Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/198837/Gau-1528661.inp" -scrdir="/scratch/webmo-1704971/198837/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1528662. 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 19-Dec-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- C2H6O ethanol ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 2 B4 1 A3 3 D2 0 H 2 B5 1 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.53181 B2 1.40842 B3 0.9423 B4 1.11657 B5 1.11657 B6 1.11455 B7 1.1146 B8 1.1146 A1 109.44457 A2 107.48004 A3 111.28312 A4 111.28312 A5 110.8283 A6 111.04957 A7 111.04957 D1 -180. D2 119.2054 D3 -119.2054 D4 -180. D5 -60.08385 D6 60.08385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5318 estimate D2E/DX2 ! ! R2 R(1,7) 1.1145 estimate D2E/DX2 ! ! R3 R(1,8) 1.1146 estimate D2E/DX2 ! ! R4 R(1,9) 1.1146 estimate D2E/DX2 ! ! R5 R(2,3) 1.4084 estimate D2E/DX2 ! ! R6 R(2,5) 1.1166 estimate D2E/DX2 ! ! R7 R(2,6) 1.1166 estimate D2E/DX2 ! ! R8 R(3,4) 0.9423 estimate D2E/DX2 ! ! A1 A(2,1,7) 110.8283 estimate D2E/DX2 ! ! A2 A(2,1,8) 111.0496 estimate D2E/DX2 ! ! A3 A(2,1,9) 111.0496 estimate D2E/DX2 ! ! A4 A(7,1,8) 107.898 estimate D2E/DX2 ! ! A5 A(7,1,9) 107.898 estimate D2E/DX2 ! ! A6 A(8,1,9) 107.9806 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4446 estimate D2E/DX2 ! ! A8 A(1,2,5) 111.2831 estimate D2E/DX2 ! ! A9 A(1,2,6) 111.2831 estimate D2E/DX2 ! ! A10 A(3,2,5) 107.9326 estimate D2E/DX2 ! ! A11 A(3,2,6) 107.9326 estimate D2E/DX2 ! ! A12 A(5,2,6) 108.848 estimate D2E/DX2 ! ! A13 A(2,3,4) 107.48 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(7,1,2,5) -60.7946 estimate D2E/DX2 ! ! D3 D(7,1,2,6) 60.7946 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -60.0839 estimate D2E/DX2 ! ! D5 D(8,1,2,5) 59.1216 estimate D2E/DX2 ! ! D6 D(8,1,2,6) -179.2893 estimate D2E/DX2 ! ! D7 D(9,1,2,3) 60.0839 estimate D2E/DX2 ! ! D8 D(9,1,2,5) 179.2893 estimate D2E/DX2 ! ! D9 D(9,1,2,6) -59.1216 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -180.0 estimate D2E/DX2 ! ! D11 D(5,2,3,4) 58.7459 estimate D2E/DX2 ! ! D12 D(6,2,3,4) -58.7459 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= 43 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 1.531807 3 8 0 1.328093 0.000000 2.000664 4 1 0 1.295790 -0.000000 2.942413 5 1 0 -0.507666 0.908160 1.937098 6 1 0 -0.507666 -0.908160 1.937098 7 1 0 -1.041713 0.000000 -0.396298 8 1 0 0.518791 0.901618 -0.400336 9 1 0 0.518791 -0.901618 -0.400336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531807 0.000000 3 O 2.401351 1.408424 0.000000 4 H 3.215100 1.915432 0.942303 0.000000 5 H 2.198824 1.116575 2.049098 2.255630 0.000000 6 H 2.198824 1.116575 2.049098 2.255630 1.816320 7 H 1.114548 2.191519 3.370669 4.075649 2.560215 8 H 1.114598 2.194365 2.689365 3.548326 2.552892 9 H 1.114598 2.194365 2.689365 3.548326 3.129298 6 7 8 9 6 H 0.000000 7 H 2.560215 0.000000 8 H 3.129298 1.802249 0.000000 9 H 2.552892 1.802249 1.803235 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.180648 -0.431988 0.000000 2 6 0 0.000000 0.543976 -0.000000 3 8 0 1.207544 -0.180934 0.000000 4 1 0 1.912820 0.443982 0.000000 5 1 0 -0.011070 1.193485 -0.908160 6 1 0 -0.011070 1.193485 0.908160 7 1 0 -2.149805 0.118423 -0.000000 8 1 0 -1.158670 -1.086915 -0.901618 9 1 0 -1.158670 -1.086915 0.901618 --------------------------------------------------------------------- Rotational constants (GHZ): 35.5080949 9.1726809 8.0568074 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 85 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.4220808631 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 1.29D-04 NBF= 79 38 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 79 38 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 (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=35964070. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -155.095498572 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0047 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.12210 -10.22317 -10.16870 -1.03454 -0.74715 Alpha occ. eigenvalues -- -0.61342 -0.52438 -0.46834 -0.41158 -0.38542 Alpha occ. eigenvalues -- -0.37061 -0.33810 -0.27759 Alpha virt. eigenvalues -- -0.00151 0.02095 0.03769 0.04307 0.06818 Alpha virt. eigenvalues -- 0.07628 0.07949 0.12209 0.14054 0.14939 Alpha virt. eigenvalues -- 0.16501 0.17386 0.17562 0.21779 0.22333 Alpha virt. eigenvalues -- 0.23607 0.23996 0.24914 0.29789 0.33926 Alpha virt. eigenvalues -- 0.39664 0.42103 0.44594 0.47222 0.50046 Alpha virt. eigenvalues -- 0.51187 0.56909 0.57131 0.59853 0.60647 Alpha virt. eigenvalues -- 0.62792 0.67940 0.69669 0.72712 0.79547 Alpha virt. eigenvalues -- 0.88169 0.89709 0.97501 0.97956 1.00574 Alpha virt. eigenvalues -- 1.04762 1.06253 1.12913 1.18825 1.23125 Alpha virt. eigenvalues -- 1.26476 1.33153 1.34606 1.44618 1.49491 Alpha virt. eigenvalues -- 1.54883 1.56658 1.68423 1.69723 1.74990 Alpha virt. eigenvalues -- 1.78549 1.81774 1.97147 2.06790 2.08331 Alpha virt. eigenvalues -- 2.12823 2.17201 2.19153 2.21084 2.26719 Alpha virt. eigenvalues -- 2.30571 2.36021 2.38829 2.41373 2.48497 Alpha virt. eigenvalues -- 2.62484 2.65903 2.66624 2.70406 2.75752 Alpha virt. eigenvalues -- 2.80097 2.97781 3.15322 3.21962 3.24372 Alpha virt. eigenvalues -- 3.28111 3.35879 3.39697 3.40665 3.46511 Alpha virt. eigenvalues -- 3.46630 3.52542 3.57964 3.87965 4.14881 Alpha virt. eigenvalues -- 4.16377 4.17526 4.42490 5.00744 5.40346 Alpha virt. eigenvalues -- 5.83444 6.87477 6.98761 7.02850 7.14712 Alpha virt. eigenvalues -- 7.31132 23.86058 23.96959 49.95145 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.103743 0.225031 -0.110302 0.023082 -0.055915 -0.055915 2 C 0.225031 4.828615 0.236313 -0.027245 0.440724 0.440724 3 O -0.110302 0.236313 8.137024 0.261264 -0.053747 -0.053747 4 H 0.023082 -0.027245 0.261264 0.497697 -0.008294 -0.008294 5 H -0.055915 0.440724 -0.053747 -0.008294 0.650205 -0.060640 6 H -0.055915 0.440724 -0.053747 -0.008294 -0.060640 0.650205 7 H 0.397714 -0.032926 0.008557 -0.000624 -0.002839 -0.002839 8 H 0.413076 -0.041465 0.000599 -0.000273 -0.008046 0.007935 9 H 0.413076 -0.041465 0.000599 -0.000273 0.007935 -0.008046 7 8 9 1 C 0.397714 0.413076 0.413076 2 C -0.032926 -0.041465 -0.041465 3 O 0.008557 0.000599 0.000599 4 H -0.000624 -0.000273 -0.000273 5 H -0.002839 -0.008046 0.007935 6 H -0.002839 0.007935 -0.008046 7 H 0.574948 -0.028550 -0.028550 8 H -0.028550 0.562238 -0.030093 9 H -0.028550 -0.030093 0.562238 Mulliken charges: 1 1 C -0.353592 2 C -0.028306 3 O -0.426562 4 H 0.262960 5 H 0.090618 6 H 0.090618 7 H 0.115108 8 H 0.124578 9 H 0.124578 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010671 2 C 0.152930 3 O -0.163602 Electronic spatial extent (au): = 197.0129 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1685 Y= 1.6185 Z= -0.0000 Tot= 1.6273 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.3542 YY= -20.3128 ZZ= -20.5058 XY= 2.7712 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3701 YY= -0.5886 ZZ= -0.7815 XY= 2.7712 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.9100 YYY= 0.1790 ZZZ= 0.0000 XYY= 2.1527 XXY= 5.0637 XXZ= -0.0000 XZZ= 1.2605 YZZ= 0.0889 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -140.1761 YYYY= -65.2798 ZZZZ= -36.3780 XXXY= -4.9423 XXXZ= 0.0000 YYYX= -9.4979 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -36.9091 XXZZ= -34.8632 YYZZ= -15.2031 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.2504 N-N= 8.142208086310D+01 E-N=-5.254258202512D+02 KE= 1.543732174685D+02 Symmetry A' KE= 1.457746571967D+02 Symmetry A" KE= 8.598560271762D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000690522 0.000000000 -0.006343537 2 6 -0.015551572 0.000000000 0.000866175 3 8 0.014658776 0.000000000 -0.018989261 4 1 0.002668933 -0.000000000 0.021625860 5 1 -0.000636194 -0.010187965 -0.007672196 6 1 -0.000636194 0.010187965 -0.007672196 7 1 0.012115420 -0.000000000 0.005872551 8 1 -0.005964324 -0.010984497 