Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395571/Gau-524292.inp" -scrdir="/scratch/webmo-1704971/395571/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 524293. 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 9-Aug-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; -------------------- C4H10O diethyl ether -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 5 A7 6 D6 0 H 4 B9 5 A8 6 D7 0 H 2 B10 1 A9 3 D8 0 H 2 B11 1 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.54 B2 1.5 B3 1.5 B4 1.54 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 D1 180. D2 180. D3 -180. D4 -60. D5 60. D6 60. D7 -60. D8 120. D9 -120. D10 -180. D11 -60. D12 60. 13 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,13) 1.09 estimate D2E/DX2 ! ! R3 R(1,14) 1.09 estimate D2E/DX2 ! ! R4 R(1,15) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(2,11) 1.09 estimate D2E/DX2 ! ! R7 R(2,12) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.5 estimate D2E/DX2 ! ! R9 R(4,5) 1.54 estimate D2E/DX2 ! ! R10 R(4,9) 1.09 estimate D2E/DX2 ! ! R11 R(4,10) 1.09 estimate D2E/DX2 ! ! R12 R(5,6) 1.09 estimate D2E/DX2 ! ! R13 R(5,7) 1.09 estimate D2E/DX2 ! ! R14 R(5,8) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A4 A(13,1,14) 109.4712 estimate D2E/DX2 ! ! A5 A(13,1,15) 109.4712 estimate D2E/DX2 ! ! A6 A(14,1,15) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,11) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,11) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,12) 109.4712 estimate D2E/DX2 ! ! A12 A(11,2,12) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A15 A(3,4,9) 109.4712 estimate D2E/DX2 ! ! A16 A(3,4,10) 109.4712 estimate D2E/DX2 ! ! A17 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A18 A(5,4,10) 109.4712 estimate D2E/DX2 ! ! A19 A(9,4,10) 109.4712 estimate D2E/DX2 ! ! A20 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A21 A(4,5,7) 109.4712 estimate D2E/DX2 ! ! A22 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A23 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A24 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A25 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(13,1,2,11) -60.0 estimate D2E/DX2 ! ! D3 D(13,1,2,12) 60.0 estimate D2E/DX2 ! ! D4 D(14,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(14,1,2,11) 60.0 estimate D2E/DX2 ! ! D6 D(14,1,2,12) 180.0 estimate D2E/DX2 ! ! D7 D(15,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(15,1,2,11) 180.0 estimate D2E/DX2 ! ! D9 D(15,1,2,12) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(11,2,3,4) 60.0 estimate D2E/DX2 ! ! D12 D(12,2,3,4) -60.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D14 D(2,3,4,9) -60.0 estimate D2E/DX2 ! ! D15 D(2,3,4,10) 60.0 estimate D2E/DX2 ! ! D16 D(3,4,5,6) -180.0 estimate D2E/DX2 ! ! D17 D(3,4,5,7) -60.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 60.0 estimate D2E/DX2 ! ! D19 D(9,4,5,6) 60.0 estimate D2E/DX2 ! ! D20 D(9,4,5,7) -180.0 estimate D2E/DX2 ! ! D21 D(9,4,5,8) -60.0 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -60.0 estimate D2E/DX2 ! ! D23 D(10,4,5,7) 60.0 estimate D2E/DX2 ! ! D24 D(10,4,5,8) 180.0 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= 73 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 6 0 0.000000 0.000000 1.540000 3 8 0 1.414214 0.000000 2.040000 4 6 0 1.414214 0.000000 3.540000 5 6 0 2.866139 0.000000 4.053333 6 1 0 2.866139 0.000000 5.143333 7 1 0 3.379970 -0.889981 3.690000 8 1 0 3.379970 0.889981 3.690000 9 1 0 0.900383 0.889981 3.903333 10 1 0 0.900383 -0.889981 3.903333 11 1 0 -0.513831 0.889981 1.903333 12 1 0 -0.513831 -0.889981 1.903333 13 1 0 -1.027662 0.000000 -0.363333 14 1 0 0.513831 0.889981 -0.363333 15 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 O 2.482257 1.500000 0.000000 4 C 3.812034 2.449490 1.500000 0.000000 5 C 4.964299 3.812034 2.482257 1.540000 0.000000 6 H 5.888008 4.604212 3.426188 2.163046 1.090000 7 H 5.082555 4.103507 2.716389 2.163046 1.090000 8 H 5.082555 4.103507 2.716389 2.163046 1.090000 9 H 4.103507 2.681063 2.127933 1.090000 2.163046 10 H 4.103507 2.681063 2.127933 1.090000 2.163046 11 H 2.163046 1.090000 2.127933 2.681063 4.103507 12 H 2.163046 1.090000 2.127933 2.681063 4.103507 13 H 1.090000 2.163046 3.426188 4.604212 5.888008 14 H 1.090000 2.163046 2.716389 4.103507 5.082555 15 H 1.090000 2.163046 2.716389 4.103507 5.082555 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 1.779963 1.779963 0.000000 9 H 2.488748 3.059760 2.488748 0.000000 10 H 2.488748 2.488748 3.059760 1.779963 0.000000 11 H 4.765907 4.639195 4.284141 2.449490 3.027915 12 H 4.765907 4.284141 4.639195 3.027915 2.449490 13 H 6.744262 6.053825 6.053825 4.765907 4.765907 14 H 6.053825 5.273759 4.964299 4.284141 4.639195 15 H 6.053825 4.964299 5.273759 4.639195 4.284141 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 H 2.488748 2.488748 0.000000 14 H 2.488748 3.059760 1.779963 0.000000 15 H 3.059760 2.488748 1.779963 1.779963 0.000000 Stoichiometry C4H10O Framework group C2V[C2(O),SGV(C4H2),X(H8)] Deg. of freedom 12 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 2.482150 0.373078 2 6 0 -0.000000 1.224745 -0.516041 3 8 0 -0.000000 0.000000 0.349984 4 6 0 -0.000000 -1.224745 -0.516041 5 6 0 -0.000000 -2.482150 0.373078 6 1 0 0.000000 -3.372131 -0.256234 7 1 0 0.889981 -2.482150 1.002390 8 1 0 -0.889981 -2.482150 1.002390 9 1 0 -0.889981 -1.224745 -1.145353 10 1 0 0.889981 -1.224745 -1.145353 11 1 0 -0.889981 1.224745 -1.145353 12 1 0 0.889981 1.224745 -1.145353 13 1 0 0.000000 3.372131 -0.256234 14 1 0 -0.889981 2.482150 1.002390 15 1 0 0.889981 2.482150 1.002390 --------------------------------------------------------------------- Rotational constants (GHZ): 18.3555716 2.0707479 1.9526517 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 74 symmetry adapted cartesian basis functions of A1 symmetry. There are 31 symmetry adapted cartesian basis functions of A2 symmetry. There are 35 symmetry adapted cartesian basis functions of B1 symmetry. There are 65 symmetry adapted cartesian basis functions of B2 symmetry. There are 68 symmetry adapted basis functions of A1 symmetry. There are 31 symmetry adapted basis functions of A2 symmetry. There are 35 symmetry adapted basis functions of B1 symmetry. There are 61 symmetry adapted basis functions of B2 symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 184.8266774578 Hartrees. NAtoms= 15 NActive= 15 NUniq= 6 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= 195 RedAO= T EigKep= 4.77D-05 NBF= 68 31 35 61 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 68 31 35 61 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) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) Virtual (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A2) (A1) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (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=228855586. 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) = -233.734484100 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0056 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.12170 -10.21667 -10.21666 -10.16150 -10.16150 Alpha occ. eigenvalues -- -0.99182 -0.76770 -0.72972 -0.61521 -0.60640 Alpha occ. eigenvalues -- -0.48105 -0.47878 -0.44728 -0.41848 -0.40244 Alpha occ. eigenvalues -- -0.37690 -0.37588 -0.35242 -0.35088 -0.32083 Alpha occ. eigenvalues -- -0.26080 Alpha virt. eigenvalues -- 0.00722 0.01824 0.02609 0.03610 0.04820 Alpha virt. eigenvalues -- 0.05115 0.06016 0.06723 0.08223 0.08270 Alpha virt. eigenvalues -- 0.08536 0.10059 0.11271 0.11472 0.14297 Alpha virt. eigenvalues -- 0.15345 0.16505 0.17107 0.17537 0.18950 Alpha virt. eigenvalues -- 0.19411 0.20020 0.20737 0.20902 0.21525 Alpha virt. eigenvalues -- 0.21996 0.23414 0.25217 0.25694 0.27972 Alpha virt. eigenvalues -- 0.29026 0.30515 0.35245 0.36153 0.39312 Alpha virt. eigenvalues -- 0.40330 0.43220 0.44778 0.47226 0.48218 Alpha virt. eigenvalues -- 0.48880 0.50556 0.51175 0.54197 0.57329 Alpha virt. eigenvalues -- 0.57462 0.58783 0.58870 0.59372 0.61746 Alpha virt. eigenvalues -- 0.63380 0.63490 0.63904 0.64731 0.69267 Alpha virt. eigenvalues -- 0.71349 0.72752 0.73173 0.75159 0.80800 Alpha virt. eigenvalues -- 0.85775 0.88275 0.89562 0.91173 0.93797 Alpha virt. eigenvalues -- 0.95319 0.99052 0.99772 1.01902 1.07367 Alpha virt. eigenvalues -- 1.13441 1.15054 1.16523 1.17386 1.20309 Alpha virt. eigenvalues -- 1.20484 1.23222 1.23755 1.28015 1.31110 Alpha virt. eigenvalues -- 1.32231 1.42334 1.45176 1.45582 1.48720 Alpha virt. eigenvalues -- 1.50897 1.58237 1.58536 1.70415 1.71686 Alpha virt. eigenvalues -- 1.73890 1.74813 1.78384 1.79841 1.80159 Alpha virt. eigenvalues -- 1.89961 1.91514 1.98444 2.02689 2.15041 Alpha virt. eigenvalues -- 2.15121 2.15146 2.17681 2.20343 2.20704 Alpha virt. eigenvalues -- 2.21162 2.21165 2.27551 2.30280 2.34669 Alpha virt. eigenvalues -- 2.35019 2.36234 2.38720 2.42589 2.43828 Alpha virt. eigenvalues -- 2.44489 2.44535 2.46430 2.51401 2.66407 Alpha virt. eigenvalues -- 2.67077 2.68648 2.68981 2.72524 2.77452 Alpha virt. eigenvalues -- 2.79393 2.79642 2.82501 2.83205 3.11478 Alpha virt. eigenvalues -- 3.14673 3.15161 3.20283 3.24370 3.25572 Alpha virt. eigenvalues -- 3.29383 3.31937 3.34771 3.35221 3.40175 Alpha virt. eigenvalues -- 3.40296 3.43345 3.43462 3.45705 3.48318 Alpha virt. eigenvalues -- 3.52636 3.54098 3.57641 3.62292 3.64665 Alpha virt. eigenvalues -- 3.74490 3.93901 4.08725 4.20191 4.20529 Alpha virt. eigenvalues -- 4.23320 4.25040 4.25364 4.26977 4.40961 Alpha virt. eigenvalues -- 4.42409 5.04217 5.27916 5.55386 7.01550 Alpha virt. eigenvalues -- 7.03487 7.05211 7.26972 7.50745 23.85172 Alpha virt. eigenvalues -- 23.90730 23.99673 24.06288 49.98397 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.109431 0.245437 -0.062885 0.012179 -0.014155 -0.000038 2 C 0.245437 4.889014 0.192110 -0.145709 0.012179 0.000264 3 O -0.062885 0.192110 8.319594 0.192110 -0.062885 0.008656 4 C 0.012179 -0.145709 0.192110 4.889014 0.245437 -0.037518 5 C -0.014155 0.012179 -0.062885 0.245437 5.109431 0.404726 6 H -0.000038 0.000264 0.008656 -0.037518 0.404726 0.571413 7 H 0.000154 -0.001167 -0.001889 -0.044159 0.421547 -0.028644 8 H 0.000154 -0.001167 -0.001889 -0.044159 0.421547 -0.028644 9 H 0.000664 -0.007464 -0.043376 0.419628 -0.037138 -0.003592 10 H 0.000664 -0.007464 -0.043376 0.419628 -0.037138 -0.003592 11 H -0.037138 0.419628 -0.043376 -0.007464 0.000664 0.000022 12 H -0.037138 0.419628 -0.043376 -0.007464 0.000664 0.000022 13 H 0.404726 -0.037518 0.008656 0.000264 -0.000038 -0.000001 14 H 0.421547 -0.044159 -0.001889 -0.001167 0.000154 0.000001 15 H 0.421547 -0.044159 -0.001889 -0.001167 0.000154 0.000001 7 8 9 10 11 12 1 C 0.000154 0.000154 0.000664 0.000664 -0.037138 -0.037138 2 C -0.001167 -0.001167 -0.007464 -0.007464 0.419628 0.419628 3 O -0.001889 -0.001889 -0.043376 -0.043376 -0.043376 -0.043376 4 C -0.044159 -0.044159 0.419628 0.419628 -0.007464 -0.007464 5 C 0.421547 0.421547 -0.037138 -0.037138 0.000664 0.000664 6 H -0.028644 -0.028644 -0.003592 -0.003592 0.000022 0.000022 7 H 0.560041 -0.028844 0.008066 -0.008380 0.000041 -0.000079 8 H -0.028844 0.560041 -0.008380 0.008066 -0.000079 0.000041 9 H 0.008066 -0.008380 0.624654 -0.058631 0.010536 -0.004047 10 H -0.008380 0.008066 -0.058631 0.624654 -0.004047 0.010536 11 H 0.000041 -0.000079 0.010536 -0.004047 0.624654 -0.058631 12 H -0.000079 0.000041 -0.004047 0.010536 -0.058631 0.624654 13 H 0.000001 0.000001 0.000022 0.000022 -0.003592 -0.003592 14 H 0.000002 -0.000005 -0.000079 0.000041 -0.008380 0.008066 15 H -0.000005 0.000002 0.000041 -0.000079 0.008066 -0.008380 13 14 15 1 C 0.404726 0.421547 0.421547 2 C -0.037518 -0.044159 -0.044159 3 O 0.008656 -0.001889 -0.001889 4 C 0.000264 -0.001167 -0.001167 5 C -0.000038 0.000154 0.000154 6 H -0.000001 0.000001 0.000001 7 H 0.000001 0.000002 -0.000005 8 H 0.000001 -0.000005 0.000002 9 H 0.000022 -0.000079 0.000041 10 H 0.000022 0.000041 -0.000079 11 H -0.003592 -0.008380 0.008066 12 H -0.003592 0.008066 -0.008380 13 H 0.571413 -0.028644 -0.028644 14 H -0.028644 0.560041 -0.028844 15 H -0.028644 -0.028844 0.560041 Mulliken charges: 1 1 C -0.465152 2 C 0.110549 3 O -0.414297 4 C 0.110549 5 C -0.465152 6 H 0.116925 7 H 0.123316 8 H 0.123316 9 H 0.099097 10 H 0.099097 11 H 0.099097 12 H 0.099097 13 H 0.116925 14 H 0.123316 15 H 0.123316 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.101594 2 C 0.308743 3 O -0.414297 4 C 0.308743 5 C -0.101594 Electronic spatial extent (au): = 668.6704 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -1.5005 Tot= 1.5005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1833 YY= -30.3257 ZZ= -34.2223 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6062 YY= 2.2514 ZZ= -1.6452 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 0.7924 XYY= 0.0000 XXY= -0.0000 XXZ= 0.2577 XZZ= 0.0000 YZZ= -0.0000 YYZ= -1.8015 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.3403 YYYY= -757.3865 ZZZZ= -114.4556 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -137.4717 XXZZ= -26.5193 YYZZ= -144.2974 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.848266774578D+02 E-N=-9.140607718782D+02 KE= 2.324400098382D+02 Symmetry A1 KE= 1.418148201405D+02 Symmetry A2 KE= 4.159162692378D+00 Symmetry B1 KE= 8.596283834368D+00 Symmetry B2 KE= 7.786974317091D+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 0.007040232 0.000000000 0.017340928 2 6 0.029731954 -0.000000000 -0.006659630 3 8 -0.035086541 0.000000000 0.024809931 4 6 0.016189411 -0.000000000 -0.025811679 5 6 -0.014002440 -0.000000000 -0.012417903 6 1 0.000579567 0.000000000 0.001187004 7 1 0.002268980 0.000329298 0.000887004 8 1 0.002268980 -0.000329298 0.000887004 9 1 -0.004018012 0.002002663 -0.001490429 10 1 -0.004018012 -0.002002663 -0.001490429 11 1 0.000065853 0.002002663 0.004285028 12 1 0.000065853 -0.002002663 0.004285028 13 1 -0.000925929 -0.000000000 -0.000942089 14 1 -0.000079948 -0.000329298 -0.002434883 15 1 -0.000079948 0.000329298 -0.002434883 ------------------------------------------------------------------- Cartesian Forces: Max 0.035086541 RMS 0.010023298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038249429 RMS 0.007464503 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00369 0.00369 0.05007 Eigenvalues --- 0.05007 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.05774 0.05774 0.10955 0.10955 0.13589 Eigenvalues --- 0.13589 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22065 0.22065 0.25000 Eigenvalues --- 0.28519 0.28519 0.32377 0.32377 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 RFO step: Lambda=-1.14735536D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07342733 RMS(Int)= 0.00065144 Iteration 2 RMS(Cart)= 0.00084518 RMS(Int)= 0.00028837 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00028837 ClnCor: largest displacement from symmetrization is 5.45D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01153 0.00000 -0.03886 -0.03886 2.87132 R2 2.05980 0.00119 0.00000 0.00330 0.00330 2.06310 R3 2.05980 0.00051 0.00000 0.00140 0.00140 2.06121 R4 2.05980 0.00051 0.00000 0.00140 0.00140 2.06121 R5 2.83459 -0.03825 0.00000 -0.11409 -0.11409 2.72050 R6 2.05980 0.00303 0.00000 0.00843 0.00843 2.06823 R7 2.05980 0.00303 0.00000 0.00843 0.00843 2.06823 R8 2.83459 -0.03825 0.00000 -0.11409 -0.11409 2.72050 R9 2.91018 -0.01153 0.00000 -0.03886 -0.03886 2.87132 R10 2.05980 0.00303 0.00000 0.00843 0.00843 2.06823 R11 2.05980 0.00303 0.00000 0.00843 0.00843 2.06823 R12 2.05980 0.00119 0.00000 0.00330 0.00330 2.06310 R13 2.05980 0.00051 0.00000 0.00140 0.00140 2.06121 R14 2.05980 0.00051 0.00000 0.00140 0.00140 2.06121 A1 1.91063 -0.00030 0.00000 -0.00306 -0.00304 1.90759 A2 1.91063 0.00293 0.00000 0.01771 0.01760 1.92823 A3 1.91063 0.00293 0.00000 0.01771 0.01760 1.92823 A4 1.91063 -0.00150 0.00000 -0.01002 -0.01000 1.90063 A5 1.91063 -0.00150 0.00000 -0.01002 -0.01000 1.90063 A6 1.91063 -0.00256 0.00000 -0.01232 -0.01254 1.89809 A7 1.91063 -0.00644 0.00000 -0.03003 -0.02978 1.88085 A8 1.91063 0.00456 0.00000 0.03152 0.03102 1.94166 A9 1.91063 0.00456 0.00000 0.03152 0.03102 1.94166 A10 1.91063 -0.00025 0.00000 -0.01444 -0.01414 1.89650 A11 1.91063 -0.00025 0.00000 -0.01444 -0.01414 1.89650 A12 1.91063 -0.00218 0.00000 -0.00412 -0.00512 1.90551 A13 1.91063 0.00320 0.00000 0.01223 0.01223 1.92287 A14 1.91063 -0.00644 0.00000 -0.03003 -0.02978 1.88085 A15 1.91063 -0.00025 0.00000 -0.01444 -0.01414 1.89650 A16 1.91063 -0.00025 0.00000 -0.01444 -0.01414 1.89650 A17 1.91063 0.00456 0.00000 0.03152 0.03102 1.94166 A18 1.91063 0.00456 0.00000 0.03152 0.03102 1.94166 A19 1.91063 -0.00218 0.00000 -0.00412 -0.00512 1.90551 A20 1.91063 -0.00030 0.00000 -0.00306 -0.00304 1.90759 A21 1.91063 0.00293 0.00000 0.01771 0.01760 1.92823 A22 1.91063 0.00293 0.00000 0.01771 0.01760 1.92823 A23 1.91063 -0.00150 0.00000 -0.01002 -0.01000 1.90063 A24 1.91063 -0.00150 0.00000 -0.01002 -0.01000 1.90063 A25 1.91063 -0.00256 0.00000 -0.01232 -0.01254 1.89809 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00146 0.00000 -0.01678 -0.01713 -1.06433 D3 1.04720 0.00146 0.00000 0.01678 0.01713 1.06433 D4 -1.04720 -0.00023 0.00000 -0.00330 -0.00336 -1.05056 D5 1.04720 -0.00169 0.00000 -0.02008 -0.02050 1.02670 D6 -3.14159 0.00123 0.00000 0.01348 0.01377 -3.12782 D7 1.04720 0.00023 0.00000 0.00330 0.00336 1.05056 D8 3.14159 -0.00123 0.00000 -0.01348 -0.01377 3.12782 D9 -1.04720 0.00169 0.00000 0.02008 0.02050 -1.02670 D10 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D11 1.04720 -0.00149 0.00000 -0.01136 -0.01146 1.03574 D12 -1.04720 0.00149 0.00000 0.01136 0.01146 -1.03574 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -1.04720 0.00149 0.00000 0.01136 0.01146 -1.03574 D15 1.04720 -0.00149 0.00000 -0.01136 -0.01146 1.03574 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 -1.04720 -0.00023 0.00000 -0.00330 -0.00336 -1.05056 D18 1.04720 0.00023 0.00000 0.00330 0.00336 1.05056 D19 1.04720 0.00146 0.00000 0.01678 0.01713 1.06433 D20 -3.14159 0.00123 0.00000 0.01348 0.01377 -3.12782 D21 -1.04720 0.00169 0.00000 0.02008 0.02050 -1.02670 D22 -1.04720 -0.00146 0.00000 -0.01678 -0.01713 -1.06433 D23 1.04720 -0.00169 0.00000 -0.02008 -0.02050 1.02670 D24 3.14159 -0.00123 0.00000 -0.01348 -0.01377 3.12782 Item Value Threshold Converged? Maximum Force 0.038249 0.000450 NO RMS Force 0.007465 0.000300 NO Maximum Displacement 0.172233 0.001800 NO RMS Displacement 0.073806 0.001200 NO Predicted change in Energy=-5.992432D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064986 -0.000000 0.068327 2 6 0 0.010457 0.000000 1.586783 3 8 0 1.364787 0.000000 2.074950 4 6 0 1.373592 0.000000 3.514547 5 6 0 2.823382 0.000000 3.969288 6 1 0 2.859245 0.000000 5.060446 7 1 0 3.339527 -0.886621 3.598858 8 1 0 3.339527 0.886621 3.598858 9 1 0 0.847029 0.892003 3.867972 10 1 0 0.847029 -0.892003 3.867972 11 1 0 -0.498277 0.892003 1.965423 12 1 0 -0.498277 -0.892003 1.965423 13 1 0 -0.951813 -0.000000 -0.329204 14 1 0 0.586279 0.886621 -0.294822 15 1 0 0.586279 -0.886621 -0.294822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519435 0.000000 3 O 2.390820 1.439624 0.000000 4 C 3.686310 2.361020 1.439624 0.000000 5 C 4.777683 3.686310 2.390820 1.519435 0.000000 6 H 5.720938 4.492430 3.338651 2.144054 1.091747 7 H 4.896260 3.989643 2.647261 2.158265 1.090743 8 H 4.896260 3.989643 2.647261 2.158265 1.090743 9 H 3.980523 2.588310 2.068496 1.094462 2.170693 10 H 3.980523 2.588310 2.068496 1.094462 2.170693 11 H 2.170693 1.094462 2.068496 2.588310 3.980523 12 H 2.170693 1.094462 2.068496 2.588310 3.980523 13 H 1.091747 2.144054 3.338651 4.492430 5.720938 14 H 1.090743 2.158265 2.647261 3.989643 4.896260 15 H 1.090743 2.158265 2.647261 3.989643 4.896260 6 7 8 9 10 6 H 0.000000 7 H 1.775671 0.000000 8 H 1.775671 1.773243 0.000000 9 H 2.503333 3.073837 2.506990 0.000000 10 H 2.503333 2.506990 3.073837 1.784007 0.000000 11 H 4.652718 4.534353 4.170956 2.330138 2.934659 12 H 4.652718 4.170956 4.534353 2.934659 2.330138 13 H 6.600945 5.884842 5.884842 4.652718 4.652718 14 H 5.884842 5.087780 4.768765 4.170956 4.534353 15 H 5.884842 4.768765 5.087780 4.534353 4.170956 11 12 13 14 15 11 H 0.000000 12 H 1.784007 0.000000 13 H 2.503333 2.503333 0.000000 14 H 2.506990 3.073837 1.775671 0.000000 15 H 3.073837 2.506990 1.775671 1.773243 0.000000 Stoichiometry C4H10O Framework group C2V[C2(O),SGV(C4H2),X(H8)] Deg. of freedom 12 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 2.388841 0.397937 2 6 0 0.000000 1.180510 -0.523267 3 8 0 -0.000000 -0.000000 0.300696 4 6 0 -0.000000 -1.180510 -0.523267 5 6 0 -0.000000 -2.388841 0.397937 6 1 0 -0.000000 -3.300473 -0.202762 7 1 0 0.886621 -2.384383 1.033235 8 1 0 -0.886621 -2.384383 1.033235 9 1 0 -0.892003 -1.165069 -1.157254 10 1 0 0.892003 -1.165069 -1.157254 11 1 0 -0.892003 1.165069 -1.157254 12 1 0 0.892003 1.165069 -1.157254 13 1 0 0.000000 3.300473 -0.202762 14 1 0 -0.886621 2.384383 1.033235 15 1 0 0.886621 2.384383 1.033235 --------------------------------------------------------------------- Rotational constants (GHZ): 18.0690045 2.2250809 2.0853735 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 74 symmetry adapted cartesian basis functions of A1 symmetry. There are 31 symmetry adapted cartesian basis functions of A2 symmetry. There are 35 symmetry adapted cartesian basis functions of B1 symmetry. There are 65 symmetry adapted cartesian basis functions of B2 symmetry. There are 68 symmetry adapted basis functions of A1 symmetry. There are 31 symmetry adapted basis functions of A2 symmetry. There are 35 symmetry adapted basis functions of B1 symmetry. There are 61 symmetry adapted basis functions of B2 symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.1564740744 Hartrees. NAtoms= 15 NActive= 15 NUniq= 6 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= 195 RedAO= T EigKep= 4.32D-05 NBF= 68 31 35 61 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 68 31 35 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395571/Gau-524293.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) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B2) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (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=228855586. 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) = -233.741097641 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0046 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 -0.003344952 0.000000000 0.004311436 2 6 0.017647338 -0.000000000 -0.004902540 3 8 -0.013263454 0.000000000 0.009378678 4 6 0.010504605 -0.000000000 -0.015003890 5 6 -0.005179845 0.000000000 0.001716505 6 1 0.002042768 0.000000000 0.000772179 7 1 0.000357527 -0.000039370 0.000172601 8 1 0.000357527 0.000039370 0.000172601 9 1 -0.001362519 0.000638121 0.002839351 10 1 -0.001362519 -0.000638121 0.002839351 11 1 -0.003131138 0.000638121 0.000338145 12 1 -0.003131138 -0.000638121 0.000338145 13 1 -0.000047094 -0.000000000 -0.002183333 14 1 -0.000043554 0.000039370 -0.000394614 15 1 -0.000043554 -0.000039370 -0.000394614 ------------------------------------------------------------------- Cartesian Forces: Max 0.017647338 RMS 0.004820874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011990815 RMS 0.002239340 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.61D-03 DEPred=-5.99D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 5.0454D-01 6.1592D-01 Trust test= 1.10D+00 RLast= 2.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00369 0.00369 0.05140 Eigenvalues --- 0.05140 0.05522 0.05540 0.05542 0.05669 Eigenvalues --- 0.05669 0.05866 0.10988 0.11301 0.13478 Eigenvalues --- 0.13478 0.15308 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16240 0.20843 0.21996 0.22622 Eigenvalues --- 0.28519 0.28841 0.32314 0.32377 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.35516 RFO step: Lambda=-1.82799088D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.10736. Iteration 1 RMS(Cart)= 0.02554918 RMS(Int)= 0.00041580 Iteration 2 RMS(Cart)= 0.00077924 RMS(Int)= 0.00011545 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00011545 ClnCor: largest displacement from symmetrization is 1.77D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87132 -0.00146 -0.00417 -0.00732 -0.01149 2.85983 R2 2.06310 0.00084 0.00035 0.00280 0.00316 2.06626 R3 2.06121 0.00014 0.00015 0.00052 0.00067 2.06187 R4 2.06121 0.00014 0.00015 0.00052 0.00067 2.06187 R5 2.72050 -0.00646 -0.01225 -0.02713 -0.03938 2.68112 R6 2.06823 0.00209 0.00091 0.00700 0.00791 2.07614 R7 2.06823 0.00209 0.00091 0.00700 0.00791 2.07614 R8 2.72050 -0.00646 -0.01225 -0.02713 -0.03938 2.68112 R9 2.87132 -0.00146 -0.00417 -0.00732 -0.01149 2.85983 R10 2.06823 0.00209 0.00091 0.00700 0.00791 2.07614 R11 2.06823 0.00209 0.00091 0.00700 0.00791 2.07614 R12 2.06310 0.00084 0.00035 0.00280 0.00316 2.06626 R13 2.06121 0.00014 0.00015 0.00052 0.00067 2.06187 R14 2.06121 0.00014 0.00015 0.00052 0.00067 2.06187 A1 1.90759 0.00286 -0.00033 0.02139 0.02100 1.92860 A2 1.92823 -0.00004 0.00189 -0.00075 0.00110 1.92933 A3 1.92823 -0.00004 0.00189 -0.00075 0.00110 1.92933 A4 1.90063 -0.00127 -0.00107 -0.00707 -0.00820 1.89243 A5 1.90063 -0.00127 -0.00107 -0.00707 -0.00820 1.89243 A6 1.89809 -0.00031 -0.00135 -0.00611 -0.00748 1.89061 A7 1.88085 0.00275 -0.00320 0.02013 0.01689 1.89775 A8 1.94166 -0.00121 0.00333 -0.01098 -0.00793 1.93373 A9 1.94166 -0.00121 0.00333 -0.01098 -0.00793 1.93373 A10 1.89650 0.00022 -0.00152 0.01440 0.01292 1.90942 A11 1.89650 0.00022 -0.00152 0.01440 0.01292 1.90942 A12 1.90551 -0.00067 -0.00055 -0.02501 -0.02590 1.87961 A13 1.92287 0.01199 0.00131 0.05313 0.05445 1.97731 A14 1.88085 0.00275 -0.00320 0.02013 0.01689 1.89775 A15 1.89650 0.00022 -0.00152 0.01440 0.01292 1.90942 A16 1.89650 0.00022 -0.00152 0.01440 0.01292 1.90942 A17 1.94166 -0.00121 0.00333 -0.01098 -0.00793 1.93373 A18 1.94166 -0.00121 0.00333 -0.01098 -0.00793 1.93373 A19 1.90551 -0.00067 -0.00055 -0.02501 -0.02590 1.87961 A20 1.90759 0.00286 -0.00033 0.02139 0.02100 1.92860 A21 1.92823 -0.00004 0.00189 -0.00075 0.00110 1.92933 A22 1.92823 -0.00004 0.00189 -0.00075 0.00110 1.92933 A23 1.90063 -0.00127 -0.00107 -0.00707 -0.00820 1.89243 A24 1.90063 -0.00127 -0.00107 -0.00707 -0.00820 1.89243 A25 1.89809 -0.00031 -0.00135 -0.00611 -0.00748 1.89061 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.06433 0.00128 -0.00184 0.02372 0.02176 -1.04258 D3 1.06433 -0.00128 0.00184 -0.02372 -0.02176 1.04258 D4 -1.05056 0.00022 -0.00036 0.00431 0.00396 -1.04660 D5 1.02670 0.00149 -0.00220 0.02803 0.02572 1.05242 D6 -3.12782 -0.00106 0.00148 -0.01941 -0.01779 3.13757 D7 1.05056 -0.00022 0.00036 -0.00431 -0.00396 1.04660 D8 3.12782 0.00106 -0.00148 0.01941 0.01779 -3.13757 D9 -1.02670 -0.00149 0.00220 -0.02803 -0.02572 -1.05242 D10 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D11 1.03574 -0.00028 -0.00123 -0.00679 -0.00815 1.02759 D12 -1.03574 0.00028 0.00123 0.00679 0.00815 -1.02759 D13 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D14 -1.03574 0.00028 0.00123 0.00679 0.00815 -1.02759 D15 1.03574 -0.00028 -0.00123 -0.00679 -0.00815 1.02759 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.05056 0.00022 -0.00036 0.00431 0.00396 -1.04660 D18 1.05056 -0.00022 0.00036 -0.00431 -0.00396 1.04660 D19 1.06433 -0.00128 0.00184 -0.02372 -0.02176 1.04258 D20 -3.12782 -0.00106 0.00148 -0.01941 -0.01779 3.13757 D21 -1.02670 -0.00149 0.00220 -0.02803 -0.02572 -1.05242 D22 -1.06433 0.00128 -0.00184 0.02372 0.02176 -1.04258 D23 1.02670 0.00149 -0.00220 0.02803 0.02572 1.05242 D24 3.12782 0.00106 -0.00148 0.01941 0.01779 -3.13757 Item Value Threshold Converged? Maximum Force 0.011991 0.000450 NO RMS Force 0.002239 0.000300 NO Maximum Displacement 0.071743 0.001800 NO RMS Displacement 0.025544 0.001200 NO Predicted change in Energy=-1.001495D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075616 -0.000000 