Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/390495/Gau-1713237.inp" -scrdir="/scratch/webmo-1704971/390495/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1713238. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 30-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=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; -------------------- C2H6O dimethyl ether -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.5 B2 1.5 B3 1.09 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 D1 180. D2 -60. D3 60. D4 180. D5 -60. D6 60. 7 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(1,7) 1.09 estimate D2E/DX2 ! ! R3 R(1,8) 1.09 estimate D2E/DX2 ! ! R4 R(1,9) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(3,4) 1.09 estimate D2E/DX2 ! ! R7 R(3,5) 1.09 estimate D2E/DX2 ! ! R8 R(3,6) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A5 A(7,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(8,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A9 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A10 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A11 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A13 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(8,1,2,3) -60.0 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 60.0 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D6 D(1,2,3,6) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 37 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 6 0 1.414214 0.000000 2.000000 4 1 0 1.414214 0.000000 3.090000 5 1 0 1.928044 -0.889981 1.636667 6 1 0 1.928044 0.889981 1.636667 7 1 0 -1.027662 0.000000 -0.363333 8 1 0 0.513831 0.889981 -0.363333 9 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 C 2.449490 1.500000 0.000000 4 H 3.398250 2.127933 1.090000 0.000000 5 H 2.681063 2.127933 1.090000 1.779963 0.000000 6 H 2.681063 2.127933 1.090000 1.779963 1.779963 7 H 1.090000 2.127933 3.398250 4.229452 3.678079 8 H 1.090000 2.127933 2.681063 3.678079 3.027915 9 H 1.090000 2.127933 2.681063 3.678079 2.449490 6 7 8 9 6 H 0.000000 7 H 3.678079 0.000000 8 H 2.449490 1.779963 0.000000 9 H 3.027915 1.779963 1.779963 0.000000 Stoichiometry C2H6O Framework group C2V[C2(O),SGV(C2H2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.224745 -0.218061 2 8 0 -0.000000 0.000000 0.647965 3 6 0 -0.000000 -1.224745 -0.218061 4 1 0 0.000000 -2.114726 0.411251 5 1 0 -0.889981 -1.224745 -0.847373 6 1 0 0.889981 -1.224745 -0.847373 7 1 0 0.000000 2.114726 0.411251 8 1 0 0.889981 1.224745 -0.847373 9 1 0 -0.889981 1.224745 -0.847373 --------------------------------------------------------------------- Rotational constants (GHZ): 35.7287572 9.3150329 8.1495795 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 36 symmetry adapted basis functions of B2 symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 80.9304036585 Hartrees. NAtoms= 9 NActive= 9 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 1.11D-03 NBF= 43 17 21 36 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 43 17 21 36 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) (A2) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=39006902. 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) = -155.073033941 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0056 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B2) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (B1) (A2) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.12764 -10.21473 -10.21471 -0.99331 -0.71255 Alpha occ. eigenvalues -- -0.65271 -0.46290 -0.46263 -0.45681 -0.40585 Alpha occ. eigenvalues -- -0.38679 -0.32681 -0.26387 Alpha virt. eigenvalues -- 0.00546 0.02435 0.02562 0.04409 0.05093 Alpha virt. eigenvalues -- 0.06843 0.07925 0.11426 0.13477 0.13655 Alpha virt. eigenvalues -- 0.15767 0.17042 0.17623 0.19266 0.20758 Alpha virt. eigenvalues -- 0.24082 0.24369 0.24571 0.30857 0.31455 Alpha virt. eigenvalues -- 0.39725 0.40092 0.43589 0.47228 0.48493 Alpha virt. eigenvalues -- 0.49955 0.55991 0.56195 0.58048 0.60646 Alpha virt. eigenvalues -- 0.61481 0.65346 0.67945 0.68334 0.73521 Alpha virt. eigenvalues -- 0.82677 0.85677 0.93046 0.93079 1.06401 Alpha virt. eigenvalues -- 1.09454 1.11807 1.12046 1.12415 1.21202 Alpha virt. eigenvalues -- 1.21352 1.31429 1.43529 1.45577 1.49171 Alpha virt. eigenvalues -- 1.52013 1.58101 1.58385 1.79454 1.82307 Alpha virt. eigenvalues -- 1.85535 1.93093 1.93198 1.97628 2.07713 Alpha virt. eigenvalues -- 2.13218 2.14421 2.16281 2.17657 2.27146 Alpha virt. eigenvalues -- 2.30180 2.34304 2.37392 2.39516 2.41465 Alpha virt. eigenvalues -- 2.43752 2.63095 2.66764 2.67506 2.68726 Alpha virt. eigenvalues -- 2.85492 2.91591 3.08681 3.13372 3.14466 Alpha virt. eigenvalues -- 3.21956 3.24634 3.31662 3.38481 3.44313 Alpha virt. eigenvalues -- 3.46642 3.52048 3.83916 3.83949 4.18546 Alpha virt. eigenvalues -- 4.19419 4.19654 4.22013 5.01808 5.23546 Alpha virt. eigenvalues -- 5.42632 6.98488 6.99616 7.03103 7.23658 Alpha virt. eigenvalues -- 7.47858 23.89884 23.99174 49.93410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.823730 0.191896 -0.110775 0.012028 -0.003206 -0.003206 2 O 0.191896 8.255354 0.191896 -0.034826 -0.039014 -0.039014 3 C -0.110775 0.191896 4.823730 0.404644 0.410435 0.410435 4 H 0.012028 -0.034826 0.404644 0.552247 -0.029122 -0.029122 5 H -0.003206 -0.039014 0.410435 -0.029122 0.595357 -0.049308 6 H -0.003206 -0.039014 0.410435 -0.029122 -0.049308 0.595357 7 H 0.404644 -0.034826 0.012028 -0.000274 -0.000157 -0.000157 8 H 0.410435 -0.039014 -0.003206 -0.000157 -0.003557 0.009591 9 H 0.410435 -0.039014 -0.003206 -0.000157 0.009591 -0.003557 7 8 9 1 C 0.404644 0.410435 0.410435 2 O -0.034826 -0.039014 -0.039014 3 C 0.012028 -0.003206 -0.003206 4 H -0.000274 -0.000157 -0.000157 5 H -0.000157 -0.003557 0.009591 6 H -0.000157 0.009591 -0.003557 7 H 0.552247 -0.029122 -0.029122 8 H -0.029122 0.595357 -0.049308 9 H -0.029122 -0.049308 0.595357 Mulliken charges: 1 1 C -0.135980 2 O -0.413437 3 C -0.135980 4 H 0.124739 5 H 0.108980 6 H 0.108980 7 H 0.124739 8 H 0.108980 9 H 0.108980 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.206719 2 O -0.413437 3 C 0.206719 Electronic spatial extent (au): = 198.2574 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -1.7170 Tot= 1.7170 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.4001 YY= -16.7051 ZZ= -21.8083 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7622 YY= 2.9327 ZZ= -2.1705 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.9874 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8393 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.5942 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -35.1348 YYYY= -169.1632 ZZZZ= -56.5825 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -36.9099 XXZZ= -14.4094 YYZZ= -37.5674 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 8.093040365852D+01 E-N=-5.242684358288D+02 KE= 1.542109293172D+02 Symmetry A1 KE= 1.047915062990D+02 Symmetry A2 KE= 2.132744316817D+00 Symmetry B1 KE= 6.619724659507D+00 Symmetry B2 KE= 4.066695404188D+01 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 0.004515526 0.000000000 0.035487816 2 8 0.030697521 -0.000000000 -0.021706425 3 6 -0.031953059 0.000000000 -0.016086551 4 1 -0.006695815 -0.000000000 -0.001775595 5 1 0.001073459 -0.002174608 -0.000599889 6 1 0.001073459 0.002174608 -0.000599889 7 1 -0.000557892 -0.000000000 0.006904740 8 1 0.000923401 0.002174608 -0.000812104 9 1 0.000923401 -0.002174608 -0.000812104 ------------------------------------------------------------------- Cartesian Forces: Max 0.035487816 RMS 0.012313790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040768349 RMS 0.011652061 Search for a local minimum. Step number 1 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00369 0.00369 0.09988 0.09988 0.09988 Eigenvalues --- 0.09988 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.25000 0.32377 0.32377 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 RFO step: Lambda=-1.19079780D-02 EMin= 3.68972100D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07037199 RMS(Int)= 0.00114138 Iteration 2 RMS(Cart)= 0.00104983 RMS(Int)= 0.00016609 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00016609 ClnCor: largest displacement from symmetrization is 7.99D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.04077 0.00000 -0.12145 -0.12145 2.71314 R2 2.05980 -0.00178 0.00000 -0.00493 -0.00493 2.05487 R3 2.05980 0.00248 0.00000 0.00689 0.00689 2.06669 R4 2.05980 0.00248 0.00000 0.00689 0.00689 2.06669 R5 2.83459 -0.04077 0.00000 -0.12145 -0.12145 2.71314 R6 2.05980 -0.00178 0.00000 -0.00493 -0.00493 2.05487 R7 2.05980 0.00248 0.00000 0.00689 0.00689 2.06669 R8 2.05980 0.00248 0.00000 0.00689 0.00689 2.06669 A1 1.91063 -0.01092 0.00000 -0.06748 -0.06767 1.84297 A2 1.91063 0.00199 0.00000 0.01359 0.01333 1.92396 A3 1.91063 0.00199 0.00000 0.01359 0.01333 1.92396 A4 1.91063 0.00287 0.00000 0.01275 0.01256 1.92319 A5 1.91063 0.00287 0.00000 0.01275 0.01256 1.92319 A6 1.91063 0.00118 0.00000 0.01480 0.01447 1.92511 A7 1.91063 -0.00235 0.00000 -0.00898 -0.00898 1.90165 A8 1.91063 -0.01092 0.00000 -0.06748 -0.06767 1.84297 A9 1.91063 0.00199 0.00000 0.01359 0.01333 1.92396 A10 1.91063 0.00199 0.00000 0.01359 0.01333 1.92396 A11 1.91063 0.00287 0.00000 0.01275 0.01256 1.92319 A12 1.91063 0.00287 0.00000 0.01275 0.01256 1.92319 A13 1.91063 0.00118 0.00000 0.01480 0.01447 1.92511 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00194 0.00000 -0.01738 -0.01748 -1.06468 D3 1.04720 0.00194 0.00000 0.01738 0.01748 1.06468 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 -0.00194 0.00000 -0.01738 -0.01748 -1.06468 D6 1.04720 0.00194 0.00000 0.01738 0.01748 1.06468 Item Value Threshold Converged? Maximum Force 0.040768 0.000450 NO RMS Force 0.011652 0.000300 NO Maximum Displacement 0.200731 0.001800 NO RMS Displacement 0.070750 0.001200 NO Predicted change in Energy=-6.204854D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040922 0.000000 0.039905 2 8 0 0.034475 -0.000000 1.475622 3 6 0 1.390231 -0.000000 1.948117 4 1 0 1.321581 -0.000000 3.033338 5 1 0 1.911132 -0.897505 1.602845 6 1 0 1.911132 0.897505 1.602845 7 1 0 -1.005118 0.000000 -0.257111 8 1 0 0.540080 0.897505 -0.336114 9 1 0 0.540080 -0.897505 -0.336114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435732 0.000000 3 C 2.337072 1.435732 0.000000 4 H 3.255875 2.020673 1.087390 0.000000 5 H 2.597303 2.084116 1.093647 1.788685 0.000000 6 H 2.597303 2.084116 1.093647 1.788685 1.795010 7 H 1.087390 2.020673 3.255875 4.029960 3.573438 8 H 1.093647 2.084116 2.597303 3.573438 2.976811 9 H 1.093647 2.084116 2.597303 3.573438 2.374730 6 7 8 9 6 H 0.000000 7 H 3.573438 0.000000 8 H 2.374730 1.788685 0.000000 9 H 2.976811 1.788685 1.795010 0.000000 Stoichiometry C2H6O Framework group C2V[C2(O),SGV(C2H2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.168536 -0.213077 2 8 0 -0.000000 0.000000 0.621099 3 6 0 -0.000000 -1.168536 -0.213077 4 1 0 -0.000000 -2.014980 0.469529 5 1 0 -0.897505 -1.187365 -0.837732 6 1 0 0.897505 -1.187365 -0.837732 7 1 0 0.000000 2.014980 0.469529 8 1 0 0.897505 1.187365 -0.837732 9 1 0 -0.897505 1.187365 -0.837732 --------------------------------------------------------------------- Rotational constants (GHZ): 37.0061083 10.1306746 8.8588220 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 36 symmetry adapted basis functions of B2 symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 83.4405064935 Hartrees. NAtoms= 9 NActive= 9 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 9.21D-04 NBF= 43 17 21 36 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 43 17 21 36 Initial guess from the checkpoint file: "/scratch/webmo-1704971/390495/Gau-1713238.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B2) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (B1) (A2) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=39006902. 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) = -155.079758210 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0043 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 -0.007709098 0.000000000 0.015991475 2 8 0.015551934 -0.000000000 -0.010996878 3 6 -0.017646606 0.000000000 0.001937715 4 1 0.003368420 -0.000000000 0.001436121 5 1 0.002667224 -0.000424555 0.000236562 6 1 0.002667224 0.000424555 0.000236562 7 1 -0.000231181 -0.000000000 -0.003654484 8 1 0.000666041 0.000424555 -0.002593537 9 1 0.000666041 -0.000424555 -0.002593537 ------------------------------------------------------------------- Cartesian Forces: Max 0.017646606 RMS 0.006234098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014693788 RMS 0.004001936 Search for a local minimum. Step number 2 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.72D-03 DEPred=-6.20D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 5.0454D-01 6.1451D-01 Trust test= 1.08D+00 RLast= 2.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00369 0.09855 0.10017 0.10381 Eigenvalues --- 0.10381 0.15270 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17963 0.20706 0.32377 0.33455 Eigenvalues --- 0.34793 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.36183 RFO step: Lambda=-2.04849847D-03 EMin= 3.68972100D-03 Quartic linear search produced a step of 0.06536. Iteration 1 RMS(Cart)= 0.03191132 RMS(Int)= 0.00066216 Iteration 2 RMS(Cart)= 0.00093222 RMS(Int)= 0.00011198 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00011198 ClnCor: largest displacement from symmetrization is 4.33D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71314 -0.00718 -0.00794 -0.03529 -0.04323 2.66991 R2 2.05487 0.00122 -0.00032 0.00323 0.00290 2.05777 R3 2.06669 0.00154 0.00045 0.00537 0.00582 2.07252 R4 2.06669 0.00154 0.00045 0.00537 0.00582 2.07252 R5 2.71314 -0.00718 -0.00794 -0.03529 -0.04323 2.66991 R6 2.05487 0.00122 -0.00032 0.00323 0.00290 2.05777 R7 2.06669 0.00154 0.00045 0.00537 0.00582 2.07252 R8 2.06669 0.00154 0.00045 0.00537 0.00582 2.07252 A1 1.84297 0.00460 -0.00442 0.02623 0.02162 1.86459 A2 1.92396 0.00187 0.00087 0.01248 0.01321 1.93717 A3 1.92396 0.00187 0.00087 0.01248 0.01321 1.93717 A4 1.92319 -0.00257 0.00082 -0.01411 -0.01348 1.90971 A5 1.92319 -0.00257 0.00082 -0.01411 -0.01348 1.90971 A6 1.92511 -0.00290 0.00095 -0.02101 -0.02017 1.90494 A7 1.90165 0.01469 -0.00059 0.06123 0.06064 1.96229 A8 1.84297 0.00460 -0.00442 0.02623 0.02162 1.86459 A9 1.92396 0.00187 0.00087 0.01248 0.01321 1.93717 A10 1.92396 0.00187 0.00087 0.01248 0.01321 1.93717 A11 1.92319 -0.00257 0.00082 -0.01411 -0.01348 1.90971 A12 1.92319 -0.00257 0.00082 -0.01411 -0.01348 1.90971 A13 1.92511 -0.00290 0.00095 -0.02101 -0.02017 1.90494 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.06468 0.00057 -0.00114 0.00489 0.00382 -1.06085 D3 1.06468 -0.00057 0.00114 -0.00489 -0.00382 1.06085 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -1.06468 0.00057 -0.00114 0.00489 0.00382 -1.06085 D6 1.06468 -0.00057 0.00114 -0.00489 -0.00382 1.06085 Item Value