0.006156302 9 1 -0.005964324 0.010984497 0.006156302 ------------------------------------------------------------------- Cartesian Forces: Max 0.021625860 RMS 0.009086520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021521952 RMS 0.007653463 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00345 0.01580 0.05172 0.05499 0.05528 Eigenvalues --- 0.05592 0.11563 0.13771 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22018 0.29257 0.31914 Eigenvalues --- 0.31914 0.32118 0.32118 0.32123 0.44253 Eigenvalues --- 0.59461 RFO step: Lambda=-6.23976123D-03 EMin= 3.45195849D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04402709 RMS(Int)= 0.00104004 Iteration 2 RMS(Cart)= 0.00070696 RMS(Int)= 0.00059986 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00059986 ClnCor: largest displacement from symmetrization is 1.02D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89470 -0.01184 0.00000 -0.03963 -0.03963 2.85507 R2 2.10619 -0.01341 0.00000 -0.04096 -0.04096 2.06523 R3 2.10628 -0.01387 0.00000 -0.04237 -0.04237 2.06391 R4 2.10628 -0.01387 0.00000 -0.04237 -0.04237 2.06391 R5 2.66154 0.01722 0.00000 0.03836 0.03836 2.69990 R6 2.11002 -0.01078 0.00000 -0.03314 -0.03314 2.07688 R7 2.11002 -0.01078 0.00000 -0.03314 -0.03314 2.07688 R8 1.78069 0.02152 0.00000 0.03582 0.03582 1.81651 A1 1.93432 -0.00105 0.00000 -0.00532 -0.00533 1.92898 A2 1.93818 -0.00132 0.00000 -0.00843 -0.00847 1.92971 A3 1.93818 -0.00132 0.00000 -0.00843 -0.00847 1.92971 A4 1.88317 0.00136 0.00000 0.00915 0.00913 1.89231 A5 1.88317 0.00136 0.00000 0.00915 0.00913 1.89231 A6 1.88462 0.00116 0.00000 0.00510 0.00505 1.88966 A7 1.91017 -0.00635 0.00000 -0.01979 -0.01939 1.89078 A8 1.94226 -0.00272 0.00000 -0.03243 -0.03279 1.90947 A9 1.94226 -0.00272 0.00000 -0.03243 -0.03279 1.90947 A10 1.88378 0.00648 0.00000 0.05518 0.05478 1.93856 A11 1.88378 0.00648 0.00000 0.05518 0.05478 1.93856 A12 1.89976 -0.00055 0.00000 -0.02023 -0.02290 1.87686 A13 1.87588 0.00607 0.00000 0.03651 0.03651 1.91239 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.06107 0.00225 0.00000 0.03554 0.03511 -1.02595 D3 1.06107 -0.00225 0.00000 -0.03554 -0.03511 1.02595 D4 -1.04866 0.00015 0.00000 0.00242 0.00241 -1.04625 D5 1.03187 0.00240 0.00000 0.03796 0.03752 1.06939 D6 -3.12919 -0.00210 0.00000 -0.03312 -0.03270 3.12129 D7 1.04866 -0.00015 0.00000 -0.00242 -0.00241 1.04625 D8 3.12919 0.00210 0.00000 0.03312 0.03270 -3.12129 D9 -1.03187 -0.00240 0.00000 -0.03796 -0.03752 -1.06939 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 1.02531 0.00313 0.00000 0.01750 0.01871 1.04402 D12 -1.02531 -0.00313 0.00000 -0.01750 -0.01871 -1.04402 Item Value Threshold Converged? Maximum Force 0.021522 0.000450 NO RMS Force 0.007653 0.000300 NO Maximum Displacement 0.120676 0.001800 NO RMS Displacement 0.044136 0.001200 NO Predicted change in Energy=-3.208798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000284 0.000000 0.016523 2 6 0 -0.009086 -0.000000 1.527334 3 8 0 1.344477 -0.000000 1.984632 4 1 0 1.359649 -0.000000 2.945770 5 1 0 -0.548463 0.886519 1.889336 6 1 0 -0.548463 -0.886519 1.889336 7 1 0 -1.021548 0.000000 -0.372572 8 1 0 0.514070 0.885098 -0.364124 9 1 0 0.514070 -0.885098 -0.364124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510837 0.000000 3 O 2.383661 1.428725 0.000000 4 H 3.229537 1.971141 0.961258 0.000000 5 H 2.143326 1.099040 2.092420 2.354328 0.000000 6 H 2.143326 1.099040 2.092420 2.354328 1.773038 7 H 1.092875 2.152840 3.339833 4.084298 2.475066 8 H 1.092176 2.152836 2.643790 3.528994 2.491397 9 H 1.092176 2.152836 2.643790 3.528994 3.057071 6 7 8 9 6 H 0.000000 7 H 2.475066 0.000000 8 H 3.057071 1.772454 0.000000 9 H 2.491397 1.772454 1.770195 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.175140 -0.398072 -0.000000 2 6 0 0.000000 0.551493 0.000000 3 8 0 1.201929 -0.220921 0.000000 4 1 0 1.962482 0.366936 0.000000 5 1 0 -0.053662 1.198867 -0.886519 6 1 0 -0.053662 1.198867 0.886519 7 1 0 -2.116429 0.157221 -0.000000 8 1 0 -1.151661 -1.037526 -0.885098 9 1 0 -1.151661 -1.037526 0.885098 --------------------------------------------------------------------- Rotational constants (GHZ): 35.3774096 9.3246199 8.1306417 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 85 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.7148237636 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 1.21D-04 NBF= 79 38 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 79 38 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198837/Gau-1528662.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.000000 -0.000000 0.011111 Ang= 1.27 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') 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=35964070. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -155.098344970 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0042 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 0.001688955 0.000000000 -0.002945723 2 6 -0.003999881 0.000000000 0.000752850 3 8 -0.000462654 0.000000000 -0.001782953 4 1 -0.000888184 -0.000000000 0.001254889 5 1 0.001829436 -0.000506886 0.001329085 6 1 0.001829436 0.000506886 0.001329085 7 1 0.000060072 -0.000000000 0.000382293 8 1 -0.000028591 -0.000223587 -0.000159763 9 1 -0.000028591 0.000223587 -0.000159763 ------------------------------------------------------------------- Cartesian Forces: Max 0.003999881 RMS 0.001289490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002892964 RMS 0.000995592 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.85D-03 DEPred=-3.21D-03 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 5.0454D-01 5.2538D-01 Trust test= 8.87D-01 RLast= 1.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00345 0.01580 0.05285 0.05590 0.05594 Eigenvalues --- 0.06230 0.12089 0.13679 0.15960 0.16000 Eigenvalues --- 0.16000 0.16388 0.21881 0.29595 0.30912 Eigenvalues --- 0.31914 0.32118 0.32121 0.32208 0.44730 Eigenvalues --- 0.58150 RFO step: Lambda=-1.47870486D-04 EMin= 3.45195849D-03 Quartic linear search produced a step of -0.08109. Iteration 1 RMS(Cart)= 0.00802450 RMS(Int)= 0.00006380 Iteration 2 RMS(Cart)= 0.00006014 RMS(Int)= 0.00002863 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002863 ClnCor: largest displacement from symmetrization is 1.89D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85507 0.00289 0.00321 0.00479 0.00801 2.86308 R2 2.06523 -0.00019 0.00332 -0.00498 -0.00166 2.06358 R3 2.06391 -0.00014 0.00344 -0.00498 -0.00154 2.06237 R4 2.06391 -0.00014 0.00344 -0.00498 -0.00154 2.06237 R5 2.69990 -0.00145 -0.00311 0.00112 -0.00199 2.69791 R6 2.07688 -0.00087 0.00269 -0.00608 -0.00340 2.07349 R7 2.07688 -0.00087 0.00269 -0.00608 -0.00340 2.07349 R8 1.81651 0.00124 -0.00290 0.00576 0.00286 1.81937 A1 1.92898 -0.00060 0.00043 -0.00434 -0.00391 1.92508 A2 1.92971 0.00035 0.00069 0.00126 0.00195 1.93166 A3 1.92971 0.00035 0.00069 0.00126 0.00195 1.93166 A4 1.89231 0.00009 -0.00074 0.00121 0.00048 1.89279 A5 1.89231 0.00009 -0.00074 0.00121 0.00048 1.89279 A6 1.88966 -0.00029 -0.00041 -0.00052 -0.00093 1.88873 A7 1.89078 -0.00050 0.00157 -0.00613 -0.00455 1.88623 A8 1.90947 0.00175 0.00266 0.01081 0.01341 1.92288 A9 1.90947 0.00175 0.00266 0.01081 0.01341 1.92288 A10 1.93856 -0.00126 -0.00444 -0.00786 -0.01226 1.92630 A11 1.93856 -0.00126 -0.00444 -0.00786 -0.01226 1.92630 A12 1.87686 -0.00037 0.00186 0.00093 0.00274 1.87960 A13 1.91239 -0.00165 -0.00296 -0.00546 -0.00842 1.90397 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.02595 -0.00079 -0.00285 -0.00684 -0.00972 -1.03568 D3 1.02595 0.00079 0.00285 0.00684 0.00972 1.03568 D4 -1.04625 -0.00005 -0.00020 -0.00049 -0.00068 -1.04694 D5 1.06939 -0.00084 -0.00304 -0.00733 -0.01041 1.05898 D6 3.12129 0.00074 0.00265 0.00636 0.00904 3.13033 D7 1.04625 0.00005 0.00020 0.00049 0.00068 1.04694 D8 -3.12129 -0.00074 -0.00265 -0.00636 -0.00904 -3.13033 D9 -1.06939 0.00084 0.00304 0.00733 0.01041 -1.05898 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 