0.072802 2 6 0 0.005684 0.000000 1.584541 3 8 0 1.326823 0.000000 2.101795 4 6 0 1.374115 0.000000 3.519794 5 6 0 2.822706 0.000000 3.957774 6 1 0 2.892845 0.000000 5.048940 7 1 0 3.337192 -0.884525 3.579078 8 1 0 3.337192 0.884525 3.579078 9 1 0 0.850954 0.887096 3.902405 10 1 0 0.850954 -0.887096 3.902405 11 1 0 -0.529432 0.887096 1.950245 12 1 0 -0.529432 -0.887096 1.950245 13 1 0 -0.929766 -0.000000 -0.357047 14 1 0 0.604150 0.884525 -0.286028 15 1 0 0.604150 -0.884525 -0.286028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513355 0.000000 3 O 2.383763 1.418788 0.000000 4 C 3.683457 2.370192 1.418788 0.000000 5 C 4.758100 3.683457 2.383763 1.513355 0.000000 6 H 5.718280 4.509741 3.337378 2.155186 1.093418 7 H 4.869726 3.982400 2.646948 2.153966 1.091096 8 H 4.869726 3.982400 2.646948 2.153966 1.091096 9 H 4.006737 2.621815 2.062907 1.098648 2.162825 10 H 4.006737 2.621815 2.062907 1.098648 2.162825 11 H 2.162825 1.098648 2.062907 2.621815 4.006737 12 H 2.162825 1.098648 2.062907 2.621815 4.006737 13 H 1.093418 2.155186 3.337378 4.509741 5.718280 14 H 1.091096 2.153966 2.646948 3.982400 4.869726 15 H 1.091096 2.153966 2.646948 3.982400 4.869726 6 7 8 9 10 6 H 0.000000 7 H 1.772096 0.000000 8 H 1.772096 1.769050 0.000000 9 H 2.504157 3.069945 2.507176 0.000000 10 H 2.504157 2.507176 3.069945 1.774191 0.000000 11 H 4.701152 4.554395 4.195698 2.390898 2.977272 12 H 4.701152 4.195698 4.554395 2.977272 2.390898 13 H 6.620955 5.872171 5.872171 4.701152 4.701152 14 H 5.872171 5.053524 4.733768 4.195698 4.554395 15 H 5.872171 4.733768 5.053524 4.554395 4.195698 11 12 13 14 15 11 H 0.000000 12 H 1.774191 0.000000 13 H 2.504157 2.504157 0.000000 14 H 2.507176 3.069945 1.772096 0.000000 15 H 3.069945 2.507176 1.772096 1.769050 0.000000 Stoichiometry C4H10O Framework group C2V[C2(O),SGV(C4H2),X(H8)] Deg. of freedom 12 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 2.379050 0.410950 2 6 0 0.000000 1.185096 -0.518952 3 8 0 0.000000 0.000000 0.261116 4 6 0 -0.000000 -1.185096 -0.518952 5 6 0 -0.000000 -2.379050 0.410950 6 1 0 -0.000000 -3.310478 -0.161767 7 1 0 0.884525 -2.366884 1.049666 8 1 0 -0.884525 -2.366884 1.049666 9 1 0 -0.887096 -1.195449 -1.167012 10 1 0 0.887096 -1.195449 -1.167012 11 1 0 -0.887096 1.195449 -1.167012 12 1 0 0.887096 1.195449 -1.167012 13 1 0 0.000000 3.310478 -0.161767 14 1 0 -0.884525 2.366884 1.049666 15 1 0 0.884525 2.366884 1.049666 --------------------------------------------------------------------- Rotational constants (GHZ): 18.1074788 2.2331725 2.0921249 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 74 symmetry adapted cartesian basis functions of A1 symmetry. There are 31 symmetry adapted cartesian basis functions of A2 symmetry. There are 35 symmetry adapted cartesian basis functions of B1 symmetry. There are 65 symmetry adapted cartesian basis functions of B2 symmetry. There are 68 symmetry adapted basis functions of A1 symmetry. There are 31 symmetry adapted basis functions of A2 symmetry. There are 35 symmetry adapted basis functions of B1 symmetry. There are 61 symmetry adapted basis functions of B2 symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.7325206223 Hartrees. NAtoms= 15 NActive= 15 NUniq= 6 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= 195 RedAO= T EigKep= 4.19D-05 NBF= 68 31 35 61 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 68 31 35 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395571/Gau-524293.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) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (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=228855586. 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) = -233.742107392 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0044 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 -0.000711852 -0.000000000 -0.001124227 2 6 0.001586225 0.000000000 0.001252348 3 8 0.001027792 -0.000000000 -0.000726759 4 6 -0.000651984 -0.000000000 -0.001912956 5 6 0.000822647 0.000000000 0.001045882 6 1 -0.000223372 -0.000000000 -0.000510438 7 1 0.000292244 -0.000224294 -0.000055707 8 1 0.000292244 0.000224294 -0.000055707 9 1 -0.000419206 0.000270690 0.001072710 10 1 -0.000419206 -0.000270690 0.001072710 11 1 -0.001151096 0.000270690 0.000037661 12 1 -0.001151096 -0.000270690 0.000037661 13 1 0.000406788 0.000000000 0.000380743 14 1 0.000149935 0.000224294 -0.000256961 15 1 0.000149935 -0.000224294 -0.000256961 ------------------------------------------------------------------- Cartesian Forces: Max 0.001912956 RMS 0.000667828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001255822 RMS 0.000419980 Search for a local minimum. Step number 3 out of a maximum of 73 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= -1.01D-03 DEPred=-1.00D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 8.4853D-01 3.8925D-01 Trust test= 1.01D+00 RLast= 1.30D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00369 0.00369 0.04979 Eigenvalues --- 0.04979 0.05238 0.05524 0.05524 0.05524 Eigenvalues --- 0.05571 0.05614 0.11014 0.11258 0.13573 Eigenvalues --- 0.13573 0.15679 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16411 0.21962 0.22385 0.23611 Eigenvalues --- 0.28519 0.29016 0.32065 0.32377 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34969 0.35834 RFO step: Lambda=-6.55570769D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.02637. Iteration 1 RMS(Cart)= 0.00389420 RMS(Int)= 0.00001342 Iteration 2 RMS(Cart)= 0.00001054 RMS(Int)= 0.00000868 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000868 ClnCor: largest displacement from symmetrization is 1.15D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85983 0.00126 -0.00030 0.00392 0.00362 2.86344 R2 2.06626 -0.00052 0.00008 -0.00151 -0.00142 2.06484 R3 2.06187 0.00034 0.00002 0.00099 0.00100 2.06288 R4 2.06187 0.00034 0.00002 0.00099 0.00100 2.06288 R5 2.68112 0.00065 -0.00104 0.00069 -0.00035 2.68077 R6 2.07614 0.00079 0.00021 0.00227 0.00248 2.07863 R7 2.07614 0.00079 0.00021 0.00227 0.00248 2.07863 R8 2.68112 0.00065 -0.00104 0.00069 -0.00035 2.68077 R9 2.85983 0.00126 -0.00030 0.00392 0.00362 2.86344 R10 2.07614 0.00079 0.00021 0.00227 0.00248 2.07863 R11 2.07614 0.00079 0.00021 0.00227 0.00248 2.07863 R12 2.06626 -0.00052 0.00008 -0.00151 -0.00142 2.06484 R13 2.06187 0.00034 0.00002 0.00099 0.00100 2.06288 R14 2.06187 0.00034 0.00002 0.00099 0.00100 2.06288 A1 1.92860 -0.00037 0.00055 -0.00316 -0.00261 1.92599 A2 1.92933 0.00024 0.00003 0.00202 0.00204 1.93138 A3 1.92933 0.00024 0.00003 0.00202 0.00204 1.93138 A4 1.89243 0.00003 -0.00022 -0.00024 -0.00045 1.89198 A5 1.89243 0.00003 -0.00022 -0.00024 -0.00045 1.89198 A6 1.89061 -0.00017 -0.00020 -0.00043 -0.00063 1.88998 A7 1.89775 -0.00009 0.00045 0.00045 0.00089 1.89864 A8 1.93373 -0.00026 -0.00021 -0.00240 -0.00262 1.93111 A9 1.93373 -0.00026 -0.00021 -0.00240 -0.00262 1.93111 A10 1.90942 0.00047 0.00034 0.00533 0.00567 1.91509 A11 1.90942 0.00047 0.00034 0.00533 0.00567 1.91509 A12 1.87961 -0.00030 -0.00068 -0.00612 -0.00683 1.87278 A13 1.97731 -0.00025 0.00144 -0.00186 -0.00042 1.97689 A14 1.89775 -0.00009 0.00045 0.00045 0.00089 1.89864 A15 1.90942 0.00047 0.00034 0.00533 0.00567 1.91509 A16 1.90942 0.00047 0.00034 0.00533 0.00567 1.91509 A17 1.93373 -0.00026 -0.00021 -0.00240 -0.00262 1.93111 A18 1.93373 -0.00026 -0.00021 -0.00240 -0.00262 1.93111 A19 1.87961 -0.00030 -0.00068 -0.00612 -0.00683 1.87278 A20 1.92860 -0.00037 0.00055 -0.00316 -0.00261 1.92599 A21 1.92933 0.00024 0.00003 0.00202 0.00204 1.93138 A22 1.92933 0.00024 0.00003 0.00202 0.00204 1.93138 A23 1.89243 0.00003 -0.00022 -0.00024 -0.00045 1.89198 A24 1.89243 0.00003 -0.00022 -0.00024 -0.00045 1.89198 A25 1.89061 -0.00017 -0.00020 -0.00043 -0.00063 1.88998 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04258 0.00036 0.00057 0.00539 0.00595 -1.03662 D3 1.04258 -0.00036 -0.00057 -0.00539 -0.00595 1.03662 D4 -1.04660 -0.00005 0.00010 -0.00104 -0.00094 -1.04754 D5 1.05242 0.00031 0.00068 0.00435 0.00501 1.05743 D6 3.13757 -0.00041 -0.00047 -0.00643 -0.00689 3.13068 D7 1.04660 0.00005 -0.00010 0.00104 0.00094 1.04754 D8 -3.13757 0.00041 0.00047 0.00643 0.00689 -3.13068 D9 -1.05242 -0.00031 -0.00068 -0.00435 -0.00501 -1.05743 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.02759 0.00009 -0.00021 -0.00059 -0.00081 1.02678 D12 -1.02759 -0.00009 0.00021 0.00059 0.00081 -1.02678 D13 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D14 -1.02759 -0.00009 0.00021 0.00059 0.00081 -1.02678 D15 1.02759 0.00009 -0.00021 -0.00059 -0.00081 1.02678 D16 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -1.04660 -0.00005 0.00010 -0.00104 -0.00094 -1.04754 D18 1.04660 0.00005 -0.00010 0.00104 0.00094 1.04754 D19 1.04258 -0.00036 -0.00057 -0.00539 -0.00595 1.03662 D20 3.13757 -0.00041 -0.00047 -0.00643 -0.00689 3.13068 D21 -1.05242 -0.00031 -0.00068 -0.00435 -0.00501 -1.05743 D22 -1.04258 0.00036 0.00057 0.00539 0.00595 -1.03662 D23 1.05242 0.00031 0.00068 0.00435 0.00501 1.05743 D24 -3.13757 0.00041 0.00047 0.00643 0.00689 -3.13068 Item Value Threshold Converged? Maximum Force 0.001256 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.010152 0.001800 NO RMS Displacement 0.003896 0.001200 NO Predicted change in Energy=-3.344560D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075276 -0.000000 0.070330 2 6 0 0.006923 0.000000 1.584056 3 8 0 1.327998 0.000000 2.100963 4 6 0 1.374985 0.000000 3.518787 5 6 0 2.824924 0.000000 3.958920 6 1 0 2.890966 0.000000 5.049586 7 1 0 3.341721 -0.884756 3.582384 8 1 0 3.341721 0.884756 3.582384 9 1 0 0.851675 0.885934 3.907611 10 1 0 0.851675 -0.885934 3.907611 11 1 0 -0.534099 0.885934 1.947829 12 1 0 -0.534099 -0.885934 1.947829 13 1 0 -0.931001 -0.000000 -0.355491 14 1 0 0.602542 0.884756 -0.291400 15 1 0 0.602542 -0.884756 -0.291400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515269 0.000000 3 O 2.385956 1.418602 0.000000 4 C 3.685255 2.369552 1.418602 0.000000 5 C 4.762530 3.685255 2.385956 1.515269 0.000000 6 H 5.720237 4.508614 3.337251 2.154425 1.092664 7 H 4.877190 3.987102 2.651882 2.157519 1.091628 8 H 4.877190 3.987102 2.651882 2.157519 1.091628 9 H 4.014025 2.626288 2.067785 1.099961 2.163613 10 H 4.014025 2.626288 2.067785 1.099961 2.163613 11 H 2.163613 1.099961 2.067785 2.626288 4.014025 12 H 2.163613 1.099961 2.067785 2.626288 4.014025 13 H 1.092664 2.154425 3.337251 4.508614 5.720237 14 H 1.091628 2.157519 2.651882 3.987102 4.877190 15 H 1.091628 2.157519 2.651882 3.987102 4.877190 6 7 8 9 10 6 H 0.000000 7 H 1.771625 0.000000 8 H 1.771625 1.769511 0.000000 9 H 2.499539 3.072693 2.511195 0.000000 10 H 2.499539 2.511195 3.072693 1.771868 0.000000 11 H 4.704981 4.563890 4.206394 2.400232 2.983392 12 H 4.704981 4.206394 4.563890 2.983392 2.400232 13 H 6.619841 5.877568 5.877568 4.704981 4.704981 14 H 5.877568 5.063642 4.744397 4.206394 4.563890 15 H 5.877568 4.744397 5.063642 4.563890 4.206394 11 12 13 14 15 11 H 0.000000 12 H 1.771868 0.000000 13 H 2.499539 2.499539 0.000000 14 H 2.511195 3.072693 1.771625 0.000000 15 H 3.072693 2.511195 1.771625 1.769511 0.000000 Stoichiometry C4H10O Framework group C2V[C2(O),SGV(C4H2),X(H8)] Deg. of freedom 12 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 2.381265 0.411279 2 6 0 0.000000 1.184776 -0.518482 3 8 0 -0.000000 -0.000000 0.261736 4 6 0 -0.000000 -1.184776 -0.518482 5 6 0 -0.000000 -2.381265 0.411279 6 1 0 -0.000000 -3.309920 -0.164495 7 1 0 0.884756 -2.372198 1.050635 8 1 0 -0.884756 -2.372198 1.050635 9 1 0 -0.885934 -1.200116 -1.170249 10 1 0 0.885934 -1.200116 -1.170249 11 1 0 -0.885934 1.200116 -1.170249 12 1 0 0.885934 1.200116 -1.170249 13 1 0 0.000000 3.309920 -0.164495 14 1 0 -0.884756 2.372198 1.050635 15 1 0 0.884756 2.372198 1.050635 --------------------------------------------------------------------- Rotational constants (GHZ): 18.0857884 2.2295528 2.0885437 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 74 symmetry adapted cartesian basis functions of A1 symmetry. There are 31 symmetry adapted cartesian basis functions of A2 symmetry. There are 35 symmetry adapted cartesian basis functions of B1 symmetry. There are 65 symmetry adapted cartesian basis functions of B2 symmetry. There are 68 symmetry adapted basis functions of A1 symmetry. There are 31 symmetry adapted basis functions of A2 symmetry. There are 35 symmetry adapted basis functions of B1 symmetry. There are 61 symmetry adapted basis functions of B2 symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.5942187393 Hartrees. NAtoms= 15 NActive= 15 NUniq= 6 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= 195 RedAO= T EigKep= 4.22D-05 NBF= 68 31 35 61 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 68 31 35 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395571/Gau-524293.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) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A2) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=228855586. 