Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/61777/Gau-452325.inp" -scrdir="/scratch/webmo-1704971/61777/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 452327. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 9-Aug-2023 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ---------------- C7H8O anisole TS ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.41734 B2 1.36633 B3 1.34535 B4 1.39005 B5 1.4532 B6 1.4532 B7 1.34535 B8 1.1045 B9 1.09623 B10 1.08497 B11 1.09623 B12 1.1045 B13 1.09107 B14 1.10641 B15 1.10641 A1 118.20384 A2 118.86911 A3 121.30479 A4 119.20132 A5 116.72544 A6 122.26114 A7 131.10127 A8 131.44764 A9 121.63704 A10 109.34837 A11 107.59121 A12 105.92287 A13 110.55183 A14 110.55183 D1 90.14215 D2 -179.98521 D3 -0.01613 D4 -0.25389 D5 0.30921 D6 -179.62787 D7 -179.31854 D8 179.99312 D9 -179.72534 D10 -179.47752 D11 180. D12 -59.98373 D13 59.98373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4173 estimate D2E/DX2 ! ! R2 R(1,14) 1.0911 estimate D2E/DX2 ! ! R3 R(1,15) 1.1064 estimate D2E/DX2 ! ! R4 R(1,16) 1.1064 estimate D2E/DX2 ! ! R5 R(2,3) 1.3663 estimate D2E/DX2 ! ! R6 R(3,4) 1.3454 estimate D2E/DX2 ! ! R7 R(3,8) 1.3454 estimate D2E/DX2 ! ! R8 R(4,5) 1.3901 estimate D2E/DX2 ! ! R9 R(4,13) 1.1045 estimate D2E/DX2 ! ! R10 R(5,6) 1.4532 estimate D2E/DX2 ! ! R11 R(5,12) 1.0962 estimate D2E/DX2 ! ! R12 R(6,7) 1.4532 estimate D2E/DX2 ! ! R13 R(6,11) 1.085 estimate D2E/DX2 ! ! R14 R(7,8) 1.3901 estimate D2E/DX2 ! ! R15 R(7,10) 1.0962 estimate D2E/DX2 ! ! R16 R(8,9) 1.1045 estimate D2E/DX2 ! ! A1 A(2,1,14) 105.9229 estimate D2E/DX2 ! ! A2 A(2,1,15) 110.5518 estimate D2E/DX2 ! ! A3 A(2,1,16) 110.5518 estimate D2E/DX2 ! ! A4 A(14,1,15) 110.7399 estimate D2E/DX2 ! ! A5 A(14,1,16) 110.7399 estimate D2E/DX2 ! ! A6 A(15,1,16) 108.3433 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.2038 estimate D2E/DX2 ! ! A8 A(2,3,4) 118.8691 estimate D2E/DX2 ! ! A9 A(2,3,8) 118.8691 estimate D2E/DX2 ! ! A10 A(4,3,8) 122.2611 estimate D2E/DX2 ! ! A11 A(3,4,5) 121.3048 estimate D2E/DX2 ! ! A12 A(3,4,13) 131.1013 estimate D2E/DX2 ! ! A13 A(5,4,13) 107.5912 estimate D2E/DX2 ! ! A14 A(4,5,6) 119.2013 estimate D2E/DX2 ! ! A15 A(4,5,12) 131.4476 estimate D2E/DX2 ! ! A16 A(6,5,12) 109.3484 estimate D2E/DX2 ! ! A17 A(5,6,7) 116.7254 estimate D2E/DX2 ! ! A18 A(5,6,11) 121.637 estimate D2E/DX2 ! ! A19 A(7,6,11) 121.637 estimate D2E/DX2 ! ! A20 A(6,7,8) 119.2013 estimate D2E/DX2 ! ! A21 A(6,7,10) 109.3484 estimate D2E/DX2 ! ! A22 A(8,7,10) 131.4476 estimate D2E/DX2 ! ! A23 A(3,8,7) 121.3048 estimate D2E/DX2 ! ! A24 A(3,8,9) 131.1013 estimate D2E/DX2 ! ! A25 A(7,8,9) 107.5912 estimate D2E/DX2 ! ! D1 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,3) -59.9837 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 59.9837 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 90.1421 estimate D2E/DX2 ! ! D5 D(1,2,3,8) -90.1421 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -179.9852 estimate D2E/DX2 ! ! D7 D(2,3,4,13) -0.6665 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 0.3092 estimate D2E/DX2 ! ! D9 D(8,3,4,13) 179.6279 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 179.9852 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.6665 estimate D2E/DX2 ! ! D12 D(4,3,8,7) -0.3092 estimate D2E/DX2 ! ! D13 D(4,3,8,9) -179.6279 estimate D2E/DX2 ! ! D14 D(3,4,5,6) -0.0161 estimate D2E/DX2 ! ! D15 D(3,4,5,12) 179.3185 estimate D2E/DX2 ! ! D16 D(13,4,5,6) -179.4775 estimate D2E/DX2 ! ! D17 D(13,4,5,12) -0.1429 estimate D2E/DX2 ! ! D18 D(4,5,6,7) -0.2539 estimate D2E/DX2 ! ! D19 D(4,5,6,11) 179.9931 estimate D2E/DX2 ! ! D20 D(12,5,6,7) -179.7253 estimate D2E/DX2 ! ! D21 D(12,5,6,11) 0.5217 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 0.2539 estimate D2E/DX2 ! ! D23 D(5,6,7,10) 179.7253 estimate D2E/DX2 ! ! D24 D(11,6,7,8) -179.9931 estimate D2E/DX2 ! ! D25 D(11,6,7,10) -0.5217 estimate D2E/DX2 ! ! D26 D(6,7,8,3) 0.0161 estimate D2E/DX2 ! ! D27 D(6,7,8,9) 179.4775 estimate D2E/DX2 ! ! D28 D(10,7,8,3) -179.3185 estimate D2E/DX2 ! ! D29 D(10,7,8,9) 0.1429 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= 80 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.417336 3 6 0 1.204108 0.000000 2.063078 4 6 0 1.775157 1.178156 2.372637 5 6 0 2.999142 1.237230 3.028857 6 6 0 3.672331 -0.000000 3.386427 7 6 0 2.999142 -1.237230 3.028857 8 6 0 1.775157 -1.178156 2.372637 9 1 0 1.445178 -2.215840 2.187610 10 1 0 3.610912 -2.088978 3.348189 11 1 0 4.628649 -0.000000 3.898893 12 1 0 3.610912 2.088978 3.348189 13 1 0 1.445178 2.215840 2.187610 14 1 0 -1.049207 0.000000 -0.299327 15 1 0 0.518253 0.897052 -0.388412 16 1 0 0.518253 -0.897052 -0.388412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417336 0.000000 3 C 2.388758 1.366330 0.000000 4 C 3.188831 2.334916 1.345353 0.000000 5 C 4.438419 3.622512 2.384453 1.390055 0.000000 6 C 4.995388 4.166933 2.800603 2.452567 1.453196 7 C 4.438419 3.622512 2.384453 2.786190 2.474461 8 C 3.188831 2.334916 1.345353 2.356311 2.786190 9 H 3.432801 2.755323 2.232391 3.415015 3.878942 10 H 5.349101 4.596815 3.436284 3.872449 3.397043 11 H 6.051922 5.251906 3.885576 3.443824 2.223285 12 H 5.349101 4.596815 3.436284 2.269646 1.096225 13 H 3.432801 2.755323 2.232391 1.104495 2.019944 14 H 1.091069 2.011907 3.264718 4.062570 5.384856 15 H 1.106414 2.081829 2.699055 3.046673 4.236538 16 H 1.106414 2.081829 2.699055 3.675552 4.731564 6 7 8 9 10 6 C 0.000000 7 C 1.453196 0.000000 8 C 2.452567 1.390055 0.000000 9 H 3.362635 2.019944 1.104495 0.000000 10 H 2.090231 1.096225 2.269646 2.460374 0.000000 11 H 1.084973 2.223285 3.443824 4.239448 2.388074 12 H 2.090231 3.397043 3.872449 4.956693 4.177957 13 H 3.362635 3.878942 3.415015 4.431679 4.956693 14 H 5.989800 5.384856 4.062570 4.161341 6.275740 15 H 5.000231 4.731564 3.675552 4.145500 5.695884 16 H 5.000231 4.236538 3.046673 3.038796 4.994738 11 12 13 14 15 11 H 0.000000 12 H 2.388074 0.000000 13 H 4.239448 2.460374 0.000000 14 H 7.061381 6.275740 4.161341 0.000000 15 H 6.006750 4.994738 3.038796 1.808195 0.000000 16 H 6.006750 5.695884 4.145500 1.808195 1.794104 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C3H2O),X(C4H6)] Deg. of freedom 24 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 1.040106 2.538943 0.000000 2 8 0 -0.209030 1.869240 0.000000 3 6 0 -0.209187 0.502910 0.000000 4 6 0 -0.212185 -0.146640 1.178156 5 6 0 -0.212185 -1.535439 1.237230 6 6 0 -0.209234 -2.297693 -0.000000 7 6 0 -0.212185 -1.535439 -1.237230 8 6 0 -0.212185 -0.146640 -1.178156 9 1 0 -0.205034 0.231606 -2.215840 10 1 0 -0.204555 -2.225495 -2.088978 11 1 0 -0.209016 -3.382666 -0.000000 12 1 0 -0.204555 -2.225495 2.088978 13 1 0 -0.205034 0.231606 2.215840 14 1 0 0.808152 3.605071 0.000000 15 1 0 1.627302 2.265721 0.897052 16 1 0 1.627302 2.265721 -0.897052 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8336973 1.5559301 1.2603400 Standard basis: 6-31G(d) (6D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 84 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7460715377 Hartrees. NAtoms= 16 NActive= 16 NUniq= 11 SFac= 2.12D+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= 136 RedAO= T EigKep= 4.71D-04 NBF= 84 52 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 84 52 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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') (A") (A') (A') (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') (A") (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=65206119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.733902738 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (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') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.15089 -10.23521 -10.23397 -10.19280 -10.19278 Alpha occ. eigenvalues -- -10.18927 -10.18552 -10.18551 -1.04740 -0.84846 Alpha occ. eigenvalues -- -0.74681 -0.74480 -0.68295 -0.60645 -0.59080 Alpha occ. eigenvalues -- -0.52421 -0.48045 -0.47620 -0.45723 -0.44019 Alpha occ. eigenvalues -- -0.42962 -0.41257 -0.37455 -0.35575 -0.32686 Alpha occ. eigenvalues -- -0.32614 -0.26534 -0.25034 -0.23401 Alpha virt. eigenvalues -- 0.00183 0.00373 0.08531 0.11174 0.13581 Alpha virt. eigenvalues -- 0.13726 0.14801 0.16065 0.16105 0.18210 Alpha virt. eigenvalues -- 0.18453 0.19460 0.25863 0.29073 0.30860 Alpha virt. eigenvalues -- 0.35921 0.36492 0.46538 0.49746 0.51855 Alpha virt. eigenvalues -- 0.52975 0.53948 0.56306 0.57966 0.59426 Alpha virt. eigenvalues -- 0.59836 0.60910 0.61020 0.61725 0.62811 Alpha virt. eigenvalues -- 0.66313 0.66952 0.69527 0.72985 0.76979 Alpha virt. eigenvalues -- 0.80943 0.82050 0.84339 0.85224 0.85611 Alpha virt. eigenvalues -- 0.86453 0.88945 0.91031 0.91190 0.92661 Alpha virt. eigenvalues -- 0.95699 1.00865 1.06545 1.09407 1.10286 Alpha virt. eigenvalues -- 1.11929 1.17234 1.19560 1.21076 1.25618 Alpha virt. eigenvalues -- 1.35497 1.40075 1.44628 1.45754 1.46628 Alpha virt. eigenvalues -- 1.48506 1.50761 1.53171 1.54469 1.63125 Alpha virt. eigenvalues -- 1.78582 1.79433 1.82416 1.84385 1.90663 Alpha virt. eigenvalues -- 1.92339 1.96240 2.00128 2.05023 2.07314 Alpha virt. eigenvalues -- 2.08518 2.10300 2.13511 2.17151 2.17272 Alpha virt. eigenvalues -- 2.19658 2.22732 2.27271 2.29870 2.31425 Alpha virt. eigenvalues -- 2.40384 2.51255 2.52763 2.55529 2.66832 Alpha virt. eigenvalues -- 2.68948 2.69802 2.70743 2.76591 2.85359 Alpha virt. eigenvalues -- 2.85378 3.03885 3.18228 3.40536 4.03676 Alpha virt. eigenvalues -- 4.07614 4.11906 4.20633 4.26718 4.33389 Alpha virt. eigenvalues -- 4.43940 4.76227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.880672 0.260070 -0.036767 -0.004220 -0.000075 0.000036 2 O 0.260070 8.247692 0.251478 -0.059005 0.004817 0.000231 3 C -0.036767 0.251478 4.490231 0.527468 -0.008284 -0.034966 4 C -0.004220 -0.059005 0.527468 5.034974 0.481702 -0.043043 5 C -0.000075 0.004817 -0.008284 0.481702 4.919477 0.543363 6 C 0.000036 0.000231 -0.034966 -0.043043 0.543363 4.909132 7 C -0.000075 0.004817 -0.008284 -0.032339 -0.034023 0.543363 8 C -0.004220 -0.059005 0.527468 -0.083066 -0.032339 -0.043043 9 H 0.000357 -0.003927 -0.036226 0.005161 0.000328 0.005445 10 H -0.000001 -0.000048 0.002594 0.000625 0.005288 -0.048645 11 H -0.000000 0.000002 0.000663 0.004774 -0.040119 0.351482 12 H -0.000001 -0.000048 0.002594 -0.031765 0.353645 -0.048645 13 H 0.000357 -0.003927 -0.036226 0.357182 -0.054047 0.005445 14 H 0.383540 -0.033324 0.004016 -0.000182 0.000005 -0.000000 15 H 0.358879 -0.041594 -0.000996 0.005950 -0.000584 -0.000012 16 H 0.358879 -0.041594 -0.000996 0.000209 0.000091 -0.000012 7 8 9 10 11 12 1 C -0.000075 -0.004220 0.000357 -0.000001 -0.000000 -0.000001 2 O 0.004817 -0.059005 -0.003927 -0.000048 0.000002 -0.000048 3 C -0.008284 0.527468 -0.036226 0.002594 0.000663 0.002594 4 C -0.032339 -0.083066 0.005161 0.000625 0.004774 -0.031765 5 C -0.034023 -0.032339 0.000328 0.005288 -0.040119 0.353645 6 C 0.543363 -0.043043 0.005445 -0.048645 0.351482 -0.048645 7 C 4.919477 0.481702 -0.054047 0.353645 -0.040119 0.005288 8 C 0.481702 5.034974 0.357182 -0.031765 0.004774 0.000625 9 H -0.054047 0.357182 0.591197 -0.005894 -0.000214 0.000014 10 H 0.353645 -0.031765 -0.005894 0.594925 -0.004622 -0.000296 11 H -0.040119 0.004774 -0.000214 -0.004622 0.600561 -0.004622 12 H 0.005288 0.000625 0.000014 -0.000296 -0.004622 0.594925 13 H 0.000328 0.005161 -0.000100 0.000014 -0.000214 -0.005894 14 H 0.000005 -0.000182 -0.000073 -0.000000 0.000000 -0.000000 15 H 0.000091 0.000209 0.000082 -0.000000 -0.000000 0.000006 16 H -0.000584 0.005950 0.000890 0.000006 -0.000000 -0.000000 13 14 15 16 1 C 0.000357 0.383540 0.358879 0.358879 2 O -0.003927 -0.033324 -0.041594 -0.041594 3 C -0.036226 0.004016 -0.000996 -0.000996 4 C 0.357182 -0.000182 0.005950 0.000209 5 C -0.054047 0.000005 -0.000584 0.000091 6 C 0.005445 -0.000000 -0.000012 -0.000012 7 C 0.000328 0.000005 0.000091 -0.000584 8 C 0.005161 -0.000182 0.000209 0.005950 9 H -0.000100 -0.000073 0.000082 0.000890 10 H 0.000014 -0.000000 -0.000000 0.000006 11 H -0.000214 0.000000 -0.000000 -0.000000 12 H -0.005894 -0.000000 0.000006 -0.000000 13 H 0.591197 -0.000073 0.000890 0.000082 14 H -0.000073 0.546457 -0.032010 -0.032010 15 H 0.000890 -0.032010 0.618722 -0.047536 16 H 0.000082 -0.032010 -0.047536 0.618722 Mulliken charges: 1 1 C -0.197429 2 O -0.526632 3 C 0.356233 4 C -0.164426 5 C -0.139242 6 C -0.140131 7 C -0.139242 8 C -0.164426 9 H 0.139825 10 H 0.134176 11 H 0.127655 12 H 0.134176 13 H 0.139825 14 H 0.163832 15 H 0.137902 16 H 0.137902 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242207 2 O -0.526632 3 C 0.356233 4 C -0.024600 5 C -0.005065 6 C -0.012476 7 C -0.005065 8 C -0.024600 Electronic spatial extent (au): = 967.1769 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2754 Y= -0.3960 Z= 0.0000 Tot= 1.3355 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3266 YY= -42.2100 ZZ= -42.7423 XY= 3.4339 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5670 YY= 2.5496 ZZ= 2.0173 XY= 3.4339 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5177 YYY= 5.9643 ZZZ= 0.0000 XYY= 7.3665 XXY= 8.5852 XXZ= 0.0000 XZZ= -0.4424 YZZ= -0.9364 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -120.7754 YYYY= -771.1788 ZZZZ= -285.4824 XXXY= -78.2386 XXXZ= 0.0000 YYYX= -54.9000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -168.9749 XXZZ= -75.9886 YYZZ= -185.7521 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -24.2638 N-N= 3.457460715377D+02 E-N=-1.497279919645D+03 KE= 3.435059045968D+02 Symmetry A' KE= 2.566762189751D+02 Symmetry A" KE= 8.682968562162D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012645384 -0.000000000 0.001435858 2 8 -0.023697352 0.000000000 0.000850826 3 6 -0.042252818 0.000000000 -0.031424234 4 6 0.042241924 0.079734950 0.021788121 5 6 0.051909343 -0.057148208 0.027946348 6 6 -0.051712116 0.000000000 -0.026921947 7 6 0.051909343 0.057148208 0.027946348 8 6 0.042241924 -0.079734950 0.021788121 9 1 -0.018672449 0.019055121 -0.009704295 10 1 -0.019377285 -0.009329340 -0.009790553 11 1 -0.000077438 0.000000000 -0.000214312 12 1 -0.019377285 0.009329340 -0.009790553 13 1 -0.018672449 -0.019055121 -0.009704295 14 1 0.000604269 0.000000000 -0.002393113 15 1 -0.003856498 -0.003209451 -0.000906161 16 1 -0.003856498 0.003209451 -0.000906161 ------------------------------------------------------------------- Cartesian Forces: Max 0.079734950 RMS 0.029011216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044902214 RMS 0.013897387 Search for a local minimum. Step number 1 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01385 0.01462 0.01590 0.01883 0.01957 Eigenvalues --- 0.02137 0.02192 0.02548 