1.04402 -0.00107 -0.00152 -0.00463 -0.00620 1.03781 D12 -1.04402 0.00107 0.00152 0.00463 0.00620 -1.03781 Item Value Threshold Converged? Maximum Force 0.002893 0.000450 NO RMS Force 0.000996 0.000300 NO Maximum Displacement 0.021186 0.001800 NO RMS Displacement 0.008021 0.001200 NO Predicted change in Energy=-9.694769D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000703 0.000000 0.011830 2 6 0 -0.012771 -0.000000 1.526844 3 8 0 1.340470 -0.000000 1.981803 4 1 0 1.348982 -0.000000 2.944535 5 1 0 -0.541322 0.885957 1.900547 6 1 0 -0.541322 -0.885957 1.900547 7 1 0 -1.020069 0.000000 -0.376095 8 1 0 0.514876 0.884139 -0.368950 9 1 0 0.514876 -0.884139 -0.368950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515074 0.000000 3 O 2.382387 1.427672 0.000000 4 H 3.227788 1.965761 0.962770 0.000000 5 H 2.155449 1.097242 2.081505 2.334113 0.000000 6 H 2.155449 1.097242 2.081505 2.334113 1.771915 7 H 1.091998 2.153097 3.336439 4.079091 2.489421 8 H 1.091361 2.157347 2.643737 3.529394 2.503232 9 H 1.091361 2.157347 2.643737 3.529394 3.065846 6 7 8 9 6 H 0.000000 7 H 2.489421 0.000000 8 H 3.065846 1.771386 0.000000 9 H 2.503232 1.771386 1.768277 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176045 -0.401263 -0.000000 2 6 0 -0.000000 0.553915 0.000000 3 8 0 1.199465 -0.220378 0.000000 4 1 0 1.957442 0.373252 0.000000 5 1 0 -0.037401 1.200152 -0.885957 6 1 0 -0.037401 1.200152 0.885957 7 1 0 -2.115801 0.154902 -0.000000 8 1 0 -1.153143 -1.040672 -0.884139 9 1 0 -1.153143 -1.040672 0.884139 --------------------------------------------------------------------- Rotational constants (GHZ): 35.2607440 9.3351059 8.1310028 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 85 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.7115389489 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 1.23D-04 NBF= 79 38 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 79 38 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198837/Gau-1528662.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000068 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') 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=35964070. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -155.098438122 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155538 0.000000000 -0.000008586 2 6 -0.001196603 0.000000000 -0.000517117 3 8 0.001333257 -0.000000000 0.000702873 4 1 -0.000036184 0.000000000 -0.000196046 5 1 0.000086198 0.000202745 -0.000021187 6 1 0.000086198 -0.000202745 -0.000021187 7 1 -0.000407636 0.000000000 -0.000219260 8 1 0.000145153 0.000274398 0.000140255 9 1 0.000145153 -0.000274398 0.000140255 ------------------------------------------------------------------- Cartesian Forces: Max 0.001333257 RMS 0.000411824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001390392 RMS 0.000289386 Search for a local minimum. Step number 3 out of a maximum of 43 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 DE= -9.32D-05 DEPred=-9.69D-05 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 3.92D-02 DXNew= 8.4853D-01 1.1763D-01 Trust test= 9.61D-01 RLast= 3.92D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00345 0.01580 0.05296 0.05556 0.05607 Eigenvalues --- 0.05871 0.11843 0.13670 0.15761 0.16000 Eigenvalues --- 0.16015 0.16952 0.22101 0.29774 0.31026 Eigenvalues --- 0.31914 0.32084 0.32118 0.32206 0.48009 Eigenvalues --- 0.58752 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.10415031D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05872 -0.05872 Iteration 1 RMS(Cart)= 0.00118939 RMS(Int)= 0.00000391 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000370 ClnCor: largest displacement from symmetrization is 1.00D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86308 -0.00005 0.00047 -0.00033 0.00014 2.86321 R2 2.06358 0.00046 -0.00010 0.00138 0.00129 2.06487 R3 2.06237 0.00024 -0.00009 0.00073 0.00064 2.06301 R4 2.06237 0.00024 -0.00009 0.00073 0.00064 2.06301 R5 2.69791 0.00139 -0.00012 0.00309 0.00297 2.70088 R6 2.07349 0.00012 -0.00020 0.00039 0.00019 2.07367 R7 2.07349 0.00012 -0.00020 0.00039 0.00019 2.07367 R8 1.81937 -0.00020 0.00017 -0.00035 -0.00018 1.81919 A1 1.92508 0.00021 -0.00023 0.00165 0.00142 1.92650 A2 1.93166 -0.00031 0.00011 -0.00208 -0.00197 1.92969 A3 1.93166 -0.00031 0.00011 -0.00208 -0.00197 1.92969 A4 1.89279 0.00008 0.00003 0.00080 0.00083 1.89361 A5 1.89279 0.00008 0.00003 0.00080 0.00083 1.89361 A6 1.88873 0.00026 -0.00005 0.00102 0.00097 1.88970 A7 1.88623 0.00018 -0.00027 0.00053 0.00026 1.88649 A8 1.92288 -0.00007 0.00079 -0.00054 0.00024 1.92312 A9 1.92288 -0.00007 0.00079 -0.00054 0.00024 1.92312 A10 1.92630 -0.00009 -0.00072 -0.00055 -0.00127 1.92503 A11 1.92630 -0.00009 -0.00072 -0.00055 -0.00127 1.92503 A12 1.87960 0.00015 0.00016 0.00163 0.00177 1.88137 A13 1.90397 -0.00006 -0.00049 -0.00023 -0.00072 1.90324 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.03568 -0.00004 -0.00057 -0.00067 -0.00124 -1.03692 D3 1.03568 0.00004 0.00057 0.00067 0.00124 1.03692 D4 -1.04694 0.00004 -0.00004 0.00072 0.00068 -1.04626 D5 1.05898 -0.00000 -0.00061 0.00005 -0.00057 1.05841 D6 3.13033 0.00009 0.00053 0.00139 0.00192 3.13226 D7 1.04694 -0.00004 0.00004 -0.00072 -0.00068 1.04626 D8 -3.13033 -0.00009 -0.00053 -0.00139 -0.00192 -3.13226 D9 -1.05898 0.00000 0.00061 -0.00005 0.00057 -1.05841 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.03781 0.00003 -0.00036 0.00066 0.00030 1.03811 D12 -1.03781 -0.00003 0.00036 -0.00066 -0.00030 -1.03811 Item Value Threshold Converged? Maximum Force 0.001390 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.003728 0.001800 NO RMS Displacement 0.001190 0.001200 YES Predicted change in Energy=-4.051656D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000181 0.000000 0.011343 2 6 0 -0.013352 -0.000000 1.526434 3 8 0 1.341349 -0.000000 1.981978 4 1 0 1.349105 -0.000000 2.944621 5 1 0 -0.540729 0.886611 1.900536 6 1 0 -0.540729 -0.886611 1.900536 7 1 0 -1.021116 0.000000 -0.378067 8 1 0 0.515037 0.884722 -0.367635 9 1 0 0.515037 -0.884722 -0.367635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515148 0.000000 3 O 2.383926 1.429243 0.000000 4 H 3.228729 1.966607 0.962675 0.000000 5 H 2.155764 1.097341 2.082049 2.334024 0.000000 6 H 2.155764 1.097341 2.082049 2.334024 1.773221 7 H 1.092680 2.154696 3.339319 4.081447 2.491763 8 H 1.091700 2.156253 2.643143 3.528377 2.501849 9 H 1.091700 2.156253 2.643143 3.528377 3.065430 6 7 8 9 6 H 0.000000 7 H 2.491763 0.000000 8 H 3.065430 1.772740 0.000000 9 H 2.501849 1.772740 1.769445 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177253 -0.399650 0.000000 2 6 0 0.000000 0.554157 0.000000 3 8 0 1.200053 -0.222120 -0.000000 4 1 0 1.958086 0.371285 -0.000000 5 1 0 -0.035708 1.199761 -0.886611 6 1 0 -0.035708 1.199761 0.886611 7 1 0 -2.117714 0.156662 0.000000 8 1 0 -1.152933 -1.038777 -0.884722 9 1 0 -1.152933 -1.038777 0.884722 --------------------------------------------------------------------- Rotational constants (GHZ): 35.2429510 9.3252521 8.1237343 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 85 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.6773709229 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 1.23D-04 NBF= 79 38 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 79 38 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198837/Gau-1528662.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000580 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=35964070. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -155.098443219 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0042 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 0.000001957 -0.000000000 0.000032154 2 6 -0.000686830 0.000000000 -0.000127204 3 8 0.000602474 -0.000000000 0.000177923 4 1 -0.000056018 0.000000000 -0.000101940 5 1 0.000047401 0.000020240 -0.000025982 6 1 0.000047401 -0.000020240 -0.000025982 7 1 0.000028473 -0.000000000 0.000018373 8 1 0.000007572 0.000027108 0.000026329 9 1 0.000007572 -0.000027108 0.000026329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000686830 RMS 0.000183373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000541607 RMS 0.000103953 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.10D-06 DEPred=-4.05D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 6.54D-03 DXNew= 8.4853D-01 1.9624D-02 Trust test= 1.26D+00 RLast= 6.54D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00345 0.01580 0.05026 0.05298 0.05605 Eigenvalues --- 0.05701 0.11824 0.13670 0.14682 0.15991 Eigenvalues --- 0.16000 0.17315 0.23228 0.29739 0.31232 Eigenvalues --- 0.31913 0.31914 0.32118 0.34342 0.37650 Eigenvalues --- 0.58127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.66493745D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43117 -0.40351 -0.02766 Iteration 1 RMS(Cart)= 0.00063229 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000203 ClnCor: largest displacement from symmetrization is 1.19D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86321 -0.00010 0.00028 -0.00059 -0.00030 2.86291 R2 2.06487 -0.00003 0.00051 -0.00057 -0.00006 2.06480 R3 2.06301 0.00002 0.00023 -0.00016 0.00007 2.06308 R4 2.06301 0.00002 0.00023 -0.00016 0.00007 2.06308 R5 2.70088 0.00054 0.00122 0.00079 0.00201 2.70289 R6 2.07367 -0.00002 -0.00001 -0.00014 -0.00015 2.07352 R7 2.07367 -0.00002 -0.00001 -0.00014 -0.00015 2.07352 R8 1.81919 -0.00010 0.00000 -0.00015 -0.00015 1.81904 A1 1.92650 0.00001 0.00050 -0.00036 0.00014 1.92664 A2 1.92969 -0.00004 -0.00080 0.00025 -0.00055 1.92914 A3 1.92969 -0.00004 -0.00080 0.00025 -0.00055 1.92914 A4 1.89361 0.00002 0.00037 -0.00008 0.00029 1.89391 A5 1.89361 0.00002 0.00037 -0.00008 0.00029 1.89391 A6 1.88970 0.00004 0.00039 0.00002 0.00041 1.89010 A7 1.88649 -0.00012 -0.00001 -0.00102 -0.00103 1.88546 A8 1.92312 0.00002 0.00048 -0.00007 0.00040 1.92352 A9 1.92312 0.00002 0.00048 -0.00007 0.00040 1.92352 A10 1.92503 0.00003 -0.00089 0.00043 -0.00046 1.92457 A11 1.92503 0.00003 -0.00089 0.00043 -0.00046 1.92457 A12 1.88137 0.00003 0.00084 0.00032 0.00115 1.88252 A13 1.90324 -0.00010 -0.00054 -0.00058 -0.00112 1.90212 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.03692 -0.00003 -0.00081 -0.00015 -0.00096 -1.03788 D3 1.03692 0.00003 0.00081 0.00015 0.00096 1.03788 D4 -1.04626 0.00000 0.00027 -0.00017 0.00010 -1.04616 D5 1.05841 -0.00003 -0.00053 -0.00032 -0.00086 1.05756 D6 3.13226 0.00003 0.00108 -0.00002 0.00106 3.13332 D7 1.04626 -0.00000 -0.00027 0.00017 -0.00010 1.04616 D8 -3.13226 -0.00003 -0.00108 0.00002 -0.00106 -3.13332 D9 -1.05841 0.00003 0.00053 0.00032 0.00086 -1.05756 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.03811 0.00004 -0.00004 0.00047 0.00043 1.03854 D12 -1.03811 -0.00004 0.00004 -0.00047 -0.00043 -1.03854 Item Value Threshold Converged? Maximum Force 0.000542 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.001572 0.001800 YES RMS Displacement 0.000633 0.001200 YES Predicted change in Energy=-8.324897D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000350 0.000000 0.011408 2 6 0 -0.014154 -0.000000 1.526332 3 8 0 1.341836 -0.000000 1.981381 4 1 0 1.349104 -0.000000 2.943947 5 1 0 -0.540725 0.886917 1.900605 6 1 0 -0.540725 -0.886917 1.900605 7 1 0 -1.021036 0.000000 -0.378561 8 1 0 0.515236 0.884883 -0.366803 9 1 0 0.515236 -0.884883 -0.366803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514987 0.000000 3 O 2.383748 1.430307 0.000000 4 H 3.228128 1.966750 0.962594 0.000000 5 H 2.155851 1.097259 2.082591 2.333803 0.000000 6 H 2.155851 1.097259 2.082591 2.333803 1.773833 7 H 1.092646 2.154630 3.339534 4.081253 2.492372 8 H 1.091737 2.155744 2.642017 3.526957 2.501239 9 H 1.091737 2.155744 2.642017 3.526957 3.065203 6 7 8 9 6 H 0.000000 7 H 2.492372 0.000000 8 H 3.065203 1.772931 0.000000 9 H 2.501239 1.772931 1.769766 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177439 -0.398539 -0.000000 2 6 0 -0.000000 0.554783 0.000000 3 8 0 1.199889 -0.223706 0.000000 4 1 0 1.958000 0.369468 0.000000 5 1 0 -0.034591 1.199888 -0.886917 6 1 0 -0.034591 1.199888 0.886917 7 1 0 -2.117767 0.157930 -0.000000 8 1 0 -1.152766 -1.037494 -0.884883 9 1 0 -1.152766 -1.037494 0.884883 --------------------------------------------------------------------- Rotational constants (GHZ): 35.2048779 9.3271101 8.1235545 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 85 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.6678431197 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 1.23D-04 NBF= 79 38 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 79 38 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198837/Gau-1528662.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000450 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=35964070. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -155.098444063 A.U. after 7 cycles NFock= 7 Conv=0.14D-08 -V/T= 2.0042 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 -0.000003634 -0.000000000 0.000041539 2 6 -0.000056784 0.000000000 -0.000054194 3 8 0.000032830 -0.000000000 0.000041826 4 1 0.000017635 -0.000000000 0.000005651 5 1 0.000008620 -0.000015671 0.000002648 6 1 0.000008620 0.000015671 0.000002648 7 1 0.000018435 0.000000000 -0.000012504 8 1 -0.000012861 -0.000020571 -0.000013807 9 1 -0.000012861 0.000020571 -0.000013807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056784 RMS 0.000022590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062382 RMS 0.000017612 Search for a local minimum. Step number 5 out of a maximum of 43 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= -8.43D-07 DEPred=-8.32D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.94D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00345 0.01580 0.05071 0.05306 0.05607 Eigenvalues --- 0.05712 0.11635 0.13665 0.15565 0.16000 Eigenvalues --- 0.16260 0.17507 0.23430 0.29295 0.30898 Eigenvalues --- 0.31914 0.32059 0.32118 0.33438 0.35104 Eigenvalues --- 0.58860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.64018684D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94638 0.07676 -0.01937 -0.00378 Iteration 1 RMS(Cart)= 0.00011777 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000027 ClnCor: largest displacement from symmetrization is 1.26D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86291 -0.00000 0.00005 -0.00006 -0.00001 2.86290 R2 2.06480 -0.00001 0.00003 -0.00007 -0.00004 2.06476 R3 2.06308 -0.00002 0.00001 -0.00006 -0.00005 2.06303 R4 2.06308 -0.00002 0.00001 -0.00006 -0.00005 2.06303 R5 2.70289 0.00006 -0.00005 0.00024 0.00020 2.70309 R6 2.07352 -0.00002 -0.00000 -0.00006 -0.00006 2.07346 R7 2.07352 -0.00002 -0.00000 -0.00006 -0.00006 2.07346 R8 1.81904 0.00001 0.00001 -0.00000 0.00001 1.81905 A1 1.92664 0.00002 0.00001 0.00009 0.00010 1.92674 A2 1.92914 0.00002 -0.00001 0.00013 0.00012 1.92925 A3 1.92914 0.00002 -0.00001 0.00013 0.00012 1.92925 A4 1.89391 -0.00002 0.00001 -0.00012 -0.00012 1.89379 A5 1.89391 -0.00002 0.00001 -0.00012 -0.00012 1.89379 A6 1.89010 -0.00002 -0.00000 -0.00011 -0.00011 1.88999 A7 1.88546 0.00003 0.00004 0.00007 0.00012 1.88557 A8 1.92352 -0.00000 0.00003 0.00002 0.00005 1.92357 A9 1.92352 -0.00000 0.00003 0.00002 0.00005 1.92357 A10 1.92457 -0.00001 -0.00005 -0.00004 -0.00009 1.92448 A11 1.92457 -0.00001 -0.00005 -0.00004 -0.00009 1.92448 A12 1.88252 -0.00000 -0.00001 -0.00002 -0.00004 1.88249 A13 1.90212 0.00003 0.00001 0.00014 0.00015 1.90227 D1 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -1.03788 0.00000 -0.00001 0.00001 -0.00001 -1.03789 D3 1.03788 -0.00000 0.00001 -0.00001 0.00001 1.03789 D4 -1.04616 -0.00000 0.00001 -0.00001 -0.00001 -1.04616 D5 1.05756 0.00000 -0.00001 -0.00001 -0.00002 1.05754 D6 3.13332 -0.00000 0.00002 -0.00002 0.00000 3.13332 D7 1.04616 0.00000 -0.00001 0.00001 0.00001 1.04616 D8 -3.13332 0.00000 -0.00002 0.00002 -0.00000 -3.13332 D9 -1.05756 -0.00000 0.00001 0.00001 0.00002 -1.05754 D10 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 