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) = -233.742143371 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0045 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 -0.000134896 -0.000000000 -0.000441469 2 6 0.000229157 0.000000000 0.000172648 3 8 -0.000106186 0.000000000 0.000075085 4 6 -0.000086389 -0.000000000 -0.000273601 5 6 0.000371255 0.000000000 0.000274338 6 1 -0.000097618 -0.000000000 -0.000020251 7 1 -0.000039090 0.000002675 -0.000032938 8 1 -0.000039090 -0.000002675 -0.000032938 9 1 -0.000004743 0.000038126 0.000056797 10 1 -0.000004743 -0.000038126 0.000056797 11 1 -0.000055130 0.000038126 -0.000014461 12 1 -0.000055130 -0.000038126 -0.000014461 13 1 -0.000013446 0.000000000 0.000098786 14 1 0.000018025 -0.000002675 0.000047834 15 1 0.000018025 0.000002675 0.000047834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441469 RMS 0.000120822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259990 RMS 0.000079644 Search for a local minimum. Step number 4 out of a maximum of 73 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= -3.60D-05 DEPred=-3.34D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-02 DXNew= 8.4853D-01 8.3843D-02 Trust test= 1.08D+00 RLast= 2.79D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00369 0.00369 0.04960 Eigenvalues --- 0.04960 0.05011 0.05504 0.05533 0.05533 Eigenvalues --- 0.05555 0.05646 0.10992 0.11162 0.13581 Eigenvalues --- 0.13581 0.15821 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16251 0.21950 0.22587 0.23826 Eigenvalues --- 0.27966 0.28519 0.32377 0.32594 0.34787 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35130 0.35517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.10379175D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09770 -0.09770 Iteration 1 RMS(Cart)= 0.00171856 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 ClnCor: largest displacement from symmetrization is 1.44D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86344 0.00024 0.00035 0.00056 0.00092 2.86436 R2 2.06484 -0.00003 -0.00014 0.00003 -0.00011 2.06473 R3 2.06288 -0.00001 0.00010 -0.00010 -0.00001 2.06287 R4 2.06288 -0.00001 0.00010 -0.00010 -0.00001 2.06287 R5 2.68077 0.00003 -0.00003 -0.00007 -0.00011 2.68067 R6 2.07863 0.00005 0.00024 -0.00002 0.00022 2.07885 R7 2.07863 0.00005 0.00024 -0.00002 0.00022 2.07885 R8 2.68077 0.00003 -0.00003 -0.00007 -0.00011 2.68067 R9 2.86344 0.00024 0.00035 0.00056 0.00092 2.86436 R10 2.07863 0.00005 0.00024 -0.00002 0.00022 2.07885 R11 2.07863 0.00005 0.00024 -0.00002 0.00022 2.07885 R12 2.06484 -0.00003 -0.00014 0.00003 -0.00011 2.06473 R13 2.06288 -0.00001 0.00010 -0.00010 -0.00001 2.06287 R14 2.06288 -0.00001 0.00010 -0.00010 -0.00001 2.06287 A1 1.92599 -0.00012 -0.00025 -0.00063 -0.00088 1.92510 A2 1.93138 -0.00004 0.00020 -0.00036 -0.00016 1.93122 A3 1.93138 -0.00004 0.00020 -0.00036 -0.00016 1.93122 A4 1.89198 0.00008 -0.00004 0.00056 0.00052 1.89249 A5 1.89198 0.00008 -0.00004 0.00056 0.00052 1.89249 A6 1.88998 0.00004 -0.00006 0.00027 0.00021 1.89019 A7 1.89864 0.00026 0.00009 0.00127 0.00135 1.89999 A8 1.93111 -0.00009 -0.00026 -0.00032 -0.00058 1.93053 A9 1.93111 -0.00009 -0.00026 -0.00032 -0.00058 1.93053 A10 1.91509 -0.00006 0.00055 -0.00044 0.00012 1.91521 A11 1.91509 -0.00006 0.00055 -0.00044 0.00012 1.91521 A12 1.87278 0.00003 -0.00067 0.00021 -0.00046 1.87232 A13 1.97689 -0.00006 -0.00004 -0.00031 -0.00035 1.97654 A14 1.89864 0.00026 0.00009 0.00127 0.00135 1.89999 A15 1.91509 -0.00006 0.00055 -0.00044 0.00012 1.91521 A16 1.91509 -0.00006 0.00055 -0.00044 0.00012 1.91521 A17 1.93111 -0.00009 -0.00026 -0.00032 -0.00058 1.93053 A18 1.93111 -0.00009 -0.00026 -0.00032 -0.00058 1.93053 A19 1.87278 0.00003 -0.00067 0.00021 -0.00046 1.87232 A20 1.92599 -0.00012 -0.00025 -0.00063 -0.00088 1.92510 A21 1.93138 -0.00004 0.00020 -0.00036 -0.00016 1.93122 A22 1.93138 -0.00004 0.00020 -0.00036 -0.00016 1.93122 A23 1.89198 0.00008 -0.00004 0.00056 0.00052 1.89249 A24 1.89198 0.00008 -0.00004 0.00056 0.00052 1.89249 A25 1.88998 0.00004 -0.00006 0.00027 0.00021 1.89019 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.03662 0.00004 0.00058 0.00007 0.00065 -1.03597 D3 1.03662 -0.00004 -0.00058 -0.00007 -0.00065 1.03597 D4 -1.04754 0.00000 -0.00009 0.00006 -0.00003 -1.04757 D5 1.05743 0.00004 0.00049 0.00013 0.00062 1.05806 D6 3.13068 -0.00004 -0.00067 -0.00001 -0.00068 3.13000 D7 1.04754 -0.00000 0.00009 -0.00006 0.00003 1.04757 D8 -3.13068 0.00004 0.00067 0.00001 0.00068 -3.13000 D9 -1.05743 -0.00004 -0.00049 -0.00013 -0.00062 -1.05806 D10 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D11 1.02678 -0.00001 -0.00008 -0.00013 -0.00021 1.02657 D12 -1.02678 0.00001 0.00008 0.00013 0.00021 -1.02657 D13 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D14 -1.02678 0.00001 0.00008 0.00013 0.00021 -1.02657 D15 1.02678 -0.00001 -0.00008 -0.00013 -0.00021 1.02657 D16 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D17 -1.04754 0.00000 -0.00009 0.00006 -0.00003 -1.04757 D18 1.04754 -0.00000 0.00009 -0.00006 0.00003 1.04757 D19 1.03662 -0.00004 -0.00058 -0.00007 -0.00065 1.03597 D20 3.13068 -0.00004 -0.00067 -0.00001 -0.00068 3.13000 D21 -1.05743 -0.00004 -0.00049 -0.00013 -0.00062 -1.05806 D22 -1.03662 0.00004 0.00058 0.00007 0.00065 -1.03597 D23 1.05743 0.00004 0.00049 0.00013 0.00062 1.05806 D24 -3.13068 0.00004 0.00067 0.00001 0.00068 -3.13000 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.004264 0.001800 NO RMS Displacement 0.001718 0.001200 NO Predicted change in Energy=-1.051935D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074065 -0.000000 0.069202 2 6 0 0.008005 0.000000 1.583516 3 8 0 1.329120 0.000000 2.100171 4 6 0 1.375855 0.000000 3.517947 5 6 0 2.825583 0.000000 3.960437 6 1 0 2.888992 0.000000 5.051202 7 1 0 3.342802 -0.884820 3.584640 8 1 0 3.342802 0.884820 3.584640 9 1 0 0.852262 0.885879 3.906846 10 1 0 0.852262 -0.885879 3.906846 11 1 0 -0.533183 0.885879 1.947531 12 1 0 -0.533183 -0.885879 1.947531 13 1 0 -0.933182 -0.000000 -0.354169 14 1 0 0.600775 0.884820 -0.293170 15 1 0 0.600775 -0.884820 -0.293170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515754 0.000000 3 O 2.387466 1.418547 0.000000 4 C 3.686258 2.369185 1.418547 0.000000 5 C 4.765770 3.686258 2.387466 1.515754 0.000000 6 H 5.722249 4.508318 3.337932 2.154172 1.092606 7 H 4.881173 3.988518 2.653577 2.157831 1.091625 8 H 4.881173 3.988518 2.653577 2.157831 1.091625 9 H 4.014708 2.625912 2.067910 1.100079 2.163713 10 H 4.014708 2.625912 2.067910 1.100079 2.163713 11 H 2.163713 1.100079 2.067910 2.625912 4.014708 12 H 2.163713 1.100079 2.067910 2.625912 4.014708 13 H 1.092606 2.154172 3.337932 4.508318 5.722249 14 H 1.091625 2.157831 2.653577 3.988518 4.881173 15 H 1.091625 2.157831 2.653577 3.988518 4.881173 6 7 8 9 10 6 H 0.000000 7 H 1.771907 0.000000 8 H 1.771907 1.769640 0.000000 9 H 2.498520 3.072781 2.511296 0.000000 10 H 2.498520 2.511296 3.072781 1.771759 0.000000 11 H 4.704130 4.564949 4.207539 2.399660 2.982868 12 H 4.704130 4.207539 4.564949 2.982868 2.399660 13 H 6.620200 5.880575 5.880575 4.704130 4.704130 14 H 5.880575 5.068308 4.749329 4.207539 4.564949 15 H 5.880575 4.749329 5.068308 4.564949 4.207539 11 12 13 14 15 11 H 0.000000 12 H 1.771759 0.000000 13 H 2.498520 2.498520 0.000000 14 H 2.511296 3.072781 1.771907 0.000000 15 H 3.072781 2.511296 1.771907 1.769640 0.000000 Stoichiometry C4H10O Framework group C2V[C2(O),SGV(C4H2),X(H8)] Deg. of freedom 12 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 2.382885 0.410508 2 6 0 0.000000 1.184592 -0.517719 3 8 0 0.000000 -0.000000 0.262676 4 6 0 -0.000000 -1.184592 -0.517719 5 6 0 -0.000000 -2.382885 0.410508 6 1 0 0.000000 -3.310100 -0.167473 7 1 0 0.884820 -2.374664 1.049781 8 1 0 -0.884820 -2.374664 1.049781 9 1 0 -0.885879 -1.199830 -1.169761 10 1 0 0.885879 -1.199830 -1.169761 11 1 0 -0.885879 1.199830 -1.169761 12 1 0 0.885879 1.199830 -1.169761 13 1 0 0.000000 3.310100 -0.167473 14 1 0 -0.884820 2.374664 1.049781 15 1 0 0.884820 2.374664 1.049781 --------------------------------------------------------------------- Rotational constants (GHZ): 18.1092474 2.2273746 2.0869454 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 74 symmetry adapted cartesian basis functions of A1 symmetry. There are 31 symmetry adapted cartesian basis functions of A2 symmetry. There are 35 symmetry adapted cartesian basis functions of B1 symmetry. There are 65 symmetry adapted cartesian basis functions of B2 symmetry. There are 68 symmetry adapted basis functions of A1 symmetry. There are 31 symmetry adapted basis functions of A2 symmetry. There are 35 symmetry adapted basis functions of B1 symmetry. There are 61 symmetry adapted basis functions of B2 symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.5591513592 Hartrees. NAtoms= 15 NActive= 15 NUniq= 6 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= 195 RedAO= T EigKep= 4.23D-05 NBF= 68 31 35 61 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 68 31 35 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395571/Gau-524293.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) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A2) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=228855586. 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) = -233.742144511 A.U. after 7 cycles NFock= 7 Conv=0.19D-08 -V/T= 2.0045 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 0.000022538 -0.000000000 -0.000068169 2 6 0.000003594 0.000000000 0.000063231 3 8 -0.000020375 0.000000000 0.000014407 4 6 -0.000058417 -0.000000000 -0.000024465 5 6 0.000071783 0.000000000 0.000001474 6 1 -0.000041155 -0.000000000 -0.000006531 7 1 -0.000015863 0.000008522 -0.000004497 8 1 -0.000015863 -0.000008522 -0.000004497 9 1 0.000021373 0.000003528 -0.000003405 10 1 0.000021373 -0.000003528 -0.000003405 11 1 0.000010334 0.000003528 -0.000019016 12 1 0.000010334 -0.000003528 -0.000019016 13 1 -0.000007561 0.000000000 0.000040979 14 1 -0.000001047 -0.000008522 0.000016455 15 1 -0.000001047 0.000008522 0.000016455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071783 RMS 0.000023911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053835 RMS 0.000016934 Search for a local minimum. Step number 5 out of a maximum of 73 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= -1.14D-06 DEPred=-1.05D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.95D-03 DXNew= 8.4853D-01 1.1851D-02 Trust test= 1.08D+00 RLast= 3.95D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00369 0.00369 0.04951 Eigenvalues --- 0.04951 0.05026 0.05506 0.05539 0.05539 Eigenvalues --- 0.05582 0.05649 0.10580 0.10997 0.13587 Eigenvalues --- 0.13587 0.14052 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16171 0.21951 0.22854 0.23945 Eigenvalues --- 0.28368 0.28519 0.32377 0.33130 0.34732 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35222 0.37452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.13088242D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15796 -0.16400 0.00604 Iteration 1 RMS(Cart)= 0.00023899 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 8.28D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86436 -0.00001 0.00012 -0.00009 0.00004 2.86440 R2 2.06473 -0.00001 -0.00001 -0.00003 -0.00004 2.06469 R3 2.06287 -0.00001 -0.00001 -0.00003 -0.00004 2.06283 R4 2.06287 -0.00001 -0.00001 -0.00003 -0.00004 2.06283 R5 2.68067 -0.00005 -0.00001 -0.00013 -0.00015 2.68052 R6 2.07885 -0.00001 0.00002 -0.00003 -0.00001 2.07884 R7 2.07885 -0.00001 0.00002 -0.00003 -0.00001 2.07884 R8 2.68067 -0.00005 -0.00001 -0.00013 -0.00015 2.68052 R9 2.86436 -0.00001 0.00012 -0.00009 0.00004 2.86440 R10 2.07885 -0.00001 0.00002 -0.00003 -0.00001 2.07884 R11 2.07885 -0.00001 0.00002 -0.00003 -0.00001 2.07884 R12 2.06473 -0.00001 -0.00001 -0.00003 -0.00004 2.06469 R13 2.06287 -0.00001 -0.00001 -0.00003 -0.00004 2.06283 R14 2.06287 -0.00001 -0.00001 -0.00003 -0.00004 2.06283 A1 1.92510 -0.00005 -0.00012 -0.00029 -0.00042 1.92469 A2 1.93122 -0.00001 -0.00004 -0.00000 -0.00004 1.93118 A3 1.93122 -0.00001 -0.00004 -0.00000 -0.00004 1.93118 A4 1.89249 0.00003 0.00008 0.00011 0.00020 1.89269 A5 1.89249 0.00003 0.00008 0.00011 0.00020 1.89269 A6 1.89019 0.00001 0.00004 0.00008 0.00012 1.89031 A7 1.89999 0.00000 0.00021 -0.00014 0.00007 1.90006 A8 1.93053 -0.00001 -0.00008 -0.00010 -0.00018 1.93035 A9 1.93053 -0.00001 -0.00008 -0.00010 -0.00018 1.93035 A10 1.91521 0.00000 -0.00002 0.00009 0.00007 1.91529 A11 1.91521 0.00000 -0.00002 0.00009 0.00007 1.91529 A12 1.87232 0.00002 -0.00003 0.00017 0.00014 1.87246 A13 1.97654 -0.00003 -0.00005 -0.00006 -0.00011 1.97643 A14 1.89999 0.00000 0.00021 -0.00014 0.00007 1.90006 A15 1.91521 0.00000 -0.00002 0.00009 0.00007 1.91529 A16 1.91521 0.00000 -0.00002 0.00009 0.00007 1.91529 A17 1.93053 -0.00001 -0.00008 -0.00010 -0.00018 1.93035 A18 1.93053 -0.00001 -0.00008 -0.00010 -0.00018 1.93035 A19 1.87232 0.00002 -0.00003 0.00017 0.00014 1.87246 A20 1.92510 -0.00005 -0.00012 -0.00029 -0.00042 1.92469 A21 1.93122 -0.00001 -0.00004 -0.00000 -0.00004 1.93118 A22 1.93122 -0.00001 -0.00004 -0.00000 -0.00004 1.93118 A23 1.89249 0.00003 0.00008 0.00011 0.00020 1.89269 A24 1.89249 0.00003 0.00008 0.00011 0.00020 1.89269 A25 1.89019 0.00001 0.00004 0.00008 0.00012 1.89031 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.03597 -0.00000 0.00007 -0.00004 0.00003 -1.03594 D3 1.03597 0.00000 -0.00007 0.00004 -0.00003 1.03594 D4 -1.04757 -0.00000 0.00000 -0.00005 -0.00005 -1.04761 D5 1.05806 -0.00000 0.00007 -0.00009 -0.00002 1.05803 D6 3.13000 -0.00000 -0.00007 -0.00001 -0.00008 3.12992 D7 1.04757 0.00000 -0.00000 0.00005 0.00005 1.04761 D8 -3.13000 0.00000 0.00007 0.00001 0.00008 -3.12992 D9 -1.05806 0.00000 -0.00007 0.00009 0.00002 -1.05803 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 1.02657 0.00001 -0.00003 0.00016 0.00013 1.02670 D12 -1.02657 -0.00001 0.00003 -0.00016 -0.00013 -1.02670 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.02657 -0.00001 0.00003 -0.00016 -0.00013 -1.02670 D15 1.02657 0.00001 -0.00003 0.00016 0.00013 1.02670 D16 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D17 -1.04757 -0.00000 0.00000 -0.00005 -0.00005 -1.04761 D18 1.04757 0.00000 -0.00000 0.00005 0.00005 1.04761 D19 1.03597 0.00000 -0.00007 0.00004 -0.00003 1.03594 D20 3.13000 -0.00000 -0.00007 -0.00001 -0.00008 3.12992 D21 -1.05806 0.00000 -0.00007 0.00009 0.00002 -1.05803 D22 -1.03597 -0.00000 0.00007 -0.00004 0.00003 -1.03594 D23 1.05806 -0.00000 0.00007 -0.00009 -0.00002 1.05803 D24 -3.13000 0.00000 0.00007 0.00001 0.00008 -3.12992 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001103 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-5.652872D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5158 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4185 -DE/DX = 0.0 ! ! R6 R(2,11) 1.1001 -DE/DX = 0.0 ! ! R7 R(2,12) 1.1001 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4185 