0.02604 0.02627 Eigenvalues --- 0.02766 0.10291 0.10669 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.23533 0.25000 Eigenvalues --- 0.25000 0.32983 0.32983 0.33190 0.33190 Eigenvalues --- 0.34103 0.34103 0.34689 0.35400 0.36338 Eigenvalues --- 0.37048 0.42864 0.44319 0.47303 0.51688 Eigenvalues --- 0.53259 0.55352 RFO step: Lambda=-4.35152183D-02 EMin= 1.38509911D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.737 Iteration 1 RMS(Cart)= 0.02761489 RMS(Int)= 0.00141903 Iteration 2 RMS(Cart)= 0.00158282 RMS(Int)= 0.00015799 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00015799 ClnCor: largest displacement from symmetrization is 2.67D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67838 0.00277 0.00000 0.00432 0.00432 2.68269 R2 2.06182 0.00008 0.00000 0.00014 0.00014 2.06196 R3 2.09082 -0.00409 0.00000 -0.00807 -0.00807 2.08275 R4 2.09082 -0.00409 0.00000 -0.00807 -0.00807 2.08275 R5 2.58199 0.01691 0.00000 0.02223 0.02223 2.60422 R6 2.54235 0.04490 0.00000 0.05910 0.05909 2.60144 R7 2.54235 0.04490 0.00000 0.05910 0.05909 2.60144 R8 2.62682 0.00680 0.00000 0.00994 0.00994 2.63677 R9 2.08719 -0.01070 0.00000 -0.02099 -0.02099 2.06620 R10 2.74614 -0.03184 0.00000 -0.06161 -0.06161 2.68453 R11 2.07157 -0.00642 0.00000 -0.01229 -0.01229 2.05927 R12 2.74614 -0.03184 0.00000 -0.06161 -0.06161 2.68453 R13 2.05030 -0.00017 0.00000 -0.00031 -0.00031 2.04999 R14 2.62682 0.00680 0.00000 0.00994 0.00994 2.63677 R15 2.07157 -0.00642 0.00000 -0.01229 -0.01229 2.05927 R16 2.08719 -0.01070 0.00000 -0.02099 -0.02099 2.06620 A1 1.84870 0.00168 0.00000 0.00479 0.00476 1.85346 A2 1.92949 0.00313 0.00000 0.01201 0.01193 1.94142 A3 1.92949 0.00313 0.00000 0.01201 0.01193 1.94142 A4 1.93278 -0.00342 0.00000 -0.01365 -0.01368 1.91909 A5 1.93278 -0.00342 0.00000 -0.01365 -0.01368 1.91909 A6 1.89095 -0.00104 0.00000 -0.00135 -0.00147 1.88948 A7 2.06305 -0.01247 0.00000 -0.03129 -0.03129 2.03175 A8 2.07466 0.00774 0.00000 0.01089 0.01086 2.08552 A9 2.07466 0.00774 0.00000 0.01089 0.01086 2.08552 A10 2.13386 -0.01548 0.00000 -0.02183 -0.02184 2.11202 A11 2.11717 -0.00895 0.00000 -0.01528 -0.01529 2.10188 A12 2.28815 -0.02296 0.00000 -0.09164 -0.09165 2.19650 A13 1.87782 0.03192 0.00000 0.10699 0.10698 1.98481 A14 2.08046 0.00738 0.00000 0.01061 0.01062 2.09107 A15 2.29419 -0.02724 0.00000 -0.09052 -0.09053 2.20367 A16 1.90849 0.01986 0.00000 0.07994 0.07994 1.98843 A17 2.03724 0.01862 0.00000 0.03119 0.03119 2.06844 A18 2.12297 -0.00931 0.00000 -0.01559 -0.01560 2.10737 A19 2.12297 -0.00931 0.00000 -0.01559 -0.01560 2.10737 A20 2.08046 0.00738 0.00000 0.01061 0.01062 2.09107 A21 1.90849 0.01986 0.00000 0.07994 0.07994 1.98843 A22 2.29419 -0.02724 0.00000 -0.09052 -0.09053 2.20367 A23 2.11717 -0.00895 0.00000 -0.01528 -0.01529 2.10188 A24 2.28815 -0.02296 0.00000 -0.09164 -0.09165 2.19650 A25 1.87782 0.03192 0.00000 0.10699 0.10698 1.98481 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04691 -0.00138 0.00000 -0.00695 -0.00702 -1.05393 D3 1.04691 0.00138 0.00000 0.00695 0.00702 1.05393 D4 1.57328 0.00062 0.00000 0.00605 0.00607 1.57935 D5 -1.57328 -0.00062 0.00000 -0.00605 -0.00607 -1.57935 D6 -3.14133 -0.00152 0.00000 -0.01546 -0.01520 3.12665 D7 -0.01163 -0.00053 0.00000 -0.00601 -0.00626 -0.01790 D8 0.00540 -0.00031 0.00000 -0.00302 -0.00297 0.00243 D9 3.13510 0.00067 0.00000 0.00643 0.00597 3.14107 D10 3.14133 0.00152 0.00000 0.01546 0.01520 -3.12665 D11 0.01163 0.00053 0.00000 0.00601 0.00626 0.01790 D12 -0.00540 0.00031 0.00000 0.00302 0.00297 -0.00243 D13 -3.13510 -0.00067 0.00000 -0.00643 -0.00597 -3.14107 D14 -0.00028 0.00008 0.00000 0.00126 0.00128 0.00100 D15 3.12970 0.00056 0.00000 0.00594 0.00590 3.13560 D16 -3.13247 -0.00041 0.00000 -0.00514 -0.00550 -3.13797 D17 -0.00249 0.00007 0.00000 -0.00046 -0.00089 -0.00338 D18 -0.00443 -0.00001 0.00000 0.00017 0.00013 -0.00430 D19 3.14147 -0.00003 0.00000 0.00045 0.00061 -3.14110 D20 -3.13680 -0.00010 0.00000 -0.00255 -0.00292 -3.13972 D21 0.00910 -0.00012 0.00000 -0.00227 -0.00244 0.00667 D22 0.00443 0.00001 0.00000 -0.00017 -0.00013 0.00430 D23 3.13680 0.00010 0.00000 0.00255 0.00292 3.13972 D24 -3.14147 0.00003 0.00000 -0.00045 -0.00061 3.14110 D25 -0.00910 0.00012 0.00000 0.00227 0.00244 -0.00667 D26 0.00028 -0.00008 0.00000 -0.00126 -0.00128 -0.00100 D27 3.13247 0.00041 0.00000 0.00514 0.00550 3.13797 D28 -3.12970 -0.00056 0.00000 -0.00594 -0.00590 -3.13560 D29 0.00249 -0.00007 0.00000 0.00046 0.00089 0.00338 Item Value Threshold Converged? Maximum Force 0.044902 0.000450 NO RMS Force 0.013897 0.000300 NO Maximum Displacement 0.084126 0.001800 NO RMS Displacement 0.027418 0.001200 NO Predicted change in Energy=-2.222626D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006675 0.000000 0.009177 2 8 0 -0.018135 0.000000 1.428581 3 6 0 1.205222 -0.000000 2.063041 4 6 0 1.802114 1.198209 2.384147 5 6 0 3.032125 1.220948 3.042526 6 6 0 3.673655 -0.000000 3.382839 7 6 0 3.032125 -1.220948 3.042526 8 6 0 1.802114 -1.198209 2.384147 9 1 0 1.400660 -2.191921 2.167652 10 1 0 3.589662 -2.110002 3.336171 11 1 0 4.629871 -0.000000 3.895144 12 1 0 3.589662 2.110002 3.336171 13 1 0 1.400660 2.191921 2.167652 14 1 0 -1.035689 0.000000 -0.313430 15 1 0 0.521222 0.893115 -0.381087 16 1 0 0.521222 -0.893115 -0.381087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419621 0.000000 3 C 2.377998 1.378093 0.000000 4 C 3.209328 2.379520 1.376624 0.000000 5 C 4.454803 3.660549 2.405760 1.395317 0.000000 6 C 4.982804 4.177132 2.799112 2.436341 1.420594 7 C 4.454803 3.660549 2.405760 2.792618 2.441896 8 C 3.209328 2.379520 1.376624 2.396419 2.792618 9 H 3.377385 2.713618 2.203101 3.420675 3.882622 10 H 5.325298 4.594258 3.429071 3.878910 3.390030 11 H 6.039428 5.261929 3.883919 3.422723 2.184139 12 H 5.325298 4.594258 3.429071 2.221046 1.089721 13 H 3.377385 2.713618 2.203101 1.093388 2.090423 14 H 1.091145 2.017429 3.266389 4.094600 5.412972 15 H 1.102143 2.088889 2.690590 3.062725 4.258314 16 H 1.102143 2.088889 2.690590 3.696057 4.742892 6 7 8 9 10 6 C 0.000000 7 C 1.420594 0.000000 8 C 2.436341 1.395317 0.000000 9 H 3.383445 2.090423 1.093388 0.000000 10 H 2.112189 1.089721 2.221046 2.482716 0.000000 11 H 1.084807 2.184139 3.422723 4.268085 2.417973 12 H 2.112189 3.390030 3.878910 4.966257 4.220004 13 H 3.383445 3.882622 3.420675 4.383841 4.966257 14 H 5.986679 5.412972 4.094600 4.110485 6.258240 15 H 4.990254 4.742892 3.696057 4.097185 5.679089 16 H 4.990254 4.258314 3.062725 2.992722 4.971333 11 12 13 14 15 11 H 0.000000 12 H 2.417973 0.000000 13 H 4.268085 2.482716 0.000000 14 H 7.057667 6.258240 4.110485 0.000000 15 H 5.997067 4.971333 2.992722 1.796163 0.000000 16 H 5.997067 5.679089 4.097185 1.796163 1.786230 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C3H2O),X(C4H6)] Deg. of freedom 24 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 1.038113 2.538813 -0.000000 2 8 0 -0.225006 1.890852 -0.000000 3 6 0 -0.207058 0.512876 -0.000000 4 6 0 -0.208479 -0.164905 1.198209 5 6 0 -0.208479 -1.560036 1.220948 6 6 0 -0.205769 -2.286236 0.000000 7 6 0 -0.208479 -1.560036 -1.220948 8 6 0 -0.208479 -0.164905 -1.198209 9 1 0 -0.207058 0.291201 -2.191921 10 1 0 -0.204261 -2.190161 -2.110002 11 1 0 -0.206190 -3.371043 0.000000 12 1 0 -0.204261 -2.190161 2.110002 13 1 0 -0.207058 0.291201 2.191921 14 1 0 0.830634 3.610051 -0.000000 15 1 0 1.625009 2.269336 0.893115 16 1 0 1.625009 2.269336 -0.893115 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8148196 1.5442253 1.2530876 Standard basis: 6-31G(d) (6D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 84 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8446596563 Hartrees. NAtoms= 16 NActive= 16 NUniq= 11 SFac= 2.12D+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= 136 RedAO= T EigKep= 4.73D-04 NBF= 84 52 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 84 52 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61777/Gau-452327.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000920 Ang= -0.11 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (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') (A") (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=65206119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.757811586 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0096 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 0.006610332 -0.000000000 -0.000075418 2 8 -0.008150569 0.000000000 0.003298399 3 6 -0.018028114 0.000000000 -0.014456237 4 6 0.021219942 0.034737052 0.010664805 5 6 0.023864647 -0.029719300 0.012688287 6 6 -0.025238902 0.000000000 -0.013007210 7 6 0.023864647 0.029719300 0.012688287 8 6 0.021219942 -0.034737052 0.010664805 9 1 -0.010199123 0.010217240 -0.005143374 10 1 -0.010878419 -0.006083009 -0.005400547 11 1 0.000541048 -0.000000000 0.000180351 12 1 -0.010878419 0.006083009 -0.005400547 13 1 -0.010199123 -0.010217240 -0.005143374 14 1 -0.000180879 0.000000000 -0.001302693 15 1 -0.001783506 -0.001045040 -0.000127766 16 1 -0.001783506 0.001045040 -0.000127766 ------------------------------------------------------------------- Cartesian Forces: Max 0.034737052 RMS 0.013753380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017024467 RMS 0.006423015 Search for a local minimum. Step number 2 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.39D-02 DEPred=-2.22D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0477D-01 Trust test= 1.08D+00 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01385 0.01462 0.01582 0.01835 0.01913 Eigenvalues --- 0.02137 0.02179 0.02513 0.02569 0.02619 Eigenvalues --- 0.02767 0.10148 0.10611 0.12872 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16069 0.22000 0.22009 0.23492 0.24883 Eigenvalues --- 0.24996 0.32983 0.32985 0.33165 0.33190 Eigenvalues --- 0.34103 0.34148 0.34682 0.35362 0.35705 Eigenvalues --- 0.37085 0.42856 0.44299 0.47474 0.51825 Eigenvalues --- 0.55327 0.55355 RFO step: Lambda=-2.09779320D-03 EMin= 1.38511201D-02 Quartic linear search produced a step of 0.98927. Iteration 1 RMS(Cart)= 0.04318351 RMS(Int)= 0.00283600 Iteration 2 RMS(Cart)= 0.00287330 RMS(Int)= 0.00067458 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00067458 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067458 ClnCor: largest displacement from symmetrization is 1.01D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68269 0.00168 0.00427 0.00161 0.00589 2.68858 R2 2.06196 0.00056 0.00014 0.00297 0.00311 2.06508 R3 2.08275 -0.00163 -0.00798 0.00199 -0.00599 2.07676 R4 2.08275 -0.00163 -0.00798 0.00199 -0.00599 2.07676 R5 2.60422 0.00393 0.02199 -0.01613 0.00586 2.61008 R6 2.60144 0.01498 0.05846 -0.02487 0.03357 2.63502 R7 2.60144 0.01498 0.05846 -0.02487 0.03357 2.63502 R8 2.63677 0.00073 0.00984 -0.01065 -0.00081 2.63595 R9 2.06620 -0.00452 -0.02076 0.00371 -0.01706 2.04914 R10 2.68453 -0.01469 -0.06095 0.00541 -0.05552 2.62901 R11 2.05927 -0.00206 -0.01216 0.00596 -0.00620 2.05307 R12 2.68453 -0.01469 -0.06095 0.00541 -0.05552 2.62901 R13 2.04999 0.00056 -0.00031 0.00359 0.00328 2.05327 R14 2.63677 0.00073 0.00984 -0.01065 -0.00081 2.63595 R15 2.05927 -0.00206 -0.01216 0.00596 -0.00620 2.05307 R16 2.06620 -0.00452 -0.02076 0.00371 -0.01706 2.04914 A1 1.85346 0.00095 0.00471 0.00180 0.00647 1.85994 A2 1.94142 0.00092 0.01180 -0.00691 0.00479 1.94621 A3 1.94142 0.00092 0.01180 -0.00691 0.00479 1.94621 A4 1.91909 -0.00148 -0.01354 0.00195 -0.01163 1.90746 A5 1.91909 -0.00148 -0.01354 0.00195 -0.01163 1.90746 A6 1.88948 0.00011 -0.00145 0.00803 0.00641 1.89589 A7 2.03175 -0.00717 -0.03096 -0.00927 -0.04023 1.99153 A8 2.08552 0.00275 0.01075 -0.00459 0.00607 2.09159 A9 2.08552 0.00275 0.01075 -0.00459 0.00607 2.09159 A10 2.11202 -0.00550 -0.02161 0.00903 -0.01268 2.09933 A11 2.10188 -0.00380 -0.01512 0.00104 -0.01412 2.08777 A12 2.19650 -0.01323 -0.09067 -0.02442 -0.11513 2.08136 A13 1.98481 0.01702 0.10584 0.02341 0.12915 2.11396 A14 2.09107 0.00299 0.01050 -0.00115 0.00939 2.10046 A15 2.20367 -0.01531 -0.08955 -0.03022 -0.11983 2.08384 A16 1.98843 0.01232 0.07908 0.03142 0.11043 2.09886 A17 2.06844 0.00712 0.03086 -0.00880 0.02213 2.09057 A18 2.10737 -0.00356 -0.01543 0.00440 -0.01108 2.09629 A19 2.10737 -0.00356 -0.01543 0.00440 -0.01108 2.09629 A20 2.09107 0.00299 0.01050 -0.00115 0.00939 2.10046 A21 1.98843 0.01232 0.07908 0.03142 0.11043 2.09886 A22 2.20367 -0.01531 -0.08955 -0.03022 -0.11983 2.08384 A23 2.10188 -0.00380 -0.01512 0.00104 -0.01412 2.08777 A24 2.19650 -0.01323 -0.09067 -0.02442 -0.11513 2.08136 A25 1.98481 0.01702 0.10584 0.02341 0.12915 2.11396 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05393 -0.00070 -0.00695 -0.00038 -0.00742 -1.06136 D3 1.05393 0.00070 0.00695 0.00038 0.00742 1.06136 D4 1.57935 0.00038 0.00601 0.00512 0.01095 1.59030 D5 -1.57935 -0.00038 -0.00601 -0.00512 -0.01095 -1.59030 D6 3.12665 -0.00085 -0.01504 -0.01196 -0.02592 3.10073 D7 -0.01790 -0.00030 -0.00619 -0.00039 -0.00774 -0.02563 D8 0.00243 -0.00016 -0.00293 -0.00141 -0.00410 -0.00167 D9 3.14107 0.00038 0.00591 0.01016 0.01408 -3.12804 D10 -3.12665 0.00085 0.01504 0.01196 0.02592 -3.10073 D11 0.01790 0.00030 0.00619 0.00039 0.00774 0.02563 D12 -0.00243 0.00016 0.00293 0.00141 0.00410 0.00167 D13 -3.14107 -0.00038 -0.00591 -0.01016 -0.01408 3.12804 D14 0.00100 0.00006 0.00127 0.00021 0.00151 0.00251 D15 3.13560 0.00038 0.00583 0.00994 0.01516 -3.13243 D16 -3.13797 -0.00038 -0.00544 -0.00996 -0.01663 3.12858 D17 -0.00338 -0.00006 -0.00088 -0.00024 -0.00297 -0.00635 D18 -0.00430 0.00000 0.00013 0.00099 0.00096 -0.00334 D19 -3.14110 0.00004 0.00061 0.00279 0.00415 -3.13695 D20 -3.13972 -0.00018 -0.00289 -0.00736 -0.01193 3.13154 D21 0.00667 -0.00014 -0.00241 -0.00557 -0.00874 -0.00207 D22 0.00430 -0.00000 -0.00013 -0.00099 -0.00096 0.00334 D23 3.13972 0.00018 0.00289 0.00736 0.01193 -3.13154 D24 3.14110 -0.00004 -0.00061 -0.00279 -0.00415 3.13695 D25 -0.00667 0.00014 0.00241 0.00557 0.00874 0.00207 D26 -0.00100 -0.00006 -0.00127 -0.00021 -0.00151 -0.00251 D27 3.13797 0.00038 0.00544 0.00996 0.01663 -3.12858 D28 -3.13560 -0.00038 -0.00583 -0.00994 -0.01516 3.13243 D29 0.00338 0.00006 0.00088 0.00024 0.00297 0.00635 Item Value Threshold Converged? Maximum Force 0.017024 0.000450 NO RMS Force 0.006423 0.000300 NO Maximum Displacement 0.122488 0.001800 NO RMS Displacement 0.043341 0.001200 NO Predicted change in Energy=-8.711298D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029220 0.000000 0.033773 2 8 0 -0.020045 0.000000 1.455655 3 6 0 1.220408 -0.000000 2.063092 4 6 0 1.833143 1.209296 2.389410 5 6 0 3.063355 1.203495 3.046869 6 6 0 3.679823 -0.000000 3.374047 7 6 0 3.063355 -1.203495 3.046869 8 6 0 1.833143 -1.209296 2.389410 9 1 0 1.335842 -2.139818 