Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385195/Gau-314522.inp" -scrdir="/scratch/webmo-1704971/385195/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 314523. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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 21-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- C5H6O2 ethyl propiolate ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 1.25855 -0.8875 0. H 1.25936 -1.51681 -0.88998 H 2.14772 -0.25704 0. H 1.25936 -1.51681 0.88998 O -0.00112 0.86602 1.22474 C -1.12736 1.82792 1.46212 C -1.1285 2.71704 2.71952 C -1.1294 3.41055 3.7003 H -1.13021 4.03986 4.59028 O -2.08371 1.9094 0.62285 H -0.88917 -0.63046 0. H -0.00081 0.62931 -0.88998 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(1,6) 1.5 estimate D2E/DX2 ! ! R3 R(1,12) 1.09 estimate D2E/DX2 ! ! R4 R(1,13) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! R8 R(6,7) 1.5 estimate D2E/DX2 ! ! R9 R(7,8) 1.54 estimate D2E/DX2 ! ! R10 R(7,11) 1.275 estimate D2E/DX2 ! ! R11 R(8,9) 1.2012 estimate D2E/DX2 ! ! R12 R(9,10) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,12) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(12,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A14 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,7,11) 120.0 estimate D2E/DX2 ! ! A16 A(8,7,11) 120.0 estimate D2E/DX2 ! ! A17 L(7,8,9,4,-1) 180.0 estimate D2E/DX2 ! ! A18 L(8,9,10,4,-1) 180.0 estimate D2E/DX2 ! ! A19 L(7,8,9,4,-2) 180.0 estimate D2E/DX2 ! ! A20 L(8,9,10,4,-2) 180.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(12,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(12,1,2,4) 180.0 estimate D2E/DX2 ! ! D6 D(12,1,2,5) -60.0 estimate D2E/DX2 ! ! D7 D(13,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(13,1,2,4) 60.0 estimate D2E/DX2 ! ! D9 D(13,1,2,5) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D11 D(12,1,6,7) -60.0 estimate D2E/DX2 ! ! D12 D(13,1,6,7) 60.0 estimate D2E/DX2 ! ! D13 D(1,6,7,8) -180.0 estimate D2E/DX2 ! ! D14 D(1,6,7,11) 0.0 estimate D2E/DX2 ! ! D15 D(6,7,8,11) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 57 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 1.258550 -0.887498 0.000000 3 1 0 1.259361 -1.516809 -0.889981 4 1 0 2.147719 -0.257040 0.000000 5 1 0 1.259361 -1.516809 0.889981 6 8 0 -0.001116 0.866025 1.224745 7 6 0 -1.127357 1.827917 1.462117 8 6 0 -1.128503 2.717035 2.719522 9 6 0 -1.129396 3.410548 3.700298 10 1 0 -1.130207 4.039859 4.590279 11 8 0 -2.083713 1.909404 0.622851 12 1 0 -0.889170 -0.630458 0.000000 13 1 0 -0.000811 0.629311 -0.889981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 O 1.500000 2.482257 3.426188 2.716389 2.716389 7 C 2.598076 3.899207 4.734552 4.148609 4.148609 8 C 4.006445 5.107493 6.054407 5.193703 5.193703 9 C 5.157478 6.153673 7.145325 6.154908 6.154908 10 H 6.218400 7.145325 8.162099 7.090755 7.090755 11 O 2.894067 4.402422 5.020332 4.794417 4.794417 12 H 1.090000 2.163046 2.488748 3.059760 2.488748 13 H 1.090000 2.163046 2.488748 2.488748 3.059760 6 7 8 9 10 6 O 0.000000 7 C 1.500000 0.000000 8 C 2.632793 1.540000 0.000000 9 C 3.725047 2.741200 1.201200 0.000000 10 H 4.761816 3.831200 2.291200 1.090000 0.000000 11 O 2.405852 1.275000 2.441460 3.554551 4.603097 12 H 2.127933 2.870214 4.319583 5.484491 6.552910 13 H 2.127933 2.870214 4.319583 5.484491 6.552910 11 12 13 11 O 0.000000 12 H 2.875026 0.000000 13 H 2.875026 1.779963 0.000000 Stoichiometry C5H6O2 Framework group CS[SG(C5H2O2),X(H4)] Deg. of freedom 21 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 -0.593080 -1.758815 -0.000000 2 6 0 -2.045006 -2.272149 -0.000000 3 1 0 -2.045006 -3.362149 -0.000000 4 1 0 -2.558837 -1.908815 0.889981 5 1 0 -2.558837 -1.908815 -0.889981 6 8 0 -0.593080 -0.258815 -0.000000 7 6 0 0.705958 0.491185 0.000000 8 6 0 0.705958 2.031185 0.000000 9 6 0 0.705958 3.232385 0.000000 10 1 0 0.705958 4.322385 0.000000 11 8 0 1.810141 -0.146315 -0.000000 12 1 0 -0.079249 -2.122149 -0.889981 13 1 0 -0.079249 -2.122149 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4736608 1.2615636 1.0700876 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 169 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 155 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 258.4108522545 Hartrees. NAtoms= 13 NActive= 13 NUniq= 11 SFac= 1.40D+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= 225 RedAO= T EigKep= 1.16D-05 NBF= 155 70 NBsUse= 224 1.00D-06 EigRej= 9.85D-07 NBFU= 154 70 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (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'. 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) = -344.597028497 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (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 -- -19.17884 -19.14605 -10.36335 -10.24226 -10.22222 Alpha occ. eigenvalues -- -10.21328 -10.17928 -1.06732 -1.00503 -0.79584 Alpha occ. eigenvalues -- -0.77279 -0.67331 -0.61940 -0.55747 -0.52924 Alpha occ. eigenvalues -- -0.48944 -0.47740 -0.42671 -0.41666 -0.41301 Alpha occ. eigenvalues -- -0.38052 -0.36134 -0.32790 -0.32000 -0.31165 Alpha occ. eigenvalues -- -0.29551 Alpha virt. eigenvalues -- -0.08024 -0.01338 0.00339 0.01042 0.02808 Alpha virt. eigenvalues -- 0.03245 0.03632 0.04780 0.05477 0.05808 Alpha virt. eigenvalues -- 0.06673 0.07385 0.08016 0.08952 0.10147 Alpha virt. eigenvalues -- 0.11891 0.12313 0.13051 0.13101 0.14953 Alpha virt. eigenvalues -- 0.15018 0.16785 0.17273 0.18076 0.18568 Alpha virt. eigenvalues -- 0.18743 0.20181 0.21567 0.22161 0.23494 Alpha virt. eigenvalues -- 0.24885 0.24950 0.26083 0.27608 0.29249 Alpha virt. eigenvalues -- 0.29599 0.30972 0.34043 0.35191 0.36474 Alpha virt. eigenvalues -- 0.37499 0.39055 0.41074 0.44238 0.47278 Alpha virt. eigenvalues -- 0.47471 0.50656 0.51331 0.53721 0.54850 Alpha virt. eigenvalues -- 0.55278 0.55774 0.57578 0.58123 0.59874 Alpha virt. eigenvalues -- 0.61344 0.62563 0.62896 0.65815 0.67125 Alpha virt. eigenvalues -- 0.68506 0.68744 0.70062 0.70682 0.71847 Alpha virt. eigenvalues -- 0.74810 0.75863 0.78212 0.78997 0.82295 Alpha virt. eigenvalues -- 0.86407 0.87958 0.90882 0.92486 0.93680 Alpha virt. eigenvalues -- 0.95919 0.97782 0.98590 0.99675 1.05946 Alpha virt. eigenvalues -- 1.06765 1.07728 1.10434 1.14082 1.15311 Alpha virt. eigenvalues -- 1.17098 1.17270 1.19475 1.20483 1.24757 Alpha virt. eigenvalues -- 1.25464 1.30171 1.32836 1.36610 1.39272 Alpha virt. eigenvalues -- 1.42582 1.43932 1.52641 1.53540 1.55653 Alpha virt. eigenvalues -- 1.56077 1.62829 1.67634 1.70130 1.71101 Alpha virt. eigenvalues -- 1.73147 1.77620 1.83851 1.90618 1.94051 Alpha virt. eigenvalues -- 1.97800 1.99391 2.01873 2.03237 2.07034 Alpha virt. eigenvalues -- 2.13715 2.17453 2.19609 2.22224 2.27007 Alpha virt. eigenvalues -- 2.29841 2.34117 2.36631 2.40710 2.44106 Alpha virt. eigenvalues -- 2.44117 2.49329 2.52595 2.59919 2.65923 Alpha virt. eigenvalues -- 2.66006 2.70383 2.72762 2.78015 2.83353 Alpha virt. eigenvalues -- 2.85419 2.90076 2.92443 2.95463 2.97667 Alpha virt. eigenvalues -- 3.13005 3.14583 3.16728 3.18117 3.19510 Alpha virt. eigenvalues -- 3.19904 3.22790 3.24152 3.26626 3.27871 Alpha virt. eigenvalues -- 3.33880 3.34565 3.35819 3.36295 3.40611 Alpha virt. eigenvalues -- 3.41147 3.42259 3.45626 3.50804 3.52353 Alpha virt. eigenvalues -- 3.54142 3.56139 3.59844 3.61913 3.74236 Alpha virt. eigenvalues -- 3.86214 3.88488 3.92704 3.97190 4.06778 Alpha virt. eigenvalues -- 4.18421 4.21668 4.23660 4.39834 4.71108 Alpha virt. eigenvalues -- 4.97016 5.03337 5.17730 5.23655 5.49061 Alpha virt. eigenvalues -- 5.84547 6.73970 6.82951 6.90906 6.94397 Alpha virt. eigenvalues -- 6.97475 7.04133 7.15296 7.22249 7.37691 Alpha virt. eigenvalues -- 7.45291 23.40987 23.86609 23.90526 24.00744 Alpha virt. eigenvalues -- 24.67761 49.92579 49.96008 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.177951 0.071779 -0.033581 -0.035853 -0.035853 0.144333 2 C 0.071779 5.231402 0.399201 0.412734 0.412734 -0.038918 3 H -0.033581 0.399201 0.552573 -0.026811 -0.026811 0.008393 4 H -0.035853 0.412734 -0.026811 0.553725 -0.028733 -0.001329 5 H -0.035853 0.412734 -0.026811 -0.028733 0.553725 -0.001329 6 O 0.144333 -0.038918 0.008393 -0.001329 -0.001329 8.218906 7 C -0.081407 0.029516 0.003076 -0.002049 -0.002049 0.250521 8 C -0.152788 0.012026 0.000969 0.000113 0.000113 -0.076917 9 C 0.037236 -0.002872 -0.000086 -0.000054 -0.000054 0.017979 10 H 0.000254 0.000018 -0.000000 0.000000 0.000000 0.000022 11 O -0.037478 0.014578 0.000251 -0.000120 -0.000120 -0.049216 12 H 0.421809 -0.042334 -0.003371 0.007113 -0.007256 -0.031690 13 H 0.421809 -0.042334 -0.003371 -0.007256 0.007113 -0.031690 7 8 9 10 11 12 1 C -0.081407 -0.152788 0.037236 0.000254 -0.037478 0.421809 2 C 0.029516 0.012026 -0.002872 0.000018 0.014578 -0.042334 3 H 0.003076 0.000969 -0.000086 -0.000000 0.000251 -0.003371 4 H -0.002049 0.000113 -0.000054 0.000000 -0.000120 0.007113 5 H -0.002049 0.000113 -0.000054 0.000000 -0.000120 -0.007256 6 O 0.250521 -0.076917 0.017979 0.000022 -0.049216 -0.031690 7 C 5.207308 -0.403969 0.411062 0.012418 0.423401 -0.004471 8 C -0.403969 6.129651 0.065108 -0.063145 -0.047259 0.005468 9 C 0.411062 0.065108 5.375644 0.433389 0.016170 -0.000823 10 H 0.012418 -0.063145 0.433389 0.446688 -0.000095 0.000000 11 O 0.423401 -0.047259 0.016170 -0.000095 8.067940 0.000972 12 H -0.004471 0.005468 -0.000823 0.000000 0.000972 0.564763 13 H -0.004471 0.005468 -0.000823 0.000000 0.000972 -0.041854 13 1 C 0.421809 2 C -0.042334 3 H -0.003371 4 H -0.007256 5 H 0.007113 6 O -0.031690 7 C -0.004471 8 C 0.005468 9 C -0.000823 10 H 0.000000 11 O 0.000972 12 H -0.041854 13 H 0.564763 Mulliken charges: 1 1 C 0.101789 2 C -0.457529 3 H 0.129566 4 H 0.128518 5 H 0.128518 6 O -0.409066 7 C 0.161113 8 C 0.525163 9 C -0.351875 10 H 0.170450 11 O -0.389994 12 H 0.131673 13 H 0.131673 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.365135 2 C -0.070925 6 O -0.409066 7 C 0.161113 8 C 0.525163 9 C -0.181425 11 O -0.389994 Electronic spatial extent (au): = 1055.2990 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8882 Y= 0.3195 Z= -0.0000 Tot= 1.9150 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5961 YY= -25.8696 ZZ= -41.5243 XY= 4.2906 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.2661 YY= 12.4604 ZZ= -3.1943 XY= 4.2906 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.3872 YYY= 40.0297 ZZZ= -0.0000 XYY= 3.6733 XXY= -5.8830 XXZ= -0.0000 XZZ= -0.3255 YZZ= -6.1480 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -463.2032 YYYY= -642.2838 ZZZZ= -56.8391 XXXY= -197.8563 XXXZ= 0.0000 YYYX= -141.5434 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -234.4883 XXZZ= -80.5057 YYZZ= -178.0998 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -66.7355 N-N= 2.584108522545D+02 E-N=-1.321915729722D+03 KE= 3.424089004865D+02 Symmetry A' KE= 3.276710603168D+02 Symmetry A" KE= 1.473784016970D+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 -0.001824860 0.006185380 0.006933880 2 6 -0.010108255 0.015845424 0.012339392 3 1 -0.001354441 0.000379356 -0.000814992 4 1 0.002166411 -0.002204108 -0.000109081 5 1 0.002589825 -0.001603670 -0.000533269 6 8 -0.038385417 0.040065748 0.018397688 7 6 -0.037966612 -0.016601193 -0.061396391 8 6 0.016703080 -0.040906592 -0.041230704 9 6 -0.000104132 0.006537811 0.009150337 10 1 -0.000916790 -0.010314779 -0.015515700 11 8 0.075983688 -0.005306578 0.068333672 12 1 -0.003071601 0.004414889 0.001902353 13 1 -0.003710897 0.003508312 0.002542816 ------------------------------------------------------------------- Cartesian Forces: Max 0.075983688 RMS 0.024901725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102313653 RMS 0.024321251 Search for a local minimum. Step number 1 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00235 0.00235 0.00237 0.00281 0.00369 Eigenvalues --- 0.00369 0.04718 0.04718 0.05007 0.05720 Eigenvalues --- 0.05720 0.05774 0.10955 0.13589 0.16000 Eigenvalues --- 0.16000 0.16000 0.22065 0.25000 0.25000 Eigenvalues --- 0.25000 0.28519 0.28519 0.32377 0.32377 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.74643 1.04222 RFO step: Lambda=-6.18876922D-02 EMin= 2.34829980D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.758 Iteration 1 RMS(Cart)= 0.11997895 RMS(Int)= 0.00139315 Iteration 2 RMS(Cart)= 0.00139698 RMS(Int)= 0.00020831 Iteration 3 RMS(Cart)= 0.00000634 RMS(Int)= 0.00020829 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00020829 ClnCor: largest displacement from symmetrization is 1.42D-02 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01264 0.00000 -0.02760 -0.02760 2.88257 R2 2.83459 -0.03350 0.00000 -0.06586 -0.06587 2.76872 R3 2.05980 -0.00005 0.00000 -0.00009 0.00054 2.06034 R4 2.05980 -0.00005 0.00000 -0.00009 0.00054 2.06034 R5 2.05980 0.00045 0.00000 0.00082 0.00082 2.06062 R6 2.05980 0.00049 0.00000 0.00091 0.00052 2.06032 R7 2.05980 0.00049 0.00000 0.00091 0.00052 2.06032 R8 2.83459 -0.08945 0.00000 -0.17586 -0.17586 2.65872 R9 2.91018 -0.06467 0.00000 -0.14128 -0.14128 2.76890 R10 2.40940 -0.10231 0.00000 -0.09597 -0.09597 2.31343 R11 2.26994 -0.00738 0.00000 -0.00507 -0.00508 2.26486 R12 2.05980 -0.01862 0.00000 -0.03444 -0.03450 2.02530 A1 1.91063 -0.01393 0.00000 -0.03906 -0.03882 1.87181 A2 1.91063 0.00803 0.00000 0.02940 0.02877 1.93940 A3 1.91063 0.00803 0.00000 0.02940 0.02877 1.93940 A4 1.91063 0.00074 0.00000 -0.00704 -0.00838 1.90226 A5 1.91063 0.00074 0.00000 -0.00704 -0.00838 1.90226 A6 1.91063 -0.00361 0.00000 -0.00565 -0.00285 1.90779 A7 1.91063 -0.00398 0.00000 -0.01499 -0.01493 1.89571 A8 1.91063 0.00433 0.00000 0.01548 0.01540 1.92603 A9 1.91063 0.00433 0.00000 0.01548 0.01540 1.92603 A10 1.91063 -0.00076 0.00000 -0.00399 -0.00541 1.90522 A11 1.91063 -0.00076 0.00000 -0.00399 -0.00541 1.90522 A12 1.91063 -0.00315 0.00000 -0.00799 -0.00525 1.90539 