Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/483225/Gau-20344.inp" -scrdir="/scratch/webmo-13362/483225/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 20345. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 29-Apr-2020 ****************************************** -------------------------------------------- #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; ------ C4H8O2 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 O 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 H 2 B9 1 A8 3 D7 0 H 2 B10 1 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.5 B5 1.05 B6 1.275 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 A1 109.47122 A2 109.47122 A3 120. A4 120. A5 120. A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 D1 180. D2 180. D3 180. D4 0. D5 -60. D6 60. D7 120. D8 -120. D9 180. D10 -60. D11 60. 9 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,12) 1.09 estimate D2E/DX2 ! ! R3 R(1,13) 1.09 estimate D2E/DX2 ! ! R4 R(1,14) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,10) 1.09 estimate D2E/DX2 ! ! R7 R(2,11) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,8) 1.09 estimate D2E/DX2 ! ! R10 R(3,9) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.5 estimate D2E/DX2 ! ! R12 R(4,7) 1.275 estimate D2E/DX2 ! ! R13 R(5,6) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(12,1,13) 109.4712 estimate D2E/DX2 ! ! A5 A(12,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(13,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,10) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,11) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,10) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,11) 109.4712 estimate D2E/DX2 ! ! A12 A(10,2,11) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,9) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,8) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,3,9) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A20 A(3,4,7) 120.0 estimate D2E/DX2 ! ! A21 A(5,4,7) 120.0 estimate D2E/DX2 ! ! A22 A(4,5,6) 120.0 estimate D2E/DX2 ! ! D1 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(12,1,2,10) -60.0 estimate D2E/DX2 ! ! D3 D(12,1,2,11) 60.0 estimate D2E/DX2 ! ! D4 D(13,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(13,1,2,10) 60.0 estimate D2E/DX2 ! ! D6 D(13,1,2,11) -180.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(14,1,2,10) 180.0 estimate D2E/DX2 ! ! D9 D(14,1,2,11) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,8) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 60.0 estimate D2E/DX2 ! ! D13 D(10,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(10,2,3,8) 180.0 estimate D2E/DX2 ! ! D15 D(10,2,3,9) -60.0 estimate D2E/DX2 ! ! D16 D(11,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(11,2,3,8) 60.0 estimate D2E/DX2 ! ! D18 D(11,2,3,9) 180.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,7) 0.0 estimate D2E/DX2 ! ! D21 D(8,3,4,5) 60.0 estimate D2E/DX2 ! ! D22 D(8,3,4,7) -120.0 estimate D2E/DX2 ! ! D23 D(9,3,4,5) -60.0 estimate D2E/DX2 ! ! D24 D(9,3,4,7) 120.0 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D26 D(7,4,5,6) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 71 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 1.451926 0.000000 3.593333 5 8 0 2.750964 0.000000 4.343333 6 1 0 2.750964 0.000000 5.393333 7 8 0 0.347744 0.000000 4.230833 8 1 0 1.965757 -0.889981 1.690000 9 1 0 1.965757 0.889981 1.690000 10 1 0 -0.513831 0.889981 1.903333 11 1 0 -0.513831 -0.889981 1.903333 12 1 0 -1.027662 0.000000 -0.363333 13 1 0 0.513831 0.889981 -0.363333 14 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.875582 2.514809 1.540000 0.000000 5 O 5.141240 3.927656 2.632793 1.500000 0.000000 6 H 6.054407 4.734552 3.583727 2.219797 1.050000 7 O 4.245100 2.713210 2.441460 1.275000 2.405852 8 H 2.740870 2.163046 1.090000 2.163046 2.906681 9 H 2.740870 2.163046 1.090000 2.163046 2.906681 10 H 2.163046 1.090000 2.163046 2.740870 4.171876 11 H 2.163046 1.090000 2.163046 2.740870 4.171876 12 H 1.090000 2.163046 3.462461 4.669429 6.035787 13 H 1.090000 2.163046 2.740870 4.162607 5.286733 14 H 1.090000 2.163046 2.740870 4.162607 5.286733 6 7 8 9 10 6 H 0.000000 7 O 2.669621 0.000000 8 H 3.888868 3.140998 0.000000 9 H 3.888868 3.140998 1.779963 0.000000 10 H 4.861178 2.636595 3.059760 2.488748 0.000000 11 H 4.861178 2.636595 2.488748 3.059760 1.779963 12 H 6.886017 4.795634 3.737486 3.737486 2.488748 13 H 6.239875 4.682523 3.080996 2.514809 2.488748 14 H 6.239875 4.682523 2.514809 3.080996 3.059760 11 12 13 14 11 H 0.000000 12 H 2.488748 0.000000 13 H 3.059760 1.779963 0.000000 14 H 2.488748 1.779963 1.779963 0.000000 Stoichiometry C4H8O2 Framework group CS[SG(C4H2O2),X(H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667662 2.671489 0.000000 2 6 0 0.221458 1.414084 0.000000 3 6 0 -0.667662 0.156679 -0.000000 4 6 0 0.221458 -1.100725 -0.000000 5 8 0 -0.406190 -2.463098 -0.000000 6 1 0 0.200028 -3.320419 -0.000000 7 8 0 1.491080 -0.983742 0.000000 8 1 0 -1.296973 0.156679 0.889981 9 1 0 -1.296973 0.156679 -0.889981 10 1 0 0.850770 1.414084 -0.889981 11 1 0 0.850770 1.414084 0.889981 12 1 0 -0.038350 3.561470 0.000000 13 1 0 -1.296973 2.671489 -0.889981 14 1 0 -1.296973 2.671489 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7623625 1.7508967 1.5008121 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 231.7341169309 Hartrees. NAtoms= 14 NActive= 14 NUniq= 11 SFac= 1.62D+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= 106 RedAO= T EigKep= 3.40D-03 NBF= 76 30 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 76 30 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=24448623. 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) = -307.672881003 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0111 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18354 -19.14563 -10.33668 -10.21534 -10.18869 Alpha occ. eigenvalues -- -10.17911 -1.03762 -0.97335 -0.80245 -0.71592 Alpha occ. eigenvalues -- -0.61531 -0.56869 -0.49045 -0.48718 -0.45128 Alpha occ. eigenvalues -- -0.42043 -0.41964 -0.37368 -0.36848 -0.35141 Alpha occ. eigenvalues -- -0.34781 -0.34609 -0.30117 -0.26788 Alpha virt. eigenvalues -- -0.01674 0.03837 0.08422 0.13064 0.13654 Alpha virt. eigenvalues -- 0.15069 0.16384 0.17874 0.18799 0.19779 Alpha virt. eigenvalues -- 0.20421 0.24011 0.29218 0.33587 0.51430 Alpha virt. eigenvalues -- 0.53402 0.53832 0.54132 0.54823 0.59795 Alpha virt. eigenvalues -- 0.63471 0.64461 0.65686 0.68632 0.77137 Alpha virt. eigenvalues -- 0.78916 0.80878 0.83800 0.86207 0.88262 Alpha virt. eigenvalues -- 0.88746 0.90541 0.91730 0.94171 0.94506 Alpha virt. eigenvalues -- 0.94581 0.97311 0.98801 1.06115 1.09174 Alpha virt. eigenvalues -- 1.14574 1.25773 1.36847 1.38725 1.41336 Alpha virt. eigenvalues -- 1.43095 1.54183 1.60074 1.63902 1.72477 Alpha virt. eigenvalues -- 1.73608 1.75966 1.77211 1.84632 1.87275 Alpha virt. eigenvalues -- 1.89886 1.92455 1.94726 1.96139 2.00919 Alpha virt. eigenvalues -- 2.03370 2.07075 2.17373 2.22670 2.28528 Alpha virt. eigenvalues -- 2.32904 2.32980 2.36999 2.40840 2.53578 Alpha virt. eigenvalues -- 2.53866 2.57809 2.66375 2.79817 2.91266 Alpha virt. eigenvalues -- 2.97037 3.75487 3.93288 4.10914 4.22991 Alpha virt. eigenvalues -- 4.35965 4.53382 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.098760 0.346821 -0.047147 0.004846 -0.000010 0.000001 2 C 0.346821 4.959777 0.362979 -0.035914 0.001699 -0.000128 3 C -0.047147 0.362979 5.213639 0.319214 -0.058554 0.004248 4 C 0.004846 -0.035914 0.319214 4.433007 0.230805 -0.000615 5 O -0.000010 0.001699 -0.058554 0.230805 8.316081 0.204675 6 H 0.000001 -0.000128 0.004248 -0.000615 0.204675 0.379089 7 O 0.000883 0.003508 -0.082371 0.509326 -0.062844 0.004681 8 H -0.002560 -0.035981 0.357839 -0.022690 0.001607 -0.000131 9 H -0.002560 -0.035981 0.357839 -0.022690 0.001607 -0.000131 10 H -0.039043 0.386504 -0.038652 -0.002468 0.000035 0.000000 11 H -0.039043 0.386504 -0.038652 -0.002468 0.000035 0.000000 12 H 0.376764 -0.029246 0.004344 -0.000111 0.000000 -0.000000 13 H 0.375961 -0.034195 -0.005596 0.000003 -0.000000 0.000000 14 H 0.375961 -0.034195 -0.005596 0.000003 -0.000000 0.000000 7 8 9 10 11 12 1 C 0.000883 -0.002560 -0.002560 -0.039043 -0.039043 0.376764 2 C 0.003508 -0.035981 -0.035981 0.386504 0.386504 -0.029246 3 C -0.082371 0.357839 0.357839 -0.038652 -0.038652 0.004344 4 C 0.509326 -0.022690 -0.022690 -0.002468 -0.002468 -0.000111 5 O -0.062844 0.001607 0.001607 0.000035 0.000035 0.000000 6 H 0.004681 -0.000131 -0.000131 0.000000 0.000000 -0.000000 7 O 8.066010 0.000991 0.000991 0.003586 0.003586 -0.000001 8 H 0.000991 0.541553 -0.026644 0.005068 -0.004491 -0.000046 9 H 0.000991 -0.026644 0.541553 -0.004491 0.005068 -0.000046 10 H 0.003586 0.005068 -0.004491 0.562031 -0.030127 -0.002644 11 H 0.003586 -0.004491 0.005068 -0.030127 0.562031 -0.002644 12 H -0.000001 -0.000046 -0.000046 -0.002644 -0.002644 0.557677 13 H -0.000006 -0.000348 0.005067 -0.004143 0.005031 -0.028423 14 H -0.000006 0.005067 -0.000348 0.005031 -0.004143 -0.028423 13 14 1 C 0.375961 0.375961 2 C -0.034195 -0.034195 3 C -0.005596 -0.005596 4 C 0.000003 0.000003 5 O -0.000000 -0.000000 6 H 0.000000 0.000000 7 O -0.000006 -0.000006 8 H -0.000348 0.005067 9 H 0.005067 -0.000348 10 H -0.004143 0.005031 11 H 0.005031 -0.004143 12 H -0.028423 -0.028423 13 H 0.574110 -0.031348 14 H -0.031348 0.574110 Mulliken charges: 1 1 C -0.449633 2 C -0.242151 3 C -0.343535 4 C 0.589752 5 O -0.635137 6 H 0.408310 7 O -0.448333 8 H 0.180765 9 H 0.180765 10 H 0.159312 11 H 0.159312 12 H 0.152798 13 H 0.143887 14 H 0.143887 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009060 2 C 0.076473 3 C 0.017995 4 C 0.589752 5 O -0.226826 7 O -0.448333 Electronic spatial extent (au): = 789.0629 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3832 Y= 0.2367 Z= 0.0000 Tot= 1.4033 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.2090 YY= -30.8065 ZZ= -35.5854 XY= -1.1849 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3420 YY= 5.0605 ZZ= 0.2815 XY= -1.1849 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.7327 YYY= -46.3240 ZZZ= -0.0000 XYY= 12.5862 XXY= 1.2676 XXZ= 0.0000 XZZ= 0.7001 YZZ= -3.5651 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -189.7722 YYYY= -617.0165 ZZZZ= -52.1543 XXXY= 54.5646 XXXZ= 0.0000 YYYX= 27.3932 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -166.5217 XXZZ= -35.7949 YYZZ= -136.3586 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 14.7714 N-N= 2.317341169309D+02 E-N=-1.181686124331D+03 KE= 3.043052497596D+02 Symmetry A' KE= 2.900984918513D+02 Symmetry A" KE= 1.420675790833D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001504096 0.000000000 0.013989340 2 6 0.009602141 -0.000000000 -0.011238931 3 6 -0.001616396 0.000000000 0.022987817 4 6 -0.045612595 0.000000000 0.095200641 5 8 -0.031956146 -0.000000000 -0.011467680 6 1 -0.024360508 0.000000000 -0.058624374 7 8 0.086692392 -0.000000000 -0.041528381 8 1 0.007140842 -0.000889098 -0.000608605 9 1 0.007140842 0.000889098 -0.000608605 10 1 -0.002994510 -0.000765020 0.003844422 11 1 -0.002994510 0.000765020 0.003844422 12 1 -0.001535504 -0.000000000 -0.004442322 13 1 0.000999024 0.001947029 -0.005673872 14 1 0.000999024 -0.001947029 -0.005673872 ------------------------------------------------------------------- Cartesian Forces: Max 0.095200641 RMS 0.025243273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095841827 RMS 0.020122632 Search for a local minimum. Step number 1 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00270 0.00369 Eigenvalues --- 0.03840 0.04356 0.04896 0.05410 0.05720 Eigenvalues --- 0.05720 0.07655 0.08669 0.11701 0.12376 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21948 Eigenvalues --- 0.21983 0.25000 0.25000 0.28519 0.28519 Eigenvalues --- 0.28519 0.32377 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.39877 Eigenvalues --- 0.74643 RFO step: Lambda=-5.75831147D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.752 Iteration 1 RMS(Cart)= 0.07067233 RMS(Int)= 0.00232993 Iteration 2 RMS(Cart)= 0.00230825 RMS(Int)= 0.00010679 Iteration 3 RMS(Cart)= 0.00001231 RMS(Int)= 0.00010657 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010657 ClnCor: largest displacement from symmetrization is 4.44D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00180 0.00000 0.00395 0.00395 2.91413 R2 2.05980 0.00293 0.00000 0.00543 0.00543 2.06523 R3 2.05980 0.00395 0.00000 0.00732 0.00732 2.06713 R4 2.05980 0.00395 0.00000 0.00732 0.00732 2.06713 R5 2.91018 -0.00064 0.00000 -0.00141 -0.00141 2.90877 R6 2.05980 0.00207 0.00000 0.00383 0.00383 2.06364 R7 2.05980 0.00207 0.00000 0.00383 0.00383 2.06364 R8 2.91018 -0.01642 0.00000 -0.03602 -0.03602 2.87416 R9 2.05980 0.00430 0.00000 0.00796 0.00796 2.06776 R10 2.05980 0.00430 0.00000 0.00796 0.00796 2.06776 R11 2.83459 -0.08382 0.00000 -0.16527 -0.16527 2.66932 R12 2.40940 -0.09584 0.00000 -0.08963 -0.08963 2.31977 R13 1.98421 -0.05862 0.00000 -0.09660 -0.09660 1.88762 A1 1.91063 0.00328 0.00000 0.01096 0.01086 1.92150 A2 1.91063 0.00501 0.00000 0.01751 0.01737 1.92801 A3 1.91063 0.00501 0.00000 0.01751 0.01737 1.92801 A4 