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5158 -DE/DX = 0.0 ! ! R10 R(4,9) 1.1001 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1001 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0926 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0916 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,13) 110.3004 -DE/DX = -0.0001 ! ! A2 A(2,1,14) 110.6507 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.6507 -DE/DX = 0.0 ! ! A4 A(13,1,14) 108.4319 -DE/DX = 0.0 ! ! A5 A(13,1,15) 108.4319 -DE/DX = 0.0 ! ! A6 A(14,1,15) 108.3001 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8614 -DE/DX = 0.0 ! ! A8 A(1,2,11) 110.6112 -DE/DX = 0.0 ! ! A9 A(1,2,12) 110.6112 -DE/DX = 0.0 ! ! A10 A(3,2,11) 109.7335 -DE/DX = 0.0 ! ! A11 A(3,2,12) 109.7335 -DE/DX = 0.0 ! ! A12 A(11,2,12) 107.276 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.2472 -DE/DX = 0.0 ! ! A14 A(3,4,5) 108.8614 -DE/DX = 0.0 ! ! A15 A(3,4,9) 109.7335 -DE/DX = 0.0 ! ! A16 A(3,4,10) 109.7335 -DE/DX = 0.0 ! ! A17 A(5,4,9) 110.6112 -DE/DX = 0.0 ! ! A18 A(5,4,10) 110.6112 -DE/DX = 0.0 ! ! A19 A(9,4,10) 107.276 -DE/DX = 0.0 ! ! A20 A(4,5,6) 110.3004 -DE/DX = -0.0001 ! ! A21 A(4,5,7) 110.6507 -DE/DX = 0.0 ! ! A22 A(4,5,8) 110.6507 -DE/DX = 0.0 ! ! A23 A(6,5,7) 108.4319 -DE/DX = 0.0 ! ! A24 A(6,5,8) 108.4319 -DE/DX = 0.0 ! ! A25 A(7,5,8) 108.3001 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(13,1,2,11) -59.3568 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) 59.3568 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -60.0211 -DE/DX = 0.0 ! ! D5 D(14,1,2,11) 60.6221 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) 179.3358 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 60.0211 -DE/DX = 0.0 ! ! D8 D(15,1,2,11) -179.3358 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) -60.6221 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 58.8183 -DE/DX = 0.0 ! ! D12 D(12,2,3,4) -58.8183 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -58.8183 -DE/DX = 0.0 ! ! D15 D(2,3,4,10) 58.8183 -DE/DX = 0.0 ! ! D16 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,7) -60.0211 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 60.0211 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 59.3568 -DE/DX = 0.0 ! ! D20 D(9,4,5,7) 179.3358 -DE/DX = 0.0 ! ! D21 D(9,4,5,8) -60.6221 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -59.3568 -DE/DX = 0.0 ! ! D23 D(10,4,5,7) 60.6221 -DE/DX = 0.0 ! ! D24 D(10,4,5,8) -179.3358 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074065 -0.000000 0.069202 2 6 0 0.008005 0.000000 1.583516 3 8 0 1.329120 0.000000 2.100171 4 6 0 1.375855 0.000000 3.517947 5 6 0 2.825583 0.000000 3.960437 6 1 0 2.888992 0.000000 5.051202 7 1 0 3.342802 -0.884820 3.584640 8 1 0 3.342802 0.884820 3.584640 9 1 0 0.852262 0.885879 3.906846 10 1 0 0.852262 -0.885879 3.906846 11 1 0 -0.533183 0.885879 1.947531 12 1 0 -0.533183 -0.885879 1.947531 13 1 0 -0.933182 -0.000000 -0.354169 14 1 0 0.600775 0.884820 -0.293170 15 1 0 0.600775 -0.884820 -0.293170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515754 0.000000 3 O 2.387466 1.418547 0.000000 4 C 3.686258 2.369185 1.418547 0.000000 5 C 4.765770 3.686258 2.387466 1.515754 0.000000 6 H 5.722249 4.508318 3.337932 2.154172 1.092606 7 H 4.881173 3.988518 2.653577 2.157831 1.091625 8 H 4.881173 3.988518 2.653577 2.157831 1.091625 9 H 4.014708 2.625912 2.067910 1.100079 2.163713 10 H 4.014708 2.625912 2.067910 1.100079 2.163713 11 H 2.163713 1.100079 2.067910 2.625912 4.014708 12 H 2.163713 1.100079 2.067910 2.625912 4.014708 13 H 1.092606 2.154172 3.337932 4.508318 5.722249 14 H 1.091625 2.157831 2.653577 3.988518 4.881173 15 H 1.091625 2.157831 2.653577 3.988518 4.881173 6 7 8 9 10 6 H 0.000000 7 H 1.771907 0.000000 8 H 1.771907 1.769640 0.000000 9 H 2.498520 3.072781 2.511296 0.000000 10 H 2.498520 2.511296 3.072781 1.771759 0.000000 11 H 4.704130 4.564949 4.207539 2.399660 2.982868 12 H 4.704130 4.207539 4.564949 2.982868 2.399660 13 H 6.620200 5.880575 5.880575 4.704130 4.704130 14 H 5.880575 5.068308 4.749329 4.207539 4.564949 15 H 5.880575 4.749329 5.068308 4.564949 4.207539 11 12 13 14 15 11 H 0.000000 12 H 1.771759 0.000000 13 H 2.498520 2.498520 0.000000 14 H 2.511296 3.072781 1.771907 0.000000 15 H 3.072781 2.511296 1.771907 1.769640 0.000000 Stoichiometry C4H10O Framework group C2V[C2(O),SGV(C4H2),X(H8)] Deg. of freedom 12 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 2.382885 0.410508 2 6 0 0.000000 1.184592 -0.517719 3 8 0 0.000000 0.000000 0.262676 4 6 0 -0.000000 -1.184592 -0.517719 5 6 0 -0.000000 -2.382885 0.410508 6 1 0 -0.000000 -3.310100 -0.167473 7 1 0 0.884820 -2.374664 1.049781 8 1 0 -0.884820 -2.374664 1.049781 9 1 0 -0.885879 -1.199830 -1.169761 10 1 0 0.885879 -1.199830 -1.169761 11 1 0 -0.885879 1.199830 -1.169761 12 1 0 0.885879 1.199830 -1.169761 13 1 0 0.000000 3.310100 -0.167473 14 1 0 -0.884820 2.374664 1.049781 15 1 0 0.884820 2.374664 1.049781 --------------------------------------------------------------------- Rotational constants (GHZ): 18.1092474 2.2273746 2.0869454 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A2) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.12199 -10.21477 -10.21476 -10.15907 -10.15907 Alpha occ. eigenvalues -- -1.03404 -0.77841 -0.72846 -0.62202 -0.60473 Alpha occ. eigenvalues -- -0.49806 -0.49041 -0.44436 -0.43487 -0.39863 Alpha occ. eigenvalues -- -0.37717 -0.37706 -0.35887 -0.34623 -0.32217 Alpha occ. eigenvalues -- -0.26044 Alpha virt. eigenvalues -- 0.00781 0.01929 0.02561 0.03584 0.04849 Alpha virt. eigenvalues -- 0.05293 0.06060 0.06884 0.08523 0.08618 Alpha virt. eigenvalues -- 0.08757 0.10171 0.11331 0.11821 0.14322 Alpha virt. eigenvalues -- 0.15341 0.16548 0.17145 0.17541 0.18964 Alpha virt. eigenvalues -- 0.20487 0.20962 0.21400 0.21991 0.22977 Alpha virt. eigenvalues -- 0.23240 0.23384 0.25960 0.27049 0.27853 Alpha virt. eigenvalues -- 0.29591 0.30735 0.35664 0.36128 0.39431 Alpha virt. eigenvalues -- 0.40271 0.43676 0.45823 0.47381 0.48436 Alpha virt. eigenvalues -- 0.49166 0.51567 0.53505 0.55354 0.57309 Alpha virt. eigenvalues -- 0.57465 0.59076 0.59097 0.60736 0.61744 Alpha virt. eigenvalues -- 0.62666 0.63140 0.63935 0.65671 0.69875 Alpha virt. eigenvalues -- 0.71219 0.72890 0.75232 0.77044 0.81337 Alpha virt. eigenvalues -- 0.86672 0.88520 0.90194 0.92368 0.92424 Alpha virt. eigenvalues -- 0.94063 0.99131 1.00383 1.02354 1.07053 Alpha virt. eigenvalues -- 1.14985 1.15139 1.18030 1.19009 1.20319 Alpha virt. eigenvalues -- 1.21830 1.23741 1.24499 1.28321 1.32867 Alpha virt. eigenvalues -- 1.33045 1.44872 1.45844 1.46281 1.49661 Alpha virt. eigenvalues -- 1.53727 1.59418 1.61094 1.71288 1.71603 Alpha virt. eigenvalues -- 1.74165 1.74971 1.80794 1.81379 1.82980 Alpha virt. eigenvalues -- 1.92669 1.94185 1.99717 2.05268 2.13804 Alpha virt. eigenvalues -- 2.14630 2.15506 2.18055 2.21005 2.21744 Alpha virt. eigenvalues -- 2.23620 2.25145 2.29678 2.30369 2.35419 Alpha virt. eigenvalues -- 2.36251 2.36776 2.39648 2.42142 2.45251 Alpha virt. eigenvalues -- 2.47367 2.49214 2.49580 2.56972 2.66878 Alpha virt. eigenvalues -- 2.67555 2.69582 2.69724 2.74884 2.77117 Alpha virt. eigenvalues -- 2.79805 2.80141 2.82680 2.84510 3.14289 Alpha virt. eigenvalues -- 3.15070 3.20066 3.22193 3.25216 3.26835 Alpha virt. eigenvalues -- 3.32184 3.33097 3.34563 3.37117 3.40153 Alpha virt. eigenvalues -- 3.40850 3.44345 3.44945 3.46170 3.49433 Alpha virt. eigenvalues -- 3.52273 3.56379 3.57991 3.66944 3.68071 Alpha virt. eigenvalues -- 3.69787 4.01124 4.07724 4.19069 4.20375 Alpha virt. eigenvalues -- 4.23241 4.23290 4.24941 4.25459 4.49234 Alpha virt. eigenvalues -- 4.49566 5.04829 5.38050 5.77007 7.03281 Alpha virt. eigenvalues -- 7.05224 7.07907 7.35362 7.52198 23.88395 Alpha virt. eigenvalues -- 23.93713 24.00460 24.10722 49.99087 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.117240 0.257640 -0.073093 0.011520 -0.016098 -0.000207 2 C 0.257640 4.844663 0.177073 -0.124326 0.011520 0.001075 3 O -0.073093 0.177073 8.379342 0.177073 -0.073093 0.010831 4 C 0.011520 -0.124326 0.177073 4.844663 0.257640 -0.043665 5 C -0.016098 0.011520 -0.073093 0.257640 5.117240 0.410444 6 H -0.000207 0.001075 0.010831 -0.043665 0.410444 0.569567 7 H 0.000138 -0.001648 -0.002366 -0.042569 0.421656 -0.028998 8 H 0.000138 -0.001648 -0.002366 -0.042569 0.421656 -0.028998 9 H 0.000243 -0.009040 -0.051497 0.428830 -0.039603 -0.003509 10 H 0.000243 -0.009040 -0.051497 0.428830 -0.039603 -0.003509 11 H -0.039603 0.428830 -0.051497 -0.009040 0.000243 0.000027 12 H -0.039603 0.428830 -0.051497 -0.009040 0.000243 0.000027 13 H 0.410444 -0.043665 0.010831 0.001075 -0.000207 -0.000001 14 H 0.421656 -0.042569 -0.002366 -0.001648 0.000138 0.000001 15 H 0.421656 -0.042569 -0.002366 -0.001648 0.000138 0.000001 7 8 9 10 11 12 1 C 0.000138 0.000138 0.000243 0.000243 -0.039603 -0.039603 2 C -0.001648 -0.001648 -0.009040 -0.009040 0.428830 0.428830 3 O -0.002366 -0.002366 -0.051497 -0.051497 -0.051497 -0.051497 4 C -0.042569 -0.042569 0.428830 0.428830 -0.009040 -0.009040 5 C 0.421656 0.421656 -0.039603 -0.039603 0.000243 0.000243 6 H -0.028998 -0.028998 -0.003509 -0.003509 0.000027 0.000027 7 H 0.562966 -0.030606 0.008226 -0.008800 0.000049 -0.000079 8 H -0.030606 0.562966 -0.008800 0.008226 -0.000079 0.000049 9 H 0.008226 -0.008800 0.638739 -0.064431 0.014564 -0.005321 10 H -0.008800 0.008226 -0.064431 0.638739 -0.005321 0.014564 11 H 0.000049 -0.000079 0.014564 -0.005321 0.638739 -0.064431 12 H -0.000079 0.000049 -0.005321 0.014564 -0.064431 0.638739 13 H 0.000001 0.000001 0.000027 0.000027 -0.003509 -0.003509 14 H 0.000006 -0.000012 -0.000079 0.000049 -0.008800 0.008226 15 H -0.000012 0.000006 0.000049 -0.000079 0.008226 -0.008800 13 14 15 1 C 0.410444 0.421656 0.421656 2 C -0.043665 -0.042569 -0.042569 3 O 0.010831 -0.002366 -0.002366 4 C 0.001075 -0.001648 -0.001648 5 C -0.000207 0.000138 0.000138 6 H -0.000001 0.000001 0.000001 7 H 0.000001 0.000006 -0.000012 8 H 0.000001 -0.000012 0.000006 9 H 0.000027 -0.000079 0.000049 10 H 0.000027 0.000049 -0.000079 11 H -0.003509 -0.008800 0.008226 12 H -0.003509 0.008226 -0.008800 13 H 0.569567 -0.028998 -0.028998 14 H -0.028998 0.562966 -0.030606 15 H -0.028998 -0.030606 0.562966 Mulliken charges: 1 1 C -0.472315 2 C 0.124876 3 O -0.393512 4 C 0.124876 5 C -0.472315 6 H 0.116914 7 H 0.122037 8 H 0.122037 9 H 0.091603 10 H 0.091603 11 H 0.091603 12 H 0.091603 13 H 0.116914 14 H 0.122037 15 H 0.122037 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.111327 2 C 0.308083 3 O -0.393512 4 C 0.308083 5 C -0.111327 Electronic spatial extent (au): = 634.6621 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.1559 Tot= 1.1559 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3684 YY= -31.0004 ZZ= -34.1916 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5149 YY= 1.8530 ZZ= -1.3381 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2365 XYY= 0.0000 XXY= 0.0000 XXZ= 0.6219 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.9737 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -64.2236 YYYY= -708.1017 ZZZZ= -117.9735 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -130.3349 XXZZ= -27.4681 YYZZ= -137.3992 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.895591513592D+02 E-N=-9.235801126025D+02 KE= 2.326986276852D+02 Symmetry A1 KE= 1.419183329783D+02 Symmetry A2 KE= 4.156029166786D+00 Symmetry B1 KE= 8.570566598728D+00 Symmetry B2 KE= 7.805369894141D+01 B after Tr= 0.026091 0.000000 -0.018449 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,5,A7,6,D6,0 H,4,B9,5,A8,6,D7,0 H,2,B10,1,A9,3,D8,0 H,2,B11,1,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.51575405 B2=1.41854685 B3=1.41854685 B4=1.51575405 B5=1.0926065 B6=1.09162486 B7=1.09162486 B8=1.10007892 B9=1.10007892 B10=1.10007892 B11=1.10007892 B12=1.0926065 B13=1.09162486 B14=1.09162486 A1=108.86136039 A2=113.24721308 A3=108.86136039 A4=110.30036344 A5=110.65071222 A6=110.65071222 A7=110.61123012 A8=110.61123012 A9=110.61123012 A10=110.61123012 A11=110.30036344 A12=110.65071222 A13=110.65071222 D1=180. D2=180. D3=180. D4=-60.02107617 D5=60.02107617 D6=59.35683046 D7=-59.35683046 D8=120.64316954 D9=-120.64316954 D10=180. D11=-60.02107617 D12=60.02107617 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C4H10O1\ESSELMAN\09-Aug -2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C4H10O diethyl ether\\0,1\C, 0.0740647436,-0.0000000061,0.0692021458\C,0.0080051338,0.0000000064,1. 5835160025\O,1.3291195168,0.0000000114,2.1001705766\C,1.3758546597,0.0 000000232,3.5179473533\C,2.8255833255,0.0000000276,3.9604370415\H,2.88 89921593,0.0000000367,5.051202037\H,3.3428016711,-0.8848201951,3.58464 02992\H,3.3428016701,0.8848202446,3.5846402846\H,0.8522619174,0.885879 4885,3.9068455882\H,0.8522619183,-0.8858794362,3.9068456028\H,-0.53318 25596,0.8858794715,1.9475312189\H,-0.5331825587,-0.8858794532,1.947531 2336\H,-0.9331820785,-0.0000000101,-0.3541686079\H,0.6007754315,0.8848 20211,-0.2931704106\H,0.6007754324,-0.8848202287,-0.2931703959\\Versio n=ES64L-G16RevC.01\State=1-A1\HF=-233.7421445\RMSD=1.925e-09\RMSF=2.39 1e-05\Dipole=-0.3713082,0.,0.2625545\Quadrupole=-0.203994,-0.3828525,0 .5868465,0.,1.1184174,0.\PG=C02V [C2(O1),SGV(C4H2),X(H8)]\\@ The archive entry for this job was punched. IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 0 hours 4 minutes 39.