Threshold Converged? Maximum Force 0.014694 0.000450 NO RMS Force 0.004002 0.000300 NO Maximum Displacement 0.063081 0.001800 NO RMS Displacement 0.031452 0.001200 NO Predicted change in Energy=-1.080552D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031367 0.000000 0.039636 2 8 0 0.067857 0.000000 1.452018 3 6 0 1.387300 -0.000000 1.957215 4 1 0 1.309102 -0.000000 3.043331 5 1 0 1.932927 -0.893668 1.630929 6 1 0 1.932927 0.893668 1.630929 7 1 0 -1.018699 0.000000 -0.248676 8 1 0 0.520868 0.893668 -0.366024 9 1 0 0.520868 -0.893668 -0.366024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412854 0.000000 3 C 2.348546 1.412854 0.000000 4 H 3.264168 2.018159 1.088927 0.000000 5 H 2.635677 2.075847 1.096729 1.784006 0.000000 6 H 2.635677 2.075847 1.096729 1.784006 1.787337 7 H 1.088927 2.018159 3.264168 4.031869 3.611600 8 H 1.096729 2.075847 2.635677 3.611600 3.029242 9 H 1.096729 2.075847 2.635677 3.611600 2.445759 6 7 8 9 6 H 0.000000 7 H 3.611600 0.000000 8 H 2.445759 1.784006 0.000000 9 H 3.029242 1.784006 1.787337 0.000000 Stoichiometry C2H6O Framework group C2V[C2(O),SGV(C2H2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.174273 -0.197364 2 8 0 -0.000000 -0.000000 0.588282 3 6 0 -0.000000 -1.174273 -0.197364 4 1 0 0.000000 -2.015934 0.493554 5 1 0 -0.893668 -1.222879 -0.831248 6 1 0 0.893668 -1.222879 -0.831248 7 1 0 0.000000 2.015934 0.493554 8 1 0 0.893668 1.222879 -0.831248 9 1 0 -0.893668 1.222879 -0.831248 --------------------------------------------------------------------- Rotational constants (GHZ): 39.3296013 10.0008288 8.8749540 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 36 symmetry adapted basis functions of B2 symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 83.8744136127 Hartrees. NAtoms= 9 NActive= 9 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 9.43D-04 NBF= 43 17 21 36 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 43 17 21 36 Initial guess from the checkpoint file: "/scratch/webmo-1704971/390495/Gau-1713238.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=39006902. 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) = -155.080916976 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0041 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 -0.001123466 0.000000000 0.002703447 2 8 -0.000441905 -0.000000000 0.000312474 3 6 -0.002923323 -0.000000000 0.000158065 4 1 0.001110080 -0.000000000 0.000408956 5 1 0.001366295 -0.000284077 0.000132212 6 1 0.001366295 0.000284077 0.000132212 7 1 -0.000015540 -0.000000000 -0.001182912 8 1 0.000330781 0.000284077 -0.001332226 9 1 0.000330781 -0.000284077 -0.001332226 ------------------------------------------------------------------- Cartesian Forces: Max 0.002923323 RMS 0.001020046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001344431 RMS 0.000907850 Search for a local minimum. Step number 3 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.16D-03 DEPred=-1.08D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 8.4853D-01 3.1176D-01 Trust test= 1.07D+00 RLast= 1.04D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00369 0.09712 0.09880 0.10185 Eigenvalues --- 0.10185 0.13267 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17133 0.24603 0.32377 0.33351 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34902 Eigenvalues --- 0.36507 RFO step: Lambda=-8.95186676D-05 EMin= 3.68972100D-03 Quartic linear search produced a step of 0.10041. Iteration 1 RMS(Cart)= 0.00713990 RMS(Int)= 0.00003547 Iteration 2 RMS(Cart)= 0.00002585 RMS(Int)= 0.00002694 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002694 ClnCor: largest displacement from symmetrization is 1.31D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66991 0.00116 -0.00434 0.00402 -0.00032 2.66959 R2 2.05777 0.00033 0.00029 0.00054 0.00083 2.05861 R3 2.07252 0.00087 0.00058 0.00230 0.00289 2.07540 R4 2.07252 0.00087 0.00058 0.00230 0.00289 2.07540 R5 2.66991 0.00116 -0.00434 0.00402 -0.00032 2.66959 R6 2.05777 0.00033 0.00029 0.00054 0.00083 2.05861 R7 2.07252 0.00087 0.00058 0.00230 0.00289 2.07540 R8 2.07252 0.00087 0.00058 0.00230 0.00289 2.07540 A1 1.86459 0.00131 0.00217 0.00452 0.00664 1.87123 A2 1.93717 0.00104 0.00133 0.00586 0.00715 1.94431 A3 1.93717 0.00104 0.00133 0.00586 0.00715 1.94431 A4 1.90971 -0.00103 -0.00135 -0.00462 -0.00602 1.90370 A5 1.90971 -0.00103 -0.00135 -0.00462 -0.00602 1.90370 A6 1.90494 -0.00134 -0.00203 -0.00703 -0.00908 1.89586 A7 1.96229 0.00081 0.00609 -0.00292 0.00316 1.96546 A8 1.86459 0.00131 0.00217 0.00452 0.00664 1.87123 A9 1.93717 0.00104 0.00133 0.00586 0.00715 1.94431 A10 1.93717 0.00104 0.00133 0.00586 0.00715 1.94431 A11 1.90971 -0.00103 -0.00135 -0.00462 -0.00602 1.90370 A12 1.90971 -0.00103 -0.00135 -0.00462 -0.00602 1.90370 A13 1.90494 -0.00134 -0.00203 -0.00703 -0.00908 1.89586 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.06085 0.00014 0.00038 0.00045 0.00085 -1.06001 D3 1.06085 -0.00014 -0.00038 -0.00045 -0.00085 1.06001 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -1.06085 0.00014 0.00038 0.00045 0.00085 -1.06001 D6 1.06085 -0.00014 -0.00038 -0.00045 -0.00085 1.06001 Item Value Threshold Converged? Maximum Force 0.001344 0.000450 NO RMS Force 0.000908 0.000300 NO Maximum Displacement 0.014709 0.001800 NO RMS Displacement 0.007151 0.001200 NO Predicted change in Energy=-5.475443D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028255 0.000000 0.040488 2 8 0 0.066975 0.000000 1.452642 3 6 0 1.385460 -0.000000 1.959865 4 1 0 1.312729 -0.000000 3.046803 5 1 0 1.938965 -0.892013 1.637203 6 1 0 1.938965 0.892013 1.637203 7 1 0 -1.020763 0.000000 -0.253254 8 1 0 0.516965 0.892013 -0.373808 9 1 0 0.516965 -0.892013 -0.373808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412684 0.000000 3 C 2.350747 1.412684 0.000000 4 H 3.269220 2.023179 1.089369 0.000000 5 H 2.644995 2.081850 1.098256 1.781806 0.000000 6 H 2.644995 2.081850 1.098256 1.781806 1.784027 7 H 1.089369 2.023179 3.269220 4.041727 3.623466 8 H 1.098256 2.081850 2.644995 3.623466 3.041217 9 H 1.098256 2.081850 2.644995 3.623466 2.462975 6 7 8 9 6 H 0.000000 7 H 3.623466 0.000000 8 H 2.462975 1.781806 0.000000 9 H 3.041217 1.781806 1.784027 0.000000 Stoichiometry C2H6O Framework group C2V[C2(O),SGV(C2H2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.175374 -0.195789 2 8 0 0.000000 0.000000 0.587904 3 6 0 -0.000000 -1.175374 -0.195789 4 1 0 0.000000 -2.020864 0.491140 5 1 0 -0.892013 -1.231488 -0.834013 6 1 0 0.892013 -1.231488 -0.834013 7 1 0 0.000000 2.020864 0.491140 8 1 0 0.892013 1.231488 -0.834013 9 1 0 -0.892013 1.231488 -0.834013 --------------------------------------------------------------------- Rotational constants (GHZ): 39.3961396 9.9662319 8.8473685 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 36 symmetry adapted basis functions of B2 symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 83.7946782455 Hartrees. NAtoms= 9 NActive= 9 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 9.46D-04 NBF= 43 17 21 36 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 43 17 21 36 Initial guess from the checkpoint file: "/scratch/webmo-1704971/390495/Gau-1713238.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=39006902. 