A13 2.09440 -0.03641 0.00000 -0.08852 -0.08852 2.00587 A14 2.09440 -0.03314 0.00000 -0.08056 -0.08056 2.01383 A15 2.09440 0.01868 0.00000 0.04541 0.04541 2.13981 A16 2.09440 0.01446 0.00000 0.03515 0.03515 2.12954 A17 3.14159 0.00473 0.00000 0.03288 0.03150 3.17310 A18 3.14159 0.00213 0.00000 0.02520 0.02381 3.16540 A19 3.14159 -0.00084 0.00000 -0.00584 -0.01327 3.12832 A20 3.14159 -0.00032 0.00000 -0.00378 -0.01292 3.12867 D1 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D2 -1.04720 -0.00072 0.00000 -0.00459 -0.00649 -1.05368 D3 1.04720 0.00072 0.00000 0.00459 0.00649 1.05368 D4 1.04720 0.00271 0.00000 0.01454 0.01701 1.06421 D5 3.14159 0.00199 0.00000 0.00995 0.01053 -3.13107 D6 -1.04720 0.00343 0.00000 0.01913 0.02350 -1.02370 D7 -1.04720 -0.00271 0.00000 -0.01454 -0.01701 -1.06421 D8 1.04720 -0.00343 0.00000 -0.01913 -0.02350 1.02370 D9 3.14159 -0.00199 0.00000 -0.00995 -0.01053 3.13107 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -1.04720 0.00176 0.00000 0.00777 0.00675 -1.04044 D12 1.04720 -0.00176 0.00000 -0.00777 -0.00675 1.04044 D13 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.102314 0.000450 NO RMS Force 0.024321 0.000300 NO Maximum Displacement 0.252203 0.001800 NO RMS Displacement 0.119573 0.001200 NO Predicted change in Energy=-3.198380D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034958 0.058271 0.047589 2 6 0 1.214710 -0.816409 0.056867 3 1 0 1.208053 -1.442443 -0.835929 4 1 0 2.111549 -0.196444 0.052531 5 1 0 1.224619 -1.454188 0.941082 6 8 0 0.004316 0.884780 1.256715 7 6 0 -1.084859 1.761899 1.411088 8 6 0 -1.055685 2.593394 2.617192 9 6 0 -1.065801 3.289661 3.592662 10 1 0 -1.097876 3.922775 4.456819 11 8 0 -1.997054 1.830393 0.597510 12 1 0 -0.939997 -0.549517 0.062512 13 1 0 -0.052300 0.709314 -0.826807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525393 0.000000 3 H 2.139585 1.090434 0.000000 4 H 2.161573 1.090273 1.777127 0.000000 5 H 2.161573 1.090273 1.777127 1.777101 0.000000 6 O 1.465144 2.408057 3.353224 2.656979 2.656979 7 C 2.421523 3.710742 4.535895 3.987206 3.987206 8 C 3.751212 4.830809 5.773779 4.938831 4.938831 9 C 4.906329 5.878979 6.868453 5.897543 5.897543 10 H 5.958649 6.867860 7.881374 6.831261 6.831261 11 O 2.700491 4.196819 4.799887 4.613642 4.613642 12 H 1.090287 2.171181 2.493719 3.071921 2.505171 13 H 1.090287 2.171181 2.493719 2.505171 3.071921 6 7 8 9 10 6 O 0.000000 7 C 1.406937 0.000000 8 C 2.427727 1.465238 0.000000 9 C 3.519269 2.663397 1.198513 0.000000 10 H 4.548066 3.734438 2.270080 1.071741 0.000000 11 O 2.309592 1.224214 2.355305 3.459427 4.481166 12 H 2.091663 2.679979 4.051871 5.216999 6.271862 13 H 2.091663 2.679979 4.051871 5.216999 6.271862 11 12 13 11 O 0.000000 12 H 2.658489 0.000000 13 H 2.658489 1.778637 0.000000 Stoichiometry C5H6O2 Framework group CS[SG(C5H2O2),X(H4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401175 -1.034588 -0.000000 2 6 0 1.407934 -2.559966 -0.000000 3 1 0 2.442848 -2.903476 -0.000000 4 1 0 0.904272 -2.941408 0.888550 5 1 0 0.904272 -2.941408 -0.888550 6 8 0 -0.000000 -0.606390 -0.000000 7 6 0 -0.194229 0.787075 0.000000 8 6 0 -1.592041 1.226439 0.000000 9 6 0 -2.723034 1.623035 0.000000 10 1 0 -3.725290 2.002655 0.000000 11 8 0 0.736158 1.582739 0.000000 12 1 0 1.892899 -0.639562 -0.889318 13 1 0 1.892899 -0.639562 0.889318 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7371988 1.4015592 1.1774207 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 169 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 155 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 268.2821909111 Hartrees. NAtoms= 13 NActive= 13 NUniq= 11 SFac= 1.40D+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= 225 RedAO= T EigKep= 8.62D-06 NBF= 155 70 NBsUse= 224 1.00D-06 EigRej= 8.44D-07 NBFU= 154 70 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385195/Gau-314523.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.813757 -0.000000 -0.000000 -0.581205 Ang= -71.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -344.630503559 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0047 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 0.006071784 -0.000285728 0.005656263 2 6 -0.007008075 0.006531531 0.002250094 3 1 0.001125758 -0.001057345 -0.000372968 4 1 0.001059353 -0.001043707 -0.000139545 5 1 0.001199298 -0.000845253 -0.000279746 6 8 -0.028762970 0.025579424 0.007497182 7 6 -0.001900084 -0.015722424 -0.024151729 8 6 0.009112883 -0.014917196 -0.012019042 9 6 -0.001234199 0.003515671 0.003744488 10 1 0.000368242 -0.003596934 -0.004723894 11 8 0.023520997 -0.001238168 0.021725480 12 1 -0.001362791 0.002126732 -0.000007751 13 1 -0.002190197 0.000953397 0.000821167 ------------------------------------------------------------------- Cartesian Forces: Max 0.028762970 RMS 0.010250133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044738417 RMS 0.009333597 Search for a local minimum. Step number 2 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.35D-02 DEPred=-3.20D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1053D-01 Trust test= 1.05D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00236 0.00237 0.00281 0.00369 Eigenvalues --- 0.00369 0.04717 0.04732 0.05204 0.05562 Eigenvalues --- 0.05609 0.05760 0.10910 0.13433 0.15954 Eigenvalues --- 0.16000 0.16047 0.22033 0.23280 0.25000 Eigenvalues --- 0.25851 0.28459 0.29199 0.30569 0.33277 Eigenvalues --- 0.34809 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35066 0.74765 1.04282 RFO step: Lambda=-4.10649186D-03 EMin= 2.34789658D-03 Quartic linear search produced a step of 0.43620. Iteration 1 RMS(Cart)= 0.11448331 RMS(Int)= 0.03399534 Iteration 2 RMS(Cart)= 0.05278578 RMS(Int)= 0.00623895 Iteration 3 RMS(Cart)= 0.00757931 RMS(Int)= 0.00011433 Iteration 4 RMS(Cart)= 0.00009233 RMS(Int)= 0.00008969 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008969 ClnCor: largest displacement from symmetrization is 1.19D-03 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88257 -0.00502 -0.01204 -0.00372 -0.01576 2.86681 R2 2.76872 -0.01011 -0.02873 0.00394 -0.02480 2.74392 R3 2.06034 -0.00005 0.00024 -0.00019 -0.00004 2.06031 R4 2.06034 -0.00005 0.00024 -0.00019 -0.00004 2.06031 R5 2.06062 0.00091 0.00036 0.00311 0.00346 2.06409 R6 2.06032 0.00028 0.00023 0.00050 0.00045 2.06077 R7 2.06032 0.00028 0.00023 0.00050 0.00045 2.06077 R8 2.65872 -0.04474 -0.07671 -0.06723 -0.14394 2.51479 R9 2.76890 -0.01905 -0.06163 0.01385 -0.04778 2.72112 R10 2.31343 -0.03203 -0.04186 -0.00524 -0.04710 2.26633 R11 2.26486 -0.00084 -0.00222 0.00165 -0.00057 2.26429 R12 2.02530 -0.00594 -0.01505 0.00035 -0.01470 2.01060 A1 1.87181 -0.00123 -0.01693 0.03129 0.01433 1.88615 A2 1.93940 0.00234 0.01255 -0.00637 0.00607 1.94547 A3 1.93940 0.00234 0.01255 -0.00637 0.00607 1.94547 A4 1.90226 -0.00087 -0.00365 0.00426 0.00065 1.90290 A5 1.90226 -0.00087 -0.00365 0.00425 0.00065 1.90290 A6 1.90779 -0.00178 -0.00124 -0.02552 -0.02745 1.88033 A7 1.89571 0.00123 -0.00651 0.02828 0.02170 1.91741 A8 1.92603 0.00154 0.00672 -0.00321 0.00361 1.92964 A9 1.92603 0.00154 0.00672 -0.00321 0.00361 1.92964 A10 1.90522 -0.00145 -0.00236 -0.00580 -0.00817 1.89705 A11 1.90522 -0.00145 -0.00236 -0.00580 -0.00817 1.89705 A12 1.90539 -0.00146 -0.00229 -0.01020 -0.01307 1.89231 A13 2.00587 -0.00499 -0.03861 0.04339 0.00477 2.01065 A14 2.01383 -0.01776 -0.03514 -0.03528 -0.07042 1.94341 A15 2.13981 0.00979 0.01981 0.01864 0.03845 2.17825 A16 2.12954 0.00797 0.01533 0.01664 0.03198 2.16152 A17 3.17310 0.00177 0.01374 -0.01995 -0.00636 3.16674 A18 3.16540 -0.00043 0.01039 -0.43225 -0.42172 2.74368 A19 3.12832 -0.00033 -0.00579 0.01018 0.00361 3.13193 A20 3.12867 0.00007 -0.00564 0.14119 0.13645 3.26512 D1 3.14159 0.00000 -0.00000 0.00001 0.00000 3.14159 D2 -1.05368 -0.00009 -0.00283 0.00848 0.00582 -1.04787 D3 1.05368 0.00009 0.00283 -0.00845 -0.00582 1.04787 D4 1.06421 0.00049 0.00742 -0.02073 -0.01333 1.05088 D5 -3.13107 0.00039 0.00459 -0.01226 -0.00751 -3.13858 D6 -1.02370 0.00058 0.01025 -0.02920 -0.01915 -1.04284 D7 -1.06421 -0.00049 -0.00742 0.02076 0.01333 -1.05088 D8 1.02370 -0.00058 -0.01025 0.02923 0.01915 1.04284 D9 3.13107 -0.00039 -0.00459 0.01229 0.00751 3.13858 D10 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 D11 -1.04044 0.00159 0.00295 0.01295 0.01616 -1.02428 D12 1.04044 -0.00159 -0.00295 -0.01292 -0.01616 1.02428 D13 3.14159 0.00000 -0.00000 0.00009 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00004 -0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00005 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.044738 0.000450 NO RMS Force 0.009334 0.000300 NO Maximum Displacement 0.702852 0.001800 NO RMS Displacement 0.165377 0.001200 NO Predicted change in Energy=-7.064343D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059412 0.092065 0.071015 2 6 0 1.202346 -0.747159 0.142549 3 1 0 1.261093 -1.403816 -0.728310 4 1 0 2.086400 -0.108888 0.159271 5 1 0 1.203416 -1.361035 1.043868 6 8 0 -0.098218 0.947738 1.243485 7 6 0 -1.156279 1.750824 1.324123 8 6 0 -1.110881 2.559772 2.514505 9 6 0 -1.100153 3.246057 3.496650 10 1 0 -0.725942 3.631093 4.415198 11 8 0 -2.039897 1.802232 0.514884 12 1 0 -0.953351 -0.531913 0.056587 13 1 0 -0.074395 0.714523 -0.823974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517052 0.000000 3 H 2.149492 1.092267 0.000000 4 H 2.157007 1.090514 1.773632 0.000000 5 H 2.157007 1.090514 1.773632 1.769194 0.000000 6 O 1.452022 2.403373 3.356414 2.657919 2.657919 7 C 2.350506 3.633063 4.473022 3.915402 3.915402 8 C 3.628472 4.681131 5.643770 4.784504 4.784504 9 C 4.771350 5.700637 6.711713 5.705074 5.705074 10 H 5.642775 6.414274 7.466880 6.325317 6.325317 11 O 2.654055 4.141275 4.766635 4.561267 4.561267 12 H 1.090268 2.168121 2.506001 3.070762 2.512729 13 H 1.090268 2.168121 2.506001 2.512729 3.070762 6 7 8 9 10 6 O 0.000000 7 C 1.330767 0.000000 8 C 2.289024 1.439953 0.000000 9 C 3.370889 2.637943 1.198212 0.000000 10 H 4.201689 3.643535 2.215523 1.063963 0.000000 11 O 2.243019 1.199288 2.331398 3.443643 4.503738 12 H 2.080708 2.618915 3.952808 5.111618 6.031569 13 H 2.080708 2.618915 3.952808 5.111618 6.031569 11 12 13 11 O 0.000000 12 H 2.615120 0.000000 13 H 2.615120 1.761124 0.000000 Stoichiometry C5H6O2 Framework group CS[SG(C5H2O2),X(H4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.378464 -0.978278 0.000000 2 6 0 1.371917 -2.495315 0.000000 3 1 0 2.397615 -2.870801 0.000000 4 1 0 0.860335 -2.876094 0.884597 5 1 0 0.860335 -2.876094 -0.884597 6 8 0 0.000000 -0.521982 0.000000 7 6 0 -0.159555 0.799186 -0.000000 8 6 0 -1.553874 1.158823 -0.000000 9 6 0 -2.705922 1.488212 -0.000000 10 1 0 -3.761028 1.351214 -0.000000 11 8 0 0.736007 1.596845 0.000000 12 1 0 1.884256 -0.581453 -0.880562 13 1 0 1.884256 -0.581453 0.880562 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4509749 1.5034214 1.2380255 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 169 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 155 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.5207345196 Hartrees. NAtoms= 13 NActive= 13 NUniq= 11 SFac= 1.40D+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= 225 RedAO= T EigKep= 8.92D-06 NBF= 155 70 NBsUse= 224 1.00D-06 EigRej= 8.71D-07 NBFU= 154 70 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385195/Gau-314523.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999941 0.000000 0.000000 -0.010817 Ang= -1.24 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -344.630427820 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0036 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 0.003468054 -0.004723615 -0.003224553 2 6 -0.001808626 0.003171239 0.002683563 3 1 -0.000426193 0.000488318 0.000265799 4 1 0.000972245 -0.000386537 -0.000400715 5 1 0.000560975 -0.000969754 0.000011307 6 8 0.008099073 -0.006692997 -0.001389640 7 6 -0.002143220 0.003153226 0.002324083 8 6 -0.000871730 0.000077039 -0.000761092 9 6 0.014040240 -0.005702604 0.005942597 10 1 -0.008691891 0.007668253 0.002178379 11 8 -0.011305181 0.001176845 -0.009618741 12 1 -0.001200611 0.001010472 0.001248707 13 1 -0.000693136 0.001730116 0.000740305 ------------------------------------------------------------------- Cartesian Forces: Max 0.014040240 RMS 0.004629028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023102608 RMS 0.004965796 Search for a local minimum. Step number 3 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 7.57D-05 DEPred=-7.06D-03 R=-1.07D-02 Trust test=-1.07D-02 RLast= 4.84D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00282 0.00369 0.00369 Eigenvalues --- 0.00674 0.04690 0.04719 0.05038 0.05526 Eigenvalues --- 0.05594 0.05640 0.10936 0.13527 0.15772 Eigenvalues --- 0.16000 0.16089 0.20126 0.22201 0.25006 Eigenvalues --- 0.25833 0.28302 0.29425 0.32440 0.33822 Eigenvalues --- 0.34809 0.34812 0.34813 0.34813 0.34823 Eigenvalues --- 0.35550 0.76141 1.04788 RFO step: Lambda=-1.49660294D-02 EMin= 2.32836113D-03 Quartic linear search produced a step of -0.49240. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.333 Iteration 1 RMS(Cart)= 0.05991930 RMS(Int)= 0.03731667 Iteration 2 RMS(Cart)= 0.05000498 RMS(Int)= 0.00909996 Iteration 3 RMS(Cart)= 0.01292435 RMS(Int)= 0.00035547 Iteration 4 RMS(Cart)= 0.00039167 RMS(Int)= 0.00002287 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00002287 ClnCor: largest displacement from symmetrization is 3.80D-02 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86681 -0.00176 0.00776 -0.01010 -0.00234 2.86447 R2 2.74392 -0.00121 0.01221 -0.01406 -0.00187 2.74206 R3 2.06031 0.00039 0.00002 0.00019 0.00179 2.06210 R4 2.06031 0.00039 0.00002 0.00019 0.00179 2.06210 R5 2.06409 -0.00053 -0.00171 0.00175 0.00003 2.06412 R6 2.06077 0.00053 -0.00022 0.00061 -0.00087 2.05990 R7 2.06077 0.00056 -0.00022 0.00063 -0.00087 2.05990 R8 2.51479 0.01096 0.07088 -0.07518 -0.00431 2.51048 R9 2.72112 0.00740 0.02353 -0.02006 0.00345 2.72457 R10 2.26633 0.01487 0.02319 -0.02121 0.00198 2.26830 R11 2.26429 0.00785 0.00028 0.00147 0.00175 2.26604 R12 2.01060 0.00160 0.00724 -0.00699 -0.00049 2.01011 A1 1.88615 -0.00177 -0.00706 0.00599 -0.00100 1.88515 A2 1.94547 0.00178 -0.00299 0.00657 0.00317 1.94864 A3 1.94547 0.00177 -0.00299 0.00656 0.00317 1.94864 A4 1.90290 -0.00068 -0.00032 -0.00335 -0.00720 1.89570 A5 1.90290 -0.00067 -0.00032 -0.00332 -0.00720 1.89570 A6 1.88033 -0.00050 0.01352 -0.01283 0.00842 1.88875 A7 1.91741 -0.00126 -0.01069 0.01010 -0.00054 1.91687 A8 1.92964 0.00124 -0.00178 0.00399 0.00234 1.93199 A9 1.92964 0.00127 -0.00178 0.00404 0.00234 1.93199 A10 1.89705 -0.00030 0.00402 -0.00606 -0.00514 1.89191 A11 1.89705 -0.00031 0.00402 -0.00605 -0.00514 1.89191 A12 1.89231 -0.00068 0.00644 -0.00658 0.00590 1.89821 A13 2.01065 0.00345 -0.00235 0.00742 0.00507 2.01572 A14 1.94341 -0.00283 0.03468 -0.04271 -0.00804 1.93538 A15 2.17825 0.00228 -0.01893 0.02390 0.00497 2.18322 A16 2.16152 0.00055 -0.01575 0.01881 0.00306 2.16459 A17 3.16674 0.00973 0.00313 0.03311 0.03488 3.20162 A18 2.74368 0.02310 0.20766 0.22714 0.42806 3.17175 A19 3.13193 -0.00179 -0.00178 -0.00508 -0.01399 3.11793 A20 3.26512 -0.00364 -0.06719 -0.02641 -0.13943 3.12569 D1 3.14159 -0.00000 0.00000 -0.00005 0.00000 3.14159 D2 -1.04787 -0.00041 -0.00287 0.00142 -0.00524 -1.05310 D3 1.04787 0.00038 0.00287 -0.00158 0.00524 1.05310 D4 1.05088 0.00090 0.00656 -0.00371 0.00760 1.05848 D5 -3.13858 0.00050 0.00370 -0.00224 0.00236 -3.13621 D6 -1.04284 0.00129 0.00943 -0.00524 0.01284 -1.03000 D7 -1.05088 -0.00090 -0.00656 0.00364 -0.00760 -1.05848 D8 1.04284 -0.00130 -0.00943 0.00511 -0.01284 1.03000 D9 3.13858 -0.00051 -0.00370 0.00211 -0.00236 3.13621 D10 3.14159 -0.00001 0.00000 -0.00009 0.00000 3.14159 D11 -1.02428 0.00067 -0.00796 0.00950 -0.00100 -1.02528 D12 1.02428 -0.00069 0.00796 -0.00968 0.00100 1.02528 D13 -3.14159 -0.00004 -0.00000 -0.00051 -0.00000 3.14159 D14 0.00000 -0.00002 0.00000 -0.00024 -0.00000 -0.00000 D15 3.14159 0.00002 0.00000 0.00026 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.023103 0.000450 NO RMS Force 0.004966 0.000300 NO Maximum Displacement 0.550378 0.001800 NO RMS Displacement 0.116416 0.001200 NO Predicted change in Energy=-8.115635D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054456 0.082381 0.062254 2 6 0 1.197172 -0.771718 0.102621 3 1 0 1.232991 -1.418363 -0.776952 4 1 0 2.090148 -0.146585 0.106650 5 1 0 1.205666 -1.400857 0.992748 6 8 0 -0.062159 0.923236 1.244796 7 6 0 -1.104303 1.739124 1.359443 8 6 0 -1.011667 2.525166 2.564553 9 6 0 -0.999250 3.211177 3.547997 10 1 0 -1.017190 3.833258 4.410646 11 8 0 -2.007185 1.819962 0.572633 12 1 0 -0.958768 -0.528328 0.063184 13 1 0 -0.076354 0.723013 -0.820842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515812 0.000000 3 H 2.148027 1.092283 0.000000 4 H 2.157248 1.090052 1.769997 0.000000 5 H 2.157248 1.090052 1.769997 1.772195 0.000000 6 O 1.451035 2.400698 3.353799 2.659383 2.659383 7 C 2.351526 3.630526 4.471784 3.915342 3.915342 8 C 3.625596 4.670067 5.635208 4.775018 4.775018 9 C 4.778326 5.705991 6.717196 5.715051 5.715051 10 H 5.822752 6.683433 7.717124 6.634687 6.634687 11 O 2.663236 4.147966 4.775654 4.568652 4.568652 12 H 1.091214 2.169994 2.510339 3.073029 2.512005 13 H 1.091214 2.169994 2.510339 2.512005 3.073029 6 7 8 9 10 6 O 0.000000 7 C 1.328489 0.000000 8 C 2.282433 1.441781 0.000000 9 C 3.378986 2.639648 1.199136 0.000000 10 H 4.404874 3.701732 2.262564 1.063706 0.000000 11 O 2.244782 1.200334 2.335833 3.435725 4.445649 12 H 2.075368 2.615876 3.947590 5.111697 6.158511 13 H 2.075368 2.615876 3.947590 5.111697 6.158511 11 12 13 11 O 0.000000 12 H 2.621675 0.000000 13 H 2.621675 1.768053 0.000000 Stoichiometry C5H6O2 Framework group CS[SG(C5H2O2),X(H4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.373375 -0.999047 0.000000 2 6 0 1.351705 -2.514704 0.000000 3 1 0 2.373826 -2.899867 0.000000 4 1 0 0.841615 -2.892663 0.886097 5 1 0 0.841615 -2.892663 -0.886097 6 8 0 -0.000000 -0.530707 0.000000 7 6 0 -0.154120 0.788811 -0.000000 8 6 0 -1.551681 1.143147 -0.000000 9 6 0 -2.693450 1.509604 -0.000000 10 1 0 -3.695558 1.866325 -0.000000 11 8 0 0.741377 1.588115 -0.000000 12 1 0 1.876255 -0.603626 -0.884026 13 1 0 1.876255 -0.603626 0.884026 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5629254 1.4915242 1.2340664 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 169 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 155 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 273.3652530559 Hartrees. NAtoms= 13 NActive= 13 NUniq= 11 SFac= 1.40D+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= 225 RedAO= T EigKep= 8.81D-06 NBF= 155 70 NBsUse= 224 1.00D-06 EigRej= 9.76D-07 NBFU= 154 70 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385195/Gau-314523.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 0.000000 0.000000 -0.003295 Ang= -0.38 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999971 0.000000 -0.000000 0.007563 Ang= 0.87 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A') 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -344.635347004 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0037 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 0.002370169 -0.003614531 -0.002750527 2 6 -0.001657310 0.002046624 0.001242711 3 1 -0.000569115 0.000433352 0.000045333 4 1 0.001043038 -0.000122101 0.000179050 5 1 0.000699041 -0.000609920 0.000523676 6 8 0.009113928 -0.008387677 -0.002775457 7 6 0.001133663 0.002223435 0.004278870 8 6 -0.001065635 0.005581413 0.006836804 9 6 -0.001179934 -0.000420712 -0.001773301 10 1 0.000880808 -0.000372674 0.000351682 11 8 -0.009384016 0.001686239 -0.006980031 12 1 -0.000459622 0.001108260 0.000177473 13 1 -0.000925015 0.000448292 0.000643716 ------------------------------------------------------------------- Cartesian Forces: Max 0.009384016 RMS 0.003398780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013117745 RMS 0.002936284 Search for a local minimum. Step number 4 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 DE= -4.84D-03 DEPred=-8.12D-03 R= 5.97D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 4.2426D-01 5.9988D-01 Trust test= 5.97D-01 RLast= 2.00D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00237 0.00282 0.00369 0.00369 Eigenvalues --- 0.03250 0.04558 0.04830 0.05062 0.05482 Eigenvalues --- 0.05604 0.07425 0.10977 0.13517 0.15793 Eigenvalues --- 0.15974 0.16000 0.21095 0.22496 0.24787 Eigenvalues --- 0.25340 0.28299 0.28354 0.31924 0.34683 Eigenvalues --- 0.34800 0.34813 0.34813 0.34813 0.34850 Eigenvalues --- 0.40597 0.79619 1.04887 RFO step: Lambda=-3.17252168D-04 EMin= 2.28905871D-03 Quartic linear search produced a step of -0.17410. Iteration 1 RMS(Cart)= 0.01286311 RMS(Int)= 0.00018739 Iteration 2 RMS(Cart)= 0.00016980 RMS(Int)= 0.00004058 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004058 ClnCor: largest displacement from symmetrization is 1.08D-02 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86447 -0.00133 0.00315 -0.00809 -0.00494 2.85953 R2 2.74206 0.00013 0.00464 -0.00719 -0.00255 2.73951 R3 2.06210 -0.00024 -0.00030 -0.00040 -0.00099 2.06110 R4 2.06210 -0.00024 -0.00030 -0.00040 -0.00099 2.06110 R5 2.06412 -0.00031 -0.00061 -0.00023 -0.00084 2.06328 R6 2.05990 0.00078 0.00007 0.00194 0.00221 2.06211 R7 2.05990 0.00079 0.00007 0.00195 0.00221 2.06211 R8 2.51048 0.01312 0.02581 0.00221 0.02802 2.53850 R9 2.72457 0.00705 0.00772 0.00524 0.01296 2.73753 R10 2.26830 0.01175 0.00786 0.00395 0.01181 2.28011 R11 2.26604 -0.00162 -0.00021 -0.00093 -0.00114 2.26490 R12 2.01011 0.00005 0.00264 -0.00353 -0.00098 2.00913 A1 1.88515 -0.00187 -0.00232 -0.00852 -0.01078 1.87436 A2 1.94864 0.00140 -0.00161 0.01416 0.01256 1.96120 A3 1.94864 0.00140 -0.00161 0.01416 0.01256 1.96120 A4 1.89570 -0.00006 0.00114 -0.00717 -0.00544 1.89026 A5 1.89570 -0.00006 0.00114 -0.00716 -0.00544 1.89026 A6 1.88875 -0.00087 0.00331 -0.00651 -0.00448 1.88427 A7 1.91687 -0.00129 -0.00368 -0.00540 -0.00905 1.90782 A8 1.93199 0.00102 -0.00104 0.00820 0.00715 1.93914 A9 1.93199 0.00102 -0.00104 0.00822 0.00715 1.93914 A10 1.89191 0.00004 0.00232 -0.00357 -0.00091 1.89100 A11 1.89191 0.00004 0.00232 -0.00356 -0.00091 1.89100 A12 1.89821 -0.00085 0.00125 -0.00436 -0.00373 1.89449 A13 2.01572 0.00307 -0.00171 0.00574 0.00402 2.01974 A14 1.93538 0.00199 0.01366 -0.01128 0.00238 1.93775 A15 2.18322 0.00045 -0.00756 0.01118 0.00362 2.18684 A16 2.16459 -0.00244 -0.00610 0.00011 -0.00599 2.15859 A17 3.20162 -0.00125 -0.00497 0.00630 0.00137 3.20299 A18 3.17175 -0.00196 -0.00110 -0.03411 -0.03223 3.13952 A19 3.11793 0.00024 0.00181 -0.00235 -0.00034 3.11759 A20 3.12569 0.00032 0.00052 -0.00159 0.01694 3.14263 D1 3.14159 -0.00000 0.00000 -0.00015 0.00000 3.14159 D2 -1.05310 -0.00014 -0.00010 -0.00287 -0.00245 -1.05556 D3 1.05310 0.00014 0.00010 0.00254 0.00245 1.05556 D4 1.05848 0.00043 0.00100 0.00566 0.00618 1.06467 D5 -3.13621 0.00029 0.00090 0.00295 0.00373 -3.13248 D6 -1.03000 0.00057 0.00110 0.00835 0.00864 -1.02137 D7 -1.05848 -0.00043 -0.00100 -0.00595 -0.00618 -1.06467 D8 1.03000 -0.00057 -0.00110 -0.00867 -0.00864 1.02137 D9 3.13621 -0.00029 -0.00090 -0.00326 -0.00373 3.13248 D10 3.14159 -0.00000 -0.00000 -0.00016 0.00000 3.14159 D11 -1.02528 0.00055 -0.00264 0.00769 0.00564 -1.01964 D12 1.02528 -0.00055 0.00264 -0.00802 -0.00564 1.01964 D13 3.14159 -0.00000 0.00000 -0.00099 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00039 -0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00059 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.013118 0.000450 NO RMS Force 0.002936 0.000300 NO Maximum Displacement 0.044530 0.001800 NO RMS Displacement 0.012757 0.001200 NO Predicted change in Energy=-4.418639D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052965 0.075052 0.053369 2 6 0 1.200894 -0.770278 0.108375 3 1 0 1.238757 -1.417575 -0.770081 4 1 0 2.095804 -0.145878 0.113764 5 1 0 1.211555 -1.399820 0.999628 6 8 0 -0.061223 0.915388 1.234620 7 6 0 -1.113225 1.742053 1.354683 8 6 0 -1.018648 2.531052 2.565917 9 6 0 -1.006442 3.216816 3.548801 10 1 0 -0.993626 3.824188 4.421329 11 8 0 -2.024517 1.829412 0.568710 12 1 0 -0.961182 -0.528878 0.056273 13 1 0 -0.080626 0.719827 -0.825892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513199 0.000000 3 H 2.138820 1.091839 0.000000 4 H 2.160941 1.091224 1.770008 0.000000 5 H 2.160941 1.091224 1.770008 1.771729 0.000000 6 O 1.449685 2.388061 3.339385 2.652428 2.652428 7 C 2.365685 3.635965 4.475455 3.924542 3.924542 8 C 3.643814 4.675966 5.640604 4.783181 4.783181 9 C 4.795607 5.710147 6.720955 5.721112 5.721112 10 H 5.832661 6.672826 7.707811 6.622772 6.622772 11 O 2.688935 4.168162 4.794188 4.591927 4.591927 12 H 1.090687 2.176135 2.512444 3.081422 2.523737 13 H 1.090687 2.176135 2.512444 2.523737 3.081422 6 7 8 9 10 6 O 0.000000 7 C 1.343316 0.000000 8 C 2.302039 1.448637 0.000000 9 C 3.397859 2.645842 1.198533 0.000000 10 H 4.414250 3.708625 2.261721 1.063188 0.000000 11 O 2.265700 1.206581 2.343695 3.441266 4.459209 12 H 2.069862 2.620327 3.957876 5.121525 6.164734 13 H 2.069862 2.620327 3.957876 5.121525 6.164734 11 12 13 11 O 0.000000 12 H 2.637196 0.000000 13 H 2.637196 1.764329 0.000000 Stoichiometry C5H6O2 Framework group CS[SG(C5H2O2),X(H4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.363825 -1.031228 0.000000 2 6 0 1.299794 -2.543072 0.000000 3 1 0 2.314011 -2.947395 0.000000 4 1 0 0.781992 -2.914411 0.885865 5 1 0 0.781992 -2.914411 -0.885865 6 8 0 0.000000 -0.539731 0.000000 7 6 0 -0.138182 0.796459 -0.000000 8 6 0 -1.536666 1.174341 -0.000000 9 6 0 -2.671471 1.559956 -0.000000 10 1 0 -3.678864 1.899851 -0.000000 11 8 0 0.769653 1.591239 -0.000000 12 1 0 1.869923 -0.637212 -0.882165 13 1 0 1.869923 -0.637212 0.882165 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4779939 1.4851986 1.2266749 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 169 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 155 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.4748175162 Hartrees. NAtoms= 13 NActive= 13 NUniq= 11 SFac= 1.40D+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= 225 RedAO= T EigKep= 1.01D-06 NBF= 155 70 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 155 70 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385195/Gau-314523.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999961 0.000000 0.000000 0.008802 Ang= 1.