Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/611207/Gau-30769.inp" -scrdir="/scratch/webmo-5066/611207/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 30770. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 22-Apr-2019 ****************************************** -------------------------------------------- #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; ------ C4H4O2 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 O 4 B4 1 A3 2 D2 0 H 5 B5 4 A4 1 D3 0 H 3 B6 2 A5 1 D4 0 O 2 B7 1 A6 4 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.53706 B2 1.35775 B3 1.51591 B4 1.34699 B5 0.97154 B6 1.10157 B7 1.2043 B8 1.11468 B9 1.11467 A1 90.92755 A2 81.54472 A3 133.4762 A4 108.67914 A5 134.93841 A6 133.99467 A7 113.52603 A8 113.68468 D1 -0.33352 D2 178.65627 D3 -7.59193 D4 -179.35203 D5 -179.93801 D6 112.27092 D7 -112.81464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5371 estimate D2E/DX2 ! ! R2 R(1,4) 1.5159 estimate D2E/DX2 ! ! R3 R(1,9) 1.1147 estimate D2E/DX2 ! ! R4 R(1,10) 1.1147 estimate D2E/DX2 ! ! R5 R(2,3) 1.3578 estimate D2E/DX2 ! ! R6 R(2,8) 1.2043 estimate D2E/DX2 ! ! R7 R(3,4) 1.3437 estimate D2E/DX2 ! ! R8 R(3,7) 1.1016 estimate D2E/DX2 ! ! R9 R(4,5) 1.347 estimate D2E/DX2 ! ! R10 R(5,6) 0.9715 estimate D2E/DX2 ! ! A1 A(2,1,4) 81.5447 estimate D2E/DX2 ! ! A2 A(2,1,9) 113.526 estimate D2E/DX2 ! ! A3 A(2,1,10) 113.6847 estimate D2E/DX2 ! ! A4 A(4,1,9) 114.0341 estimate D2E/DX2 ! ! A5 A(4,1,10) 113.9181 estimate D2E/DX2 ! ! A6 A(9,1,10) 115.6256 estimate D2E/DX2 ! ! A7 A(1,2,3) 90.9276 estimate D2E/DX2 ! ! A8 A(1,2,8) 133.9947 estimate D2E/DX2 ! ! A9 A(3,2,8) 135.0764 estimate D2E/DX2 ! ! A10 A(2,3,4) 95.1317 estimate D2E/DX2 ! ! A11 A(2,3,7) 134.9384 estimate D2E/DX2 ! ! A12 A(4,3,7) 129.9293 estimate D2E/DX2 ! ! A13 A(1,4,3) 92.3938 estimate D2E/DX2 ! ! A14 A(1,4,5) 133.4762 estimate D2E/DX2 ! ! A15 A(3,4,5) 134.1051 estimate D2E/DX2 ! ! A16 A(4,5,6) 108.6791 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -0.3335 estimate D2E/DX2 ! ! D2 D(4,1,2,8) -179.938 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 112.2709 estimate D2E/DX2 ! ! D4 D(9,1,2,8) -67.3336 estimate D2E/DX2 ! ! D5 D(10,1,2,3) -112.8146 estimate D2E/DX2 ! ! D6 D(10,1,2,8) 67.5809 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.3373 estimate D2E/DX2 ! ! D8 D(2,1,4,5) 178.6563 estimate D2E/DX2 ! ! D9 D(9,1,4,3) -111.7222 estimate D2E/DX2 ! ! D10 D(9,1,4,5) 66.5968 estimate D2E/DX2 ! ! D11 D(10,1,4,3) 112.568 estimate D2E/DX2 ! ! D12 D(10,1,4,5) -69.113 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.3737 estimate D2E/DX2 ! ! D14 D(1,2,3,7) -179.352 estimate D2E/DX2 ! ! D15 D(8,2,3,4) 179.9708 estimate D2E/DX2 ! ! D16 D(8,2,3,7) 0.245 estimate D2E/DX2 ! ! D17 D(2,3,4,1) -0.3792 estimate D2E/DX2 ! ! D18 D(2,3,4,5) -178.6804 estimate D2E/DX2 ! ! D19 D(7,3,4,1) 179.3676 estimate D2E/DX2 ! ! D20 D(7,3,4,5) 1.0664 estimate D2E/DX2 ! ! D21 D(1,4,5,6) -7.5919 estimate D2E/DX2 ! ! D22 D(3,4,5,6) 170.0688 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= 58 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.537057 3 6 0 1.357572 0.000000 1.559036 4 6 0 1.499407 0.008728 0.222895 5 8 0 2.559935 -0.008021 -0.607398 6 1 0 2.242747 -0.151447 -1.514433 7 1 0 2.122937 -0.008818 2.351243 8 8 0 -0.866355 -0.005981 2.373551 9 1 0 -0.387333 -0.945782 -0.444940 10 1 0 -0.395810 0.940921 -0.447767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537057 0.000000 3 C 2.067268 1.357750 0.000000 4 C 1.515909 1.993820 1.343676 0.000000 5 O 2.631019 3.339464 2.477737 1.346992 0.000000 6 H 2.710417 3.790045 3.201981 1.896449 0.971540 7 H 3.167852 2.273728 1.101568 2.217873 2.990741 8 O 2.526727 1.204296 2.368401 3.197243 4.541533 9 H 1.114675 2.229987 2.820482 2.217404 3.097123 10 H 1.114672 2.231933 2.826118 2.215991 3.108440 6 7 8 9 10 6 H 0.000000 7 H 3.870161 0.000000 8 O 4.980371 2.989377 0.000000 9 H 2.948237 3.872725 3.009415 0.000000 10 H 3.048446 3.883368 3.012950 1.886724 0.000000 Stoichiometry C4H4O2 Framework group C1[X(C4H4O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054596 1.095612 0.008794 2 6 0 -1.090795 -0.039629 0.000726 3 6 0 -0.102925 -0.971078 0.001253 4 6 0 0.902551 -0.079880 0.017062 5 8 0 2.245649 -0.181542 0.005174 6 1 0 2.623408 0.702720 -0.133639 7 1 0 -0.071663 -2.072130 -0.011362 8 8 0 -2.294570 -0.073367 -0.010056 9 1 0 -0.037044 1.688723 -0.934822 10 1 0 -0.048736 1.689813 0.951865 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0407579 2.5549218 2.1697094 Standard basis: 6-31G(d) (6D, 7F) There are 98 symmetry adapted cartesian basis functions of A symmetry. There are 98 symmetry adapted basis functions of A symmetry. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 215.2470992966 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 98 RedAO= T EigKep= 8.52D-04 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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 canonical form, NReq=12691987. 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) = -305.203719264 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0079 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.23002 -19.11901 -10.28822 -10.25753 -10.21139 Alpha occ. eigenvalues -- -10.18509 -1.10552 -1.02681 -0.89644 -0.68961 Alpha occ. eigenvalues -- -0.65147 -0.52537 -0.52076 -0.48733 -0.48539 Alpha occ. eigenvalues -- -0.42870 -0.40898 -0.39249 -0.36489 -0.35291 Alpha occ. eigenvalues -- -0.25801 -0.23561 Alpha virt. eigenvalues -- -0.03102 0.03404 0.07087 0.10863 0.13615 Alpha virt. eigenvalues -- 0.16208 0.18640 0.20582 0.25087 0.30113 Alpha virt. eigenvalues -- 0.35806 0.41990 0.52301 0.53259 0.53572 Alpha virt. eigenvalues -- 0.57658 0.59364 0.61219 0.62840 0.68062 Alpha virt. eigenvalues -- 0.70568 0.74016 0.75883 0.80631 0.82967 Alpha virt. eigenvalues -- 0.84006 0.84687 0.88312 0.89046 0.93826 Alpha virt. eigenvalues -- 0.97438 1.07011 1.07842 1.08495 1.15806 Alpha virt. eigenvalues -- 1.19471 1.26858 1.28391 1.34257 1.43771 Alpha virt. eigenvalues -- 1.50177 1.58625 1.60417 1.65810 1.68758 Alpha virt. eigenvalues -- 1.75511 1.76830 1.79570 1.88331 1.90370 Alpha virt. eigenvalues -- 1.95616 2.03944 2.04640 2.05744 2.20049 Alpha virt. eigenvalues -- 2.25144 2.26229 2.29558 2.35072 2.37350 Alpha virt. eigenvalues -- 2.48590 2.53835 2.58125 2.61368 2.77676 Alpha virt. eigenvalues -- 2.82150 2.89228 2.98357 3.13811 3.19355 Alpha virt. eigenvalues -- 3.91948 4.07384 4.18764 4.30252 4.64369 Alpha virt. eigenvalues -- 4.77615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.640034 0.231283 -0.314059 0.300867 -0.043218 -0.008832 2 C 0.231283 4.470247 0.367442 -0.025555 0.000839 0.000051 3 C -0.314059 0.367442 5.293628 0.542550 -0.040818 0.004974 4 C 0.300867 -0.025555 0.542550 4.709285 0.292783 -0.023387 5 O -0.043218 0.000839 -0.040818 0.292783 8.127503 0.244373 6 H -0.008832 0.000051 0.004974 -0.023387 0.244373 0.350886 7 H 0.023664 -0.046015 0.354836 -0.062873 -0.000663 -0.000269 8 O -0.064915 0.622075 -0.074920 0.000570 -0.000039 0.000002 9 H 0.327249 -0.009311 -0.002587 -0.024381 0.000957 0.001637 10 H 0.327129 -0.009931 -0.000594 -0.025511 0.001223 0.000687 7 8 9 10 1 C 0.023664 -0.064915 0.327249 0.327129 2 C -0.046015 0.622075 -0.009311 -0.009931 3 C 0.354836 -0.074920 -0.002587 -0.000594 4 C -0.062873 0.000570 -0.024381 -0.025511 5 O -0.000663 -0.000039 0.000957 0.001223 6 H -0.000269 0.000002 0.001637 0.000687 7 H 0.601640 -0.000017 -0.000586 -0.000574 8 O -0.000017 7.987903 0.001684 0.001763 9 H -0.000586 0.001684 0.569398 -0.028584 10 H -0.000574 0.001763 -0.028584 0.567480 Mulliken charges: 1 1 C -0.419200 2 C 0.398875 3 C -0.130451 4 C 0.315651 5 O -0.582941 6 H 0.429879 7 H 0.130858 8 O -0.474107 9 H 0.164524 10 H 0.166912 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.087764 2 C 0.398875 3 C 0.000406 4 C 0.315651 5 O -0.153062 8 O -0.474107 Electronic spatial extent (au): = 530.6005 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.3361 Y= 1.7511 Z= -0.2121 Tot= 4.6811 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6457 YY= -31.0018 ZZ= -33.1479 XY= 4.2286 XZ= -0.7473 YZ= -0.2153 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0473 YY= 3.5967 ZZ= 1.4506 XY= 4.2286 XZ= -0.7473 YZ= -0.2153 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.6533 YYY= -2.9211 ZZZ= -0.1639 XYY= 3.4659 XXY= 12.4030 XXZ= -1.8822 XZZ= 0.0386 YZZ= 2.0951 YYZ= -0.2084 XYZ= -0.6407 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -460.8083 YYYY= -135.9692 ZZZZ= -36.9793 XXXY= 32.5888 XXXZ= -5.9598 YYYX= 2.9311 YYYZ= -0.1178 ZZZX= -0.3556 ZZZY= -0.0719 XXYY= -92.6515 XXZZ= -79.4243 YYZZ= -29.0340 XXYZ= -1.6329 YYXZ= -0.4387 ZZXY= 0.6908 N-N= 2.152470992966D+02 E-N=-1.143996823687D+03 KE= 3.028160493298D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.013068684 0.001129151 -0.033776931 2 6 -0.058389360 0.000096937 0.003733460 3 6 0.115604332 0.001726288 0.035846854 4 6 0.001799981 -0.004324829 -0.018456723 5 8 -0.011839025 -0.000618769 0.009320025 6 1 0.000430536 0.002101050 -0.000116004 7 1 -0.009706872 0.000370880 -0.004078017 8 8 -0.020469201 -0.000193764 0.010577800 9 1 -0.002135758 0.014586104 -0.001467298 10 1 -0.002225949 -0.014873049 -0.001583167 ------------------------------------------------------------------- Cartesian Forces: Max 0.115604332 RMS 0.026503592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079036380 RMS 0.014802988 Search for a local minimum. Step number 1 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01025 0.01311 0.01640 0.02393 0.02734 Eigenvalues --- 0.05137 0.06005 0.07530 0.08734 0.16000 Eigenvalues --- 0.16000 0.23372 0.24964 0.24998 0.27862 Eigenvalues --- 0.29514 0.32110 0.32110 0.33509 0.49221 Eigenvalues --- 0.51872 0.53063 0.55666 1.02694 RFO step: Lambda=-2.38865424D-02 EMin= 1.02464256D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04059802 RMS(Int)= 0.00080316 Iteration 2 RMS(Cart)= 0.00089369 RMS(Int)= 0.00029778 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00029778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90462 0.02416 0.00000 0.07182 0.07119 2.97580 R2 2.86465 0.01907 0.00000 0.03759 0.03749 2.90214 R3 2.10643 -0.01105 0.00000 -0.03203 -0.03203 2.07441 R4 2.10642 -0.01113 0.00000 -0.03226 -0.03226 2.07417 R5 2.56578 0.07904 0.00000 0.15405 0.15425 2.72003 R6 2.27579 0.02207 0.00000 0.02101 0.02101 2.29679 R7 2.53918 0.01893 0.00000 0.03645 0.03710 2.57628 R8 2.08166 -0.00968 0.00000 -0.02697 -0.02697 2.05470 R9 2.54545 -0.01467 0.00000 -0.02528 -0.02528 2.52017 R10 1.83594 -0.00034 0.00000 -0.00062 -0.00062 1.83533 A1 1.42322 0.00176 0.00000 -0.01884 -0.01966 1.40356 A2 1.98140 0.00203 0.00000 0.02248 0.02265 2.00405 A3 1.98417 0.00196 0.00000 0.02286 0.02326 2.00743 A4 1.99027 0.00238 0.00000 0.02880 0.02899 2.01926 A5 1.98825 0.00288 0.00000 0.03354 0.03378 2.02202 A6 2.01805 -0.00757 0.00000 -0.06674 -0.06680 1.95125 A7 1.58699 -0.00089 0.00000 0.01348 0.01307 1.60006 A8 2.33865 -0.00707 0.00000 -0.03416 -0.03398 2.30467 A9 2.35753 0.00796 0.00000 0.02074 0.02093 2.37846 A10 1.66036 -0.02345 0.00000 -0.06415 -0.06338 1.59699 A11 2.35512 0.00741 0.00000 0.00861 0.00823 2.36335 A12 2.26769 0.01604 0.00000 0.05553 0.05515 2.32284 A13 1.61258 0.02258 0.00000 0.06962 0.07000 1.68257 A14 2.32960 -0.01065 0.00000 -0.03223 -0.03254 2.29706 A15 2.34058 -0.01191 0.00000 -0.03673 -0.03704 2.30353 A16 1.89681 0.00096 0.00000 0.00521 0.00521 1.90202 D1 -0.00582 0.00040 0.00000 0.00845 0.00839 0.00257 D2 -3.14051 0.00009 0.00000 0.00067 0.00086 -3.13965 D3 1.95950 0.00376 0.00000 0.03260 0.03237 1.99186 D4 -1.17519 0.00345 0.00000 0.02482 0.02484 -1.15035 D5 -1.96899 -0.00351 0.00000 -0.02087 -0.02087 -1.98986 D6 1.17951 -0.00383 0.00000 -0.02865 -0.02840 1.15111 D7 0.00589 -0.00026 0.00000 -0.00826 -0.00861 -0.00273 D8 