1.91063 -0.00430 0.00000 -0.01522 -0.01531 1.89533 A5 1.91063 -0.00430 0.00000 -0.01522 -0.01531 1.89533 A6 1.91063 -0.00471 0.00000 -0.01555 -0.01572 1.89491 A7 1.91063 0.00376 0.00000 0.01361 0.01356 1.92419 A8 1.91063 0.00028 0.00000 0.00494 0.00494 1.91557 A9 1.91063 0.00028 0.00000 0.00494 0.00494 1.91557 A10 1.91063 -0.00130 0.00000 -0.00391 -0.00400 1.90663 A11 1.91063 -0.00130 0.00000 -0.00391 -0.00400 1.90663 A12 1.91063 -0.00173 0.00000 -0.01566 -0.01569 1.89494 A13 1.91063 0.00848 0.00000 0.02708 0.02698 1.93761 A14 1.91063 0.00098 0.00000 0.01084 0.01091 1.92154 A15 1.91063 0.00098 0.00000 0.01084 0.01091 1.92154 A16 1.91063 -0.00418 0.00000 -0.01461 -0.01495 1.89568 A17 1.91063 -0.00418 0.00000 -0.01461 -0.01495 1.89568 A18 1.91063 -0.00207 0.00000 -0.01953 -0.01980 1.89083 A19 2.09440 -0.03520 0.00000 -0.08605 -0.08605 2.00834 A20 2.09440 0.02649 0.00000 0.06477 0.06477 2.15916 A21 2.09440 0.00871 0.00000 0.02129 0.02129 2.11568 A22 2.09440 -0.04834 0.00000 -0.16705 -0.16705 1.92735 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04720 0.00088 0.00000 0.00657 0.00659 -1.04060 D3 1.04720 -0.00088 0.00000 -0.00657 -0.00659 1.04060 D4 -1.04720 -0.00018 0.00000 -0.00120 -0.00123 -1.04842 D5 1.04720 0.00070 0.00000 0.00536 0.00537 1.05256 D6 3.14159 -0.00107 0.00000 -0.00777 -0.00782 3.13377 D7 1.04720 0.00018 0.00000 0.00120 0.00123 1.04842 D8 -3.14159 0.00107 0.00000 0.00777 0.00782 -3.13377 D9 -1.04720 -0.00070 0.00000 -0.00536 -0.00537 -1.05256 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.04720 0.00067 0.00000 0.00533 0.00542 -1.04178 D12 1.04720 -0.00067 0.00000 -0.00533 -0.00542 1.04178 D13 1.04720 -0.00185 0.00000 -0.01198 -0.01196 1.03524 D14 3.14159 -0.00118 0.00000 -0.00666 -0.00654 3.13505 D15 -1.04720 -0.00252 0.00000 -0.01731 -0.01738 -1.06458 D16 -1.04720 0.00185 0.00000 0.01198 0.01196 -1.03524 D17 1.04720 0.00252 0.00000 0.01731 0.01738 1.06458 D18 3.14159 0.00118 0.00000 0.00666 0.00654 -3.13505 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 1.04720 -0.00383 0.00000 -0.02091 -0.02069 1.02650 D22 -2.09440 -0.00383 0.00000 -0.02091 -0.02069 -2.11509 D23 -1.04720 0.00383 0.00000 0.02091 0.02069 -1.02650 D24 2.09440 0.00383 0.00000 0.02091 0.02069 2.11509 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.095842 0.000450 NO RMS Force 0.020123 0.000300 NO Maximum Displacement 0.339171 0.001800 NO RMS Displacement 0.070529 0.001200 NO Predicted change in Energy=-2.969579D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017999 -0.000000 0.010692 2 6 0 0.000784 0.000000 1.552687 3 6 0 1.438880 -0.000000 2.101493 4 6 0 1.442307 -0.000000 3.622428 5 8 0 2.723126 -0.000000 4.218064 6 1 0 2.644554 -0.000000 5.213852 7 8 0 0.422693 0.000000 4.306029 8 1 0 1.975048 -0.887123 1.751011 9 1 0 1.975048 0.887123 1.751011 10 1 0 -0.523044 0.886663 1.915948 11 1 0 -0.523044 -0.886663 1.915948 12 1 0 -1.004098 0.000000 -0.376203 13 1 0 0.533561 0.888153 -0.366063 14 1 0 0.533561 -0.888153 -0.366063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542091 0.000000 3 C 2.527914 1.539255 0.000000 4 C 3.882434 2.522265 1.520939 0.000000 5 O 5.001969 3.809905 2.475714 1.412543 0.000000 6 H 5.828521 4.515932 3.337728 1.994499 0.998883 7 O 4.314359 2.785480 2.427471 1.227567 2.302114 8 H 2.765092 2.173484 1.094212 2.138458 2.726345 9 H 2.765092 2.173484 1.094212 2.138458 2.726345 10 H 2.170000 1.092029 2.160959 2.749700 4.077196 11 H 2.170000 1.092029 2.160959 2.749700 4.077196 12 H 1.092872 2.174949 3.479528 4.687638 5.916036 13 H 1.093876 2.180428 2.774392 4.186012 5.157250 14 H 1.093876 2.180428 2.774392 4.186012 5.157250 6 7 8 9 10 6 H 0.000000 7 O 2.400168 0.000000 8 H 3.636825 3.118479 0.000000 9 H 3.636825 3.118479 1.774246 0.000000 10 H 4.657898 2.719021 3.068221 2.503531 0.000000 11 H 4.657898 2.719021 2.503531 3.068221 1.773326 12 H 6.675430 4.894796 3.766607 3.766607 2.504305 13 H 6.031629 4.757053 3.116326 2.561227 2.514755 14 H 6.031629 4.757053 2.561227 3.116326 3.077980 11 12 13 14 11 H 0.000000 12 H 2.504305 0.000000 13 H 3.077980 1.775757 0.000000 14 H 2.514755 1.775757 1.776307 0.000000 Stoichiometry C4H8O2 Framework group CS[SG(C4H2O2),X(H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.464034 1.204070 0.000000 2 6 0 1.427126 0.062639 0.000000 3 6 0 0.000000 0.639371 0.000000 4 6 0 -1.037698 -0.472582 0.000000 5 8 0 -2.381471 -0.037205 0.000000 6 1 0 -3.001665 -0.820229 0.000000 7 8 0 -0.755973 -1.667384 0.000000 8 1 0 -0.154266 1.261075 0.887123 9 1 0 -0.154266 1.261075 -0.887123 10 1 0 1.563653 -0.560028 -0.886663 11 1 0 1.563653 -0.560028 0.886663 12 1 0 3.476185 0.791856 0.000000 13 1 0 2.342746 1.830997 -0.888153 14 1 0 2.342746 1.830997 0.888153 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9158356 1.8007739 1.5416972 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 235.6284364497 Hartrees. NAtoms= 14 NActive= 14 NUniq= 11 SFac= 1.62D+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= 106 RedAO= T EigKep= 3.36D-03 NBF= 76 30 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 76 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/483225/Gau-20345.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.772816 0.000000 0.000000 0.634630 Ang= 78.79 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=24448623. 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) = -307.704598525 A.U. after 13 cycles NFock= 13 Conv=0.15D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002166700 -0.000000000 0.009558275 2 6 0.009798928 -0.000000000 -0.010195090 3 6 -0.005066341 0.000000000 0.010724045 4 6 -0.002740445 0.000000000 0.039455903 5 8 -0.022046447 -0.000000000 -0.007875685 6 1 -0.008467304 0.000000000 -0.023279687 7 8 0.026612159 -0.000000000 -0.014341381 8 1 0.004368641 0.000489448 -0.000697719 9 1 0.004368641 -0.000489448 -0.000697719 10 1 -0.002439364 -0.000632522 0.002438670 11 1 -0.002439364 0.000632522 0.002438670 12 1 -0.000569609 -0.000000000 -0.002512975 13 1 0.000393602 0.000674401 -0.002507653 14 1 0.000393602 -0.000674401 -0.002507653 ------------------------------------------------------------------- Cartesian Forces: Max 0.039455903 RMS 0.009953717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040804505 RMS 0.008173276 Search for a local minimum. Step number 2 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.17D-02 DEPred=-2.97D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1495D-01 Trust test= 1.07D+00 RLast= 3.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00269 0.00369 Eigenvalues --- 0.03729 0.04143 0.04841 0.05279 0.05538 Eigenvalues --- 0.05579 0.07814 0.08998 0.11824 0.12578 Eigenvalues --- 0.15974 0.16000 0.16000 0.16689 0.21770 Eigenvalues --- 0.21973 0.24138 0.25028 0.28258 0.28519 Eigenvalues --- 0.28675 0.29643 0.34795 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34821 0.39839 Eigenvalues --- 0.75599 RFO step: Lambda=-8.16074051D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.53559. Iteration 1 RMS(Cart)= 0.04016372 RMS(Int)= 0.00083874 Iteration 2 RMS(Cart)= 0.00110023 RMS(Int)= 0.00011534 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00011533 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011533 ClnCor: largest displacement from symmetrization is 8.39D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91413 -0.00205 0.00212 -0.01504 -0.01292 2.90121 R2 2.06523 0.00142 0.00291 0.00106 0.00397 2.06919 R3 2.06713 0.00160 0.00392 0.00000 0.00393 2.07105 R4 2.06713 0.00160 0.00392 0.00000 0.00393 2.07105 R5 2.90877 -0.00160 -0.00075 -0.00717 -0.00792 2.90085 R6 2.06364 0.00147 0.00205 0.00278 0.00484 2.06847 R7 2.06364 0.00147 0.00205 0.00278 0.00484 2.06847 R8 2.87416 -0.00606 -0.01929 0.00412 -0.01517 2.85899 R9 2.06776 0.00197 0.00426 0.00103 0.00529 2.07305 R10 2.06776 0.00197 0.00426 0.00103 0.00529 2.07305 R11 2.66932 -0.04080 -0.08852 -0.03130 -0.11982 2.54950 R12 2.31977 -0.03009 -0.04801 0.01134 -0.03667 2.28310 R13 1.88762 -0.02254 -0.05174 0.00270 -0.04903 1.83858 A1 1.92150 0.00218 0.00582 0.00805 0.01375 1.93525 A2 1.92801 0.00207 0.00930 -0.00258 0.00662 1.93462 A3 1.92801 0.00207 0.00930 -0.00258 0.00662 1.93462 A4 1.89533 -0.00219 -0.00820 -0.00043 -0.00873 1.88659 A5 1.89533 -0.00219 -0.00820 -0.00043 -0.00873 1.88659 A6 1.89491 -0.00215 -0.00842 -0.00210 -0.01062 1.88429 A7 1.92419 0.00364 0.00726 0.01666 0.02379 1.94798 A8 1.91557 -0.00027 0.00264 -0.00279 -0.00022 1.91535 A9 1.91557 -0.00027 0.00264 -0.00279 -0.00022 1.91535 A10 1.90663 -0.00102 -0.00214 -0.00021 -0.00251 1.90412 A11 1.90663 -0.00102 -0.00214 -0.00021 -0.00251 1.90412 A12 1.89494 -0.00113 -0.00841 -0.01106 -0.01952 1.87542 A13 1.93761 0.00448 0.01445 0.00786 0.02212 1.95973 A14 1.92154 0.00074 0.00584 0.00176 0.00763 1.92918 A15 1.92154 0.00074 0.00584 0.00176 0.00763 1.92918 A16 1.89568 -0.00217 -0.00801 0.00069 -0.00772 1.88796 A17 1.89568 -0.00217 -0.00801 0.00069 -0.00772 1.88796 A18 1.89083 -0.00184 -0.01060 -0.01330 -0.02413 1.86671 A19 2.00834 -0.01670 -0.04609 -0.01078 -0.05687 1.95147 A20 2.15916 0.01172 0.03469 0.00293 0.03762 2.19678 A21 2.11568 0.00498 0.01140 0.00785 0.01925 2.13493 A22 1.92735 -0.01939 -0.08947 0.02715 -0.06232 1.86503 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04060 0.00086 0.00353 0.00849 0.01206 -1.02854 D3 1.04060 -0.00086 -0.00353 -0.00849 -0.01206 1.02854 D4 -1.04842 -0.00000 -0.00066 0.00299 0.00233 -1.04609 D5 1.05256 0.00086 0.00287 0.01148 0.01439 1.06696 D6 3.13377 -0.00086 -0.00419 -0.00551 -0.00973 3.12404 D7 1.04842 0.00000 0.00066 -0.00299 -0.00233 1.04609 D8 -3.13377 0.00086 0.00419 0.00551 0.00973 -3.12404 D9 -1.05256 -0.00086 -0.00287 -0.01148 -0.01439 -1.06696 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.04178 0.00067 0.00290 0.00711 0.01014 -1.03164 D12 1.04178 -0.00067 -0.00290 -0.00711 -0.01014 1.03164 D13 1.03524 -0.00129 -0.00641 -0.00683 -0.01322 1.02202 D14 3.13505 -0.00061 -0.00350 0.00029 -0.00308 3.13197 D15 -1.06458 -0.00196 -0.00931 -0.01394 -0.02335 -1.08793 D16 -1.03524 0.00129 0.00641 0.00683 0.01322 -1.02202 D17 1.06458 0.00196 0.00931 0.01394 0.02335 1.08793 D18 -3.13505 0.00061 0.00350 -0.00029 0.00308 -3.13197 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 1.02650 -0.00231 -0.01108 -0.00755 -0.01843 1.00808 D22 -2.11509 -0.00231 -0.01108 -0.00755 -0.01843 -2.13352 D23 -1.02650 0.00231 0.01108 0.00755 0.01843 -1.00808 D24 2.11509 0.00231 0.01108 0.00755 0.01843 2.13352 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.040805 0.000450 NO RMS Force 0.008173 0.000300 NO Maximum Displacement 0.190614 0.001800 NO RMS Displacement 0.039886 0.001200 NO Predicted change in Energy=-6.782017D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024431 -0.000000 0.017380 2 6 0 0.009448 -0.000000 1.552558 3 6 0 1.431019 -0.000000 2.131831 4 6 0 1.434031 -0.000000 3.644740 5 8 0 2.687585 -0.000000 4.143516 6 1 0 2.605512 -0.000000 5.112983 7 8 0 0.456364 -0.000000 4.354547 8 1 0 1.986390 -0.881581 1.788593 9 1 0 1.986390 0.881581 1.788593 10 1 0 -0.525816 0.882464 1.917079 11 1 0 -0.525816 -0.882464 1.917079 12 1 0 -0.994762 -0.000000 -0.382877 13 1 0 0.541300 0.886430 -0.367594 14 1 0 0.541300 -0.886430 -0.367594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535252 0.000000 3 C 2.539566 1.535064 0.000000 4 C 3.891621 2.531139 1.512912 0.000000 5 O 4.910945 3.726323 2.371884 1.349138 0.000000 6 H 5.712018 4.406379 3.204169 1.878325 0.972935 7 O 4.358622 2.837406 2.427018 1.208163 2.241178 8 H 2.786336 2.177430 1.097012 2.127808 2.610463 9 H 2.786336 2.177430 1.097012 2.127808 2.610463 10 H 2.165727 1.094589 2.157328 2.757636 4.007706 11 H 2.165727 1.094589 2.157328 2.757636 4.007706 12 H 1.094971 2.180446 3.494019 4.703269 5.835059 13 H 1.095954 2.180736 2.797228 4.204944 5.073698 14 H 1.095954 2.180736 2.797228 4.204944 5.073698 6 7 8 9 10 6 H 0.000000 7 O 2.279048 0.000000 8 H 3.494577 3.114849 0.000000 9 H 3.494577 3.114849 1.763162 0.000000 10 H 4.560456 2.772124 3.072384 2.515490 0.000000 11 H 4.560456 2.772124 2.515490 3.072384 1.764927 12 H 6.570118 4.954690 3.792063 3.792063 2.507678 13 H 5.923129 4.805370 3.140588 2.595661 2.521603 14 H 5.923129 4.805370 2.595661 3.140588 3.080171 11 12 13 14 11 H 0.000000 12 H 2.507678 0.000000 13 H 3.080171 1.773549 0.000000 14 H 2.521603 1.773549 1.772859 0.000000 Stoichiometry C4H8O2 Framework group CS[SG(C4H2O2),X(H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.482123 1.151024 0.000000 2 6 0 1.423414 0.039209 0.000000 3 6 0 0.000000 0.613940 0.000000 4 6 0 -1.056107 -0.469361 0.000000 5 8 0 -2.302903 0.046075 0.000000 6 1 0 -2.919386 -0.706621 0.000000 7 8 0 -0.849180 -1.659671 0.000000 8 1 0 -0.159326 1.247080 0.881581 9 1 0 -0.159326 1.247080 -0.881581 10 1 0 1.553487 -0.595191 -0.882464 11 1 0 1.553487 -0.595191 0.882464 12 1 0 3.492152 0.728172 0.000000 13 1 0 2.379495 1.787282 -0.886430 14 1 0 2.379495 1.787282 0.886430 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0346845 1.8297629 1.5661110 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 238.1829364718 Hartrees. NAtoms= 14 NActive= 14 NUniq= 11 SFac= 1.62D+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= 106 RedAO= T EigKep= 3.32D-03 NBF= 76 30 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 76 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/483225/Gau-20345.