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -344.635740014 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0039 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 0.000879540 -0.000747800 -0.000180576 2 6 -0.000712419 0.000110024 -0.000555381 3 1 0.000266230 -0.000278086 -0.000127886 4 1 -0.000110172 0.000046350 0.000013224 5 1 -0.000081431 0.000087107 -0.000015569 6 8 -0.001649632 0.001555631 0.000555373 7 6 0.000682254 -0.000358698 0.000173273 8 6 -0.000586252 0.001007729 0.000841259 9 6 0.000114937 -0.000588786 -0.000718700 10 1 0.000069220 0.000219608 0.000379949 11 8 0.001055696 -0.000600800 0.000203338 12 1 -0.000072658 -0.000380249 -0.000175279 13 1 0.000144689 -0.000072031 -0.000393024 ------------------------------------------------------------------- Cartesian Forces: Max 0.001649632 RMS 0.000587903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001886436 RMS 0.000515947 Search for a local minimum. Step number 5 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -3.93D-04 DEPred=-4.42D-04 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 5.98D-02 DXNew= 7.1352D-01 1.7943D-01 Trust test= 8.89D-01 RLast= 5.98D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00237 0.00282 0.00369 0.00369 Eigenvalues --- 0.03251 0.04635 0.04954 0.05102 0.05404 Eigenvalues --- 0.05634 0.07305 0.10829 0.13478 0.15678 Eigenvalues --- 0.16000 0.16248 0.21798 0.22328 0.25331 Eigenvalues --- 0.25661 0.27844 0.28760 0.32852 0.34676 Eigenvalues --- 0.34767 0.34811 0.34813 0.34813 0.35263 Eigenvalues --- 0.43583 0.82829 1.04844 RFO step: Lambda=-4.25826517D-05 EMin= 2.28732469D-03 Quartic linear search produced a step of -0.07055. Iteration 1 RMS(Cart)= 0.00507695 RMS(Int)= 0.00002722 Iteration 2 RMS(Cart)= 0.00004147 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 ClnCor: largest displacement from symmetrization is 1.09D-02 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85953 -0.00053 0.00035 -0.00217 -0.00182 2.85771 R2 2.73951 0.00189 0.00018 0.00515 0.00533 2.74484 R3 2.06110 0.00027 0.00007 0.00043 0.00094 2.06204 R4 2.06110 0.00027 0.00007 0.00043 0.00094 2.06204 R5 2.06328 0.00028 0.00006 0.00067 0.00072 2.06400 R6 2.06211 -0.00006 -0.00016 0.00019 -0.00014 2.06197 R7 2.06211 -0.00006 -0.00016 0.00019 -0.00014 2.06197 R8 2.53850 -0.00117 -0.00198 -0.00064 -0.00262 2.53588 R9 2.73753 0.00074 -0.00091 0.00441 0.00350 2.74103 R10 2.28011 -0.00097 -0.00083 0.00023 -0.00061 2.27950 R11 2.26490 -0.00049 0.00008 -0.00054 -0.00047 2.26443 R12 2.00913 0.00044 0.00007 0.00116 0.00115 2.01028 A1 1.87436 0.00062 0.00076 0.00244 0.00320 1.87757 A2 1.96120 -0.00038 -0.00089 -0.00133 -0.00241 1.95880 A3 1.96120 -0.00038 -0.00089 -0.00133 -0.00241 1.95880 A4 1.89026 -0.00000 0.00038 0.00132 0.00090 1.89116 A5 1.89026 -0.00000 0.00038 0.00132 0.00090 1.89116 A6 1.88427 0.00016 0.00032 -0.00218 0.00004 1.88431 A7 1.90782 0.00050 0.00064 0.00267 0.00331 1.91113 A8 1.93914 -0.00020 -0.00050 -0.00063 -0.00121 1.93793 A9 1.93914 -0.00020 -0.00050 -0.00063 -0.00121 1.93793 A10 1.89100 -0.00010 0.00006 0.00000 -0.00068 1.89032 A11 1.89100 -0.00010 0.00006 0.00000 -0.00068 1.89032 A12 1.89449 0.00011 0.00026 -0.00141 0.00046 1.89494 A13 2.01974 0.00039 -0.00028 0.00282 0.00254 2.02228 A14 1.93775 0.00110 -0.00017 0.00394 0.00378 1.94153 A15 2.18684 -0.00141 -0.00026 -0.00446 -0.00471 2.18213 A16 2.15859 0.00031 0.00042 0.00052 0.00094 2.15953 A17 3.20299 -0.00062 -0.00010 -0.01272 -0.01252 3.19047 A18 3.13952 -0.00014 0.00227 0.00313 0.00260 3.14211 A19 3.11759 0.00012 0.00002 0.00348 0.00505 3.12264 A20 3.14263 0.00002 -0.00119 0.01784 -0.00129 3.14134 D1 3.14159 -0.00000 0.00000 -0.00006 0.00000 3.14159 D2 -1.05556 0.00007 0.00017 0.00126 0.00053 -1.05503 D3 1.05556 -0.00007 -0.00017 -0.00139 -0.00053 1.05503 D4 1.06467 -0.00017 -0.00044 -0.00247 -0.00175 1.06292 D5 -3.13248 -0.00011 -0.00026 -0.00115 -0.00122 -3.13370 D6 -1.02137 -0.00024 -0.00061 -0.00381 -0.00228 -1.02365 D7 -1.06467 0.00017 0.00044 0.00236 0.00175 -1.06292 D8 1.02137 0.00024 0.00061 0.00368 0.00228 1.02365 D9 3.13248 0.00011 0.00026 0.00103 0.00122 3.13370 D10 3.14159 -0.00000 0.00000 -0.00006 0.00000 3.14159 D11 -1.01964 -0.00009 -0.00040 0.00052 -0.00051 -1.02015 D12 1.01964 0.00009 0.00040 -0.00064 0.00051 1.02015 D13 3.14159 -0.00000 -0.00000 -0.00037 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00014 -0.00000 -0.00000 D15 3.14159 0.00000 0.00000 0.00022 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001886 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.014544 0.001800 NO RMS Displacement 0.004516 0.001200 NO Predicted change in Energy=-2.308723D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052361 0.074396 0.053042 2 6 0 1.200642 -0.770490 0.107823 3 1 0 1.241510 -1.419339 -0.769829 4 1 0 2.094769 -0.145103 0.113656 5 1 0 1.210434 -1.399167 0.999606 6 8 0 -0.064485 0.918156 1.235284 7 6 0 -1.115658 1.743726 1.354623 8 6 0 -1.026344 2.536529 2.565987 9 6 0 -1.005106 3.217805 3.551534 10 1 0 -0.986747 3.822858 4.426312 11 8 0 -2.024013 1.826625 0.565267 12 1 0 -0.959546 -0.531989 0.054336 13 1 0 -0.078574 0.717306 -0.828246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512234 0.000000 3 H 2.140669 1.092222 0.000000 4 H 2.159172 1.091149 1.769823 0.000000 5 H 2.159172 1.091149 1.769823 1.771901 0.000000 6 O 1.452505 2.392329 3.345143 2.655362 2.655362 7 C 2.368834 3.638824 4.480460 3.926133 3.926133 8 C 3.650430 4.683846 5.649755 4.790243 4.790243 9 C 4.798769 5.712352 6.724921 5.721659 5.721659 10 H 5.835198 6.673295 7.710100 6.621137 6.621137 11 O 2.687022 4.165652 4.793996 4.588684 4.588684 12 H 1.091187 2.173972 2.512227 3.079292 2.520783 13 H 1.091187 2.173972 2.512227 2.520783 3.079292 6 7 8 9 10 6 O 0.000000 7 C 1.341929 0.000000 8 C 2.305445 1.450489 0.000000 9 C 3.396788 2.647933 1.198286 0.000000 10 H 4.412542 3.711426 2.262083 1.063796 0.000000 11 O 2.261413 1.206260 2.345674 3.448383 4.468617 12 H 2.073329 2.625642 3.965937 5.127711 6.170867 13 H 2.073329 2.625642 3.965937 5.127711 6.170867 11 12 13 11 O 0.000000 12 H 2.637650 0.000000 13 H 2.637650 1.765163 0.000000 Stoichiometry C5H6O2 Framework group CS[SG(C5H2O2),X(H4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.365881 -1.030945 0.000000 2 6 0 1.304903 -2.541949 0.000000 3 1 0 2.318942 -2.947750 0.000000 4 1 0 0.787224 -2.913037 0.885951 5 1 0 0.787224 -2.913037 -0.885951 6 8 0 0.000000 -0.536840 0.000000 7 6 0 -0.139813 0.797786 -0.000000 8 6 0 -1.539154 1.179577 -0.000000 9 6 0 -2.677729 1.553121 -0.000000 10 1 0 -3.688338 1.885285 -0.000000 11 8 0 0.770464 1.589277 -0.000000 12 1 0 1.873354 -0.638250 -0.882581 13 1 0 1.873354 -0.638250 0.882581 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4706013 1.4833724 1.2251747 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 169 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 155 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.3718323236 Hartrees. NAtoms= 13 NActive= 13 NUniq= 11 SFac= 1.40D+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= 225 RedAO= T EigKep= 9.13D-06 NBF= 155 70 NBsUse= 224 1.00D-06 EigRej= 9.74D-07 NBFU= 154 70 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385195/Gau-314523.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000728 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -344.635736751 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0039 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 -0.000196583 -0.000099751 -0.000337422 2 6 -0.000112604 0.000164894 0.000121009 3 1 -0.000078007 0.000050777 -0.000005989 4 1 0.000063459 -0.000039922 0.000071872 5 1 0.000095919 0.000006109 0.000039353 6 8 0.000105609 0.000189490 0.000373641 7 6 0.000101642 -0.000107673 -0.000050955 8 6 0.000201516 -0.000425751 -0.000401503 9 6 -0.000119301 0.000021062 -0.000089271 10 1 0.000011178 -0.000028666 -0.000029419 11 8 -0.000039567 0.000129487 0.000143794 12 1 0.000030275 0.000136487 0.000035454 13 1 -0.000063535 0.000003456 0.000129435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425751 RMS 0.000155792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000665710 RMS 0.000175370 Search for a local minimum. Step number 6 out of a maximum of 57 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 3 2 4 5 6 DE= 3.26D-06 DEPred=-2.31D-05 R=-1.41D-01 Trust test=-1.41D-01 RLast= 1.87D-02 DXMaxT set to 2.12D-01 ITU= -1 1 1 -1 1 0 Eigenvalues --- 0.00229 0.00237 0.00282 0.00369 0.00369 Eigenvalues --- 0.03548 0.04641 0.05085 0.05113 0.05416 Eigenvalues --- 0.05618 0.07368 0.10627 0.13491 0.15503 Eigenvalues --- 0.16000 0.16277 0.21790 0.22138 0.25293 Eigenvalues --- 0.26368 0.27458 0.30123 0.33894 0.34588 Eigenvalues --- 0.34745 0.34813 0.34813 0.34814 0.35403 Eigenvalues --- 0.45556 0.83792 1.04491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-4.67784094D-06. DidBck=T Rises=T En-DIIS coefs: 0.47258 0.52742 Iteration 1 RMS(Cart)= 0.00186432 RMS(Int)= 0.00000268 Iteration 2 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 ClnCor: largest displacement from symmetrization is 4.56D-04 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85771 -0.00012 0.00096 -0.00134 -0.00038 2.85733 R2 2.74484 -0.00018 -0.00281 0.00261 -0.00020 2.74464 R3 2.06204 -0.00010 -0.00050 0.00026 -0.00023 2.06181 R4 2.06204 -0.00010 -0.00050 0.00026 -0.00023 2.06181 R5 2.06400 -0.00003 -0.00038 0.00033 -0.00005 2.06395 R6 2.06197 0.00003 0.00007 -0.00001 0.00007 2.06204 R7 2.06197 0.00003 0.00007 -0.00001 0.00007 2.06204 R8 2.53588 -0.00041 0.00138 -0.00194 -0.00056 2.53532 R9 2.74103 -0.00067 -0.00185 0.00036 -0.00148 2.73954 R10 2.27950 -0.00006 0.00032 -0.00029 0.00003 2.27953 R11 2.26443 -0.00010 0.00025 -0.00031 -0.00006 2.26437 R12 2.01028 -0.00004 -0.00061 0.00060 -0.00001 2.01028 A1 1.87757 -0.00027 -0.00169 0.00064 -0.00105 1.87651 A2 1.95880 0.00014 0.00127 -0.00055 0.00072 1.95951 A3 1.95880 0.00014 0.00127 -0.00055 0.00072 1.95951 A4 1.89116 0.00003 -0.00047 0.00026 -0.00023 1.89093 A5 1.89116 0.00003 -0.00047 0.00026 -0.00023 1.89093 A6 1.88431 -0.00007 -0.00002 0.00000 0.00002 1.88432 A7 1.91113 -0.00015 -0.00175 0.00107 -0.00067 1.91045 A8 1.93793 0.00010 0.00064 -0.00020 0.00044 1.93837 A9 1.93793 0.00010 0.00064 -0.00019 0.00044 1.93837 A10 1.89032 0.00003 0.00036 -0.00010 0.00024 1.89057 A11 1.89032 0.00003 0.00036 -0.00009 0.00024 1.89057 A12 1.89494 -0.00012 -0.00024 -0.00050 -0.00070 1.89425 A13 2.02228 -0.00054 -0.00134 -0.00026 -0.00160 2.02068 A14 1.94153 -0.00026 -0.00199 0.00151 -0.00049 1.94104 A15 2.18213 0.00035 0.00249 -0.00169 0.00080 2.18292 A16 2.15953 -0.00009 -0.00049 0.00018 -0.00031 2.15922 A17 3.19047 0.00024 0.00660 -0.00265 0.00391 3.19438 A18 3.14211 -0.00003 -0.00137 -0.00078 -0.00200 3.14011 A19 3.12264 -0.00005 -0.00266 0.00130 -0.00161 3.12103 A20 3.14134 0.00000 0.00068 -0.00064 0.00098 3.14232 D1 3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D2 -1.05503 0.00001 -0.00028 0.00044 0.00014 -1.05489 D3 1.05503 -0.00001 0.00028 -0.00046 -0.00014 1.05489 D4 1.06292 0.00006 0.00092 -0.00041 0.00054 1.06345 D5 -3.13370 0.00006 0.00064 0.00004 0.00068 -3.13303 D6 -1.02365 0.00005 0.00120 -0.00086 0.00040 -1.02325 D7 -1.06292 -0.00006 -0.00092 0.00040 -0.00054 -1.06345 D8 1.02365 -0.00005 -0.00120 0.00085 -0.00040 1.02325 D9 3.13370 -0.00006 -0.00064 -0.00005 -0.00068 3.13303 D10 3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D11 -1.02015 0.00003 0.00027 -0.00015 0.00011 -1.02003 D12 1.02015 -0.00003 -0.00027 0.00014 -0.00011 1.02003 D13 3.14159 0.00000 0.00000 -0.00005 0.00000 3.14159 D14 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 0.00003 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000666 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.005447 0.001800 NO RMS Displacement 0.001866 0.001200 NO Predicted change in Energy=-2.336068D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052499 0.074646 0.053258 2 6 0 1.200167 -0.770423 0.107444 3 1 0 1.239971 -1.418785 -0.770582 4 1 0 2.094737 -0.145609 0.113293 5 1 0 1.210595 -1.399399 0.999050 6 8 0 -0.062728 0.917464 1.236057 7 6 0 -1.113717 1.742811 1.355264 8 6 0 -1.023959 2.534929 2.566104 9 6 0 -1.006525 3.218024 3.550427 10 1 0 -0.989630 3.823782 4.424742 11 8 0 -2.022447 1.826308 0.566381 12 1 0 -0.960162 -0.530799 0.055216 13 1 0 -0.079285 0.718362 -0.827271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512035 0.000000 3 H 2.139982 1.092193 0.000000 4 H 2.159337 1.091184 1.769982 0.000000 5 H 2.159337 1.091184 1.769982 1.771514 0.000000 6 O 1.452398 2.391158 3.343903 2.654313 2.654313 7 C 2.367314 3.636957 4.478253 3.924640 3.924640 8 C 3.648441 4.681570 5.647185 4.788301 4.788301 9 C 4.798039 5.712384 6.724422 5.722389 5.722389 10 H 5.834733 6.673904 7.710189 6.622535 6.622535 11 O 2.685574 4.163998 4.791812 4.587477 4.587477 12 H 1.091063 2.174205 2.512179 3.079635 2.521404 13 H 1.091063 2.174205 2.512179 2.521404 3.079635 6 7 8 9 10 6 O 0.000000 7 C 1.341635 0.000000 8 C 2.304166 1.449704 0.000000 9 C 3.397003 2.646976 1.198254 0.000000 10 H 4.412883 3.710463 2.262047 1.063793 0.000000 11 O 2.261628 1.206275 2.344785 3.445795 4.465822 12 H 2.072978 2.623548 3.963246 5.125653 6.168955 13 H 2.072978 2.623548 3.963246 5.125653 6.168955 11 12 13 11 O 0.000000 12 H 2.635468 0.000000 13 H 2.635468 1.764973 0.000000 Stoichiometry C5H6O2 Framework group CS[SG(C5H2O2),X(H4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.367121 -1.028290 -0.000000 2 6 0 1.308672 -2.539194 -0.000000 3 1 0 2.323632 -2.942607 -0.000000 4 1 0 0.791539 -2.911605 0.885757 5 1 0 0.791539 -2.911605 -0.885757 6 8 0 0.000000 -0.537941 -0.000000 7 6 0 -0.141286 0.796234 0.000000 8 6 0 -1.540483 1.175562 0.000000 9 6 0 -2.678111 1.551880 0.000000 10 1 0 -3.688594 1.884416 0.000000 11 8 0 0.767478 1.589484 0.000000 12 1 0 1.873291 -0.634046 -0.882487 13 1 0 1.873291 -0.634046 0.882487 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4825272 1.4838545 1.2259246 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 169 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 155 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.4409591126 Hartrees. NAtoms= 13 NActive= 13 NUniq= 11 SFac= 1.40D+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= 225 RedAO= T EigKep= 9.09D-06 NBF= 155 70 NBsUse= 224 1.00D-06 EigRej= 9.79D-07 NBFU= 154 70 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385195/Gau-314523.