2.139094 10 1 0 3.533415 -2.147799 3.307025 11 1 0 4.636033 -0.000000 3.890031 12 1 0 3.533415 2.147799 3.307025 13 1 0 1.335842 2.139818 2.139094 14 1 0 -1.006792 0.000000 -0.313895 15 1 0 0.541503 0.892606 -0.351665 16 1 0 0.541503 -0.892606 -0.351665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422735 0.000000 3 C 2.353096 1.381196 0.000000 4 C 3.203991 2.401792 1.394390 0.000000 5 C 4.442198 3.672563 2.410948 1.394886 0.000000 6 C 4.948165 4.167644 2.786993 2.417051 1.391215 7 C 4.442198 3.672563 2.410948 2.786975 2.406990 8 C 3.203991 2.401792 1.394390 2.418592 2.786975 9 H 3.273905 2.623803 2.144277 3.395074 3.871188 10 H 5.254199 4.546174 3.392700 3.873375 3.394085 11 H 6.007782 5.254070 3.873526 3.401537 2.152357 12 H 5.254199 4.546174 3.392700 2.147960 1.086439 13 H 3.273905 2.623803 2.144277 1.084361 2.164499 14 H 1.092792 2.026074 3.257374 4.103107 5.413800 15 H 1.098973 2.092483 2.662463 3.046657 4.243397 16 H 1.098973 2.092483 2.662463 3.687793 4.722648 6 7 8 9 10 6 C 0.000000 7 C 1.391215 0.000000 8 C 2.417051 1.394886 0.000000 9 H 3.405610 2.164499 1.084361 0.000000 10 H 2.153827 1.086439 2.147960 2.488665 0.000000 11 H 1.086544 2.152357 3.401537 4.305330 2.483688 12 H 2.153827 3.394085 3.873375 4.957525 4.295599 13 H 3.405610 3.871188 3.395074 4.279636 4.957525 14 H 5.963663 5.413800 4.103107 4.010475 6.191735 15 H 4.952447 4.722648 3.687793 4.003804 5.619752 16 H 4.952447 4.243397 3.046657 2.896617 4.890098 11 12 13 14 15 11 H 0.000000 12 H 2.483688 0.000000 13 H 4.305330 2.488665 0.000000 14 H 7.036652 6.191735 4.010475 0.000000 15 H 5.962710 4.890098 2.896617 1.787565 0.000000 16 H 5.962710 5.619752 4.003804 1.787565 1.785211 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C3H2O),X(C4H6)] Deg. of freedom 24 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 1.027510 2.522227 -0.000000 2 8 0 -0.249743 1.895489 -0.000000 3 6 0 -0.200799 0.515160 -0.000000 4 6 0 -0.199789 -0.179050 1.209296 5 6 0 -0.199789 -1.573924 1.203495 6 6 0 -0.197779 -2.271831 0.000000 7 6 0 -0.199789 -1.573924 -1.203495 8 6 0 -0.199789 -0.179050 -1.209296 9 1 0 -0.213419 0.377529 -2.139818 10 1 0 -0.207677 -2.111116 -2.147799 11 1 0 -0.202152 -3.358366 0.000000 12 1 0 -0.207677 -2.111116 2.147799 13 1 0 -0.213419 0.377529 2.139818 14 1 0 0.845823 3.599810 -0.000000 15 1 0 1.608906 2.252091 0.892606 16 1 0 1.608906 2.252091 -0.892606 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8281827 1.5518267 1.2603604 Standard basis: 6-31G(d) (6D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 84 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5453420506 Hartrees. NAtoms= 16 NActive= 16 NUniq= 11 SFac= 2.12D+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= 136 RedAO= T EigKep= 4.62D-04 NBF= 84 52 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 84 52 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61777/Gau-452327.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001672 Ang= -0.19 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (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') (A") (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=65206119. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -346.766416647 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0094 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 -0.000589966 0.000000000 -0.001188570 2 8 -0.000242450 0.000000000 0.000176879 3 6 -0.001480015 0.000000000 -0.000250054 4 6 0.000876884 0.001262773 0.000365240 5 6 -0.001669610 0.004430154 -0.000785242 6 6 0.004431829 -0.000000000 0.002412859 7 6 -0.001669610 -0.004430154 -0.000785242 8 6 0.000876884 -0.001262773 0.000365240 9 1 -0.000814296 -0.000981891 -0.000312421 10 1 0.000459337 -0.000188867 0.000152654 11 1 0.000092860 -0.000000000 -0.000001125 12 1 0.000459337 0.000188867 0.000152654 13 1 -0.000814296 0.000981891 -0.000312421 14 1 0.000029395 0.000000000 -0.000085607 15 1 0.000026858 0.000084771 0.000047579 16 1 0.000026858 -0.000084771 0.000047579 ------------------------------------------------------------------- Cartesian Forces: Max 0.004431829 RMS 0.001327970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005000274 RMS 0.001061052 Search for a local minimum. Step number 3 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.61D-03 DEPred=-8.71D-03 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 3.60D-01 DXNew= 8.4853D-01 1.0797D+00 Trust test= 9.88D-01 RLast= 3.60D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01385 0.01462 0.01577 0.01773 0.01852 Eigenvalues --- 0.02137 0.02168 0.02468 0.02524 0.02617 Eigenvalues --- 0.02768 0.10068 0.10578 0.12569 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.16056 0.22000 0.22010 0.23469 0.24962 Eigenvalues --- 0.24981 0.32983 0.32984 0.33190 0.33265 Eigenvalues --- 0.34103 0.34150 0.34688 0.35395 0.37105 Eigenvalues --- 0.37523 0.42858 0.44271 0.47470 0.51822 Eigenvalues --- 0.54359 0.55309 RFO step: Lambda=-1.79501348D-04 EMin= 1.38513200D-02 Quartic linear search produced a step of -0.02846. Iteration 1 RMS(Cart)= 0.00453744 RMS(Int)= 0.00001471 Iteration 2 RMS(Cart)= 0.00000390 RMS(Int)= 0.00001439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001439 ClnCor: largest displacement from symmetrization is 4.77D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68858 0.00116 -0.00017 0.00280 0.00263 2.69121 R2 2.06508 -0.00000 -0.00009 0.00008 -0.00001 2.06507 R3 2.07676 0.00006 0.00017 0.00001 0.00018 2.07693 R4 2.07676 0.00006 0.00017 0.00001 0.00018 2.07693 R5 2.61008 0.00111 -0.00017 0.00230 0.00213 2.61221 R6 2.63502 0.00287 -0.00096 0.00595 0.00499 2.64001 R7 2.63502 0.00287 -0.00096 0.00595 0.00499 2.64001 R8 2.63595 0.00120 0.00002 0.00245 0.00248 2.63843 R9 2.04914 0.00129 0.00049 0.00325 0.00374 2.05288 R10 2.62901 0.00500 0.00158 0.01124 0.01282 2.64183 R11 2.05307 0.00040 0.00018 0.00094 0.00111 2.05419 R12 2.62901 0.00500 0.00158 0.01124 0.01282 2.64183 R13 2.05327 0.00008 -0.00009 0.00031 0.00022 2.05349 R14 2.63595 0.00120 0.00002 0.00245 0.00248 2.63843 R15 2.05307 0.00040 0.00018 0.00094 0.00111 2.05419 R16 2.04914 0.00129 0.00049 0.00325 0.00374 2.05288 A1 1.85994 0.00018 -0.00018 0.00134 0.00116 1.86109 A2 1.94621 -0.00012 -0.00014 -0.00057 -0.00070 1.94551 A3 1.94621 -0.00012 -0.00014 -0.00057 -0.00070 1.94551 A4 1.90746 -0.00001 0.00033 -0.00036 -0.00003 1.90743 A5 1.90746 -0.00001 0.00033 -0.00036 -0.00003 1.90743 A6 1.89589 0.00008 -0.00018 0.00051 0.00033 1.89622 A7 1.99153 0.00116 0.00114 0.00331 0.00445 1.99598 A8 2.09159 -0.00031 -0.00017 -0.00095 -0.00112 2.09047 A9 2.09159 -0.00031 -0.00017 -0.00095 -0.00112 2.09047 A10 2.09933 0.00063 0.00036 0.00193 0.00229 2.10162 A11 2.08777 0.00017 0.00040 0.00026 0.00066 2.08842 A12 2.08136 -0.00033 0.00328 -0.00541 -0.00213 2.07923 A13 2.11396 0.00016 -0.00368 0.00514 0.00147 2.11542 A14 2.10046 -0.00036 -0.00027 -0.00115 -0.00142 2.09905 A15 2.08384 0.00051 0.00341 -0.00095 0.00246 2.08630 A16 2.09886 -0.00015 -0.00314 0.00211 -0.00103 2.09783 A17 2.09057 -0.00025 -0.00063 -0.00015 -0.00078 2.08979 A18 2.09629 0.00012 0.00032 0.00008 0.00039 2.09669 A19 2.09629 0.00012 0.00032 0.00008 0.00039 2.09669 A20 2.10046 -0.00036 -0.00027 -0.00115 -0.00142 2.09905 A21 2.09886 -0.00015 -0.00314 0.00211 -0.00103 2.09783 A22 2.08384 0.00051 0.00341 -0.00095 0.00246 2.08630 A23 2.08777 0.00017 0.00040 0.00026 0.00066 2.08842 A24 2.08136 -0.00033 0.00328 -0.00541 -0.00213 2.07923 A25 2.11396 0.00016 -0.00368 0.00514 0.00147 2.11542 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.06136 0.00003 0.00021 0.00007 0.00028 -1.06108 D3 1.06136 -0.00003 -0.00021 -0.00007 -0.00028 1.06108 D4 1.59030 -0.00003 -0.00031 -0.00031 -0.00061 1.58969 D5 -1.59030 0.00003 0.00031 0.00031 0.00061 -1.58969 D6 3.10073 0.00007 0.00074 0.00127 0.00198 3.10271 D7 -0.02563 0.00007 0.00022 0.00200 0.00225 -0.02339 D8 -0.00167 0.00003 0.00012 0.00072 0.00083 -0.00084 D9 -3.12804 0.00003 -0.00040 0.00145 0.00109 -3.12695 D10 -3.10073 -0.00007 -0.00074 -0.00127 -0.00198 -3.10271 D11 0.02563 -0.00007 -0.00022 -0.00200 -0.00225 0.02339 D12 0.00167 -0.00003 -0.00012 -0.00072 -0.00083 0.00084 D13 3.12804 -0.00003 0.00040 -0.00145 -0.00109 3.12695 D14 0.00251 -0.00001 -0.00004 0.00003 -0.00001 0.00250 D15 -3.13243 -0.00005 -0.00043 -0.00203 -0.00245 -3.13488 D16 3.12858 -0.00001 0.00047 -0.00081 -0.00032 3.12827 D17 -0.00635 -0.00006 0.00008 -0.00288 -0.00276 -0.00911 D18 -0.00334 -0.00002 -0.00003 -0.00077 -0.00080 -0.00414 D19 -3.13695 -0.00005 -0.00012 -0.00254 -0.00267 -3.13962 D20 3.13154 0.00003 0.00034 0.00130 0.00167 3.13321 D21 -0.00207 0.00001 0.00025 -0.00047 -0.00020 -0.00228 D22 0.00334 0.00002 0.00003 0.00077 0.00080 0.00414 D23 -3.13154 -0.00003 -0.00034 -0.00130 -0.00167 -3.13321 D24 3.13695 0.00005 0.00012 0.00254 0.00267 3.13962 D25 0.00207 -0.00001 -0.00025 0.00047 0.00020 0.00228 D26 -0.00251 0.00001 0.00004 -0.00003 0.00001 -0.00250 D27 -3.12858 0.00001 -0.00047 0.00081 0.00032 -3.12827 D28 3.13243 0.00005 0.00043 0.00203 0.00245 3.13488 D29 0.00635 0.00006 -0.00008 0.00288 0.00276 0.00911 Item Value Threshold Converged? Maximum Force 0.005000 0.000450 NO RMS Force 0.001061 0.000300 NO Maximum Displacement 0.010901 0.001800 NO RMS Displacement 0.004535 0.001200 NO Predicted change in Energy=-9.724803D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026581 0.000000 0.030030 2 8 0 -0.019289 0.000000 1.453417 3 6 0 1.220940 -0.000000 2.063869 4 6 0 1.833269 1.212382 2.390799 5 6 0 3.064425 1.209091 3.049288 6 6 0 3.684432 -0.000000 3.378058 7 6 0 3.064425 -1.209091 3.049288 8 6 0 1.833269 -1.212382 2.390799 9 1 0 1.332152 -2.142764 2.139001 10 1 0 3.536117 -2.153568 3.308325 11 1 0 4.641765 -0.000000 3.892198 12 1 0 3.536117 2.153568 3.308325 13 1 0 1.332152 2.142764 2.139001 14 1 0 -1.009866 0.000000 -0.316330 15 1 0 0.538338 0.892788 -0.355949 16 1 0 0.538338 -0.892788 -0.355949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424126 0.000000 3 C 2.358600 1.382324 0.000000 4 C 3.210486 2.404272 1.397033 0.000000 5 C 4.450429 3.676683 2.414827 1.396196 0.000000 6 C 4.958746 4.173942 2.792111 2.423088 1.397998 7 C 4.450429 3.676683 2.414827 2.795154 2.418182 8 C 3.210486 2.404272 1.397033 2.424764 2.795154 9 H 3.277760 2.624472 2.146963 3.401695 3.881279 10 H 5.263261 4.551862 3.398025 3.882160 3.405447 11 H 6.017995 5.260520 3.878766 3.407597 2.158796 12 H 5.263261 4.551862 3.398025 2.151134 1.087028 13 H 3.277760 2.624472 2.146963 1.086339 2.168211 14 H 1.092789 2.028115 3.262184 4.108751 5.421175 15 H 1.099066 2.093281 2.668058 3.053458 4.251682 16 H 1.099066 2.093281 2.668058 3.695025 4.732298 6 7 8 9 10 6 C 0.000000 7 C 1.397998 0.000000 8 C 2.423088 1.396196 0.000000 9 H 3.414663 2.168211 1.086339 0.000000 10 H 2.159795 1.087028 2.151134 2.494975 0.000000 11 H 1.086658 2.158796 3.407597 4.314937 2.490224 12 H 2.159795 3.405447 3.882160 4.968224 4.307135 13 H 3.414663 3.881279 3.401695 4.285529 4.968224 14 H 5.973687 5.421175 4.108751 4.013121 6.200157 15 H 4.963646 4.732298 3.695025 4.008677 5.629731 16 H 4.963646 4.251682 3.053458 2.901268 4.899301 11 12 13 14 15 11 H 0.000000 12 H 2.490224 0.000000 13 H 4.314937 2.494975 0.000000 14 H 7.046463 6.200157 4.013121 0.000000 15 H 5.973435 4.899301 2.901268 1.787618 0.000000 16 H 5.973435 5.629731 4.008677 1.787618 1.785577 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C3H2O),X(C4H6)] Deg. of freedom 24 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 1.028907 2.527338 -0.000000 2 8 0 -0.247863 1.896471 -0.000000 3 6 0 -0.201226 0.514934 -0.000000 4 6 0 -0.200717 -0.179205 1.212382 5 6 0 -0.200717 -1.575398 1.209091 6 6 0 -0.198210 -2.277175 0.000000 7 6 0 -0.200717 -1.575398 -1.209091 8 6 0 -0.200717 -0.179205 -1.212382 9 1 0 -0.215026 0.381434 -2.142764 10 1 0 -0.206670 -2.113504 -2.153568 11 1 0 -0.200068 -3.363832 0.000000 12 1 0 -0.206670 -2.113504 2.153568 13 1 0 -0.215026 0.381434 2.142764 14 1 0 0.845504 3.604627 -0.000000 15 1 0 1.610622 2.258112 0.892788 16 1 0 1.610622 2.258112 -0.892788 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8017984 1.5471940 1.2554791 Standard basis: 6-31G(d) (6D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 84 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8935478087 Hartrees. NAtoms= 16 NActive= 16 NUniq= 11 SFac= 2.12D+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= 136 RedAO= T EigKep= 4.74D-04 NBF= 84 52 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 84 52 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61777/Gau-452327.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000010 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (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') (A") (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=65206119. 