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.000000 0.000000 0.013335 Ang= 1.53 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=24448623. 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) = -307.709999866 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000326632 0.000000000 0.003688403 2 6 0.004459259 -0.000000000 -0.004841218 3 6 -0.006892265 -0.000000000 0.000420727 4 6 -0.000769708 0.000000000 -0.003513744 5 8 0.008553685 0.000000000 -0.001263203 6 1 -0.001400159 -0.000000000 0.002263896 7 8 -0.005368532 0.000000000 0.003837959 8 1 0.002148120 0.000727138 -0.000196314 9 1 0.002148120 -0.000727138 -0.000196314 10 1 -0.001366171 -0.000784043 0.001565609 11 1 -0.001366171 0.000784043 0.001565609 12 1 0.000117984 0.000000000 -0.000708614 13 1 0.000031236 0.000146588 -0.001311397 14 1 0.000031236 -0.000146588 -0.001311397 ------------------------------------------------------------------- Cartesian Forces: Max 0.008553685 RMS 0.002522654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007017762 RMS 0.001524666 Search for a local minimum. Step number 3 out of a maximum of 71 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= -5.40D-03 DEPred=-6.78D-03 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 8.4853D-01 5.5606D-01 Trust test= 7.96D-01 RLast= 1.85D-01 DXMaxT set to 5.56D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00268 0.00369 Eigenvalues --- 0.03558 0.03953 0.04751 0.05168 0.05458 Eigenvalues --- 0.05469 0.08071 0.09229 0.12023 0.12749 Eigenvalues --- 0.15903 0.16000 0.16007 0.17254 0.21631 Eigenvalues --- 0.21946 0.24779 0.25126 0.28446 0.28529 Eigenvalues --- 0.28669 0.34620 0.34811 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34817 0.35957 0.42275 Eigenvalues --- 0.80088 RFO step: Lambda=-6.12706280D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.04088. Iteration 1 RMS(Cart)= 0.01154414 RMS(Int)= 0.00008850 Iteration 2 RMS(Cart)= 0.00011412 RMS(Int)= 0.00004410 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004410 ClnCor: largest displacement from symmetrization is 1.59D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90121 -0.00036 0.00053 -0.00176 -0.00123 2.89998 R2 2.06919 0.00015 -0.00016 0.00067 0.00051 2.06970 R3 2.07105 0.00059 -0.00016 0.00191 0.00175 2.07280 R4 2.07105 0.00059 -0.00016 0.00191 0.00175 2.07280 R5 2.90085 -0.00095 0.00032 -0.00358 -0.00326 2.89759 R6 2.06847 0.00056 -0.00020 0.00181 0.00161 2.07008 R7 2.06847 0.00056 -0.00020 0.00181 0.00161 2.07008 R8 2.85899 0.00133 0.00062 0.00316 0.00378 2.86277 R9 2.07305 0.00056 -0.00022 0.00190 0.00169 2.07474 R10 2.07305 0.00056 -0.00022 0.00190 0.00169 2.07474 R11 2.54950 0.00702 0.00490 0.01273 0.01763 2.56713 R12 2.28310 0.00660 0.00150 0.00599 0.00749 2.29059 R13 1.83858 0.00237 0.00200 0.00221 0.00422 1.84280 A1 1.93525 0.00042 -0.00056 0.00278 0.00221 1.93746 A2 1.93462 0.00129 -0.00027 0.00880 0.00850 1.94313 A3 1.93462 0.00129 -0.00027 0.00880 0.00850 1.94313 A4 1.88659 -0.00098 0.00036 -0.00733 -0.00698 1.87962 A5 1.88659 -0.00098 0.00036 -0.00733 -0.00698 1.87962 A6 1.88429 -0.00120 0.00043 -0.00673 -0.00635 1.87794 A7 1.94798 0.00101 -0.00097 0.01155 0.01051 1.95849 A8 1.91535 0.00029 0.00001 0.00677 0.00677 1.92212 A9 1.91535 0.00029 0.00001 0.00677 0.00677 1.92212 A10 1.90412 -0.00035 0.00010 -0.00099 -0.00097 1.90315 A11 1.90412 -0.00035 0.00010 -0.00099 -0.00097 1.90315 A12 1.87542 -0.00097 0.00080 -0.02461 -0.02381 1.85161 A13 1.95973 0.00232 -0.00090 0.01691 0.01590 1.97564 A14 1.92918 0.00044 -0.00031 0.00893 0.00862 1.93779 A15 1.92918 0.00044 -0.00031 0.00893 0.00862 1.93779 A16 1.88796 -0.00119 0.00032 -0.00617 -0.00601 1.88196 A17 1.88796 -0.00119 0.00032 -0.00617 -0.00601 1.88196 A18 1.86671 -0.00105 0.00099 -0.02504 -0.02410 1.84261 A19 1.95147 -0.00141 0.00232 -0.00957 -0.00725 1.94423 A20 2.19678 0.00065 -0.00154 0.00539 0.00385 2.20063 A21 2.13493 0.00076 -0.00079 0.00418 0.00340 2.13833 A22 1.86503 -0.00221 0.00255 -0.02027 -0.01772 1.84730 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02854 0.00042 -0.00049 0.01095 0.01049 -1.01806 D3 1.02854 -0.00042 0.00049 -0.01095 -0.01049 1.01806 D4 -1.04609 -0.00010 -0.00010 -0.00156 -0.00167 -1.04776 D5 1.06696 0.00032 -0.00059 0.00939 0.00882 1.07577 D6 3.12404 -0.00052 0.00040 -0.01251 -0.01216 3.11189 D7 1.04609 0.00010 0.00010 0.00156 0.00167 1.04776 D8 -3.12404 0.00052 -0.00040 0.01251 0.01216 -3.11189 D9 -1.06696 -0.00032 0.00059 -0.00939 -0.00882 -1.07577 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.03164 0.00037 -0.00041 0.00990 0.00954 -1.02210 D12 1.03164 -0.00037 0.00041 -0.00990 -0.00954 1.02210 D13 1.02202 -0.00078 0.00054 -0.01533 -0.01477 1.00725 D14 3.13197 -0.00041 0.00013 -0.00542 -0.00524 3.12674 D15 -1.08793 -0.00116 0.00095 -0.02523 -0.02431 -1.11225 D16 -1.02202 0.00078 -0.00054 0.01533 0.01477 -1.00725 D17 1.08793 0.00116 -0.00095 0.02523 0.02431 1.11225 D18 -3.13197 0.00041 -0.00013 0.00542 0.00524 -3.12674 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 1.00808 -0.00124 0.00075 -0.01791 -0.01710 0.99098 D22 -2.13352 -0.00124 0.00075 -0.01791 -0.01710 -2.15061 D23 -1.00808 0.00124 -0.00075 0.01791 0.01710 -0.99098 D24 2.13352 0.00124 -0.00075 0.01791 0.01710 2.15061 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007018 0.000450 NO RMS Force 0.001525 0.000300 NO Maximum Displacement 0.038531 0.001800 NO RMS Displacement 0.011510 0.001200 NO Predicted change in Energy=-3.080794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024366 -0.000000 0.010632 2 6 0 0.008607 -0.000000 1.545152 3 6 0 1.422120 -0.000000 2.139382 4 6 0 1.432539 -0.000000 3.654259 5 8 0 2.700763 -0.000000 4.141133 6 1 0 2.613072 -0.000000 5.112349 7 8 0 0.457923 -0.000000 4.374937 8 1 0 1.992421 -0.874361 1.799313 9 1 0 1.992421 0.874361 1.799313 10 1 0 -0.535235 0.875371 1.916569 11 1 0 -0.535235 -0.875371 1.916569 12 1 0 -0.993984 -0.000000 -0.392496 13 1 0 0.538799 0.885128 -0.383139 14 1 0 0.538799 -0.885128 -0.383139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534601 0.000000 3 C 2.546624 1.533339 0.000000 4 C 3.906273 2.544782 1.514913 0.000000 5 O 4.921802 3.739895 2.375276 1.358469 0.000000 6 H 5.720920 4.416801 3.202640 1.876083 0.975167 7 O 4.385787 2.865234 2.434622 1.212128 2.254994 8 H 2.799487 2.182801 1.097905 2.125746 2.598148 9 H 2.799487 2.182801 1.097905 2.125746 2.598148 10 H 2.170720 1.095440 2.155727 2.767305 4.023262 11 H 2.170720 1.095440 2.155727 2.767305 4.023262 12 H 1.095239 2.181666 3.499709 4.718500 5.848499 13 H 1.096881 2.186976 2.815461 4.228807 5.091815 14 H 1.096881 2.186976 2.815461 4.228807 5.091815 6 7 8 9 10 6 H 0.000000 7 O 2.277816 0.000000 8 H 3.482230 3.122984 0.000000 9 H 3.482230 3.122984 1.748722 0.000000 10 H 4.570681 2.792169 3.076419 2.530374 0.000000 11 H 4.570681 2.792169 2.530374 3.076419 1.750742 12 H 6.581350 4.983618 3.806198 3.806198 2.511674 13 H 5.940241 4.840380 3.157834 2.622257 2.538169 14 H 5.940241 4.840380 2.622257 3.157834 3.088942 11 12 13 14 11 H 0.000000 12 H 2.511674 0.000000 13 H 3.088942 1.770017 0.000000 14 H 2.538169 1.770017 1.770256 0.000000 Stoichiometry C4H8O2 Framework group CS[SG(C4H2O2),X(H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.482154 1.173148 0.000000 2 6 0 1.431595 0.054522 -0.000000 3 6 0 0.000000 0.603761 0.000000 4 6 0 -1.055863 -0.482570 -0.000000 5 8 0 -2.308285 0.043622 0.000000 6 1 0 -2.917096 -0.718153 -0.000000 7 8 0 -0.851050 -1.677268 -0.000000 8 1 0 -0.176344 1.243911 0.874361 9 1 0 -0.176344 1.243911 -0.874361 10 1 0 1.567145 -0.589948 -0.875371 11 1 0 1.567145 -0.589948 0.875371 12 1 0 3.496245 0.759424 0.000000 13 1 0 2.383304 1.813402 -0.885128 14 1 0 2.383304 1.813402 0.885128 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9560197 1.8162289 1.5533064 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 237.4657466980 Hartrees. NAtoms= 14 NActive= 14 NUniq= 11 SFac= 1.62D+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= 106 RedAO= T EigKep= 3.39D-03 NBF= 76 30 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 76 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/483225/Gau-20345.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 -0.000000 -0.000000 -0.002714 Ang= -0.31 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=24448623. 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) = -307.710320626 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036216 0.000000000 0.001842525 2 6 0.002111800 0.000000000 -0.001431716 3 6 -0.002483371 0.000000000 0.000199287 4 6 -0.001527879 0.000000000 -0.001073026 5 8 -0.000494807 0.000000000 -0.000019367 6 1 0.000134596 0.000000000 0.000691627 7 8 0.001929726 0.000000000 -0.000501979 8 1 0.000547492 -0.000120916 0.000029502 9 1 0.000547492 0.000120916 0.000029502 10 1 -0.000356195 0.000183098 0.000235689 11 1 -0.000356195 -0.000183098 0.000235689 12 1 -0.000079269 0.000000000 -0.000026306 13 1 0.000031413 0.000029485 -0.000105713 14 1 0.000031413 -0.000029485 -0.000105713 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483371 RMS 0.000777837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001850653 RMS 0.000455245 Search for a local minimum. Step number 4 out of a maximum of 71 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= -3.21D-04 DEPred=-3.08D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 8.15D-02 DXNew= 9.3518D-01 2.4437D-01 Trust test= 1.04D+00 RLast= 8.15D-02 DXMaxT set to 5.56D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00268 0.00369 Eigenvalues --- 0.03448 0.03803 0.04245 0.05014 0.05380 Eigenvalues --- 0.05411 0.08178 0.08886 0.12135 0.12879 Eigenvalues --- 0.15696 0.16000 0.16000 0.17363 0.21416 Eigenvalues --- 0.21943 0.24588 0.25422 0.28501 0.28638 Eigenvalues --- 0.30010 0.34522 0.34807 0.34812 0.34813 Eigenvalues --- 0.34813 0.34813 0.34855 0.36929 0.42169 Eigenvalues --- 0.84693 RFO step: Lambda=-4.57439681D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.03696. Iteration 1 RMS(Cart)= 0.00193438 RMS(Int)= 0.00000651 Iteration 2 RMS(Cart)= 0.00000591 RMS(Int)= 0.00000395 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000395 ClnCor: largest displacement from symmetrization is 1.84D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89998 -0.00161 -0.00005 -0.00606 -0.00611 2.89387 R2 2.06970 0.00008 0.00002 0.00031 0.00032 2.07003 R3 2.07280 0.00008 0.00006 0.00034 0.00041 2.07321 R4 2.07280 0.00008 0.00006 0.00034 0.00041 2.07321 R5 2.89759 -0.00149 -0.00012 -0.00569 -0.00581 2.89178 R6 2.07008 0.00040 0.00006 0.00133 0.00139 2.07147 R7 2.07008 0.00040 0.00006 0.00133 0.00139 2.07147 R8 2.86277 -0.00090 0.00014 -0.00321 -0.00307 2.85970 R9 2.07474 0.00037 0.00006 0.00124 0.00130 2.07604 R10 2.07474 0.00037 0.00006 0.00124 0.00130 2.07604 R11 2.56713 -0.00009 0.00065 -0.00024 0.00041 2.56755 R12 2.29059 -0.00185 0.00028 -0.00252 -0.00225 2.28834 R13 1.84280 0.00068 0.00016 0.00164 0.00180 1.84460 A1 1.93746 -0.00005 0.00008 -0.00020 -0.00012 1.93735 A2 1.94313 0.00010 0.00031 0.00115 0.00146 1.94459 A3 1.94313 0.00010 0.00031 0.00115 0.00146 1.94459 A4 1.87962 -0.00004 -0.00026 -0.00068 -0.00094 1.87868 A5 1.87962 -0.00004 -0.00026 -0.00068 -0.00094 1.87868 A6 1.87794 -0.00010 -0.00023 -0.00087 -0.00111 1.87683 A7 1.95849 0.00014 0.00039 0.00199 0.00237 1.96086 A8 1.92212 -0.00001 0.00025 0.00055 0.00080 1.92291 A9 1.92212 -0.00001 0.00025 0.00055 0.00080 1.92291 A10 1.90315 -0.00001 -0.00004 0.00026 0.00021 1.90336 A11 1.90315 -0.00001 -0.00004 0.00026 0.00021 1.90336 A12 1.85161 -0.00010 -0.00088 -0.00393 -0.00481 1.84680 A13 1.97564 -0.00010 0.00059 0.00085 0.00143 1.97706 A14 1.93779 0.00030 0.00032 0.00344 0.00376 1.94155 A15 1.93779 0.00030 0.00032 0.00344 0.00376 1.94155 A16 1.88196 -0.00014 -0.00022 -0.00203 -0.00227 1.87969 A17 1.88196 -0.00014 -0.00022 -0.00203 -0.00227 1.87969 A18 1.84261 -0.00023 -0.00089 -0.00427 -0.00518 1.83743 A19 1.94423 0.00048 -0.00027 0.00131 0.00104 1.94526 A20 2.20063 0.00061 0.00014 0.00297 0.00312 2.20375 A21 2.13833 -0.00109 0.00013 -0.00428 -0.00415 2.13417 A22 1.84730 0.00036 -0.00065 0.00139 0.00073 1.84804 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01806 0.00007 0.00039 0.00207 0.00246 -1.01560 D3 1.01806 -0.00007 -0.00039 -0.00207 -0.00246 1.01560 D4 -1.04776 -0.00001 -0.00006 -0.00023 -0.00029 -1.04805 D5 1.07577 0.00006 0.00033 0.00184 0.00217 1.07794 D6 3.11189 -0.00008 -0.00045 -0.00230 -0.00275 3.10914 D7 1.04776 0.00001 0.00006 0.00023 0.00029 1.04805 D8 -3.11189 0.00008 0.00045 0.00230 0.00275 -3.10914 D9 -1.07577 -0.00006 -0.00033 -0.00184 -0.00217 -1.07794 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.02210 -0.00004 0.00035 0.00049 0.00085 -1.02125 D12 1.02210 0.00004 -0.00035 -0.00049 -0.00085 1.02125 D13 1.00725 -0.00007 -0.00055 -0.00220 -0.00274 1.00450 D14 3.12674 -0.00011 -0.00019 -0.00170 -0.00190 3.12484 D15 -1.11225 -0.00003 -0.00090 -0.00269 -0.00359 -1.11584 D16 -1.00725 0.00007 0.00055 0.00220 0.00274 -1.00450 D17 1.11225 0.00003 0.00090 0.00269 0.00359 1.11584 D18 -3.12674 0.00011 0.00019 0.00170 0.00190 -3.12484 