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000635 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -344.635739240 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0039 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 0.000025553 -0.000112465 -0.000133688 2 6 -0.000049629 0.000017077 -0.000025366 3 1 0.000010951 -0.000007156 0.000000802 4 1 0.000013977 -0.000009833 0.000018086 5 1 0.000022987 0.000002944 0.000009059 6 8 -0.000041341 0.000107996 0.000111602 7 6 0.000069552 -0.000045094 0.000005595 8 6 -0.000023161 -0.000029769 -0.000065257 9 6 0.000002779 0.000021914 0.000033793 10 1 -0.000002410 -0.000021466 -0.000032791 11 8 -0.000017030 0.000034983 0.000032520 12 1 0.000008280 0.000040845 0.000008403 13 1 -0.000020507 0.000000023 0.000037242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133688 RMS 0.000046341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109337 RMS 0.000027306 Search for a local minimum. Step number 7 out of a maximum of 57 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 3 2 4 5 6 7 DE= -2.49D-06 DEPred=-2.34D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.89D-03 DXNew= 3.5676D-01 1.7671D-02 Trust test= 1.07D+00 RLast= 5.89D-03 DXMaxT set to 2.12D-01 ITU= 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00228 0.00237 0.00282 0.00369 0.00369 Eigenvalues --- 0.03650 0.04619 0.05089 0.05091 0.05348 Eigenvalues --- 0.05619 0.07386 0.10163 0.13487 0.15320 Eigenvalues --- 0.16000 0.16339 0.21617 0.22432 0.24693 Eigenvalues --- 0.26167 0.27278 0.28814 0.34226 0.34466 Eigenvalues --- 0.34771 0.34813 0.34813 0.34965 0.35683 Eigenvalues --- 0.44814 0.84571 1.04509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-1.69257232D-07. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.49009 0.00000 0.50991 Iteration 1 RMS(Cart)= 0.00156110 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000021 ClnCor: largest displacement from symmetrization is 2.86D-06 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85733 -0.00000 0.00112 0.00000 0.00112 2.85845 R2 2.74464 0.00011 -0.00261 0.00000 -0.00261 2.74202 R3 2.06181 -0.00003 -0.00036 0.00000 -0.00036 2.06145 R4 2.06181 -0.00003 -0.00036 0.00000 -0.00036 2.06145 R5 2.06395 0.00000 -0.00034 0.00000 -0.00034 2.06360 R6 2.06204 0.00001 0.00004 0.00000 0.00004 2.06208 R7 2.06204 0.00001 0.00004 0.00000 0.00004 2.06208 R8 2.53532 -0.00005 0.00162 0.00000 0.00162 2.53694 R9 2.73954 -0.00007 -0.00103 0.00000 -0.00103 2.73852 R10 2.27953 -0.00001 0.00030 0.00000 0.00030 2.27982 R11 2.26437 0.00000 0.00027 0.00000 0.00027 2.26464 R12 2.01028 -0.00004 -0.00058 0.00000 -0.00058 2.00969 A1 1.87651 0.00001 -0.00110 0.00000 -0.00110 1.87541 A2 1.95951 0.00002 0.00086 0.00000 0.00086 1.96038 A3 1.95951 0.00002 0.00086 0.00000 0.00086 1.96038 A4 1.89093 -0.00002 -0.00034 0.00000 -0.00034 1.89059 A5 1.89093 -0.00002 -0.00034 0.00000 -0.00034 1.89059 A6 1.88432 -0.00001 -0.00003 0.00000 -0.00003 1.88430 A7 1.91045 0.00002 -0.00134 0.00000 -0.00134 1.90911 A8 1.93837 0.00002 0.00039 0.00000 0.00039 1.93876 A9 1.93837 0.00002 0.00039 0.00000 0.00039 1.93876 A10 1.89057 -0.00001 0.00022 0.00000 0.00022 1.89079 A11 1.89057 -0.00001 0.00022 0.00000 0.00022 1.89079 A12 1.89425 -0.00003 0.00012 0.00000 0.00012 1.89437 A13 2.02068 -0.00001 -0.00048 0.00000 -0.00048 2.02020 A14 1.94104 0.00000 -0.00168 0.00000 -0.00168 1.93936 A15 2.18292 0.00006 0.00200 0.00000 0.00200 2.18492 A16 2.15922 -0.00006 -0.00032 0.00000 -0.00032 2.15890 A17 3.19438 0.00000 0.00439 0.00000 0.00439 3.19877 A18 3.14011 0.00000 -0.00030 0.00000 -0.00030 3.13981 A19 3.12103 -0.00000 -0.00175 0.00000 -0.00175 3.11928 A20 3.14232 -0.00000 0.00016 0.00000 0.00016 3.14248 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.05489 0.00001 -0.00034 0.00000 -0.00034 -1.05523 D3 1.05489 -0.00001 0.00034 0.00000 0.00034 1.05523 D4 1.06345 0.00001 0.00062 0.00000 0.00062 1.06407 D5 -3.13303 0.00001 0.00028 0.00000 0.00028 -3.13275 D6 -1.02325 -0.00000 0.00096 0.00000 0.00096 -1.02229 D7 -1.06345 -0.00001 -0.00062 0.00000 -0.00062 -1.06407 D8 1.02325 0.00000 -0.00096 0.00000 -0.00096 1.02229 D9 3.13303 -0.00001 -0.00028 0.00000 -0.00028 3.13275 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.02003 0.00002 0.00020 0.00000 0.00020 -1.01983 D12 1.02003 -0.00002 -0.00020 0.00000 -0.00020 1.01983 D13 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D15 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.005209 0.001800 NO RMS Displacement 0.001562 0.001200 NO Predicted change in Energy=-5.210075D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052765 0.074862 0.053298 2 6 0 1.200500 -0.770357 0.107870 3 1 0 1.239290 -1.418165 -0.770384 4 1 0 2.095251 -0.145765 0.113477 5 1 0 1.211055 -1.399632 0.999289 6 8 0 -0.061957 0.916399 1.235320 7 6 0 -1.113450 1.742430 1.354992 8 6 0 -1.021202 2.532943 2.566043 9 6 0 -1.006408 3.217388 3.549644 10 1 0 -0.991571 3.823960 4.423057 11 8 0 -2.023501 1.827917 0.567607 12 1 0 -0.960719 -0.529799 0.055747 13 1 0 -0.080005 0.719129 -0.826576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512628 0.000000 3 H 2.139390 1.092013 0.000000 4 H 2.160155 1.091204 1.769995 0.000000 5 H 2.160155 1.091204 1.769995 1.771623 0.000000 6 O 1.451015 2.389579 3.341599 2.653351 2.653351 7 C 2.366483 3.636451 4.476826 3.924589 3.924589 8 C 3.646082 4.678714 5.643831 4.785691 4.785691 9 C 4.796805 5.711248 6.722660 5.721742 5.721742 10 H 5.833685 6.673361 7.708985 6.622662 6.622662 11 O 2.687288 4.166122 4.793024 4.589747 4.589747 12 H 1.090872 2.175190 2.512315 3.080546 2.522594 13 H 1.090872 2.175190 2.512315 2.522594 3.080546 6 7 8 9 10 6 O 0.000000 7 C 1.342492 0.000000 8 C 2.303082 1.449160 0.000000 9 C 3.397445 2.646404 1.198397 0.000000 10 H 4.413588 3.709534 2.261880 1.063485 0.000000 11 O 2.263705 1.206431 2.344229 3.443494 4.462461 12 H 2.071389 2.621906 3.960509 5.123555 6.166811 13 H 2.071389 2.621906 3.960509 5.123555 6.166811 11 12 13 11 O 0.000000 12 H 2.636349 0.000000 13 H 2.636349 1.764645 0.000000 Stoichiometry C5H6O2 Framework group CS[SG(C5H2O2),X(H4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.365439 -1.029794 -0.000000 2 6 0 1.304139 -2.541180 -0.000000 3 1 0 2.318718 -2.945061 -0.000000 4 1 0 0.786662 -2.913043 0.885812 5 1 0 0.786662 -2.913043 -0.885812 6 8 0 0.000000 -0.538854 -0.000000 7 6 0 -0.139700 0.796350 0.000000 8 6 0 -1.538532 1.174945 0.000000 9 6 0 -2.674729 1.556011 0.000000 10 1 0 -3.683642 1.892306 0.000000 11 8 0 0.768593 1.590377 0.000000 12 1 0 1.871574 -0.635668 -0.882322 13 1 0 1.871574 -0.635668 0.882322 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4801936 1.4845386 1.2263057 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 169 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 155 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.4580783019 Hartrees. NAtoms= 13 NActive= 13 NUniq= 11 SFac= 1.40D+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= 225 RedAO= T EigKep= 9.11D-06 NBF= 155 70 NBsUse= 224 1.00D-06 EigRej= 9.94D-07 NBFU= 154 70 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385195/Gau-314523.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000696 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -344.635734139 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0039 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 0.000462845 -0.000435182 -0.000153999 2 6 -0.000389507 0.000065856 -0.000295578 3 1 0.000140968 -0.000144123 -0.000063295 4 1 -0.000049580 0.000019018 0.000015140 5 1 -0.000030759 0.000045707 -0.000003715 6 8 -0.000866083 0.000847095 0.000334560 7 6 0.000380225 -0.000200703 0.000095436 8 6 -0.000300385 0.000490057 0.000393839 9 6 0.000052416 -0.000286129 -0.000352695 10 1 0.000035581 0.000098317 0.000174683 11 8 0.000532702 -0.000288611 0.000123201 12 1 -0.000032109 -0.000173573 -0.000085804 13 1 0.000063685 -0.000037728 -0.000181773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866083 RMS 0.000307608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001010258 RMS 0.000263987 Search for a local minimum. Step number 8 out of a maximum of 57 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 3 2 4 5 6 7 8 DE= 5.10D-06 DEPred=-5.21D-06 R=-9.79D-01 Trust test=-9.79D-01 RLast= 7.11D-03 DXMaxT set to 1.06D-01 ITU= -1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00228 0.00237 0.00282 0.00369 0.00369 Eigenvalues --- 0.03627 0.04633 0.05081 0.05096 0.05332 Eigenvalues --- 0.05627 0.07373 0.10195 0.13482 0.15238 Eigenvalues --- 0.16000 0.16343 0.21330 0.22439 0.24303 Eigenvalues --- 0.26124 0.27653 0.29354 0.33256 0.34527 Eigenvalues --- 0.34755 0.34813 0.34813 0.34870 0.36043 Eigenvalues --- 0.44488 0.85492 1.04508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-1.03863455D-05. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.18958 0.00000 0.00000 0.81042 Iteration 1 RMS(Cart)= 0.00121743 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 4.10D-07 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85845 -0.00028 0.00087 0.00000 0.00087 2.85933 R2 2.74202 0.00101 -0.00204 0.00000 -0.00204 2.73998 R3 2.06145 0.00012 -0.00028 0.00000 -0.00028 2.06117 R4 2.06145 0.00012 -0.00028 0.00000 -0.00028 2.06117 R5 2.06360 0.00014 -0.00027 0.00000 -0.00027 2.06334 R6 2.06208 -0.00003 0.00003 0.00000 0.00003 2.06211 R7 2.06208 -0.00003 0.00003 0.00000 0.00003 2.06211 R8 2.53694 -0.00062 0.00126 0.00000 0.00126 2.53820 R9 2.73852 0.00033 -0.00080 0.00000 -0.00080 2.73772 R10 2.27982 -0.00050 0.00023 0.00000 0.00023 2.28005 R11 2.26464 -0.00025 0.00021 0.00000 0.00021 2.26485 R12 2.00969 0.00020 -0.00045 0.00000 -0.00045 2.00924 A1 1.87541 0.00032 -0.00085 0.00000 -0.00085 1.87456 A2 1.96038 -0.00018 0.00067 0.00000 0.00067 1.96105 A3 1.96038 -0.00018 0.00067 0.00000 0.00067 1.96105 A4 1.89059 -0.00001 -0.00027 0.00000 -0.00027 1.89032 A5 1.89059 -0.00001 -0.00027 0.00000 -0.00027 1.89032 A6 1.88430 0.00007 -0.00002 0.00000 -0.00002 1.88427 A7 1.90911 0.00026 -0.00105 0.00000 -0.00105 1.90806 A8 1.93876 -0.00010 0.00030 0.00000 0.00030 1.93907 A9 1.93876 -0.00010 0.00030 0.00000 0.00030 1.93907 A10 1.89079 -0.00006 0.00017 0.00000 0.00017 1.89096 A11 1.89079 -0.00006 0.00017 0.00000 0.00017 1.89096 A12 1.89437 0.00004 0.00009 0.00000 0.00009 1.89446 A13 2.02020 0.00019 -0.00037 0.00000 -0.00037 2.01983 A14 1.93936 0.00056 -0.00131 0.00000 -0.00131 1.93806 A15 2.18492 -0.00069 0.00156 0.00000 0.00156 2.18648 A16 2.15890 0.00013 -0.00025 0.00000 -0.00025 2.15865 A17 3.19877 -0.00030 0.00342 0.00000 0.00342 3.20219 A18 3.13981 -0.00007 -0.00024 0.00000 -0.00024 3.13957 A19 3.11928 0.00006 -0.00137 0.00000 -0.00137 3.11791 A20 3.14248 0.00001 0.00012 0.00000 0.00012 3.14260 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05523 0.00004 -0.00027 0.00000 -0.00027 -1.05550 D3 1.05523 -0.00004 0.00027 0.00000 0.00027 1.05550 D4 1.06407 -0.00009 0.00048 0.00000 0.00048 1.06455 D5 -3.13275 -0.00005 0.00022 0.00000 0.00022 -3.13253 D6 -1.02229 -0.00012 0.00075 0.00000 0.00075 -1.02154 D7 -1.06407 0.00009 -0.00048 0.00000 -0.00048 -1.06455 D8 1.02229 0.00012 -0.00075 0.00000 -0.00075 1.02154 D9 3.13275 0.00005 -0.00022 0.00000 -0.00022 3.13253 D10 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D11 -1.01983 -0.00004 0.00016 0.00000 0.00016 -1.01968 D12 1.01983 0.00004 -0.00016 0.00000 -0.00016 1.01968 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D14 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.001010 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.004056 0.001800 NO RMS Displacement 0.001218 0.001200 NO Predicted change in Energy=-1.096713D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052972 0.075031 0.053331 2 6 0 1.200759 -0.770304 0.108203 3 1 0 1.238759 -1.417681 -0.770229 4 1 0 2.095651 -0.145886 0.113620 5 1 0 1.211412 -1.399814 0.999474 6 8 0 -0.061357 0.915571 1.234746 7 6 0 -1.113242 1.742135 1.354782 8 6 0 -1.019056 2.531395 2.565994 9 6 0 -1.006318 3.216889 3.549028 10 1 0 -0.993081 3.824091 4.421736 11 8 0 -2.024320 1.829173 0.568568 12 1 0 -0.961152 -0.529019 0.056163 13 1 0 -0.080566 0.719728 -0.826032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513091 0.000000 3 H 2.138928 1.091872 0.000000 4 H 2.160792 1.091220 1.770005 0.000000 5 H 2.160792 1.091220 1.770005 1.771709 0.000000 6 O 1.449937 2.388349 3.339805 2.652602 2.652602 7 C 2.365836 3.636057 4.475715 3.924551 3.924551 8 C 3.644244 4.676487 5.641216 4.783657 4.783657 9 C 4.795835 5.710357 6.721279 5.721232 5.721232 10 H 5.832856 6.672928 7.708034 6.622752 6.622752 11 O 2.688623 4.167775 4.793968 4.591514 4.591514 12 H 1.090722 2.175956 2.512420 3.081256 2.523520 13 H 1.090722 2.175956 2.512420 2.523520 3.081256 6 7 8 9 10 6 O 0.000000 7 C 1.343160 0.000000 8 C 2.302237 1.448736 0.000000 9 C 3.397781 2.645949 1.198508 0.000000 10 H 4.414125 3.708799 2.261751 1.063245 0.000000 11 O 2.265322 1.206553 2.343796 3.441689 4.459827 12 H 2.070152 2.620626 3.958376 5.121911 6.165129 13 H 2.070152 2.620626 3.958376 5.121911 6.165129 11 12 13 11 O 0.000000 12 H 2.637035 0.000000 13 H 2.637035 1.764389 0.000000 Stoichiometry C5H6O2 Framework group CS[SG(C5H2O2),X(H4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.364131 -1.030957 -0.000000 2 6 0 1.300617 -2.542714 -0.000000 3 1 0 2.314902 -2.946954 -0.000000 4 1 0 0.782876 -2.914153 0.885855 5 1 0 0.782876 -2.914153 -0.885855 6 8 0 0.000000 -0.539565 -0.000000 7 6 0 -0.138469 0.796438 0.000000 8 6 0 -1.537019 1.174456 0.000000 9 6 0 -2.672089 1.559210 -0.000000 10 1 0 -3.679771 1.898424 -0.000000 11 8 0 0.769453 1.591075 0.000000 12 1 0 1.870236 -0.636920 -0.882195 13 1 0 1.870236 -0.636920 0.882195 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4784077 1.4850733 1.2266047 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 169 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 155 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.4716225359 Hartrees. NAtoms= 13 NActive= 13 NUniq= 11 SFac= 1.40D+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= 225 RedAO= T EigKep= 1.01D-06 NBF= 155 70 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 155 70 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385195/Gau-314523.