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) = -155.080973228 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0041 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 -0.000202283 -0.000000000 0.000232944 2 8 0.000163836 -0.000000000 -0.000115849 3 6 -0.000287050 0.000000000 0.000113066 4 1 0.000120669 -0.000000000 0.000084660 5 1 0.000041961 -0.000030295 -0.000070284 6 1 0.000041961 0.000030295 -0.000070284 7 1 -0.000039595 -0.000000000 -0.000141988 8 1 0.000080251 0.000030295 -0.000016133 9 1 0.000080251 -0.000030295 -0.000016133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287050 RMS 0.000106207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236028 RMS 0.000089689 Search for a local minimum. Step number 4 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.63D-05 DEPred=-5.48D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 8.4853D-01 7.6482D-02 Trust test= 1.03D+00 RLast= 2.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00369 0.00369 0.09634 0.09645 0.10109 Eigenvalues --- 0.10109 0.13254 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16841 0.24279 0.32377 0.33832 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34981 Eigenvalues --- 0.36367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.50988382D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04807 -0.04807 Iteration 1 RMS(Cart)= 0.00134670 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 ClnCor: largest displacement from symmetrization is 1.38D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66959 -0.00006 -0.00002 -0.00039 -0.00040 2.66918 R2 2.05861 0.00008 0.00004 0.00019 0.00023 2.05884 R3 2.07540 0.00007 0.00014 0.00011 0.00025 2.07566 R4 2.07540 0.00007 0.00014 0.00011 0.00025 2.07566 R5 2.66959 -0.00006 -0.00002 -0.00039 -0.00040 2.66918 R6 2.05861 0.00008 0.00004 0.00019 0.00023 2.05884 R7 2.07540 0.00007 0.00014 0.00011 0.00025 2.07566 R8 2.07540 0.00007 0.00014 0.00011 0.00025 2.07566 A1 1.87123 0.00024 0.00032 0.00139 0.00171 1.87294 A2 1.94431 -0.00006 0.00034 -0.00075 -0.00041 1.94391 A3 1.94431 -0.00006 0.00034 -0.00075 -0.00041 1.94391 A4 1.90370 -0.00002 -0.00029 0.00031 0.00002 1.90371 A5 1.90370 -0.00002 -0.00029 0.00031 0.00002 1.90371 A6 1.89586 -0.00006 -0.00044 -0.00044 -0.00088 1.89498 A7 1.96546 -0.00013 0.00015 -0.00071 -0.00056 1.96489 A8 1.87123 0.00024 0.00032 0.00139 0.00171 1.87294 A9 1.94431 -0.00006 0.00034 -0.00075 -0.00041 1.94391 A10 1.94431 -0.00006 0.00034 -0.00075 -0.00041 1.94391 A11 1.90370 -0.00002 -0.00029 0.00031 0.00002 1.90371 A12 1.90370 -0.00002 -0.00029 0.00031 0.00002 1.90371 A13 1.89586 -0.00006 -0.00044 -0.00044 -0.00088 1.89498 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.06001 0.00008 0.00004 0.00081 0.00085 -1.05916 D3 1.06001 -0.00008 -0.00004 -0.00081 -0.00085 1.05916 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -1.06001 0.00008 0.00004 0.00081 0.00085 -1.05916 D6 1.06001 -0.00008 -0.00004 -0.00081 -0.00085 1.05916 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.002752 0.001800 NO RMS Displacement 0.001347 0.001200 NO Predicted change in Energy=-7.548536D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028011 0.000000 0.041148 2 8 0 0.066327 0.000000 1.453099 3 6 0 1.384756 -0.000000 1.959875 4 1 0 1.314177 -0.000000 3.047076 5 1 0 1.938148 -0.891840 1.636088 6 1 0 1.938148 0.891840 1.636088 7 1 0 -1.020539 0.000000 -0.254710 8 1 0 0.517744 0.891840 -0.372666 9 1 0 0.517744 -0.891840 -0.372666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412471 0.000000 3 C 2.349951 1.412471 0.000000 4 H 3.269530 2.024325 1.089489 0.000000 5 H 2.643452 2.081484 1.098390 1.782023 0.000000 6 H 2.643452 2.081484 1.098390 1.782023 1.783681 7 H 1.089489 2.024325 3.269530 4.043846 3.622751 8 H 1.098390 2.081484 2.643452 3.622751 3.038776 9 H 1.098390 2.081484 2.643452 3.622751 2.460212 6 7 8 9 6 H 0.000000 7 H 3.622751 0.000000 8 H 2.460212 1.782023 0.000000 9 H 3.038776 1.782023 1.783681 0.000000 Stoichiometry C2H6O Framework group C2V[C2(O),SGV(C2H2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.174976 -0.195645 2 8 0 0.000000 0.000000 0.588260 3 6 0 -0.000000 -1.174976 -0.195645 4 1 0 -0.000000 -2.021923 0.489678 5 1 0 -0.891840 -1.230106 -0.834426 6 1 0 0.891840 -1.230106 -0.834426 7 1 0 0.000000 2.021923 0.489678 8 1 0 0.891840 1.230106 -0.834426 9 1 0 -0.891840 1.230106 -0.834426 --------------------------------------------------------------------- Rotational constants (GHZ): 39.3852774 9.9718889 8.8508921 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 36 symmetry adapted basis functions of B2 symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 83.8032505287 Hartrees. NAtoms= 9 NActive= 9 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 9.45D-04 NBF= 43 17 21 36 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 43 17 21 36 Initial guess from the checkpoint file: "/scratch/webmo-1704971/390495/Gau-1713238.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=39006902. 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) = -155.080973893 A.U. after 7 cycles NFock= 7 Conv=0.13D-08 -V/T= 2.0041 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 0.000021758 0.000000000 -0.000016598 2 8 -0.000069176 -0.000000000 0.000048915 3 6 0.000022901 0.000000000 -0.000014981 4 1 -0.000017148 -0.000000000 -0.000024150 5 1 0.000012556 -0.000006620 0.000004705 6 1 0.000012556 0.000006620 0.000004705 7 1 0.000017053 -0.000000000 0.000024217 8 1 -0.000000250 0.000006620 -0.000013406 9 1 -0.000000250 -0.000006620 -0.000013406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069176 RMS 0.000020480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039954 RMS 0.000017787 Search for a local minimum. Step number 5 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.65D-07 DEPred=-7.55D-07 R= 8.81D-01 Trust test= 8.81D-01 RLast= 3.45D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00369 0.00369 0.09640 0.09982 0.10098 Eigenvalues --- 0.10098 0.13061 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18167 0.24423 0.32377 0.33537 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.35265 Eigenvalues --- 0.36669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.99753483D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89198 0.11218 -0.00416 Iteration 1 RMS(Cart)= 0.00009956 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 7.44D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66918 0.00002 0.00004 0.00004 0.00008 2.66927 R2 2.05884 -0.00002 -0.00002 -0.00003 -0.00006 2.05878 R3 2.07566 0.00001 -0.00002 0.00003 0.00002 2.07567 R4 2.07566 0.00001 -0.00002 0.00003 0.00002 2.07567 R5 2.66918 0.00002 0.00004 0.00004 0.00008 2.66927 R6 2.05884 -0.00002 -0.00002 -0.00003 -0.00006 2.05878 R7 2.07566 0.00001 -0.00002 0.00003 0.00002 2.07567 R8 2.07566 0.00001 -0.00002 0.00003 0.00002 2.07567 A1 1.87294 -0.00004 -0.00016 -0.00004 -0.00020 1.87274 A2 1.94391 0.00002 0.00007 0.00002 0.00009 1.94400 A3 1.94391 0.00002 0.00007 0.00002 0.00009 1.94400 A4 1.90371 0.00000 -0.00003 0.00002 -0.00001 1.90370 A5 1.90371 0.00000 -0.00003 0.00002 -0.00001 1.90370 A6 1.89498 -0.00000 0.00006 -0.00003 0.00003 1.89500 A7 1.96489 -0.00004 0.00007 -0.00020 -0.00012 1.96477 A8 1.87294 -0.00004 -0.00016 -0.00004 -0.00020 1.87274 A9 1.94391 0.00002 0.00007 0.00002 0.00009 1.94400 A10 1.94391 0.00002 0.00007 0.00002 0.00009 1.94400 A11 1.90371 0.00000 -0.00003 0.00002 -0.00001 1.90370 A12 1.90371 0.00000 -0.00003 0.00002 -0.00001 1.90370 A13 1.89498 -0.00000 0.00006 -0.00003 0.00003 1.89500 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05916 -0.00001 -0.00009 0.00001 -0.00008 -1.05924 D3 1.05916 0.00001 0.00009 -0.00001 0.00008 1.05924 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -1.05916 -0.00001 -0.00009 0.00001 -0.00008 -1.05924 D6 1.05916 0.00001 0.00009 -0.00001 0.00008 1.05924 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000262 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-1.827890D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4125 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0984 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0984 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4125 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0895 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0984 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0984 -DE/DX = 0.0 ! ! A1 A(2,1,7) 107.3114 -DE/DX = 0.0 ! ! A2 A(2,1,8) 111.3776 -DE/DX = 0.0 ! ! A3 A(2,1,9) 111.3776 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.0748 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.0748 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.5743 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5802 -DE/DX = 0.0 ! ! A8 A(2,3,4) 107.3114 -DE/DX = 0.0 ! ! A9 A(2,3,5) 111.3776 -DE/DX = 0.0 ! ! A10 A(2,3,6) 111.3776 -DE/DX = 0.0 ! ! A11 A(4,3,5) 109.0748 -DE/DX = 0.0 ! ! A12 A(4,3,6) 109.0748 -DE/DX = 0.0 ! ! A13 A(5,3,6) 108.5743 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(8,1,2,3) -60.6853 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 60.6853 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,5) -60.6853 -DE/DX = 0.0 ! ! D6 D(1,2,3,6) 60.6853 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028011 0.000000 0.041148 2 8 0 0.066327 0.000000 1.453099 3 6 0 1.384756 -0.000000 1.959875 4 1 0 1.314177 -0.000000 3.047076 5 1 0 1.938148 -0.891840 1.636088 6 1 0 1.938148 0.891840 1.636088 7 1 0 -1.020539 0.000000 -0.254710 8 1 0 0.517744 0.891840 -0.372666 9 1 0 0.517744 -0.891840 -0.372666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412471 0.000000 3 C 2.349951 1.412471 0.000000 4 H 3.269530 2.024325 1.089489 0.000000 5 H 2.643452 2.081484 1.098390 1.782023 0.000000 6 H 2.643452 2.081484 1.098390 1.782023 1.783681 7 H 1.089489 2.024325 3.269530 4.043846 3.622751 8 H 1.098390 2.081484 2.643452 3.622751 3.038776 9 H 1.098390 2.081484 2.643452 3.622751 2.460212 6 7 8 9 6 H 0.000000 7 H 3.622751 0.000000 8 H 2.460212 1.782023 0.000000 9 H 3.038776 1.782023 1.783681 0.000000 Stoichiometry C2H6O Framework group C2V[C2(O),SGV(C2H2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.174976 -0.195645 2 8 0 -0.000000 0.000000 0.588260 3 6 0 -0.000000 -1.174976 -0.195645 4 1 0 0.000000 -2.021923 0.489678 5 1 0 -0.891840 -1.230106 -0.834426 6 1 0 0.891840 -1.230106 -0.834426 7 1 0 0.000000 2.021923 0.489678 8 1 0 0.891840 1.230106 -0.834426 9 1 0 -0.891840 1.230106 -0.834426 --------------------------------------------------------------------- Rotational constants (GHZ): 39.3852774 9.9718889 8.8508921 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.12835 -10.21209 -10.21207 -1.03831 -0.72630 Alpha occ. eigenvalues -- -0.64229 -0.48266 -0.47642 -0.47524 -0.40115 Alpha occ. eigenvalues -- -0.38329 -0.32726 -0.26511 Alpha virt. eigenvalues -- 0.00628 0.02691 0.03435 0.04386 0.05200 Alpha virt. eigenvalues -- 0.06967 0.07940 0.11530 0.13251 0.14159 Alpha virt. eigenvalues -- 0.16693 0.17656 0.19291 0.20681 0.23702 Alpha virt. eigenvalues -- 0.24323 0.24443 0.24645 0.30849 0.30986 Alpha virt. eigenvalues -- 0.40232 0.40402 0.44225 0.46649 0.50181 Alpha virt. eigenvalues -- 0.51919 0.55933 0.56301 0.57125 0.60652 Alpha virt. eigenvalues -- 0.61238 0.65213 0.67921 0.70245 0.75752 Alpha virt. eigenvalues -- 0.85395 0.87084 0.92233 0.93421 1.08150 Alpha virt. eigenvalues -- 1.10675 1.11756 1.11810 1.12021 1.20367 Alpha virt. eigenvalues -- 1.22199 1.33930 1.43647 1.45597 1.50974 Alpha virt. eigenvalues -- 1.51689 1.59274 1.61292 1.81679 1.83073 Alpha virt. eigenvalues -- 1.87413 1.92959 1.94410 2.01846 2.09823 Alpha virt. eigenvalues -- 2.14955 2.15175 2.15969 2.18623 2.27893 Alpha virt. eigenvalues -- 2.30580 2.35329 2.38583 2.40167 2.47249 Alpha virt. eigenvalues -- 2.48147 2.63617 2.66038 2.67528 2.70835 Alpha virt. eigenvalues -- 2.85800 2.93394 3.11433 3.12043 3.13791 Alpha virt. eigenvalues -- 3.23168 3.26718 3.38948 3.45262 3.47906 Alpha virt. eigenvalues -- 3.48511 3.52149 3.82333 3.89603 4.16382 Alpha virt. eigenvalues -- 4.17865 4.21775 4.24368 5.01551 5.35455 Alpha virt. eigenvalues -- 5.68033 6.99228 7.02681 7.04552 7.31338 Alpha virt. eigenvalues -- 7.47980 23.93511 24.04267 49.92736 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.808906 0.190733 -0.105370 0.013130 -0.004417 -0.004417 2 O 0.190733 8.263922 0.190733 -0.049018 -0.044280 -0.044280 3 C -0.105370 0.190733 4.808906 0.411361 0.414003 0.414003 4 H 0.013130 -0.049018 0.411361 0.568300 -0.030718 -0.030718 5 H -0.004417 -0.044280 0.414003 -0.030718 0.608956 -0.053806 6 H -0.004417 -0.044280 0.414003 -0.030718 -0.053806 0.608956 7 H 0.411361 -0.049018 0.013130 -0.000336 -0.000279 -0.000279 8 H 0.414003 -0.044280 -0.004417 -0.000279 -0.004501 0.012797 9 H 0.414003 -0.044280 -0.004417 -0.000279 0.012797 -0.004501 7 8 9 1 C 0.411361 0.414003 0.414003 2 O -0.049018 -0.044280 -0.044280 3 C 0.013130 -0.004417 -0.004417 4 H -0.000336 -0.000279 -0.000279 5 H -0.000279 -0.004501 0.012797 6 H -0.000279 0.012797 -0.004501 7 H 0.568300 -0.030718 -0.030718 8 H -0.030718 0.608956 -0.053806 9 H -0.030718 -0.053806 0.608956 Mulliken charges: 1 1 C -0.137932 2 O -0.370230 3 C -0.137932 4 H 0.118556 5 H 0.102246 6 H 0.102246 7 H 0.118556 8 H 0.102246 9 H 0.102246 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.185115 2 O -0.370230 3 C 0.185115 Electronic spatial extent (au): = 188.7875 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -1.3448 Tot= 1.3448 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.4275 YY= -17.5374 ZZ= -21.5766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5803 YY= 2.3098 ZZ= -1.7295 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.7045 XYY= -0.0000 XXY= 0.0000 XXZ= -0.4291 XZZ= -0.0000 YZZ= 0.0000 YYZ= 2.6679 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -35.8506 YYYY= -164.8122 ZZZZ= -53.5794 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -35.5351 XXZZ= -14.1643 YYZZ= -35.2618 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.380325052868D+01 E-N=-5.300465231085D+02 KE= 1.544401824291D+02 Symmetry A1 KE= 1.048691619188D+02 Symmetry A2 KE= 2.127642977175D+00 Symmetry B1 KE= 6.597179992216D+00 Symmetry B2 KE= 4.084619754090D+01 B after Tr= -0.033220 -0.000000 0.023490 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 Variables: B1=1.41247119 B2=1.41247119 B3=1.08948945 B4=1.09839001 B5=1.09839001 B6=1.08948945 B7=1.09839001 B8=1.09839001 A1=112.58018342 A2=107.31139404 A3=111.37757864 A4=111.37757864 A5=107.31139404 A6=111.37757864 A7=111.37757864 D1=180. D2=-60.68526462 D3=60.68526462 D4=180. D5=-60.68526462 D6=60.68526462 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H6O1\ESSELMAN\30-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H6O dimethyl ether\\0,1\C,0 .0280105457,0.,0.0411481121\O,0.066327344,0.,1.4530994853\C,1.38475559 88,0.,1.9598753669\H,1.3141768305,0.,3.047076309\H,1.9381480242,-0.891 8404019,1.6360881926\H,1.9381480242,0.8918404019,1.6360881926\H,-1.020 5385886,0.,-0.254709901\H,0.517744163,0.8918404019,-0.3726662121\H,0.5 17744163,-0.8918404019,-0.3726662121\\Version=ES64L-G16RevC.01\State=1 -A1\HF=-155.0809739\RMSD=1.330e-09\RMSF=2.048e-05\Dipole=0.4319874,0., -0.3054612\Quadrupole=-0.2847778,-0.4314732,0.7162511,0.,1.4156686,0.