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 19.9 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 9 16:15:35 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-1704971/395571/Gau-524293.chk" -------------------- C4H10O diethyl ether -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0740647436,-0.0000000061,0.0692021458 C,0,0.0080051338,0.0000000064,1.5835160025 O,0,1.3291195168,0.0000000114,2.1001705766 C,0,1.3758546597,0.0000000232,3.5179473533 C,0,2.8255833255,0.0000000276,3.9604370415 H,0,2.8889921593,0.0000000367,5.051202037 H,0,3.3428016711,-0.8848201951,3.5846402992 H,0,3.3428016701,0.8848202446,3.5846402846 H,0,0.8522619174,0.8858794885,3.9068455882 H,0,0.8522619183,-0.8858794362,3.9068456028 H,0,-0.5331825596,0.8858794715,1.9475312189 H,0,-0.5331825587,-0.8858794532,1.9475312336 H,0,-0.9331820785,-0.0000000101,-0.3541686079 H,0,0.6007754315,0.884820211,-0.2931704106 H,0,0.6007754324,-0.8848202287,-0.2931703959 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5158 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0926 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0916 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0916 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4185 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.1001 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.1001 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4185 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5158 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.1001 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1001 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0926 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.0916 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0916 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 110.3004 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 110.6507 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 110.6507 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 108.4319 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 108.4319 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 108.3001 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.8614 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 110.6112 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 110.6112 calculate D2E/DX2 analytically ! ! A10 A(3,2,11) 109.7335 calculate D2E/DX2 analytically ! ! A11 A(3,2,12) 109.7335 calculate D2E/DX2 analytically ! ! A12 A(11,2,12) 107.276 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.2472 calculate D2E/DX2 analytically ! ! A14 A(3,4,5) 108.8614 calculate D2E/DX2 analytically ! ! A15 A(3,4,9) 109.7335 calculate D2E/DX2 analytically ! ! A16 A(3,4,10) 109.7335 calculate D2E/DX2 analytically ! ! A17 A(5,4,9) 110.6112 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 110.6112 calculate D2E/DX2 analytically ! ! A19 A(9,4,10) 107.276 calculate D2E/DX2 analytically ! ! A20 A(4,5,6) 110.3004 calculate D2E/DX2 analytically ! ! A21 A(4,5,7) 110.6507 calculate D2E/DX2 analytically ! ! A22 A(4,5,8) 110.6507 calculate D2E/DX2 analytically ! ! A23 A(6,5,7) 108.4319 calculate D2E/DX2 analytically ! ! A24 A(6,5,8) 108.4319 calculate D2E/DX2 analytically ! ! A25 A(7,5,8) 108.3001 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,11) -59.3568 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,12) 59.3568 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,3) -60.0211 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,11) 60.6221 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,12) 179.3358 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) 60.0211 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,11) -179.3358 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,12) -60.6221 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 58.8183 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,4) -58.8183 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) -58.8183 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,10) 58.8183 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,7) -60.0211 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 60.0211 calculate D2E/DX2 analytically ! ! D19 D(9,4,5,6) 59.3568 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,7) 179.3358 calculate D2E/DX2 analytically ! ! D21 D(9,4,5,8) -60.6221 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -59.3568 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,7) 60.6221 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,8) -179.3358 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 0.074065 -0.000000 0.069202 2 6 0 0.008005 0.000000 1.583516 3 8 0 1.329120 0.000000 2.100171 4 6 0 1.375855 0.000000 3.517947 5 6 0 2.825583 0.000000 3.960437 6 1 0 2.888992 0.000000 5.051202 7 1 0 3.342802 -0.884820 3.584640 8 1 0 3.342802 0.884820 3.584640 9 1 0 0.852262 0.885879 3.906846 10 1 0 0.852262 -0.885879 3.906846 11 1 0 -0.533183 0.885879 1.947531 12 1 0 -0.533183 -0.885879 1.947531 13 1 0 -0.933182 -0.000000 -0.354169 14 1 0 0.600775 0.884820 -0.293170 15 1 0 0.600775 -0.884820 -0.293170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515754 0.000000 3 O 2.387466 1.418547 0.000000 4 C 3.686258 2.369185 1.418547 0.000000 5 C 4.765770 3.686258 2.387466 1.515754 0.000000 6 H 5.722249 4.508318 3.337932 2.154172 1.092606 7 H 4.881173 3.988518 2.653577 2.157831 1.091625 8 H 4.881173 3.988518 2.653577 2.157831 1.091625 9 H 4.014708 2.625912 2.067910 1.100079 2.163713 10 H 4.014708 2.625912 2.067910 1.100079 2.163713 11 H 2.163713 1.100079 2.067910 2.625912 4.014708 12 H 2.163713 1.100079 2.067910 2.625912 4.014708 13 H 1.092606 2.154172 3.337932 4.508318 5.722249 14 H 1.091625 2.157831 2.653577 3.988518 4.881173 15 H 1.091625 2.157831 2.653577 3.988518 4.881173 6 7 8 9 10 6 H 0.000000 7 H 1.771907 0.000000 8 H 1.771907 1.769640 0.000000 9 H 2.498520 3.072781 2.511296 0.000000 10 H 2.498520 2.511296 3.072781 1.771759 0.000000 11 H 4.704130 4.564949 4.207539 2.399660 2.982868 12 H 4.704130 4.207539 4.564949 2.982868 2.399660 13 H 6.620200 5.880575 5.880575 4.704130 4.704130 14 H 5.880575 5.068308 4.749329 4.207539 4.564949 15 H 5.880575 4.749329 5.068308 4.564949 4.207539 11 12 13 14 15 11 H 0.000000 12 H 1.771759 0.000000 13 H 2.498520 2.498520 0.000000 14 H 2.511296 3.072781 1.771907 0.000000 15 H 3.072781 2.511296 1.771907 1.769640 0.000000 Stoichiometry C4H10O Framework group C2V[C2(O),SGV(C4H2),X(H8)] Deg. of freedom 12 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 2.382885 0.410508 2 6 0 -0.000000 1.184592 -0.517719 3 8 0 0.000000 0.000000 0.262676 4 6 0 -0.000000 -1.184592 -0.517719 5 6 0 -0.000000 -2.382885 0.410508 6 1 0 0.000000 -3.310100 -0.167473 7 1 0 0.884820 -2.374664 1.049781 8 1 0 -0.884820 -2.374664 1.049781 9 1 0 -0.885879 -1.199830 -1.169761 10 1 0 0.885879 -1.199830 -1.169761 11 1 0 -0.885879 1.199830 -1.169761 12 1 0 0.885879 1.199830 -1.169761 13 1 0 0.000000 3.310100 -0.167473 14 1 0 -0.884820 2.374664 1.049781 15 1 0 0.884820 2.374664 1.049781 --------------------------------------------------------------------- Rotational constants (GHZ): 18.1092474 2.2273746 2.0869454 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 74 symmetry adapted cartesian basis functions of A1 symmetry. There are 31 symmetry adapted cartesian basis functions of A2 symmetry. There are 35 symmetry adapted cartesian basis functions of B1 symmetry. There are 65 symmetry adapted cartesian basis functions of B2 symmetry. There are 68 symmetry adapted basis functions of A1 symmetry. There are 31 symmetry adapted basis functions of A2 symmetry. There are 35 symmetry adapted basis functions of B1 symmetry. There are 61 symmetry adapted basis functions of B2 symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 189.5591513592 Hartrees. NAtoms= 15 NActive= 15 NUniq= 6 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= 195 RedAO= T EigKep= 4.23D-05 NBF= 68 31 35 61 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 68 31 35 61 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395571/Gau-524293.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) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A2) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=228855586. 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) = -233.742144511 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 195 NBasis= 195 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 195 NOA= 21 NOB= 21 NVA= 174 NVB= 174 **** Warning!!: The largest alpha MO coefficient is 0.43330988D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 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=228862305. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 1.74D-14 4.76D-09 XBig12= 3.38D+01 1.93D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.74D-14 4.76D-09 XBig12= 4.59D+00 5.74D-01. 21 vectors produced by pass 2 Test12= 1.74D-14 4.76D-09 XBig12= 2.89D-01 8.58D-02. 21 vectors produced by pass 3 Test12= 1.74D-14 4.76D-09 XBig12= 2.22D-03 6.11D-03. 21 vectors produced by pass 4 Test12= 1.74D-14 4.76D-09 XBig12= 1.34D-05 4.54D-04. 21 vectors produced by pass 5 Test12= 1.74D-14 4.76D-09 XBig12= 3.65D-08 1.98D-05. 13 vectors produced by pass 6 Test12= 1.74D-14 4.76D-09 XBig12= 6.60D-11 9.71D-07. 3 vectors produced by pass 7 Test12= 1.74D-14 4.76D-09 XBig12= 1.19D-13 4.64D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 142 with 21 vectors. Isotropic polarizability for W= 0.000000 56.74 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) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A2) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.12199 -10.21477 -10.21476 -10.15908 -10.15907 Alpha occ. eigenvalues -- -1.03404 -0.77841 -0.72846 -0.62202 -0.60473 Alpha occ. eigenvalues -- -0.49806 -0.49041 -0.44436 -0.43487 -0.39863 Alpha occ. eigenvalues -- -0.37717 -0.37706 -0.35887 -0.34623 -0.32217 Alpha occ. eigenvalues -- -0.26044 Alpha virt. eigenvalues -- 0.00781 0.01929 0.02561 0.03584 0.04849 Alpha virt. eigenvalues -- 0.05293 0.06060 0.06884 0.08523 0.08618 Alpha virt. eigenvalues -- 0.08757 0.10171 0.11331 0.11821 0.14322 Alpha virt. eigenvalues -- 0.15341 0.16548 0.17145 0.17541 0.18964 Alpha virt. eigenvalues -- 0.20487 0.20962 0.21400 0.21991 0.22977 Alpha virt. eigenvalues -- 0.23240 0.23384 0.25960 0.27049 0.27853 Alpha virt. eigenvalues -- 0.29591 0.30735 0.35664 0.36128 0.39431 Alpha virt. eigenvalues -- 0.40271 0.43676 0.45823 0.47381 0.48436 Alpha virt. eigenvalues -- 0.49166 0.51567 0.53505 0.55354 0.57309 Alpha virt. eigenvalues -- 0.57465 0.59076 0.59097 0.60736 0.61744 Alpha virt. eigenvalues -- 0.62666 0.63140 0.63935 0.65671 0.69875 Alpha virt. eigenvalues -- 0.71219 0.72890 0.75232 0.77044 0.81337 Alpha virt. eigenvalues -- 0.86672 0.88520 0.90194 0.92368 0.92424 Alpha virt. eigenvalues -- 0.94063 0.99131 1.00383 1.02354 1.07053 Alpha virt. eigenvalues -- 1.14985 1.15139 1.18030 1.19009 1.20319 Alpha virt. eigenvalues -- 1.21830 1.23741 1.24499 1.28321 1.32867 Alpha virt. eigenvalues -- 1.33045 1.44872 1.45844 1.46281 1.49661 Alpha virt. eigenvalues -- 1.53727 1.59418 1.61094 1.71288 1.71603 Alpha virt. eigenvalues -- 1.74165 1.74971 1.80794 1.81379 1.82980 Alpha virt. eigenvalues -- 1.92669 1.94185 1.99717 2.05268 2.13804 Alpha virt. eigenvalues -- 2.14630 2.15506 2.18055 2.21005 2.21744 Alpha virt. eigenvalues -- 2.23620 2.25145 2.29678 2.30369 2.35419 Alpha virt. eigenvalues -- 2.36251 2.36776 2.39648 2.42142 2.45251 Alpha virt. eigenvalues -- 2.47367 2.49214 2.49580 2.56972 2.66878 Alpha virt. eigenvalues -- 2.67555 2.69582 2.69724 2.74884 2.77117 Alpha virt. eigenvalues -- 2.79805 2.80141 2.82680 2.84510 3.14289 Alpha virt. eigenvalues -- 3.15070 3.20066 3.22193 3.25216 3.26835 Alpha virt. eigenvalues -- 3.32184 3.33097 3.34563 3.37117 3.40153 Alpha virt. eigenvalues -- 3.40850 3.44345 3.44945 3.46170 3.49433 Alpha virt. eigenvalues -- 3.52272 3.56379 3.57991 3.66944 3.68071 Alpha virt. eigenvalues -- 3.69787 4.01124 4.07724 4.19069 4.20375 Alpha virt. eigenvalues -- 4.23241 4.23290 4.24941 4.25459 4.49234 Alpha virt. eigenvalues -- 4.49566 5.04829 5.38050 5.77007 7.03281 Alpha virt. eigenvalues -- 7.05224 7.07907 7.35362 7.52198 23.88395 Alpha virt. eigenvalues -- 23.93713 24.00460 24.10722 49.99087 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.117241 0.257640 -0.073093 0.011520 -0.016098 -0.000207 2 C 0.257640 4.844663 0.177073 -0.124326 0.011520 0.001075 3 O -0.073093 0.177073 8.379342 0.177073 -0.073093 0.010831 4 C 0.011520 -0.124326 0.177073 4.844663 0.257640 -0.043665 5 C -0.016098 0.011520 -0.073093 0.257640 5.117241 0.410444 6 H -0.000207 0.001075 0.010831 -0.043665 0.410444 0.569567 7 H 0.000138 -0.001648 -0.002366 -0.042569 0.421656 -0.028998 8 H 0.000138 -0.001648 -0.002366 -0.042569 0.421656 -0.028998 9 H 0.000243 -0.009040 -0.051497 0.428830 -0.039603 -0.003509 10 H 0.000243 -0.009040 -0.051497 0.428830 -0.039603 -0.003509 11 H -0.039603 0.428830 -0.051497 -0.009040 0.000243 0.000027 12 H -0.039603 0.428830 -0.051497 -0.009040 0.000243 0.000027 13 H 0.410444 -0.043665 0.010831 0.001075 -0.000207 -0.000001 14 H 0.421656 -0.042569 -0.002366 -0.001648 0.000138 0.000001 15 H 0.421656 -0.042569 -0.002366 -0.001648 0.000138 0.000001 7 8 9 10 11 12 1 C 0.000138 0.000138 0.000243 0.000243 -0.039603 -0.039603 2 C -0.001648 -0.001648 -0.009040 -0.009040 0.428830 0.428830 3 O -0.002366 -0.002366 -0.051497 -0.051497 -0.051497 -0.051497 4 C -0.042569 -0.042569 0.428830 0.428830 -0.009040 -0.009040 5 C 0.421656 0.421656 -0.039603 -0.039603 0.000243 0.000243 6 H -0.028998 -0.028998 -0.003509 -0.003509 0.000027 0.000027 7 H 0.562966 -0.030606 0.008226 -0.008800 0.000049 -0.000079 8 H -0.030606 0.562966 -0.008800 0.008226 -0.000079 0.000049 9 H 0.008226 -0.008800 0.638739 -0.064431 0.014564 -0.005321 10 H -0.008800 0.008226 -0.064431 0.638739 -0.005321 0.014564 11 H 0.000049 -0.000079 0.014564 -0.005321 0.638739 -0.064431 12 H -0.000079 0.000049 -0.005321 0.014564 -0.064431 0.638739 13 H 0.000001 0.000001 0.000027 0.000027 -0.003509 -0.003509 14 H 0.000006 -0.000012 -0.000079 0.000049 -0.008800 0.008226 15 H -0.000012 0.000006 0.000049 -0.000079 0.008226 -0.008800 13 14 15 1 C 0.410444 0.421656 0.421656 2 C -0.043665 -0.042569 -0.042569 3 O 0.010831 -0.002366 -0.002366 4 C 0.001075 -0.001648 -0.001648 5 C -0.000207 0.000138 0.000138 6 H -0.000001 0.000001 0.000001 7 H 0.000001 0.000006 -0.000012 8 H 0.000001 -0.000012 0.000006 9 H 0.000027 -0.000079 