3.11814 0.00055 0.00000 0.01362 0.01360 3.13174 D9 -1.94992 -0.00327 0.00000 -0.02553 -0.02560 -1.97552 D10 1.16233 -0.00245 0.00000 -0.00365 -0.00340 1.15894 D11 1.96468 0.00268 0.00000 0.00957 0.00921 1.97389 D12 -1.20625 0.00350 0.00000 0.03145 0.03142 -1.17483 D13 0.00652 -0.00046 0.00000 -0.00953 -0.00937 -0.00285 D14 -3.13028 -0.00039 0.00000 -0.00965 -0.00968 -3.13996 D15 3.14108 -0.00025 0.00000 -0.00198 -0.00167 3.13941 D16 0.00428 -0.00017 0.00000 -0.00210 -0.00198 0.00230 D17 -0.00662 0.00045 0.00000 0.00957 0.00956 0.00294 D18 -3.11856 -0.00041 0.00000 -0.01269 -0.01292 -3.13148 D19 3.13056 0.00035 0.00000 0.00952 0.00967 3.14023 D20 0.01861 -0.00051 0.00000 -0.01274 -0.01280 0.00581 D21 -0.13250 0.00096 0.00000 0.02136 0.02173 -0.11077 D22 2.96826 0.00261 0.00000 0.05339 0.05302 3.02128 Item Value Threshold Converged? Maximum Force 0.079036 0.000450 NO RMS Force 0.014803 0.000300 NO Maximum Displacement 0.137928 0.001800 NO RMS Displacement 0.040586 0.001200 NO Predicted change in Energy=-1.274211D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007406 -0.003267 -0.021992 2 6 0 -0.008178 -0.001749 1.552735 3 6 0 1.430561 -0.000962 1.595550 4 6 0 1.506786 -0.006121 0.234383 5 8 0 2.546404 -0.018883 -0.600820 6 1 0 2.220526 -0.128918 -1.509088 7 1 0 2.181830 -0.001059 2.381561 8 8 0 -0.911122 -0.000872 2.366318 9 1 0 -0.413932 -0.913202 -0.482168 10 1 0 -0.412366 0.904636 -0.487234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574728 0.000000 3 C 2.164301 1.439376 0.000000 4 C 1.535745 2.008280 1.363310 0.000000 5 O 2.618632 3.341255 2.463629 1.333616 0.000000 6 H 2.681590 3.789202 3.206118 1.887907 0.971213 7 H 3.251127 2.341600 1.087299 2.250796 3.004634 8 O 2.553573 1.215412 2.465271 3.223578 4.556174 9 H 1.097728 2.266322 2.924252 2.241740 3.094750 10 H 1.097602 2.268562 2.924804 2.243514 3.101631 6 7 8 9 10 6 H 0.000000 7 H 3.892941 0.000000 8 O 4.984214 3.092990 0.000000 9 H 2.934286 3.971263 3.032065 0.000000 10 H 3.007414 3.972420 3.035039 1.817846 0.000000 Stoichiometry C4H4O2 Framework group C1[X(C4H4O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050281 1.118589 0.009185 2 6 0 -1.102465 -0.052982 -0.000958 3 6 0 -0.060189 -1.045680 0.002913 4 6 0 0.905564 -0.083439 0.008013 5 8 0 2.237197 -0.156028 0.003893 6 1 0 2.601918 0.738065 -0.100185 7 1 0 -0.025904 -2.132431 -0.001227 8 8 0 -2.317852 -0.055531 -0.008240 9 1 0 -0.039460 1.736167 -0.898277 10 1 0 -0.047098 1.731744 0.919548 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1807247 2.5403302 2.1317190 Standard basis: 6-31G(d) (6D, 7F) There are 98 symmetry adapted cartesian basis functions of A symmetry. There are 98 symmetry adapted basis functions of A symmetry. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 212.6250910622 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 98 RedAO= T EigKep= 1.17D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Initial guess from the checkpoint file: "/scratch/webmo-5066/611207/Gau-30770.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000317 -0.000081 -0.002516 Ang= -0.29 deg. 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 canonical form, NReq=12691987. 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) = -305.216789631 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.009161733 -0.000606028 0.001114462 2 6 -0.022973490 0.001032803 0.009301845 3 6 0.021989897 0.000652002 -0.002629452 4 6 -0.007114534 -0.001373189 0.001554759 5 8 -0.001352269 -0.000977613 -0.000537968 6 1 0.001092713 0.001545766 -0.000045814 7 1 -0.003220566 0.000046005 -0.001124083 8 8 0.004456040 -0.000269539 -0.005708483 9 1 -0.001151769 0.002399640 -0.001014740 10 1 -0.000887754 -0.002449846 -0.000910527 ------------------------------------------------------------------- Cartesian Forces: Max 0.022973490 RMS 0.006666532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014750837 RMS 0.002872377 Search for a local minimum. Step number 2 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.31D-02 DEPred=-1.27D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 5.0454D-01 7.8581D-01 Trust test= 1.03D+00 RLast= 2.62D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01028 0.01341 0.01633 0.02387 0.02738 Eigenvalues --- 0.05070 0.05919 0.07473 0.08500 0.15881 Eigenvalues --- 0.16014 0.24159 0.24864 0.24998 0.27629 Eigenvalues --- 0.29807 0.32109 0.32222 0.33324 0.43683 Eigenvalues --- 0.52625 0.53071 0.55893 1.04904 RFO step: Lambda=-1.07018435D-03 EMin= 1.02768880D-02 Quartic linear search produced a step of 0.18148. Iteration 1 RMS(Cart)= 0.02073722 RMS(Int)= 0.00060892 Iteration 2 RMS(Cart)= 0.00055181 RMS(Int)= 0.00008321 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97580 0.00150 0.01292 -0.00384 0.00900 2.98481 R2 2.90214 -0.00349 0.00680 -0.02535 -0.01853 2.88361 R3 2.07441 -0.00114 -0.00581 0.00018 -0.00563 2.06877 R4 2.07417 -0.00131 -0.00585 -0.00044 -0.00629 2.06788 R5 2.72003 0.01475 0.02799 0.01490 0.04289 2.76292 R6 2.29679 -0.00713 0.00381 -0.01123 -0.00742 2.28937 R7 2.57628 -0.00187 0.00673 -0.00856 -0.00175 2.57453 R8 2.05470 -0.00304 -0.00489 -0.00700 -0.01189 2.04281 R9 2.52017 0.00016 -0.00459 0.00390 -0.00068 2.51949 R10 1.83533 -0.00050 -0.00011 -0.00102 -0.00113 1.83419 A1 1.40356 0.00315 -0.00357 0.01441 0.01068 1.41425 A2 2.00405 -0.00005 0.00411 0.00396 0.00795 2.01200 A3 2.00743 -0.00039 0.00422 0.00134 0.00547 2.01290 A4 2.01926 0.00007 0.00526 0.00756 0.01274 2.03199 A5 2.02202 -0.00013 0.00613 0.00351 0.00960 2.03163 A6 1.95125 -0.00144 -0.01212 -0.02001 -0.03207 1.91918 A7 1.60006 -0.00458 0.00237 -0.01791 -0.01555 1.58451 A8 2.30467 0.00084 -0.00617 0.00578 -0.00039 2.30428 A9 2.37846 0.00374 0.00380 0.01214 0.01593 2.39438 A10 1.59699 -0.00200 -0.01150 0.00475 -0.00661 1.59037 A11 2.36335 -0.00059 0.00149 -0.01116 -0.00975 2.35360 A12 2.32284 0.00259 0.01001 0.00644 0.01636 2.33921 A13 1.68257 0.00343 0.01270 -0.00123 0.01148 1.69406 A14 2.29706 -0.00155 -0.00591 0.00113 -0.00500 2.29206 A15 2.30353 -0.00187 -0.00672 0.00027 -0.00666 2.29687 A16 1.90202 0.00200 0.00094 0.01399 0.01494 1.91695 D1 0.00257 -0.00010 0.00152 -0.00336 -0.00184 0.00072 D2 -3.13965 0.00001 0.00016 0.00324 0.00341 -3.13623 D3 1.99186 0.00133 0.00587 0.01126 0.01719 2.00905 D4 -1.15035 0.00144 0.00451 0.01787 0.02244 -1.12791 D5 -1.98986 -0.00131 -0.00379 -0.01355 -0.01738 -2.00724 D6 1.15111 -0.00121 -0.00515 -0.00694 -0.01213 1.13899 D7 -0.00273 0.00008 -0.00156 0.00355 0.00194 -0.00078 D8 3.13174 0.00041 0.00247 0.02653 0.02908 -3.12237 D9 -1.97552 -0.00128 -0.00465 -0.00750 -0.01228 -1.98781 D10 1.15894 -0.00095 -0.00062 0.01548 0.01485 1.17379 D11 1.97389 0.00108 0.00167 0.01168 0.01334 1.98724 D12 -1.17483 0.00141 0.00570 0.03466 0.04048 -1.13435 D13 -0.00285 0.00011 -0.00170 0.00375 0.00205 -0.00080 D14 -3.13996 -0.00008 -0.00176 -0.00502 -0.00667 3.13655 D15 3.13941 -0.00000 -0.00030 -0.00335 -0.00368 3.13573 D16 0.00230 -0.00019 -0.00036 -0.01211 -0.01240 -0.01011 D17 0.00294 -0.00010 0.00173 -0.00384 -0.00211 0.00083 D18 -3.13148 -0.00044 -0.00234 -0.02696 -0.02937 3.12234 D19 3.14023 0.00006 0.00176 0.00451 0.00638 -3.13658 D20 0.00581 -0.00027 -0.00232 -0.01861 -0.02088 -0.01507 D21 -0.11077 0.00104 0.00394 0.04558 0.04968 -0.06109 D22 3.02128 0.00150 0.00962 0.07630 0.08577 3.10705 Item Value Threshold Converged? Maximum Force 0.014751 0.000450 NO RMS Force 0.002872 0.000300 NO Maximum Displacement 0.094510 0.001800 NO RMS Displacement 0.020721 0.001200 NO Predicted change in Energy=-6.929933D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000769 -0.014404 -0.016881 2 6 0 -0.016454 0.005837 1.562386 3 6 0 1.445095 -0.009283 1.598567 4 6 0 1.505267 -0.028299 0.237645 5 8 0 2.540344 -0.031500 -0.602696 6 1 0 2.221187 -0.078906 -1.518110 7 1 0 2.188399 -0.003375 2.383447 8 8 0 -0.925173 0.021526 2.363435 9 1 0 -0.423714 -0.912214 -0.477555 10 1 0 -0.402619 0.880219 -0.500993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579491 0.000000 3 C 2.166974 1.462074 0.000000 4 C 1.525939 2.017855 1.362384 0.000000 5 O 2.606322 3.350551 2.458785 1.333255 0.000000 6 H 2.681063 3.808368 3.212606 1.896780 0.970614 7 H 3.247680 2.352786 1.081006 2.252057 3.006944 8 O 2.554323 1.211485 2.490811 3.229319 4.561858 9 H 1.094747 2.273772 2.935645 2.239148 3.094666 10 H 1.094274 2.274027 2.934861 2.238530 3.082630 6 7 8 9 10 6 H 0.000000 7 H 3.902426 0.000000 8 O 4.997604 3.113736 0.000000 9 H 2.961867 3.979254 3.032252 0.000000 10 H 2.973012 3.976695 3.035681 1.792711 0.000000 Stoichiometry C4H4O2 Framework group C1[X(C4H4O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046683 1.109356 0.000329 2 6 0 -1.112714 -0.056135 0.001667 3 6 0 -0.047503 -1.057614 -0.003631 4 6 0 0.904941 -0.083481 -0.006039 5 8 0 2.236587 -0.147438 0.008013 6 1 0 2.609701 0.747757 -0.030742 7 1 0 -0.016972 -2.138187 -0.001843 8 8 0 -2.324166 -0.047207 0.001454 9 1 0 -0.044053 1.739464 -0.894896 10 1 0 -0.036288 1.735362 0.897793 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1779519 2.5321082 2.1248371 Standard basis: 6-31G(d) (6D, 7F) There are 98 symmetry adapted cartesian basis functions of A symmetry. There are 98 symmetry adapted basis functions of A symmetry. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 212.4070876994 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 98 RedAO= T EigKep= 1.19D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Initial guess from the checkpoint file: "/scratch/webmo-5066/611207/Gau-30770.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000013 -0.000131 -0.000403 Ang= -0.05 deg. 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 canonical form, NReq=12691987. 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) = -305.217689529 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.004272583 -0.000668704 0.002033297 2 6 -0.007511479 -0.000710288 0.002279821 3 6 0.003846123 0.000036102 -0.003158985 4 6 -0.004216468 0.001512897 0.001694796 5 8 0.000907045 -0.001133683 -0.000394202 6 1 -0.000235057 0.000456511 0.000387494 7 1 0.000630626 -0.000023162 0.001119423 8 8 0.003404619 0.000284790 -0.002614398 9 1 -0.000563395 -0.000960416 -0.000602673 10 1 -0.000534596 0.001205952 -0.000744573 ------------------------------------------------------------------- Cartesian Forces: Max 0.007511479 RMS 0.002305121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004278730 RMS 0.001013562 Search for a local minimum. Step number 3 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -9.00D-04 DEPred=-6.93D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 8.4853D-01 4.3513D-01 Trust test= 1.30D+00 RLast= 1.45D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01026 0.01374 0.01660 0.02163 0.02740 Eigenvalues --- 0.05182 0.06039 0.07305 0.07966 0.15638 Eigenvalues --- 0.16225 0.22866 0.24923 0.25078 0.26393 Eigenvalues --- 0.29034 0.32112 0.32622 0.34523 0.40572 Eigenvalues --- 0.52964 0.53147 0.56035 1.04435 RFO step: Lambda=-1.30215921D-04 EMin= 1.02646336D-02 Quartic linear search produced a step of 0.20245. Iteration 1 RMS(Cart)= 0.00601826 RMS(Int)= 0.00008886 Iteration 2 RMS(Cart)= 0.00008842 RMS(Int)= 0.00001900 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98481 -0.00054 0.00182 -0.00153 0.00030 2.98511 R2 2.88361 -0.00214 -0.00375 -0.00701 -0.01075 2.87285 R3 2.06877 0.00126 -0.00114 0.00476 0.00362 2.07239 R4 2.06788 0.00151 -0.00127 0.00577 0.00449 2.07237 R5 2.76292 0.00306 0.00868 0.00518 0.01385 2.77677 R6 2.28937 -0.00428 -0.00150 -0.00377 -0.00527 2.28410 R7 2.57453 -0.00188 -0.00035 -0.00337 -0.00373 2.57081 R8 2.04281 0.00125 -0.00241 0.00534 0.00293 2.04574 R9 2.51949 0.00053 -0.00014 0.00080 0.00066 2.52015 R10 1.83419 -0.00031 -0.00023 -0.00057 -0.00080 1.83339 A1 1.41425 0.00064 0.00216 0.00071 0.00288 1.41713 A2 2.01200 -0.00020 