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 0.99098 -0.00021 -0.00063 -0.00348 -0.00410 0.98688 D22 -2.15061 -0.00021 -0.00063 -0.00348 -0.00410 -2.15471 D23 -0.99098 0.00021 0.00063 0.00348 0.00410 -0.98688 D24 2.15061 0.00021 0.00063 0.00348 0.00410 2.15471 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001851 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.005377 0.001800 NO RMS Displacement 0.001936 0.001200 NO Predicted change in Energy=-2.323790D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024590 -0.000000 0.012343 2 6 0 0.010486 0.000000 1.543647 3 6 0 1.420386 -0.000000 2.138533 4 6 0 1.430974 -0.000000 3.651782 5 8 0 2.698954 -0.000000 4.139899 6 1 0 2.610997 -0.000000 5.112047 7 8 0 0.459649 0.000000 4.374900 8 1 0 1.995022 -0.873187 1.800527 9 1 0 1.995022 0.873187 1.800527 10 1 0 -0.535328 0.874372 1.916690 11 1 0 -0.535328 -0.874372 1.916690 12 1 0 -0.994392 0.000000 -0.389650 13 1 0 0.538172 0.884943 -0.383550 14 1 0 0.538172 -0.884943 -0.383550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531369 0.000000 3 C 2.543409 1.530264 0.000000 4 C 3.901722 2.542050 1.513287 0.000000 5 O 4.918226 3.737430 2.374912 1.358687 0.000000 6 H 5.718084 4.415442 3.203021 1.877452 0.976119 7 O 4.384196 2.866659 2.434000 1.210939 2.251603 8 H 2.800474 2.183306 1.098594 2.123147 2.594348 9 H 2.800474 2.183306 1.098594 2.123147 2.594348 10 H 2.169002 1.096175 2.153732 2.764312 4.020917 11 H 2.169002 1.096175 2.153732 2.764312 4.020917 12 H 1.095411 2.178858 3.496121 4.713341 5.844453 13 H 1.097097 2.185330 2.814663 4.226598 5.090550 14 H 1.097097 2.185330 2.814663 4.226598 5.090550 6 7 8 9 10 6 H 0.000000 7 O 2.274134 0.000000 8 H 3.479662 3.122054 0.000000 9 H 3.479662 3.122054 1.746373 0.000000 10 H 4.568829 2.792365 3.077357 2.533016 0.000000 11 H 4.568829 2.792365 2.533016 3.077357 1.748743 12 H 6.577804 4.981483 3.807352 3.807352 2.508878 13 H 5.939808 4.840675 3.159687 2.625404 2.538428 14 H 5.939808 4.840675 2.625404 3.159687 3.088477 11 12 13 14 11 H 0.000000 12 H 2.508878 0.000000 13 H 3.088477 1.769721 0.000000 14 H 2.538428 1.769721 1.769885 0.000000 Stoichiometry C4H8O2 Framework group CS[SG(C4H2O2),X(H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.477653 1.177500 0.000000 2 6 0 1.430694 0.059927 0.000000 3 6 0 0.000000 0.602902 0.000000 4 6 0 -1.052359 -0.484562 -0.000000 5 8 0 -2.306670 0.037678 0.000000 6 1 0 -2.914176 -0.726354 -0.000000 7 8 0 -0.848862 -1.678279 -0.000000 8 1 0 -0.182377 1.244145 0.873187 9 1 0 -0.182377 1.244145 -0.873187 10 1 0 1.568032 -0.586766 -0.874372 11 1 0 1.568032 -0.586766 0.874372 12 1 0 3.492368 0.764853 0.000000 13 1 0 2.379411 1.818472 -0.884943 14 1 0 2.379411 1.818472 0.884943 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9779081 1.8180377 1.5552077 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 237.6179475623 Hartrees. NAtoms= 14 NActive= 14 NUniq= 11 SFac= 1.62D+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= 106 RedAO= T EigKep= 3.36D-03 NBF= 76 30 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 76 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/483225/Gau-20345.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000000 -0.000000 -0.001132 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=24448623. 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) = -307.710343251 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114089 -0.000000000 0.000072753 2 6 0.000258897 -0.000000000 0.000013570 3 6 -0.000133388 0.000000000 0.000074966 4 6 0.000218550 -0.000000000 -0.000203539 5 8 0.000146745 -0.000000000 0.000301444 6 1 0.000022121 -0.000000000 -0.000326269 7 8 -0.000400165 0.000000000 0.000111406 8 1 -0.000000469 -0.000063086 -0.000003999 9 1 -0.000000469 0.000063086 -0.000003999 10 1 -0.000004344 0.000077565 -0.000017300 11 1 -0.000004344 -0.000077565 -0.000017300 12 1 -0.000000554 0.000000000 -0.000031603 13 1 0.000005754 -0.000015475 0.000014935 14 1 0.000005754 0.000015475 0.000014935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400165 RMS 0.000120778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000386913 RMS 0.000085621 Search for a local minimum. Step number 5 out of a maximum of 71 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= -2.26D-05 DEPred=-2.32D-05 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 9.3518D-01 5.8746D-02 Trust test= 9.74D-01 RLast= 1.96D-02 DXMaxT set to 5.56D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00268 0.00369 Eigenvalues --- 0.03425 0.03782 0.04309 0.05034 0.05375 Eigenvalues --- 0.05406 0.08234 0.08831 0.12160 0.12895 Eigenvalues --- 0.15640 0.16000 0.16028 0.17194 0.21187 Eigenvalues --- 0.22037 0.24550 0.25910 0.27849 0.28573 Eigenvalues --- 0.28950 0.34346 0.34802 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34828 0.37335 0.43267 Eigenvalues --- 0.87149 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.21111632D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97647 0.02353 Iteration 1 RMS(Cart)= 0.00066542 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 2.16D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89387 -0.00007 0.00014 -0.00051 -0.00037 2.89350 R2 2.07003 0.00001 -0.00001 0.00005 0.00004 2.07007 R3 2.07321 -0.00002 -0.00001 -0.00003 -0.00004 2.07318 R4 2.07321 -0.00002 -0.00001 -0.00003 -0.00004 2.07318 R5 2.89178 -0.00015 0.00014 -0.00077 -0.00064 2.89114 R6 2.07147 0.00006 -0.00003 0.00022 0.00019 2.07166 R7 2.07147 0.00006 -0.00003 0.00022 0.00019 2.07166 R8 2.85970 -0.00012 0.00007 -0.00056 -0.00049 2.85921 R9 2.07604 0.00005 -0.00003 0.00020 0.00017 2.07621 R10 2.07604 0.00005 -0.00003 0.00020 0.00017 2.07621 R11 2.56755 0.00015 -0.00001 0.00042 0.00041 2.56795 R12 2.28834 0.00039 0.00005 0.00037 0.00043 2.28877 R13 1.84460 -0.00033 -0.00004 -0.00074 -0.00078 1.84382 A1 1.93735 0.00005 0.00000 0.00039 0.00039 1.93774 A2 1.94459 -0.00002 -0.00003 -0.00011 -0.00015 1.94444 A3 1.94459 -0.00002 -0.00003 -0.00011 -0.00015 1.94444 A4 1.87868 -0.00001 0.00002 0.00000 0.00002 1.87870 A5 1.87868 -0.00001 0.00002 0.00000 0.00002 1.87870 A6 1.87683 0.00001 0.00003 -0.00017 -0.00015 1.87668 A7 1.96086 0.00014 -0.00006 0.00066 0.00061 1.96146 A8 1.92291 -0.00006 -0.00002 -0.00033 -0.00035 1.92256 A9 1.92291 -0.00006 -0.00002 -0.00033 -0.00035 1.92256 A10 1.90336 -0.00004 -0.00001 -0.00012 -0.00012 1.90324 A11 1.90336 -0.00004 -0.00001 -0.00012 -0.00012 1.90324 A12 1.84680 0.00005 0.00011 0.00021 0.00032 1.84712 A13 1.97706 -0.00010 -0.00003 -0.00051 -0.00054 1.97652 A14 1.94155 0.00002 -0.00009 0.00017 0.00008 1.94163 A15 1.94155 0.00002 -0.00009 0.00017 0.00008 1.94163 A16 1.87969 0.00003 0.00005 -0.00003 0.00003 1.87972 A17 1.87969 0.00003 0.00005 -0.00003 0.00003 1.87972 A18 1.83743 0.00001 0.00012 0.00026 0.00038 1.83781 A19 1.94526 -0.00003 -0.00002 -0.00006 -0.00008 1.94518 A20 2.20375 -0.00016 -0.00007 -0.00046 -0.00053 2.20322 A21 2.13417 0.00018 0.00010 0.00052 0.00061 2.13479 A22 1.84804 -0.00001 -0.00002 -0.00009 -0.00011 1.84792 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01560 0.00000 -0.00006 0.00007 0.00001 -1.01559 D3 1.01560 -0.00000 0.00006 -0.00007 -0.00001 1.01559 D4 -1.04805 0.00001 0.00001 0.00019 0.00019 -1.04786 D5 1.07794 0.00002 -0.00005 0.00026 0.00021 1.07815 D6 3.10914 0.00001 0.00006 0.00012 0.00018 3.10932 D7 1.04805 -0.00001 -0.00001 -0.00019 -0.00019 1.04786 D8 -3.10914 -0.00001 -0.00006 -0.00012 -0.00018 -3.10932 D9 -1.07794 -0.00002 0.00005 -0.00026 -0.00021 -1.07815 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.02125 -0.00002 -0.00002 -0.00027 -0.00029 -1.02155 D12 1.02125 0.00002 0.00002 0.00027 0.00029 1.02155 D13 1.00450 0.00001 0.00006 0.00006 0.00012 1.00463 D14 3.12484 -0.00001 0.00004 -0.00021 -0.00017 3.12467 D15 -1.11584 0.00002 0.00008 0.00033 0.00042 -1.11542 D16 -1.00450 -0.00001 -0.00006 -0.00006 -0.00012 -1.00463 D17 1.11584 -0.00002 -0.00008 -0.00033 -0.00042 1.11542 D18 -3.12484 0.00001 -0.00004 0.00021 0.00017 -3.12467 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.98688 0.00002 0.00010 0.00014 0.00023 0.98711 D22 -2.15471 0.00002 0.00010 0.00014 0.00023 -2.15448 D23 -0.98688 -0.00002 -0.00010 -0.00014 -0.00023 -0.98711 D24 2.15471 -0.00002 -0.00010 -0.00014 -0.00023 2.15448 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000387 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.002274 0.001800 NO RMS Displacement 0.000665 0.001200 YES Predicted change in Energy=-6.055521D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024244 -0.000000 0.012662 2 6 0 0.011211 0.000000 1.543780 3 6 0 1.420857 -0.000000 2.138403 4 6 0 1.430762 -0.000000 3.651401 5 8 0 2.698762 -0.000000 4.140063 6 1 0 2.610375 -0.000000 5.111756 7 8 0 0.458545 0.000000 4.373696 8 1 0 1.995481 -0.873386 1.800602 9 1 0 1.995481 0.873386 1.800602 10 1 0 -0.534469 0.874556 1.916878 11 1 0 -0.534469 -0.874556 1.916878 12 1 0 -0.994883 0.000000 -0.389025 13 1 0 0.537739 0.884880 -0.383431 14 1 0 0.537739 -0.884880 -0.383431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531174 0.000000 3 C 2.543483 1.529927 0.000000 4 C 3.901117 2.541100 1.513030 0.000000 5 O 4.918180 3.736792 2.374802 1.358903 0.000000 6 H 5.717416 4.414307 3.202465 1.877266 0.975705 7 O 4.382607 2.865054 2.433635 1.211164 2.252368 8 H 2.800948 2.183137 1.098683 2.123009 2.594318 9 H 2.800948 2.183137 1.098683 2.123009 2.594318 10 H 2.168652 1.096275 2.153421 2.763250 4.020098 11 H 2.168652 1.096275 2.153421 2.763250 4.020098 12 H 1.095433 2.178982 3.496240 4.712621 5.844284 13 H 1.097077 2.185037 2.814704 4.226153 5.090681 14 H 1.097077 2.185037 2.814704 4.226153 5.090681 6 7 8 9 10 6 H 0.000000 7 O 2.274886 0.000000 8 H 3.479172 3.121825 0.000000 9 H 3.479172 3.121825 1.746771 0.000000 10 H 4.567509 2.790498 3.077251 2.532621 0.000000 11 H 4.567509 2.790498 2.532621 3.077251 1.749113 12 H 6.576966 4.979555 3.807827 3.807827 2.508789 13 H 5.939353 4.839375 3.160144 2.625861 2.537945 14 H 5.939353 4.839375 2.625861 3.160144 3.088150 11 12 13 14 11 H 0.000000 12 H 2.508789 0.000000 13 H 3.088150 1.769739 0.000000 14 H 2.537945 1.769739 1.769759 0.000000 Stoichiometry C4H8O2 Framework group CS[SG(C4H2O2),X(H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.478361 1.175157 0.000000 2 6 0 1.429925 0.059239 0.000000 3 6 0 0.000000 0.603291 0.000000 4 6 0 -1.052499 -0.483679 -0.000000 5 8 0 -2.306813 0.039114 -0.000000 6 1 0 -2.914263 -0.724434 -0.000000 7 8 0 -0.848678 -1.677570 -0.000000 8 1 0 -0.182033 1.244514 0.873386 9 1 0 -0.182033 1.244514 -0.873386 10 1 0 1.566646 -0.587504 -0.874556 11 1 0 1.566646 -0.587504 0.874556 12 1 0 3.492662 0.761434 0.000000 13 1 0 2.380795 1.816288 -0.884880 14 1 0 2.380795 1.816288 0.884880 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9764367 1.8187133 1.5556687 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 237.6328346655 Hartrees. NAtoms= 14 NActive= 14 NUniq= 11 SFac= 1.62D+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= 106 RedAO= T EigKep= 3.36D-03 NBF= 76 30 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 76 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/483225/Gau-20345.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000317 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=24448623. 