\ PG=C02V [C2(O1),SGV(C2H2),X(H4)]\\@ The archive entry for this job was punched. THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 2 minutes 44.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 30 22:43:24 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-1704971/390495/Gau-1713238.chk" -------------------- C2H6O dimethyl ether -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0280105457,0.,0.0411481121 O,0,0.066327344,0.,1.4530994853 C,0,1.3847555988,0.,1.9598753669 H,0,1.3141768305,0.,3.047076309 H,0,1.9381480242,-0.8918404019,1.6360881926 H,0,1.9381480242,0.8918404019,1.6360881926 H,0,-1.0205385886,0.,-0.254709901 H,0,0.517744163,0.8918404019,-0.3726662121 H,0,0.517744163,-0.8918404019,-0.3726662121 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4125 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0895 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0984 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.0984 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4125 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0895 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.0984 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0984 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 107.3114 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 111.3776 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 111.3776 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.0748 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.0748 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 108.5743 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.5802 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 107.3114 calculate D2E/DX2 analytically ! ! A9 A(2,3,5) 111.3776 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 111.3776 calculate D2E/DX2 analytically ! ! A11 A(4,3,5) 109.0748 calculate D2E/DX2 analytically ! ! A12 A(4,3,6) 109.0748 calculate D2E/DX2 analytically ! ! A13 A(5,3,6) 108.5743 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,3) -60.6853 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 60.6853 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,5) -60.6853 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,6) 60.6853 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 0.028011 0.000000 0.041148 2 8 0 0.066327 0.000000 1.453099 3 6 0 1.384756 -0.000000 1.959875 4 1 0 1.314177 -0.000000 3.047076 5 1 0 1.938148 -0.891840 1.636088 6 1 0 1.938148 0.891840 1.636088 7 1 0 -1.020539 0.000000 -0.254710 8 1 0 0.517744 0.891840 -0.372666 9 1 0 0.517744 -0.891840 -0.372666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412471 0.000000 3 C 2.349951 1.412471 0.000000 4 H 3.269530 2.024325 1.089489 0.000000 5 H 2.643452 2.081484 1.098390 1.782023 0.000000 6 H 2.643452 2.081484 1.098390 1.782023 1.783681 7 H 1.089489 2.024325 3.269530 4.043846 3.622751 8 H 1.098390 2.081484 2.643452 3.622751 3.038776 9 H 1.098390 2.081484 2.643452 3.622751 2.460212 6 7 8 9 6 H 0.000000 7 H 3.622751 0.000000 8 H 2.460212 1.782023 0.000000 9 H 3.038776 1.782023 1.783681 0.000000 Stoichiometry C2H6O Framework group C2V[C2(O),SGV(C2H2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.174976 -0.195645 2 8 0 0.000000 0.000000 0.588260 3 6 0 -0.000000 -1.174976 -0.195645 4 1 0 0.000000 -2.021923 0.489678 5 1 0 -0.891840 -1.230106 -0.834426 6 1 0 0.891840 -1.230106 -0.834426 7 1 0 0.000000 2.021923 0.489678 8 1 0 0.891840 1.230106 -0.834426 9 1 0 -0.891840 1.230106 -0.834426 --------------------------------------------------------------------- Rotational constants (GHZ): 39.3852774 9.9718889 8.8508921 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 43 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 36 symmetry adapted basis functions of B2 symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 83.8032505287 Hartrees. NAtoms= 9 NActive= 9 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 9.45D-04 NBF= 43 17 21 36 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 43 17 21 36 Initial guess from the checkpoint file: "/scratch/webmo-1704971/390495/Gau-1713238.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=39006902. 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) = -155.080973893 A.U. after 1 cycles NFock= 1 Conv=0.24D-09 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 117 NOA= 13 NOB= 13 NVA= 104 NVB= 104 **** Warning!!: The largest alpha MO coefficient is 0.10434959D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 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=38959594. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 9.01D-15 6.67D-09 XBig12= 1.86D+01 1.42D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 9.01D-15 6.67D-09 XBig12= 3.04D+00 4.84D-01. 15 vectors produced by pass 2 Test12= 9.01D-15 6.67D-09 XBig12= 6.62D-02 6.10D-02. 15 vectors produced by pass 3 Test12= 9.01D-15 6.67D-09 XBig12= 3.03D-04 3.77D-03. 15 vectors produced by pass 4 Test12= 9.01D-15 6.67D-09 XBig12= 9.76D-07 2.08D-04. 13 vectors produced by pass 5 Test12= 9.01D-15 6.67D-09 XBig12= 2.03D-09 6.62D-06. 6 vectors produced by pass 6 Test12= 9.01D-15 6.67D-09 XBig12= 3.11D-12 2.64D-07. 3 vectors produced by pass 7 Test12= 9.01D-15 6.67D-09 XBig12= 4.14D-15 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 97 with 15 vectors. Isotropic polarizability for W= 0.000000 31.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.12835 -10.21209 -10.21207 -1.03831 -0.72630 Alpha occ. eigenvalues -- -0.64229 -0.48266 -0.47642 -0.47524 -0.40115 Alpha occ. eigenvalues -- -0.38329 -0.32726 -0.26511 Alpha virt. eigenvalues -- 0.00628 0.02691 0.03435 0.04386 0.05200 Alpha virt. eigenvalues -- 0.06967 0.07940 0.11530 0.13251 0.14159 Alpha virt. eigenvalues -- 0.16693 0.17656 0.19291 0.20681 0.23702 Alpha virt. eigenvalues -- 0.24323 0.24443 0.24645 0.30849 0.30986 Alpha virt. eigenvalues -- 0.40232 0.40402 0.44225 0.46649 0.50181 Alpha virt. eigenvalues -- 0.51919 0.55933 0.56301 0.57125 0.60652 Alpha virt. eigenvalues -- 0.61238 0.65213 0.67921 0.70245 0.75752 Alpha virt. eigenvalues -- 0.85395 0.87084 0.92233 0.93421 1.08150 Alpha virt. eigenvalues -- 1.10675 1.11756 1.11810 1.12021 1.20367 Alpha virt. eigenvalues -- 1.22199 1.33930 1.43647 1.45597 1.50974 Alpha virt. eigenvalues -- 1.51689 1.59274 1.61292 1.81679 1.83073 Alpha virt. eigenvalues -- 1.87413 1.92959 1.94410 2.01846 2.09823 Alpha virt. eigenvalues -- 2.14955 2.15175 2.15969 2.18623 2.27893 Alpha virt. eigenvalues -- 2.30580 2.35329 2.38583 2.40167 2.47249 Alpha virt. eigenvalues -- 2.48147 2.63617 2.66038 2.67528 2.70835 Alpha virt. eigenvalues -- 2.85800 2.93394 3.11433 3.12043 3.13791 Alpha virt. eigenvalues -- 3.23168 3.26718 3.38948 3.45262 3.47906 Alpha virt. eigenvalues -- 3.48511 3.52149 3.82333 3.89603 4.16382 Alpha virt. eigenvalues -- 4.17865 4.21775 4.24368 5.01551 5.35455 Alpha virt. eigenvalues -- 5.68033 6.99228 7.02681 7.04552 7.31338 Alpha virt. eigenvalues -- 7.47980 23.93511 24.04267 49.92736 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.808906 0.190733 -0.105370 0.013130 -0.004417 -0.004417 2 O 0.190733 8.263922 0.190733 -0.049019 -0.044280 -0.044280 3 C -0.105370 0.190733 4.808906 0.411361 0.414003 0.414003 4 H 0.013130 -0.049019 0.411361 0.568300 -0.030718 -0.030718 5 H -0.004417 -0.044280 0.414003 -0.030718 0.608956 -0.053806 6 H -0.004417 -0.044280 0.414003 -0.030718 -0.053806 0.608956 7 H 0.411361 -0.049019 0.013130 -0.000336 -0.000279 -0.000279 8 H 0.414003 -0.044280 -0.004417 -0.000279 -0.004501 0.012797 9 H 0.414003 -0.044280 -0.004417 -0.000279 0.012797 -0.004501 7 8 9 1 C 0.411361 0.414003 0.414003 2 O -0.049019 -0.044280 -0.044280 3 C 0.013130 -0.004417 -0.004417 4 H -0.000336 -0.000279 -0.000279 5 H -0.000279 -0.004501 0.012797 6 H -0.000279 0.012797 -0.004501 7 H 0.568300 -0.030718 -0.030718 8 H -0.030718 0.608956 -0.053806 9 H -0.030718 -0.053806 0.608956 Mulliken charges: 1 1 C -0.137932 2 O -0.370230 3 C -0.137932 4 H 0.118556 5 H 0.102246 6 H 0.102246 7 H 0.118556 8 H 0.102246 9 H 0.102246 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.185115 2 O -0.370230 3 C 0.185115 APT charges: 1 1 C 0.502091 2 O -0.748500 3 C 0.502091 4 H -0.011339 5 H -0.058251 6 H -0.058251 7 H -0.011339 8 H -0.058251 9 H -0.058251 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.374250 2 O -0.748500 3 C 0.374250 Electronic spatial extent (au): = 188.7875 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -1.3448 Tot= 1.3448 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.4275 YY= -17.5374 ZZ= -21.5766 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5803 YY= 2.3098 ZZ= -1.7295 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 1.7045 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4291 XZZ= 0.0000 YZZ= -0.0000 YYZ= 2.6679 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -35.8506 YYYY= -164.8122 ZZZZ= -53.5794 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -35.5351 XXZZ= -14.1643 YYZZ= -35.2618 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 8.380325052868D+01 E-N=-5.300465226385D+02 KE= 1.544401822740D+02 Symmetry A1 KE= 1.048691618573D+02 Symmetry A2 KE= 2.127642973412D+00 Symmetry B1 KE= 6.597179942447D+00 Symmetry B2 KE= 4.084619750079D+01 Exact polarizability: 29.463 -0.000 36.558 -0.000 -0.000 29.788 Approx polarizability: 39.139 -0.000 42.943 -0.000 -0.000 40.810 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 --- -11.6224 -4.8555 -0.0006 -0.0004 0.0004 2.0928 Low frequencies --- 206.0684 241.3159 413.5371 Diagonal vibrational polarizability: 3.4717801 3.3634867 2.0105965 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 A2 B1 A1 Frequencies -- 206.0683 241.3159 413.5371 Red. masses -- 1.0315 1.3058 2.2687 Frc consts -- 0.0258 0.0448 0.2286 IR Inten -- 0.0000 5.9632 2.5624 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.05 0.00 0.00 0.00 -0.17 -0.07 2 8 -0.00 0.00 -0.00 0.12 0.00 -0.00 0.00 -0.00 0.18 3 6 -0.03 -0.00 0.00 -0.05 -0.00 -0.00 -0.00 0.17 -0.07 4 1 0.37 0.00 0.00 -0.48 0.00 0.00 0.00 -0.05 -0.35 5 1 -0.24 -0.17 0.31 0.07 0.29 -0.20 0.01 0.39 -0.10 6 1 -0.24 0.17 -0.31 0.07 -0.29 0.20 -0.01 0.39 -0.10 7 1 -0.37 -0.00 0.00 -0.48 0.00 -0.00 -0.00 0.05 -0.35 8 1 0.24 0.17 0.31 0.07 0.29 0.20 -0.01 -0.39 -0.10 9 1 0.24 -0.17 -0.31 0.07 -0.29 -0.20 0.01 -0.39 -0.10 4 5 6 A1 B2 A2 Frequencies -- 931.2582 1113.3737 1160.9059 Red. masses -- 4.2684 1.9998 1.2164 Frc consts -- 2.1810 1.4605 0.9659 IR Inten -- 38.8210 56.6949 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.29 -0.13 0.00 -0.07 0.16 -0.10 -0.00 0.00 2 8 0.00 0.00 0.27 -0.00 0.15 -0.00 0.00 -0.00 -0.00 3 6 0.00 -0.29 -0.13 0.00 -0.07 -0.16 0.10 0.00 0.00 4 1 -0.00 -0.46 -0.34 -0.00 0.33 0.33 -0.21 -0.00 -0.00 5 1 0.00 -0.09 -0.12 -0.05 -0.34 -0.04 -0.13 0.35 0.29 6 1 -0.00 -0.09 -0.12 0.05 -0.34 -0.04 -0.13 -0.35 -0.29 7 1 0.00 0.46 -0.34 -0.00 0.33 -0.33 0.21 0.00 -0.00 8 1 -0.00 0.09 -0.12 -0.05 -0.34 0.04 0.13 -0.35 0.29 9 1 0.00 0.09 -0.12 0.05 -0.34 0.04 0.13 0.35 -0.29 7 8 9 B1 B2 A1 Frequencies -- 1189.5382 1189.8524 1265.6643 Red. masses -- 1.3537 2.4766 1.5802 Frc consts -- 1.1286 2.0658 1.4914 IR Inten -- 7.3107 88.4260 5.8527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.00 0.00 0.00 -0.17 0.00 -0.00 -0.05 -0.12 2 8 0.09 0.00 0.00 -0.00 0.24 0.00 -0.00 -0.00 0.12 3 6 -0.10 -0.00 -0.00 0.00 -0.17 -0.00 0.00 0.05 -0.12 4 1 0.19 -0.00 -0.00 -0.00 -0.41 -0.32 -0.00 0.40 0.32 5 1 0.14 -0.35 -0.29 0.04 0.28 -0.06 -0.09 -0.31 0.05 6 1 0.14 0.35 0.29 -0.04 0.28 -0.06 0.09 -0.31 0.05 7 1 0.19 -0.00 0.00 -0.00 -0.41 0.32 0.00 -0.40 0.32 8 1 0.14 -0.35 0.29 0.04 0.28 0.06 0.09 0.31 0.05 9 1 0.14 0.35 -0.29 -0.04 0.28 0.06 -0.09 0.31 0.05 10 11 12 B2 A2 A1 Frequencies -- 1458.7586 1482.1502 1485.9570 Red. masses -- 1.1192 1.0435 1.1528 Frc consts -- 1.4032 1.3505 1.4997 IR Inten -- 2.2945 0.0000 0.0848 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.03 0.04 0.00 -0.00 -0.00 0.08 -0.02 2 8 0.00 -0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 0.00 -0.05 -0.03 -0.04 -0.00 -0.00 0.00 -0.08 -0.02 4 1 -0.00 0.25 0.34 0.51 0.00 0.00 -0.00 0.28 0.40 5 1 -0.11 0.36 0.12 0.05 0.32 -0.11 0.01 0.35 -0.07 6 1 0.11 0.36 0.12 0.05 -0.32 0.11 -0.01 0.35 -0.07 7 1 -0.00 0.25 -0.34 -0.51 -0.00 0.00 0.00 -0.28 0.40 8 1 -0.11 0.36 -0.12 -0.05 -0.32 -0.11 -0.01 -0.35 -0.07 9 1 0.11 0.36 -0.12 -0.05 0.32 0.11 0.01 -0.35 -0.07 13 14 15 B1 B2 A1 Frequencies -- 1490.4072 1495.5347 1511.7866 Red. masses -- 1.0483 1.0495 1.0601 Frc consts -- 1.3719 1.3831 1.4275 IR Inten -- 15.8061 13.0551 3.7705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 -0.00 -0.00 0.02 0.04 0.00 0.01 -0.04 2 8 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.02 3 6 -0.04 -0.00 0.00 -0.00 0.02 -0.04 -0.00 -0.01 -0.04 4 1 0.51 0.00 0.00 0.00 -0.14 -0.21 0.00 -0.06 -0.07 5 1 0.04 0.32 -0.12 -0.27 -0.07 0.37 -0.29 0.11 0.38 6 1 0.04 -0.32 0.12 0.27 -0.07 0.37 0.29 0.11 0.38 7 1 0.51 0.00 -0.00 0.00 -0.14 0.21 -0.00 0.06 -0.07 8 1 0.04 0.32 0.12 -0.27 -0.07 -0.37 0.29 -0.11 0.38 9 1 0.04 -0.32 -0.12 0.27 -0.07 -0.37 -0.29 -0.11 0.38 16 17 18 B2 A1 B1 Frequencies -- 2962.3249 2973.4769 3006.7341 Red. masses -- 1.0357 1.0373 1.1030 Frc consts -- 5.3550 5.4036 5.8751 IR Inten -- 59.1174 66.4137 129.5036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 0.00 0.01 -0.03 -0.07 -0.00 0.00 2 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.00 -0.01 -0.03 -0.00 -0.01 -0.03 -0.07 -0.00 -0.00 4 1 -0.00 0.13 -0.12 0.00 0.13 -0.11 -0.02 0.00 -0.00 5 1 0.40 0.01 0.27 0.40 0.02 0.27 0.40 0.02 0.29 6 1 -0.40 0.01 0.27 -0.40 0.02 0.27 0.40 -0.02 -0.29 7 1 -0.00 0.13 0.12 -0.00 -0.13 -0.11 -0.02 0.00 0.00 8 1 0.40 0.01 -0.27 -0.40 -0.02 0.27 0.40 0.02 -0.29 9 1 -0.40 0.01 -0.27 0.40 -0.02 0.27 0.40 -0.02 0.29 19 20 21 A2 B2 A1 Frequencies -- 3011.9785 3109.3774 3110.6190 Red. masses -- 1.1058 1.0954 1.0963 Frc consts -- 5.9106 6.2400 6.2502 IR Inten -- 0.0000 30.3333 20.4309 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 -0.00 -0.04 -0.05 -0.00 0.04 0.05 2 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 -0.07 -0.00 0.00 -0.00 -0.04 0.05 0.00 -0.04 0.05 4 1 -0.02 0.00 -0.00 0.00 0.53 -0.44 0.00 0.53 -0.44 5 1 0.40 0.01 0.29 -0.10 -0.01 -0.06 -0.10 -0.01 -0.05 6 1 0.40 -0.01 -0.29 0.10 -0.01 -0.06 0.10 -0.01 -0.05 7 1 0.02 -0.00 -0.00 0.00 0.53 0.44 -0.00 -0.53 -0.44 8 1 -0.40 -0.01 0.29 -0.10 -0.01 0.06 0.10 0.01 -0.05 9 1 -0.40 0.01 -0.29 0.10 -0.01 0.06 -0.10 0.01 -0.05 ------------------- - 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 6 and mass 12.00000 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 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 46.04186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 45.822737 180.982883 203.905005 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 0.000000 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.89020 0.47858 0.42478 Rotational constants (GHZ): 39.38528 9.97189 8.85089 Zero-point vibrational energy 208213.7 (Joules/Mol) 49.76428 