0.00161 -0.00074 0.00083 2.01282 A3 2.01290 -0.00007 0.00111 0.00067 0.00175 2.01465 A4 2.03199 -0.00007 0.00258 0.00002 0.00257 2.03456 A5 2.03163 -0.00023 0.00194 -0.00148 0.00044 2.03207 A6 1.91918 0.00003 -0.00649 0.00070 -0.00577 1.91341 A7 1.58451 -0.00122 -0.00315 -0.00168 -0.00482 1.57968 A8 2.30428 0.00094 -0.00008 0.00288 0.00278 2.30706 A9 2.39438 0.00028 0.00322 -0.00115 0.00205 2.39643 A10 1.59037 -0.00067 -0.00134 -0.00288 -0.00421 1.58616 A11 2.35360 0.00002 -0.00197 0.00011 -0.00187 2.35173 A12 2.33921 0.00065 0.00331 0.00278 0.00609 2.34529 A13 1.69406 0.00125 0.00233 0.00385 0.00616 1.70022 A14 2.29206 -0.00042 -0.00101 -0.00086 -0.00192 2.29014 A15 2.29687 -0.00083 -0.00135 -0.00268 -0.00408 2.29279 A16 1.91695 -0.00063 0.00302 -0.00629 -0.00326 1.91369 D1 0.00072 -0.00002 -0.00037 0.00002 -0.00035 0.00037 D2 -3.13623 -0.00013 0.00069 -0.00931 -0.00863 3.13832 D3 2.00905 0.00018 0.00348 0.00033 0.00383 2.01287 D4 -1.12791 0.00007 0.00454 -0.00901 -0.00445 -1.13236 D5 -2.00724 -0.00005 -0.00352 0.00131 -0.00222 -2.00946 D6 1.13899 -0.00016 -0.00245 -0.00802 -0.01050 1.12849 D7 -0.00078 0.00002 0.00039 -0.00003 0.00038 -0.00041 D8 -3.12237 -0.00021 0.00589 -0.01589 -0.00999 -3.13237 D9 -1.98781 -0.00006 -0.00249 0.00046 -0.00205 -1.98985 D10 1.17379 -0.00028 0.00301 -0.01540 -0.01242 1.16137 D11 1.98724 0.00023 0.00270 0.00099 0.00371 1.99095 D12 -1.13435 0.00000 0.00819 -0.01487 -0.00666 -1.14101 D13 -0.00080 0.00002 0.00042 -0.00002 0.00039 -0.00041 D14 3.13655 0.00004 -0.00135 0.00216 0.00083 3.13738 D15 3.13573 0.00015 -0.00075 0.01020 0.00944 -3.13802 D16 -0.01011 0.00017 -0.00251 0.01238 0.00988 -0.00023 D17 0.00083 -0.00002 -0.00043 0.00003 -0.00040 0.00043 D18 3.12234 0.00021 -0.00595 0.01599 0.01003 3.13237 D19 -3.13658 -0.00004 0.00129 -0.00212 -0.00081 -3.13739 D20 -0.01507 0.00020 -0.00423 0.01384 0.00962 -0.00545 D21 -0.06109 0.00055 0.01006 0.02469 0.03474 -0.02635 D22 3.10705 0.00022 0.01736 0.00356 0.02092 3.12797 Item Value Threshold Converged? Maximum Force 0.004279 0.000450 NO RMS Force 0.001014 0.000300 NO Maximum Displacement 0.024618 0.001800 NO RMS Displacement 0.005995 0.001200 NO Predicted change in Energy=-9.041505D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004306 -0.016555 -0.016016 2 6 0 -0.019431 0.004381 1.563317 3 6 0 1.449483 -0.009676 1.598643 4 6 0 1.502895 -0.028581 0.239411 5 8 0 2.537587 -0.040960 -0.601877 6 1 0 2.214243 -0.065879 -1.516259 7 1 0 2.192928 -0.003472 2.385523 8 8 0 -0.927064 0.027076 2.361207 9 1 0 -0.421510 -0.914508 -0.479728 10 1 0 -0.400336 0.877777 -0.504975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579650 0.000000 3 C 2.166958 1.469405 0.000000 4 C 1.520249 2.017744 1.360412 0.000000 5 O 2.600258 3.350889 2.455043 1.333606 0.000000 6 H 2.671513 3.804999 3.207900 1.894672 0.970188 7 H 3.249251 2.360216 1.082557 2.254456 3.007450 8 O 2.553536 1.208695 2.496163 3.226425 4.559419 9 H 1.096662 2.275974 2.939211 2.237267 3.087760 10 H 1.096652 2.277222 2.938470 2.235595 3.079749 6 7 8 9 10 6 H 0.000000 7 H 3.902339 0.000000 8 O 4.991111 3.120237 0.000000 9 H 2.956647 3.984337 3.035306 0.000000 10 H 2.957905 3.982034 3.035809 1.792588 0.000000 Stoichiometry C4H4O2 Framework group C1[X(C4H4O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044523 1.106185 -0.000840 2 6 0 -1.115070 -0.055375 -0.001241 3 6 0 -0.043469 -1.060771 -0.002937 4 6 0 0.902482 -0.083072 -0.003189 5 8 0 2.234599 -0.145577 0.004728 6 1 0 2.603344 0.751670 -0.010780 7 1 0 -0.013810 -2.142920 -0.000765 8 8 0 -2.323716 -0.045254 0.002847 9 1 0 -0.039035 1.739413 -0.896195 10 1 0 -0.034080 1.736681 0.896385 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1747249 2.5347584 2.1265696 Standard basis: 6-31G(d) (6D, 7F) There are 98 symmetry adapted cartesian basis functions of A symmetry. There are 98 symmetry adapted basis functions of A symmetry. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 212.4690876582 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 98 RedAO= T EigKep= 1.20D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Initial guess from the checkpoint file: "/scratch/webmo-5066/611207/Gau-30770.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000049 0.000024 -0.000048 Ang= 0.01 deg. 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 canonical form, NReq=12691987. 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) = -305.217791725 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000660892 -0.000349774 0.000336639 2 6 -0.001136599 0.000365607 0.000028558 3 6 -0.000195476 -0.000074776 -0.000461889 4 6 -0.000993404 0.000537566 0.001034688 5 8 0.000768918 -0.000473039 -0.000672562 6 1 -0.000012909 0.000177295 -0.000118239 7 1 0.000096272 -0.000059783 0.000014015 8 8 0.000741919 -0.000127416 -0.000289007 9 1 0.000106527 -0.000259212 -0.000022941 10 1 -0.000036142 0.000263533 0.000150738 ------------------------------------------------------------------- Cartesian Forces: Max 0.001136599 RMS 0.000477879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001088194 RMS 0.000247170 Search for a local minimum. Step number 4 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.02D-04 DEPred=-9.04D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.63D-02 DXNew= 8.4853D-01 1.6901D-01 Trust test= 1.13D+00 RLast= 5.63D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01026 0.01414 0.01556 0.01978 0.02741 Eigenvalues --- 0.05210 0.06128 0.07271 0.08211 0.15776 Eigenvalues --- 0.16284 0.23421 0.24987 0.25127 0.25733 Eigenvalues --- 0.28273 0.32111 0.32417 0.34364 0.39388 Eigenvalues --- 0.51987 0.53100 0.56437 1.01299 RFO step: Lambda=-1.36536749D-05 EMin= 1.02557265D-02 Quartic linear search produced a step of 0.14239. Iteration 1 RMS(Cart)= 0.00257944 RMS(Int)= 0.00001447 Iteration 2 RMS(Cart)= 0.00001444 RMS(Int)= 0.00000539 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98511 -0.00032 0.00004 -0.00078 -0.00074 2.98437 R2 2.87285 -0.00043 -0.00153 -0.00081 -0.00234 2.87052 R3 2.07239 0.00018 0.00052 0.00022 0.00073 2.07313 R4 2.07237 0.00016 0.00064 0.00008 0.00073 2.07310 R5 2.77677 0.00007 0.00197 -0.00003 0.00195 2.77872 R6 2.28410 -0.00075 -0.00075 -0.00042 -0.00117 2.28293 R7 2.57081 -0.00038 -0.00053 -0.00044 -0.00097 2.56984 R8 2.04574 0.00008 0.00042 -0.00012 0.00030 2.04604 R9 2.52015 0.00109 0.00009 0.00205 0.00215 2.52230 R10 1.83339 0.00011 -0.00011 0.00028 0.00017 1.83356 A1 1.41713 0.00022 0.00041 0.00071 0.00112 1.41825 A2 2.01282 -0.00005 0.00012 0.00038 0.00050 2.01333 A3 2.01465 -0.00018 0.00025 -0.00213 -0.00188 2.01277 A4 2.03456 -0.00015 0.00037 -0.00153 -0.00117 2.03339 A5 2.03207 -0.00006 0.00006 0.00045 0.00052 2.03258 A6 1.91341 0.00019 -0.00082 0.00160 0.00078 1.91419 A7 1.57968 -0.00026 -0.00069 -0.00064 -0.00134 1.57835 A8 2.30706 0.00044 0.00040 0.00154 0.00193 2.30899 A9 2.39643 -0.00018 0.00029 -0.00087 -0.00059 2.39584 A10 1.58616 0.00011 -0.00060 0.00046 -0.00014 1.58602 A11 2.35173 0.00001 -0.00027 0.00030 0.00003 2.35176 A12 2.34529 -0.00012 0.00087 -0.00076 0.00011 2.34540 A13 1.70022 -0.00006 0.00088 -0.00053 0.00034 1.70056 A14 2.29014 -0.00011 -0.00027 -0.00043 -0.00073 2.28941 A15 2.29279 0.00018 -0.00058 0.00103 0.00043 2.29322 A16 1.91369 0.00005 -0.00046 0.00068 0.00022 1.91390 D1 0.00037 -0.00006 -0.00005 -0.00350 -0.00355 -0.00317 D2 3.13832 0.00005 -0.00123 0.00410 0.00288 3.14120 D3 2.01287 -0.00012 0.00054 -0.00485 -0.00431 2.00856 D4 -1.13236 -0.00001 -0.00063 0.00274 0.00212 -1.13025 D5 -2.00946 -0.00008 -0.00032 -0.00421 -0.00453 -2.01398 D6 1.12849 0.00003 -0.00149 0.00339 0.00190 1.13039 D7 -0.00041 0.00006 0.00005 0.00381 0.00387 0.00346 D8 -3.13237 -0.00005 -0.00142 -0.00354 -0.00496 -3.13732 D9 -1.98985 0.00003 -0.00029 0.00312 0.00283 -1.98702 D10 1.16137 -0.00008 -0.00177 -0.00422 -0.00599 1.15538 D11 1.99095 -0.00004 0.00053 0.00179 0.00232 1.99328 D12 -1.14101 -0.00015 -0.00095 -0.00555 -0.00650 -1.14751 D13 -0.00041 0.00007 0.00006 0.00386 0.00392 0.00350 D14 3.13738 0.00008 0.00012 0.00464 0.00475 -3.14105 D15 -3.13802 -0.00006 0.00134 -0.00445 -0.00310 -3.14112 D16 -0.00023 -0.00005 0.00141 -0.00367 -0.00226 -0.00249 D17 0.00043 -0.00007 -0.00006 -0.00405 -0.00411 -0.00367 D18 3.13237 0.00004 0.00143 0.00330 0.00474 3.13710 D19 -3.13739 -0.00008 -0.00012 -0.00482 -0.00494 3.14086 D20 -0.00545 0.00003 0.00137 0.00253 0.00391 -0.00154 D21 -0.02635 0.00023 0.00495 0.01132 0.01626 -0.01008 D22 3.12797 0.00008 0.00298 0.00162 0.00461 3.13258 Item Value Threshold Converged? Maximum Force 0.001088 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.008396 0.001800 NO RMS Displacement 0.002580 0.001200 NO Predicted change in Energy=-8.408810D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005114 -0.016962 -0.015617 2 6 0 -0.020658 0.007720 1.563239 3 6 0 1.449249 -0.009655 1.598611 4 6 0 1.502458 -0.026509 0.239859 5 8 0 2.537526 -0.044597 -0.602664 6 1 0 2.213758 -0.061436 -1.517175 7 1 0 2.192806 -0.006990 2.385624 8 8 0 -0.927363 0.028606 2.361298 9 1 0 -0.418339 -0.917002 -0.478365 10 1 0 -0.401449 0.876426 -0.505566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579259 0.000000 3 C 2.165943 1.470435 0.000000 4 C 1.519012 2.018017 1.359898 0.000000 5 O 2.599711 3.352339 2.455846 1.334742 0.000000 6 H 2.671097 3.806093 3.208625 1.895873 0.970278 7 H 3.248392 2.361346 1.082716 2.254167 3.008340 8 O 2.553686 1.208076 2.496285 3.226078 4.560251 9 H 1.097051 2.276271 2.936834 2.235685 3.084425 10 H 1.097036 2.275875 2.939011 2.235132 3.081443 6 7 8 9 10 6 H 0.000000 7 H 3.903235 0.000000 8 O 4.991723 3.120467 0.000000 9 H 2.956189 3.981034 3.035945 0.000000 10 H 2.956729 3.983662 3.035506 1.793714 0.000000 Stoichiometry C4H4O2 Framework group C1[X(C4H4O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043893 1.105217 -0.001837 2 6 0 -1.115874 -0.054485 0.000825 3 6 0 -0.043659 -1.060726 -0.002889 4 6 0 0.901935 -0.083398 -0.000494 5 8 0 2.235232 -0.145409 0.002997 6 1 0 2.603763 0.752126 -0.004345 7 1 0 -0.014111 -2.143038 -0.003920 8 8 0 -2.323912 -0.044919 0.001979 9 1 0 -0.036320 1.735902 -0.899445 10 1 0 -0.034950 1.737992 0.894268 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1845815 2.5338353 2.1262488 Standard basis: 6-31G(d) (6D, 7F) There are 98 symmetry adapted cartesian basis functions of A symmetry. There are 98 symmetry adapted basis functions of A symmetry. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 212.4677747180 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 98 RedAO= T EigKep= 1.19D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Initial guess from the checkpoint file: "/scratch/webmo-5066/611207/Gau-30770.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000160 0.000031 0.000074 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=12691987. 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) = -305.217798799 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000224045 0.000389361 -0.000130682 2 6 0.000309748 -0.000658781 -0.000327446 3 6 -0.000357050 0.000333440 0.000124082 4 6 0.000040901 -0.000182084 0.000178183 5 8 0.000160835 -0.000176554 -0.000096138 6 1 -0.000064867 0.000097908 0.000014190 7 1 0.000034713 0.000040279 -0.000058135 8 8 -0.000014993 0.000168286 0.000140764 9 1 0.000097026 -0.000006546 0.000126591 10 1 0.000017732 -0.000005309 0.000028593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658781 RMS 0.000211200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243367 RMS 0.000089118 Search for a local minimum. Step number 5 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.07D-06 DEPred=-8.41D-06 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 8.4853D-01 7.6385D-02 Trust test= 8.41D-01 RLast= 2.