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) = -307.710343732 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024187 -0.000000000 -0.000024952 2 6 -0.000016877 -0.000000000 0.000015829 3 6 0.000009163 0.000000000 -0.000011710 4 6 0.000043244 0.000000000 0.000009967 5 8 -0.000089012 0.000000000 -0.000025271 6 1 0.000017390 0.000000000 0.000066531 7 8 0.000045361 -0.000000000 0.000003022 8 1 -0.000004098 0.000002397 -0.000003997 9 1 -0.000004098 -0.000002397 -0.000003997 10 1 0.000002489 -0.000002360 -0.000004452 11 1 0.000002489 0.000002360 -0.000004452 12 1 0.000009315 -0.000000000 0.000003240 13 1 0.000004411 0.000002042 -0.000009880 14 1 0.000004411 -0.000002042 -0.000009880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089012 RMS 0.000021696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063983 RMS 0.000019873 Search for a local minimum. Step number 6 out of a maximum of 71 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= -4.81D-07 DEPred=-6.06D-07 R= 7.94D-01 Trust test= 7.94D-01 RLast= 2.24D-03 DXMaxT set to 5.56D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00268 0.00369 Eigenvalues --- 0.03423 0.03785 0.04310 0.05028 0.05367 Eigenvalues --- 0.05404 0.08220 0.08901 0.12163 0.12891 Eigenvalues --- 0.15505 0.16000 0.16039 0.17302 0.20231 Eigenvalues --- 0.21684 0.24571 0.27045 0.28137 0.28911 Eigenvalues --- 0.30503 0.34245 0.34798 0.34813 0.34813 Eigenvalues --- 0.34813 0.34816 0.34953 0.38241 0.46215 Eigenvalues --- 0.88077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-5.96541181D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91202 0.08181 0.00618 Iteration 1 RMS(Cart)= 0.00016027 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.80D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89350 0.00004 0.00007 0.00007 0.00014 2.89364 R2 2.07007 -0.00001 -0.00001 -0.00002 -0.00002 2.07004 R3 2.07318 0.00001 0.00000 0.00001 0.00001 2.07319 R4 2.07318 0.00001 0.00000 0.00001 0.00001 2.07319 R5 2.89114 0.00003 0.00009 0.00001 0.00010 2.89125 R6 2.07166 -0.00000 -0.00003 0.00001 -0.00001 2.07165 R7 2.07166 -0.00000 -0.00003 0.00001 -0.00001 2.07165 R8 2.85921 0.00005 0.00006 0.00009 0.00015 2.85937 R9 2.07621 -0.00000 -0.00002 0.00002 -0.00001 2.07620 R10 2.07621 -0.00000 -0.00002 0.00002 -0.00001 2.07620 R11 2.56795 -0.00005 -0.00004 -0.00009 -0.00013 2.56782 R12 2.28877 -0.00004 -0.00002 0.00000 -0.00002 2.28875 R13 1.84382 0.00006 0.00006 0.00004 0.00010 1.84391 A1 1.93774 -0.00000 -0.00003 0.00002 -0.00001 1.93772 A2 1.94444 0.00001 0.00000 0.00004 0.00004 1.94449 A3 1.94444 0.00001 0.00000 0.00004 0.00004 1.94449 A4 1.87870 -0.00000 0.00000 -0.00002 -0.00001 1.87869 A5 1.87870 -0.00000 0.00000 -0.00002 -0.00001 1.87869 A6 1.87668 -0.00001 0.00002 -0.00007 -0.00005 1.87664 A7 1.96146 0.00003 -0.00007 0.00019 0.00012 1.96158 A8 1.92256 -0.00001 0.00003 -0.00008 -0.00006 1.92251 A9 1.92256 -0.00001 0.00003 -0.00008 -0.00006 1.92251 A10 1.90324 -0.00001 0.00001 -0.00003 -0.00002 1.90321 A11 1.90324 -0.00001 0.00001 -0.00003 -0.00002 1.90321 A12 1.84712 0.00001 0.00000 0.00003 0.00003 1.84715 A13 1.97652 0.00001 0.00004 -0.00001 0.00003 1.97655 A14 1.94163 -0.00001 -0.00003 -0.00003 -0.00006 1.94157 A15 1.94163 -0.00001 -0.00003 -0.00003 -0.00006 1.94157 A16 1.87972 0.00000 0.00001 0.00003 0.00004 1.87975 A17 1.87972 0.00000 0.00001 0.00003 0.00004 1.87975 A18 1.83781 0.00000 -0.00000 0.00002 0.00002 1.83784 A19 1.94518 0.00005 0.00000 0.00017 0.00017 1.94536 A20 2.20322 0.00001 0.00003 -0.00003 -0.00000 2.20321 A21 2.13479 -0.00006 -0.00003 -0.00014 -0.00017 2.13462 A22 1.84792 0.00004 0.00001 0.00021 0.00022 1.84814 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01559 0.00000 -0.00002 0.00003 0.00001 -1.01557 D3 1.01559 -0.00000 0.00002 -0.00003 -0.00001 1.01557 D4 -1.04786 -0.00000 -0.00002 0.00002 0.00000 -1.04786 D5 1.07815 0.00000 -0.00003 0.00005 0.00002 1.07816 D6 3.10932 -0.00000 0.00000 -0.00002 -0.00001 3.10931 D7 1.04786 0.00000 0.00002 -0.00002 -0.00000 1.04786 D8 -3.10932 0.00000 -0.00000 0.00002 0.00001 -3.10931 D9 -1.07815 -0.00000 0.00003 -0.00005 -0.00002 -1.07816 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.02155 0.00000 0.00002 0.00000 0.00003 -1.02152 D12 1.02155 -0.00000 -0.00002 -0.00000 -0.00003 1.02152 D13 1.00463 -0.00000 0.00001 -0.00000 0.00001 1.00463 D14 3.12467 0.00000 0.00003 0.00000 0.00003 3.12470 D15 -1.11542 -0.00000 -0.00001 -0.00000 -0.00002 -1.11544 D16 -1.00463 0.00000 -0.00001 0.00000 -0.00001 -1.00463 D17 1.11542 0.00000 0.00001 0.00000 0.00002 1.11544 D18 -3.12467 -0.00000 -0.00003 -0.00000 -0.00003 -3.12470 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D21 0.98711 0.00000 0.00000 0.00003 0.00003 0.98715 D22 -2.15448 0.00000 0.00000 0.00003 0.00003 -2.15445 D23 -0.98711 -0.00000 -0.00000 -0.00003 -0.00003 -0.98715 D24 2.15448 -0.00000 -0.00000 -0.00003 -0.00003 2.15445 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000624 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-3.458242D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5312 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0954 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5299 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0963 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0963 -DE/DX = 0.0 ! ! R8 R(3,4) 1.513 -DE/DX = 0.0001 ! ! R9 R(3,8) 1.0987 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0987 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3589 -DE/DX = -0.0001 ! ! R12 R(4,7) 1.2112 -DE/DX = 0.0 ! ! R13 R(5,6) 0.9757 -DE/DX = 0.0001 ! ! A1 A(2,1,12) 111.0241 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.4085 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.4085 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.6416 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.6416 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.526 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3835 -DE/DX = 0.0 ! ! A8 A(1,2,10) 110.1548 -DE/DX = 0.0 ! ! A9 A(1,2,11) 110.1548 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.0475 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.0475 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.8321 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.2463 -DE/DX = 0.0 ! ! A14 A(2,3,8) 111.2474 -DE/DX = 0.0 ! ! A15 A(2,3,9) 111.2474 -DE/DX = 0.0 ! ! A16 A(4,3,8) 107.6998 -DE/DX = 0.0 ! ! A17 A(4,3,9) 107.6998 -DE/DX = 0.0 ! ! A18 A(8,3,9) 105.2989 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4508 -DE/DX = 0.0001 ! ! A20 A(3,4,7) 126.2349 -DE/DX = 0.0 ! ! A21 A(5,4,7) 122.3143 -DE/DX = -0.0001 ! ! A22 A(4,5,6) 105.8782 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -58.1888 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 58.1888 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -60.0379 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) 61.7733 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 178.1509 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 60.0379 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) -178.1509 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -61.7733 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -58.5302 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 58.5302 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) 57.5608 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) 179.0305 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -63.909 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -57.5608 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) 63.909 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -179.0305 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,7) 0.0 -DE/DX = 0.0 ! ! D21 D(8,3,4,5) 56.5574 -DE/DX = 0.0 ! ! D22 D(8,3,4,7) -123.4426 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -56.5574 -DE/DX = 0.0 ! ! D24 D(9,3,4,7) 123.4426 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D26 D(7,4,5,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024244 -0.000000 0.012662 2 6 0 0.011211 0.000000 1.543780 3 6 0 1.420857 -0.000000 2.138403 4 6 0 1.430762 -0.000000 3.651401 5 8 0 2.698762 -0.000000 4.140063 6 1 0 2.610375 -0.000000 5.111756 7 8 0 0.458545 0.000000 4.373696 8 1 0 1.995481 -0.873386 1.800602 9 1 0 1.995481 0.873386 1.800602 10 1 0 -0.534469 0.874556 1.916878 11 1 0 -0.534469 -0.874556 1.916878 12 1 0 -0.994883 0.000000 -0.389025 13 1 0 0.537739 0.884880 -0.383431 14 1 0 0.537739 -0.884880 -0.383431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531174 0.000000 3 C 2.543483 1.529927 0.000000 4 C 3.901117 2.541100 1.513030 0.000000 5 O 4.918180 3.736792 2.374802 1.358903 0.000000 6 H 5.717416 4.414307 3.202465 1.877266 0.975705 7 O 4.382607 2.865054 2.433635 1.211164 2.252368 8 H 2.800948 2.183137 1.098683 2.123009 2.594318 9 H 2.800948 2.183137 1.098683 2.123009 2.594318 10 H 2.168652 1.096275 2.153421 2.763250 4.020098 11 H 2.168652 1.096275 2.153421 2.763250 4.020098 12 H 1.095433 2.178982 3.496240 4.712621 5.844284 13 H 1.097077 2.185037 2.814704 4.226153 5.090681 14 H 1.097077 2.185037 2.814704 4.226153 5.090681 6 7 8 9 10 6 H 0.000000 7 O 2.274886 0.000000 8 H 3.479172 3.121825 0.000000 9 H 3.479172 3.121825 1.746771 0.000000 10 H 4.567509 2.790498 3.077251 2.532621 0.000000 11 H 4.567509 2.790498 2.532621 3.077251 1.749113 12 H 6.576966 4.979555 3.807827 3.807827 2.508789 13 H 5.939353 4.839375 3.160144 2.625861 2.537945 14 H 5.939353 4.839375 2.625861 3.160144 3.088150 11 12 13 14 11 H 0.000000 12 H 2.508789 0.000000 13 H 3.088150 1.769739 0.000000 14 H 2.537945 1.769739 1.769759 0.000000 Stoichiometry C4H8O2 Framework group CS[SG(C4H2O2),X(H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.478361 1.175157 0.000000 2 6 0 1.429925 0.059239 0.000000 3 6 0 0.000000 0.603291 0.000000 4 6 0 -1.052499 -0.483679 -0.000000 5 8 0 -2.306813 0.039114 -0.000000 6 1 0 -2.914263 -0.724434 -0.000000 7 8 0 -0.848678 -1.677570 -0.000000 8 1 0 -0.182033 1.244514 0.873386 9 1 0 -0.182033 1.244514 -0.873386 10 1 0 1.566646 -0.587504 -0.874556 11 1 0 1.566646 -0.587504 0.874556 12 1 0 3.492662 0.761434 0.000000 13 1 0 2.380795 1.816288 -0.884880 14 1 0 2.380795 1.816288 0.884880 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9764367 1.8187133 1.5556687 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19401 -19.13861 -10.31949 -10.20127 -10.18675 Alpha occ. eigenvalues -- -10.17876 -1.10259 -1.01262 -0.79968 -0.71986 Alpha occ. eigenvalues -- -0.62680 -0.57430 -0.49126 -0.48338 -0.47718 Alpha occ. eigenvalues -- -0.43385 -0.42029 -0.39689 -0.38212 -0.35533 Alpha occ. eigenvalues -- -0.34602 -0.33601 -0.31685 -0.27430 Alpha virt. eigenvalues -- 0.01193 0.07714 0.09085 0.13401 0.13903 Alpha virt. eigenvalues -- 0.15401 0.17501 0.18540 0.20057 0.21923 Alpha virt. eigenvalues -- 0.22712 0.26349 0.31515 0.35557 0.51809 Alpha virt. eigenvalues -- 0.53097 0.54502 0.54637 0.55864 0.62059 Alpha virt. eigenvalues -- 0.64686 0.66654 0.68404 0.68767 0.76635 Alpha virt. eigenvalues -- 0.79348 0.81525 0.84266 0.86001 0.87853 Alpha virt. eigenvalues -- 0.88260 0.90534 0.92230 0.94025 0.94605 Alpha virt. eigenvalues -- 0.95521 0.96667 0.98326 1.04758 1.09181 Alpha virt. eigenvalues -- 1.12084 1.25635 1.35969 1.40268 1.41745 Alpha virt. eigenvalues -- 1.46798 1.54385 1.60517 1.66504 1.70169 Alpha virt. eigenvalues -- 1.75744 1.77888 1.80194 1.83516 1.86433 Alpha virt. eigenvalues -- 1.92641 1.93989 1.95559 1.96741 2.03015 Alpha virt. eigenvalues -- 2.04748 2.10263 2.20553 2.30443 2.31813 Alpha virt. eigenvalues -- 2.34838 2.39812 2.45758 2.46871 2.58613 Alpha virt. eigenvalues -- 2.63398 2.64827 2.73111 2.87516 2.97795 Alpha virt. eigenvalues -- 3.10448 3.82525 4.07318 4.13092 4.26405 Alpha virt. eigenvalues -- 4.39001 4.54926 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.079598 0.357459 -0.041545 0.004302 -0.000031 0.000002 2 C 0.357459 4.946116 0.357753 -0.031062 0.002771 -0.000325 3 C -0.041545 0.357753 5.253815 0.326079 -0.098730 0.011276 4 C 0.004302 -0.031062 0.326079 4.318845 0.278551 -0.005562 5 O -0.000031 0.002771 -0.098730 0.278551 8.254538 0.213378 6 H 0.000002 -0.000325 0.011276 -0.005562 0.213378 0.363037 7 O 0.000429 0.005810 -0.089158 0.586728 -0.084591 0.011816 8 H -0.002308 -0.034075 0.355901 -0.023198 0.002297 -0.000339 9 H -0.002308 -0.034075 0.355901 -0.023198 0.002297 -0.000339 10 H -0.037585 0.383855 -0.039991 -0.002482 0.000067 -0.000003 11 H -0.037585 0.383855 -0.039991 -0.002482 0.000067 -0.000003 12 H 0.375709 -0.028286 0.003970 -0.000097 0.000000 -0.000000 13 H 0.375975 -0.033247 -0.004863 -0.000006 -0.000001 0.000000 14 H 0.375975 -0.033247 -0.004863 -0.000006 -0.000001 0.000000 7 8 9 10 11 12 1 C 0.000429 -0.002308 -0.002308 -0.037585 -0.037585 0.375709 2 C 0.005810 -0.034075 -0.034075 0.383855 0.383855 -0.028286 3 C -0.089158 0.355901 0.355901 -0.039991 -0.039991 0.003970 4 C 0.586728 -0.023198 -0.023198 -0.002482 -0.002482 -0.000097 5 O -0.084591 0.002297 0.002297 0.000067 0.000067 0.000000 6 H 0.011816 -0.000339 -0.000339 -0.000003 -0.000003 -0.000000 7 O 8.021878 0.000994 0.000994 0.003151 0.003151 0.000001 8 H 0.000994 0.553219 -0.030526 0.005124 -0.004443 -0.000041 9 H 0.000994 -0.030526 0.553219 -0.004443 0.005124 -0.000041 10 H 0.003151 0.005124 -0.004443 0.576291 -0.035056 -0.002643 11 H 0.003151 -0.004443 0.005124 -0.035056 0.576291 -0.002643 12 H 0.000001 -0.000041 -0.000041 -0.002643 -0.002643 0.565415 13 H -0.000002 -0.000320 0.004382 -0.004190 0.004908 -0.030448 14 H -0.000002 0.004382 -0.000320 0.004908 -0.004190 -0.030448 13 14 1 C 0.375975 0.375975 2 C -0.033247 -0.033247 3 C -0.004863 -0.004863 4 C -0.000006 -0.000006 5 O -0.000001 -0.000001 6 H 0.000000 0.000000 7 O -0.000002 -0.000002 8 H -0.000320 0.004382 9 H 0.004382 -0.000320 10 H -0.004190 0.004908 11 H 0.004908 -0.004190 12 H -0.030448 -0.030448 13 H 0.578012 -0.033141 14 H -0.033141 0.578012 Mulliken charges: 1 1 C -0.448087 2 C -0.243302 3 C -0.345554 4 C 0.573590 5 O -0.570615 6 H 0.407065 7 O -0.461198 8 H 0.173335 9 H 0.173335 10 H 0.152998 11 H 0.152998 12 H 0.149552 13 H 0.142941 14 H 0.142941 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012653 2 C 0.062695 3 C 0.001116 4 C 0.573590 5 O -0.163550 7 O -0.461198 Electronic spatial extent (au): = 765.0324 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2516 Y= 1.3726 Z= 0.0000 Tot= 1.3955 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0375 YY= -40.9250 ZZ= -35.5619 XY= 2.0852 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1373 YY= -4.7502 ZZ= 0.6129 XY= 2.0852 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.8272 YYY= 3.1204 ZZZ= 0.0000 XYY= -3.3698 XXY= -14.9981 XXZ= 0.0000 XZZ= -4.5721 YZZ= -1.7292 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -590.1771 YYYY= -256.0376 ZZZZ= -52.1142 XXXY= -66.4407 XXXZ= -0.0000 YYYX= -107.6355 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -150.1867 XXZZ= -121.0546 YYZZ= -45.4855 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -32.5426 N-N= 2.376328346655D+02 E-N=-1.193705112413D+03 KE= 3.048934013654D+02 Symmetry A' KE= 2.906518965009D+02 Symmetry A" KE= 1.424150486454D+01 B after Tr= 0.068033 -0.000000 -0.045537 Rot= 0.999966 -0.000000 0.008286 -0.000000 Ang= 0.95 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 O,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 O,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 H,3,B8,2,A7,1,D6,0 H,2,B9,1,A8,3,D7,0 H,2,B10,1,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.53117381 B2=1.52992743 B3=1.51302996 B4=1.35890259 B5=0.97570526 B6=1.21116379 B7=1.09868335 B8=1.09868335 B9=1.09627485 B10=1.09627485 B11=1.09543266 B12=1.0970775 B13=1.0970775 A1=112.38351919 A2=113.24629489 A3=111.45075665 A4=105.87821146 A5=126.23492764 A6=111.24737668 A7=111.24737668 A8=110.15477744 A9=110.15477744 A10=111.02407219 A11=111.40848028 A12=111.40848028 D1=180. D2=180. D3=180. D4=0. D5=-58.53024863 D6=58.53024863 D7=121.81121106 D8=-121.81121106 D9=180. D10=-60.0379051 D11=60.0379051 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C4H8O2\JZHOU\29-Apr-2020\0\\ #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H8O2\\0,1\C,0.02424406 01,0.,0.0126615164\C,0.0112111541,0.,1.5437798589\C,1.4208569388,0.,2. 