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000540 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -344.635743492 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0039 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 0.000800032 -0.000688261 -0.000175662 2 6 -0.000650864 0.000101394 -0.000506155 3 1 0.000242543 -0.000253057 -0.000116102 4 1 -0.000098635 0.000041088 0.000013737 5 1 -0.000071668 0.000079329 -0.000013279 6 8 -0.001500678 0.001420726 0.000513097 7 6 0.000626386 -0.000330810 0.000156981 8 6 -0.000535512 0.000912958 0.000757758 9 6 0.000105237 -0.000532710 -0.000649007 10 1 0.000062544 0.000197567 0.000342086 11 8 0.000956331 -0.000541893 0.000187538 12 1 -0.000065149 -0.000341132 -0.000158027 13 1 0.000129434 -0.000065197 -0.000352965 ------------------------------------------------------------------- Cartesian Forces: Max 0.001500678 RMS 0.000534922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001720491 RMS 0.000468424 Search for a local minimum. Step number 9 out of a maximum of 57 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 3 2 4 5 6 7 8 9 DE= -9.35D-06 DEPred=-1.10D-05 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 5.54D-03 DXNew= 1.7838D-01 1.6608D-02 Trust test= 8.53D-01 RLast= 5.54D-03 DXMaxT set to 1.06D-01 ITU= 1 -1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00228 0.00237 0.00282 0.00369 0.00369 Eigenvalues --- 0.03695 0.04628 0.05074 0.05101 0.05321 Eigenvalues --- 0.05632 0.07468 0.10021 0.13479 0.15189 Eigenvalues --- 0.16000 0.16340 0.21332 0.22499 0.24165 Eigenvalues --- 0.26099 0.27527 0.29537 0.33277 0.34512 Eigenvalues --- 0.34752 0.34813 0.34813 0.34872 0.36278 Eigenvalues --- 0.44512 0.86236 1.04411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-3.22672324D-05. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=T Rises=F RFO-DIIS coefs: -1.21984 2.21984 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00262466 RMS(Int)= 0.00000512 Iteration 2 RMS(Cart)= 0.00000868 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 1.07D-04 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85933 -0.00048 -0.00194 -0.00019 -0.00213 2.85720 R2 2.73998 0.00172 0.00452 0.00059 0.00511 2.74509 R3 2.06117 0.00024 0.00063 -0.00007 0.00056 2.06173 R4 2.06117 0.00024 0.00063 -0.00007 0.00056 2.06173 R5 2.06334 0.00025 0.00059 0.00003 0.00062 2.06396 R6 2.06211 -0.00006 -0.00007 0.00003 -0.00004 2.06206 R7 2.06211 -0.00006 -0.00007 0.00002 -0.00004 2.06206 R8 2.53820 -0.00106 -0.00280 -0.00026 -0.00306 2.53514 R9 2.73772 0.00067 0.00178 -0.00021 0.00157 2.73928 R10 2.28005 -0.00088 -0.00051 0.00000 -0.00051 2.27955 R11 2.26485 -0.00044 -0.00046 -0.00004 -0.00050 2.26435 R12 2.00924 0.00039 0.00101 -0.00010 0.00091 2.01015 A1 1.87456 0.00056 0.00189 0.00008 0.00197 1.87653 A2 1.96105 -0.00034 -0.00149 0.00022 -0.00127 1.95977 A3 1.96105 -0.00034 -0.00149 0.00022 -0.00127 1.95977 A4 1.89032 -0.00000 0.00059 -0.00021 0.00038 1.89070 A5 1.89032 -0.00000 0.00059 -0.00021 0.00038 1.89070 A6 1.88427 0.00014 0.00005 -0.00013 -0.00006 1.88421 A7 1.90806 0.00046 0.00232 0.00025 0.00258 1.91064 A8 1.93907 -0.00018 -0.00068 0.00007 -0.00061 1.93846 A9 1.93907 -0.00018 -0.00068 0.00007 -0.00061 1.93846 A10 1.89096 -0.00010 -0.00039 -0.00004 -0.00043 1.89053 A11 1.89096 -0.00010 -0.00039 -0.00004 -0.00043 1.89053 A12 1.89446 0.00010 -0.00021 -0.00032 -0.00052 1.89394 A13 2.01983 0.00035 0.00083 0.00005 0.00088 2.02070 A14 1.93806 0.00100 0.00290 0.00014 0.00304 1.94110 A15 2.18648 -0.00127 -0.00345 0.00010 -0.00335 2.18313 A16 2.15865 0.00028 0.00055 -0.00024 0.00031 2.15896 A17 3.20219 -0.00056 -0.00759 0.00035 -0.00726 3.19493 A18 3.13957 -0.00013 0.00053 -0.00019 0.00033 3.13990 A19 3.11791 0.00011 0.00304 -0.00006 0.00289 3.12081 A20 3.14260 0.00002 -0.00027 0.00016 -0.00017 3.14243 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05550 0.00006 0.00059 0.00016 0.00074 -1.05475 D3 1.05550 -0.00006 -0.00059 -0.00015 -0.00074 1.05475 D4 1.06455 -0.00016 -0.00107 0.00008 -0.00098 1.06357 D5 -3.13253 -0.00010 -0.00048 0.00024 -0.00024 -3.13277 D6 -1.02154 -0.00022 -0.00167 -0.00008 -0.00173 -1.02327 D7 -1.06455 0.00016 0.00107 -0.00007 0.00098 -1.06357 D8 1.02154 0.00022 0.00167 0.00008 0.00173 1.02327 D9 3.13253 0.00010 0.00048 -0.00023 0.00024 3.13277 D10 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D11 -1.01968 -0.00008 -0.00035 0.00019 -0.00017 -1.01984 D12 1.01968 0.00008 0.00035 -0.00018 0.00017 1.01984 D13 3.14159 -0.00000 0.00000 0.00002 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 D15 3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001720 0.000450 NO RMS Force 0.000468 0.000300 NO Maximum Displacement 0.008713 0.001800 NO RMS Displacement 0.002621 0.001200 NO Predicted change in Energy=-1.613550D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052439 0.074538 0.053165 2 6 0 1.200133 -0.770548 0.107232 3 1 0 1.240030 -1.418955 -0.770764 4 1 0 2.094794 -0.145844 0.113194 5 1 0 1.210740 -1.399509 0.998863 6 8 0 -0.062586 0.917456 1.236189 7 6 0 -1.113455 1.742786 1.355490 8 6 0 -1.023667 2.534809 2.566225 9 6 0 -1.006796 3.218167 3.550359 10 1 0 -0.990195 3.824028 4.424527 11 8 0 -2.022342 1.826529 0.566799 12 1 0 -0.960252 -0.530602 0.055261 13 1 0 -0.079446 0.718457 -0.827154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511963 0.000000 3 H 2.140060 1.092200 0.000000 4 H 2.159347 1.091197 1.769976 0.000000 5 H 2.159347 1.091197 1.769976 1.771338 0.000000 6 O 1.452639 2.391309 3.344172 2.654432 2.654432 7 C 2.367458 3.636988 4.478443 3.924676 3.924676 8 C 3.648519 4.681594 5.647307 4.788325 4.788325 9 C 4.798288 5.712749 6.724822 5.722808 5.722808 10 H 5.834969 6.674331 7.710630 6.623038 6.623038 11 O 2.685853 4.164175 4.792213 4.587681 4.587681 12 H 1.091019 2.174290 2.512514 3.079724 2.521624 13 H 1.091019 2.174290 2.512514 2.521624 3.079724 6 7 8 9 10 6 O 0.000000 7 C 1.341540 0.000000 8 C 2.304019 1.449567 0.000000 9 C 3.397085 2.646805 1.198241 0.000000 10 H 4.412949 3.710223 2.261966 1.063726 0.000000 11 O 2.261668 1.206284 2.344508 3.445232 4.465131 12 H 2.072986 2.623425 3.963043 5.125539 6.168808 13 H 2.072986 2.623425 3.963043 5.125539 6.168808 11 12 13 11 O 0.000000 12 H 2.635483 0.000000 13 H 2.635483 1.764830 0.000000 Stoichiometry C5H6O2 Framework group CS[SG(C5H2O2),X(H4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.367444 -1.028176 -0.000000 2 6 0 1.309325 -2.539021 -0.000000 3 1 0 2.324304 -2.942406 -0.000000 4 1 0 0.792162 -2.911636 0.885669 5 1 0 0.792162 -2.911636 -0.885669 6 8 0 0.000000 -0.538015 -0.000000 7 6 0 -0.141566 0.796035 0.000000 8 6 0 -1.540691 1.175104 0.000000 9 6 0 -2.678151 1.551888 0.000000 10 1 0 -3.688507 1.884594 0.000000 11 8 0 0.766873 1.589671 0.000000 12 1 0 1.873361 -0.633570 -0.882415 13 1 0 1.873361 -0.633570 0.882415 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4846994 1.4836927 1.2258884 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 169 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 155 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.4413749943 Hartrees. NAtoms= 13 NActive= 13 NUniq= 11 SFac= 1.40D+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= 225 RedAO= T EigKep= 9.08D-06 NBF= 155 70 NBsUse= 224 1.00D-06 EigRej= 9.80D-07 NBFU= 154 70 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385195/Gau-314523.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000000 -0.000000 -0.001317 Ang= -0.15 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -344.635739321 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0039 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 -0.000017143 -0.000016205 -0.000040050 2 6 0.000003050 -0.000000875 0.000001805 3 1 -0.000001780 0.000002166 0.000001288 4 1 0.000001288 0.000000840 0.000001775 5 1 0.000000939 0.000000344 0.000002125 6 8 0.000010957 0.000006746 0.000020487 7 6 0.000030780 -0.000035724 -0.000019845 8 6 -0.000030628 0.000014986 -0.000009360 9 6 0.000016985 0.000005113 0.000024191 10 1 -0.000002803 0.000008158 0.000008750 11 8 -0.000013918 0.000004356 -0.000007726 12 1 0.000001466 0.000005514 0.000007951 13 1 0.000000808 0.000004581 0.000008610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040050 RMS 0.000014467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034781 RMS 0.000010972 Search for a local minimum. Step number 10 out of a maximum of 57 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 3 2 4 5 6 7 8 9 10 DE= 4.17D-06 DEPred=-1.61D-05 R=-2.58D-01 Trust test=-2.58D-01 RLast= 1.23D-02 DXMaxT set to 5.30D-02 ITU= -1 1 -1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00228 0.00237 0.00282 0.00369 0.00369 Eigenvalues --- 0.03691 0.04585 0.04975 0.05090 0.05274 Eigenvalues --- 0.05617 0.07403 0.09681 0.13487 0.15301 Eigenvalues --- 0.16000 0.16379 0.20123 0.22338 0.23629 Eigenvalues --- 0.26486 0.27927 0.31595 0.33263 0.34469 Eigenvalues --- 0.34746 0.34813 0.34813 0.35127 0.36671 Eigenvalues --- 0.44223 0.86392 1.05937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-3.41651183D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.43476 0.56524 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00012965 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000029 ClnCor: largest displacement from symmetrization is 8.64D-05 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85720 0.00000 0.00121 -0.00121 -0.00001 2.85719 R2 2.74509 0.00002 -0.00289 0.00298 0.00010 2.74519 R3 2.06173 -0.00000 -0.00032 0.00030 -0.00002 2.06170 R4 2.06173 -0.00000 -0.00032 0.00030 -0.00002 2.06170 R5 2.06396 -0.00000 -0.00035 0.00035 -0.00000 2.06396 R6 2.06206 0.00000 0.00002 -0.00002 0.00001 2.06207 R7 2.06206 0.00000 0.00002 -0.00002 0.00001 2.06207 R8 2.53514 -0.00000 0.00173 -0.00177 -0.00004 2.53510 R9 2.73928 0.00003 -0.00089 0.00096 0.00007 2.73936 R10 2.27955 0.00002 0.00029 -0.00026 0.00003 2.27958 R11 2.26435 0.00003 0.00028 -0.00026 0.00003 2.26437 R12 2.01015 0.00001 -0.00051 0.00055 0.00003 2.01018 A1 1.87653 -0.00001 -0.00111 0.00106 -0.00005 1.87648 A2 1.95977 0.00001 0.00072 -0.00065 0.00007 1.95985 A3 1.95977 0.00001 0.00072 -0.00065 0.00007 1.95985 A4 1.89070 -0.00000 -0.00021 0.00013 -0.00006 1.89063 A5 1.89070 -0.00000 -0.00021 0.00013 -0.00006 1.89063 A6 1.88421 0.00000 0.00003 0.00003 0.00003 1.88424 A7 1.91064 -0.00000 -0.00146 0.00146 0.00000 1.91064 A8 1.93846 0.00000 0.00034 -0.00033 0.00001 1.93847 A9 1.93846 0.00000 0.00034 -0.00033 0.00001 1.93847 A10 1.89053 0.00000 0.00024 -0.00024 0.00002 1.89055 A11 1.89053 0.00000 0.00024 -0.00024 0.00002 1.89055 A12 1.89394 -0.00000 0.00030 -0.00033 -0.00007 1.89387 A13 2.02070 -0.00003 -0.00050 0.00034 -0.00015 2.02055 A14 1.94110 0.00002 -0.00172 0.00179 0.00007 1.94117 A15 2.18313 -0.00000 0.00190 -0.00189 0.00000 2.18313 A16 2.15896 -0.00001 -0.00018 0.00010 -0.00008 2.15888 A17 3.19493 -0.00003 0.00410 -0.00462 -0.00050 3.19443 A18 3.13990 0.00001 -0.00018 0.00048 0.00029 3.14018 A19 3.12081 0.00001 -0.00164 0.00175 0.00020 3.12101 A20 3.14243 -0.00000 0.00010 -0.00020 -0.00014 3.14229 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.05475 0.00000 -0.00042 0.00044 0.00004 -1.05472 D3 1.05475 -0.00000 0.00042 -0.00044 -0.00004 1.05472 D4 1.06357 0.00000 0.00056 -0.00046 0.00007 1.06364 D5 -3.13277 0.00000 0.00013 -0.00003 0.00011 -3.13267 D6 -1.02327 0.00000 0.00098 -0.00090 0.00004 -1.02323 D7 -1.06357 -0.00000 -0.00056 0.00046 -0.00007 -1.06364 D8 1.02327 -0.00000 -0.00098 0.00090 -0.00004 1.02323 D9 3.13277 -0.00000 -0.00013 0.00003 -0.00011 3.13267 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.01984 0.00000 0.00009 -0.00009 0.00002 -1.01982 D12 1.01984 -0.00000 -0.00009 0.00009 -0.00002 1.01982 D13 3.14159 -0.00000 0.00000 0.00001 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000440 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-1.666213D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.512 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4526 -DE/DX = 0.0 ! ! R3 R(1,12) 1.091 -DE/DX = 0.0 ! ! R4 R(1,13) 1.091 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0922 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0912 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3415 -DE/DX = 0.0 ! ! R9 R(7,8) 1.4496 -DE/DX = 0.0 ! ! R10 R(7,11) 1.2063 -DE/DX = 0.0 ! ! R11 R(8,9) 1.1982 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0637 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.5173 -DE/DX = 0.0 ! ! A2 A(2,1,12) 112.2868 -DE/DX = 0.0 ! ! A3 A(2,1,13) 112.2868 -DE/DX = 0.0 ! ! A4 A(6,1,12) 108.3289 -DE/DX = 0.0 ! ! A5 A(6,1,13) 108.3289 -DE/DX = 0.0 ! ! A6 A(12,1,13) 107.9575 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.4715 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.0658 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.0658 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.3195 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.3195 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.5148 -DE/DX = 0.0 ! ! A13 A(1,6,7) 115.7777 -DE/DX = 0.0 ! ! A14 A(6,7,8) 111.2168 -DE/DX = 0.0 ! ! A15 A(6,7,11) 125.0839 -DE/DX = 0.0 ! ! A16 A(8,7,11) 123.6993 -DE/DX = 0.0 ! ! A17 L(7,8,9,4,-1) 183.0559 -DE/DX = 0.0 ! ! A18 L(8,9,10,4,-1) 179.9028 -DE/DX = 0.0 ! ! A19 L(7,8,9,4,-2) 178.809 -DE/DX = 0.0 ! ! A20 L(8,9,10,4,-2) 180.0478 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.4329 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.4329 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) 60.9382 -DE/DX = 0.0 ! ! D5 D(12,1,2,4) -179.4946 -DE/DX = 0.0 ! ! D6 D(12,1,2,5) -58.6289 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -60.9382 -DE/DX = 0.0 ! ! D8 D(13,1,2,4) 58.6289 -DE/DX = 0.0 ! ! D9 D(13,1,2,5) 179.4946 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(12,1,6,7) -58.4326 -DE/DX = 0.0 ! ! D12 D(13,1,6,7) 58.4326 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D14 D(1,6,7,11) 0.0 -DE/DX = 0.0 ! ! D15 D(6,7,8,11) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052439 0.074538 0.053165 2 6 0 1.200133 -0.770548 0.107232 3 1 0 1.240030 -1.418955 -0.770764 4 1 0 2.094794 -0.145844 0.113194 5 1 0 1.210740 -1.399509 0.998863 6 8 0 -0.062586 0.917456 1.236189 7 6 0 -1.113455 1.742786 1.355490 8 6 0 -1.023667 2.534809 2.566225 9 6 0 -1.006796 3.218167 3.550359 10 1 0 -0.990195 