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00931 0.01181 0.01819 0.02295 0.02778 Eigenvalues --- 0.05217 0.06187 0.07678 0.08063 0.15795 Eigenvalues --- 0.16368 0.23105 0.24004 0.25114 0.26921 Eigenvalues --- 0.28689 0.32151 0.32675 0.34729 0.39028 Eigenvalues --- 0.51371 0.53120 0.55177 1.02622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-7.26991219D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14925 -0.14925 Iteration 1 RMS(Cart)= 0.00263069 RMS(Int)= 0.00000705 Iteration 2 RMS(Cart)= 0.00000770 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98437 -0.00009 -0.00011 -0.00045 -0.00056 2.98381 R2 2.87052 0.00007 -0.00035 -0.00046 -0.00081 2.86971 R3 2.07313 -0.00009 0.00011 -0.00005 0.00006 2.07318 R4 2.07310 -0.00002 0.00011 0.00011 0.00022 2.07332 R5 2.77872 -0.00024 0.00029 0.00011 0.00040 2.77912 R6 2.28293 0.00011 -0.00017 -0.00027 -0.00044 2.28249 R7 2.56984 -0.00003 -0.00014 -0.00036 -0.00050 2.56933 R8 2.04604 -0.00002 0.00004 -0.00002 0.00002 2.04606 R9 2.52230 0.00013 0.00032 0.00070 0.00102 2.52332 R10 1.83356 0.00001 0.00003 0.00004 0.00006 1.83362 A1 1.41825 -0.00007 0.00017 0.00016 0.00032 1.41857 A2 2.01333 -0.00010 0.00007 -0.00086 -0.00078 2.01254 A3 2.01277 0.00009 -0.00028 0.00016 -0.00012 2.01265 A4 2.03339 -0.00006 -0.00017 -0.00084 -0.00101 2.03238 A5 2.03258 0.00006 0.00008 0.00051 0.00059 2.03317 A6 1.91419 0.00005 0.00012 0.00064 0.00076 1.91495 A7 1.57835 0.00010 -0.00020 -0.00013 -0.00034 1.57801 A8 2.30899 0.00006 0.00029 0.00071 0.00099 2.30998 A9 2.39584 -0.00016 -0.00009 -0.00056 -0.00065 2.39519 A10 1.58602 0.00001 -0.00002 -0.00004 -0.00006 1.58596 A11 2.35176 0.00006 0.00000 0.00030 0.00030 2.35206 A12 2.34540 -0.00007 0.00002 -0.00025 -0.00024 2.34517 A13 1.70056 -0.00004 0.00005 0.00005 0.00009 1.70065 A14 2.28941 -0.00005 -0.00011 -0.00037 -0.00048 2.28893 A15 2.29322 0.00008 0.00006 0.00032 0.00039 2.29361 A16 1.91390 -0.00012 0.00003 -0.00051 -0.00048 1.91342 D1 -0.00317 0.00013 -0.00053 0.00532 0.00479 0.00161 D2 3.14120 -0.00001 0.00043 -0.00138 -0.00095 3.14025 D3 2.00856 0.00003 -0.00064 0.00441 0.00377 2.01233 D4 -1.13025 -0.00011 0.00032 -0.00228 -0.00197 -1.13222 D5 -2.01398 0.00009 -0.00068 0.00467 0.00399 -2.00999 D6 1.13039 -0.00005 0.00028 -0.00203 -0.00174 1.12864 D7 0.00346 -0.00014 0.00058 -0.00580 -0.00522 -0.00176 D8 -3.13732 -0.00009 -0.00074 -0.00420 -0.00494 3.14093 D9 -1.98702 0.00000 0.00042 -0.00487 -0.00445 -1.99147 D10 1.15538 0.00006 -0.00089 -0.00327 -0.00416 1.15122 D11 1.99328 -0.00007 0.00035 -0.00552 -0.00517 1.98811 D12 -1.14751 -0.00002 -0.00097 -0.00392 -0.00489 -1.15239 D13 0.00350 -0.00014 0.00058 -0.00587 -0.00529 -0.00178 D14 -3.14105 -0.00006 0.00071 -0.00231 -0.00160 3.14053 D15 -3.14112 0.00001 -0.00046 0.00143 0.00096 -3.14015 D16 -0.00249 0.00009 -0.00034 0.00499 0.00465 0.00216 D17 -0.00367 0.00015 -0.00061 0.00616 0.00554 0.00187 D18 3.13710 0.00010 0.00071 0.00455 0.00526 -3.14082 D19 3.14086 0.00007 -0.00074 0.00262 0.00188 -3.14044 D20 -0.00154 0.00001 0.00058 0.00101 0.00160 0.00005 D21 -0.01008 0.00005 0.00243 0.00482 0.00725 -0.00284 D22 3.13258 0.00012 0.00069 0.00693 0.00762 3.14020 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.009597 0.001800 NO RMS Displacement 0.002630 0.001200 NO Predicted change in Energy=-3.636923D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005482 -0.015957 -0.015588 2 6 0 -0.021162 0.004770 1.563013 3 6 0 1.449005 -0.007165 1.598590 4 6 0 1.502331 -0.027679 0.240158 5 8 0 2.537558 -0.049676 -0.602935 6 1 0 2.213102 -0.061425 -1.517317 7 1 0 2.192681 -0.002402 2.385496 8 8 0 -0.927322 0.025419 2.361342 9 1 0 -0.417901 -0.915179 -0.480058 10 1 0 -0.400674 0.878897 -0.503456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578962 0.000000 3 C 2.165504 1.470646 0.000000 4 C 1.518585 2.017927 1.359633 0.000000 5 O 2.599523 3.352812 2.456312 1.335284 0.000000 6 H 2.670364 3.805884 3.208686 1.896063 0.970311 7 H 3.247958 2.361701 1.082727 2.253818 3.008637 8 O 2.553749 1.207842 2.495953 3.225749 4.560480 9 H 1.097081 2.275488 2.937789 2.234649 3.082033 10 H 1.097151 2.275615 2.936838 2.235234 3.083075 6 7 8 9 10 6 H 0.000000 7 H 3.903313 0.000000 8 O 4.991373 3.120221 0.000000 9 H 2.954146 3.982424 3.036081 0.000000 10 H 2.957016 3.980983 3.035268 1.794312 0.000000 Stoichiometry C4H4O2 Framework group C1[X(C4H4O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043583 1.104893 0.000810 2 6 0 -1.116060 -0.053947 -0.000989 3 6 0 -0.043948 -1.060610 0.000724 4 6 0 0.901648 -0.083651 -0.000114 5 8 0 2.235503 -0.145421 -0.000253 6 1 0 2.603416 0.752432 -0.002226 7 1 0 -0.014350 -2.142932 0.001545 8 8 0 -2.323868 -0.044861 -0.000323 9 1 0 -0.034590 1.737023 -0.895805 10 1 0 -0.035894 1.735626 0.898506 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1891017 2.5336599 2.1262757 Standard basis: 6-31G(d) (6D, 7F) There are 98 symmetry adapted cartesian basis functions of A symmetry. There are 98 symmetry adapted basis functions of A symmetry. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 212.4741173203 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 98 RedAO= T EigKep= 1.19D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Initial guess from the checkpoint file: "/scratch/webmo-5066/611207/Gau-30770.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000115 0.000023 0.000042 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=12691987. 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) = -305.217800160 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000515586 -0.000270634 -0.000250381 2 6 0.000827239 0.000457295 -0.000359819 3 6 -0.000302254 -0.000166606 0.000335891 4 6 0.000487793 0.000157997 -0.000270891 5 8 -0.000171020 -0.000009921 0.000171879 6 1 -0.000041603 0.000027348 0.000041610 7 1 0.000014132 -0.000031736 -0.000039867 8 8 -0.000369986 -0.000138635 0.000293040 9 1 -0.000012775 0.000071242 0.000003560 10 1 0.000084059 -0.000096351 0.000074980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000827239 RMS 0.000278568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000468903 RMS 0.000120545 Search for a local minimum. Step number 6 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.36D-06 DEPred=-3.64D-06 R= 3.74D-01 Trust test= 3.74D-01 RLast= 2.09D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00911 0.01161 0.01759 0.02657 0.03055 Eigenvalues --- 0.05220 0.06198 0.07612 0.08669 0.15488 Eigenvalues --- 0.16297 0.22268 0.24092 0.25118 0.26908 Eigenvalues --- 0.30167 0.32188 0.32969 0.35373 0.38515 Eigenvalues --- 0.52896 0.53143 0.57207 1.05900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-2.85937409D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67907 0.37277 -0.05185 Iteration 1 RMS(Cart)= 0.00086789 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98381 0.00006 0.00014 -0.00012 0.00002 2.98383 R2 2.86971 0.00027 0.00014 0.00091 0.00104 2.87076 R3 2.07318 -0.00005 0.00002 -0.00019 -0.00017 2.07301 R4 2.07332 -0.00014 -0.00003 -0.00028 -0.00032 2.07300 R5 2.77912 -0.00026 -0.00003 -0.00116 -0.00118 2.77793 R6 2.28249 0.00047 0.00008 0.00040 0.00049 2.28298 R7 2.56933 0.00017 0.00011 0.00019 0.00030 2.56964 R8 2.04606 -0.00002 0.00001 -0.00002 -0.00001 2.04604 R9 2.52332 -0.00030 -0.00022 -0.00029 -0.00051 2.52282 R10 1.83362 -0.00003 -0.00001 -0.00001 -0.00002 1.83360 A1 1.41857 -0.00015 -0.00005 -0.00049 -0.00053 1.41804 A2 2.01254 0.00010 0.00028 -0.00018 0.00010 2.01264 A3 2.01265 -0.00001 -0.00006 0.00004 -0.00002 2.01263 A4 2.03238 0.00008 0.00026 -0.00000 0.00026 2.03264 A5 2.03317 -0.00000 -0.00016 -0.00023 -0.00039 2.03278 A6 1.91495 -0.00003 -0.00020 0.00057 0.00037 1.91532 A7 1.57801 0.00021 0.00004 0.00065 0.00069 1.57870 A8 2.30998 -0.00013 -0.00022 -0.00024 -0.00046 2.30953 A9 2.39519 -0.00007 0.00018 -0.00041 -0.00023 2.39496 A10 1.58596 -0.00003 0.00001 0.00007 0.00009 1.58604 A11 2.35206 0.00005 -0.00010 0.00038 0.00028 2.35234 A12 2.34517 -0.00002 0.00008 -0.00045 -0.00036 2.34480 A13 1.70065 -0.00002 -0.00001 -0.00023 -0.00024 1.70041 A14 2.28893 0.00000 0.00012 0.00002 0.00013 2.28907 A15 2.29361 0.00002 -0.00010 0.00021 0.00011 2.29371 A16 1.91342 -0.00010 0.00017 -0.00059 -0.00042 1.91300 D1 0.00161 -0.00008 -0.00172 0.00010 -0.00162 -0.00000 D2 3.14025 0.00002 0.00045 0.00056 0.00102 3.14127 D3 2.01233 -0.00006 -0.00143 -0.00013 -0.00157 2.01077 D4 -1.13222 0.00005 0.00074 0.00033 0.00107 -1.13115 D5 -2.00999 -0.00001 -0.00152 0.00058 -0.00094 -2.01093 D6 1.12864 0.00009 0.00066 0.00104 0.00170 1.13034 D7 -0.00176 0.00009 0.00188 -0.00011 0.00176 0.00000 D8 3.14093 0.00005 0.00133 0.00000 0.00133 -3.14093 D9 -1.99147 0.00005 0.00157 0.00032 0.00190 -1.98957 D10 1.15122 0.00001 0.00103 0.00044 0.00146 1.15268 D11 1.98811 0.00001 0.00178 -0.00032 0.00146 1.98957 D12 -1.15239 -0.00004 0.00123 -0.00020 0.00103 -1.15136 D13 -0.00178 0.00009 0.00190 -0.00011 0.00179 0.00000 D14 3.14053 0.00005 0.00076 0.00009 0.00085 3.14138 D15 -3.14015 -0.00002 -0.00047 -0.00061 -0.00108 -3.14124 D16 0.00216 -0.00006 -0.00161 -0.00041 -0.00202 0.00014 D17 0.00187 -0.00010 -0.00199 0.00012 -0.00187 -0.00000 D18 -3.14082 -0.00005 -0.00144 0.00000 -0.00144 3.14093 D19 -3.14044 -0.00005 -0.00086 -0.00008 -0.00094 -3.14139 D20 0.00005 -0.00001 -0.00031 -0.00020 -0.00051 -0.00046 D21 -0.00284 0.00005 -0.00148 0.00017 -0.00131 -0.00415 D22 3.14020 -0.00001 -0.00221 0.00032 -0.00188 3.13832 Item Value Threshold Converged? Maximum Force 0.000469 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.002916 0.001800 NO RMS Displacement 0.000868 0.001200 YES Predicted change in Energy=-1.428544D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005153 -0.016252 -0.015829 2 6 0 -0.020686 0.005967 1.562778 3 6 0 1.448831 -0.007823 1.598644 4 6 0 1.502546 -0.027246 0.240052 5 8 0 2.537716 -0.048368 -0.602711 6 1 0 2.213027 -0.061163 -1.516982 7 1 0 2.192565 -0.003945 2.385490 8 8 0 -0.927009 0.026180 2.361322 9 1 0 -0.418170 -0.915912 -0.479285 10 1 0 -0.400870 0.878163 -0.504236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578975 0.000000 3 C 2.165825 1.470019 0.000000 4 C 1.519138 2.017658 1.359793 0.000000 5 O 2.599872 3.352270 2.456273 1.335017 0.000000 6 H 2.670240 3.805115 3.208421 1.895547 0.970298 7 H 3.248270 2.361236 1.082720 2.253792 3.008396 8 O 2.553738 1.208099 2.495486 3.225738 4.560194 9 H 1.096989 2.275495 2.937364 2.235246 3.083039 10 H 1.096984 2.275481 2.937426 2.235335 3.082766 6 7 8 9 10 6 H 0.000000 7 H 3.902945 0.000000 8 O 4.990861 3.119814 0.000000 9 H 2.954760 3.981779 3.035705 0.000000 10 H 2.956424 3.981776 3.035478 1.794332 0.000000 Stoichiometry C4H4O2 Framework group C1[X(C4H4O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043772 1.105338 0.000027 2 6 0 -1.115651 -0.054076 -0.000127 3 6 0 -0.044161 -1.060488 -0.000262 4 6 0 0.901791 -0.083650 -0.000126 5 8 0 2.235369 -0.145601 0.000536 6 1 0 2.603031 0.752338 -0.002573 7 1 0 -0.014440 -2.142800 -0.000246 8 8 0 -2.323716 -0.045067 0.000162 9 1 0 -0.035467 1.736607 -0.897087 10 1 0 -0.035584 1.736453 0.897245 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1859592 2.5340438 2.1264506 Standard basis: 6-31G(d) (6D, 7F) There are 98 symmetry adapted cartesian basis functions of A symmetry. There are 98 symmetry adapted basis functions of A symmetry. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 212.4765706338 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 98 RedAO= T EigKep= 1.19D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Initial guess from the checkpoint file: "/scratch/webmo-5066/611207/Gau-30770.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 -0.000010 -0.000008 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=12691987. 