1.03854 -0.00001 -0.00004 -0.00004 -0.00008 1.03846 D12 -1.03854 0.00001 0.00004 0.00004 0.00008 -1.03846 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000316 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-2.224275D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.515 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4303 -DE/DX = 0.0001 ! ! R6 R(2,5) 1.0973 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0973 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9626 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.3881 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.5313 -DE/DX = 0.0 ! ! A3 A(2,1,9) 110.5313 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.5128 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.5128 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.295 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.0288 -DE/DX = 0.0 ! ! A8 A(1,2,5) 110.2097 -DE/DX = 0.0 ! ! A9 A(1,2,6) 110.2097 -DE/DX = 0.0 ! ! A10 A(3,2,5) 110.2699 -DE/DX = 0.0 ! ! A11 A(3,2,6) 110.2699 -DE/DX = 0.0 ! ! A12 A(5,2,6) 107.8606 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.9835 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -59.4662 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 59.4662 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -59.9403 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) 60.5935 -DE/DX = 0.0 ! ! D6 D(8,1,2,6) 179.5259 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) 59.9403 -DE/DX = 0.0 ! ! D8 D(9,1,2,5) -179.5259 -DE/DX = 0.0 ! ! D9 D(9,1,2,6) -60.5935 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(5,2,3,4) 59.5039 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) -59.5039 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000350 0.000000 0.011408 2 6 0 -0.014154 -0.000000 1.526332 3 8 0 1.341836 -0.000000 1.981381 4 1 0 1.349104 -0.000000 2.943947 5 1 0 -0.540725 0.886917 1.900605 6 1 0 -0.540725 -0.886917 1.900605 7 1 0 -1.021036 0.000000 -0.378561 8 1 0 0.515236 0.884883 -0.366803 9 1 0 0.515236 -0.884883 -0.366803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514987 0.000000 3 O 2.383748 1.430307 0.000000 4 H 3.228128 1.966750 0.962594 0.000000 5 H 2.155851 1.097259 2.082591 2.333803 0.000000 6 H 2.155851 1.097259 2.082591 2.333803 1.773833 7 H 1.092646 2.154630 3.339534 4.081253 2.492372 8 H 1.091737 2.155744 2.642017 3.526957 2.501239 9 H 1.091737 2.155744 2.642017 3.526957 3.065203 6 7 8 9 6 H 0.000000 7 H 2.492372 0.000000 8 H 3.065203 1.772931 0.000000 9 H 2.501239 1.772931 1.769766 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177439 -0.398539 0.000000 2 6 0 0.000000 0.554783 -0.000000 3 8 0 1.199889 -0.223706 -0.000000 4 1 0 1.958000 0.369468 -0.000000 5 1 0 -0.034591 1.199888 -0.886917 6 1 0 -0.034591 1.199888 0.886917 7 1 0 -2.117767 0.157930 0.000000 8 1 0 -1.152766 -1.037494 -0.884883 9 1 0 -1.152766 -1.037494 0.884883 --------------------------------------------------------------------- Rotational constants (GHZ): 35.2048779 9.3271101 8.1235545 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.12387 -10.21833 -10.15947 -1.02253 -0.75387 Alpha occ. eigenvalues -- -0.61540 -0.52268 -0.46993 -0.40826 -0.38802 Alpha occ. eigenvalues -- -0.37027 -0.33959 -0.27998 Alpha virt. eigenvalues -- -0.00114 0.02144 0.03631 0.04367 0.06869 Alpha virt. eigenvalues -- 0.07718 0.08074 0.12431 0.14088 0.15421 Alpha virt. eigenvalues -- 0.16559 0.17758 0.17855 0.21026 0.22626 Alpha virt. eigenvalues -- 0.24023 0.24220 0.25031 0.30209 0.33785 Alpha virt. eigenvalues -- 0.39741 0.42136 0.45030 0.46668 0.49835 Alpha virt. eigenvalues -- 0.50956 0.57226 0.57883 0.59921 0.61463 Alpha virt. eigenvalues -- 0.63676 0.68623 0.69069 0.73396 0.80105 Alpha virt. eigenvalues -- 0.89364 0.89538 0.97863 0.99225 1.00736 Alpha virt. eigenvalues -- 1.05622 1.06246 1.14204 1.19635 1.23178 Alpha virt. eigenvalues -- 1.26704 1.33153 1.34117 1.45929 1.48210 Alpha virt. eigenvalues -- 1.54275 1.56676 1.68151 1.71339 1.75361 Alpha virt. eigenvalues -- 1.79618 1.81763 1.97377 2.06668 2.07254 Alpha virt. eigenvalues -- 2.15189 2.18096 2.21822 2.22867 2.29109 Alpha virt. eigenvalues -- 2.34478 2.36689 2.41596 2.44702 2.47414 Alpha virt. eigenvalues -- 2.60745 2.66418 2.68358 2.71057 2.74846 Alpha virt. eigenvalues -- 2.81906 2.95380 3.16786 3.23056 3.24327 Alpha virt. eigenvalues -- 3.25567 3.35519 3.39793 3.39804 3.46462 Alpha virt. eigenvalues -- 3.47879 3.52393 3.57197 3.88507 4.19537 Alpha virt. eigenvalues -- 4.22544 4.23561 4.48519 5.00435 5.36446 Alpha virt. eigenvalues -- 5.78003 6.87523 6.98457 7.01724 7.15603 Alpha virt. eigenvalues -- 7.31965 23.89957 24.01105 49.93869 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081136 0.227445 -0.114773 0.021551 -0.058406 -0.058406 2 C 0.227445 4.814042 0.245506 -0.023969 0.442394 0.442394 3 O -0.114773 0.245506 8.136939 0.254720 -0.046953 -0.046953 4 H 0.021551 -0.023969 0.254720 0.501034 -0.007081 -0.007081 5 H -0.058406 0.442394 -0.046953 -0.007081 0.642713 -0.062463 6 H -0.058406 0.442394 -0.046953 -0.007081 -0.062463 0.642713 7 H 0.401351 -0.033785 0.009252 -0.000661 -0.003165 -0.003165 8 H 0.417329 -0.041696 0.000189 -0.000191 -0.008812 0.008633 9 H 0.417329 -0.041696 0.000189 -0.000191 0.008633 -0.008812 7 8 9 1 C 0.401351 0.417329 0.417329 2 C -0.033785 -0.041696 -0.041696 3 O 0.009252 0.000189 0.000189 4 H -0.000661 -0.000191 -0.000191 5 H -0.003165 -0.008812 0.008633 6 H -0.003165 0.008633 -0.008812 7 H 0.576070 -0.028742 -0.028742 8 H -0.028742 0.561784 -0.030281 9 H -0.028742 -0.030281 0.561784 Mulliken charges: 1 1 C -0.334556 2 C -0.030636 3 O -0.438117 4 H 0.261870 5 H 0.093140 6 H 0.093140 7 H 0.111585 8 H 0.121787 9 H 0.121787 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020603 2 C 0.155644 3 O -0.176247 Electronic spatial extent (au): = 194.9722 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1480 Y= 1.6674 Z= -0.0000 Tot= 1.6740 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.0125 YY= -20.3579 ZZ= -20.4682 XY= 2.5258 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6004 YY= -0.7450 ZZ= -0.8554 XY= 2.5258 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.6347 YYY= 0.1848 ZZZ= -0.0000 XYY= 1.6043 XXY= 4.7276 XXZ= 0.0000 XZZ= 1.0201 YZZ= 0.1162 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -136.6326 YYYY= -63.5688 ZZZZ= -35.3607 XXXY= -3.2724 XXXZ= -0.0000 YYYX= -7.4825 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -36.8442 XXZZ= -34.4278 YYZZ= -14.9083 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -1.6143 N-N= 8.166784311972D+01 E-N=-5.260166919219D+02 KE= 1.544542838871D+02 Symmetry A' KE= 1.458003334820D+02 Symmetry A" KE= 8.653950405184D+00 B after Tr= 0.009092 -0.000000 0.003838 Rot= 0.999997 0.000000 0.002420 0.000000 Ang= 0.28 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,2,B4,1,A3,3,D2,0 H,2,B5,1,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 Variables: B1=1.51498701 B2=1.43030742 B3=0.96259411 B4=1.09725943 B5=1.09725943 B6=1.09264604 B7=1.09173746 B8=1.09173746 A1=108.02883597 A2=108.98350431 A3=110.20966679 A4=110.20966679 A5=110.38808648 A6=110.53133091 A7=110.53133091 D1=180. D2=120.53380526 D3=-120.53380526 D4=180. D5=-59.94028419 D6=59.94028419 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H6O1\BESSELMAN\19-Dec -2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C2H6O etha nol\\0,1\C,-0.0003499524,0.0000000009,0.011408153\C,-0.014154183,-0.00 0000001,1.5263322673\O,1.3418363807,-0.0000000021,1.9813805079\H,1.349 1040879,-0.0000000033,2.9439471843\H,-0.5407252094,0.8869165374,1.9006 052449\H,-0.54072521,-0.8869165401,1.9006052426\H,-1.0210356359,0.0000 000018,-0.3785612156\H,0.5152356128,0.8848832165,-0.3668032881\H,0.515 2356122,-0.884883214,-0.3668032904\\Version=ES64L-G16RevC.01\State=1-A '\HF=-155.0984441\RMSD=1.428e-09\RMSF=2.259e-05\Dipole=-0.549824,0.,0. 3625432\Quadrupole=-1.7083053,-0.6359333,2.3442386,0.,0.4252187,0.