0.000049 10 H 0.000027 0.000049 -0.000079 11 H -0.003509 -0.008800 0.008226 12 H -0.003509 0.008226 -0.008800 13 H 0.569567 -0.028998 -0.028998 14 H -0.028998 0.562966 -0.030606 15 H -0.028998 -0.030606 0.562966 Mulliken charges: 1 1 C -0.472315 2 C 0.124876 3 O -0.393512 4 C 0.124876 5 C -0.472315 6 H 0.116914 7 H 0.122037 8 H 0.122037 9 H 0.091603 10 H 0.091603 11 H 0.091603 12 H 0.091603 13 H 0.116914 14 H 0.122037 15 H 0.122037 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.111327 2 C 0.308083 3 O -0.393512 4 C 0.308083 5 C -0.111327 APT charges: 1 1 C 0.038885 2 C 0.577250 3 O -0.824591 4 C 0.577250 5 C 0.038885 6 H -0.016352 7 H -0.009684 8 H -0.009684 9 H -0.084059 10 H -0.084059 11 H -0.084059 12 H -0.084059 13 H -0.016352 14 H -0.009684 15 H -0.009684 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003164 2 C 0.409131 3 O -0.824591 4 C 0.409131 5 C 0.003164 Electronic spatial extent (au): = 634.6621 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.1559 Tot= 1.1559 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3684 YY= -31.0004 ZZ= -34.1915 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5149 YY= 1.8530 ZZ= -1.3381 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2365 XYY= 0.0000 XXY= 0.0000 XXZ= 0.6219 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.9737 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -64.2236 YYYY= -708.1016 ZZZZ= -117.9735 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -130.3349 XXZZ= -27.4681 YYZZ= -137.3991 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.895591513592D+02 E-N=-9.235801177384D+02 KE= 2.326986295824D+02 Symmetry A1 KE= 1.419183336811D+02 Symmetry A2 KE= 4.156029409539D+00 Symmetry B1 KE= 8.570566902228D+00 Symmetry B2 KE= 7.805369958962D+01 Exact polarizability: 49.710 0.000 67.120 0.000 -0.000 53.376 Approx polarizability: 70.758 -0.000 75.328 -0.000 -0.000 73.850 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 --- -0.0001 0.0004 0.0006 4.7950 5.2811 7.7335 Low frequencies --- 100.5622 107.1529 193.5815 Diagonal vibrational polarizability: 12.6927086 6.2610828 2.2617470 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 -- 100.5622 107.1529 193.5815 Red. masses -- 1.5828 3.1983 2.6824 Frc consts -- 0.0094 0.0216 0.0592 IR Inten -- 0.0000 4.7691 0.8365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.00 0.00 -0.17 -0.00 -0.00 -0.00 0.13 -0.16 2 6 0.15 0.00 -0.00 0.02 0.00 -0.00 -0.00 -0.06 0.08 3 8 0.00 -0.00 -0.00 0.32 -0.00 0.00 -0.00 0.00 0.19 4 6 -0.15 -0.00 -0.00 0.02 0.00 0.00 0.00 0.06 0.08 5 6 0.07 0.00 0.00 -0.17 -0.00 -0.00 0.00 -0.13 -0.16 6 1 -0.11 -0.00 0.00 -0.45 0.00 -0.00 -0.00 0.01 -0.39 7 1 0.24 -0.03 -0.24 -0.11 -0.22 -0.09 0.00 -0.29 -0.16 8 1 0.24 0.03 0.24 -0.11 0.22 0.09 -0.00 -0.29 -0.16 9 1 -0.28 -0.01 0.18 -0.05 0.19 0.08 0.00 0.15 0.07 10 1 -0.28 0.01 -0.18 -0.05 -0.19 -0.08 -0.00 0.15 0.07 11 1 0.28 -0.01 -0.18 -0.05 -0.19 0.08 0.00 -0.15 0.07 12 1 0.28 0.01 0.18 -0.05 0.19 -0.08 -0.00 -0.15 0.07 13 1 0.11 0.00 0.00 -0.45 0.00 -0.00 0.00 -0.01 -0.39 14 1 -0.24 0.03 -0.24 -0.11 -0.22 0.09 -0.00 0.29 -0.16 15 1 -0.24 -0.03 0.24 -0.11 0.22 -0.09 0.00 0.29 -0.16 4 5 6 A2 B1 B2 Frequencies -- 244.6629 249.8043 434.5354 Red. masses -- 1.1393 1.1940 2.5176 Frc consts -- 0.0402 0.0439 0.2801 IR Inten -- 0.0000 1.2594 2.6117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.12 0.01 2 6 0.08 -0.00 0.00 -0.05 -0.00 0.00 -0.00 0.06 -0.18 3 8 0.00 -0.00 0.00 0.10 -0.00 0.00 0.00 0.16 -0.00 4 6 -0.08 0.00 0.00 -0.05 -0.00 -0.00 -0.00 0.06 0.18 5 6 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.12 -0.01 6 1 0.42 0.00 -0.00 0.40 -0.00 0.00 0.00 0.08 -0.33 7 1 -0.15 0.26 0.21 -0.18 0.24 0.23 0.01 -0.36 -0.02 8 1 -0.15 -0.26 -0.21 -0.18 -0.24 -0.23 -0.01 -0.36 -0.02 9 1 -0.13 0.00 0.07 -0.11 0.04 0.08 0.01 0.03 0.17 10 1 -0.13 -0.00 -0.07 -0.11 -0.04 -0.08 -0.01 0.03 0.17 11 1 0.13 0.00 -0.07 -0.11 -0.04 0.08 -0.01 0.03 -0.17 12 1 0.13 -0.00 0.07 -0.11 0.04 -0.08 0.01 0.03 -0.17 13 1 -0.42 -0.00 -0.00 0.40 -0.00 -0.00 0.00 0.08 0.33 14 1 0.15 -0.26 0.21 -0.18 0.24 -0.23 0.01 -0.36 0.02 15 1 0.15 0.26 -0.21 -0.18 -0.24 0.23 -0.01 -0.36 0.02 7 8 9 A1 A2 B1 Frequencies -- 437.7683 819.0240 830.5370 Red. masses -- 3.3706 1.0805 1.0926 Frc consts -- 0.3806 0.4270 0.4440 IR Inten -- 0.0217 0.0000 0.7742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.24 0.07 -0.03 -0.00 0.00 0.04 0.00 -0.00 2 6 0.00 0.18 0.02 -0.05 -0.00 0.00 0.04 0.00 -0.00 3 8 0.00 -0.00 -0.15 0.00 0.00 -0.00 -0.03 0.00 0.00 4 6 -0.00 -0.18 0.02 0.05 0.00 0.00 0.04 -0.00 -0.00 5 6 0.00 -0.24 0.07 0.03 0.00 0.00 0.04 -0.00 -0.00 6 1 0.00 -0.18 -0.02 -0.13 0.00 -0.00 -0.14 -0.00 0.00 7 1 0.00 -0.31 0.06 -0.13 -0.22 0.22 -0.13 -0.22 0.23 8 1 -0.00 -0.31 0.06 -0.13 0.22 -0.22 -0.13 0.22 -0.23 9 1 0.00 -0.28 0.02 -0.16 -0.14 0.29 -0.15 -0.17 0.26 10 1 -0.00 -0.28 0.02 -0.16 0.14 -0.29 -0.15 0.17 -0.26 11 1 0.00 0.28 0.02 0.16 -0.14 -0.29 -0.15 0.17 0.26 12 1 -0.00 0.28 0.02 0.16 0.14 0.29 -0.15 -0.17 -0.26 13 1 -0.00 0.18 -0.02 0.13 -0.00 -0.00 -0.14 0.00 0.00 14 1 -0.00 0.31 0.06 0.13 0.22 0.22 -0.13 -0.22 -0.23 15 1 0.00 0.31 0.06 0.13 -0.22 -0.22 -0.13 0.22 0.23 10 11 12 A1 B2 A1 Frequencies -- 853.7639 941.6284 1047.5124 Red. masses -- 1.9406 2.1428 2.9591 Frc consts -- 0.8334 1.1194 1.9130 IR Inten -- 8.2948 5.6797 12.6631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.09 -0.03 0.00 0.16 0.03 0.00 -0.13 -0.09 2 6 -0.00 0.06 -0.10 -0.00 -0.06 -0.09 -0.00 0.23 0.04 3 8 0.00 -0.00 0.17 -0.00 -0.14 0.00 -0.00 -0.00 0.12 4 6 0.00 -0.06 -0.10 0.00 -0.06 0.09 0.00 -0.23 0.04 5 6 0.00 -0.09 -0.03 0.00 0.16 -0.03 -0.00 0.13 -0.09 6 1 -0.00 -0.36 0.42 -0.00 0.39 -0.41 0.00 0.18 -0.18 7 1 -0.03 0.24 0.01 0.04 -0.08 -0.08 0.02 0.13 -0.13 8 1 0.03 0.24 0.01 -0.04 -0.08 -0.08 -0.02 0.13 -0.13 9 1 -0.01 0.10 -0.08 -0.00 -0.21 0.08 -0.02 -0.36 0.09 10 1 0.01 0.10 -0.08 0.00 -0.21 0.08 0.02 -0.36 0.09 11 1 -0.01 -0.10 -0.08 0.00 -0.21 -0.08 -0.02 0.36 0.09 12 1 0.01 -0.10 -0.08 -0.00 -0.21 -0.08 0.02 0.36 0.09 13 1 0.00 0.36 0.42 -0.00 0.39 0.41 -0.00 -0.18 -0.18 14 1 0.03 -0.24 0.01 0.04 -0.08 0.08 -0.02 -0.13 -0.13 15 1 -0.03 -0.24 0.01 -0.04 -0.08 0.08 0.02 -0.13 -0.13 13 14 15 B2 B2 A2 Frequencies -- 1094.0393 1140.7051 1168.0415 Red. masses -- 2.1785 5.0732 1.4726 Frc consts -- 1.5363 3.8894 1.1837 IR Inten -- 18.6275 205.8020 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.15 -0.00 0.06 -0.03 -0.08 0.00 -0.00 2 6 0.00 -0.10 -0.13 0.00 -0.24 0.17 0.12 0.00 0.00 3 8 0.00 0.08 0.00 -0.00 0.36 -0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.10 0.13 0.00 -0.24 -0.17 -0.12 0.00 0.00 5 6 -0.00 0.01 -0.15 -0.00 0.06 0.03 0.08 -0.00 -0.00 6 1 0.00 -0.21 0.23 0.00 0.20 -0.22 -0.16 -0.00 0.00 7 1 -0.04 0.38 -0.09 0.06 -0.18 -0.06 -0.07 -0.16 0.20 8 1 0.04 0.38 -0.09 -0.06 -0.18 -0.06 -0.07 0.16 -0.20 9 1 -0.00 -0.05 0.14 -0.02 -0.27 -0.09 0.11 -0.21 -0.32 10 1 0.00 -0.05 0.14 0.02 -0.27 -0.09 0.11 0.21 0.32 11 1 0.00 -0.05 -0.14 0.02 -0.27 0.09 -0.11 -0.21 0.32 12 1 -0.00 -0.05 -0.14 -0.02 -0.27 0.09 -0.11 0.21 -0.32 13 1 0.00 -0.21 -0.23 0.00 0.20 0.22 0.16 0.00 0.00 14 1 -0.04 0.38 0.09 0.06 -0.18 0.06 0.07 0.16 0.20 15 1 0.04 0.38 0.09 -0.06 -0.18 0.06 0.07 -0.16 -0.20 16 17 18 A1 B1 A2 Frequencies -- 1175.6311 1195.9376 1295.9950 Red. masses -- 2.4084 1.6100 1.0919 Frc consts -- 1.9612 1.3567 1.0805 IR Inten -- 20.8186 11.0332 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.12 -0.08 -0.00 0.00 -0.06 -0.00 -0.00 2 6 -0.00 -0.02 0.18 0.13 0.00 -0.00 0.02 -0.00 0.00 3 8 0.00 -0.00 -0.14 -0.08 -0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 0.02 0.18 0.13 0.00 0.00 -0.02 0.00 0.00 5 6 -0.00 -0.04 -0.12 -0.08 -0.00 -0.00 0.06 0.00 -0.00 6 1 0.00 -0.25 0.25 0.17 -0.00 0.00 -0.08 -0.00 0.00 7 1 -0.07 0.35 -0.03 0.07 0.16 -0.20 -0.04 -0.10 0.13 8 1 0.07 0.35 -0.03 0.07 -0.16 0.20 -0.04 0.10 -0.13 9 1 0.01 -0.01 0.16 -0.12 0.15 0.33 -0.00 0.46 -0.02 10 1 -0.01 -0.01 0.16 -0.12 -0.15 -0.33 -0.00 -0.46 0.02 11 1 0.01 0.01 0.16 -0.12 -0.15 0.33 0.00 0.46 0.02 12 1 -0.01 0.01 0.16 -0.12 0.15 -0.33 0.00 -0.46 -0.02 13 1 -0.00 0.25 0.25 0.17 -0.00 -0.00 0.08 0.00 0.00 14 1 0.07 -0.35 -0.03 0.07 0.16 0.20 0.04 0.10 0.13 15 1 -0.07 -0.35 -0.03 0.07 -0.16 -0.20 0.04 -0.10 -0.13 19 20 21 B1 B2 A1 Frequencies -- 1301.1390 1381.7031 1405.8679 Red. masses -- 1.1154 1.2157 1.2294 Frc consts -- 1.1126 1.3674 1.4316 IR Inten -- 4.2346 34.2238 0.6966 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.00 -0.00 -0.00 0.00 -0.04 -0.00 -0.07 -0.06 2 6 -0.01 -0.00 0.00 0.00 -0.09 -0.01 -0.00 -0.04 -0.00 3 8 -0.05 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 4 6 -0.01 -0.00 -0.00 0.00 -0.09 0.01 0.00 0.04 -0.00 5 6 0.06 -0.00 0.00 -0.00 0.00 0.04 0.00 0.07 -0.06 6 1 -0.08 0.00 -0.00 -0.00 0.11 -0.14 -0.00 -0.21 0.36 7 1 -0.03 -0.10 0.13 0.08 0.05 -0.08 -0.13 -0.30 0.13 8 1 -0.03 0.10 -0.13 -0.08 0.05 -0.08 0.13 -0.30 0.13 9 1 -0.02 0.47 0.00 0.00 0.46 0.01 -0.02 -0.18 0.03 10 1 -0.02 -0.47 -0.00 -0.00 0.46 0.01 0.02 -0.18 0.03 11 1 -0.02 -0.47 0.00 -0.00 0.46 -0.01 -0.02 0.18 0.03 12 1 -0.02 0.47 -0.00 0.00 0.46 -0.01 0.02 0.18 0.03 13 1 -0.08 0.00 0.00 -0.00 0.11 0.14 0.00 0.21 0.36 14 1 -0.03 -0.10 -0.13 0.08 0.05 0.08 0.13 0.30 0.13 15 1 -0.03 0.10 0.13 -0.08 0.05 0.08 -0.13 0.30 0.13 22 23 24 B2 A1 A2 Frequencies -- 1412.8699 1445.0579 1484.2243 Red. masses -- 1.2812 1.4655 1.0395 Frc consts -- 1.5069 1.8030 1.3492 IR Inten -- 23.5613 5.7084 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.09 0.05 -0.00 -0.06 -0.01 0.03 -0.00 -0.00 2 6 -0.00 -0.03 -0.01 -0.00 0.12 0.04 0.02 0.00 0.00 3 8 -0.00 -0.01 0.00 -0.00 0.00 -0.05 0.00 -0.00 0.00 4 6 -0.00 -0.03 0.01 0.00 -0.12 0.04 -0.02 -0.00 0.00 5 6 -0.00 0.09 -0.05 0.00 0.06 -0.01 -0.03 0.00 -0.00 6 1 0.00 -0.18 0.37 -0.00 -0.05 0.16 0.50 0.00 -0.00 7 1 -0.10 -0.35 0.10 0.02 -0.18 -0.04 0.03 -0.34 -0.07 8 1 0.10 -0.35 0.10 -0.02 -0.18 -0.04 0.03 0.34 0.07 9 1 0.00 0.13 0.02 0.06 0.43 -0.06 0.00 0.01 -0.03 10 1 -0.00 0.13 0.02 -0.06 0.43 -0.06 0.00 -0.01 0.03 11 1 -0.00 0.13 -0.02 0.06 -0.43 -0.06 -0.00 0.01 0.03 12 1 0.00 0.13 -0.02 -0.06 -0.43 -0.06 -0.00 -0.01 -0.03 13 1 0.00 -0.18 -0.37 0.00 0.05 0.16 -0.50 -0.00 -0.00 14 1 -0.10 -0.35 -0.10 -0.02 0.18 -0.04 -0.03 0.34 -0.07 15 1 0.10 -0.35 -0.10 0.02 0.18 -0.04 -0.03 -0.34 0.07 25 26 27 B1 B2 A1 Frequencies -- 1484.3502 1498.6862 1501.6308 Red. masses -- 1.0386 1.0491 1.0459 Frc consts -- 1.3483 1.3883 1.3895 IR Inten -- 13.1770 3.3531 3.7595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 -0.00 -0.00 -0.01 0.03 -0.00 0.01 -0.03 2 6 -0.02 0.00 0.00 -0.00 -0.02 -0.02 -0.00 0.02 0.01 3 8 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.01 4 6 -0.02 0.00 -0.00 -0.00 -0.02 0.02 0.00 -0.02 0.01 5 6 -0.03 -0.00 0.00 -0.00 -0.01 -0.03 0.00 -0.01 -0.03 6 1 0.50 0.00 -0.00 0.00 0.10 -0.19 -0.00 0.11 -0.20 7 1 0.03 -0.34 -0.07 -0.24 0.07 0.32 -0.26 0.07 0.34 8 1 0.03 0.34 0.07 0.24 0.07 0.32 0.26 0.07 0.34 9 1 0.00 0.02 -0.03 0.14 0.04 -0.19 0.10 0.04 -0.14 10 1 0.00 -0.02 0.03 -0.14 0.04 -0.19 -0.10 0.04 -0.14 11 1 0.00 -0.02 -0.03 -0.14 0.04 0.19 0.10 -0.04 -0.14 12 1 0.00 0.02 0.03 0.14 0.04 0.19 -0.10 -0.04 -0.14 13 1 0.50 0.00 0.00 0.00 0.10 0.19 0.00 -0.11 -0.20 14 1 0.03 -0.34 0.07 -0.24 0.07 -0.32 0.26 -0.07 0.34 15 1 0.03 0.34 -0.07 0.24 0.07 -0.32 -0.26 -0.07 0.34 28 29 30 B2 A1 B2 Frequencies -- 1515.3328 1530.9810 2948.5548 Red. masses -- 1.0859 1.0887 1.0541 Frc consts -- 1.4691 1.5034 5.3993 IR Inten -- 1.7369 2.7933 11.3320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.02 0.00 0.00 -0.01 -0.00 0.00 -0.00 2 6 0.00 -0.00 0.06 0.00 0.02 -0.05 0.00 0.00 0.05 3 8 -0.00 -0.01 -0.00 -0.00 0.00 -0.02 0.00 -0.00 0.00 4 6 0.00 -0.00 -0.06 -0.00 -0.02 -0.05 0.00 0.00 -0.05 5 6 -0.00 -0.01 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 0.00 6 1 0.00 0.05 -0.11 0.00 0.04 -0.08 0.00 -0.02 -0.02 7 1 -0.14 0.03 0.18 -0.09 0.01 0.12 -0.01 0.00 -0.00 8 1 0.14 0.03 0.18 0.09 0.01 0.12 0.01 0.00 -0.00 9 1 -0.27 0.04 0.34 -0.28 0.12 0.36 0.41 0.00 0.28 10 1 0.27 0.04 0.34 0.28 0.12 0.36 -0.41 0.00 0.28 11 1 0.27 0.04 -0.34 -0.28 -0.12 0.36 -0.41 0.00 -0.28 12 1 -0.27 0.04 -0.34 0.28 -0.12 0.36 0.41 0.00 -0.28 13 1 0.00 0.05 0.11 -0.00 -0.04 -0.08 0.00 -0.02 0.02 14 1 -0.14 0.03 -0.18 0.09 -0.01 0.12 -0.01 0.00 0.00 15 1 0.14 0.03 -0.18 -0.09 -0.01 0.12 0.01 0.00 0.00 31 32 33 A1 B1 A2 Frequencies -- 2960.0146 2974.1645 2976.7584 Red. masses -- 1.0546 1.1054 1.1080 Frc consts -- 5.4440 5.7608 5.7846 IR Inten -- 112.0817 112.3859 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 2 6 -0.00 -0.00 -0.05 -0.07 0.00 0.00 0.07 -0.00 -0.00 3 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 0.00 0.00 -0.05 -0.07 0.00 -0.00 -0.07 0.00 -0.00 5 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 6 1 -0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 7 1 -0.01 -0.00 -0.00 -0.04 -0.00 -0.03 -0.04 -0.00 -0.03 8 1 0.01 -0.00 -0.00 -0.04 0.00 0.03 -0.04 0.00 0.03 9 1 0.41 0.01 0.28 0.40 0.00 0.30 0.40 -0.00 0.29 10 1 -0.41 0.01 0.28 0.40 -0.00 -0.30 0.40 0.00 -0.29 11 1 0.41 -0.01 0.28 0.40 -0.00 0.30 -0.40 -0.00 -0.29 12 1 -0.41 -0.01 0.28 0.40 0.00 -0.30 -0.40 0.00 0.29 13 1 0.00 0.03 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 0.01 0.00 -0.00 -0.04 -0.00 0.03 0.04 0.00 -0.03 15 1 -0.01 0.00 -0.00 -0.04 0.00 -0.03 0.04 -0.00 0.03 34 35 36 B2 A1 B2 Frequencies -- 3032.6015 3033.1021 3096.0336 Red. masses -- 1.0347 1.0347 1.1013 Frc consts -- 5.6065 5.6084 6.2198 IR Inten -- 33.5879 7.1783 16.8704 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 -0.00 0.03 0.02 0.00 -0.04 0.05 2 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 0.00 -0.03 0.02 0.00 -0.03 0.02 0.00 -0.04 -0.05 6 1 -0.00 0.36 0.23 -0.00 0.36 0.23 0.00 0.47 0.29 7 1 -0.32 -0.01 -0.23 -0.32 -0.01 -0.23 0.26 -0.00 0.17 8 1 0.32 -0.01 -0.23 0.32 -0.01 -0.23 -0.26 -0.00 0.17 9 1 0.00 -0.00 0.00 0.01 -0.00 0.01 0.02 -0.00 0.01 10 1 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.02 -0.00 0.01 11 1 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.02 -0.00 -0.01 12 1 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.02 -0.00 -0.01 13 1 -0.00 0.36 -0.23 0.00 -0.36 0.23 0.00 0.47 -0.29 14 1 -0.32 -0.01 0.23 0.32 0.01 -0.23 0.26 -0.00 -0.17 15 1 0.32 -0.01 0.23 -0.32 0.01 -0.23 -0.26 -0.00 -0.17 37 38 39 A1 A2 B1 Frequencies -- 3096.2837 3101.9235 3102.0797 Red. masses -- 1.1012 1.1033 1.1031 Frc consts -- 6.2200 6.2546 6.2543 IR Inten -- 39.3856 0.0000 58.5697 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 -0.05 0.07 0.00 -0.00 -0.07 -0.00 0.00 2 6 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 3 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 5 6 0.00 -0.04 -0.05 -0.07 -0.00 -0.00 -0.07 -0.00 -0.00 6 1 0.00 0.47 0.29 -0.01 0.00 0.00 -0.01 0.00 0.00 7 1 0.26 -0.00 0.17 0.40 0.01 0.29 0.40 0.01 0.29 8 1 -0.26 -0.00 0.17 0.40 -0.01 -0.29 0.40 -0.01 -0.29 9 1 0.02 0.00 0.02 0.04 -0.00 0.03 0.04 -0.00 0.03 10 1 -0.02 0.00 0.02 0.04 0.00 -0.03 0.04 0.00 -0.03 11 1 0.02 -0.00 0.02 -0.04 -0.00 -0.03 0.04 0.00 0.03 12 1 -0.02 -0.00 0.02 -0.04 0.00 0.03 0.04 -0.00 -0.03 13 1 -0.00 -0.47 0.29 0.01 -0.00 0.00 -0.01 0.00 -0.00 14 1 -0.26 0.00 0.17 -0.40 -0.01 0.29 0.40 0.01 -0.29 15 1 0.26 0.00 0.17 -0.40 0.01 -0.29 0.40 -0.01 0.29 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 74.