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 296.49 347.20 594.99 1339.87 1601.90 (Kelvin) 1670.28 1711.48 1711.93 1821.01 2098.83 2132.48 2137.96 2144.36 2151.74 2175.12 4262.12 4278.17 4326.02 4333.57 4473.70 4475.49 Zero-point correction= 0.079304 (Hartree/Particle) Thermal correction to Energy= 0.083654 Thermal correction to Enthalpy= 0.084598 Thermal correction to Gibbs Free Energy= 0.054527 Sum of electronic and zero-point Energies= -155.001669 Sum of electronic and thermal Energies= -154.997320 Sum of electronic and thermal Enthalpies= -154.996376 Sum of electronic and thermal Free Energies= -155.026447 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.493 13.031 63.290 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.406 Rotational 0.889 2.981 20.675 Vibrational 50.716 7.069 5.209 Vibration 1 0.641 1.831 2.078 Vibration 2 0.658 1.777 1.793 Vibration 3 0.777 1.441 0.914 Q Log10(Q) Ln(Q) Total Bot 0.830603D-25 -25.080607 -57.750231 Total V=0 0.249382D+12 11.396865 26.242251 Vib (Bot) 0.919012D-36 -36.036679 -82.977519 Vib (Bot) 1 0.965342D+00 -0.015319 -0.035273 Vib (Bot) 2 0.812059D+00 -0.090413 -0.208182 Vib (Bot) 3 0.426691D+00 -0.369886 -0.851695 Vib (V=0) 0.275926D+01 0.440793 1.014963 Vib (V=0) 1 0.158715D+01 0.200617 0.461937 Vib (V=0) 2 0.145365D+01 0.162458 0.374074 Vib (V=0) 3 0.115732D+01 0.063452 0.146104 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.122796D+08 7.089183 16.323448 Rotational 0.736019D+04 3.866889 8.903841 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021762 0.000000000 -0.000016590 2 8 -0.000069171 0.000000000 0.000048911 3 6 0.000022895 0.000000000 -0.000014987 4 1 -0.000017148 -0.000000000 -0.000024148 5 1 0.000012556 -0.000006620 0.000004705 6 1 0.000012556 0.000006620 0.000004705 7 1 0.000017051 -0.000000000 0.000024216 8 1 -0.000000251 0.000006620 -0.000013406 9 1 -0.000000251 -0.000006620 -0.000013406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069171 RMS 0.000020479 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039955 RMS 0.000017786 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. ITU= 0 Eigenvalues --- 0.00551 0.00589 0.08596 0.08655 0.08700 Eigenvalues --- 0.08751 0.12485 0.13598 0.17525 0.17747 Eigenvalues --- 0.17881 0.19002 0.24097 0.31445 0.31474 Eigenvalues --- 0.31611 0.32429 0.33875 0.34025 0.37866 Eigenvalues --- 0.40331 Angle between quadratic step and forces= 18.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009837 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.15D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66918 0.00002 0.00000 0.00008 0.00008 2.66927 R2 2.05884 -0.00002 0.00000 -0.00006 -0.00006 2.05878 R3 2.07566 0.00001 0.00000 0.00002 0.00002 2.07568 R4 2.07566 0.00001 0.00000 0.00002 0.00002 2.07568 R5 2.66918 0.00002 0.00000 0.00008 0.00008 2.66927 R6 2.05884 -0.00002 0.00000 -0.00006 -0.00006 2.05878 R7 2.07566 0.00001 0.00000 0.00002 0.00002 2.07568 R8 2.07566 0.00001 0.00000 0.00002 0.00002 2.07568 A1 1.87294 -0.00004 0.00000 -0.00020 -0.00020 1.87273 A2 1.94391 0.00002 0.00000 0.00009 0.00009 1.94400 A3 1.94391 0.00002 0.00000 0.00009 0.00009 1.94400 A4 1.90371 0.00000 0.00000 -0.00000 -0.00000 1.90371 A5 1.90371 0.00000 0.00000 -0.00000 -0.00000 1.90371 A6 1.89498 -0.00000 0.00000 0.00002 0.00002 1.89500 A7 1.96489 -0.00004 0.00000 -0.00013 -0.00013 1.96476 A8 1.87294 -0.00004 0.00000 -0.00020 -0.00020 1.87273 A9 1.94391 0.00002 0.00000 0.00009 0.00009 1.94400 A10 1.94391 0.00002 0.00000 0.00009 0.00009 1.94400 A11 1.90371 0.00000 0.00000 -0.00000 -0.00000 1.90371 A12 1.90371 0.00000 0.00000 -0.00000 -0.00000 1.90371 A13 1.89498 -0.00000 0.00000 0.00002 0.00002 1.89500 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05916 -0.00001 0.00000 -0.00008 -0.00008 -1.05923 D3 1.05916 0.00001 0.00000 0.00008 0.00008 1.05923 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -1.05916 -0.00001 0.00000 -0.00008 -0.00008 -1.05923 D6 1.05916 0.00001 0.00000 0.00008 0.00008 1.05923 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000270 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-1.864024D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4125 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0984 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0984 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4125 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0895 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0984 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0984 -DE/DX = 0.0 ! ! A1 A(2,1,7) 107.3114 -DE/DX = 0.0 ! ! A2 A(2,1,8) 111.3776 -DE/DX = 0.0 ! ! A3 A(2,1,9) 111.3776 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.0748 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.0748 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.5743 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5802 -DE/DX = 0.0 ! ! A8 A(2,3,4) 107.3114 -DE/DX = 0.0 ! ! A9 A(2,3,5) 111.3776 -DE/DX = 0.0 ! ! A10 A(2,3,6) 111.3776 -DE/DX = 0.0 ! ! A11 A(4,3,5) 109.0748 -DE/DX = 0.0 ! ! A12 A(4,3,6) 109.0748 -DE/DX = 0.0 ! ! A13 A(5,3,6) 108.5743 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(8,1,2,3) -60.6853 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 60.6853 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,5) -60.6853 -DE/DX = 0.0 ! ! D6 D(1,2,3,6) 60.6853 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.529074D+00 0.134477D+01 0.448568D+01 x 0.431987D+00 0.109800D+01 0.366254D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.305461D+00 -0.776405D+00 -0.258981D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.319365D+02 0.473250D+01 0.526561D+01 aniso 0.693864D+01 0.102820D+01 0.114403D+01 xx 0.320446D+02 0.474852D+01 0.528344D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.294633D+02 0.436601D+01 0.485784D+01 zx 0.319176D+01 0.472969D+00 0.526249D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.343015D+02 0.508296D+01 0.565556D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.09405014 -0.00000000 -0.00167498 8 2.31443238 0.00000000 -1.48304068 6 4.53481462 0.00000000 -0.00167498 1 6.13531284 0.00000000 -1.29674790 1 4.63899550 1.68533411 1.20544737 1 4.63899550 -1.68533411 1.20544737 1 -1.50644808 -0.00000000 -1.29674790 1 -0.01013074 -1.68533411 1.20544737 1 -0.01013074 1.68533411 1.20544737 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.529074D+00 0.134477D+01 0.448568D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.529074D+00 0.134477D+01 0.448568D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.319365D+02 0.473250D+01 0.526561D+01 aniso 0.693864D+01 0.102820D+01 0.114403D+01 xx 0.365584D+02 0.541740D+01 0.602767D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.294633D+02 0.436601D+01 0.485784D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.297877D+02 0.441408D+01 0.491133D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H6O1\ESSELMAN\30-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C2H6O dimethyl ether\\0,1\C,0.0280105457,0.,0.0411481121\ O,0.066327344,0.,1.4530994853\C,1.3847555988,0.,1.9598753669\H,1.31417 68305,0.,3.047076309\H,1.9381480242,-0.8918404019,1.6360881926\H,1.938 1480242,0.8918404019,1.6360881926\H,-1.0205385886,0.,-0.254709901\H,0. 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WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 2 minutes 11.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.8 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 30 22:43:33 2026.