\PG= CS [SG(C2H2O1),X(H4)]\\@ The archive entry for this job was punched. MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Job cpu time: 0 days 0 hours 0 minutes 59.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 59.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 19 06:01:01 2024. 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-1704971/198837/Gau-1528662.chk" ------------- C2H6O ethanol ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0003499524,0.0000000009,0.011408153 C,0,-0.014154183,-0.000000001,1.5263322673 O,0,1.3418363807,-0.0000000021,1.9813805079 H,0,1.3491040879,-0.0000000033,2.9439471843 H,0,-0.5407252094,0.8869165374,1.9006052449 H,0,-0.54072521,-0.8869165401,1.9006052426 H,0,-1.0210356359,0.0000000018,-0.3785612156 H,0,0.5152356128,0.8848832165,-0.3668032881 H,0,0.5152356122,-0.884883214,-0.3668032904 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.515 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0926 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0917 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.0917 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4303 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0973 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0973 calculate D2E/DX2 analytically ! ! R8 R(3,4) 0.9626 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 110.3881 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 110.5313 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 110.5313 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.5128 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.5128 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 108.295 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.0288 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 110.2097 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 110.2097 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 110.2699 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 110.2699 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 107.8606 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 108.9835 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -59.4662 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) 59.4662 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -59.9403 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,5) 60.5935 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,6) 179.5259 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,3) 59.9403 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,5) -179.5259 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,6) -60.5935 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(5,2,3,4) 59.5039 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,4) -59.5039 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 -0.000350 0.000000 0.011408 2 6 0 -0.014154 -0.000000 1.526332 3 8 0 1.341836 -0.000000 1.981381 4 1 0 1.349104 -0.000000 2.943947 5 1 0 -0.540725 0.886917 1.900605 6 1 0 -0.540725 -0.886917 1.900605 7 1 0 -1.021036 0.000000 -0.378561 8 1 0 0.515236 0.884883 -0.366803 9 1 0 0.515236 -0.884883 -0.366803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514987 0.000000 3 O 2.383748 1.430307 0.000000 4 H 3.228128 1.966750 0.962594 0.000000 5 H 2.155851 1.097259 2.082591 2.333803 0.000000 6 H 2.155851 1.097259 2.082591 2.333803 1.773833 7 H 1.092646 2.154630 3.339534 4.081253 2.492372 8 H 1.091737 2.155744 2.642017 3.526957 2.501239 9 H 1.091737 2.155744 2.642017 3.526957 3.065203 6 7 8 9 6 H 0.000000 7 H 2.492372 0.000000 8 H 3.065203 1.772931 0.000000 9 H 2.501239 1.772931 1.769766 0.000000 Stoichiometry C2H6O Framework group CS[SG(C2H2O),X(H4)] Deg. of freedom 13 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177439 -0.398539 0.000000 2 6 0 0.000000 0.554783 0.000000 3 8 0 1.199889 -0.223706 -0.000000 4 1 0 1.958000 0.369468 -0.000000 5 1 0 -0.034591 1.199888 -0.886917 6 1 0 -0.034591 1.199888 0.886917 7 1 0 -2.117767 0.157930 0.000000 8 1 0 -1.152766 -1.037494 -0.884883 9 1 0 -1.152766 -1.037494 0.884883 --------------------------------------------------------------------- Rotational constants (GHZ): 35.2048779 9.3271101 8.1235545 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 85 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 117 basis functions, 174 primitive gaussians, 123 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 81.6678431197 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 1.23D-04 NBF= 79 38 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 79 38 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198837/Gau-1528662.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=35964070. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -155.098444063 A.U. after 1 cycles NFock= 1 Conv=0.23D-09 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 117 NOA= 13 NOB= 13 NVA= 104 NVB= 104 **** Warning!!: The largest alpha MO coefficient is 0.27252130D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=35968129. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 5.63D-15 4.17D-09 XBig12= 1.82D+01 1.53D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 5.63D-15 4.17D-09 XBig12= 1.11D+00 3.12D-01. 24 vectors produced by pass 2 Test12= 5.63D-15 4.17D-09 XBig12= 1.69D-02 2.10D-02. 24 vectors produced by pass 3 Test12= 5.63D-15 4.17D-09 XBig12= 5.01D-05 1.89D-03. 24 vectors produced by pass 4 Test12= 5.63D-15 4.17D-09 XBig12= 9.57D-08 5.56D-05. 13 vectors produced by pass 5 Test12= 5.63D-15 4.17D-09 XBig12= 1.08D-10 1.47D-06. 3 vectors produced by pass 6 Test12= 5.63D-15 4.17D-09 XBig12= 6.63D-14 3.61D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 136 with 24 vectors. Isotropic polarizability for W= 0.000000 31.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.12387 -10.21833 -10.15947 -1.02253 -0.75387 Alpha occ. eigenvalues -- -0.61540 -0.52268 -0.46993 -0.40826 -0.38802 Alpha occ. eigenvalues -- -0.37027 -0.33959 -0.27998 Alpha virt. eigenvalues -- -0.00114 0.02144 0.03631 0.04367 0.06869 Alpha virt. eigenvalues -- 0.07718 0.08074 0.12431 0.14088 0.15421 Alpha virt. eigenvalues -- 0.16559 0.17758 0.17855 0.21026 0.22626 Alpha virt. eigenvalues -- 0.24023 0.24220 0.25031 0.30209 0.33785 Alpha virt. eigenvalues -- 0.39741 0.42136 0.45030 0.46668 0.49835 Alpha virt. eigenvalues -- 0.50956 0.57226 0.57883 0.59921 0.61463 Alpha virt. eigenvalues -- 0.63676 0.68623 0.69069 0.73396 0.80105 Alpha virt. eigenvalues -- 0.89364 0.89538 0.97863 0.99225 1.00736 Alpha virt. eigenvalues -- 1.05622 1.06246 1.14204 1.19635 1.23178 Alpha virt. eigenvalues -- 1.26704 1.33153 1.34117 1.45929 1.48210 Alpha virt. eigenvalues -- 1.54275 1.56676 1.68151 1.71339 1.75361 Alpha virt. eigenvalues -- 1.79618 1.81763 1.97377 2.06668 2.07254 Alpha virt. eigenvalues -- 2.15189 2.18096 2.21822 2.22867 2.29109 Alpha virt. eigenvalues -- 2.34478 2.36689 2.41596 2.44702 2.47414 Alpha virt. eigenvalues -- 2.60745 2.66418 2.68358 2.71057 2.74846 Alpha virt. eigenvalues -- 2.81906 2.95380 3.16786 3.23056 3.24327 Alpha virt. eigenvalues -- 3.25567 3.35519 3.39793 3.39804 3.46462 Alpha virt. eigenvalues -- 3.47879 3.52393 3.57197 3.88507 4.19537 Alpha virt. eigenvalues -- 4.22544 4.23561 4.48519 5.00435 5.36446 Alpha virt. eigenvalues -- 5.78003 6.87523 6.98457 7.01724 7.15603 Alpha virt. eigenvalues -- 7.31965 23.89957 24.01105 49.93869 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081136 0.227445 -0.114773 0.021551 -0.058406 -0.058406 2 C 0.227445 4.814042 0.245506 -0.023969 0.442394 0.442394 3 O -0.114773 0.245506 8.136939 0.254720 -0.046953 -0.046953 4 H 0.021551 -0.023969 0.254720 0.501034 -0.007081 -0.007081 5 H -0.058406 0.442394 -0.046953 -0.007081 0.642713 -0.062463 6 H -0.058406 0.442394 -0.046953 -0.007081 -0.062463 0.642713 7 H 0.401351 -0.033785 0.009252 -0.000661 -0.003165 -0.003165 8 H 0.417329 -0.041696 0.000189 -0.000191 -0.008812 0.008633 9 H 0.417329 -0.041696 0.000189 -0.000191 0.008633 -0.008812 7 8 9 1 C 