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) = -346.766497314 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0096 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 0.000130663 0.000000000 -0.000379051 2 8 0.000077345 -0.000000000 0.000208413 3 6 -0.000415652 0.000000000 -0.000267517 4 6 0.000518311 0.000163310 0.000268420 5 6 -0.000109917 -0.000867611 -0.000068085 6 6 -0.000699371 0.000000000 -0.000412079 7 6 -0.000109917 0.000867611 -0.000068085 8 6 0.000518311 -0.000163310 0.000268420 9 1 -0.000042636 0.000132857 0.000006667 10 1 0.000166827 0.000229481 0.000091544 11 1 -0.000145030 0.000000000 -0.000043028 12 1 0.000166827 -0.000229481 0.000091544 13 1 -0.000042636 -0.000132857 0.000006667 14 1 0.000007755 -0.000000000 0.000166253 15 1 -0.000010440 -0.000007168 0.000064959 16 1 -0.000010440 0.000007168 0.000064959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867611 RMS 0.000276255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001117871 RMS 0.000230782 Search for a local minimum. Step number 4 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -8.07D-05 DEPred=-9.72D-05 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 1.4270D+00 7.1464D-02 Trust test= 8.29D-01 RLast= 2.38D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01386 0.01462 0.01577 0.01774 0.01854 Eigenvalues --- 0.02137 0.02169 0.02465 0.02523 0.02617 Eigenvalues --- 0.02765 0.10076 0.10574 0.12679 0.15495 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16026 Eigenvalues --- 0.16053 0.22000 0.22025 0.23470 0.24968 Eigenvalues --- 0.24982 0.32978 0.32983 0.33138 0.33190 Eigenvalues --- 0.34103 0.34150 0.34685 0.35381 0.37111 Eigenvalues --- 0.42522 0.44259 0.44289 0.48789 0.51621 Eigenvalues --- 0.54491 0.55314 RFO step: Lambda=-4.61275253D-06 EMin= 1.38595064D-02 Quartic linear search produced a step of -0.14265. Iteration 1 RMS(Cart)= 0.00101357 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000019 ClnCor: largest displacement from symmetrization is 4.55D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69121 0.00009 -0.00037 0.00062 0.00024 2.69145 R2 2.06507 -0.00006 0.00000 -0.00014 -0.00014 2.06493 R3 2.07693 -0.00003 -0.00003 -0.00005 -0.00008 2.07686 R4 2.07693 -0.00003 -0.00003 -0.00005 -0.00008 2.07686 R5 2.61221 -0.00023 -0.00030 -0.00005 -0.00035 2.61186 R6 2.64001 0.00002 -0.00071 0.00089 0.00018 2.64019 R7 2.64001 0.00002 -0.00071 0.00089 0.00018 2.64019 R8 2.63843 -0.00042 -0.00035 -0.00036 -0.00071 2.63772 R9 2.05288 -0.00010 -0.00053 0.00040 -0.00014 2.05275 R10 2.64183 -0.00112 -0.00183 -0.00044 -0.00227 2.63957 R11 2.05419 -0.00011 -0.00016 -0.00006 -0.00022 2.05396 R12 2.64183 -0.00112 -0.00183 -0.00044 -0.00227 2.63957 R13 2.05349 -0.00015 -0.00003 -0.00032 -0.00035 2.05314 R14 2.63843 -0.00042 -0.00035 -0.00036 -0.00071 2.63772 R15 2.05419 -0.00011 -0.00016 -0.00006 -0.00022 2.05396 R16 2.05288 -0.00010 -0.00053 0.00040 -0.00014 2.05275 A1 1.86109 -0.00022 -0.00017 -0.00104 -0.00121 1.85989 A2 1.94551 -0.00003 0.00010 -0.00026 -0.00016 1.94534 A3 1.94551 -0.00003 0.00010 -0.00026 -0.00016 1.94534 A4 1.90743 0.00010 0.00000 0.00049 0.00049 1.90793 A5 1.90743 0.00010 0.00000 0.00049 0.00049 1.90793 A6 1.89622 0.00008 -0.00005 0.00059 0.00055 1.89677 A7 1.99598 -0.00009 -0.00063 0.00042 -0.00021 1.99577 A8 2.09047 0.00014 0.00016 0.00015 0.00031 2.09078 A9 2.09047 0.00014 0.00016 0.00015 0.00031 2.09078 A10 2.10162 -0.00029 -0.00033 -0.00031 -0.00063 2.10099 A11 2.08842 -0.00011 -0.00009 -0.00015 -0.00025 2.08818 A12 2.07923 -0.00005 0.00030 -0.00071 -0.00041 2.07883 A13 2.11542 0.00016 -0.00021 0.00086 0.00065 2.11607 A14 2.09905 0.00016 0.00020 0.00020 0.00040 2.09945 A15 2.08630 0.00021 -0.00035 0.00175 0.00140 2.08771 A16 2.09783 -0.00037 0.00015 -0.00196 -0.00181 2.09602 A17 2.08979 0.00019 0.00011 0.00021 0.00032 2.09011 A18 2.09669 -0.00009 -0.00006 -0.00011 -0.00016 2.09652 A19 2.09669 -0.00009 -0.00006 -0.00011 -0.00016 2.09652 A20 2.09905 0.00016 0.00020 0.00020 0.00040 2.09945 A21 2.09783 -0.00037 0.00015 -0.00196 -0.00181 2.09602 A22 2.08630 0.00021 -0.00035 0.00175 0.00140 2.08771 A23 2.08842 -0.00011 -0.00009 -0.00015 -0.00025 2.08818 A24 2.07923 -0.00005 0.00030 -0.00071 -0.00041 2.07883 A25 2.11542 0.00016 -0.00021 0.00086 0.00065 2.11607 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.06108 -0.00003 -0.00004 -0.00020 -0.00024 -1.06131 D3 1.06108 0.00003 0.00004 0.00020 0.00024 1.06131 D4 1.58969 0.00001 0.00009 0.00006 0.00015 1.58984 D5 -1.58969 -0.00001 -0.00009 -0.00006 -0.00015 -1.58984 D6 3.10271 0.00000 -0.00028 0.00030 0.00002 3.10273 D7 -0.02339 0.00001 -0.00032 0.00071 0.00039 -0.02299 D8 -0.00084 0.00001 -0.00012 0.00041 0.00029 -0.00055 D9 -3.12695 0.00002 -0.00016 0.00082 0.00067 -3.12628 D10 -3.10271 -0.00000 0.00028 -0.00030 -0.00002 -3.10273 D11 0.02339 -0.00001 0.00032 -0.00071 -0.00039 0.02299 D12 0.00084 -0.00001 0.00012 -0.00041 -0.00029 0.00055 D13 3.12695 -0.00002 0.00016 -0.00082 -0.00067 3.12628 D14 0.00250 -0.00000 0.00000 -0.00006 -0.00006 0.00243 D15 -3.13488 0.00001 0.00035 -0.00003 0.00032 -3.13456 D16 3.12827 -0.00001 0.00004 -0.00050 -0.00046 3.12781 D17 -0.00911 -0.00001 0.00039 -0.00047 -0.00007 -0.00918 D18 -0.00414 -0.00000 0.00011 -0.00028 -0.00016 -0.00430 D19 -3.13962 0.00002 0.00038 0.00068 0.00106 -3.13856 D20 3.13321 -0.00001 -0.00024 -0.00030 -0.00054 3.13267 D21 -0.00228 0.00001 0.00003 0.00065 0.00068 -0.00159 D22 0.00414 0.00000 -0.00011 0.00028 0.00016 0.00430 D23 -3.13321 0.00001 0.00024 0.00030 0.00054 -3.13267 D24 3.13962 -0.00002 -0.00038 -0.00068 -0.00106 3.13856 D25 0.00228 -0.00001 -0.00003 -0.00065 -0.00068 0.00159 D26 -0.00250 0.00000 -0.00000 0.00006 0.00006 -0.00243 D27 -3.12827 0.00001 -0.00004 0.00050 0.00046 -3.12781 D28 3.13488 -0.00001 -0.00035 0.00003 -0.00032 3.13456 D29 0.00911 0.00001 -0.00039 0.00047 0.00007 0.00918 Item Value Threshold Converged? Maximum Force 0.001118 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.003950 0.001800 NO RMS Displacement 0.001014 0.001200 YES Predicted change in Energy=-4.564252D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026762 0.000000 0.029661 2 8 0 -0.019335 0.000000 1.453169 3 6 0 1.220759 -0.000000 2.063471 4 6 0 1.833410 1.212245 2.390711 5 6 0 3.064283 1.208166 3.048929 6 6 0 3.683658 -0.000000 3.377193 7 6 0 3.064283 -1.208166 3.048929 8 6 0 1.833410 -1.212245 2.390711 9 1 0 1.332005 -2.142510 2.139367 10 1 0 3.537376 -2.151478 3.309161 11 1 0 4.640396 -0.000000 3.892053 12 1 0 3.537376 2.151478 3.309161 13 1 0 1.332005 2.142510 2.139367 14 1 0 -1.009977 0.000000 -0.315586 15 1 0 0.538376 0.892930 -0.356063 16 1 0 0.538376 -0.892930 -0.356063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424254 0.000000 3 C 2.358392 1.382136 0.000000 4 C 3.210618 2.404409 1.397127 0.000000 5 C 4.449964 3.676250 2.414409 1.395821 0.000000 6 C 4.957708 4.173012 2.791369 2.422004 1.396799 7 C 4.449964 3.676250 2.414409 2.794045 2.416332 8 C 3.210618 2.404409 1.397127 2.424489 2.794045 9 H 3.277937 2.624374 2.146738 3.401317 3.880093 10 H 5.263876 4.552335 3.398134 3.880938 3.402755 11 H 6.016950 5.259396 3.877838 3.406279 2.157465 12 H 5.263876 4.552335 3.398134 2.151560 1.086911 13 H 3.277937 2.624374 2.146738 1.086266 2.168199 14 H 1.092713 2.027280 3.261302 4.108336 5.420260 15 H 1.099026 2.093247 2.667792 3.053496 4.251299 16 H 1.099026 2.093247 2.667792 3.695083 4.731678 6 7 8 9 10 6 C 0.000000 7 C 1.396799 0.000000 8 C 2.422004 1.395821 0.000000 9 H 3.413625 2.168199 1.086266 0.000000 10 H 2.157518 1.086911 2.151560 2.496429 0.000000 11 H 1.086475 2.157465 3.406279 4.313665 2.487021 12 H 2.157518 3.402755 3.880938 4.966932 4.302955 13 H 3.413625 3.880093 3.401317 4.285020 4.966932 14 H 5.972171 5.420260 4.108336 4.012733 6.200489 15 H 4.962592 4.731678 3.695083 4.008855 5.629945 16 H 4.962592 4.251299 3.053496 2.901459 4.900184 11 12 13 14 15 11 H 0.000000 12 H 2.487021 0.000000 13 H 4.313665 2.496429 0.000000 14 H 7.044923 6.200489 4.012733 0.000000 15 H 5.972468 4.900184 2.901459 1.787837 0.000000 16 H 5.972468 5.629945 4.008855 1.787837 1.785861 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C3H2O),X(C4H6)] Deg. of freedom 24 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 1.029324 2.527094 -0.000000 2 8 0 -0.247707 1.896467 -0.000000 3 6 0 -0.201105 0.515116 -0.000000 4 6 0 -0.200771 -0.179454 1.212245 5 6 0 -0.200771 -1.575268 1.208166 6 6 0 -0.198169 -2.276251 0.000000 7 6 0 -0.200771 -1.575268 -1.208166 8 6 0 -0.200771 -0.179454 -1.212245 9 1 0 -0.215573 0.381226 -2.142510 10 1 0 -0.207157 -2.115173 -2.151478 11 1 0 -0.201024 -3.362722 0.000000 12 1 0 -0.207157 -2.115173 2.151478 13 1 0 -0.215573 0.381226 2.142510 14 1 0 0.844884 3.604129 -0.000000 15 1 0 1.610727 2.257830 0.892930 16 1 0 1.610727 2.257830 -0.892930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8053905 1.5474795 1.2559301 Standard basis: 6-31G(d) (6D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 84 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9644711850 Hartrees. NAtoms= 16 NActive= 16 NUniq= 11 SFac= 2.12D+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= 136 RedAO= T EigKep= 4.72D-04 NBF= 84 52 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 84 52 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61777/Gau-452327.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000043 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (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') (A") (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=65206119. 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) = -346.766502382 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0096 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 0.000012785 0.000000000 -0.000190441 2 8 0.000114557 -0.000000000 0.000175772 3 6 -0.000205860 0.000000000 -0.000109177 4 6 0.000165212 0.000131088 0.000073693 5 6 -0.000127962 0.000000770 -0.000063306 6 6 -0.000043453 -0.000000000 0.000002673 7 6 -0.000127962 -0.000000770 -0.000063306 8 6 0.000165212 -0.000131088 0.000073693 9 1 -0.000021411 0.000058614 -0.000001424 10 1 0.000045553 0.000026561 0.000019822 11 1 0.000003668 0.000000000 -0.000012676 12 1 0.000045553 -0.000026561 0.000019822 13 1 -0.000021411 -0.000058614 -0.000001424 14 1 0.000007490 -0.000000000 0.000018406 15 1 -0.000005986 -0.000017488 0.000028937 16 1 -0.000005986 0.000017488 0.000028937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205860 RMS 0.000078302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136847 RMS 0.000039195 Search for a local minimum. Step number 5 out of a maximum of 80 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 2 3 4 5 DE= -5.07D-06 DEPred=-4.56D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.74D-03 DXNew= 1.4270D+00 1.7228D-02 Trust test= 1.11D+00 RLast= 5.74D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01393 0.01462 0.01578 0.01775 0.01857 Eigenvalues --- 0.02137 0.02169 0.02459 0.02523 0.02617 Eigenvalues --- 0.02762 0.10093 0.10582 0.12823 0.13676 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16049 Eigenvalues --- 0.16061 0.22000 0.22087 0.23473 0.24959 Eigenvalues --- 0.24982 0.32939 0.32983 0.33190 0.33237 Eigenvalues --- 0.34103 0.34149 0.34678 0.35385 0.37111 Eigenvalues --- 0.40679 0.44287 0.45873 0.46642 0.52214 Eigenvalues --- 0.54333 0.55313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-4.49587619D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12386 -0.12386 Iteration 1 RMS(Cart)= 0.00032012 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 2.67D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69145 0.00011 0.00003 0.00030 0.00033 2.69178 R2 2.06493 -0.00001 -0.00002 -0.00003 -0.00005 2.06488 R3 2.07686 -0.00003 -0.00001 -0.00009 -0.00010 2.07676 R4 2.07686 -0.00003 -0.00001 -0.00009 -0.00010 2.07676 R5 2.61186 -0.00014 -0.00004 -0.00026 -0.00030 2.61156 R6 2.64019 0.00008 0.00002 0.00021 0.00023 2.64042 R7 2.64019 0.00008 0.00002 0.00021 0.00023 2.64042 R8 2.63772 -0.00011 -0.00009 -0.00019 -0.00028 2.63744 R9 2.05275 -0.00004 -0.00002 -0.00010 -0.00012 2.05263 R10 2.63957 -0.00003 -0.00028 0.00018 -0.00010 2.63947 R11 2.05396 0.00000 -0.00003 0.00003 0.00001 2.05397 R12 2.63957 -0.00003 -0.00028 0.00018 -0.00010 2.63947 R13 2.05314 -0.00000 -0.00004 0.00002 -0.00002 2.05312 R14 2.63772 -0.00011 -0.00009 -0.00019 -0.00028 2.63744 R15 2.05396 0.00000 -0.00003 0.00003 0.00001 2.05397 R16 2.05275 -0.00004 -0.00002 -0.00010 -0.00012 2.05263 A1 1.85989 -0.00001 -0.00015 0.00005 -0.00010 1.85979 A2 1.94534 -0.00002 -0.00002 -0.00017 -0.00019 1.94516 A3 1.94534 -0.00002 -0.00002 -0.00017 -0.00019 1.94516 A4 1.90793 0.00002 0.00006 0.00012 0.00018 1.90810 A5 1.90793 0.00002 0.00006 0.00012 0.00018 1.90810 A6 1.89677 0.00002 0.00007 0.00007 0.00013 1.89690 A7 1.99577 -0.00002 -0.00003 -0.00007 -0.00010 1.99567 A8 2.09078 0.00000 0.00004 -0.00005 -0.00001 2.09077 A9 2.09078 0.00000 0.00004 -0.00005 -0.00001 2.09077 A10 2.10099 -0.00000 -0.00008 0.00011 0.00003 2.10102 A11 2.08818 -0.00002 -0.00003 -0.00005 -0.00008 2.08809 A12 2.07883 -0.00004 -0.00005 -0.00032 -0.00037 2.07845 A13 2.11607 0.00006 0.00008 0.00037 0.00045 2.11652 A14 2.09945 -0.00000 0.00005 -0.00009 -0.00004 2.09942 A15 2.08771 0.00006 0.00017 0.00030 0.00047 2.08817 A16 2.09602 -0.00006 -0.00022 -0.00021 -0.00043 2.09558 A17 2.09011 0.00005 0.00004 0.00016 0.00020 2.09032 A18 2.09652 -0.00002 -0.00002 -0.00008 -0.00010 2.09642 A19 2.09652 -0.00002 -0.00002 -0.00008 -0.00010 2.09642 A20 2.09945 -0.00000 0.00005 -0.00009 -0.00004 2.09942 A21 2.09602 -0.00006 -0.00022 -0.00021 -0.00043 2.09558 A22 2.08771 0.00006 0.00017 0.00030 0.00047 2.08817 A23 2.08818 -0.00002 -0.00003 -0.00005 -0.00008 2.08809 A24 2.07883 -0.00004 -0.00005 -0.00032 -0.00037 2.07845 A25 2.11607 0.00006 0.00008 0.00037 0.00045 2.11652 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.06131 0.00000 -0.00003 0.00007 0.00005 -1.06127 D3 1.06131 -0.00000 0.00003 -0.00007 -0.00005 1.06127 D4 1.58984 -0.00000 0.00002 -0.00006 -0.00004 1.58980 D5 -1.58984 0.00000 -0.00002 0.00006 0.00004 -1.58980 D6 3.10273 0.00000 0.00000 0.00010 0.00010 3.10283 D7 -0.02299 0.00000 0.00005 0.00018 0.00023 -0.02276 D8 -0.00055 0.00000 0.00004 -0.00001 0.00002 -0.00053 D9 -3.12628 0.00000 0.00008 0.00007 0.00016 -3.12612 D10 -3.10273 -0.00000 -0.00000 -0.00010 -0.00010 -3.10283 D11 0.02299 -0.00000 -0.00005 -0.00018 -0.00023 0.02276 D12 0.00055 -0.00000 -0.00004 0.00001 -0.00002 0.00053 D13 3.12628 -0.00000 -0.00008 -0.00007 -0.00016 3.12612 D14 0.00243 -0.00000 -0.00001 -0.00000 -0.00001 0.00242 D15 -3.13456 -0.00000 0.00004 -0.00023 -0.00019 -3.13475 D16 3.12781 -0.00000 -0.00006 -0.00010 -0.00015 3.12766 D17 -0.00918 -0.00001 -0.00001 -0.00032 -0.00033 -0.00951 D18 -0.00430 -0.00000 -0.00002 0.00002 -0.00000 -0.00430 D19 -3.13856 -0.00001 0.00013 -0.00068 -0.00055 -3.13911 D20 3.13267 0.00000 -0.00007 0.00024 0.00018 3.13285 D21 -0.00159 -0.00000 0.00008 -0.00045 -0.00037 -0.00196 D22 0.00430 0.00000 0.00002 -0.00002 0.00000 0.00430 D23 -3.13267 -0.00000 0.00007 -0.00024 -0.00018 -3.13285 D24 3.13856 0.00001 -0.00013 0.00068 0.00055 3.13911 D25 0.00159 0.00000 -0.00008 0.00045 0.00037 0.00196 D26 -0.00243 0.00000 0.00001 0.00000 0.00001 -0.00242 D27 -3.12781 0.00000 0.00006 0.00010 0.00015 -3.12766 D28 3.13456 0.00000 -0.00004 0.00023 0.00019 3.13475 D29 0.00918 0.00001 0.00001 0.00032 0.00033 0.00951 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.001234 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-2.247949D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4243 -DE/DX = 0.0001 ! ! R2 R(1,14) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,15) 1.099 -DE/DX = 0.0 ! ! R4 R(1,16) 1.099 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3821 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3971 -DE/DX = 0.0001 ! ! R7 R(3,8) 1.3971 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3958 -DE/DX = -0.0001 ! ! R9 R(4,13) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3968 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3968 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0865 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3958 -DE/DX = -0.0001 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,14) 106.5637 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.46 -DE/DX = 0.0 ! ! A3 A(2,1,16) 111.46 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.3161 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.3161 -DE/DX = 0.0 ! ! A6 A(15,1,16) 108.6768 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.349 -DE/DX = 0.0 ! ! A8 A(2,3,4) 119.7929 -DE/DX = 0.0 ! ! A9 A(2,3,8) 119.7929 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.3779 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.6436 -DE/DX = 0.0 ! ! A12 A(3,4,13) 119.108 -DE/DX = 0.0 ! ! A13 A(5,4,13) 121.2419 -DE/DX = 0.0001 ! ! A14 A(4,5,6) 120.2898 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.6167 -DE/DX = 0.0001 ! ! A16 A(6,5,12) 120.0929 -DE/DX = -0.0001 ! ! A17 A(5,6,7) 119.7547 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.122 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.122 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.2898 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0929 -DE/DX = -0.0001 ! ! A22 A(8,7,10) 119.6167 -DE/DX = 0.0001 ! ! A23 A(3,8,7) 119.6436 -DE/DX = 0.0 ! ! A24 A(3,8,9) 119.108 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.2419 -DE/DX = 0.0001 ! ! D1 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) -60.8088 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 60.8088 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 91.091 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -91.091 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 177.7734 -DE/DX = 0.0 ! ! D7 D(2,3,4,13) -1.3175 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.0317 -DE/DX = 0.0 ! ! D9 D(8,3,4,13) -179.1226 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -177.7734 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 1.3175 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0317 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 179.1226 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.1394 -DE/DX = 0.0 ! ! D15 D(3,4,5,12) -179.597 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) 179.2103 -DE/DX = 0.0 ! ! D17 D(13,4,5,12) -0.526 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -0.2463 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) -179.8264 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.4888 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) -0.0913 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.2463 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.4888 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 179.8264 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0913 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) -0.1394 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -179.2103 -DE/DX = 0.0 ! ! D28 D(10,7,8,3) 179.597 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.526 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026762 0.000000 0.029661 2 8 0 -0.019335 0.000000 1.453169 3 6 0 1.220759 -0.000000 2.063471 4 6 0 1.833410 1.212245 2.390711 5 6 0 3.064283 1.208166 3.048929 6 6 0 3.683658 -0.000000 3.377193 7 6 0 3.064283 -1.208166 3.048929 8 6 0 1.833410 -1.212245 2.390711 9 1 0 1.332005 -2.142510 2.139367 10 1 0 3.537376 -2.151478 3.309161 11 1 0 4.640396 -0.000000 3.892053 12 1 0 3.537376 2.151478 3.309161 13 1 0 1.332005 2.142510 2.139367 14 1 0 -1.009977 0.000000 -0.315586 15 1 0 0.538376 0.892930 -0.356063 16 1 0 0.538376 -0.892930 -0.356063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424254 0.000000 3 C 2.358392 1.382136 0.000000 4 C 3.210618 2.404409 1.397127 0.000000 5 C 4.449964 3.676250 2.414409 1.395821 0.000000 6 C 4.957708 4.173012 2.791369 2.422004 1.396799 7 C 4.449964 3.676250 2.414409 2.794045 2.416332 8 C 3.210618 2.404409 1.397127 2.424489 2.794045 9 H 3.277937 2.624374 2.146738 3.401317 3.880093 10 H 5.263876 4.552335 3.398134 3.880938 3.402755 11 H 6.016950 5.259396 3.877838 3.406279 2.157465 12 H 5.263876 4.552335 3.398134 2.151560 1.086911 13 H 3.277937 2.624374 2.146738 1.086266 2.168199 14 H 1.092713 2.027280 3.261302 4.108336 5.420260 15 H 1.099026 2.093247 2.667792 3.053496 4.251299 16 H 1.099026 2.093247 2.667792 3.695083 4.731678 6 7 8 9 10 6 C 0.000000 7 C 1.396799 0.000000 8 C 2.422004 1.395821 0.000000 9 H 3.413625 2.168199 1.086266 0.000000 10 H 2.157518 1.086911 2.151560 2.496429 0.000000 11 H 1.086475 2.157465 3.406279 4.313665 2.487021 12 H 2.157518 3.402755 3.880938 4.966932 4.302955 13 H 3.413625 3.880093 3.401317 4.285020 4.966932 14 H 5.972171 5.420260 4.108336 4.012733 6.200489 15 H 4.962592 4.731678 3.695083 4.008855 5.629945 16 H 4.962592 4.251299 3.053496 2.901459 4.900184 11 12 13 14 15 11 H 0.000000 12 H 2.487021 0.000000 13 H 4.313665 2.496429 0.000000 14 H 7.044923 6.200489 4.012733 0.000000 15 H 5.972468 4.900184 2.901459 1.787837 0.000000 16 H 5.972468 5.629945 4.008855 1.787837 1.785861 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C3H2O),X(C4H6)] Deg. of freedom 24 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 1.029324 2.527094 -0.000000 2 8 0 -0.247707 1.896467 -0.000000 3 6 0 -0.201105 0.515116 -0.000000 4 6 0 -0.200771 -0.179454 1.212245 5 6 0 -0.200771 -1.575268 1.208166 6 6 0 -0.198169 -2.276251 0.000000 7 6 0 -0.200771 -1.575268 -1.208166 8 6 0 -0.200771 -0.179454 -1.212245 9 1 0 -0.215573 0.381226 -2.142510 10 1 0 -0.207157 -2.115173 -2.151478 11 1 0 -0.201024 -3.362722 0.000000 12 1 0 -0.207157 -2.115173 2.151478 13 1 0 -0.215573 0.381226 2.142510 14 1 0 0.844884 3.604129 -0.000000 15 1 0 1.610727 2.257830 0.892930 16 1 0 1.610727 2.257830 -0.892930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8053905 1.5474795 1.2559301 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (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') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.15744 -10.23761 -10.23317 -10.19066 -10.19062 Alpha occ. eigenvalues -- -10.18686 -10.18622 -10.18622 -1.04409 -0.84649 Alpha occ. eigenvalues -- -0.74495 -0.74436 -0.68371 -0.60804 -0.58675 Alpha occ. eigenvalues -- -0.52379 -0.48298 -0.46864 -0.45397 -0.43898 Alpha occ. eigenvalues -- -0.42718 -0.41870 -0.37334 -0.35778 -0.35036 Alpha occ. eigenvalues -- -0.33321 -0.26702 -0.24907 -0.23680 Alpha virt. eigenvalues -- 0.00022 0.00580 0.09209 0.11150 0.13937 Alpha virt. eigenvalues -- 0.14267 0.15412 0.16380 0.16421 0.17509 Alpha virt. eigenvalues -- 0.18993 0.19764 0.26085 0.30048 0.30522 Alpha virt. eigenvalues -- 0.35079 0.35238 0.48060 0.50451 0.51851 Alpha virt. eigenvalues -- 0.52694 0.53839 0.54477 0.57720 0.59237 Alpha virt. eigenvalues -- 0.59357 0.60766 0.61339 0.61411 0.61966 Alpha virt. eigenvalues -- 0.66118 0.66373 0.67777 0.73131 0.76945 Alpha virt. eigenvalues -- 0.82671 0.83780 0.84378 0.85196 0.85942 Alpha virt. eigenvalues -- 0.87080 0.88653 0.92511 0.93130 0.94466 Alpha virt. eigenvalues -- 0.95889 0.98926 1.06814 1.07910 1.09674 Alpha virt. eigenvalues -- 1.12022 1.17534 1.18671 1.22154 1.26166 Alpha virt. eigenvalues -- 1.34425 1.41342 1.43295 1.43984 1.45925 Alpha virt. eigenvalues -- 1.49252 1.51038 1.52196 1.56510 1.60659 Alpha virt. eigenvalues -- 1.78508 1.78891 1.83101 1.86452 1.90935 Alpha virt. eigenvalues -- 1.94474 1.97265 1.97437 2.04372 2.06300 Alpha virt. eigenvalues -- 2.08138 2.08933 2.13277 2.15352 2.16738 Alpha virt. eigenvalues -- 2.20248 2.23262 2.28048 2.29843 2.30810 Alpha virt. eigenvalues -- 2.42064 2.50255 2.52664 2.57526 2.66567 Alpha virt. eigenvalues -- 2.67603 2.72091 2.72610 2.73122 2.81269 Alpha virt. eigenvalues -- 2.83597 3.04494 3.11006 3.41601 4.03466 Alpha virt. eigenvalues -- 4.08986 4.11641 4.19346 4.25259 4.32927 Alpha virt. eigenvalues -- 4.42276 4.73676 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.891078 0.259072 -0.039081 -0.004883 -0.000048 0.000030 2 O 0.259072 8.245135 0.232112 -0.053986 0.004710 0.000134 3 C -0.039081 0.232112 4.531948 0.527750 -0.007701 -0.038756 4 C -0.004883 -0.053986 0.527750 5.020140 0.491414 -0.037839 5 C -0.000048 0.004710 -0.007701 0.491414 4.894883 0.548030 6 C 0.000030 0.000134 -0.038756 -0.037839 0.548030 4.859918 7 C -0.000048 0.004710 -0.007701 -0.037671 -0.026932 0.548030 8 C -0.004883 -0.053986 0.527750 -0.077289 -0.037671 -0.037839 9 H 0.000377 -0.002071 -0.038551 0.006836 0.000081 0.004901 10 H -0.000001 -0.000065 0.003367 0.000590 0.004671 -0.042811 11 H -0.000000 0.000002 0.000672 0.004602 -0.042831 0.360227 12 H -0.000001 -0.000065 0.003367 -0.036820 0.355465 -0.042811 13 H 0.000377 -0.002071 -0.038551 0.348497 -0.043894 0.004901 14 H 0.379741 -0.031948 0.004249 -0.000075 0.000007 -0.000000 15 H 0.360150 -0.039909 -0.000674 0.005690 -0.000558 -0.000005 16 H 0.360150 -0.039909 -0.000674 0.000008 0.000059 -0.000005 7 8 9 10 11 12 1 C -0.000048 -0.004883 0.000377 -0.000001 -0.000000 -0.000001 2 O 0.004710 -0.053986 -0.002071 -0.000065 0.000002 -0.000065 3 C -0.007701 0.527750 -0.038551 0.003367 0.000672 0.003367 4 C -0.037671 -0.077289 0.006836 0.000590 0.004602 -0.036820 5 C -0.026932 -0.037671 0.000081 0.004671 -0.042831 0.355465 6 C 0.548030 -0.037839 0.004901 -0.042811 0.360227 -0.042811 7 C 4.894883 0.491414 -0.043894 0.355465 -0.042831 0.004671 8 C 0.491414 5.020140 0.348497 -0.036820 0.004602 0.000590 9 H -0.043894 0.348497 0.595693 -0.005942 -0.000161 0.000016 10 H 0.355465 -0.036820 -0.005942 0.595568 -0.005463 -0.000198 11 H -0.042831 0.004602 -0.000161 -0.005463 0.598526 -0.005463 12 H 0.004671 0.000590 0.000016 -0.000198 -0.005463 0.595568 13 H 0.000081 0.006836 -0.000167 0.000016 -0.000161 -0.005942 14 H 0.000007 -0.000075 -0.000103 -0.000000 0.000000 -0.000000 15 H 0.000059 0.000008 0.000174 -0.000001 -0.000000 0.000009 16 H -0.000558 0.005690 0.000562 0.000009 -0.000000 -0.000001 13 14 15 16 1 C 0.000377 0.379741 0.360150 0.360150 2 O -0.002071 -0.031948 -0.039909 -0.039909 3 C -0.038551 0.004249 -0.000674 -0.000674 4 C 0.348497 -0.000075 0.005690 0.000008 5 C -0.043894 0.000007 -0.000558 0.000059 6 C 0.004901 -0.000000 -0.000005 -0.000005 7 C 0.000081 0.000007 0.000059 -0.000558 8 C 0.006836 -0.000075 0.000008 0.005690 9 H -0.000167 -0.000103 0.000174 0.000562 10 H 0.000016 -0.000000 -0.000001 0.000009 11 H -0.000161 0.000000 -0.000000 -0.000000 12 H -0.005942 -0.000000 0.000009 -0.000001 13 H 0.595693 -0.000103 0.000562 0.000174 14 H -0.000103 0.552873 -0.032973 -0.032973 15 H 0.000562 -0.032973 0.613818 -0.047566 16 H 0.000174 -0.032973 -0.047566 0.613818 Mulliken charges: 1 1 C -0.202030 2 O -0.521864 3 C 0.340476 4 C -0.156963 5 C -0.139685 6 C -0.126106 7 C -0.139685 8 C -0.156963 9 H 0.133753 10 H 0.131616 11 H 0.128276 12 H 0.131616 13 H 0.133753 14 H 0.161375 15 H 0.141216 16 H 0.141216 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.241776 2 O -0.521864 3 C 0.340476 4 C -0.023210 5 C -0.008069 6 C 0.002170 7 C -0.008069 8 C -0.023210 Electronic spatial extent (au): = 968.8236 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2981 Y= -0.2424 Z= -0.0000 Tot= 1.3206 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.2451 YY= -42.6536 ZZ= -42.7516 XY= 3.6104 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3616 YY= 2.2298 ZZ= 2.1318 XY= 3.6104 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3591 YYY= 7.3949 ZZZ= -0.0000 XYY= 7.8118 XXY= 8.3319 XXZ= 0.0000 XZZ= -0.6328 YZZ= -0.1138 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -118.9257 YYYY= -784.5787 ZZZZ= -285.1589 XXXY= -74.5551 XXXZ= -0.0000 YYYX= -50.8443 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -167.7200 XXZZ= -75.3552 YYZZ= -185.8200 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -23.2162 N-N= 3.449644711850D+02 E-N=-1.495708081998D+03 KE= 3.434791249106D+02 Symmetry A' KE= 2.566560085619D+02 Symmetry A" KE= 8.682311634872D+01 B after Tr= -0.019988 -0.000000 -0.044417 Rot= 0.999995 0.000000 0.003065 -0.000000 Ang= 0.35 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,5,A9,4,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,5,A11,6,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.42425359 B2=1.38213635 B3=1.39712719 B4=1.39582085 B5=1.39679931 B6=1.39679931 B7=1.39712719 B8=1.08626597 B9=1.0869108 B10=1.0864747 B11=1.0869108 B12=1.08626597 B13=1.09271313 B14=1.09902559 B15=1.09902559 A1=114.34902287 A2=119.79292003 A3=119.64362774 A4=120.28983495 A5=119.75471844 A6=120.37788988 A7=119.10803117 A8=119.61669907 A9=120.12197289 A10=120.09293958 A11=121.24193513 A12=106.56372527 A13=111.4599919 A14=111.4599919 D1=91.09095136 D2=177.77340731 D3=0.13937015 D4=-0.24626905 D5=-0.03173964 D6=179.12261552 D7=179.59695216 D8=-179.82637165 D9=179.48879227 D10=179.21033981 D11=180. D12=-60.80875854 D13=60.80875854 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-31G(d)\C7H8O1\BESSELMAN\09-Aug-2023 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H8O anisole TS\\0, 1\C,0.0267615774,0.0000000006,0.0296611481\O,-0.0193345545,0.000000000 2,1.4531685918\C,1.2207591142,-0.0000000002,2.0634706414\C,1.833409956 5,1.2122447152,2.3907107317\C,3.0642829655,1.2081660041,3.0489286555\C ,3.6836580038,-0.000000001,3.3771934681\C,3.064282965,-1.2081660057,3. 0489286549\C,1.833409956,-1.212244716,2.3907107311\H,1.3320051978,-2.1 425100483,2.1393674731\H,3.5373761817,-2.1514777164,3.3091610767\H,4.6 403957354,-0.0000000014,3.892052853\H,3.5373761826,2.1514777145,3.3091 610778\H,1.3320051986,2.1425100478,2.1393674741\H,-1.0099766792,0.0000 000009,-0.3155862659\H,0.538376421,0.8929304135,-0.3560625624\H,0.5383 764207,-0.8929304124,-0.3560625629\\Version=ES64L-G16RevC.01\State=1-A '\HF=-346.7665024\RMSD=4.182e-09\RMSF=7.830e-05\Dipole=0.324934,0.,-0. 4054008\Quadrupole=-1.6643975,1.5849346,0.0794628,0.,3.5283278,0.\PG=C S [SG(C3H2O1),X(C4H6)]\\@ The archive entry for this job was punched. ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 1 minutes 42.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 42.5 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 9 15:27:44 2023. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=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-1704971/61777/Gau-452327.chk" ---------------- C7H8O anisole TS ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0267615774,0.0000000006,0.0296611481 O,0,-0.0193345545,0.0000000002,1.4531685918 C,0,1.2207591142,-0.0000000002,2.0634706414 C,0,1.8334099565,1.2122447152,2.3907107317 C,0,3.0642829655,1.2081660041,3.0489286555 C,0,3.6836580038,-0.000000001,3.3771934681 C,0,3.064282965,-1.2081660057,3.0489286549 C,0,1.833409956,-1.212244716,2.3907107311 H,0,1.3320051978,-2.1425100483,2.1393674731 H,0,3.5373761817,-2.1514777164,3.3091610767 H,0,4.6403957354,-0.0000000014,3.892052853 H,0,3.5373761826,2.1514777145,3.3091610778 H,0,1.3320051986,2.1425100478,2.1393674741 H,0,-1.0099766792,0.0000000009,-0.3155862659 H,0,0.538376421,0.8929304135,-0.3560625624 H,0,0.5383764207,-0.8929304124,-0.3560625629 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4243 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.0927 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.099 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.099 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3821 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3971 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3971 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3958 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0863 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3968 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3968 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.0865 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3958 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0863 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 106.5637 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 111.46 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 111.46 calculate D2E/DX2 analytically ! ! A4 A(14,1,15) 109.3161 calculate D2E/DX2 analytically ! ! A5 A(14,1,16) 109.3161 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 108.6768 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.349 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 119.7929 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 119.7929 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 120.3779 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.6436 calculate D2E/DX2 analytically ! ! A12 A(3,4,13) 119.108 calculate D2E/DX2 analytically ! ! A13 A(5,4,13) 121.2419 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 120.2898 calculate D2E/DX2 analytically ! ! A15 A(4,5,12) 119.6167 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 120.0929 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 119.7547 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 120.122 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 120.122 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.2898 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 120.0929 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 119.6167 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 119.6436 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 119.108 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 121.2419 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,3) -60.8088 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 60.8088 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 91.091 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) -91.091 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 177.7734 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,13) -1.3175 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) -0.0317 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,13) -179.1226 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) -177.7734 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 1.3175 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) 0.0317 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) 179.1226 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 0.1394 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,12) -179.597 calculate D2E/DX2 analytically ! ! D16 D(13,4,5,6) 179.2103 calculate D2E/DX2 analytically ! ! D17 D(13,4,5,12) -0.526 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) -0.2463 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,11) -179.8264 calculate D2E/DX2 analytically ! ! D20 D(12,5,6,7) 179.4888 calculate D2E/DX2 analytically ! ! D21 D(12,5,6,11) -0.0913 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 0.2463 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,10) -179.4888 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) 179.8264 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,10) 0.0913 calculate D2E/DX2 analytically ! ! D26 D(6,7,8,3) -0.1394 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,9) -179.2103 calculate D2E/DX2 analytically ! ! D28 D(10,7,8,3) 179.597 calculate D2E/DX2 analytically ! ! D29 D(10,7,8,9) 0.526 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 0.026762 0.000000 0.029661 2 8 0 -0.019335 0.000000 1.453169 3 6 0 1.220759 -0.000000 2.063471 4 6 0 1.833410 1.212245 2.390711 5 6 0 3.064283 1.208166 3.048929 6 6 0 3.683658 -0.000000 3.377193 7 6 0 3.064283 -1.208166 3.048929 8 6 0 1.833410 -1.212245 2.390711 9 1 0 1.332005 -2.142510 2.139367 10 1 0 3.537376 -2.151478 3.309161 11 1 0 4.640396 -0.000000 3.892053 12 1 0 3.537376 2.151478 3.309161 13 1 0 1.332005 2.142510 2.139367 14 1 0 -1.009977 0.000000 -0.315586 15 1 0 0.538376 0.892930 -0.356063 16 1 0 0.538376 -0.892930 -0.356063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424254 0.000000 3 C 2.358392 1.382136 0.000000 4 C 3.210618 2.404409 1.397127 0.000000 5 C 4.449964 3.676250 2.414409 1.395821 0.000000 6 C 4.957708 4.173012 2.791369 2.422004 1.396799 7 C 4.449964 3.676250 2.414409 2.794045 2.416332 8 C 3.210618 2.404409 1.397127 2.424489 2.794045 9 H 3.277937 2.624374 2.146738 3.401317 3.880093 10 H 5.263876 4.552335 3.398134 3.880938 3.402755 11 H 6.016950 5.259396 3.877838 3.406279 2.157465 12 H 5.263876 4.552335 3.398134 2.151560 1.086911 13 H 3.277937 2.624374 2.146738 1.086266 2.168199 14 H 1.092713 2.027280 3.261302 4.108336 5.420260 15 H 1.099026 2.093247 2.667792 3.053496 4.251299 16 H 1.099026 2.093247 2.667792 3.695083 4.731678 6 7 8 9 10 6 C 0.000000 7 C 1.396799 0.000000 8 C 2.422004 1.395821 0.000000 9 H 3.413625 2.168199 1.086266 0.000000 10 H 2.157518 1.086911 2.151560 2.496429 0.000000 11 H 1.086475 2.157465 3.406279 4.313665 2.487021 12 H 2.157518 3.402755 3.880938 4.966932 4.302955 13 H 3.413625 3.880093 3.401317 4.285020 4.966932 14 H 5.972171 5.420260 4.108336 4.012733 6.200489 15 H 4.962592 4.731678 3.695083 4.008855 5.629945 16 H 4.962592 4.251299 3.053496 2.901459 4.900184 11 12 13 14 15 11 H 0.000000 12 H 2.487021 0.000000 13 H 4.313665 2.496429 0.000000 14 H 7.044923 6.200489 4.012733 0.000000 15 H 5.972468 4.900184 2.901459 1.787837 0.000000 16 H 5.972468 5.629945 4.008855 1.787837 1.785861 16 16 H 0.000000 Stoichiometry C7H8O Framework group CS[SG(C3H2O),X(C4H6)] Deg. of freedom 24 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 1.029324 2.527094 0.000000 2 8 0 -0.247707 1.896467 0.000000 3 6 0 -0.201105 0.515116 0.000000 4 6 0 -0.200771 -0.179454 1.212245 5 6 0 -0.200771 -1.575268 1.208166 6 6 0 -0.198169 -2.276251 -0.000000 7 6 0 -0.200771 -1.575268 -1.208166 8 6 0 -0.200771 -0.179454 -1.212245 9 1 0 -0.215573 0.381226 -2.142510 10 1 0 -0.207157 -2.115173 -2.151478 11 1 0 -0.201024 -3.362722 -0.000000 12 1 0 -0.207157 -2.115173 2.151478 13 1 0 -0.215573 0.381226 2.142510 14 1 0 0.844884 3.604129 0.000000 15 1 0 1.610727 2.257830 0.892930 16 1 0 1.610727 2.257830 -0.892930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8053905 1.5474795 1.2559301 Standard basis: 6-31G(d) (6D, 7F) There are 84 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 84 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 136 basis functions, 256 primitive gaussians, 136 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9644711850 Hartrees. NAtoms= 16 NActive= 16 NUniq= 11 SFac= 2.12D+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= 136 RedAO= T EigKep= 4.72D-04 NBF= 84 52 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 84 52 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61777/Gau-452327.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') (A") (A') (A') (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') (A") (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=65206119. 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) = -346.766502382 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 136 NBasis= 136 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 136 NOA= 29 NOB= 29 NVA= 107 NVB= 107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=65212811. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. 36 vectors produced by pass 0 Test12= 8.62D-15 2.78D-09 XBig12= 1.03D+02 6.43D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 8.62D-15 2.78D-09 XBig12= 2.20D+01 1.20D+00. 36 vectors produced by pass 2 Test12= 8.62D-15 2.78D-09 XBig12= 3.27D-01 9.89D-02. 36 vectors produced by pass 3 Test12= 8.62D-15 2.78D-09 XBig12= 1.36D-03 4.15D-03. 36 vectors produced by pass 4 Test12= 8.62D-15 2.78D-09 XBig12= 2.54D-06 2.07D-04. 29 vectors produced by pass 5 Test12= 8.62D-15 2.78D-09 XBig12= 2.15D-09 5.32D-06. 5 vectors produced by pass 6 Test12= 8.62D-15 2.78D-09 XBig12= 1.79D-12 1.26D-07. 2 vectors produced by pass 7 Test12= 8.62D-15 2.78D-09 XBig12= 1.80D-15 6.06D-09. InvSVY: IOpt=1 It= 1 EMax= 4.00D-15 Solved reduced A of dimension 216 with 36 vectors. Isotropic polarizability for W= 0.000000 70.55 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') (A") (A') (A') (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') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.15744 -10.23761 -10.23317 -10.19066 -10.19062 Alpha occ. eigenvalues -- -10.18686 -10.18622 -10.18622 -1.04409 -0.84649 Alpha occ. eigenvalues -- -0.74495 -0.74436 -0.68371 -0.60804 -0.58675 Alpha occ. eigenvalues -- -0.52379 -0.48298 -0.46864 -0.45397 -0.43898 Alpha occ. eigenvalues -- -0.42718 -0.41870 -0.37334 -0.35778 -0.35036 Alpha occ. eigenvalues -- -0.33321 -0.26702 -0.24907 -0.23680 Alpha virt. eigenvalues -- 0.00022 0.00580 0.09209 0.11150 0.13937 Alpha virt. eigenvalues -- 0.14267 0.15412 0.16380 0.16421 0.17509 Alpha virt. eigenvalues -- 0.18993 0.19764 0.26085 0.30048 0.30522 Alpha virt. eigenvalues -- 0.35079 0.35238 0.48060 0.50451 0.51851 Alpha virt. eigenvalues -- 0.52694 0.53839 0.54477 0.57720 0.59237 Alpha virt. eigenvalues -- 0.59357 0.60766 0.61339 0.61411 0.61966 Alpha virt. eigenvalues -- 0.66118 0.66373 0.67777 0.73131 0.76945 Alpha virt. eigenvalues -- 0.82671 0.83780 0.84378 0.85196 0.85942 Alpha virt. eigenvalues -- 0.87080 0.88653 0.92511 0.93130 0.94466 Alpha virt. eigenvalues -- 0.95889 0.98926 1.06814 1.07910 1.09674 Alpha virt. eigenvalues -- 1.12022 1.17534 1.18671 1.22154 1.26166 Alpha virt. eigenvalues -- 1.34425 1.41342 1.43295 1.43984 1.45925 Alpha virt. eigenvalues -- 1.49252 1.51038 1.52196 1.56510 1.60659 Alpha virt. eigenvalues -- 1.78508 1.78891 1.83101 1.86452 1.90935 Alpha virt. eigenvalues -- 1.94474 1.97265 1.97437 2.04372 2.06300 Alpha virt. eigenvalues -- 2.08138 2.08933 2.13277 2.15352 2.16738 Alpha virt. eigenvalues -- 2.20248 2.23262 2.28048 2.29843 2.30810 Alpha virt. eigenvalues -- 2.42064 2.50255 2.52664 2.57526 2.66567 Alpha virt. eigenvalues -- 2.67603 2.72091 2.72610 2.73122 2.81269 Alpha virt. eigenvalues -- 2.83597 3.04494 3.11006 3.41601 4.03466 Alpha virt. eigenvalues -- 4.08986 4.11641 4.19346 4.25259 4.32927 Alpha virt. eigenvalues -- 4.42276 4.73676 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.891078 0.259072 -0.039081 -0.004883 -0.000048 0.000030 2 O 0.259072 8.245135 0.232112 -0.053986 0.004710 0.000134 3 C -0.039081 0.232112 4.531949 0.527750 -0.007701 -0.038756 4 C -0.004883 -0.053986 0.527750 5.020140 0.491414 -0.037839 5 C -0.000048 0.004710 -0.007701 0.491414 4.894883 0.548030 6 C 0.000030 0.000134 -0.038756 -0.037839 0.548030 4.859918 7 C -0.000048 0.004710 -0.007701 -0.037671 -0.026932 0.548030 8 C -0.004883 -0.053986 0.527750 -0.077290 -0.037671 -0.037839 9 H 0.000377 -0.002071 -0.038551 0.006836 0.000081 0.004901 10 H -0.000001 -0.000065 0.003367 0.000590 0.004671 -0.042811 11 H -0.000000 0.000002 0.000672 0.004602 -0.042831 0.360227 12 H -0.000001 -0.000065 0.003367 -0.036820 0.355465 -0.042811 13 H 0.000377 -0.002071 -0.038551 0.348497 -0.043894 0.004901 14 H 0.379741 -0.031948 0.004249 -0.000075 0.000007 -0.000000 15 H 0.360150 -0.039909 -0.000674 0.005690 -0.000558 -0.000005 16 H 0.360150 -0.039909 -0.000674 0.000008 0.000059 -0.000005 7 8 9 10 11 12 1 C -0.000048 -0.004883 0.000377 -0.000001 -0.000000 -0.000001 2 O 0.004710 -0.053986 -0.002071 -0.000065 0.000002 -0.000065 3 C -0.007701 0.527750 -0.038551 0.003367 0.000672 0.003367 4 C -0.037671 -0.077290 0.006836 0.000590 0.004602 -0.036820 5 C -0.026932 -0.037671 0.000081 0.004671 -0.042831 0.355465 6 C 0.548030 -0.037839 0.004901 -0.042811 0.360227 -0.042811 7 C 4.894883 0.491414 -0.043894 0.355465 -0.042831 0.004671 8 C 0.491414 5.020140 0.348497 -0.036820 0.004602 0.000590 9 H -0.043894 0.348497 0.595693 -0.005942 -0.000161 0.000016 10 H 0.355465 -0.036820 -0.005942 0.595568 -0.005463 -0.000198 11 H -0.042831 0.004602 -0.000161 -0.005463 0.598526 -0.005463 12 H 0.004671 0.000590 0.000016 -0.000198 -0.005463 0.595568 13 H 0.000081 0.006836 -0.000167 0.000016 -0.000161 -0.005942 14 H 0.000007 -0.000075 -0.000103 -0.000000 0.000000 -0.000000 15 H 0.000059 0.000008 0.000174 -0.000001 -0.000000 0.000009 16 H -0.000558 0.005690 0.000562 0.000009 -0.000000 -0.000001 13 14 15 16 1 C 0.000377 0.379741 0.360150 0.360150 2 O -0.002071 -0.031948 -0.039909 -0.039909 3 C -0.038551 0.004249 -0.000674 -0.000674 4 C 0.348497 -0.000075 0.005690 0.000008 5 C -0.043894 0.000007 -0.000558 0.000059 6 C 0.004901 -0.000000 -0.000005 -0.000005 7 C 0.000081 0.000007 0.000059 -0.000558 8 C 0.006836 -0.000075 0.000008 0.005690 9 H -0.000167 -0.000103 0.000174 0.000562 10 H 0.000016 -0.000000 -0.000001 0.000009 11 H -0.000161 0.000000 -0.000000 -0.000000 12 H -0.005942 -0.000000 0.000009 -0.000001 13 H 0.595693 -0.000103 0.000562 0.000174 14 H -0.000103 0.552873 -0.032973 -0.032973 15 H 0.000562 -0.032973 0.613818 -0.047566 16 H 0.000174 -0.032973 -0.047566 0.613818 Mulliken charges: 1 1 C -0.202030 2 O -0.521864 3 C 0.340476 4 C -0.156963 5 C -0.139685 6 C -0.126106 7 C -0.139685 8 C -0.156963 9 H 0.133753 10 H 0.131616 11 H 0.128276 12 H 0.131616 13 H 0.133753 14 H 0.161375 15 H 0.141216 16 H 0.141216 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.241776 2 O -0.521864 3 C 0.340476 4 C -0.023210 5 C -0.008069 6 C 0.002170 7 C -0.008069 8 C -0.023210 APT charges: 1 1 C 0.565508 2 O -0.830850 3 C 0.511457 4 C -0.103054 5 C 0.025112 6 C -0.063347 7 C 0.025112 8 C -0.103054 9 H 0.034066 10 H 0.013434 11 H 0.016099 12 H 0.013434 13 H 0.034066 14 H -0.031639 15 H -0.053172 16 H -0.053172 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.427524 2 O -0.830850 3 C 0.511457 4 C -0.068988 5 C 0.038546 6 C -0.047248 7 C 0.038546 8 C -0.068988 Electronic spatial extent (au): = 968.8236 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2981 Y= -0.2424 Z= 0.0000 Tot= 1.3206 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.2451 YY= -42.6536 ZZ= -42.7516 XY= 3.6104 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3616 YY= 2.2299 ZZ= 2.1318 XY= 3.6104 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3591 YYY= 7.3949 ZZZ= 0.0000 XYY= 7.8118 XXY= 8.3318 XXZ= -0.0000 XZZ= -0.6328 YZZ= -0.1138 