1384030224\C,1.4307618654,0.,3.6514005658\O,2.6987624421,0.,4.14006280 32\H,2.610374827,0.,5.1117563644\O,0.4585446174,0.,4.37369645\H,1.9954 812477,-0.8733856655,1.8006020769\H,1.9954812477,0.8733856655,1.800602 0769\H,-0.5344692458,0.8745564753,1.9168782649\H,-0.5344692458,-0.8745 564753,1.9168782649\H,-0.9948832884,0.,-0.3890251388\H,0.5377393548,0. 884879665,-0.3834313968\H,0.5377393548,-0.884879665,-0.3834313968\\Ver sion=ES64L-G16RevC.01\State=1-A'\HF=-307.7103437\RMSD=1.793e-09\RMSF=2 .170e-05\Dipole=0.4446773,0.,-0.3220255\Quadrupole=-1.6268738,0.455704 8,1.1711689,0.,3.3706488,0.\PG=CS [SG(C4H2O2),X(H6)]\\@ The archive entry for this job was punched. MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 2 minutes 52.4 seconds. Elapsed time: 0 days 0 hours 2 minutes 52.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 29 19:44:34 2020. 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-13362/483225/Gau-20345.chk" ------ C4H8O2 ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0242440601,0.,0.0126615164 C,0,0.0112111541,0.,1.5437798589 C,0,1.4208569388,0.,2.1384030224 C,0,1.4307618654,0.,3.6514005658 O,0,2.6987624421,0.,4.1400628032 H,0,2.610374827,0.,5.1117563644 O,0,0.4585446174,0.,4.37369645 H,0,1.9954812477,-0.8733856655,1.8006020769 H,0,1.9954812477,0.8733856655,1.8006020769 H,0,-0.5344692458,0.8745564753,1.9168782649 H,0,-0.5344692458,-0.8745564753,1.9168782649 H,0,-0.9948832884,0.,-0.3890251388 H,0,0.5377393548,0.884879665,-0.3834313968 H,0,0.5377393548,-0.884879665,-0.3834313968 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5312 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.0954 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0971 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0971 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5299 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0963 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.0963 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.513 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0987 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0987 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3589 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.2112 calculate D2E/DX2 analytically ! ! R13 R(5,6) 0.9757 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 111.0241 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 111.4085 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 111.4085 calculate D2E/DX2 analytically ! ! A4 A(12,1,13) 107.6416 calculate D2E/DX2 analytically ! ! A5 A(12,1,14) 107.6416 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 107.526 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.3835 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 110.1548 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 110.1548 calculate D2E/DX2 analytically ! ! A10 A(3,2,10) 109.0475 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 109.0475 calculate D2E/DX2 analytically ! ! A12 A(10,2,11) 105.8321 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.2463 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 111.2474 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 111.2474 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 107.6998 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 107.6998 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 105.2989 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.4508 calculate D2E/DX2 analytically ! ! A20 A(3,4,7) 126.2349 calculate D2E/DX2 analytically ! ! A21 A(5,4,7) 122.3143 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 105.8782 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,10) -58.1888 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,11) 58.1888 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,3) -60.0379 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,10) 61.7733 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,11) 178.1509 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) 60.0379 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,10) -178.1509 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,11) -61.7733 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -58.5302 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 58.5302 calculate D2E/DX2 analytically ! ! D13 D(10,2,3,4) 57.5608 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,8) 179.0305 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,9) -63.909 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,4) -57.5608 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,8) 63.909 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,9) -179.0305 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,7) 0.0 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,5) 56.5574 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,7) -123.4426 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) -56.5574 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,7) 123.4426 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D26 D(7,4,5,6) 0.0 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 0.024244 -0.000000 0.012662 2 6 0 0.011211 0.000000 1.543780 3 6 0 1.420857 -0.000000 2.138403 4 6 0 1.430762 -0.000000 3.651401 5 8 0 2.698762 -0.000000 4.140063 6 1 0 2.610375 -0.000000 5.111756 7 8 0 0.458545 0.000000 4.373696 8 1 0 1.995481 -0.873386 1.800602 9 1 0 1.995481 0.873386 1.800602 10 1 0 -0.534469 0.874556 1.916878 11 1 0 -0.534469 -0.874556 1.916878 12 1 0 -0.994883 0.000000 -0.389025 13 1 0 0.537739 0.884880 -0.383431 14 1 0 0.537739 -0.884880 -0.383431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531174 0.000000 3 C 2.543483 1.529927 0.000000 4 C 3.901117 2.541100 1.513030 0.000000 5 O 4.918180 3.736792 2.374802 1.358903 0.000000 6 H 5.717416 4.414307 3.202465 1.877266 0.975705 7 O 4.382607 2.865054 2.433635 1.211164 2.252368 8 H 2.800948 2.183137 1.098683 2.123009 2.594318 9 H 2.800948 2.183137 1.098683 2.123009 2.594318 10 H 2.168652 1.096275 2.153421 2.763250 4.020098 11 H 2.168652 1.096275 2.153421 2.763250 4.020098 12 H 1.095433 2.178982 3.496240 4.712621 5.844284 13 H 1.097077 2.185037 2.814704 4.226153 5.090681 14 H 1.097077 2.185037 2.814704 4.226153 5.090681 6 7 8 9 10 6 H 0.000000 7 O 2.274886 0.000000 8 H 3.479172 3.121825 0.000000 9 H 3.479172 3.121825 1.746771 0.000000 10 H 4.567509 2.790498 3.077251 2.532621 0.000000 11 H 4.567509 2.790498 2.532621 3.077251 1.749113 12 H 6.576966 4.979555 3.807827 3.807827 2.508789 13 H 5.939353 4.839375 3.160144 2.625861 2.537945 14 H 5.939353 4.839375 2.625861 3.160144 3.088150 11 12 13 14 11 H 0.000000 12 H 2.508789 0.000000 13 H 3.088150 1.769739 0.000000 14 H 2.537945 1.769739 1.769759 0.000000 Stoichiometry C4H8O2 Framework group CS[SG(C4H2O2),X(H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.478361 1.175157 0.000000 2 6 0 1.429925 0.059239 0.000000 3 6 0 0.000000 0.603291 -0.000000 4 6 0 -1.052499 -0.483679 -0.000000 5 8 0 -2.306813 0.039114 -0.000000 6 1 0 -2.914263 -0.724434 -0.000000 7 8 0 -0.848678 -1.677570 0.000000 8 1 0 -0.182033 1.244514 0.873386 9 1 0 -0.182033 1.244514 -0.873386 10 1 0 1.566646 -0.587504 -0.874556 11 1 0 1.566646 -0.587504 0.874556 12 1 0 3.492662 0.761434 0.000000 13 1 0 2.380795 1.816288 -0.884880 14 1 0 2.380795 1.816288 0.884880 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9764367 1.8187133 1.5556687 Standard basis: 6-31G(d) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 237.6328346655 Hartrees. NAtoms= 14 NActive= 14 NUniq= 11 SFac= 1.62D+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= 106 RedAO= T EigKep= 3.36D-03 NBF= 76 30 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 76 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/483225/Gau-20345.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=24448623. 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) = -307.710343732 A.U. after 1 cycles NFock= 1 Conv=0.59D-09 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 106 NOA= 24 NOB= 24 NVA= 82 NVB= 82 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=24454487. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. 36 vectors produced by pass 0 Test12= 5.47D-15 2.78D-09 XBig12= 3.63D+01 2.83D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.47D-15 2.78D-09 XBig12= 3.46D+00 5.09D-01. 36 vectors produced by pass 2 Test12= 5.47D-15 2.78D-09 XBig12= 4.67D-02 4.26D-02. 36 vectors produced by pass 3 Test12= 5.47D-15 2.78D-09 XBig12= 2.09D-04 3.67D-03. 36 vectors produced by pass 4 Test12= 5.47D-15 2.78D-09 XBig12= 3.38D-07 8.85D-05. 22 vectors produced by pass 5 Test12= 5.47D-15 2.78D-09 XBig12= 2.93D-10 2.90D-06. 3 vectors produced by pass 6 Test12= 5.47D-15 2.78D-09 XBig12= 1.48D-13 5.00D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 205 with 36 vectors. Isotropic polarizability for W= 0.000000 47.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19401 -19.13861 -10.31949 -10.20127 -10.18675 Alpha occ. eigenvalues -- -10.17876 -1.10259 -1.01262 -0.79968 -0.71986 Alpha occ. eigenvalues -- -0.62680 -0.57430 -0.49126 -0.48338 -0.47718 Alpha occ. eigenvalues -- -0.43385 -0.42029 -0.39689 -0.38212 -0.35533 Alpha occ. eigenvalues -- -0.34602 -0.33601 -0.31685 -0.27430 Alpha virt. eigenvalues -- 0.01193 0.07714 0.09085 0.13401 0.13903 Alpha virt. eigenvalues -- 0.15401 0.17501 0.18540 0.20057 0.21923 Alpha virt. eigenvalues -- 0.22712 0.26349 0.31515 0.35557 0.51809 Alpha virt. eigenvalues -- 0.53097 0.54502 0.54637 0.55864 0.62059 Alpha virt. eigenvalues -- 0.64686 0.66654 0.68404 0.68767 0.76635 Alpha virt. eigenvalues -- 0.79348 0.81525 0.84266 0.86001 0.87853 Alpha virt. eigenvalues -- 0.88260 0.90534 0.92230 0.94025 0.94605 Alpha virt. eigenvalues -- 0.95521 0.96667 0.98326 1.04758 1.09181 Alpha virt. eigenvalues -- 1.12084 1.25635 1.35969 1.40268 1.41745 Alpha virt. eigenvalues -- 1.46798 1.54385 1.60517 1.66504 1.70169 Alpha virt. eigenvalues -- 1.75744 1.77888 1.80194 1.83516 1.86433 Alpha virt. eigenvalues -- 1.92641 1.93989 1.95559 1.96741 2.03015 Alpha virt. eigenvalues -- 2.04748 2.10263 2.20553 2.30443 2.31813 Alpha virt. eigenvalues -- 2.34838 2.39812 2.45758 2.46871 2.58613 Alpha virt. eigenvalues -- 2.63398 2.64827 2.73111 2.87516 2.97795 Alpha virt. eigenvalues -- 3.10448 3.82525 4.07318 4.13092 4.26405 Alpha virt. eigenvalues -- 4.39001 4.54926 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.079598 0.357459 -0.041545 0.004302 -0.000031 0.000002 2 C 0.357459 4.946116 0.357753 -0.031062 0.002771 -0.000325 3 C -0.041545 0.357753 5.253815 0.326079 -0.098730 0.011276 4 C 0.004302 -0.031062 0.326079 4.318845 0.278551 -0.005562 5 O -0.000031 0.002771 -0.098730 0.278551 8.254538 0.213378 6 H 0.000002 -0.000325 0.011276 -0.005562 0.213378 0.363037 7 O 0.000429 0.005810 -0.089158 0.586728 -0.084591 0.011816 8 H -0.002308 -0.034075 0.355901 -0.023198 0.002297 -0.000339 9 H -0.002308 -0.034075 0.355901 -0.023198 0.002297 -0.000339 10 H -0.037585 0.383855 -0.039991 -0.002482 0.000067 -0.000003 11 H -0.037585 0.383855 -0.039991 -0.002482 0.000067 -0.000003 12 H 0.375709 -0.028286 0.003970 -0.000097 0.000000 -0.000000 13 H 0.375975 -0.033247 -0.004863 -0.000006 -0.000001 0.000000 14 H 0.375975 -0.033247 -0.004863 -0.000006 -0.000001 0.000000 7 8 9 10 11 12 1 C 0.000429 -0.002308 -0.002308 -0.037585 -0.037585 0.375709 2 C 0.005810 -0.034075 -0.034075 0.383855 0.383855 -0.028286 3 C -0.089158 0.355901 0.355901 -0.039991 -0.039991 0.003970 4 C 0.586728 -0.023198 -0.023198 -0.002482 -0.002482 -0.000097 5 O -0.084591 0.002297 0.002297 0.000067 0.000067 0.000000 6 H 0.011816 -0.000339 -0.000339 -0.000003 -0.000003 -0.000000 7 O 8.021878 0.000994 0.000994 0.003151 0.003151 0.000001 8 H 0.000994 0.553219 -0.030526 0.005124 -0.004443 -0.000041 9 H 0.000994 -0.030526 0.553219 -0.004443 0.005124 -0.000041 10 H 0.003151 0.005124 -0.004443 0.576291 -0.035056 -0.002643 11 H 0.003151 -0.004443 0.005124 -0.035056 0.576291 -0.002643 12 H 0.000001 -0.000041 -0.000041 -0.002643 -0.002643 0.565415 13 H -0.000002 -0.000320 0.004382 -0.004190 0.004908 -0.030448 14 H -0.000002 0.004382 -0.000320 0.004908 -0.004190 -0.030448 13 14 1 C 0.375975 0.375975 2 C -0.033247 -0.033247 3 C -0.004863 -0.004863 4 C -0.000006 -0.000006 5 O -0.000001 -0.000001 6 H 0.000000 0.000000 7 O -0.000002 -0.000002 8 H -0.000320 0.004382 9 H 0.004382 -0.000320 10 H -0.004190 0.004908 11 H 0.004908 -0.004190 12 H -0.030448 -0.030448 13 H 0.578012 -0.033141 14 H -0.033141 0.578012 Mulliken charges: 1 1 C -0.448087 2 C -0.243302 3 C -0.345554 4 C 0.573590 5 O -0.570615 6 H 0.407065 7 O -0.461198 8 H 0.173335 9 H 0.173335 10 H 0.152999 11 H 0.152999 12 H 0.149552 13 H 0.142941 14 H 0.142941 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012653 2 C 0.062695 3 C 0.001116 4 C 0.573590 5 O -0.163550 7 O -0.461198 APT charges: 1 1 C 0.096668 2 C 0.131488 3 C -0.004087 4 C 1.080239 5 O -0.705855 6 H 0.272693 7 O -0.700544 8 H -0.005938 9 H -0.005938 10 H -0.032815 11 H -0.032815 12 H -0.032377 13 H -0.030360 14 H -0.030360 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003570 2 C 0.065859 3 C -0.015962 4 C 1.080239 5 O -0.433162 7 O -0.700544 Electronic spatial extent (au): = 765.0324 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2516 Y= 1.3726 Z= -0.0000 Tot= 1.3955 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0375 YY= -40.9250 ZZ= -35.5619 XY= 2.0852 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1373 YY= -4.7502 ZZ= 0.6129 XY= 2.0852 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.8272 YYY= 3.1204 ZZZ= 0.0000 XYY= -3.3698 XXY= -14.9981 XXZ= 0.0000 XZZ= -4.5721 YZZ= -1.7292 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -590.1771 YYYY= -256.0376 ZZZZ= -52.1142 XXXY= -66.4407 XXXZ= 0.0000 YYYX= -107.6355 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -150.1867 XXZZ= -121.0546 YYZZ= -45.4855 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -32.5426 N-N= 2.376328346655D+02 E-N=-1.193705113331D+03 KE= 3.048934016608D+02 Symmetry A' KE= 2.906518967216D+02 Symmetry A" KE= 1.424150493919D+01 Exact polarizability: 56.141 2.984 49.233 -0.000 0.000 37.071 Approx polarizability: 66.595 -3.962 75.455 0.000 0.000 53.431 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.5190 -0.0004 0.0006 0.0009 1.4713 4.9941 Low frequencies --- 41.4262 98.1777 178.5939 Diagonal vibrational polarizability: 12.8278452 3.5323939 9.7661687 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 -- 41.4159 98.1776 178.5938 Red. masses -- 2.1019 2.5393 3.9406 Frc consts -- 0.0021 0.0144 0.0741 IR Inten -- 0.0403 0.1483 2.0556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.03 0.00 0.00 -0.19 0.10 -0.21 -0.00 2 6 -0.00 0.00 0.17 0.00 0.00 0.15 -0.15 0.04 -0.00 3 6 -0.00 0.00 -0.11 0.00 -0.00 0.25 -0.10 0.19 0.00 4 6 -0.00 0.00 -0.04 -0.00 -0.00 0.02 -0.00 0.09 -0.00 5 8 -0.00 -0.00 0.15 0.00 0.00 -0.11 -0.10 -0.16 -0.00 6 1 -0.00 -0.00 0.14 -0.00 0.00 -0.25 0.06 -0.28 -0.00 7 8 0.00 0.00 -0.14 -0.00 -0.00 -0.07 0.22 0.12 0.00 8 1 -0.11 0.19 -0.28 -0.01 -0.16 0.36 -0.10 0.18 0.01 9 1 0.11 -0.19 -0.28 0.01 0.16 0.36 -0.10 0.18 -0.01 10 1 0.08 -0.23 0.36 -0.12 -0.13 0.23 -0.27 0.01 0.01 11 1 -0.08 0.23 0.36 0.12 0.13 0.23 -0.27 0.01 -0.01 12 1 0.00 -0.00 0.19 0.00 0.00 -0.23 -0.01 -0.48 -0.00 13 1 0.09 -0.25 -0.22 -0.11 -0.18 -0.31 0.28 -0.18 -0.00 14 1 -0.09 0.25 -0.22 0.11 0.18 -0.31 0.28 -0.18 0.00 4 5 6 A" A' A' Frequencies -- 246.4781 344.0861 448.2138 Red. masses -- 1.0754 3.6227 4.4832 Frc consts -- 0.0385 0.2527 0.5306 IR Inten -- 0.0644 3.4439 13.6965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 0.30 0.06 0.00 -0.05 -0.07 0.00 2 6 -0.00 -0.00 -0.07 0.07 0.22 -0.00 -0.22 0.14 -0.00 3 6 -0.00 0.00 0.03 -0.05 0.01 -0.00 -0.16 0.05 0.00 4 6 0.00 0.00 0.00 -0.07 -0.08 -0.00 0.11 -0.14 0.00 5 8 0.00 -0.00 0.00 -0.07 -0.06 0.00 0.27 0.17 -0.00 6 1 0.00 -0.00 0.01 -0.06 -0.07 0.00 -0.06 0.43 -0.00 7 8 0.00 0.00 0.00 -0.19 -0.11 0.00 0.04 -0.16 -0.00 8 1 0.05 -0.09 0.11 -0.16 -0.01 -0.00 -0.32 -0.01 0.01 9 1 -0.05 0.09 0.11 -0.16 -0.01 0.00 -0.32 -0.01 -0.01 10 1 -0.01 0.07 -0.12 0.09 0.20 0.01 -0.28 0.11 0.01 11 1 0.01 -0.07 -0.12 0.09 0.20 -0.01 -0.28 0.11 -0.01 12 1 -0.00 -0.00 0.59 0.18 -0.25 0.00 -0.15 -0.31 -0.00 13 1 0.38 -0.28 -0.23 0.51 0.08 -0.01 0.11 -0.05 -0.00 14 1 -0.38 0.28 -0.23 0.51 0.08 0.01 0.11 -0.05 0.00 7 8 9 A" A' A" Frequencies -- 523.8304 633.3109 677.5411 Red. masses -- 1.6244 4.3793 1.2974 Frc consts -- 0.2626 1.0349 0.3509 IR Inten -- 20.1870 31.5603 93.0522 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.08 0.05 0.00 0.00 0.00 -0.00 2 6 0.00 0.00 -0.03 0.05 -0.01 -0.00 -0.00 -0.00 0.01 3 6 0.00 0.00 0.03 -0.11 -0.21 -0.00 -0.00 -0.00 0.05 4 6 0.00 0.00 0.22 -0.16 -0.09 0.00 -0.00 0.00 0.09 5 8 -0.00 -0.00 -0.02 -0.18 0.19 0.00 -0.00 0.00 -0.09 6 1 0.00 -0.00 -0.68 -0.55 0.49 -0.00 -0.00 0.00 0.89 7 8 -0.00 0.00 -0.06 0.29 -0.01 0.00 0.00 0.00 -0.05 8 1 0.08 0.39 -0.25 -0.13 -0.19 -0.02 -0.01 0.23 -0.12 9 1 -0.08 -0.39 -0.25 -0.13 -0.19 0.02 0.01 -0.23 -0.12 10 1 -0.05 0.07 -0.09 0.16 0.00 0.00 -0.07 0.11 -0.08 11 1 0.05 -0.07 -0.09 0.16 0.00 -0.00 0.07 -0.11 -0.08 12 1 -0.00 -0.00 0.04 0.05 -0.03 0.00 0.00 0.00 0.00 13 1 0.04 0.00 -0.00 0.14 0.05 -0.00 -0.01 -0.03 -0.02 14 1 -0.04 -0.00 -0.00 0.14 0.05 0.00 0.01 0.03 -0.02 10 11 12 A" A' A" Frequencies -- 757.4523 870.4337 895.7816 Red. masses -- 1.2175 2.7308 1.3589 Frc consts -- 0.4115 1.2190 0.6425 IR Inten -- 18.9104 9.8466 1.9770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.02 0.05 -0.03 -0.00 -0.00 -0.00 0.06 2 6 0.00 0.00 0.08 0.06 -0.06 -0.00 0.00 -0.00 0.02 3 6 -0.00 -0.00 0.03 0.05 0.29 0.00 0.00 0.00 -0.11 4 6 0.00 -0.00 -0.10 -0.03 -0.12 -0.00 -0.00 -0.00 0.12 5 8 -0.00 0.00 0.03 -0.08 0.04 0.00 -0.00 0.00 -0.02 6 1 -0.00 0.00 -0.13 -0.36 0.26 0.00 -0.00 0.00 0.03 7 8 0.00 0.00 0.03 0.03 -0.16 0.00 0.00 -0.00 -0.03 8 1 -0.23 0.12 -0.11 0.12 0.27 0.03 0.25 -0.26 0.14 9 1 0.23 -0.12 -0.11 0.12 0.27 -0.03 -0.25 0.26 0.14 10 1 -0.08 0.46 -0.28 -0.15 -0.09 -0.01 0.34 0.13 -0.03 11 1 0.08 -0.46 -0.28 -0.15 -0.09 0.01 -0.34 -0.13 -0.03 12 1 -0.00 -0.00 -0.12 0.25 0.45 0.00 0.00 0.00 -0.20 13 1 -0.17 -0.23 -0.14 -0.27 -0.04 0.03 -0.26 -0.31 -0.14 14 1 0.17 0.23 -0.14 -0.27 -0.04 -0.03 0.26 0.31 -0.14 13 14 15 A' A' A' Frequencies -- 937.4775 1057.7911 1122.2696 Red. masses -- 2.1183 2.3923 2.2666 Frc consts -- 1.0969 1.5771 1.6820 IR Inten -- 6.0172 4.6886 67.4608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.05 -0.00 -0.08 -0.20 -0.00 0.08 -0.06 -0.00 2 6 -0.00 0.13 0.00 0.22 0.14 0.00 -0.11 0.14 0.00 3 6 0.19 0.02 0.00 -0.09 0.02 -0.00 0.15 -0.12 -0.00 4 6 0.00 -0.04 -0.00 0.03 0.01 0.00 0.12 0.01 0.00 5 8 -0.09 0.02 -0.00 -0.01 0.01 -0.00 -0.12 0.06 -0.00 6 1 -0.13 0.06 0.00 0.07 -0.05 0.00 0.26 -0.24 0.00 7 8 0.02 -0.06 -0.00 -0.01 0.02 -0.00 0.01 -0.02 -0.00 8 1 0.34 0.06 0.00 -0.39 -0.04 -0.02 -0.05 -0.17 -0.01 9 1 0.34 0.06 -0.00 -0.39 -0.04 0.02 -0.05 -0.17 0.01 10 1 0.16 0.17 -0.00 0.30 0.16 0.00 -0.41 0.05 0.02 11 1 0.16 0.17 0.00 0.30 0.16 -0.00 -0.41 0.05 -0.02 12 1 -0.38 -0.57 0.00 0.03 0.08 0.00 0.24 0.36 0.00 13 1 0.17 -0.05 -0.04 -0.34 -0.22 0.01 -0.29 -0.04 0.05 14 1 0.17 -0.05 0.04 -0.34 -0.22 -0.01 -0.29 -0.04 -0.05 16 17 18 A" A' A" Frequencies -- 1137.7655 1179.6164 1266.2136 Red. masses -- 1.6248 2.4871 1.3302 Frc consts -- 1.2392 2.0390 1.2566 IR Inten -- 1.9488 217.1833 0.0854 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 -0.04 0.08 -0.00 0.00 0.00 -0.11 2 6 0.00 -0.00 -0.11 0.04 -0.14 0.00 -0.00 0.00 0.12 3 6 0.00 -0.00 0.14 -0.04 0.08 -0.00 -0.00 -0.00 -0.01 4 6 0.00 0.00 -0.13 0.21 0.01 0.00 -0.00 -0.00 -0.05 5 8 -0.00 0.00 0.02 -0.14 0.11 0.00 0.00 -0.00 0.01 6 1 0.00 -0.00 0.00 0.46 -0.39 -0.00 -0.00 0.00 0.00 7 8 -0.00 -0.00 0.02 0.00 -0.08 0.00 -0.00 0.00 0.01 8 1 0.34 0.37 -0.08 -0.35 -0.03 0.01 0.48 0.10 0.02 9 1 -0.34 -0.37 -0.08 -0.35 -0.03 -0.01 -0.48 -0.10 0.02 10 1 0.27 -0.20 0.08 0.08 -0.12 -0.01 0.21 0.29 -0.05 11 1 -0.27 0.20 0.08 0.08 -0.12 0.01 -0.21 -0.29 -0.05 12 1 0.00 -0.00 -0.15 -0.17 -0.25 0.00 0.00 0.00 0.19 13 1 -0.16 -0.22 -0.08 0.25 0.05 -0.05 0.15 0.26 0.08 14 1 0.16 0.22 -0.08 0.25 0.05 0.05 -0.15 -0.26 0.08 19 20 21 A' A" A' Frequencies -- 1305.9214 1338.9896 1375.7776 Red. masses -- 1.3540 1.0845 1.7683 Frc consts -- 1.3605 1.1457 1.9719 IR Inten -- 3.9517 0.0126 20.0430 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.00 -0.00 0.00 -0.05 0.04 -0.04 -0.00 2 6 -0.05 0.01 -0.00 0.00 -0.00 -0.03 -0.15 -0.03 -0.00 3 6 -0.11 -0.01 0.00 0.00 0.00 0.06 -0.03 0.00 0.00 4 6 -0.06 -0.00 0.00 -0.00 0.00 0.02 0.18 0.01 0.00 5 8 0.01 0.07 -0.00 0.00 0.00 -0.00 -0.05 -0.04 -0.00 6 1 0.53 -0.38 0.00 0.00 -0.00 0.00 -0.42 0.29 0.00 7 8 0.03 -0.05 -0.00 0.00 -0.00 -0.00 -0.03 0.03 -0.00 8 1 0.40 0.13 0.00 -0.38 0.00 -0.02 0.07 -0.05 0.05 9 1 0.40 0.13 -0.00 0.38 -0.00 -0.02 0.07 -0.05 -0.05 10 1 0.27 0.09 -0.01 0.57 0.06 0.01 0.51 0.15 -0.02 11 1 0.27 0.09 0.01 -0.57 -0.06 0.01 0.51 0.15 0.02 12 1 0.09 0.13 0.00 -0.00 -0.00 0.04 0.13 0.19 -0.00 13 1 -0.06 0.01 0.04 0.08 0.11 0.02 -0.05 0.07 0.08 14 1 -0.06 0.01 -0.04 -0.08 -0.11 0.02 -0.05 0.07 -0.08 22 23 24 A' A' A' Frequencies -- 1438.8287 1444.1057 1490.7860 Red. masses -- 1.9861 1.2599 1.0851 Frc consts -- 2.4226 1.5481 1.4209 IR Inten -- 51.4617 2.2616 11.9999 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.11 -0.10 0.00 -0.00 -0.00 -0.00 2 6 -0.12 -0.05 0.00 0.04 0.02 0.00 -0.02 0.00 0.00 3 6 0.19 0.06 -0.00 -0.01 -0.01 -0.00 0.02 -0.08 0.00 4 6 -0.17 -0.02 -0.00 0.01 0.00 -0.00 0.02 0.01 0.00 5 8 0.04 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 1 0.24 -0.16 -0.00 -0.02 0.01 -0.00 -0.04 0.03 0.00 7 8 0.03 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 8 1 -0.48 -0.11 -0.00 0.04 -0.01 0.01 -0.13 0.52 -0.44 9 1 -0.48 -0.11 0.00 0.04 -0.01 -0.01 -0.13 0.52 0.44 10 1 0.34 0.12 -0.05 -0.11 -0.02 0.01 0.05 -0.07 0.06 11 1 0.34 0.12 0.05 -0.11 -0.02 -0.01 0.05 -0.07 -0.06 12 1 0.07 0.13 -0.00 0.17 0.53 -0.00 0.01 0.04 0.00 13 1 0.05 0.11 0.09 0.47 0.26 0.18 0.02 -0.00 -0.00 14 1 0.05 0.11 -0.09 0.47 0.26 -0.18 0.02 -0.00 0.00 25 26 27 A' A" A' Frequencies -- 1519.4878 1530.5434 1538.1627 Red. masses -- 1.0573 1.0407 1.0771 Frc consts -- 1.4382 1.4364 1.5014 IR Inten -- 2.8641 6.3668 4.8405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.00 -0.00 -0.05 0.03 -0.03 0.00 2 6 0.00 -0.06 0.00 0.00 -0.00 -0.02 0.04 -0.05 0.00 3 6 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 5 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 1 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 7 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 1 -0.00 0.05 -0.05 -0.02 -0.00 -0.00 0.00 0.06 -0.05 9 1 -0.00 0.05 0.05 0.02 0.00 -0.00 0.00 0.06 0.05 10 1 -0.10 0.43 -0.36 -0.02 -0.03 -0.00 -0.13 0.27 -0.25 11 1 -0.10 0.43 0.36 0.02 0.03 -0.00 -0.13 0.27 0.25 12 1 0.07 0.20 -0.00 0.00 0.00 0.71 -0.10 -0.30 -0.00 13 1 0.13 -0.28 -0.22 -0.49 0.03 0.05 -0.18 0.39 0.32 14 1 0.13 -0.28 0.22 0.49 -0.03 0.05 -0.18 0.39 -0.32 28 29 30 A' A' A' Frequencies -- 1847.0774 3041.3727 3044.1331 Red. masses -- 9.5948 1.0450 1.0525 Frc consts -- 19.2866 5.6949 5.7464 IR Inten -- 250.6271 19.0078 13.3671 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 0.02 0.03 -0.00 -0.01 -0.03 0.00 2 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.00 3 6 -0.01 -0.05 -0.00 0.01 -0.04 -0.00 0.01 -0.05 0.00 4 6 -0.06 0.71 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 8 0.02 -0.06 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 1 -0.38 0.29 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 8 0.06 -0.44 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 1 -0.09 -0.14 0.06 -0.06 0.24 0.34 -0.08 0.31 0.44 9 1 -0.09 -0.14 -0.06 -0.06 0.24 -0.34 -0.08 0.31 -0.44 10 1 0.03 0.03 0.01 0.01 -0.02 -0.03 0.02 -0.09 -0.13 11 1 0.03 0.03 -0.01 0.01 -0.02 0.03 0.02 -0.09 0.13 12 1 0.02 0.03 0.00 -0.35 0.16 0.00 0.25 -0.11 -0.00 13 1 -0.01 -0.01 -0.00 0.05 -0.28 0.41 -0.04 0.22 -0.31 14 1 -0.01 -0.01 0.00 0.05 -0.28 -0.41 -0.04 0.22 0.31 31 32 33 A' A" A" Frequencies -- 3063.1573 3070.1340 3090.6471 Red. masses -- 1.0607 1.1001 1.1029 Frc consts -- 5.8639 6.1094 6.2069 IR Inten -- 23.7626 3.2339 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.07 2 6 0.01 -0.07 -0.00 0.00 -0.00 0.04 -0.00 0.00 0.06 3 6 0.00 -0.01 0.00 0.00 -0.00 -0.08 0.00 0.00 0.04 4 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 1 -0.02 0.09 0.12 -0.10 0.38 0.50 0.04 -0.16 -0.21 9 1 -0.02 0.09 -0.12 0.10 -0.38 0.50 -0.04 0.16 -0.21 10 1 -0.08 0.39 0.55 0.03 -0.17 -0.23 0.06 -0.25 -0.34 11 1 -0.08 0.39 -0.55 -0.03 0.17 -0.23 -0.06 0.25 -0.34 12 1 0.14 -0.06 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 13 1 -0.00 0.01 -0.01 0.01 -0.05 0.07 0.05 -0.29 0.40 14 1 -0.00 0.01 0.01 -0.01 0.05 0.07 -0.05 0.29 0.40 34 35 36 A" A' A' Frequencies -- 3113.8112 3117.0920 3685.0913 Red. masses -- 1.1040 1.1010 1.0640 Frc consts -- 6.3066 6.3029 8.5130 IR Inten -- 64.5061 37.2823 40.6953 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.06 -0.07 0.06 0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 -0.06 -0.00 0.01 0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 4 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 5 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.05 