0.401351 0.417329 0.417329 2 C -0.033785 -0.041696 -0.041696 3 O 0.009252 0.000189 0.000189 4 H -0.000661 -0.000191 -0.000191 5 H -0.003165 -0.008812 0.008633 6 H -0.003165 0.008633 -0.008812 7 H 0.576070 -0.028742 -0.028742 8 H -0.028742 0.561784 -0.030281 9 H -0.028742 -0.030281 0.561784 Mulliken charges: 1 1 C -0.334556 2 C -0.030636 3 O -0.438117 4 H 0.261870 5 H 0.093140 6 H 0.093140 7 H 0.111585 8 H 0.121787 9 H 0.121787 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020603 2 C 0.155644 3 O -0.176247 APT charges: 1 1 C 0.033877 2 C 0.536602 3 O -0.628704 4 H 0.244315 5 H -0.079633 6 H -0.079633 7 H -0.008231 8 H -0.009296 9 H -0.009296 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007053 2 C 0.377336 3 O -0.384389 Electronic spatial extent (au): = 194.9722 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1480 Y= 1.6674 Z= 0.0000 Tot= 1.6740 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.0125 YY= -20.3579 ZZ= -20.4682 XY= 2.5258 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6004 YY= -0.7450 ZZ= -0.8554 XY= 2.5258 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.6347 YYY= 0.1848 ZZZ= 0.0000 XYY= 1.6043 XXY= 4.7276 XXZ= 0.0000 XZZ= 1.0201 YZZ= 0.1162 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -136.6326 YYYY= -63.5688 ZZZZ= -35.3607 XXXY= -3.2724 XXXZ= -0.0000 YYYX= -7.4825 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -36.8442 XXZZ= -34.4278 YYZZ= -14.9083 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -1.6143 N-N= 8.166784311972D+01 E-N=-5.260166918870D+02 KE= 1.544542838795D+02 Symmetry A' KE= 1.458003334787D+02 Symmetry A" KE= 8.653950400811D+00 Exact polarizability: 34.612 0.652 30.999 -0.000 0.000 28.841 Approx polarizability: 42.086 -0.522 40.595 -0.000 -0.000 38.619 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 --- -3.1222 -1.8200 -0.0008 0.0004 0.0005 7.9907 Low frequencies --- 233.8593 270.4634 417.1280 Diagonal vibrational polarizability: 4.8553164 1.4097756 55.2264120 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A' Frequencies -- 233.8592 270.4630 417.1280 Red. masses -- 1.1541 1.0674 2.6363 Frc consts -- 0.0372 0.0460 0.2703 IR Inten -- 61.6292 66.6495 11.5682 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.02 0.00 0.00 0.02 -0.20 0.02 0.00 2 6 -0.00 0.00 0.04 -0.00 0.00 -0.07 0.01 -0.19 -0.00 3 8 -0.00 -0.00 -0.09 -0.00 -0.00 -0.01 0.21 0.09 -0.00 4 1 -0.00 -0.00 0.63 -0.00 -0.00 0.77 0.00 0.36 0.00 5 1 -0.04 0.06 0.08 0.00 -0.06 -0.11 -0.05 -0.17 0.01 6 1 0.04 -0.06 0.08 -0.00 0.06 -0.11 -0.05 -0.17 -0.01 7 1 0.00 -0.00 -0.44 -0.00 -0.00 0.39 0.03 0.42 -0.00 8 1 0.27 -0.27 0.22 -0.25 0.18 -0.11 -0.50 0.03 -0.01 9 1 -0.27 0.27 0.22 0.25 -0.18 -0.11 -0.50 0.03 0.01 4 5 6 A" A' A' Frequencies -- 821.5926 894.9668 1029.0468 Red. masses -- 1.0832 2.3134 2.3674 Frc consts -- 0.4308 1.0917 1.4771 IR Inten -- 0.2358 13.7326 68.0141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.05 0.21 0.02 -0.00 -0.09 -0.19 0.00 2 6 -0.00 0.00 -0.06 0.03 -0.17 -0.00 0.22 0.11 -0.00 3 8 0.00 -0.00 0.02 -0.16 0.08 0.00 -0.09 0.09 0.00 4 1 0.00 0.00 -0.02 -0.16 0.06 -0.00 0.37 -0.50 0.00 5 1 0.21 0.39 0.22 -0.17 -0.15 0.01 0.12 0.13 0.01 6 1 -0.21 -0.39 0.22 -0.17 -0.15 -0.01 0.12 0.13 -0.01 7 1 -0.00 -0.00 0.19 0.55 0.61 0.00 0.09 0.13 0.00 8 1 -0.30 -0.33 0.19 -0.19 0.08 -0.04 -0.42 -0.17 -0.02 9 1 0.30 0.33 0.19 -0.19 0.08 0.04 -0.42 -0.17 0.02 7 8 9 A' A" A' Frequencies -- 1096.0467 1177.7118 1267.7469 Red. masses -- 2.0778 1.5064 1.2468 Frc consts -- 1.4707 1.2310 1.1806 IR Inten -- 24.3393 3.1758 67.3616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.06 0.00 -0.00 -0.00 -0.11 0.03 -0.08 0.00 2 6 0.19 -0.15 0.00 0.00 0.00 0.17 -0.01 0.09 -0.00 3 8 -0.11 0.08 -0.00 -0.00 0.00 -0.05 -0.00 -0.07 -0.00 4 1 -0.31 0.33 -0.00 0.00 -0.00 0.00 -0.51 0.60 -0.00 5 1 0.37 -0.09 0.02 0.30 -0.45 -0.16 0.31 0.12 0.01 6 1 0.37 -0.09 -0.02 -0.30 0.45 -0.16 0.31 0.12 -0.01 7 1 -0.33 -0.38 -0.00 0.00 0.00 0.22 0.13 0.10 -0.00 8 1 0.27 -0.04 0.07 -0.21 -0.28 0.10 -0.23 -0.02 -0.05 9 1 0.27 -0.04 -0.07 0.21 0.28 0.10 -0.23 -0.02 0.05 10 11 12 A" A' A' Frequencies -- 1299.1532 1405.4328 1448.0320 Red. masses -- 1.1138 1.2286 1.4155 Frc consts -- 1.1076 1.4299 1.7487 IR Inten -- 0.0227 1.9533 11.5585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.09 -0.10 -0.09 0.00 0.08 0.02 -0.00 2 6 0.00 -0.00 -0.03 -0.05 -0.01 -0.00 -0.15 -0.06 -0.00 3 8 -0.00 0.00 -0.03 0.00 0.02 0.00 -0.00 0.06 -0.00 4 1 0.00 -0.00 -0.01 0.07 -0.08 -0.00 0.27 -0.30 0.00 5 1 0.65 0.04 -0.01 0.24 0.02 0.01 0.57 -0.01 0.03 6 1 -0.65 -0.04 -0.01 0.24 0.02 -0.01 0.57 -0.01 -0.03 7 1 -0.00 -0.00 -0.13 0.28 0.52 0.00 -0.07 -0.21 0.00 8 1 0.14 0.20 -0.05 0.43 0.19 -0.17 -0.22 0.03 -0.01 9 1 -0.14 -0.20 -0.05 0.43 0.19 0.17 -0.22 0.03 0.01 13 14 15 A" A' A' Frequencies -- 1483.1950 1500.6838 1525.1545 Red. masses -- 1.0387 1.0470 1.0895 Frc consts -- 1.3463 1.3892 1.4932 IR Inten -- 6.7267 3.2027 1.5080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.05 0.02 -0.04 0.00 0.01 -0.01 -0.00 2 6 0.00 0.00 -0.02 0.03 0.02 0.00 0.01 -0.08 -0.00 3 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 4 1 -0.00 0.00 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.00 5 1 0.02 0.04 0.00 -0.07 -0.20 -0.14 -0.09 0.52 0.41 6 1 -0.02 -0.04 0.00 -0.07 -0.20 0.14 -0.09 0.52 -0.41 7 1 -0.00 -0.00 0.71 -0.14 -0.28 -0.00 -0.05 -0.11 0.00 8 1 0.49 -0.09 0.05 -0.11 0.48 -0.37 -0.03 0.17 -0.13 9 1 -0.49 0.09 0.05 -0.11 0.48 0.37 -0.03 0.17 0.13 16 17 18 A' A" A' Frequencies -- 2979.9373 3005.0961 3032.1079 Red. masses -- 1.0550 1.1081 1.0346 Frc consts -- 5.5197 5.8959 5.6041 IR Inten -- 66.4966 46.6768 16.4004 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.04 -0.03 -0.00 2 6 0.00 0.07 -0.00 -0.00 -0.00 -0.09 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 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 5 1 0.02 -0.39 0.58 0.01 -0.41 0.56 -0.00 -0.01 0.01 6 1 0.02 -0.39 -0.58 -0.01 0.41 0.56 -0.00 -0.01 -0.01 7 1 -0.05 0.04 -0.00 0.00 -0.00 0.00 0.52 -0.32 -0.00 8 1 0.00 0.01 0.02 0.01 -0.06 -0.08 -0.02 0.32 0.46 9 1 0.00 0.01 -0.02 -0.01 0.06 -0.08 -0.02 0.32 -0.46 19 20 21 A' A" A' Frequencies -- 3096.3666 3101.9540 3837.9879 Red. masses -- 1.1013 1.1034 1.0666 Frc consts -- 6.2210 6.2554 9.2563 IR Inten -- 28.7113 31.5836 28.5031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.07 -0.00 0.00 -0.00 -0.09 -0.00 0.00 0.00 2 6 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 3 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.04 -0.00 4 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.79 0.61 0.00 5 1 0.00 -0.03 0.04 -0.00 -0.06 0.08 0.00 -0.00 -0.00 6 1 0.00 -0.03 -0.04 0.00 0.06 0.08 0.00 -0.00 0.00 7 1 0.68 -0.40 -0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.00 8 1 0.00 -0.24 -0.36 -0.02 0.41 0.56 0.00 0.00 0.00 9 1 0.00 -0.24 0.36 0.02 -0.41 0.56 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 46.04186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 51.263953 193.494145 222.161518 X 0.994623 -0.103566 0.000000 Y 0.103566 0.994623 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.68957 0.44763 0.38987 Rotational constants (GHZ): 35.20488 9.32711 8.12355 Zero-point vibrational energy 208889.9 (Joules/Mol) 49.92588 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 336.47 389.14 600.15 1182.09 1287.66 (Kelvin) 1480.57 1576.97 1694.46 1824.00 1869.19 2022.10 2083.40 2133.99 2159.15 2194.36 4287.47 4323.66 4362.53 4454.98 4463.02 5522.01 Zero-point correction= 0.079562 (Hartree/Particle) Thermal correction to Energy= 0.083912 Thermal correction to Enthalpy= 0.084856 Thermal correction to Gibbs Free Energy= 0.054107 Sum of electronic and zero-point Energies= -155.018882 Sum of electronic and thermal Energies= -155.014533 Sum of electronic and thermal Enthalpies= -155.013588 Sum of electronic and thermal Free Energies= -155.044337 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.655 13.614 64.716 