3.824028 4.424527 11 8 0 -2.022342 1.826529 0.566799 12 1 0 -0.960252 -0.530602 0.055261 13 1 0 -0.079446 0.718457 -0.827154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511963 0.000000 3 H 2.140060 1.092200 0.000000 4 H 2.159347 1.091197 1.769976 0.000000 5 H 2.159347 1.091197 1.769976 1.771338 0.000000 6 O 1.452639 2.391309 3.344172 2.654432 2.654432 7 C 2.367458 3.636988 4.478443 3.924676 3.924676 8 C 3.648519 4.681594 5.647307 4.788325 4.788325 9 C 4.798288 5.712749 6.724822 5.722808 5.722808 10 H 5.834969 6.674331 7.710630 6.623038 6.623038 11 O 2.685853 4.164175 4.792213 4.587681 4.587681 12 H 1.091019 2.174290 2.512514 3.079724 2.521624 13 H 1.091019 2.174290 2.512514 2.521624 3.079724 6 7 8 9 10 6 O 0.000000 7 C 1.341540 0.000000 8 C 2.304019 1.449567 0.000000 9 C 3.397085 2.646805 1.198241 0.000000 10 H 4.412949 3.710223 2.261966 1.063726 0.000000 11 O 2.261668 1.206284 2.344508 3.445232 4.465131 12 H 2.072986 2.623425 3.963043 5.125539 6.168808 13 H 2.072986 2.623425 3.963043 5.125539 6.168808 11 12 13 11 O 0.000000 12 H 2.635483 0.000000 13 H 2.635483 1.764830 0.000000 Stoichiometry C5H6O2 Framework group CS[SG(C5H2O2),X(H4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.367444 -1.028176 0.000000 2 6 0 1.309325 -2.539021 -0.000000 3 1 0 2.324304 -2.942406 -0.000000 4 1 0 0.792162 -2.911636 0.885669 5 1 0 0.792162 -2.911636 -0.885669 6 8 0 0.000000 -0.538015 -0.000000 7 6 0 -0.141566 0.796035 0.000000 8 6 0 -1.540691 1.175104 -0.000000 9 6 0 -2.678151 1.551888 -0.000000 10 1 0 -3.688507 1.884594 -0.000000 11 8 0 0.766873 1.589671 0.000000 12 1 0 1.873361 -0.633570 -0.882415 13 1 0 1.873361 -0.633570 0.882415 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4846994 1.4836927 1.2258884 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (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 -- -19.18481 -19.12886 -10.33193 -10.24047 -10.20103 Alpha occ. eigenvalues -- -10.19833 -10.17796 -1.12597 -1.04004 -0.80756 Alpha occ. eigenvalues -- -0.77727 -0.68983 -0.61939 -0.57314 -0.53918 Alpha occ. eigenvalues -- -0.51097 -0.48995 -0.44531 -0.42575 -0.41160 Alpha occ. eigenvalues -- -0.38080 -0.37284 -0.32579 -0.32294 -0.31317 Alpha occ. eigenvalues -- -0.29385 Alpha virt. eigenvalues -- -0.05827 0.00205 0.00595 0.01410 0.02876 Alpha virt. eigenvalues -- 0.03494 0.03518 0.06028 0.06067 0.06803 Alpha virt. eigenvalues -- 0.07381 0.07906 0.08682 0.09448 0.11998 Alpha virt. eigenvalues -- 0.12544 0.13041 0.13432 0.14857 0.15464 Alpha virt. eigenvalues -- 0.16084 0.16305 0.17628 0.18782 0.19224 Alpha virt. eigenvalues -- 0.19903 0.21846 0.22757 0.22976 0.23797 Alpha virt. eigenvalues -- 0.25412 0.26260 0.27606 0.29008 0.30036 Alpha virt. eigenvalues -- 0.30903 0.33563 0.34338 0.35491 0.38252 Alpha virt. eigenvalues -- 0.38576 0.40368 0.45167 0.45833 0.47361 Alpha virt. eigenvalues -- 0.49940 0.51799 0.52196 0.54008 0.56124 Alpha virt. eigenvalues -- 0.56592 0.56838 0.58151 0.58765 0.60243 Alpha virt. eigenvalues -- 0.60942 0.63008 0.63509 0.67189 0.67914 Alpha virt. eigenvalues -- 0.68122 0.69095 0.70920 0.73140 0.74239 Alpha virt. eigenvalues -- 0.76971 0.78534 0.81251 0.82031 0.85640 Alpha virt. eigenvalues -- 0.86237 0.88819 0.90171 0.91485 0.94278 Alpha virt. eigenvalues -- 0.98674 0.98936 0.99771 1.04746 1.06898 Alpha virt. eigenvalues -- 1.07869 1.09588 1.12091 1.15087 1.15686 Alpha virt. eigenvalues -- 1.16886 1.19038 1.20040 1.21433 1.24289 Alpha virt. eigenvalues -- 1.27239 1.34256 1.35937 1.43013 1.43618 Alpha virt. eigenvalues -- 1.44420 1.50241 1.53950 1.57557 1.59390 Alpha virt. eigenvalues -- 1.60667 1.66596 1.70790 1.73765 1.75047 Alpha virt. eigenvalues -- 1.76997 1.78992 1.88923 1.97105 2.00194 Alpha virt. eigenvalues -- 2.05080 2.06807 2.10261 2.10684 2.12760 Alpha virt. eigenvalues -- 2.14990 2.19868 2.20612 2.27858 2.28829 Alpha virt. eigenvalues -- 2.31751 2.37069 2.37718 2.45033 2.47795 Alpha virt. eigenvalues -- 2.51561 2.54279 2.62086 2.65260 2.66272 Alpha virt. eigenvalues -- 2.68250 2.72035 2.74416 2.79598 2.87125 Alpha virt. eigenvalues -- 2.90432 2.93387 2.96215 2.98404 3.03049 Alpha virt. eigenvalues -- 3.16035 3.17517 3.17541 3.20266 3.21056 Alpha virt. eigenvalues -- 3.22874 3.24929 3.25698 3.29965 3.32454 Alpha virt. eigenvalues -- 3.35683 3.36796 3.38470 3.39453 3.40220 Alpha virt. eigenvalues -- 3.42800 3.49145 3.52608 3.55559 3.59068 Alpha virt. eigenvalues -- 3.60326 3.61138 3.62822 3.66141 3.74296 Alpha virt. eigenvalues -- 3.86931 3.89597 3.96381 4.05803 4.17866 Alpha virt. eigenvalues -- 4.19351 4.22117 4.22455 4.49146 4.79410 Alpha virt. eigenvalues -- 4.97588 5.05342 5.26626 5.39379 5.74084 Alpha virt. eigenvalues -- 6.07733 6.76598 6.87066 6.92193 6.99356 Alpha virt. eigenvalues -- 7.03471 7.10099 7.21216 7.25007 7.42139 Alpha virt. eigenvalues -- 7.49386 23.49342 23.91268 24.01269 24.18140 Alpha virt. eigenvalues -- 24.74170 49.99003 50.00489 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.166002 0.078140 -0.045711 -0.031809 -0.031809 0.108644 2 C 0.078140 5.265109 0.408676 0.409810 0.409810 -0.026974 3 H -0.045711 0.408676 0.553294 -0.027037 -0.027037 0.010493 4 H -0.031809 0.409810 -0.027037 0.554550 -0.029778 -0.002427 5 H -0.031809 0.409810 -0.027037 -0.029778 0.554550 -0.002427 6 O 0.108644 -0.026974 0.010493 -0.002427 -0.002427 8.293383 7 C -0.047994 0.024484 0.003910 -0.001941 -0.001941 0.215667 8 C -0.166533 -0.012083 0.001166 0.001372 0.001372 -0.065311 9 C 0.059176 0.000085 -0.000097 -0.000394 -0.000394 -0.005972 10 H 0.000422 0.000050 0.000000 -0.000000 -0.000000 0.000041 11 O -0.042903 0.017520 0.000407 -0.000255 -0.000255 -0.060942 12 H 0.431326 -0.047816 -0.003374 0.006887 -0.006945 -0.035697 13 H 0.431326 -0.047816 -0.003374 -0.006945 0.006887 -0.035697 7 8 9 10 11 12 1 C -0.047994 -0.166533 0.059176 0.000422 -0.042903 0.431326 2 C 0.024484 -0.012083 0.000085 0.000050 0.017520 -0.047816 3 H 0.003910 0.001166 -0.000097 0.000000 0.000407 -0.003374 4 H -0.001941 0.001372 -0.000394 -0.000000 -0.000255 0.006887 5 H -0.001941 0.001372 -0.000394 -0.000000 -0.000255 -0.006945 6 O 0.215667 -0.065311 -0.005972 0.000041 -0.060942 -0.035697 7 C 5.134738 -0.363823 0.472105 0.016110 0.364203 -0.004669 8 C -0.363823 6.152894 -0.073551 -0.077958 -0.005060 0.012154 9 C 0.472105 -0.073551 5.501632 0.447947 0.001983 -0.002669 10 H 0.016110 -0.077958 0.447947 0.458538 -0.000174 -0.000001 11 O 0.364203 -0.005060 0.001983 -0.000174 8.131999 -0.000361 12 H -0.004669 0.012154 -0.002669 -0.000001 -0.000361 0.560556 13 H -0.004669 0.012154 -0.002669 -0.000001 -0.000361 -0.042571 13 1 C 0.431326 2 C -0.047816 3 H -0.003374 4 H -0.006945 5 H 0.006887 6 O -0.035697 7 C -0.004669 8 C 0.012154 9 C -0.002669 10 H -0.000001 11 O -0.000361 12 H -0.042571 13 H 0.560556 Mulliken charges: 1 1 C 0.091723 2 C -0.478995 3 H 0.128685 4 H 0.127969 5 H 0.127969 6 O -0.392779 7 C 0.193821 8 C 0.583206 9 C -0.397183 10 H 0.155025 11 O -0.405802 12 H 0.133180 13 H 0.133180 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.358083 2 C -0.094371 6 O -0.392779 7 C 0.193821 8 C 0.583206 9 C -0.242158 11 O -0.405802 Electronic spatial extent (au): = 937.1962 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6866 Y= -2.0391 Z= 0.0000 Tot= 2.1516 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9572 YY= -43.1074 ZZ= -40.9734 XY= -8.3974 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0555 YY= -4.0947 ZZ= -1.9607 XY= -8.3974 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.9798 YYY= -13.4463 ZZZ= 0.0000 XYY= -5.1675 XXY= 12.4860 XXZ= 0.0000 XZZ= 5.2693 YZZ= -1.7335 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -432.2718 YYYY= -660.4492 ZZZZ= -55.7478 XXXY= 103.8499 XXXZ= 0.0000 YYYX= 172.5951 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -169.3871 XXZZ= -112.7264 YYZZ= -116.9662 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 68.4011 N-N= 2.724413749943D+02 E-N=-1.350541900613D+03 KE= 3.433062825527D+02 Symmetry A' KE= 3.285211873910D+02 Symmetry A" KE= 1.478509516164D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C5H6O2\ESSELMAN\21-May- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C5H6O2 ethyl propiolate\\0,1\ C,-0.0524393191,0.0745379501,0.0531648552\C,1.200132738,-0.7705482559, 0.1072324501\H,1.2400298236,-1.4189551004,-0.7707638489\H,2.0947937478 ,-0.1458435359,0.1131942848\H,1.2107396511,-1.399509086,0.9988633271\O ,-0.0625855783,0.9174564509,1.2361892062\C,-1.1134554461,1.7427856243, 1.3554899106\C,-1.0236668583,2.5348093811,2.5662253166\C,-1.0067957448 ,3.2181669651,3.5503591148\H,-0.9901951221,3.8240282182,4.4245267696\O ,-2.0223418868,1.8265286897,0.5667991563\H,-0.9602517296,-0.5306021997 ,0.0552610061\H,-0.0794458323,0.7184571214,-0.8271539032\\Version=ES64 L-G16RevC.01\State=1-A'\HF=-344.6357393\RMSD=5.695e-09\RMSF=1.447e-05\ Dipole=0.7334816,-0.3505632,0.2359215\Quadrupole=-4.9521899,1.9668471, 2.9853428,0.3762059,-2.9555326,5.2230631\PG=CS [SG(C5H2O2),X(H4)]\\@ The archive entry for this job was punched. THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 21 minutes 10.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 22.7 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu May 21 08:10:18 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385195/Gau-314523.chk" ----------------------- C5H6O2 ethyl propiolate ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0524393191,0.0745379501,0.0531648552 C,0,1.200132738,-0.7705482559,0.1072324501 H,0,1.2400298236,-1.4189551004,-0.7707638489 H,0,2.0947937478,-0.1458435359,0.1131942848 H,0,1.2107396511,-1.399509086,0.9988633271 O,0,-0.0625855783,0.9174564509,1.2361892062 C,0,-1.1134554461,1.7427856243,1.3554899106 C,0,-1.0236668583,2.5348093811,2.5662253166 C,0,-1.0067957448,3.2181669651,3.5503591148 H,0,-0.9901951221,3.8240282182,4.4245267696 O,0,-2.0223418868,1.8265286897,0.5667991563 H,0,-0.9602517296,-0.5306021997,0.0552610061 H,0,-0.0794458323,0.7184571214,-0.8271539032 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.512 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4526 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.091 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.091 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0922 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0912 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0912 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3415 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.4496 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.2063 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.1982 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0637 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 107.5173 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 112.2868 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 112.2868 calculate D2E/DX2 analytically ! ! A4 A(6,1,12) 108.3289 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 108.3289 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 107.9575 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.4715 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.0658 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 111.0658 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.3195 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.3195 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.5148 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 115.7777 calculate D2E/DX2 analytically ! ! A14 A(6,7,8) 111.2168 calculate D2E/DX2 analytically ! ! A15 A(6,7,11) 125.0839 calculate D2E/DX2 analytically ! ! A16 A(8,7,11) 123.6993 calculate D2E/DX2 analytically ! ! A17 L(7,8,9,4,-1) 183.0559 calculate D2E/DX2 analytically ! ! A18 L(8,9,10,4,-1) 179.9028 calculate D2E/DX2 analytically ! ! A19 L(7,8,9,4,-2) 178.809 calculate D2E/DX2 analytically ! ! A20 L(8,9,10,4,-2) 180.0478 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -60.4329 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 60.4329 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) 60.9382 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,4) -179.4946 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,5) -58.6289 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -60.9382 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,4) 58.6289 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,5) 179.4946 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(12,1,6,7) -58.4326 calculate D2E/DX2 analytically ! ! D12 D(13,1,6,7) 58.4326 calculate D2E/DX2 analytically ! ! D13 D(1,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D14 D(1,6,7,11) 0.0 calculate D2E/DX2 analytically ! ! D15 D(6,7,8,11) 180.0 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 -0.052439 0.074538 0.053165 2 6 0 1.200133 -0.770548 0.107232 3 1 0 1.240030 -1.418955 -0.770764 4 1 0 2.094794 -0.145844 0.113194 5 1 0 1.210740 -1.399509 0.998863 6 8 0 -0.062586 0.917456 1.236189 7 6 0 -1.113455 1.742786 1.355490 8 6 0 -1.023667 2.534809 2.566225 9 6 0 -1.006796 3.218167 3.550359 10 1 0 -0.990195 3.824028 4.424527 11 8 0 -2.022342 1.826529 0.566799 12 1 0 -0.960252 -0.530602 0.055261 13 1 0 -0.079446 0.718457 -0.827154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511963 0.000000 3 H 2.140060 1.092200 0.000000 4 H 2.159347 1.091197 1.769976 0.000000 5 H 2.159347 1.091197 1.769976 1.771338 0.000000 6 O 1.452639 2.391309 3.344172 2.654432 2.654432 7 C 2.367458 3.636988 4.478443 3.924676 3.924676 8 C 3.648519 4.681594 5.647307 4.788325 4.788325 9 C 4.798288 5.712749 6.724822 5.722808 5.722808 10 H 5.834969 6.674331 7.710630 6.623038 6.623038 11 O 2.685853 4.164175 4.792213 4.587681 4.587681 12 H 1.091019 2.174290 2.512514 3.079724 2.521624 13 H 1.091019 2.174290 2.512514 2.521624 3.079724 6 7 8 9 10 6 O 0.000000 7 C 1.341540 0.000000 8 C 2.304019 1.449567 0.000000 9 C 3.397085 2.646805 1.198241 0.000000 10 H 4.412949 3.710223 2.261966 1.063726 0.000000 11 O 2.261668 1.206284 2.344508 3.445232 4.465131 12 H 2.072986 2.623425 3.963043 5.125539 6.168808 13 H 2.072986 2.623425 3.963043 5.125539 6.168808 11 12 13 11 O 0.000000 12 H 2.635483 0.000000 13 H 2.635483 1.764830 0.000000 Stoichiometry C5H6O2 Framework group CS[SG(C5H2O2),X(H4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.367444 -1.028176 -0.000000 2 6 0 1.309325 -2.539021 -0.000000 3 1 0 2.324304 -2.942406 -0.000000 4 1 0 0.792162 -2.911636 0.885669 5 1 0 0.792162 -2.911636 -0.885669 6 8 0 0.000000 -0.538015 0.000000 7 6 0 -0.141566 0.796035 -0.000000 8 6 0 -1.540691 1.175104 0.000000 9 6 0 -2.678151 1.551888 0.000000 10 1 0 -3.688507 1.884594 0.000000 11 8 0 0.766873 1.589671 -0.000000 12 1 0 1.873361 -0.633570 -0.882415 13 1 0 1.873361 -0.633570 0.882415 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4846994 1.4836927 1.2258884 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 169 symmetry adapted cartesian basis functions of A' symmetry. There are 70 symmetry adapted cartesian basis functions of A" symmetry. There are 155 symmetry adapted basis functions of A' symmetry. There are 70 symmetry adapted basis functions of A" symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.4413749943 Hartrees. NAtoms= 13 NActive= 13 NUniq= 11 SFac= 1.40D+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= 225 RedAO= T EigKep= 9.08D-06 NBF= 155 70 NBsUse= 224 1.00D-06 EigRej= 9.80D-07 NBFU= 154 70 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385195/Gau-314523.