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) = -305.217801727 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000125063 -0.000036476 -0.000073064 2 6 0.000181079 0.000023708 -0.000073800 3 6 -0.000024566 0.000007919 0.000106981 4 6 0.000146951 0.000026371 -0.000077519 5 8 -0.000070775 -0.000052914 0.000036085 6 1 0.000004744 0.000040756 0.000000512 7 1 -0.000007877 -0.000000859 -0.000019432 8 8 -0.000119859 -0.000009744 0.000083900 9 1 0.000000212 0.000034237 0.000008325 10 1 0.000015153 -0.000032998 0.000008011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181079 RMS 0.000067547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145226 RMS 0.000031784 Search for a local minimum. Step number 7 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.57D-06 DEPred=-1.43D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 7.14D-03 DXNew= 8.4853D-01 2.1435D-02 Trust test= 1.10D+00 RLast= 7.14D-03 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00925 0.01248 0.01836 0.02662 0.03126 Eigenvalues --- 0.05214 0.06218 0.07714 0.08757 0.15338 Eigenvalues --- 0.16586 0.22059 0.24257 0.25004 0.26557 Eigenvalues --- 0.28606 0.32216 0.32577 0.35079 0.38581 Eigenvalues --- 0.51773 0.53119 0.57065 1.00741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-2.49385829D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32072 -0.15609 -0.08519 -0.07943 Iteration 1 RMS(Cart)= 0.00039215 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98383 0.00003 -0.00014 0.00019 0.00004 2.98387 R2 2.87076 0.00007 0.00002 0.00026 0.00028 2.87104 R3 2.07301 -0.00003 0.00001 -0.00011 -0.00010 2.07291 R4 2.07300 -0.00004 -0.00001 -0.00010 -0.00010 2.07289 R5 2.77793 -0.00002 -0.00016 0.00001 -0.00015 2.77779 R6 2.28298 0.00015 -0.00001 0.00016 0.00015 2.28313 R7 2.56964 0.00007 -0.00006 0.00018 0.00012 2.56975 R8 2.04604 -0.00002 0.00002 -0.00007 -0.00005 2.04600 R9 2.52282 -0.00007 0.00018 -0.00026 -0.00008 2.52273 R10 1.83360 -0.00000 0.00002 -0.00001 0.00000 1.83360 A1 1.41804 -0.00003 -0.00003 -0.00008 -0.00011 1.41793 A2 2.01264 0.00001 -0.00006 0.00004 -0.00001 2.01263 A3 2.01263 0.00001 -0.00018 0.00021 0.00003 2.01266 A4 2.03264 0.00001 -0.00018 0.00024 0.00006 2.03270 A5 2.03278 0.00000 0.00001 -0.00007 -0.00006 2.03272 A6 1.91532 -0.00001 0.00030 -0.00025 0.00005 1.91537 A7 1.57870 0.00004 0.00006 0.00009 0.00015 1.57885 A8 2.30953 -0.00004 0.00017 -0.00027 -0.00010 2.30943 A9 2.39496 -0.00000 -0.00023 0.00017 -0.00006 2.39490 A10 1.58604 -0.00001 0.00001 -0.00001 -0.00001 1.58604 A11 2.35234 0.00001 0.00014 -0.00003 0.00011 2.35245 A12 2.34480 -0.00000 -0.00015 0.00004 -0.00010 2.34470 A13 1.70041 -0.00001 -0.00003 -0.00000 -0.00004 1.70037 A14 2.28907 -0.00001 -0.00009 0.00001 -0.00008 2.28898 A15 2.29371 0.00002 0.00013 -0.00001 0.00012 2.29383 A16 1.91300 0.00001 -0.00020 0.00023 0.00003 1.91303 D1 -0.00000 -0.00000 -0.00001 -0.00002 -0.00004 -0.00004 D2 3.14127 0.00000 0.00040 -0.00009 0.00031 3.14157 D3 2.01077 0.00000 -0.00022 0.00021 -0.00002 2.01075 D4 -1.13115 0.00001 0.00019 0.00014 0.00033 -1.13082 D5 -2.01093 0.00000 -0.00000 0.00008 0.00008 -2.01085 D6 1.13034 0.00001 0.00041 0.00001 0.00042 1.13076 D7 0.00000 0.00000 0.00001 0.00003 0.00004 0.00004 D8 -3.14093 0.00000 -0.00078 0.00034 -0.00044 -3.14137 D9 -1.98957 0.00000 0.00010 0.00000 0.00010 -1.98947 D10 1.15268 0.00000 -0.00069 0.00031 -0.00038 1.15230 D11 1.98957 0.00000 -0.00020 0.00022 0.00002 1.98959 D12 -1.15136 -0.00000 -0.00099 0.00053 -0.00046 -1.15183 D13 0.00000 0.00000 0.00001 0.00003 0.00004 0.00004 D14 3.14138 0.00000 0.00039 -0.00016 0.00023 -3.14157 D15 -3.14124 -0.00000 -0.00043 0.00010 -0.00033 -3.14157 D16 0.00014 -0.00000 -0.00006 -0.00008 -0.00014 -0.00000 D17 -0.00000 -0.00001 -0.00001 -0.00003 -0.00004 -0.00005 D18 3.14093 -0.00000 0.00078 -0.00034 0.00044 3.14137 D19 -3.14139 -0.00000 -0.00039 0.00016 -0.00023 3.14157 D20 -0.00046 0.00000 0.00041 -0.00015 0.00026 -0.00020 D21 -0.00415 0.00004 0.00206 0.00057 0.00264 -0.00151 D22 3.13832 0.00003 0.00102 0.00098 0.00200 3.14032 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.002014 0.001800 NO RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-1.239860D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005096 -0.016372 -0.015884 2 6 0 -0.020616 0.006154 1.562744 3 6 0 1.448820 -0.007752 1.598718 4 6 0 1.502627 -0.027391 0.240069 5 8 0 2.537712 -0.049174 -0.602711 6 1 0 2.213017 -0.060098 -1.517005 7 1 0 2.192565 -0.003960 2.385520 8 8 0 -0.927015 0.026295 2.361327 9 1 0 -0.418310 -0.916056 -0.479096 10 1 0 -0.400793 0.877955 -0.504438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578998 0.000000 3 C 2.165953 1.469942 0.000000 4 C 1.519287 2.017638 1.359856 0.000000 5 O 2.599920 3.352208 2.456357 1.334973 0.000000 6 H 2.670242 3.805044 3.208499 1.895530 0.970299 7 H 3.248371 2.361193 1.082695 2.253779 3.008437 8 O 2.553778 1.208180 2.495460 3.225799 4.560214 9 H 1.096936 2.275465 2.937432 2.235380 3.082990 10 H 1.096929 2.275481 2.937483 2.235386 3.082861 6 7 8 9 10 6 H 0.000000 7 H 3.902982 0.000000 8 O 4.990864 3.119821 0.000000 9 H 2.955300 3.981785 3.035591 0.000000 10 H 2.955881 3.981851 3.035596 1.794275 0.000000 Stoichiometry C4H4O2 Framework group C1[X(C4H4O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043781 1.105423 0.000010 2 6 0 -1.115586 -0.054089 0.000001 3 6 0 -0.044230 -1.060530 -0.000087 4 6 0 0.901834 -0.083714 -0.000022 5 8 0 2.235372 -0.145595 0.000183 6 1 0 2.603016 0.752356 -0.000999 7 1 0 -0.014472 -2.142816 -0.000151 8 8 0 -2.323733 -0.045056 0.000032 9 1 0 -0.035559 1.736565 -0.897130 10 1 0 -0.035528 1.736559 0.897145 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1848858 2.5340369 2.1264110 Standard basis: 6-31G(d) (6D, 7F) There are 98 symmetry adapted cartesian basis functions of A symmetry. There are 98 symmetry adapted basis functions of A symmetry. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 212.4735292717 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 98 RedAO= T EigKep= 1.19D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Initial guess from the checkpoint file: "/scratch/webmo-5066/611207/Gau-30770.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000005 -0.000001 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=12691987. 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) = -305.217801896 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000018301 -0.000005665 0.000000988 2 6 0.000038004 -0.000005794 0.000008039 3 6 0.000000491 0.000006898 0.000008427 4 6 0.000050207 0.000001024 -0.000049500 5 8 -0.000037676 -0.000018809 0.000029421 6 1 0.000002725 0.000015543 0.000003891 7 1 -0.000004337 0.000002244 -0.000001106 8 8 -0.000027911 0.000001716 0.000007179 9 1 -0.000001703 0.000008284 -0.000002719 10 1 -0.000001499 -0.000005440 -0.000004620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050207 RMS 0.000019057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048054 RMS 0.000009741 Search for a local minimum. Step number 8 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.69D-07 DEPred=-1.24D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 3.56D-03 DXMaxT set to 5.05D-01 ITU= 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00802 0.01135 0.01685 0.02663 0.03168 Eigenvalues --- 0.05210 0.06217 0.07843 0.08772 0.15480 Eigenvalues --- 0.16766 0.21279 0.24102 0.25102 0.27192 Eigenvalues --- 0.28874 0.32212 0.32709 0.34985 0.38816 Eigenvalues --- 0.50744 0.53128 0.56406 1.00327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-4.53821294D-08. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.56374 -0.68326 0.09005 0.02948 0.00000 Iteration 1 RMS(Cart)= 0.00022423 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98387 0.00001 0.00004 -0.00001 0.00002 2.98390 R2 2.87104 0.00001 0.00006 0.00001 0.00007 2.87111 R3 2.07291 -0.00000 -0.00004 0.00002 -0.00002 2.07289 R4 2.07289 -0.00000 -0.00003 0.00002 -0.00001 2.07289 R5 2.77779 -0.00000 0.00005 -0.00006 -0.00002 2.77777 R6 2.28313 0.00003 0.00004 -0.00000 0.00004 2.28317 R7 2.56975 0.00001 0.00005 -0.00001 0.00004 2.56979 R8 2.04600 -0.00000 -0.00003 0.00001 -0.00001 2.04598 R9 2.52273 -0.00005 -0.00002 -0.00009 -0.00010 2.52263 R10 1.83360 -0.00000 0.00000 -0.00001 -0.00001 1.83359 A1 1.41793 -0.00000 -0.00001 0.00000 -0.00001 1.41792 A2 2.01263 0.00000 0.00000 0.00003 0.00004 2.01266 A3 2.01266 0.00000 0.00002 0.00000 0.00003 2.01268 A4 2.03270 0.00000 0.00003 -0.00002 0.00001 2.03271 A5 2.03272 0.00000 -0.00000 0.00001 0.00000 2.03272 A6 1.91537 -0.00001 -0.00004 -0.00001 -0.00005 1.91531 A7 1.57885 0.00000 0.00001 0.00000 0.00001 1.57886 A8 2.30943 -0.00002 -0.00003 -0.00004 -0.00007 2.30936 A9 2.39490 0.00001 0.00001 0.00004 0.00006 2.39496 A10 1.58604 0.00000 -0.00001 0.00003 0.00002 1.58606 A11 2.35245 -0.00000 0.00002 -0.00003 -0.00001 2.35244 A12 2.34470 0.00000 -0.00001 0.00000 -0.00001 2.34469 A13 1.70037 -0.00000 0.00001 -0.00003 -0.00003 1.70035 A14 2.28898 0.00001 -0.00005 0.00008 0.00003 2.28901 A15 2.29383 -0.00000 0.00004 -0.00004 0.00000 2.29383 A16 1.91303 0.00000 0.00008 -0.00008 0.00001 1.91304 D1 -0.00004 0.00000 0.00003 0.00001 0.00004 0.00000 D2 3.14157 -0.00000 0.00008 -0.00002 0.00005 -3.14156 D3 2.01075 0.00000 0.00007 -0.00001 0.00005 2.01081 D4 -1.13082 0.00000 0.00011 -0.00005 0.00007 -1.13075 D5 -2.01085 0.00000 0.00004 0.00000 0.00004 -2.01081 D6 1.13076 -0.00000 0.00008 -0.00003 0.00005 1.13081 D7 0.00004 -0.00000 -0.00004 -0.00001 -0.00005 -0.00000 D8 -3.14137 -0.00000 -0.00026 0.00006 -0.00020 -3.14157 D9 -1.98947 -0.00000 -0.00004 -0.00005 -0.00008 -1.98955 D10 1.15230 -0.00000 -0.00027 0.00003 -0.00024 1.15206 D11 1.98959 0.00000 -0.00001 -0.00001 -0.00002 1.98957 D12 -1.15183 0.00000 -0.00024 0.00007 -0.00017 -1.15200 D13 0.00004 -0.00000 -0.00004 -0.00001 -0.00005 -0.00000 D14 -3.14157 -0.00000 0.00007 -0.00006 0.00002 -3.14156 D15 -3.14157 0.00000 -0.00009 0.00003 -0.00006 3.14155 D16 -0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 D17 -0.00005 0.00000 0.00004 0.00001 0.00005 0.00000 D18 3.14137 0.00000 0.00027 -0.00006 0.00020 3.14157 D19 3.14157 0.00000 -0.00007 0.00006 -0.00002 3.14156 D20 -0.00020 0.00000 0.00016 -0.00002 0.00014 -0.00006 D21 -0.00151 0.00001 0.00143 -0.00000 0.00143 -0.00008 D22 3.14032 0.00001 0.00113 0.00009 0.00122 3.14154 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001167 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-2.259224D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.579 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5193 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0969 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0969 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4699 -DE/DX = 0.0 ! ! R6 R(2,8) 1.2082 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3599 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0827 -DE/DX = 0.0 ! ! R9 R(4,5) 1.335 -DE/DX = 0.0 ! ! R10 R(5,6) 0.9703 -DE/DX = 0.0 ! ! A1 A(2,1,4) 81.2412 -DE/DX = 0.0 ! ! A2 A(2,1,9) 115.315 -DE/DX = 0.0 ! ! A3 A(2,1,10) 115.3168 -DE/DX = 0.0 ! ! A4 A(4,1,9) 116.4653 -DE/DX = 0.0 ! ! A5 A(4,1,10) 116.4663 -DE/DX = 0.0 ! ! A6 A(9,1,10) 109.7424 -DE/DX = 0.0 ! ! A7 A(1,2,3) 90.4615 -DE/DX = 0.0 ! ! A8 A(1,2,8) 132.3207 -DE/DX = 0.0 ! ! A9 A(3,2,8) 137.2178 -DE/DX = 0.0 ! ! A10 A(2,3,4) 90.8732 -DE/DX = 0.0 ! ! A11 A(2,3,7) 134.7855 -DE/DX = 0.0 ! ! A12 A(4,3,7) 134.3413 -DE/DX = 0.0 ! ! A13 A(1,4,3) 97.4241 -DE/DX = 0.0 ! ! A14 A(1,4,5) 131.149 -DE/DX = 0.0 ! ! A15 A(3,4,5) 131.4269 -DE/DX = 0.0 ! ! A16 A(4,5,6) 109.6086 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0022 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -180.0012 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 115.2076 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) -64.7913 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) -115.2133 -DE/DX = 0.0 ! ! D6 D(10,1,2,8) 64.7878 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0025 -DE/DX = 0.0 ! ! D8 D(2,1,4,5) -179.9874 -DE/DX = 0.0 ! ! D9 D(9,1,4,3) -113.9881 -DE/DX = 0.0 ! ! D10 D(9,1,4,5) 66.0221 -DE/DX = 0.0 ! ! D11 D(10,1,4,3) 113.995 -DE/DX = 0.0 ! ! D12 D(10,1,4,5) -65.9949 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0025 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) -179.9989 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) 180.0013 -DE/DX = 0.0 ! ! D16 D(8,2,3,7) -0.0001 -DE/DX = 0.0 ! ! D17 D(2,3,4,1) -0.0026 -DE/DX = 0.0 ! ! D18 D(2,3,4,5) 179.9872 -DE/DX = 0.0 ! ! D19 D(7,3,4,1) 179.9988 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) -0.0114 -DE/DX = 0.0 ! ! D21 D(1,4,5,6) -0.0866 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) 179.9269 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005096 -0.016372 -0.015884 2 6 0 -0.020616 0.006154 1.562744 3 6 0 1.448820 -0.007752 1.598718 4 6 0 1.502627 -0.027391 0.240069 5 8 0 2.537712 -0.049174 -0.602711 6 1 0 2.213017 -0.060098 -1.517005 7 1 0 2.192565 -0.003960 2.385520 8 8 0 -0.927015 0.026295 2.361327 9 1 0 -0.418310 -0.916056 -0.479096 10 1 0 -0.400793 0.877955 -0.504438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578998 0.000000 3 C 2.165953 1.469942 0.000000 4 C 1.519287 2.017638 1.359856 0.000000 5 O 2.599920 3.352208 2.456357 1.334973 0.000000 6 H 2.670242 3.805044 3.208499 1.895530 0.970299 7 H 3.248371 2.361193 1.082695 2.253779 3.008437 8 O 2.553778 1.208180 2.495460 3.225799 4.560214 9 H 1.096936 2.275465 2.937432 2.235380 3.082990 10 H 1.096929 2.275481 2.937483 2.235386 3.082861 6 7 8 9 10 6 H 0.000000 7 H 3.902982 0.000000 8 O 4.990864 3.119821 0.000000 9 H 2.955300 3.981785 3.035591 0.000000 10 H 2.955881 3.981851 3.035596 1.794275 0.000000 Stoichiometry C4H4O2 Framework group C1[X(C4H4O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043781 1.105423 0.000010 2 6 0 -1.115586 -0.054089 0.000001 3 6 0 -0.044230 -1.060530 -0.000087 4 6 0 0.901834 -0.083714 -0.000022 5 8 0 2.235372 -0.145595 0.000183 6 1 0 2.603016 0.752356 -0.000999 7 1 0 -0.014472 -2.142816 -0.000151 8 8 0 -2.323733 -0.045056 0.000032 9 1 0 -0.035559 1.736565 -0.897130 10 1 0 -0.035528 1.736559 0.897145 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1848858 2.5340369 2.1264110 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22438 -19.12797 -10.28797 -10.27354 -10.20977 Alpha occ. eigenvalues -- -10.19341 -1.10554 -1.02768 -0.87213 -0.69218 Alpha occ. eigenvalues -- -0.64443 -0.53198 -0.51544 -0.47941 -0.47621 Alpha occ. eigenvalues -- -0.42237 -0.40670 -0.39674 -0.36338 -0.36267 Alpha occ. eigenvalues -- -0.25405 -0.23846 Alpha virt. eigenvalues -- -0.02366 0.03531 0.05334 0.11523 0.13760 Alpha virt. eigenvalues -- 0.15409 0.18781 0.20662 0.24952 0.29436 Alpha virt. eigenvalues -- 0.34429 0.39156 0.52551 0.52579 0.54282 Alpha virt. eigenvalues -- 0.57216 0.59431 0.60102 0.61828 0.68241 Alpha virt. eigenvalues -- 0.69264 0.72502 0.75819 0.79804 0.82706 Alpha virt. eigenvalues -- 0.84062 0.84611 0.88494 0.91008 0.92868 Alpha virt. eigenvalues -- 0.96680 1.05675 1.05942 1.10177 1.14006 Alpha virt. eigenvalues -- 1.19657 1.24531 1.29395 1.33198 1.44221 Alpha virt. eigenvalues -- 1.46964 1.57220 1.62544 1.65763 1.68284 Alpha virt. eigenvalues -- 1.71741 1.73912 1.78402 1.87337 1.87917 Alpha virt. eigenvalues -- 1.93533 1.96561 1.99876 2.05290 2.16202 Alpha virt. eigenvalues -- 2.24552 2.26204 2.28139 2.31790 2.35279 Alpha virt. eigenvalues -- 2.45257 2.53322 2.57838 2.60693 2.72780 Alpha virt. eigenvalues -- 2.78416 2.87149 2.96486 3.07870 3.10550 Alpha virt. eigenvalues -- 3.90047 4.03961 4.17272 4.29690 4.62063 Alpha virt. eigenvalues -- 4.74748 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.558991 0.239096 -0.276335 0.324304 -0.044461 -0.008681 2 C 0.239096 4.498256 0.358279 -0.043291 0.000417 -0.000130 3 C -0.276335 0.358279 5.273674 0.558729 -0.043574 0.005385 4 C 0.324304 -0.043291 0.558729 4.675288 0.292015 -0.023282 5 O -0.044461 0.000417 -0.043574 0.292015 8.128890 0.245187 6 H -0.008681 -0.000130 0.005385 -0.023282 0.245187 0.351531 7 H 0.017503 -0.035446 0.355161 -0.053424 -0.000606 -0.000207 8 O -0.061332 0.600759 -0.062868 -0.000451 -0.000038 0.000002 9 H 0.336785 -0.010045 -0.000587 -0.024224 0.001061 0.001001 10 H 0.336787 -0.010047 -0.000579 -0.024226 0.001064 0.000992 7 8 9 10 1 C 0.017503 -0.061332 0.336785 0.336787 2 C -0.035446 0.600759 -0.010045 -0.010047 3 C 0.355161 -0.062868 -0.000587 -0.000579 4 C -0.053424 -0.000451 -0.024224 -0.024226 5 O -0.000606 -0.000038 0.001061 0.001064 6 H -0.000207 0.000002 0.001001 0.000992 7 H 0.575892 0.000390 -0.000381 -0.000381 8 O 0.000390 7.980974 0.001397 0.001398 9 H -0.000381 0.001397 0.562892 -0.037744 10 H -0.000381 0.001398 -0.037744 0.562867 Mulliken charges: 1 1 C -0.422658 2 C 0.402153 3 C -0.167284 4 C 0.318562 5 O -0.579955 6 H 0.428200 7 H 0.141498 8 O -0.460231 9 H 0.169845 10 H 0.169869 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.082944 2 C 0.402153 3 C -0.025786 4 C 0.318562 5 O -0.151754 8 O -0.460231 Electronic spatial extent (au): = 539.2631 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1275 Y= 1.7629 Z= -0.0021 Tot= 4.4882 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7529 YY= -30.2071 ZZ= -33.6121 XY= 4.4200 XZ= -0.0058 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2289 YY= 4.3170 ZZ= 0.9119 XY= 4.4200 XZ= -0.0058 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.1859 YYY= -2.2662 ZZZ= 0.0000 XYY= 3.9055 XXY= 12.5031 XXZ= -0.0166 XZZ= -0.1192 YZZ= 2.2096 YYZ= -0.0013 XYZ= -0.0049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -467.4648 YYYY= -138.1346 ZZZZ= -36.9979 XXXY= 33.5138 XXXZ= -0.0432 YYYX= 3.4727 YYYZ= -0.0007 ZZZX= -0.0024 ZZZY= -0.0012 XXYY= -93.4791 XXZZ= -80.2308 YYZZ= -30.6183 XXYZ= -0.0127 YYXZ= -0.0033 ZZXY= 0.7037 N-N= 2.124735292717D+02 E-N=-1.138240263895D+03 KE= 3.025136911648D+02 B after Tr= 0.001331 0.013099 -0.005439 Rot= 0.999976 -0.004411 -0.002182 -0.004818 Ang= -0.79 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,1,B3,2,A2,3,D1,0 O,4,B4,1,A3,2,D2,0 H,5,B5,4,A4,1,D3,0 H,3,B6,2,A5,1,D4,0 O,2,B7,1,A6,4,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 Variables: B1=1.5789979 B2=1.469942 B3=1.519287 B4=1.33497315 B5=0.97029881 B6=1.08269509 B7=1.20818034 B8=1.096936 B9=1.0969286 A1=90.46148902 A2=81.2411624 A3=131.14895997 A4=109.60856001 A5=134.78547156 A6=132.32066915 A7=115.31502379 A8=115.31677399 D1=-0.00224819 D2=-179.98739276 D3=-0.08655171 D4=-179.99890359 D5=179.99884449 D6=115.20764412 D7=-115.2133211 1\1\GINC-COMPUTE-1-0\FOpt\RB3LYP\6-31G(d)\C4H4O2\AVANAARTSEN\22-Apr-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H4O2\\0,1\C,0.00 50958602,-0.0163724063,-0.0158838944\C,-0.020616215,0.0061539088,1.562 7439316\C,1.4488197215,-0.0077518666,1.5987182607\C,1.502626984,-0.027 3909746,0.2400694702\O,2.5377115212,-0.0491740405,-0.6027109372\H,2.21 30165966,-0.0600976312,-1.5170050182\H,2.1925651848,-0.0039601958,2.38 55199978\O,-0.927015264,0.0262953742,2.361326937\H,-0.4183103157,-0.91 60557242,-0.4790962996\H,-0.4007927523,0.877955177,-0.5044378472\\Vers ion=ES64L-G16RevB.01\State=1-A\HF=-305.2178019\RMSD=4.287e-09\RMSF=1.9 06e-05\Dipole=0.7477922,-0.0306902,-1.5993445\Quadrupole=-3.9980529,0. 6773561,3.3206967,0.0878285,3.1611513,0.0103039\PG=C01 [X(C4H4O2)]\\@ A MATHEMATICIAN IS A MACHINE FOR TURNING COFFEE INTO THEOREMS. -- QUOTED BY PAUL ERDOS Job cpu time: 0 days 0 hours 4 minutes 41.3 seconds. Elapsed time: 0 days 0 hours 4 minutes 41.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 22 21:25:00 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=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-5066/611207/Gau-30770.chk" ------ C4H4O2 ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0050958602,-0.0163724063,-0.0158838944 C,0,-0.020616215,0.0061539088,1.5627439316 C,0,1.4488197215,-0.0077518666,1.5987182607 C,0,1.502626984,-0.0273909746,0.2400694702 O,0,2.5377115212,-0.0491740405,-0.6027109372 H,0,2.2130165966,-0.0600976312,-1.5170050182 H,0,2.1925651848,-0.0039601958,2.3855199978 O,0,-0.927015264,0.0262953742,2.361326937 H,0,-0.4183103157,-0.9160557242,-0.4790962996 H,0,-0.4007927523,0.877955177,-0.5044378472 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.579 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5193 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0969 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0969 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4699 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.2082 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3599 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0827 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.335 calculate D2E/DX2 analytically ! ! R10 R(5,6) 0.9703 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 81.2412 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 115.315 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 115.3168 calculate D2E/DX2 analytically ! ! A4 A(4,1,9) 116.4653 calculate D2E/DX2 analytically ! ! A5 A(4,1,10) 116.4663 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 109.7424 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 90.4615 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 132.3207 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 137.2178 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 90.8732 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 134.7855 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 134.3413 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 97.4241 calculate D2E/DX2 analytically ! ! A14 A(1,4,5) 131.149 calculate D2E/DX2 analytically ! ! A15 A(3,4,5) 131.4269 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 109.6086 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0022 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) 179.9988 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 115.2076 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) -64.7913 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,3) -115.2133 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,8) 64.7878 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0025 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,5) -179.9874 calculate D2E/DX2 analytically ! ! D9 D(9,1,4,3) -113.9881 calculate D2E/DX2 analytically ! ! D10 D(9,1,4,5) 66.0221 calculate D2E/DX2 analytically ! ! D11 D(10,1,4,3) 113.995 calculate D2E/DX2 analytically ! ! D12 D(10,1,4,5) -65.9949 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.0025 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,7) -179.9989 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) -179.9987 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,7) -0.0001 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,1) -0.0026 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,5) 179.9872 calculate D2E/DX2 analytically ! ! D19 D(7,3,4,1) 179.9988 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,5) -0.0114 calculate D2E/DX2 analytically ! ! D21 D(1,4,5,6) -0.0866 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,6) 179.9269 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 0.005096 -0.016372 -0.015884 2 6 0 -0.020616 0.006154 1.562744 3 6 0 1.448820 -0.007752 1.598718 4 6 0 1.502627 -0.027391 0.240069 5 8 0 2.537712 -0.049174 -0.602711 6 1 0 2.213017 -0.060098 -1.517005 7 1 0 2.192565 -0.003960 2.385520 8 8 0 -0.927015 0.026295 2.361327 9 1 0 -0.418310 -0.916056 -0.479096 10 1 0 -0.400793 0.877955 -0.504438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578998 0.000000 3 C 2.165953 1.469942 0.000000 4 C 1.519287 2.017638 1.359856 0.000000 5 O 2.599920 3.352208 2.456357 1.334973 0.000000 6 H 2.670242 3.805044 3.208499 1.895530 0.970299 7 H 3.248371 2.361193 1.082695 2.253779 3.008437 8 O 2.553778 1.208180 2.495460 3.225799 4.560214 9 H 1.096936 2.275465 2.937432 2.235380 3.082990 10 H 1.096929 2.275481 2.937483 2.235386 3.082861 6 7 8 9 10 6 H 0.000000 7 H 3.902982 0.000000 8 O 4.990864 3.119821 0.000000 9 H 2.955300 3.981785 3.035591 0.000000 10 H 2.955881 3.981851 3.035596 1.794275 0.000000 Stoichiometry C4H4O2 Framework group C1[X(C4H4O2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043781 1.105423 0.000010 2 6 0 -1.115586 -0.054089 0.000001 3 6 0 -0.044230 -1.060530 -0.000087 4 6 0 0.901834 -0.083714 -0.000022 5 8 0 2.235372 -0.145595 0.000183 6 1 0 2.603016 0.752356 -0.000999 7 1 0 -0.014472 -2.142816 -0.000151 8 8 0 -2.323733 -0.045056 0.000032 9 1 0 -0.035559 1.736565 -0.897130 10 1 0 -0.035528 1.736559 0.897145 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1848858 2.5340369 2.1264110 Standard basis: 6-31G(d) (6D, 7F) There are 98 symmetry adapted cartesian basis functions of A symmetry. There are 98 symmetry adapted basis functions of A symmetry. 