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.406 Rotational 0.889 2.981 22.315 Vibrational 50.878 7.653 4.995 Vibration 1 0.654 1.789 1.849 Vibration 2 0.674 1.728 1.593 Vibration 3 0.780 1.433 0.902 Q Log10(Q) Ln(Q) Total Bot 0.129568D-24 -24.887501 -57.305589 Total V=0 0.511007D+12 11.708427 26.959650 Vib (Bot) 0.627908D-36 -36.202104 -83.358425 Vib (Bot) 1 0.840776D+00 -0.075320 -0.173430 Vib (Bot) 2 0.714388D+00 -0.146066 -0.336329 Vib (Bot) 3 0.421870D+00 -0.374821 -0.863058 Vib (V=0) 0.247642D+01 0.393824 0.906813 Vib (V=0) 1 0.147821D+01 0.169738 0.390835 Vib (V=0) 2 0.137198D+01 0.137348 0.316256 Vib (V=0) 3 0.115420D+01 0.062280 0.143405 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.122796D+08 7.089183 16.323448 Rotational 0.168043D+05 4.225420 9.729389 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003638 -0.000000000 0.000041538 2 6 -0.000056794 0.000000000 -0.000054196 3 8 0.000032833 -0.000000000 0.000041831 4 1 0.000017635 -0.000000000 0.000005648 5 1 0.000008623 -0.000015673 0.000002647 6 1 0.000008623 0.000015673 0.000002647 7 1 0.000018440 0.000000000 -0.000012503 8 1 -0.000012861 -0.000020571 -0.000013807 9 1 -0.000012861 0.000020571 -0.000013807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056794 RMS 0.000022592 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062387 RMS 0.000017613 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 --- 0.00197 0.00276 0.04370 0.04454 0.04916 Eigenvalues --- 0.06267 0.09994 0.11984 0.12324 0.13322 Eigenvalues --- 0.15900 0.16461 0.24142 0.29976 0.31322 Eigenvalues --- 0.31353 0.33398 0.33454 0.34304 0.36942 Eigenvalues --- 0.53024 Angle between quadratic step and forces= 29.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012587 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.07D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86291 -0.00000 0.00000 -0.00009 -0.00009 2.86282 R2 2.06480 -0.00001 0.00000 -0.00003 -0.00003 2.06477 R3 2.06308 -0.00002 0.00000 -0.00004 -0.00004 2.06304 R4 2.06308 -0.00002 0.00000 -0.00004 -0.00004 2.06304 R5 2.70289 0.00006 0.00000 0.00020 0.00020 2.70309 R6 2.07352 -0.00002 0.00000 -0.00006 -0.00006 2.07346 R7 2.07352 -0.00002 0.00000 -0.00006 -0.00006 2.07346 R8 1.81904 0.00001 0.00000 0.00001 0.00001 1.81905 A1 1.92664 0.00002 0.00000 0.00009 0.00009 1.92672 A2 1.92914 0.00002 0.00000 0.00019 0.00019 1.92933 A3 1.92914 0.00002 0.00000 0.00019 0.00019 1.92933 A4 1.89391 -0.00002 0.00000 -0.00017 -0.00017 1.89374 A5 1.89391 -0.00002 0.00000 -0.00017 -0.00017 1.89374 A6 1.89010 -0.00002 0.00000 -0.00015 -0.00015 1.88996 A7 1.88546 0.00003 0.00000 0.00011 0.00011 1.88557 A8 1.92352 -0.00000 0.00000 0.00006 0.00006 1.92358 A9 1.92352 -0.00000 0.00000 0.00006 0.00006 1.92358 A10 1.92457 -0.00001 0.00000 -0.00009 -0.00009 1.92448 A11 1.92457 -0.00001 0.00000 -0.00009 -0.00009 1.92448 A12 1.88252 -0.00000 0.00000 -0.00005 -0.00005 1.88248 A13 1.90212 0.00003 0.00000 0.00011 0.00011 1.90223 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.03788 0.00000 0.00000 -0.00001 -0.00001 -1.03789 D3 1.03788 -0.00000 0.00000 0.00001 0.00001 1.03789 D4 -1.04616 -0.00000 0.00000 -0.00003 -0.00003 -1.04619 D5 1.05756 0.00000 0.00000 -0.00004 -0.00004 1.05752 D6 3.13332 -0.00000 0.00000 -0.00002 -0.00002 3.13329 D7 1.04616 0.00000 0.00000 0.00003 0.00003 1.04619 D8 -3.13332 0.00000 0.00000 0.00002 0.00002 -3.13329 D9 -1.05756 -0.00000 0.00000 0.00004 0.00004 -1.05752 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 1.03854 -0.00001 0.00000 -0.00009 -0.00009 1.03845 D12 -1.03854 0.00001 0.00000 0.00009 0.00009 -1.03845 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000320 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-2.388535D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.515 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4303 -DE/DX = 0.0001 ! ! R6 R(2,5) 1.0973 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0973 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9626 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.3881 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.5313 -DE/DX = 0.0 ! ! A3 A(2,1,9) 110.5313 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.5128 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.5128 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.295 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.0288 -DE/DX = 0.0 ! ! A8 A(1,2,5) 110.2097 -DE/DX = 0.0 ! ! A9 A(1,2,6) 110.2097 -DE/DX = 0.0 ! ! A10 A(3,2,5) 110.2699 -DE/DX = 0.0 ! ! A11 A(3,2,6) 110.2699 -DE/DX = 0.0 ! ! A12 A(5,2,6) 107.8606 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.9835 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -59.4662 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 59.4662 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -59.9403 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) 60.5935 -DE/DX = 0.0 ! ! D6 D(8,1,2,6) 179.5259 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) 59.9403 -DE/DX = 0.0 ! ! D8 D(9,1,2,5) -179.5259 -DE/DX = 0.0 ! ! D9 D(9,1,2,6) -60.5935 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(5,2,3,4) 59.5039 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) -59.5039 -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 0.658593D+00 0.167398D+01 0.558378D+01 x -0.549824D+00 -0.139751D+01 -0.466160D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.362543D+00 0.921493D+00 0.307377D+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 0.314841D+02 0.466546D+01 0.519102D+01 aniso 0.517542D+01 0.766918D+00 0.853311D+00 xx 0.317622D+02 0.470668D+01 0.523689D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.288410D+02 0.427379D+01 0.475524D+01 zx 0.161253D+01 0.238953D+00 0.265871D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.338490D+02 0.501590D+01 0.558095D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.01763383 0.00000000 0.01241954 6 2.39326738 -0.00000000 1.61011222 8 4.52174877 -0.00000000 -0.05577418 1 6.04788556 -0.00000000 0.93407948 1 2.43596192 1.67602935 2.83018893 1 2.43596192 -1.67602935 2.83018893 1 -1.65937282 0.00000000 1.21701700 1 -0.04270189 1.67218693 -1.19442318 1 -0.04270189 -1.67218693 -1.19442318 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.658593D+00 0.167398D+01 0.558378D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.658593D+00 0.167398D+01 0.558378D+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 0.314841D+02 0.466546D+01 0.519102D+01 aniso 0.517542D+01 0.766918D+00 0.853311D+00 xx 0.346988D+02 0.514183D+01 0.572106D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.288410D+02 0.427379D+01 0.475524D+01 zx 0.323767D+00 0.479773D-01 0.533820D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.309125D+02 0.458075D+01 0.509677D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H6O1\BESSELMAN\19-Dec -2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C2H6O ethanol\\0,1\C,-0.0003499524,0.0000000009,0.011408 153\C,-0.014154183,-0.000000001,1.5263322673\O,1.3418363807,-0.0000000 021,1.9813805079\H,1.3491040879,-0.0000000033,2.9439471843\H,-0.540725 2094,0.8869165374,1.9006052449\H,-0.54072521,-0.8869165401,1.900605242 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0.00014243,0.00055180,-0.00053438,0.00044019,-0.00682396,-0.00007215,0 .00032466,0.00175031,-0.00474126,0.01071543,0.00383275,-0.00625361,0.0 0862288,0.00340953,-0.04723526,0.07858368,0.08433839\\0.00000364,0.,-0 .00004154,0.00005679,0.,0.00005420,-0.00003283,0.,-0.00004183,-0.00001 764,0.,-0.00000565,-0.00000862,0.00001567,-0.00000265,-0.00000862,-0.0 0001567,-0.00000265,-0.00001844,0.,0.00001250,0.00001286,0.00002057,0. 00001381,0.00001286,-0.00002057,0.00001381\\\@ The archive entry for this job was punched. THE LENGTH OF A MEETING IS PROPORTIONAL TO THE SQUARE OF THE PARTICIPANTS. Job cpu time: 0 days 0 hours 1 minutes 17.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 17.2 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 19 06:02:18 2024.