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -118.9257 YYYY= -784.5787 ZZZZ= -285.1588 XXXY= -74.5551 XXXZ= -0.0000 YYYX= -50.8443 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -167.7200 XXZZ= -75.3552 YYZZ= -185.8200 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -23.2162 N-N= 3.449644711850D+02 E-N=-1.495708079871D+03 KE= 3.434791235470D+02 Symmetry A' KE= 2.566560076500D+02 Symmetry A" KE= 8.682311589701D+01 Exact polarizability: 35.097 6.039 96.339 -0.000 -0.000 80.215 Approx polarizability: 50.825 2.340 145.104 -0.000 -0.000 133.331 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 --- -43.1055 -6.1642 -2.8466 -2.0615 0.0009 0.0010 Low frequencies --- 0.0011 152.9717 178.1802 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.9880486 8.3097900 50.3237500 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 -- -43.0913 152.9716 178.1802 Red. masses -- 2.9362 3.3164 1.0545 Frc consts -- 0.0032 0.0457 0.0197 IR Inten -- 3.3624 2.1121 0.3130 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.27 -0.12 0.25 -0.00 0.00 -0.00 0.03 2 8 0.00 -0.00 -0.18 0.03 -0.04 0.00 -0.00 0.00 -0.01 3 6 0.00 -0.00 -0.08 0.18 -0.04 -0.00 -0.00 0.00 -0.03 4 6 0.09 0.05 -0.05 0.14 -0.04 -0.00 -0.00 0.02 -0.02 5 6 0.09 0.05 0.01 -0.06 -0.04 -0.00 -0.00 0.02 0.01 6 6 -0.00 -0.00 0.04 -0.20 -0.05 0.00 0.00 0.00 0.02 7 6 -0.09 -0.05 0.01 -0.06 -0.04 0.00 0.00 -0.02 0.01 8 6 -0.09 -0.05 -0.05 0.14 -0.04 0.00 0.00 -0.02 -0.02 9 1 -0.15 -0.09 -0.07 0.19 -0.05 -0.00 0.00 -0.04 -0.03 10 1 -0.16 -0.09 0.03 -0.13 -0.04 0.00 0.01 -0.04 0.02 11 1 -0.00 -0.00 0.08 -0.40 -0.05 0.00 0.00 0.00 0.04 12 1 0.16 0.09 0.03 -0.13 -0.04 -0.00 -0.01 0.04 0.02 13 1 0.15 0.09 -0.07 0.19 -0.05 0.00 -0.00 0.04 -0.03 14 1 -0.00 0.00 0.20 -0.39 0.20 0.00 0.00 -0.00 0.62 15 1 -0.31 0.01 0.48 -0.06 0.40 0.00 0.19 -0.46 -0.24 16 1 0.31 -0.01 0.48 -0.06 0.40 -0.00 -0.19 0.46 -0.24 4 5 6 A' A" A" Frequencies -- 325.5969 408.0389 426.2195 Red. masses -- 3.6056 5.1434 3.0812 Frc consts -- 0.2252 0.5045 0.3298 IR Inten -- 1.3525 4.9275 0.0285 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.23 -0.00 0.00 0.00 0.05 -0.00 0.00 0.01 2 8 0.18 0.01 0.00 -0.00 0.00 0.37 -0.00 0.00 0.02 3 6 0.02 -0.01 0.00 -0.00 -0.00 -0.22 0.00 -0.00 -0.01 4 6 -0.19 -0.05 -0.01 -0.01 0.07 -0.22 0.22 0.00 -0.01 5 6 -0.06 -0.06 -0.01 0.02 0.10 0.02 -0.21 0.01 0.00 6 6 0.18 -0.07 -0.00 -0.00 -0.00 0.09 -0.00 -0.00 0.01 7 6 -0.06 -0.06 0.01 -0.02 -0.10 0.02 0.21 -0.01 0.00 8 6 -0.19 -0.05 0.01 0.01 -0.07 -0.22 -0.22 -0.00 -0.01 9 1 -0.30 -0.07 0.00 0.03 -0.24 -0.33 -0.44 -0.01 -0.01 10 1 -0.08 -0.04 0.00 -0.05 -0.24 0.10 0.46 -0.01 0.01 11 1 0.42 -0.08 -0.00 -0.00 -0.00 0.18 0.00 -0.00 0.01 12 1 -0.08 -0.04 -0.00 0.05 0.24 0.10 -0.46 0.01 0.01 13 1 -0.30 -0.07 -0.00 -0.03 0.24 -0.33 0.44 0.01 -0.01 14 1 -0.17 0.19 -0.00 -0.00 -0.00 -0.19 -0.00 0.00 -0.00 15 1 0.14 0.38 0.01 0.12 0.22 0.05 0.00 0.01 0.01 16 1 0.14 0.38 -0.01 -0.12 -0.22 0.05 -0.00 -0.01 0.01 7 8 9 A' A' A" Frequencies -- 506.9203 580.2681 630.2032 Red. masses -- 5.0192 3.1932 6.4752 Frc consts -- 0.7599 0.6335 1.5152 IR Inten -- 6.7099 6.7186 0.0069 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.11 0.00 -0.02 -0.05 0.00 -0.00 -0.00 0.01 2 8 -0.04 0.26 -0.00 -0.12 0.14 -0.00 -0.00 0.00 0.08 3 6 -0.22 0.16 0.00 0.20 0.10 -0.00 0.00 0.00 0.13 4 6 0.00 -0.06 -0.10 0.08 -0.01 -0.06 0.00 0.25 0.18 5 6 0.10 -0.10 -0.09 -0.12 -0.03 -0.06 -0.00 0.27 -0.25 6 6 -0.15 -0.25 -0.00 0.17 -0.12 0.00 0.00 -0.00 -0.13 7 6 0.10 -0.10 0.09 -0.12 -0.03 0.06 0.00 -0.27 -0.25 8 6 0.00 -0.06 0.10 0.08 -0.01 0.06 -0.00 -0.25 0.18 9 1 0.25 -0.23 -0.01 -0.23 -0.09 0.01 -0.01 -0.12 0.26 10 1 0.34 0.01 0.02 -0.50 0.05 0.02 -0.00 -0.15 -0.32 11 1 -0.20 -0.25 -0.00 0.12 -0.12 -0.00 0.00 -0.00 0.31 12 1 0.34 0.01 -0.02 -0.50 0.05 -0.02 0.00 0.15 -0.32 13 1 0.25 -0.23 0.01 -0.23 -0.09 -0.01 0.01 0.12 0.26 14 1 0.27 0.13 -0.00 0.25 -0.00 0.00 0.00 0.00 -0.01 15 1 0.05 0.01 0.00 -0.08 -0.20 -0.01 0.04 0.03 -0.00 16 1 0.05 0.01 -0.00 -0.08 -0.20 0.01 -0.04 -0.03 -0.00 10 11 12 A' A' A' Frequencies -- 710.6472 784.2542 810.1935 Red. masses -- 1.9230 2.1281 3.5519 Frc consts -- 0.5722 0.7712 1.3737 IR Inten -- 22.8104 18.7305 23.6006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 -0.06 -0.05 -0.00 0.06 0.06 -0.00 2 8 0.01 -0.01 0.00 0.01 -0.04 0.00 -0.12 0.17 0.00 3 6 -0.13 -0.01 0.00 0.20 0.03 -0.00 0.16 -0.04 0.00 4 6 0.08 -0.00 0.01 -0.07 0.03 -0.07 -0.03 -0.06 0.13 5 6 -0.15 -0.00 0.01 -0.01 0.04 -0.08 -0.01 -0.10 0.17 6 6 0.09 0.01 -0.00 -0.11 -0.07 -0.00 -0.08 0.13 0.00 7 6 -0.15 -0.00 -0.01 -0.01 0.04 0.08 -0.01 -0.10 -0.17 8 6 0.08 -0.00 -0.01 -0.07 0.03 0.07 -0.03 -0.06 -0.13 9 1 0.53 0.00 -0.01 0.06 -0.01 0.04 -0.06 0.01 -0.09 10 1 0.16 -0.01 -0.00 0.49 0.14 0.02 0.31 -0.29 -0.06 11 1 0.55 0.01 -0.00 0.59 -0.07 -0.00 0.47 0.12 0.00 12 1 0.16 -0.01 0.00 0.49 0.14 -0.02 0.31 -0.29 0.06 13 1 0.53 0.00 0.01 0.06 -0.01 -0.04 -0.06 0.01 0.09 14 1 -0.04 0.00 -0.00 -0.04 -0.05 0.00 0.34 0.11 0.00 15 1 0.01 0.03 0.00 -0.06 -0.06 -0.00 -0.01 -0.11 -0.01 16 1 0.01 0.03 -0.00 -0.06 -0.06 0.00 -0.01 -0.11 0.01 13 14 15 A" A' A" Frequencies -- 847.1948 922.0894 962.9496 Red. masses -- 1.2423 1.4908 1.3341 Frc consts -- 0.5253 0.7468 0.7288 IR Inten -- 0.0053 4.0334 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.03 -0.01 -0.00 -0.00 0.00 0.00 2 8 0.00 -0.00 0.00 -0.01 0.02 0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 0.10 0.00 -0.00 -0.00 0.00 -0.00 4 6 0.08 0.00 0.00 -0.11 -0.00 0.00 -0.08 -0.00 -0.00 5 6 0.07 0.00 0.00 0.00 -0.01 0.01 0.09 0.00 0.00 6 6 0.00 -0.00 -0.00 0.09 0.00 -0.00 -0.00 0.00 0.00 7 6 -0.07 -0.00 0.00 0.00 -0.01 -0.01 -0.09 -0.00 0.00 8 6 -0.08 -0.00 0.00 -0.11 -0.00 -0.00 0.08 0.00 -0.00 9 1 0.54 -0.01 -0.01 0.56 -0.01 -0.02 -0.45 0.01 0.01 10 1 0.45 0.00 -0.00 0.00 -0.01 -0.00 0.53 -0.01 -0.00 11 1 -0.00 -0.00 -0.00 -0.56 0.01 -0.00 0.00 0.00 0.01 12 1 -0.45 -0.00 -0.00 0.00 -0.01 0.00 -0.53 0.01 -0.00 13 1 -0.54 0.01 -0.01 0.56 -0.01 0.02 0.45 -0.01 0.01 14 1 -0.00 -0.00 -0.01 0.06 0.00 -0.00 0.00 0.00 0.00 15 1 0.00 -0.00 -0.00 -0.03 -0.05 -0.01 0.00 0.00 0.00 16 1 -0.00 0.00 -0.00 -0.03 -0.05 0.01 -0.00 -0.00 0.00 16 17 18 A' A' A' Frequencies -- 988.7933 1019.4535 1047.2090 Red. masses -- 1.2403 6.1600 2.6546 Frc consts -- 0.7145 3.7719 1.7152 IR Inten -- 0.1425 2.2037 7.8913 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 0.05 0.02 0.00 -0.10 -0.06 0.00 2 8 0.00 0.00 -0.00 -0.04 -0.02 -0.00 0.09 0.04 0.00 3 6 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 0.06 -0.00 4 6 -0.03 0.00 0.00 -0.00 -0.18 -0.36 0.00 0.05 -0.07 5 6 0.08 -0.00 0.00 0.00 -0.02 0.04 0.00 -0.05 0.20 6 6 -0.08 0.00 0.00 -0.00 0.37 0.00 -0.00 -0.14 -0.00 7 6 0.08 -0.00 -0.00 0.00 -0.02 -0.04 0.00 -0.05 -0.20 8 6 -0.03 0.00 -0.00 -0.00 -0.18 0.36 0.00 0.05 0.07 9 1 0.27 -0.01 -0.01 0.02 -0.11 0.42 -0.02 0.37 0.26 10 1 -0.51 -0.00 0.01 -0.02 0.03 -0.05 -0.01 0.24 -0.38 11 1 0.55 -0.00 0.00 0.01 0.38 0.00 0.00 -0.15 -0.00 12 1 -0.51 -0.00 -0.01 -0.02 0.03 0.05 -0.01 0.24 0.38 13 1 0.27 -0.01 0.01 0.02 -0.11 -0.42 -0.02 0.37 -0.26 14 1 -0.00 -0.00 0.00 0.02 0.02 -0.00 -0.11 -0.06 -0.00 15 1 -0.01 -0.00 -0.00 0.02 0.02 0.01 -0.06 -0.01 -0.00 16 1 -0.01 -0.00 0.00 0.02 0.02 -0.01 -0.06 -0.01 0.00 19 20 21 A' A" A" Frequencies -- 1062.5432 1100.3869 1184.0423 Red. masses -- 3.7701 1.4840 1.2430 Frc consts -- 2.5078 1.0587 1.0267 IR Inten -- 72.9296 6.2227 1.7053 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 -0.14 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.13 2 8 0.25 0.13 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.06 3 6 -0.02 0.15 -0.00 -0.00 0.00 0.04 -0.00 -0.00 -0.01 4 6 0.02 -0.04 0.03 0.00 -0.10 -0.04 -0.00 -0.00 0.00 5 6 -0.00 -0.05 -0.02 -0.00 0.06 -0.05 -0.00 0.01 0.01 6 6 -0.00 0.13 -0.00 0.00 -0.00 0.08 0.00 -0.00 -0.02 7 6 -0.00 -0.05 0.02 0.00 -0.06 -0.05 0.00 -0.01 0.01 8 6 0.02 -0.04 -0.03 -0.00 0.10 -0.04 0.00 0.00 0.00 9 1 -0.10 -0.37 -0.23 0.02 0.49 0.18 0.00 0.05 0.03 10 1 0.03 -0.29 0.16 -0.00 -0.28 0.07 -0.00 -0.12 0.07 11 1 -0.01 0.13 -0.00 -0.00 -0.00 0.49 -0.00 -0.00 -0.21 12 1 0.03 -0.29 -0.16 0.00 0.28 0.07 0.00 0.12 0.07 13 1 -0.10 -0.37 0.23 -0.02 -0.49 0.18 -0.00 -0.05 0.03 14 1 -0.22 -0.13 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.25 15 1 -0.18 -0.07 -0.01 -0.01 -0.01 -0.00 0.58 0.22 -0.17 16 1 -0.18 -0.07 0.01 0.01 0.01 -0.00 -0.58 -0.22 -0.17 22 23 24 A" A' A' Frequencies -- 1189.9363 1191.4265 1214.6565 Red. masses -- 1.1167 1.1674 1.4315 Frc consts -- 0.9316 0.9763 1.2444 IR Inten -- 0.0025 13.7757 7.0615 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.04 -0.03 0.01 -0.00 -0.09 0.12 -0.00 2 8 -0.00 -0.00 -0.02 0.02 0.02 -0.00 0.06 -0.02 0.00 3 6 0.00 0.00 0.00 -0.01 -0.04 0.00 -0.03 -0.08 0.00 4 6 -0.00 -0.01 -0.01 0.00 0.03 -0.02 0.00 -0.02 0.00 5 6 -0.00 -0.03 -0.03 0.00 -0.03 -0.05 0.00 0.03 -0.01 6 6 0.00 -0.00 0.07 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 0.00 0.03 -0.03 0.00 -0.03 0.05 0.00 0.03 0.01 8 6 0.00 0.01 -0.01 0.00 0.03 0.02 0.00 -0.02 -0.00 9 1 -0.00 -0.13 -0.09 0.00 0.45 0.27 -0.02 -0.03 0.00 10 1 -0.00 0.38 -0.23 -0.00 -0.39 0.25 -0.00 0.17 -0.07 11 1 0.00 -0.00 0.69 0.00 0.00 0.00 0.00 -0.00 0.00 12 1 0.00 -0.38 -0.23 -0.00 -0.39 -0.25 -0.00 0.17 0.07 13 1 0.00 0.13 -0.09 0.00 0.45 -0.27 -0.02 -0.03 -0.00 14 1 -0.00 -0.00 -0.07 0.10 0.03 -0.00 0.69 0.26 0.00 15 1 0.16 0.06 -0.05 -0.03 -0.04 -0.02 -0.18 -0.37 -0.09 16 1 -0.16 -0.06 -0.05 -0.03 -0.04 0.02 -0.18 -0.37 0.09 25 26 27 A' A" A" Frequencies -- 1272.8207 1328.9090 1357.4602 Red. masses -- 3.8686 1.9616 2.8295 Frc consts -- 3.6927 2.0411 3.0720 IR Inten -- 185.9792 0.2864 0.0070 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.11 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 2 8 -0.03 -0.25 0.00 0.00 -0.00 -0.02 -0.00 0.00 0.01 3 6 -0.00 0.35 -0.00 0.00 0.00 0.23 0.00 -0.00 0.07 4 6 -0.00 0.08 -0.03 0.00 0.01 -0.05 0.00 0.19 -0.09 5 6 -0.00 -0.07 0.07 0.00 -0.08 -0.08 0.00 -0.11 -0.05 6 6 -0.00 -0.00 0.00 0.00 0.00 0.05 -0.00 0.00 0.20 7 6 -0.00 -0.07 -0.07 -0.00 0.08 -0.08 -0.00 0.11 -0.05 8 6 -0.00 0.08 0.03 -0.00 -0.01 -0.05 -0.00 -0.19 -0.09 9 1 0.01 -0.15 -0.13 -0.00 -0.39 -0.28 0.01 0.44 0.28 10 1 0.00 -0.42 0.12 0.00 -0.42 0.20 0.00 0.20 -0.09 11 1 -0.00 -0.01 0.00 -0.00 0.00 0.11 0.00 -0.00 -0.43 12 1 0.00 -0.42 -0.12 -0.00 0.42 0.20 -0.00 -0.20 -0.09 13 1 0.01 -0.15 0.13 0.00 0.39 -0.28 -0.01 -0.44 0.28 14 1 0.20 0.12 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 15 1 -0.15 -0.31 -0.02 0.01 0.00 -0.00 0.01 -0.01 -0.01 16 1 -0.15 -0.31 0.02 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 28 29 30 A' A" A" Frequencies -- 1496.4925 1497.4949 1515.8695 Red. masses -- 1.1952 2.1838 1.0601 Frc consts -- 1.5770 2.8854 1.4353 IR Inten -- 18.4034 0.3913 6.3012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.06 2 8 -0.02 -0.02 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.01 3 6 -0.00 -0.01 0.00 -0.00 -0.00 -0.15 -0.00 0.00 -0.01 4 6 0.00 0.04 -0.03 0.00 0.10 0.05 0.00 0.01 0.00 5 6 -0.00 0.01 0.03 -0.00 -0.15 0.01 0.00 -0.01 0.00 6 6 0.00 -0.02 0.00 0.00 -0.00 -0.13 0.00 0.00 -0.01 7 6 -0.00 0.01 -0.03 0.00 0.15 0.01 -0.00 0.01 0.00 8 6 0.00 0.04 0.03 -0.00 -0.10 0.05 -0.00 -0.01 0.00 9 1 -0.01 -0.13 -0.06 0.00 0.10 0.19 0.00 0.02 0.02 10 1 -0.00 -0.12 0.04 0.00 -0.30 0.28 -0.00 -0.02 0.02 11 1 -0.00 -0.02 -0.00 -0.00 -0.00 0.65 -0.00 0.00 0.06 12 1 -0.00 -0.12 -0.04 -0.00 0.30 0.28 0.00 0.02 0.02 13 1 -0.01 -0.13 0.06 -0.00 -0.10 0.19 -0.00 -0.02 0.02 14 1 0.63 0.08 0.00 0.00 0.00 -0.14 -0.00 -0.00 0.73 15 1 0.27 0.42 -0.07 -0.01 -0.08 -0.01 0.07 0.47 0.07 16 1 0.27 0.42 0.07 0.01 0.08 -0.01 -0.07 -0.47 0.07 31 32 33 A' A' A" Frequencies -- 1535.0967 1546.2534 1645.8566 Red. masses -- 1.0585 2.1603 5.9531 Frc consts -- 1.4696 3.0432 9.5012 IR Inten -- 18.8432 47.7793 6.3547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.00 -0.04 -0.02 0.00 0.00 0.00 -0.00 2 8 -0.01 0.01 -0.00 -0.01 -0.05 0.00 -0.00 0.00 0.01 3 6 0.00 -0.01 0.00 0.00 0.16 -0.00 0.00 0.00 -0.32 4 6 0.00 0.01 -0.01 -0.00 -0.06 0.09 -0.00 -0.10 0.20 5 6 -0.00 0.00 0.01 0.00 -0.11 -0.10 0.00 -0.08 -0.21 6 6 -0.00 -0.01 -0.00 -0.00 0.10 -0.00 -0.00 -0.00 0.37 7 6 -0.00 0.00 -0.01 0.00 -0.11 0.10 -0.00 0.08 -0.21 8 6 0.00 0.01 0.01 -0.00 -0.06 -0.09 0.00 0.10 0.20 9 1 -0.00 -0.04 -0.02 0.01 0.35 0.13 -0.01 -0.29 -0.01 10 1 0.00 -0.03 0.01 -0.00 0.40 -0.19 -0.00 -0.27 -0.04 11 1 0.00 -0.01 -0.00 0.00 0.12 0.00 -0.00 -0.00 -0.48 12 1 0.00 -0.03 -0.01 -0.00 0.40 0.19 0.00 0.27 -0.04 13 1 -0.00 -0.04 0.02 0.01 0.35 -0.13 0.01 0.29 -0.01 14 1 -0.25 -0.02 0.00 0.23 0.02 -0.00 -0.00 -0.00 0.02 15 1 0.48 -0.26 -0.40 0.21 0.14 -0.11 0.01 0.02 0.01 16 1 0.48 -0.26 0.40 0.21 0.14 0.11 -0.01 -0.02 0.01 34 35 36 A' A' A" Frequencies -- 1657.1611 3016.2267 3072.2085 Red. masses -- 5.5363 1.0339 1.1063 Frc consts -- 8.9578 5.5421 6.1522 IR Inten -- 34.6436 59.4982 43.2595 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.00 -0.05 0.00 -0.00 0.00 -0.00 -0.09 2 8 0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.21 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.29 -0.08 0.00 -0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.28 -0.07 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 0.00 0.14 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 6 0.00 -0.28 0.07 -0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 0.00 0.29 0.08 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 1 -0.01 -0.27 -0.26 -0.00 -0.00 0.00 0.00 0.00 -0.01 10 1 -0.00 0.25 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.00 0.16 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 12 1 -0.00 0.25 0.24 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.01 -0.27 0.26 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 14 1 -0.09 0.00 0.00 -0.06 0.31 0.00 -0.00 0.00 -0.02 15 1 -0.09 -0.07 0.05 0.34 -0.17 0.56 0.37 -0.19 0.57 16 1 -0.09 -0.07 -0.05 0.34 -0.17 -0.56 -0.37 0.19 0.57 37 38 39 A' A' A" Frequencies -- 3145.2919 3181.7843 3189.7720 Red. masses -- 1.1001 1.0848 1.0885 Frc consts -- 6.4120 6.4706 6.5253 IR Inten -- 39.0480 1.2714 8.7309 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.00 0.01 0.02 5 6 -0.00 -0.00 0.00 0.00 0.02 -0.04 0.00 0.03 -0.05 6 6 0.00 -0.00 0.00 -0.00 -0.05 -0.00 0.00 0.00 0.00 7 6 -0.00 -0.00 -0.00 0.00 0.02 0.04 -0.00 -0.03 -0.05 8 6 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.00 -0.01 0.02 9 1 0.00 0.00 -0.00 0.00 -0.11 0.18 -0.00 0.16 -0.28 10 1 0.00 0.00 0.00 -0.00 -0.27 -0.47 0.00 0.31 0.55 11 1 0.00 0.00 0.00 0.00 0.56 -0.00 0.00 -0.00 -0.00 12 1 0.00 0.00 -0.00 -0.00 -0.27 0.47 -0.00 -0.31 0.55 13 1 0.00 0.00 0.00 0.00 -0.11 -0.18 0.00 -0.16 -0.28 14 1 -0.17 0.94 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 1 -0.10 0.04 -0.18 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 -0.10 0.04 0.18 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 41 42 A' A" A' Frequencies -- 3201.5858 3207.8109 3213.0356 Red. masses -- 1.0915 1.0942 1.0976 Frc consts -- 6.5920 6.6341 6.6760 IR Inten -- 27.0616 24.1350 4.9765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.02 -0.04 0.00 -0.03 -0.05 -0.00 0.02 0.03 5 6 -0.00 -0.00 0.01 0.00 0.02 -0.02 -0.00 -0.02 0.03 6 6 -0.00 -0.06 0.00 0.00 -0.00 0.00 -0.00 -0.04 0.00 7 6 -0.00 -0.00 -0.01 -0.00 -0.02 -0.02 -0.00 -0.02 -0.03 8 6 0.00 -0.02 0.04 -0.00 0.03 -0.05 -0.00 0.02 -0.03 9 1 -0.01 0.26 -0.44 0.01 -0.32 0.54 0.01 -0.23 0.38 10 1 0.00 0.07 0.13 0.00 0.16 0.27 0.00 0.21 0.37 11 1 0.00 0.66 0.00 0.00 0.00 -0.00 0.00 0.49 -0.00 12 1 0.00 0.07 -0.13 -0.00 -0.16 0.27 0.00 0.21 -0.37 13 1 -0.01 0.26 0.44 -0.01 0.32 0.54 0.01 -0.23 -0.38 14 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 1 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 16 1 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 108.