98 basis functions, 184 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 212.4735292717 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 98 RedAO= T EigKep= 1.19D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Initial guess from the checkpoint file: "/scratch/webmo-5066/611207/Gau-30770.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=12691987. 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) = -305.217801896 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 98 NOA= 22 NOB= 22 NVA= 76 NVB= 76 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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 canonical form, NReq=12698237. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 5.07D-15 3.03D-09 XBig12= 8.32D+01 7.46D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 5.07D-15 3.03D-09 XBig12= 1.72D+01 9.33D-01. 30 vectors produced by pass 2 Test12= 5.07D-15 3.03D-09 XBig12= 1.46D-01 9.20D-02. 30 vectors produced by pass 3 Test12= 5.07D-15 3.03D-09 XBig12= 6.34D-04 4.31D-03. 30 vectors produced by pass 4 Test12= 5.07D-15 3.03D-09 XBig12= 1.22D-06 2.23D-04. 24 vectors produced by pass 5 Test12= 5.07D-15 3.03D-09 XBig12= 1.06D-09 5.58D-06. 4 vectors produced by pass 6 Test12= 5.07D-15 3.03D-09 XBig12= 6.79D-13 1.53D-07. 2 vectors produced by pass 7 Test12= 5.07D-15 3.03D-09 XBig12= 3.97D-16 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 4.22D-15 Solved reduced A of dimension 180 with 33 vectors. Isotropic polarizability for W= 0.000000 44.49 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22438 -19.12797 -10.28797 -10.27354 -10.20977 Alpha occ. eigenvalues -- -10.19341 -1.10554 -1.02768 -0.87213 -0.69218 Alpha occ. eigenvalues -- -0.64443 -0.53198 -0.51544 -0.47941 -0.47621 Alpha occ. eigenvalues -- -0.42237 -0.40670 -0.39674 -0.36338 -0.36267 Alpha occ. eigenvalues -- -0.25405 -0.23846 Alpha virt. eigenvalues -- -0.02366 0.03531 0.05334 0.11523 0.13760 Alpha virt. eigenvalues -- 0.15409 0.18781 0.20662 0.24952 0.29436 Alpha virt. eigenvalues -- 0.34429 0.39156 0.52551 0.52579 0.54282 Alpha virt. eigenvalues -- 0.57216 0.59431 0.60102 0.61828 0.68241 Alpha virt. eigenvalues -- 0.69264 0.72502 0.75819 0.79804 0.82706 Alpha virt. eigenvalues -- 0.84062 0.84611 0.88494 0.91008 0.92868 Alpha virt. eigenvalues -- 0.96680 1.05675 1.05942 1.10177 1.14006 Alpha virt. eigenvalues -- 1.19657 1.24531 1.29395 1.33198 1.44221 Alpha virt. eigenvalues -- 1.46964 1.57220 1.62544 1.65763 1.68284 Alpha virt. eigenvalues -- 1.71741 1.73912 1.78402 1.87337 1.87917 Alpha virt. eigenvalues -- 1.93533 1.96561 1.99876 2.05290 2.16202 Alpha virt. eigenvalues -- 2.24552 2.26204 2.28139 2.31790 2.35279 Alpha virt. eigenvalues -- 2.45257 2.53322 2.57838 2.60693 2.72780 Alpha virt. eigenvalues -- 2.78416 2.87149 2.96486 3.07870 3.10550 Alpha virt. eigenvalues -- 3.90047 4.03961 4.17272 4.29690 4.62063 Alpha virt. eigenvalues -- 4.74748 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.558991 0.239096 -0.276335 0.324304 -0.044461 -0.008681 2 C 0.239096 4.498256 0.358279 -0.043291 0.000417 -0.000130 3 C -0.276335 0.358279 5.273674 0.558729 -0.043574 0.005385 4 C 0.324304 -0.043291 0.558729 4.675288 0.292015 -0.023282 5 O -0.044461 0.000417 -0.043574 0.292015 8.128890 0.245187 6 H -0.008681 -0.000130 0.005385 -0.023282 0.245187 0.351531 7 H 0.017503 -0.035446 0.355161 -0.053424 -0.000606 -0.000207 8 O -0.061332 0.600759 -0.062868 -0.000451 -0.000038 0.000002 9 H 0.336785 -0.010045 -0.000587 -0.024224 0.001061 0.001001 10 H 0.336787 -0.010047 -0.000579 -0.024226 0.001064 0.000992 7 8 9 10 1 C 0.017503 -0.061332 0.336785 0.336787 2 C -0.035446 0.600759 -0.010045 -0.010047 3 C 0.355161 -0.062868 -0.000587 -0.000579 4 C -0.053424 -0.000451 -0.024224 -0.024226 5 O -0.000606 -0.000038 0.001061 0.001064 6 H -0.000207 0.000002 0.001001 0.000992 7 H 0.575892 0.000390 -0.000381 -0.000381 8 O 0.000390 7.980973 0.001397 0.001398 9 H -0.000381 0.001397 0.562892 -0.037744 10 H -0.000381 0.001398 -0.037744 0.562867 Mulliken charges: 1 1 C -0.422658 2 C 0.402152 3 C -0.167284 4 C 0.318562 5 O -0.579955 6 H 0.428201 7 H 0.141498 8 O -0.460231 9 H 0.169845 10 H 0.169869 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.082943 2 C 0.402152 3 C -0.025786 4 C 0.318562 5 O -0.151755 8 O -0.460231 APT charges: 1 1 C -0.081057 2 C 0.895326 3 C -0.428184 4 C 0.723564 5 O -0.749596 6 H 0.318477 7 H 0.076266 8 O -0.735937 9 H -0.009439 10 H -0.009419 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.099915 2 C 0.895326 3 C -0.351918 4 C 0.723564 5 O -0.431119 8 O -0.735937 Electronic spatial extent (au): = 539.2631 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1275 Y= 1.7629 Z= -0.0021 Tot= 4.4882 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7529 YY= -30.2071 ZZ= -33.6121 XY= 4.4200 XZ= -0.0058 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2289 YY= 4.3170 ZZ= 0.9119 XY= 4.4200 XZ= -0.0058 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.1859 YYY= -2.2662 ZZZ= 0.0000 XYY= 3.9055 XXY= 12.5031 XXZ= -0.0166 XZZ= -0.1192 YZZ= 2.2096 YYZ= -0.0013 XYZ= -0.0049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -467.4648 YYYY= -138.1346 ZZZZ= -36.9979 XXXY= 33.5138 XXXZ= -0.0432 YYYX= 3.4727 YYYZ= -0.0007 ZZZX= -0.0024 ZZZY= -0.0012 XXYY= -93.4791 XXZZ= -80.2308 YYZZ= -30.6183 XXYZ= -0.0127 YYXZ= -0.0033 ZZXY= 0.7037 N-N= 2.124735292717D+02 E-N=-1.138240265629D+03 KE= 3.025136918805D+02 Exact polarizability: 61.339 3.989 47.633 -0.001 -0.001 24.502 Approx polarizability: 110.496 9.713 69.988 0.001 -0.002 35.865 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.5320 -2.5075 -2.2538 -0.0015 -0.0014 -0.0008 Low frequencies --- 145.3657 342.8244 429.9251 Diagonal vibrational polarizability: 14.1513290 2.0636607 22.9781933 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 -- 145.3657 342.8244 429.9251 Red. masses -- 6.7429 5.6406 1.2202 Frc consts -- 0.0839 0.3906 0.1329 IR Inten -- 2.8882 6.5656 99.8150 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.25 0.04 -0.26 -0.00 0.00 0.00 -0.03 2 6 0.00 0.00 -0.12 0.02 -0.09 -0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 -0.35 -0.03 -0.24 -0.00 -0.00 0.00 0.01 4 6 0.00 -0.00 -0.12 -0.02 -0.20 0.00 -0.00 0.00 0.08 5 8 -0.00 0.00 0.32 -0.00 0.31 -0.00 -0.00 -0.00 -0.09 6 1 0.00 -0.00 0.40 -0.45 0.49 0.00 -0.00 0.00 0.96 7 1 0.00 0.00 -0.36 -0.07 -0.24 -0.00 -0.00 0.00 -0.07 8 8 0.00 -0.00 0.35 0.02 0.29 0.00 0.00 -0.00 0.01 9 1 0.02 -0.13 -0.34 0.05 -0.26 -0.00 0.06 -0.12 -0.11 10 1 -0.02 0.13 -0.34 0.05 -0.26 0.00 -0.06 0.12 -0.11 4 5 6 A A A Frequencies -- 507.0146 510.5071 579.4288 Red. masses -- 1.5798 3.0418 3.1820 Frc consts -- 0.2393 0.4671 0.6294 IR Inten -- 26.4222 1.0623 2.9602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.27 0.05 0.00 0.00 0.00 0.01 2 6 0.00 -0.00 0.08 -0.02 0.10 0.00 0.00 -0.00 0.33 3 6 0.00 -0.00 -0.08 -0.17 0.03 -0.00 -0.00 -0.00 -0.02 4 6 0.00 0.00 0.19 -0.03 -0.10 0.00 -0.00 0.00 -0.24 5 8 0.00 -0.00 -0.03 -0.03 0.10 -0.00 -0.00 0.00 0.07 6 1 0.00 -0.00 -0.42 -0.25 0.19 -0.00 0.00 0.00 0.33 7 1 0.00 -0.00 -0.54 -0.45 0.02 -0.00 0.00 -0.00 -0.21 8 8 0.00 0.00 -0.02 -0.02 -0.18 -0.00 0.00 -0.00 -0.12 9 1 0.02 -0.40 -0.28 0.51 0.05 -0.00 -0.50 -0.23 -0.16 10 1 -0.02 0.40 -0.28 0.51 0.05 0.00 0.50 0.23 -0.16 7 8 9 A A A Frequencies -- 625.2754 742.2540 845.7409 Red. masses -- 12.0085 2.8363 1.6147 Frc consts -- 2.7662 0.9207 0.6805 IR Inten -- 3.8145 8.3192 45.0490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 -0.00 0.20 0.03 0.00 0.00 0.00 -0.01 2 6 -0.38 0.02 0.00 -0.11 -0.16 -0.00 -0.00 -0.00 0.10 3 6 -0.03 0.12 -0.00 0.16 -0.03 0.00 0.00 0.00 -0.19 4 6 0.31 -0.08 -0.00 -0.04 0.11 0.00 -0.00 0.00 0.09 5 8 0.55 0.03 0.00 -0.11 -0.01 -0.00 -0.00 -0.00 -0.02 6 1 0.38 0.11 0.00 0.05 -0.08 -0.00 -0.00 0.00 -0.03 7 1 -0.11 0.10 0.00 0.74 -0.02 -0.00 0.00 -0.00 0.97 8 8 -0.48 0.01 -0.00 -0.13 0.05 0.00 -0.00 0.00 -0.03 9 1 0.04 -0.07 0.03 0.38 0.03 -0.00 0.01 -0.01 -0.02 10 1 0.04 -0.07 -0.03 0.38 0.03 0.00 -0.01 0.01 -0.02 10 11 12 A A A Frequencies -- 1000.5658 1028.4459 1028.9459 Red. masses -- 5.0336 1.7592 2.7953 Frc consts -- 2.9691 1.0963 1.7437 IR Inten -- 56.2838 0.1035 49.3572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.46 -0.00 -0.00 0.00 0.18 -0.05 -0.01 -0.00 2 6 -0.02 -0.13 0.00 -0.00 0.00 -0.17 -0.02 0.33 0.00 3 6 -0.00 -0.31 -0.00 0.00 -0.00 0.02 0.12 -0.09 -0.00 4 6 -0.05 -0.12 0.00 -0.00 -0.00 -0.06 -0.02 -0.15 0.00 5 8 0.13 -0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.00 6 1 -0.26 0.16 -0.00 -0.00 0.00 0.01 -0.27 0.08 0.00 7 1 -0.13 -0.32 -0.00 0.00 -0.00 0.33 0.87 -0.08 -0.00 8 8 -0.01 0.03 -0.00 -0.00 -0.00 0.03 -0.04 -0.06 -0.00 9 1 -0.08 0.46 -0.01 -0.31 -0.53 -0.20 -0.02 0.02 0.02 10 1 -0.08 0.46 0.01 0.31 0.53 -0.20 -0.02 0.02 -0.02 13 14 15 A A A Frequencies -- 1096.6732 1175.4089 1219.0021 Red. masses -- 1.2183 1.4620 1.6917 Frc consts -- 0.8633 1.1901 1.4811 IR Inten -- 0.6415 24.2556 17.7728 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.14 -0.02 -0.00 0.14 -0.00 -0.00 2 6 -0.00 -0.00 0.05 -0.00 0.06 -0.00 -0.01 0.09 -0.00 3 6 0.00 -0.00 0.01 0.08 -0.09 -0.00 0.09 -0.12 -0.00 4 6 0.00 0.00 -0.11 -0.02 0.04 0.00 0.03 0.03 0.00 5 8 -0.00 0.00 0.01 -0.01 0.02 -0.00 -0.07 0.04 -0.00 6 1 0.00 -0.00 0.00 0.44 -0.17 0.00 0.51 -0.21 0.00 7 1 -0.00 -0.00 0.06 -0.36 -0.11 -0.00 -0.44 -0.14 -0.00 8 8 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.06 -0.01 0.00 9 1 0.66 -0.22 -0.09 0.54 0.03 0.04 -0.46 -0.02 -0.01 10 1 -0.66 0.22 -0.09 0.54 0.03 -0.04 -0.46 -0.02 0.01 16 17 18 A A A Frequencies -- 1245.1687 1403.4637 1500.9221 Red. masses -- 2.0446 3.3152 1.1430 Frc consts -- 1.8677 3.8473 1.5170 IR Inten -- 1.2677 362.4922 1.9641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 0.07 -0.08 0.00 0.02 -0.10 -0.00 2 6 -0.00 -0.01 0.00 -0.01 0.08 0.00 -0.00 0.00 -0.00 3 6 0.22 0.08 0.00 0.07 -0.10 0.00 -0.02 -0.02 0.00 4 6 0.12 -0.07 -0.00 -0.25 0.26 -0.00 -0.00 0.04 -0.00 5 8 -0.09 -0.05 0.00 0.16 -0.09 0.00 0.00 -0.01 0.00 6 1 -0.69 0.20 -0.00 -0.69 0.29 -0.00 -0.08 0.03 -0.00 7 1 -0.61 0.07 -0.00 -0.34 -0.12 0.00 -0.00 -0.02 0.00 8 8 -0.06 0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 9 1 0.03 0.05 0.02 -0.03 -0.22 -0.09 -0.04 0.55 0.43 10 1 0.03 0.05 -0.02 -0.03 -0.22 0.09 -0.04 0.55 -0.43 19 20 21 A A A Frequencies -- 1698.0544 1879.6952 3055.2208 Red. masses -- 5.8769 11.9535 1.0559 Frc consts -- 9.9840 24.8839 5.8073 IR Inten -- 313.1752 289.5746 20.9476 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 -0.02 0.00 0.00 -0.00 0.07 -0.00 2 6 0.10 0.06 -0.00 0.79 -0.05 -0.00 -0.00 0.00 -0.00 3 6 -0.25 -0.24 -0.00 -0.03 0.07 0.00 -0.00 -0.00 -0.00 4 6 0.43 0.31 -0.00 -0.18 -0.07 -0.00 0.00 -0.00 0.00 5 8 -0.10 -0.05 0.00 0.05 0.01 0.00 -0.00 0.00 -0.00 6 1 -0.55 0.15 -0.00 0.11 -0.01 -0.00 -0.00 -0.00 0.00 7 1 0.22 -0.32 -0.00 0.15 0.15 0.00 0.00 -0.01 -0.00 8 8 -0.07 -0.01 0.00 -0.49 0.01 0.00 0.00 0.00 -0.00 9 1 0.12 -0.14 -0.10 0.06 0.09 0.08 -0.00 -0.39 0.59 10 1 0.12 -0.14 0.10 0.06 0.09 -0.08 -0.00 -0.39 -0.59 22 23 24 A A A Frequencies -- 3105.2422 3261.4881 3748.8591 Red. masses -- 1.1079 1.1016 1.0665 Frc consts -- 6.2944 6.9039 8.8309 IR Inten -- 18.7023 1.2677 94.5135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.10 0.00 0.00 0.00 0.00 0.00 -0.00 2 6 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 -0.09 -0.00 0.00 0.00 0.00 4 6 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.00 0.00 5 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.06 0.00 6 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.39 0.92 -0.00 7 1 -0.00 0.00 0.00 -0.02 1.00 0.00 -0.00 -0.00 0.00 8 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 9 1 -0.00 -0.41 0.57 -0.00 -0.01 0.00 -0.00 -0.00 0.00 10 1 0.00 0.41 0.57 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 84.