement 0.001303 0.001800 YES RMS Displacement 0.000677 0.001200 YES Predicted change in Energy=-7.663590D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4185 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.0933 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.1009 -DE/DX = 0.0002 ! ! R4 R(1,6) 1.1009 -DE/DX = 0.0002 ! ! R5 R(2,3) 0.9689 -DE/DX = -0.0002 ! ! A1 A(2,1,4) 106.6797 -DE/DX = 0.0 ! ! A2 A(2,1,5) 112.6495 -DE/DX = 0.0002 ! ! A3 A(2,1,6) 112.6495 -DE/DX = 0.0002 ! ! A4 A(4,1,5) 108.086 -DE/DX = -0.0001 ! ! A5 A(4,1,6) 108.086 -DE/DX = -0.0001 ! ! A6 A(5,1,6) 108.4907 -DE/DX = -0.0002 ! ! A7 A(1,2,3) 107.7357 -DE/DX = -0.0003 ! ! D1 D(4,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) -61.5632 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 61.5632 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C1H4O1\BESSELMAN\21-May-2019 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\CH4O methanol\\0,1\C,0.0317994443,0.,0.0451985561\O,0.0002283983,0 .,1.4633967569\H,0.9162708695,0.,1.7790116815\H,-1.0082265863,0.,-0.29 18231515\H,0.5249386839,0.8934412126,-0.3678919215\H,0.5249386839,-0.8 934412126,-0.3678919215\\Version=EM64L-G09RevD.01\State=1-A'\HF=-115.7 144065\RMSD=3.351e-10\RMSF=1.613e-04\ZeroPoint=0.0514832\Thermal=0.054 7737\Dipole=0.5733428,0.,-0.3394992\DipoleDeriv=0.2931119,0.,0.0108082 ,0.,0.427566,0.,-0.0118617,0.,0.8448037,-0.2239218,0.,-0.0283263,0.,-0 .5596855,0.,0.0173242,0.,-0.9159174,0.0853392,0.,-0.0420563,0.,0.36764 33,0.,-0.0085499,0.,0.2559545,-0.1334145,0.,-0.0733085,0.,0.0644077,0. ,-0.0459278,0.,0.00262,-0.0105574,-0.0981969,0.0664415,-0.0930425,-0.1 499658,0.0957796,0.0245076,0.0702312,-0.0937304,-0.0105574,0.0981969,0 .0664415,0.0930425,-0.1499658,-0.0957796,0.0245076,-0.0702312,-0.09373 04\Polar=16.1193034,0.,13.9995041,1.0772474,0.,16.9784832\PG=CS [SG(C1 H2O1),X(H2)]\NImag=0\\0.61289630,0.,0.56372078,0.01394731,0.,0.4851527 5,-0.09598447,0.,-0.02148491,0.53713490,0.,-0.06293536,0.,0.,0.0463226 1,0.02852443,0.,-0.24525217,0.12736599,0.,0.41759690,-0.00070581,0.,0. 01020554,-0.45613046,0.,-0.15789797,0.45248266,0.,-0.00106888,0.,0.,-0 .00355701,0.,0.,0.00339579,-0.04711495,0.,-0.02196055,-0.09986166,0.,- 0.08334068,0.14543723,0.,0.11013898,-0.30286723,0.,-0.07330252,0.00499 721,0.,-0.00415383,0.00279262,0.,0.00161965,0.32059466,0.,-0.05365239, 0.,0.,0.00177563,0.,0.,0.00064436,0.,0.,0.04885657,-0.06096329,0.,-0.0 6660835,-0.03941904,0.,-0.02368730,-0.00082224,0.,-0.00816681,0.081230 67,0.,0.08807537,-0.10666940,-0.09132016,0.03531729,0.00499141,0.00140 447,0.00308069,0.00078049,0.00152003,-0.00004014,-0.01275863,-0.027492 75,0.00998695,0.10550367,-0.09241066,-0.22303207,0.06367137,0.00300370 ,0.00919706,0.00569891,0.00019462,0.00029287,0.00076602,0.00055276,0.0 0118791,-0.00123645,0.10227400,0.23501829,0.03280325,0.06233702,-0.075 66584,0.01669980,0.02880577,-0.03265838,0.00153872,0.00015247,0.001664 53,-0.00269698,-0.00772700,0.00519355,-0.04320139,-0.07623405,0.094476 95,-0.10666940,0.09132016,0.03531729,0.00499141,-0.00140447,0.00308069 ,0.00078049,-0.00152003,-0.00004014,-0.01275863,0.02749275,0.00998695, 0.00815245,-0.01361442,-0.00514341,0.10550367,0.09241066,-0.22303207,- 0.06367137,-0.00300370,0.00919706,-0.00569891,-0.00019462,0.00029287,- 0.00076602,-0.00055276,0.00118791,0.00123645,0.01361442,-0.02266406,-0 .00733421,-0.10227400,0.23501829,0.03280325,-0.06233702,-0.07566584,0. 01669980,-0.02880577,-0.03265838,0.00153872,-0.00015247,0.00166453,-0. 00269698,0.00772700,0.00519355,-0.00514341,0.00733421,0.00698919,-0.04 320139,0.07623405,0.09447695\\-0.00002091,0.,-0.00035849,-0.00000111,0 .,-0.00035184,0.00015936,0.,0.00021583,0.00009132,0.,0.00005315,-0.000 11433,-0.00006733,0.00022067,-0.00011433,0.00006733,0.00022067\\\@ THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 0 minutes 28.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 18:37:00 2019.