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 375.565981 1166.245627 1436.975791 X 0.164010 0.000000 0.986459 Y 0.986459 0.000000 -0.164010 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23062 0.07427 0.06028 Rotational constants (GHZ): 4.80539 1.54748 1.25593 1 imaginary frequencies ignored. Zero-point vibrational energy 348862.8 (Joules/Mol) 83.38021 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 220.09 256.36 468.46 587.08 613.23 (Kelvin) 729.35 834.88 906.72 1022.46 1128.37 1165.69 1218.92 1326.68 1385.47 1422.65 1466.77 1506.70 1528.76 1583.21 1703.57 1712.05 1714.20 1747.62 1831.31 1912.00 1953.08 2153.12 2154.56 2181.00 2208.66 2224.71 2368.02 2384.29 4339.68 4420.22 4525.37 4577.88 4589.37 4606.37 4615.32 4622.84 Zero-point correction= 0.132875 (Hartree/Particle) Thermal correction to Energy= 0.139161 Thermal correction to Enthalpy= 0.140105 Thermal correction to Gibbs Free Energy= 0.102423 Sum of electronic and zero-point Energies= -346.633628 Sum of electronic and thermal Energies= -346.627341 Sum of electronic and thermal Enthalpies= -346.626397 Sum of electronic and thermal Free Energies= -346.664079 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.325 24.444 79.309 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.949 Rotational 0.889 2.981 27.934 Vibrational 85.547 18.482 11.426 Vibration 1 0.619 1.899 2.635 Vibration 2 0.629 1.869 2.347 Vibration 3 0.710 1.624 1.282 Vibration 4 0.773 1.453 0.934 Vibration 5 0.788 1.413 0.871 Vibration 6 0.862 1.235 0.641 Vibration 7 0.937 1.074 0.485 Q Log10(Q) Ln(Q) Total Bot 0.773961D-47 -47.111281 -108.477733 Total V=0 0.101588D+15 14.006840 32.251942 Vib (Bot) 0.617269D-60 -60.209526 -138.637556 Vib (Bot) 1 0.132438D+01 0.122014 0.280948 Vib (Bot) 2 0.112794D+01 0.052285 0.120390 Vib (Bot) 3 0.575403D+00 -0.240028 -0.552685 Vib (Bot) 4 0.434226D+00 -0.362284 -0.834190 Vib (Bot) 5 0.410003D+00 -0.387213 -0.891592 Vib (Bot) 6 0.322222D+00 -0.491845 -1.132516 Vib (Bot) 7 0.262535D+00 -0.580812 -1.337369 Vib (V=0) 0.810206D+01 0.908596 2.092119 Vib (V=0) 1 0.191563D+01 0.282311 0.650044 Vib (V=0) 2 0.173379D+01 0.238997 0.550311 Vib (V=0) 3 0.126229D+01 0.101160 0.232929 Vib (V=0) 4 0.116223D+01 0.065293 0.150343 Vib (V=0) 5 0.114661D+01 0.059415 0.136808 Vib (V=0) 6 0.109483D+01 0.039348 0.090602 Vib (V=0) 7 0.106473D+01 0.027241 0.062725 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441506D+08 7.644936 17.603116 Rotational 0.283994D+06 5.453308 12.556707 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012783 0.000000000 -0.000190376 2 8 0.000114539 -0.000000000 0.000175742 3 6 -0.000205916 0.000000000 -0.000109220 4 6 0.000165244 0.000131123 0.000073710 5 6 -0.000127961 0.000000796 -0.000063308 6 6 -0.000043442 0.000000000 0.000002675 7 6 -0.000127961 -0.000000796 -0.000063308 8 6 0.000165244 -0.000131123 0.000073710 9 1 -0.000021416 0.000058616 -0.000001424 10 1 0.000045550 0.000026568 0.000019823 11 1 0.000003669 0.000000000 -0.000012673 12 1 0.000045550 -0.000026568 0.000019823 13 1 -0.000021416 -0.000058616 -0.000001424 14 1 0.000007499 -0.000000000 0.000018401 15 1 -0.000005983 -0.000017485 0.000028925 16 1 -0.000005983 0.000017485 0.000028925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205916 RMS 0.000078306 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000136845 RMS 0.000039196 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 --- -0.00175 0.00471 0.01728 0.01739 0.01878 Eigenvalues --- 0.02295 0.02423 0.02586 0.02743 0.02858 Eigenvalues --- 0.02977 0.09077 0.09084 0.10710 0.11136 Eigenvalues --- 0.11381 0.12460 0.12692 0.13327 0.17787 Eigenvalues --- 0.18129 0.18822 0.18941 0.19486 0.21006 Eigenvalues --- 0.21900 0.29696 0.32692 0.32798 0.34527 Eigenvalues --- 0.35652 0.35811 0.36161 0.36257 0.36298 Eigenvalues --- 0.37088 0.39470 0.41774 0.45080 0.46980 Eigenvalues --- 0.47500 0.51781 Eigenvalue 1 is -1.75D-03 should be greater than 0.000000 Eigenvector: D5 D4 D3 D2 D1 1 -0.70231 -0.70231 0.04973 0.04973 0.04834 A8 A9 D16 D27 D26 1 0.03605 -0.03605 -0.02109 -0.02109 -0.01530 Angle between quadratic step and forces= 39.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035634 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 3.51D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69145 0.00011 0.00000 0.00050 0.00050 2.69195 R2 2.06493 -0.00001 0.00000 -0.00006 -0.00006 2.06486 R3 2.07686 -0.00003 0.00000 -0.00012 -0.00012 2.07673 R4 2.07686 -0.00003 0.00000 -0.00012 -0.00012 2.07673 R5 2.61186 -0.00014 0.00000 -0.00042 -0.00042 2.61144 R6 2.64019 0.00008 0.00000 0.00026 0.00026 2.64045 R7 2.64019 0.00008 0.00000 0.00026 0.00026 2.64045 R8 2.63772 -0.00011 0.00000 -0.00029 -0.00029 2.63742 R9 2.05275 -0.00004 0.00000 -0.00010 -0.00010 2.05264 R10 2.63957 -0.00003 0.00000 -0.00004 -0.00004 2.63953 R11 2.05396 0.00000 0.00000 0.00001 0.00001 2.05397 R12 2.63957 -0.00003 0.00000 -0.00004 -0.00004 2.63953 R13 2.05314 -0.00000 0.00000 -0.00000 -0.00000 2.05314 R14 2.63772 -0.00011 0.00000 -0.00029 -0.00029 2.63742 R15 2.05396 0.00000 0.00000 0.00001 0.00001 2.05397 R16 2.05275 -0.00004 0.00000 -0.00010 -0.00010 2.05264 A1 1.85989 -0.00001 0.00000 -0.00014 -0.00014 1.85974 A2 1.94534 -0.00002 0.00000 -0.00026 -0.00026 1.94508 A3 1.94534 -0.00002 0.00000 -0.00026 -0.00026 1.94508 A4 1.90793 0.00002 0.00000 0.00024 0.00024 1.90817 A5 1.90793 0.00002 0.00000 0.00024 0.00024 1.90817 A6 1.89677 0.00002 0.00000 0.00020 0.00020 1.89697 A7 1.99577 -0.00002 0.00000 -0.00011 -0.00011 1.99565 A8 2.09078 0.00000 0.00000 -0.00000 -0.00000 2.09078 A9 2.09078 0.00000 0.00000 -0.00000 -0.00000 2.09078 A10 2.10099 -0.00000 0.00000 0.00001 0.00001 2.10100 A11 2.08818 -0.00002 0.00000 -0.00005 -0.00005 2.08812 A12 2.07883 -0.00004 0.00000 -0.00047 -0.00047 2.07835 A13 2.11607 0.00006 0.00000 0.00053 0.00053 2.11660 A14 2.09945 -0.00000 0.00000 -0.00006 -0.00006 2.09940 A15 2.08771 0.00006 0.00000 0.00055 0.00055 2.08825 A16 2.09602 -0.00006 0.00000 -0.00049 -0.00049 2.09553 A17 2.09011 0.00005 0.00000 0.00021 0.00021 2.09033 A18 2.09652 -0.00002 0.00000 -0.00011 -0.00011 2.09642 A19 2.09652 -0.00002 0.00000 -0.00011 -0.00011 2.09642 A20 2.09945 -0.00000 0.00000 -0.00006 -0.00006 2.09940 A21 2.09602 -0.00006 0.00000 -0.00049 -0.00049 2.09553 A22 2.08771 0.00006 0.00000 0.00055 0.00055 2.08825 A23 2.08818 -0.00002 0.00000 -0.00005 -0.00005 2.08812 A24 2.07883 -0.00004 0.00000 -0.00047 -0.00047 2.07835 A25 2.11607 0.00006 0.00000 0.00053 0.00053 2.11660 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.06131 0.00000 0.00000 0.00006 0.00006 -1.06125 D3 1.06131 -0.00000 0.00000 -0.00006 -0.00006 1.06125 D4 1.58984 -0.00000 0.00000 -0.00004 -0.00004 1.58980 D5 -1.58984 0.00000 0.00000 0.00004 0.00004 -1.58980 D6 3.10273 0.00000 0.00000 0.00013 0.00013 3.10286 D7 -0.02299 0.00000 0.00000 0.00030 0.00030 -0.02269 D8 -0.00055 0.00000 0.00000 0.00005 0.00005 -0.00050 D9 -3.12628 0.00000 0.00000 0.00022 0.00022 -3.12606 D10 -3.10273 -0.00000 0.00000 -0.00013 -0.00013 -3.10286 D11 0.02299 -0.00000 0.00000 -0.00030 -0.00030 0.02269 D12 0.00055 -0.00000 0.00000 -0.00005 -0.00005 0.00050 D13 3.12628 -0.00000 0.00000 -0.00022 -0.00022 3.12606 D14 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D15 -3.13456 -0.00000 0.00000 -0.00012 -0.00012 -3.13467 D16 3.12781 -0.00000 0.00000 -0.00019 -0.00019 3.12762 D17 -0.00918 -0.00001 0.00000 -0.00030 -0.00030 -0.00948 D18 -0.00430 -0.00000 0.00000 -0.00004 -0.00004 -0.00434 D19 -3.13856 -0.00001 0.00000 -0.00035 -0.00035 -3.13891 D20 3.13267 0.00000 0.00000 0.00007 0.00007 3.13274 D21 -0.00159 -0.00000 0.00000 -0.00024 -0.00024 -0.00183 D22 0.00430 0.00000 0.00000 0.00004 0.00004 0.00434 D23 -3.13267 -0.00000 0.00000 -0.00007 -0.00007 -3.13274 D24 3.13856 0.00001 0.00000 0.00035 0.00035 3.13891 D25 0.00159 0.00000 0.00000 0.00024 0.00024 0.00183 D26 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D27 -3.12781 0.00000 0.00000 0.00019 0.00019 -3.12762 D28 3.13456 0.00000 0.00000 0.00012 0.00012 3.13467 D29 0.00918 0.00001 0.00000 0.00030 0.00030 0.00948 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.001168 0.001800 YES RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-2.630158D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4243 -DE/DX = 0.0001 ! ! R2 R(1,14) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,15) 1.099 -DE/DX = 0.0 ! ! R4 R(1,16) 1.099 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3821 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3971 -DE/DX = 0.0001 ! ! R7 R(3,8) 1.3971 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3958 -DE/DX = -0.0001 ! ! R9 R(4,13) 1.0863 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3968 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3968 -DE/DX = 0.0 ! ! R13 R(6,11) 1.0865 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3958 -DE/DX = -0.0001 ! ! R15 R(7,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,14) 106.5637 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.46 -DE/DX = 0.0 ! ! A3 A(2,1,16) 111.46 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.3161 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.3161 -DE/DX = 0.0 ! ! A6 A(15,1,16) 108.6768 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.349 -DE/DX = 0.0 ! ! A8 A(2,3,4) 119.7929 -DE/DX = 0.0 ! ! A9 A(2,3,8) 119.7929 -DE/DX = 0.0 ! ! A10 A(4,3,8) 120.3779 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.6436 -DE/DX = 0.0 ! ! A12 A(3,4,13) 119.108 -DE/DX = 0.0 ! ! A13 A(5,4,13) 121.2419 -DE/DX = 0.0001 ! ! A14 A(4,5,6) 120.2898 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.6167 -DE/DX = 0.0001 ! ! A16 A(6,5,12) 120.0929 -DE/DX = -0.0001 ! ! A17 A(5,6,7) 119.7547 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.122 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.122 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.2898 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0929 -DE/DX = -0.0001 ! ! A22 A(8,7,10) 119.6167 -DE/DX = 0.0001 ! ! A23 A(3,8,7) 119.6436 -DE/DX = 0.0 ! ! A24 A(3,8,9) 119.108 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.2419 -DE/DX = 0.0001 ! ! D1 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) -60.8088 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 60.8088 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 91.091 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -91.091 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 177.7734 -DE/DX = 0.0 ! ! D7 D(2,3,4,13) -1.3175 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) -0.0317 -DE/DX = 0.0 ! ! D9 D(8,3,4,13) -179.1226 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -177.7734 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 1.3175 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) 0.0317 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 179.1226 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.1394 -DE/DX = 0.0 ! ! D15 D(3,4,5,12) -179.597 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) 179.2103 -DE/DX = 0.0 ! ! D17 D(13,4,5,12) -0.526 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -0.2463 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) -179.8264 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.4888 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) -0.0913 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.2463 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -179.4888 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 179.8264 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0913 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) -0.1394 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -179.2103 -DE/DX = 0.0 ! ! D28 D(10,7,8,3) 179.597 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.526 -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 0.519549D+00 0.132056D+01 0.440492D+01 x 0.324934D+00 0.825899D+00 0.275490D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.405401D+00 -0.103043D+01 -0.343713D+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 0.705504D+02 0.104545D+02 0.116322D+02 aniso 0.559687D+02 0.829371D+01 0.922799D+01 xx 0.776979D+02 0.115136D+02 0.128107D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.802153D+02 0.118867D+02 0.132257D+02 zx 0.288199D+02 0.427067D+01 0.475176D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.537379D+02 0.796313D+01 0.886018D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.07451639 -0.00000000 -0.01210805 8 1.68893501 -0.00000000 -2.16560554 6 4.23879508 0.00000000 -1.59990068 6 5.52892566 -2.29081051 -1.35836050 6 8.12181944 -2.28310286 -0.87420705 6 9.42307619 0.00000000 -0.62623079 6 8.12181944 2.28310286 -0.87420705 6 5.52892565 2.29081051 -1.35836050 1 4.49253142 4.04875721 -1.58033607 1 9.12697295 4.06570365 -0.69879924 1 11.44231663 0.00000000 -0.25467952 1 9.12697295 -4.06570364 -0.69879924 1 4.49253142 -4.04875721 -1.58033607 1 -1.86223008 -0.00000000 -0.72830847 1 0.37304063 -1.68739393 1.16131496 1 0.37304063 1.68739393 1.16131496 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.519549D+00 0.132056D+01 0.440492D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.519549D+00 0.132056D+01 0.440492D+01 Dipole polarizability, Alpha (dipole orientation). 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WHAT, THEN, IS TIME? IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY) Job cpu time: 0 days 0 hours 2 minutes 42.8 seconds. Elapsed time: 0 days 0 hours 2 minutes 43.3 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 9 15:30:28 2023.