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 148.113099 712.200051 848.726404 X 0.999927 0.012103 -0.000013 Y -0.012103 0.999927 -0.000012 Z 0.000013 0.000012 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.58478 0.12161 0.10205 Rotational constants (GHZ): 12.18489 2.53404 2.12641 Zero-point vibrational energy 192452.2 (Joules/Mol) 45.99717 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 209.15 493.25 618.57 729.48 734.51 (Kelvin) 833.67 899.63 1067.94 1216.83 1439.59 1479.70 1480.42 1577.87 1691.15 1753.87 1791.52 2019.27 2159.49 2443.12 2704.46 4395.78 4467.75 4692.55 5393.77 Zero-point correction= 0.073301 (Hartree/Particle) Thermal correction to Energy= 0.078544 Thermal correction to Enthalpy= 0.079488 Thermal correction to Gibbs Free Energy= 0.044773 Sum of electronic and zero-point Energies= -305.144501 Sum of electronic and thermal Energies= -305.139258 Sum of electronic and thermal Enthalpies= -305.138314 Sum of electronic and thermal Free Energies= -305.173029 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 49.287 18.889 73.064 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.199 Rotational 0.889 2.981 25.996 Vibrational 47.509 12.927 7.869 Vibration 1 0.617 1.908 2.732 Vibration 2 0.722 1.590 1.199 Vibration 3 0.791 1.405 0.859 Vibration 4 0.862 1.234 0.641 Vibration 5 0.866 1.227 0.632 Vibration 6 0.936 1.076 0.486 Q Log10(Q) Ln(Q) Total Bot 0.254611D-20 -20.594123 -47.419721 Total V=0 0.132447D+14 13.122042 30.214618 Vib (Bot) 0.785259D-33 -33.104987 -76.227050 Vib (Bot) 1 0.139673D+01 0.145111 0.334130 Vib (Bot) 2 0.540663D+00 -0.267074 -0.614960 Vib (Bot) 3 0.405300D+00 -0.392223 -0.903127 Vib (Bot) 4 0.322134D+00 -0.491963 -1.132786 Vib (Bot) 5 0.318926D+00 -0.496310 -1.142796 Vib (Bot) 6 0.263137D+00 -0.579818 -1.335081 Vib (V=0) 0.408487D+01 0.611178 1.407289 Vib (V=0) 1 0.198352D+01 0.297437 0.684875 Vib (V=0) 2 0.123642D+01 0.092166 0.212221 Vib (V=0) 3 0.114364D+01 0.058288 0.134213 Vib (V=0) 4 0.109479D+01 0.039329 0.090559 Vib (V=0) 5 0.109305D+01 0.038642 0.088976 Vib (V=0) 6 0.106501D+01 0.027355 0.062988 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.302717D+08 7.481037 17.225723 Rotational 0.107109D+06 5.029827 11.581605 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018315 -0.000005662 0.000000983 2 6 0.000037985 -0.000005794 0.000008030 3 6 0.000000516 0.000006897 0.000008458 4 6 0.000050149 0.000001024 -0.000049477 5 8 -0.000037632 -0.000018811 0.000029380 6 1 0.000002729 0.000015545 0.000003893 7 1 -0.000004338 0.000002243 -0.000001111 8 8 -0.000027902 0.000001715 0.000007177 9 1 -0.000001698 0.000008287 -0.000002717 10 1 -0.000001494 -0.000005444 -0.000004616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050149 RMS 0.000019044 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047992 RMS 0.000009735 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 --- 0.00628 0.00876 0.01085 0.01626 0.02267 Eigenvalues --- 0.04977 0.05764 0.06265 0.06572 0.08671 Eigenvalues --- 0.14167 0.14899 0.17363 0.19517 0.19914 Eigenvalues --- 0.27661 0.28282 0.33312 0.34252 0.37509 Eigenvalues --- 0.44735 0.50707 0.52549 0.88062 Angle between quadratic step and forces= 68.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023819 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98387 0.00001 0.00000 0.00003 0.00003 2.98390 R2 2.87104 0.00001 0.00000 0.00006 0.00006 2.87110 R3 2.07291 -0.00000 0.00000 -0.00002 -0.00002 2.07289 R4 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 R5 2.77779 -0.00000 0.00000 -0.00004 -0.00004 2.77775 R6 2.28313 0.00003 0.00000 0.00003 0.00003 2.28316 R7 2.56975 0.00001 0.00000 0.00004 0.00004 2.56979 R8 2.04600 -0.00000 0.00000 -0.00001 -0.00001 2.04599 R9 2.52273 -0.00005 0.00000 -0.00012 -0.00012 2.52262 R10 1.83360 -0.00000 0.00000 -0.00001 -0.00001 1.83359 A1 1.41793 -0.00000 0.00000 -0.00000 -0.00000 1.41792 A2 2.01263 0.00000 0.00000 0.00006 0.00006 2.01268 A3 2.01266 0.00000 0.00000 0.00003 0.00003 2.01268 A4 2.03270 0.00000 0.00000 0.00002 0.00002 2.03272 A5 2.03272 0.00000 0.00000 0.00000 0.00000 2.03272 A6 1.91537 -0.00001 0.00000 -0.00008 -0.00008 1.91529 A7 1.57885 0.00000 0.00000 0.00001 0.00001 1.57886 A8 2.30943 -0.00002 0.00000 -0.00009 -0.00009 2.30934 A9 2.39490 0.00001 0.00000 0.00008 0.00008 2.39499 A10 1.58604 0.00000 0.00000 0.00003 0.00003 1.58606 A11 2.35245 -0.00000 0.00000 -0.00004 -0.00004 2.35241 A12 2.34470 0.00000 0.00000 0.00001 0.00001 2.34471 A13 1.70037 -0.00000 0.00000 -0.00003 -0.00003 1.70034 A14 2.28898 0.00001 0.00000 0.00006 0.00006 2.28904 A15 2.29383 -0.00000 0.00000 -0.00003 -0.00003 2.29380 A16 1.91303 0.00000 0.00000 0.00005 0.00005 1.91308 D1 -0.00004 0.00000 0.00000 0.00004 0.00004 -0.00000 D2 3.14157 -0.00000 0.00000 0.00002 0.00002 3.14159 D3 2.01075 0.00000 0.00000 0.00006 0.00006 2.01082 D4 -1.13082 0.00000 0.00000 0.00004 0.00004 -1.13078 D5 -2.01085 0.00000 0.00000 0.00004 0.00004 -2.01082 D6 1.13076 -0.00000 0.00000 0.00002 0.00002 1.13078 D7 0.00004 -0.00000 0.00000 -0.00004 -0.00004 0.00000 D8 -3.14137 -0.00000 0.00000 -0.00022 -0.00022 -3.14159 D9 -1.98947 -0.00000 0.00000 -0.00011 -0.00011 -1.98957 D10 1.15230 -0.00000 0.00000 -0.00028 -0.00028 1.15202 D11 1.98959 0.00000 0.00000 -0.00001 -0.00001 1.98957 D12 -1.15183 0.00000 0.00000 -0.00019 -0.00019 -1.15202 D13 0.00004 -0.00000 0.00000 -0.00004 -0.00004 0.00000 D14 -3.14157 -0.00000 0.00000 -0.00002 -0.00002 3.14159 D15 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00005 0.00000 0.00000 0.00005 0.00005 -0.00000 D18 3.14137 0.00000 0.00000 0.00022 0.00022 3.14159 D19 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D20 -0.00020 0.00000 0.00000 0.00020 0.00020 -0.00000 D21 -0.00151 0.00001 0.00000 0.00151 0.00151 0.00000 D22 3.14032 0.00001 0.00000 0.00128 0.00128 -3.14159 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001231 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-2.560812D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.579 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5193 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0969 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0969 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4699 -DE/DX = 0.0 ! ! R6 R(2,8) 1.2082 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3599 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0827 -DE/DX = 0.0 ! ! R9 R(4,5) 1.335 -DE/DX = 0.0 ! ! R10 R(5,6) 0.9703 -DE/DX = 0.0 ! ! A1 A(2,1,4) 81.2412 -DE/DX = 0.0 ! ! A2 A(2,1,9) 115.315 -DE/DX = 0.0 ! ! A3 A(2,1,10) 115.3168 -DE/DX = 0.0 ! ! A4 A(4,1,9) 116.4653 -DE/DX = 0.0 ! ! A5 A(4,1,10) 116.4663 -DE/DX = 0.0 ! ! A6 A(9,1,10) 109.7424 -DE/DX = 0.0 ! ! A7 A(1,2,3) 90.4615 -DE/DX = 0.0 ! ! A8 A(1,2,8) 132.3207 -DE/DX = 0.0 ! ! A9 A(3,2,8) 137.2178 -DE/DX = 0.0 ! ! A10 A(2,3,4) 90.8732 -DE/DX = 0.0 ! ! A11 A(2,3,7) 134.7855 -DE/DX = 0.0 ! ! A12 A(4,3,7) 134.3413 -DE/DX = 0.0 ! ! A13 A(1,4,3) 97.4241 -DE/DX = 0.0 ! ! A14 A(1,4,5) 131.149 -DE/DX = 0.0 ! ! A15 A(3,4,5) 131.4269 -DE/DX = 0.0 ! ! A16 A(4,5,6) 109.6086 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0022 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 179.9988 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 115.2076 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) -64.7913 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) -115.2133 -DE/DX = 0.0 ! ! D6 D(10,1,2,8) 64.7878 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0025 -DE/DX = 0.0 ! ! D8 D(2,1,4,5) -179.9874 -DE/DX = 0.0 ! ! D9 D(9,1,4,3) -113.9881 -DE/DX = 0.0 ! ! D10 D(9,1,4,5) 66.0221 -DE/DX = 0.0 ! ! D11 D(10,1,4,3) 113.995 -DE/DX = 0.0 ! ! D12 D(10,1,4,5) -65.9949 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0025 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) 180.0011 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) -179.9987 -DE/DX = 0.0 ! ! D16 D(8,2,3,7) -0.0001 -DE/DX = 0.0 ! ! D17 D(2,3,4,1) -0.0026 -DE/DX = 0.0 ! ! D18 D(2,3,4,5) 179.9872 -DE/DX = 0.0 ! ! D19 D(7,3,4,1) 179.9988 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) -0.0114 -DE/DX = 0.0 ! ! D21 D(1,4,5,6) -0.0866 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) -180.0731 -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 0.176580D+01 0.448821D+01 0.149710D+02 x 0.747792D+00 0.190070D+01 0.634004D+01 y -0.306902D-01 -0.780066D-01 -0.260202D+00 z -0.159934D+01 -0.406513D+01 -0.135598D+02 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 0.444914D+02 0.659294D+01 0.733564D+01 aniso 0.329796D+02 0.488708D+01 0.543761D+01 xx 0.512796D+02 0.759886D+01 0.845487D+01 yx -0.363579D+00 -0.538768D-01 -0.599461D-01 yy 0.245134D+02 0.363252D+01 0.404172D+01 zx -0.724868D+01 -0.107414D+01 -0.119515D+01 zy 0.540881D+00 0.801503D-01 0.891792D-01 zz 0.576811D+02 0.854746D+01 0.951033D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00410741 0.03037558 0.03180257 6 1.21537616 0.03985005 -2.69148066 6 3.75957886 0.05658083 -1.57664534 6 2.76425587 0.04867115 0.79251258 8 3.86159369 0.05459368 3.06407584 1 2.57398534 0.04757362 4.36948796 1 5.66247535 0.06983031 -2.32825293 8 0.30295190 0.03463836 -4.78435839 1 -1.10619623 1.71813759 0.51534137 1 -1.08339462 -1.67247447 0.51381191 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.176580D+01 0.448821D+01 0.149710D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.176580D+01 0.448821D+01 0.149710D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.444914D+02 0.659294D+01 0.733564D+01 aniso 0.329796D+02 0.488708D+01 0.543761D+01 xx 0.468648D+02 0.694465D+01 0.772697D+01 yx 0.148538D+00 0.220111D-01 0.244906D-01 yy 0.245032D+02 0.363100D+01 0.404003D+01 zx 0.219323D+01 0.325003D+00 0.361614D+00 zy -0.103804D-02 -0.153822D-03 -0.171150D-03 zz 0.621061D+02 0.920318D+01 0.102399D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-1-0\Freq\RB3LYP\6-31G(d)\C4H4O2\AVANAARTSEN\22-Apr-20 19\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C4H4O2\\0,1\C,0.0050958602,-0.0163724063,-0.0158838944\C,-0.0206 16215,0.0061539088,1.5627439316\C,1.4488197215,-0.0077518666,1.5987182 607\C,1.502626984,-0.0273909746,0.2400694702\O,2.5377115212,-0.0491740 405,-0.6027109372\H,2.2130165966,-0.0600976312,-1.5170050182\H,2.19256 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9,-0.00000803,-0.00000052,-0.00000690,-0.00000846,-0.00005015,-0.00000 102,0.00004948,0.00003763,0.00001881,-0.00002938,-0.00000273,-0.000015 55,-0.00000389,0.00000434,-0.00000224,0.00000111,0.00002790,-0.0000017 2,-0.00000718,0.00000170,-0.00000829,0.00000272,0.00000149,0.00000544, 0.00000462\\\@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 3 minutes 31.8 seconds. Elapsed time: 0 days 0 hours 3 minutes 31.9 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 22 21:28:32 2019.