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 99.658543 810.254903 864.776430 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) 0.86911 0.10690 0.10016 Rotational constants (GHZ): 18.10925 2.22737 2.08695 Zero-point vibrational energy 356572.4 (Joules/Mol) 85.22284 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 144.69 154.17 278.52 352.02 359.41 (Kelvin) 625.20 629.85 1178.39 1194.96 1228.38 1354.79 1507.14 1574.08 1641.22 1680.55 1691.47 1720.69 1864.65 1872.05 1987.96 2022.73 2032.80 2079.12 2135.47 2135.65 2156.28 2160.51 2180.23 2202.74 4242.31 4258.80 4279.16 4282.89 4363.24 4363.96 4454.50 4454.86 4462.98 4463.20 Zero-point correction= 0.135811 (Hartree/Particle) Thermal correction to Energy= 0.142667 Thermal correction to Enthalpy= 0.143612 Thermal correction to Gibbs Free Energy= 0.106307 Sum of electronic and zero-point Energies= -233.606333 Sum of electronic and thermal Energies= -233.599477 Sum of electronic and thermal Enthalpies= -233.598533 Sum of electronic and thermal Free Energies= -233.635838 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.525 22.923 78.515 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.823 Rotational 0.889 2.981 24.371 Vibrational 87.748 16.961 15.320 Vibration 1 0.604 1.949 3.443 Vibration 2 0.606 1.944 3.320 Vibration 3 0.635 1.849 2.193 Vibration 4 0.660 1.772 1.769 Vibration 5 0.663 1.763 1.732 Vibration 6 0.795 1.395 0.844 Vibration 7 0.798 1.388 0.834 Q Log10(Q) Ln(Q) Total Bot 0.126577D-48 -48.897645 -112.590987 Total V=0 0.372506D+14 13.571133 31.248688 Vib (Bot) 0.106801D-60 -60.971425 -140.391895 Vib (Bot) 1 0.204058D+01 0.309754 0.713234 Vib (Bot) 2 0.191254D+01 0.281610 0.648430 Vib (Bot) 3 0.103252D+01 0.013899 0.032005 Vib (Bot) 4 0.799715D+00 -0.097065 -0.223500 Vib (Bot) 5 0.781370D+00 -0.107143 -0.246707 Vib (Bot) 6 0.399554D+00 -0.398425 -0.917407 Vib (Bot) 7 0.395592D+00 -0.402753 -0.927373 Vib (V=0) 0.314306D+02 1.497352 3.447781 Vib (V=0) 1 0.260094D+01 0.415131 0.955874 Vib (V=0) 2 0.247681D+01 0.393893 0.906973 Vib (V=0) 3 0.164722D+01 0.216750 0.499086 Vib (V=0) 4 0.144316D+01 0.159313 0.366833 Vib (V=0) 5 0.142765D+01 0.154622 0.356031 Vib (V=0) 6 0.114003D+01 0.056918 0.131058 Vib (V=0) 7 0.113757D+01 0.055977 0.128893 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250579D+08 7.398945 17.036701 Rotational 0.472972D+05 4.674836 10.764207 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022541 -0.000000000 -0.000068161 2 6 0.000003599 0.000000000 0.000063267 3 8 -0.000020375 0.000000000 0.000014407 4 6 -0.000058449 -0.000000000 -0.000024482 5 6 0.000071777 0.000000000 0.000001468 6 1 -0.000041153 -0.000000000 -0.000006513 7 1 -0.000015853 0.000008507 -0.000004504 8 1 -0.000015853 -0.000008507 -0.000004504 9 1 0.000021376 0.000003529 -0.000003403 10 1 0.000021376 -0.000003529 -0.000003403 11 1 0.000010334 0.000003529 -0.000019019 12 1 0.000010334 -0.000003529 -0.000019019 13 1 -0.000007578 0.000000000 0.000040971 14 1 -0.000001038 -0.000008507 0.000016447 15 1 -0.000001038 0.000008507 0.000016447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071777 RMS 0.000023914 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053834 RMS 0.000016934 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 --- 0.00229 0.00232 0.00563 0.00568 0.04364 Eigenvalues --- 0.04372 0.04459 0.04461 0.04764 0.05015 Eigenvalues --- 0.06025 0.06234 0.09851 0.10153 0.11949 Eigenvalues --- 0.12197 0.12308 0.12322 0.13349 0.13438 Eigenvalues --- 0.16384 0.16511 0.21539 0.23594 0.23971 Eigenvalues --- 0.29730 0.30000 0.30099 0.30744 0.30749 Eigenvalues --- 0.32035 0.33402 0.33412 0.33433 0.33454 Eigenvalues --- 0.34283 0.34345 0.35990 0.39614 Angle between quadratic step and forces= 26.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022906 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.91D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86436 -0.00001 0.00000 0.00007 0.00007 2.86443 R2 2.06473 -0.00001 0.00000 -0.00003 -0.00003 2.06470 R3 2.06287 -0.00001 0.00000 -0.00005 -0.00005 2.06282 R4 2.06287 -0.00001 0.00000 -0.00005 -0.00005 2.06282 R5 2.68067 -0.00005 0.00000 -0.00014 -0.00014 2.68052 R6 2.07885 -0.00001 0.00000 -0.00003 -0.00003 2.07882 R7 2.07885 -0.00001 0.00000 -0.00003 -0.00003 2.07882 R8 2.68067 -0.00005 0.00000 -0.00014 -0.00014 2.68052 R9 2.86436 -0.00001 0.00000 0.00007 0.00007 2.86443 R10 2.07885 -0.00001 0.00000 -0.00003 -0.00003 2.07882 R11 2.07885 -0.00001 0.00000 -0.00003 -0.00003 2.07882 R12 2.06473 -0.00001 0.00000 -0.00003 -0.00003 2.06470 R13 2.06287 -0.00001 0.00000 -0.00005 -0.00005 2.06282 R14 2.06287 -0.00001 0.00000 -0.00005 -0.00005 2.06282 A1 1.92510 -0.00005 0.00000 -0.00044 -0.00044 1.92467 A2 1.93122 -0.00001 0.00000 -0.00004 -0.00004 1.93118 A3 1.93122 -0.00001 0.00000 -0.00004 -0.00004 1.93118 A4 1.89249 0.00003 0.00000 0.00020 0.00020 1.89270 A5 1.89249 0.00003 0.00000 0.00020 0.00020 1.89270 A6 1.89019 0.00001 0.00000 0.00013 0.00013 1.89032 A7 1.89999 0.00000 0.00000 0.00007 0.00007 1.90006 A8 1.93053 -0.00001 0.00000 -0.00017 -0.00017 1.93036 A9 1.93053 -0.00001 0.00000 -0.00017 -0.00017 1.93036 A10 1.91521 0.00000 0.00000 0.00004 0.00004 1.91525 A11 1.91521 0.00000 0.00000 0.00004 0.00004 1.91525 A12 1.87232 0.00002 0.00000 0.00020 0.00020 1.87251 A13 1.97654 -0.00003 0.00000 -0.00007 -0.00007 1.97647 A14 1.89999 0.00000 0.00000 0.00007 0.00007 1.90006 A15 1.91521 0.00000 0.00000 0.00004 0.00004 1.91525 A16 1.91521 0.00000 0.00000 0.00004 0.00004 1.91525 A17 1.93053 -0.00001 0.00000 -0.00017 -0.00017 1.93036 A18 1.93053 -0.00001 0.00000 -0.00017 -0.00017 1.93036 A19 1.87232 0.00002 0.00000 0.00020 0.00020 1.87251 A20 1.92510 -0.00005 0.00000 -0.00044 -0.00044 1.92467 A21 1.93122 -0.00001 0.00000 -0.00004 -0.00004 1.93118 A22 1.93122 -0.00001 0.00000 -0.00004 -0.00004 1.93118 A23 1.89249 0.00003 0.00000 0.00020 0.00020 1.89270 A24 1.89249 0.00003 0.00000 0.00020 0.00020 1.89270 A25 1.89019 0.00001 0.00000 0.00013 0.00013 1.89032 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.03597 -0.00000 0.00000 -0.00001 -0.00001 -1.03599 D3 1.03597 0.00000 0.00000 0.00001 0.00001 1.03599 D4 -1.04757 -0.00000 0.00000 -0.00005 -0.00005 -1.04762 D5 1.05806 -0.00000 0.00000 -0.00007 -0.00007 1.05799 D6 3.13000 -0.00000 0.00000 -0.00004 -0.00004 3.12996 D7 1.04757 0.00000 0.00000 0.00005 0.00005 1.04762 D8 -3.13000 0.00000 0.00000 0.00004 0.00004 -3.12996 D9 -1.05806 0.00000 0.00000 0.00007 0.00007 -1.05799 D10 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D11 1.02657 0.00001 0.00000 0.00014 0.00014 1.02671 D12 -1.02657 -0.00001 0.00000 -0.00014 -0.00014 -1.02671 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -1.02657 -0.00001 0.00000 -0.00014 -0.00014 -1.02671 D15 1.02657 0.00001 0.00000 0.00014 0.00014 1.02671 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 -1.04757 -0.00000 0.00000 -0.00005 -0.00005 -1.04762 D18 1.04757 0.00000 0.00000 0.00005 0.00005 1.04762 D19 1.03597 0.00000 0.00000 0.00001 0.00001 1.03599 D20 3.13000 -0.00000 0.00000 -0.00004 -0.00004 3.12996 D21 -1.05806 0.00000 0.00000 0.00007 0.00007 -1.05799 D22 -1.03597 -0.00000 0.00000 -0.00001 -0.00001 -1.03599 D23 1.05806 -0.00000 0.00000 -0.00007 -0.00007 1.05799 D24 -3.13000 0.00000 0.00000 0.00004 0.00004 -3.12996 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001055 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-5.920073D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5158 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4185 -DE/DX = 0.0 ! ! R6 R(2,11) 1.1001 -DE/DX = 0.0 ! ! R7 R(2,12) 1.1001 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4185 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5158 -DE/DX = 0.0 ! ! R10 R(4,9) 1.1001 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1001 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0926 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0916 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0916 -DE/DX = 0.0 ! ! A1 A(2,1,13) 110.3004 -DE/DX = -0.0001 ! ! A2 A(2,1,14) 110.6507 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.6507 -DE/DX = 0.0 ! ! A4 A(13,1,14) 108.4319 -DE/DX = 0.0 ! ! A5 A(13,1,15) 108.4319 -DE/DX = 0.0 ! ! A6 A(14,1,15) 108.3001 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8614 -DE/DX = 0.0 ! ! A8 A(1,2,11) 110.6112 -DE/DX = 0.0 ! ! A9 A(1,2,12) 110.6112 -DE/DX = 0.0 ! ! A10 A(3,2,11) 109.7335 -DE/DX = 0.0 ! ! A11 A(3,2,12) 109.7335 -DE/DX = 0.0 ! ! A12 A(11,2,12) 107.276 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.2472 -DE/DX = 0.0 ! ! A14 A(3,4,5) 108.8614 -DE/DX = 0.0 ! ! A15 A(3,4,9) 109.7335 -DE/DX = 0.0 ! ! A16 A(3,4,10) 109.7335 -DE/DX = 0.0 ! ! A17 A(5,4,9) 110.6112 -DE/DX = 0.0 ! ! A18 A(5,4,10) 110.6112 -DE/DX = 0.0 ! ! A19 A(9,4,10) 107.276 -DE/DX = 0.0 ! ! A20 A(4,5,6) 110.3004 -DE/DX = -0.0001 ! ! A21 A(4,5,7) 110.6507 -DE/DX = 0.0 ! ! A22 A(4,5,8) 110.6507 -DE/DX = 0.0 ! ! A23 A(6,5,7) 108.4319 -DE/DX = 0.0 ! ! A24 A(6,5,8) 108.4319 -DE/DX = 0.0 ! ! A25 A(7,5,8) 108.3001 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(13,1,2,11) -59.3568 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) 59.3568 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -60.0211 -DE/DX = 0.0 ! ! D5 D(14,1,2,11) 60.6221 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) 179.3358 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 60.0211 -DE/DX = 0.0 ! ! D8 D(15,1,2,11) -179.3358 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) -60.6221 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 58.8183 -DE/DX = 0.0 ! ! D12 D(12,2,3,4) -58.8183 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -180.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -58.8183 -DE/DX = 0.0 ! ! D15 D(2,3,4,10) 58.8183 -DE/DX = 0.0 ! ! D16 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,7) -60.0211 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 60.0211 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 59.3568 -DE/DX = 0.0 ! ! D20 D(9,4,5,7) 179.3358 -DE/DX = 0.0 ! ! D21 D(9,4,5,8) -60.6221 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -59.3568 -DE/DX = 0.0 ! ! D23 D(10,4,5,7) 60.6221 -DE/DX = 0.0 ! ! D24 D(10,4,5,8) -179.3358 -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 0.454758D+00 0.115588D+01 0.385560D+01 x -0.371308D+00 -0.943772D+00 -0.314808D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.262555D+00 0.667347D+00 0.222603D+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 0.567352D+02 0.840730D+01 0.935438D+01 aniso 0.158980D+02 0.235584D+01 0.262122D+01 xx 0.579574D+02 0.858840D+01 0.955588D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.497095D+02 0.736619D+01 0.819599D+01 zx 0.647921D+01 0.960119D+00 0.106828D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.625389D+02 0.926730D+01 0.103113D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.18758294 -0.00000001 -0.03877667 6 2.45202768 -0.00000000 1.71531806 8 4.69058296 0.00000001 0.24058577 6 6.92913823 0.00000002 1.71531806 6 9.19358297 0.00000003 -0.03877667 1 10.94576538 0.00000004 1.05344793 1 9.17804828 -1.67206785 -1.24682825 1 9.17804826 1.67206792 -1.24682825 1 6.95793326 1.67406958 2.94749922 1 6.95793327 -1.67406954 2.94749922 1 2.42323264 1.67406956 2.94749922 1 2.42323265 -1.67406956 2.94749922 1 -1.56459947 -0.00000002 1.05344793 1 0.20311763 1.67206787 -1.24682825 1 0.20311765 -1.67206790 -1.24682825 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.454758D+00 0.115588D+01 0.385560D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.454758D+00 0.115588D+01 0.385560D+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 0.567352D+02 0.840730D+01 0.935438D+01 aniso 0.158980D+02 0.235584D+01 0.262122D+01 xx 0.671204D+02 0.994621D+01 0.110667D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.497095D+02 0.736619D+01 0.819599D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.533759D+02 0.790949D+01 0.880049D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C4H10O1\ESSELMAN\09-Aug -2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C4H10O diethyl ether\\0,1\C,0.0740647436,-0.0000000061,0 .0692021458\C,0.0080051338,0.0000000064,1.5835160025\O,1.3291195168,0. 0000000114,2.1001705766\C,1.3758546597,0.0000000232,3.5179473533\C,2.8 255833255,0.0000000276,3.9604370415\H,2.8889921593,0.0000000367,5.0512 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PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 6 minutes 5.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 23.4 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 9 16:15:59 2026.