0.00 6 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.64 0.76 -0.00 7 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 1 -0.03 0.09 0.12 0.00 -0.01 -0.01 0.00 -0.00 -0.00 9 1 0.03 -0.09 0.12 0.00 -0.01 0.01 0.00 -0.00 0.00 10 1 -0.06 0.29 0.38 0.01 -0.05 -0.08 -0.00 0.00 0.00 11 1 0.06 -0.29 0.38 0.01 -0.05 0.08 -0.00 0.00 -0.00 12 1 0.00 -0.00 -0.01 0.80 -0.33 -0.00 0.00 -0.00 0.00 13 1 0.05 -0.29 0.39 0.02 -0.18 0.27 0.00 0.00 0.00 14 1 -0.05 0.29 0.39 0.02 -0.18 -0.27 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 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 88.05243 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 201.053186 992.317615 1160.106410 X 0.933506 -0.358562 0.000000 Y 0.358562 0.933506 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.43080 0.08728 0.07466 Rotational constants (GHZ): 8.97644 1.81871 1.55567 Zero-point vibrational energy 313849.7 (Joules/Mol) 75.01187 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 59.59 141.26 256.96 354.63 495.06 (Kelvin) 644.88 753.68 911.19 974.83 1089.80 1252.36 1288.83 1348.82 1521.93 1614.70 1636.99 1697.20 1821.80 1878.93 1926.51 1979.44 2070.15 2077.75 2144.91 2186.20 2202.11 2213.07 2657.53 4375.86 4379.83 4407.20 4417.24 4446.75 4480.08 4484.80 5302.02 Zero-point correction= 0.119539 (Hartree/Particle) Thermal correction to Energy= 0.126573 Thermal correction to Enthalpy= 0.127517 Thermal correction to Gibbs Free Energy= 0.087866 Sum of electronic and zero-point Energies= -307.590805 Sum of electronic and thermal Energies= -307.583771 Sum of electronic and thermal Enthalpies= -307.582827 Sum of electronic and thermal Free Energies= -307.622478 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.426 23.825 83.453 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.339 Rotational 0.889 2.981 26.940 Vibrational 77.648 17.863 17.175 Vibration 1 0.594 1.981 5.190 Vibration 2 0.604 1.950 3.490 Vibration 3 0.629 1.869 2.343 Vibration 4 0.661 1.769 1.756 Vibration 5 0.723 1.587 1.193 Vibration 6 0.807 1.365 0.801 Vibration 7 0.879 1.197 0.601 Q Log10(Q) Ln(Q) Total Bot 0.384243D-40 -40.415394 -93.059884 Total V=0 0.370418D+15 14.568692 33.545654 Vib (Bot) 0.687012D-53 -53.163036 -122.412413 Vib (Bot) 1 0.499518D+01 0.698551 1.608474 Vib (Bot) 2 0.209110D+01 0.320375 0.737690 Vib (Bot) 3 0.112517D+01 0.051216 0.117930 Vib (Bot) 4 0.793154D+00 -0.100642 -0.231737 Vib (Bot) 5 0.538247D+00 -0.269018 -0.619438 Vib (Bot) 6 0.383155D+00 -0.416626 -0.959316 Vib (Bot) 7 0.307057D+00 -0.512781 -1.180721 Vib (V=0) 0.662295D+02 1.821051 4.193125 Vib (V=0) 1 0.552015D+01 0.741951 1.708404 Vib (V=0) 2 0.265005D+01 0.423253 0.974577 Vib (V=0) 3 0.173126D+01 0.238362 0.548849 Vib (V=0) 4 0.143760D+01 0.157638 0.362975 Vib (V=0) 5 0.123465D+01 0.091544 0.210787 Vib (V=0) 6 0.112993D+01 0.053050 0.122153 Vib (V=0) 7 0.108676D+01 0.036133 0.083198 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.324763D+08 7.511566 17.296020 Rotational 0.172217D+06 5.236075 12.056509 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024191 0.000000000 -0.000024957 2 6 -0.000016885 0.000000000 0.000015823 3 6 0.000009167 -0.000000000 -0.000011715 4 6 0.000043254 0.000000000 0.000009961 5 8 -0.000089004 -0.000000000 -0.000025268 6 1 0.000017389 0.000000000 0.000066529 7 8 0.000045347 0.000000000 0.000003034 8 1 -0.000004099 0.000002397 -0.000003996 9 1 -0.000004099 -0.000002397 -0.000003996 10 1 0.000002490 -0.000002359 -0.000004450 11 1 0.000002490 0.000002359 -0.000004450 12 1 0.000009319 0.000000000 0.000003243 13 1 0.000004411 0.000002042 -0.000009879 14 1 0.000004411 -0.000002042 -0.000009879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089004 RMS 0.000021695 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063981 RMS 0.000019872 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 --- 0.00055 0.00208 0.00259 0.02236 0.03345 Eigenvalues --- 0.03719 0.04004 0.04297 0.04738 0.04763 Eigenvalues --- 0.04964 0.07199 0.07978 0.10186 0.12656 Eigenvalues --- 0.13035 0.13820 0.15509 0.16353 0.18607 Eigenvalues --- 0.19767 0.22628 0.25153 0.29204 0.30572 Eigenvalues --- 0.32901 0.33247 0.33530 0.33537 0.33772 Eigenvalues --- 0.34254 0.34600 0.34921 0.40426 0.49535 Eigenvalues --- 0.89053 Angle between quadratic step and forces= 26.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018056 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.68D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89350 0.00004 0.00000 0.00013 0.00013 2.89363 R2 2.07007 -0.00001 0.00000 -0.00003 -0.00003 2.07004 R3 2.07318 0.00001 0.00000 0.00002 0.00002 2.07320 R4 2.07318 0.00001 0.00000 0.00002 0.00002 2.07320 R5 2.89114 0.00003 0.00000 0.00010 0.00010 2.89124 R6 2.07166 -0.00000 0.00000 -0.00002 -0.00002 2.07164 R7 2.07166 -0.00000 0.00000 -0.00002 -0.00002 2.07164 R8 2.85921 0.00005 0.00000 0.00016 0.00016 2.85937 R9 2.07621 -0.00000 0.00000 -0.00001 -0.00001 2.07620 R10 2.07621 -0.00000 0.00000 -0.00001 -0.00001 2.07620 R11 2.56795 -0.00005 0.00000 -0.00017 -0.00017 2.56778 R12 2.28877 -0.00004 0.00000 -0.00001 -0.00001 2.28875 R13 1.84382 0.00006 0.00000 0.00012 0.00012 1.84393 A1 1.93774 -0.00000 0.00000 -0.00008 -0.00008 1.93766 A2 1.94444 0.00001 0.00000 0.00007 0.00007 1.94451 A3 1.94444 0.00001 0.00000 0.00007 0.00007 1.94451 A4 1.87870 -0.00000 0.00000 -0.00001 -0.00001 1.87869 A5 1.87870 -0.00000 0.00000 -0.00001 -0.00001 1.87869 A6 1.87668 -0.00001 0.00000 -0.00005 -0.00005 1.87663 A7 1.96146 0.00003 0.00000 0.00013 0.00013 1.96159 A8 1.92256 -0.00001 0.00000 -0.00007 -0.00007 1.92250 A9 1.92256 -0.00001 0.00000 -0.00007 -0.00007 1.92250 A10 1.90324 -0.00001 0.00000 -0.00001 -0.00001 1.90322 A11 1.90324 -0.00001 0.00000 -0.00001 -0.00001 1.90322 A12 1.84712 0.00001 0.00000 0.00002 0.00002 1.84714 A13 1.97652 0.00001 0.00000 -0.00001 -0.00001 1.97651 A14 1.94163 -0.00001 0.00000 -0.00005 -0.00005 1.94159 A15 1.94163 -0.00001 0.00000 -0.00005 -0.00005 1.94159 A16 1.87972 0.00000 0.00000 0.00005 0.00005 1.87976 A17 1.87972 0.00000 0.00000 0.00005 0.00005 1.87976 A18 1.83781 0.00000 0.00000 0.00001 0.00001 1.83782 A19 1.94518 0.00005 0.00000 0.00018 0.00018 1.94536 A20 2.20322 0.00001 0.00000 -0.00004 -0.00004 2.20318 A21 2.13479 -0.00006 0.00000 -0.00014 -0.00014 2.13465 A22 1.84792 0.00004 0.00000 0.00020 0.00020 1.84813 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.01559 0.00000 0.00000 0.00003 0.00003 -1.01556 D3 1.01559 -0.00000 0.00000 -0.00003 -0.00003 1.01556 D4 -1.04786 -0.00000 0.00000 -0.00001 -0.00001 -1.04787 D5 1.07815 0.00000 0.00000 0.00001 0.00001 1.07816 D6 3.10932 -0.00000 0.00000 -0.00004 -0.00004 3.10928 D7 1.04786 0.00000 0.00000 0.00001 0.00001 1.04787 D8 -3.10932 0.00000 0.00000 0.00004 0.00004 -3.10928 D9 -1.07815 -0.00000 0.00000 -0.00001 -0.00001 -1.07816 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.02155 0.00000 0.00000 0.00002 0.00002 -1.02152 D12 1.02155 -0.00000 0.00000 -0.00002 -0.00002 1.02152 D13 1.00463 -0.00000 0.00000 0.00000 0.00000 1.00463 D14 3.12467 0.00000 0.00000 0.00003 0.00003 3.12470 D15 -1.11542 -0.00000 0.00000 -0.00002 -0.00002 -1.11544 D16 -1.00463 0.00000 0.00000 -0.00000 -0.00000 -1.00463 D17 1.11542 0.00000 0.00000 0.00002 0.00002 1.11544 D18 -3.12467 -0.00000 0.00000 -0.00003 -0.00003 -3.12470 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.98711 0.00000 0.00000 0.00003 0.00003 0.98714 D22 -2.15448 0.00000 0.00000 0.00003 0.00003 -2.15445 D23 -0.98711 -0.00000 0.00000 -0.00003 -0.00003 -0.98714 D24 2.15448 -0.00000 0.00000 -0.00003 -0.00003 2.15445 D25 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000668 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-3.517477D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5312 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0954 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0971 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0971 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5299 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0963 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0963 -DE/DX = 0.0 ! ! R8 R(3,4) 1.513 -DE/DX = 0.0001 ! ! R9 R(3,8) 1.0987 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0987 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3589 -DE/DX = -0.0001 ! ! R12 R(4,7) 1.2112 -DE/DX = 0.0 ! ! R13 R(5,6) 0.9757 -DE/DX = 0.0001 ! ! A1 A(2,1,12) 111.0241 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.4085 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.4085 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.6416 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.6416 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.526 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3835 -DE/DX = 0.0 ! ! A8 A(1,2,10) 110.1548 -DE/DX = 0.0 ! ! A9 A(1,2,11) 110.1548 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.0475 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.0475 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.8321 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.2463 -DE/DX = 0.0 ! ! A14 A(2,3,8) 111.2474 -DE/DX = 0.0 ! ! A15 A(2,3,9) 111.2474 -DE/DX = 0.0 ! ! A16 A(4,3,8) 107.6998 -DE/DX = 0.0 ! ! A17 A(4,3,9) 107.6998 -DE/DX = 0.0 ! ! A18 A(8,3,9) 105.2989 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.4508 -DE/DX = 0.0001 ! ! A20 A(3,4,7) 126.2349 -DE/DX = 0.0 ! ! A21 A(5,4,7) 122.3143 -DE/DX = -0.0001 ! ! A22 A(4,5,6) 105.8782 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -58.1888 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 58.1888 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -60.0379 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) 61.7733 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 178.1509 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 60.0379 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) -178.1509 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -61.7733 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -58.5302 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 58.5302 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) 57.5608 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) 179.0305 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) -63.909 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -57.5608 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) 63.909 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -179.0305 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,7) 0.0 -DE/DX = 0.0 ! ! D21 D(8,3,4,5) 56.5574 -DE/DX = 0.0 ! ! D22 D(8,3,4,7) -123.4426 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -56.5574 -DE/DX = 0.0 ! ! D24 D(9,3,4,7) 123.4426 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D26 D(7,4,5,6) 0.0 -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 0.549034D+00 0.139551D+01 0.465490D+01 x 0.444677D+00 0.113026D+01 0.377013D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.322026D+00 -0.818507D+00 -0.273025D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.474817D+02 0.703607D+01 0.782868D+01 aniso 0.175034D+02 0.259374D+01 0.288592D+01 xx 0.498632D+02 0.738897D+01 0.822134D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.370707D+02 0.549331D+01 0.611213D+01 zx 0.358549D+01 0.531315D+00 0.591168D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.555112D+02 0.822592D+01 0.915257D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.04625066 0.00000000 0.02307268 6 2.37524241 0.00000000 -1.69394064 6 4.84776449 0.00000000 -0.19549236 6 7.17444555 0.00000000 -1.85731363 8 9.32779305 0.00000000 -0.45821363 1 10.71704114 0.00000000 -1.67050325 8 7.20235865 0.00000000 -4.14591127 1 4.96765074 1.65045971 1.05840580 1 4.96765074 -1.65045971 1.05840580 1 2.34146126 -1.65267222 -2.94266212 1 2.34146126 1.65267222 -2.94266212 1 -1.69813035 -0.00000000 -1.09151928 1 0.00916438 -1.67218022 1.24802030 1 0.00916438 1.67218022 1.24802030 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.549034D+00 0.139551D+01 0.465490D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.549034D+00 0.139551D+01 0.465490D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.474817D+02 0.703607D+01 0.782868D+01 aniso 0.175034D+02 0.259374D+01 0.288592D+01 xx 0.569748D+02 0.844279D+01 0.939387D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.370707D+02 0.549331D+01 0.611213D+01 zx -0.156453D+01 -0.231839D+00 -0.257956D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.483997D+02 0.717210D+01 0.798003D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C4H8O2\JZHOU\29-Apr-2020\0\\ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\ C4H8O2\\0,1\C,0.0242440601,0.,0.0126615164\C,0.0112111541,0.,1.5437798 589\C,1.4208569388,0.,2.1384030224\C,1.4307618654,0.,3.6514005658\O,2. 6987624421,0.,4.1400628032\H,2.610374827,0.,5.1117563644\O,0.458544617 4,0.,4.37369645\H,1.9954812477,-0.8733856655,1.8006020769\H,1.99548124 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R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 3 minutes 26.6 seconds. Elapsed time: 0 days 0 hours 3 minutes 26.7 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 29 19:48:01 2020.