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -344.635739321 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 224 NBasis= 225 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 224 NOA= 26 NOB= 26 NVA= 198 NVB= 198 **** Warning!!: The largest alpha MO coefficient is 0.97458449D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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=1111111111111 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=488379249. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. 36 vectors produced by pass 0 Test12= 1.43D-14 2.78D-09 XBig12= 8.61D+01 6.17D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.43D-14 2.78D-09 XBig12= 4.22D+01 1.45D+00. 36 vectors produced by pass 2 Test12= 1.43D-14 2.78D-09 XBig12= 1.34D+00 2.22D-01. 36 vectors produced by pass 3 Test12= 1.43D-14 2.78D-09 XBig12= 4.52D-03 1.22D-02. 36 vectors produced by pass 4 Test12= 1.43D-14 2.78D-09 XBig12= 1.76D-05 5.64D-04. 30 vectors produced by pass 5 Test12= 1.43D-14 2.78D-09 XBig12= 3.63D-08 2.87D-05. 10 vectors produced by pass 6 Test12= 1.43D-14 2.78D-09 XBig12= 5.53D-11 8.77D-07. 3 vectors produced by pass 7 Test12= 1.43D-14 2.78D-09 XBig12= 9.03D-14 4.65D-08. InvSVY: IOpt=1 It= 1 EMax= 2.87D-15 Solved reduced A of dimension 223 with 36 vectors. Isotropic polarizability for W= 0.000000 66.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (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 -- -19.18481 -19.12886 -10.33193 -10.24047 -10.20103 Alpha occ. eigenvalues -- -10.19833 -10.17796 -1.12597 -1.04004 -0.80756 Alpha occ. eigenvalues -- -0.77727 -0.68983 -0.61939 -0.57314 -0.53918 Alpha occ. eigenvalues -- -0.51097 -0.48995 -0.44531 -0.42575 -0.41160 Alpha occ. eigenvalues -- -0.38080 -0.37284 -0.32579 -0.32294 -0.31317 Alpha occ. eigenvalues -- -0.29385 Alpha virt. eigenvalues -- -0.05827 0.00205 0.00595 0.01410 0.02876 Alpha virt. eigenvalues -- 0.03494 0.03518 0.06028 0.06067 0.06803 Alpha virt. eigenvalues -- 0.07381 0.07906 0.08682 0.09448 0.11998 Alpha virt. eigenvalues -- 0.12544 0.13041 0.13432 0.14857 0.15464 Alpha virt. eigenvalues -- 0.16084 0.16305 0.17628 0.18782 0.19224 Alpha virt. eigenvalues -- 0.19903 0.21846 0.22757 0.22976 0.23797 Alpha virt. eigenvalues -- 0.25412 0.26260 0.27606 0.29008 0.30036 Alpha virt. eigenvalues -- 0.30903 0.33563 0.34338 0.35491 0.38252 Alpha virt. eigenvalues -- 0.38576 0.40368 0.45167 0.45833 0.47361 Alpha virt. eigenvalues -- 0.49940 0.51799 0.52196 0.54008 0.56124 Alpha virt. eigenvalues -- 0.56592 0.56838 0.58151 0.58765 0.60243 Alpha virt. eigenvalues -- 0.60942 0.63008 0.63509 0.67189 0.67914 Alpha virt. eigenvalues -- 0.68122 0.69095 0.70920 0.73140 0.74239 Alpha virt. eigenvalues -- 0.76971 0.78534 0.81251 0.82031 0.85640 Alpha virt. eigenvalues -- 0.86237 0.88819 0.90171 0.91485 0.94278 Alpha virt. eigenvalues -- 0.98674 0.98936 0.99771 1.04746 1.06898 Alpha virt. eigenvalues -- 1.07869 1.09588 1.12091 1.15087 1.15686 Alpha virt. eigenvalues -- 1.16886 1.19038 1.20040 1.21433 1.24289 Alpha virt. eigenvalues -- 1.27239 1.34256 1.35937 1.43013 1.43618 Alpha virt. eigenvalues -- 1.44420 1.50241 1.53950 1.57557 1.59390 Alpha virt. eigenvalues -- 1.60667 1.66596 1.70790 1.73765 1.75047 Alpha virt. eigenvalues -- 1.76997 1.78992 1.88923 1.97105 2.00194 Alpha virt. eigenvalues -- 2.05080 2.06807 2.10261 2.10684 2.12760 Alpha virt. eigenvalues -- 2.14990 2.19868 2.20612 2.27858 2.28829 Alpha virt. eigenvalues -- 2.31751 2.37069 2.37718 2.45033 2.47795 Alpha virt. eigenvalues -- 2.51561 2.54279 2.62086 2.65260 2.66272 Alpha virt. eigenvalues -- 2.68250 2.72035 2.74416 2.79598 2.87125 Alpha virt. eigenvalues -- 2.90432 2.93387 2.96215 2.98404 3.03049 Alpha virt. eigenvalues -- 3.16035 3.17517 3.17541 3.20266 3.21056 Alpha virt. eigenvalues -- 3.22874 3.24929 3.25698 3.29965 3.32454 Alpha virt. eigenvalues -- 3.35683 3.36796 3.38470 3.39453 3.40220 Alpha virt. eigenvalues -- 3.42800 3.49145 3.52608 3.55559 3.59068 Alpha virt. eigenvalues -- 3.60326 3.61138 3.62822 3.66141 3.74296 Alpha virt. eigenvalues -- 3.86931 3.89597 3.96381 4.05803 4.17866 Alpha virt. eigenvalues -- 4.19351 4.22117 4.22455 4.49146 4.79410 Alpha virt. eigenvalues -- 4.97588 5.05342 5.26626 5.39379 5.74084 Alpha virt. eigenvalues -- 6.07733 6.76598 6.87066 6.92193 6.99356 Alpha virt. eigenvalues -- 7.03471 7.10099 7.21216 7.25007 7.42139 Alpha virt. eigenvalues -- 7.49386 23.49342 23.91268 24.01269 24.18140 Alpha virt. eigenvalues -- 24.74170 49.99003 50.00489 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.166002 0.078140 -0.045711 -0.031809 -0.031809 0.108644 2 C 0.078140 5.265109 0.408676 0.409810 0.409810 -0.026974 3 H -0.045711 0.408676 0.553294 -0.027037 -0.027037 0.010493 4 H -0.031809 0.409810 -0.027037 0.554550 -0.029778 -0.002427 5 H -0.031809 0.409810 -0.027037 -0.029778 0.554550 -0.002427 6 O 0.108644 -0.026974 0.010493 -0.002427 -0.002427 8.293383 7 C -0.047994 0.024484 0.003910 -0.001941 -0.001941 0.215667 8 C -0.166533 -0.012083 0.001166 0.001372 0.001372 -0.065311 9 C 0.059176 0.000085 -0.000097 -0.000394 -0.000394 -0.005972 10 H 0.000422 0.000050 0.000000 -0.000000 -0.000000 0.000041 11 O -0.042903 0.017520 0.000407 -0.000255 -0.000255 -0.060942 12 H 0.431326 -0.047816 -0.003374 0.006887 -0.006945 -0.035697 13 H 0.431326 -0.047816 -0.003374 -0.006945 0.006887 -0.035697 7 8 9 10 11 12 1 C -0.047994 -0.166533 0.059176 0.000422 -0.042903 0.431326 2 C 0.024484 -0.012083 0.000085 0.000050 0.017520 -0.047816 3 H 0.003910 0.001166 -0.000097 0.000000 0.000407 -0.003374 4 H -0.001941 0.001372 -0.000394 -0.000000 -0.000255 0.006887 5 H -0.001941 0.001372 -0.000394 -0.000000 -0.000255 -0.006945 6 O 0.215667 -0.065311 -0.005972 0.000041 -0.060942 -0.035697 7 C 5.134737 -0.363824 0.472105 0.016110 0.364203 -0.004669 8 C -0.363824 6.152894 -0.073551 -0.077958 -0.005060 0.012154 9 C 0.472105 -0.073551 5.501632 0.447947 0.001983 -0.002669 10 H 0.016110 -0.077958 0.447947 0.458538 -0.000174 -0.000001 11 O 0.364203 -0.005060 0.001983 -0.000174 8.132000 -0.000361 12 H -0.004669 0.012154 -0.002669 -0.000001 -0.000361 0.560556 13 H -0.004669 0.012154 -0.002669 -0.000001 -0.000361 -0.042571 13 1 C 0.431326 2 C -0.047816 3 H -0.003374 4 H -0.006945 5 H 0.006887 6 O -0.035697 7 C -0.004669 8 C 0.012154 9 C -0.002669 10 H -0.000001 11 O -0.000361 12 H -0.042571 13 H 0.560556 Mulliken charges: 1 1 C 0.091724 2 C -0.478995 3 H 0.128685 4 H 0.127969 5 H 0.127969 6 O -0.392780 7 C 0.193822 8 C 0.583206 9 C -0.397183 10 H 0.155025 11 O -0.405802 12 H 0.133180 13 H 0.133180 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.358083 2 C -0.094371 6 O -0.392780 7 C 0.193822 8 C 0.583206 9 C -0.242158 11 O -0.405802 APT charges: 1 1 C 0.549234 2 C 0.036645 3 H -0.004593 4 H -0.000665 5 H -0.000665 6 O -0.928778 7 C 1.417905 8 C -0.269397 9 C -0.205106 10 H 0.231846 11 O -0.756189 12 H -0.035119 13 H -0.035119 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.478997 2 C 0.030721 6 O -0.928778 7 C 1.417905 8 C -0.269397 9 C 0.026740 11 O -0.756189 Electronic spatial extent (au): = 937.1962 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6866 Y= -2.0391 Z= 0.0000 Tot= 2.1516 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9572 YY= -43.1074 ZZ= -40.9734 XY= -8.3974 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0555 YY= -4.0947 ZZ= -1.9607 XY= -8.3974 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.9798 YYY= -13.4463 ZZZ= -0.0000 XYY= -5.1675 XXY= 12.4860 XXZ= 0.0000 XZZ= 5.2693 YZZ= -1.7335 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -432.2719 YYYY= -660.4493 ZZZZ= -55.7479 XXXY= 103.8499 XXXZ= 0.0000 YYYX= 172.5951 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -169.3871 XXZZ= -112.7264 YYZZ= -116.9662 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 68.4011 N-N= 2.724413749943D+02 E-N=-1.350541897706D+03 KE= 3.433062824073D+02 Symmetry A' KE= 3.285211871674D+02 Symmetry A" KE= 1.478509523990D+01 Exact polarizability: 84.546 -14.194 69.255 -0.000 0.000 45.225 Approx polarizability: 128.715 -9.661 90.072 -0.000 -0.000 65.013 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.4958 -1.4024 -0.0011 -0.0009 -0.0007 1.3757 Low frequencies --- 65.2235 119.3923 129.1095 Diagonal vibrational polarizability: 11.3648926 20.4930663 15.3938974 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 -- 65.2234 119.3923 129.1094 Red. masses -- 2.9918 2.2741 3.8530 Frc consts -- 0.0075 0.0191 0.0378 IR Inten -- 0.5714 4.3841 4.4019 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.20 0.00 0.00 -0.14 0.00 0.03 0.00 2 6 0.00 0.00 -0.20 0.00 0.00 -0.04 0.24 0.02 0.00 3 1 0.00 0.00 -0.18 0.00 0.00 -0.42 0.31 0.20 0.00 4 1 -0.11 -0.24 -0.37 0.34 0.04 0.17 0.31 -0.07 0.00 5 1 0.11 0.24 -0.37 -0.34 -0.04 0.17 0.31 -0.07 -0.00 6 8 -0.00 -0.00 0.21 -0.00 -0.00 0.20 -0.06 -0.12 -0.00 7 6 -0.00 -0.00 0.00 -0.00 -0.00 0.10 -0.10 -0.12 -0.00 8 6 -0.00 -0.00 -0.01 -0.00 -0.00 0.04 -0.07 -0.02 -0.00 9 6 0.00 0.00 -0.03 0.00 0.00 -0.17 0.05 0.34 0.00 10 1 0.00 0.00 -0.04 0.00 0.00 -0.34 0.14 0.61 0.00 11 8 -0.00 -0.00 -0.17 -0.00 -0.00 0.02 -0.09 -0.12 0.00 12 1 0.09 0.23 0.37 -0.25 -0.05 -0.30 -0.05 0.10 0.00 13 1 -0.09 -0.23 0.37 0.25 0.05 -0.30 -0.05 0.10 -0.00 4 5 6 A" A' A" Frequencies -- 244.2344 250.8445 298.5297 Red. masses -- 1.3489 4.9961 3.3721 Frc consts -- 0.0474 0.1852 0.1771 IR Inten -- 0.5821 4.9646 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.08 -0.19 0.09 -0.00 -0.00 0.00 0.10 2 6 -0.00 -0.00 0.00 0.14 0.09 -0.00 0.00 0.00 0.02 3 1 -0.00 -0.00 0.58 0.25 0.37 0.00 0.00 0.00 -0.36 4 1 -0.46 0.09 -0.23 0.25 -0.05 0.00 0.29 -0.09 0.15 5 1 0.46 -0.09 -0.23 0.25 -0.05 -0.00 -0.29 0.09 0.15 6 8 0.00 0.00 0.02 -0.23 -0.01 0.00 -0.00 -0.00 -0.19 7 6 -0.00 -0.00 0.05 0.01 0.03 0.00 -0.00 -0.00 0.04 8 6 -0.00 -0.00 0.13 0.08 0.23 0.00 0.00 0.00 0.35 9 6 0.00 0.00 -0.06 -0.05 -0.16 -0.00 0.00 -0.00 -0.12 10 1 0.00 0.00 -0.21 -0.14 -0.42 -0.00 -0.00 -0.00 -0.49 11 8 -0.00 0.00 -0.03 0.23 -0.22 -0.00 0.00 -0.00 -0.09 12 1 -0.06 -0.03 -0.13 -0.23 0.17 0.01 0.22 0.03 0.24 13 1 0.06 0.03 -0.13 -0.23 0.17 -0.01 -0.22 -0.03 0.24 7 8 9 A' A' A' Frequencies -- 374.7225 526.2432 607.5219 Red. masses -- 3.4457 5.8030 7.9163 Frc consts -- 0.2851 0.9468 1.7215 IR Inten -- 9.7668 0.6400 5.1803 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.19 -0.00 0.30 -0.05 0.00 -0.05 -0.02 0.00 2 6 -0.16 0.25 -0.00 0.02 -0.08 -0.00 0.02 -0.06 0.00 3 1 -0.30 -0.09 0.00 -0.11 -0.39 0.00 0.10 0.14 -0.00 4 1 -0.31 0.43 -0.01 -0.11 0.08 -0.01 0.11 -0.17 0.01 5 1 -0.31 0.43 0.01 -0.11 0.08 0.01 0.11 -0.17 -0.01 6 8 0.03 -0.06 0.00 0.15 -0.03 0.00 0.06 0.22 -0.00 7 6 -0.01 -0.11 -0.00 -0.09 -0.02 -0.00 0.06 0.19 0.00 8 6 -0.00 -0.12 -0.00 -0.15 0.39 0.00 -0.35 -0.37 0.00 9 6 0.04 0.00 0.00 -0.29 0.06 -0.00 -0.24 0.10 -0.00 10 1 0.08 0.11 0.00 -0.39 -0.20 0.00 -0.11 0.54 0.00 11 8 0.05 -0.18 0.00 0.02 -0.16 -0.00 0.34 -0.11 -0.00 12 1 0.06 0.22 -0.01 0.29 -0.08 -0.01 0.02 -0.09 0.01 13 1 0.06 0.22 0.01 0.29 -0.08 0.01 0.02 -0.09 -0.01 10 11 12 A' A" A" Frequencies -- 670.3367 714.5895 771.3618 Red. masses -- 1.2967 1.3062 7.2218 Frc consts -- 0.3433 0.3930 2.5317 IR Inten -- 41.9446 34.0771 25.9343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 3 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.08 4 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.21 0.10 5 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.21 0.10 6 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.14 7 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.66 8 6 0.02 0.06 0.00 0.00 0.00 0.07 0.00 0.00 -0.24 9 6 -0.04 -0.14 0.00 0.00 -0.00 -0.15 -0.00 -0.00 0.00 10 1 0.31 0.94 -0.00 0.00 0.00 0.99 0.00 0.00 0.31 11 8 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.19 12 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.22 0.21 0.16 13 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.22 -0.21 0.16 13 14 15 A" A' A' Frequencies -- 815.4748 874.2955 932.5443 Red. masses -- 1.1453 2.9079 6.6056 Frc consts -- 0.4487 1.3096 3.3846 IR Inten -- 0.0020 12.4628 6.2205 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.07 -0.15 -0.01 -0.00 0.14 0.14 -0.00 2 6 -0.00 -0.00 -0.04 -0.11 0.07 0.00 0.06 -0.25 0.00 3 1 0.00 0.00 0.18 0.16 0.72 -0.00 -0.07 -0.59 0.00 4 1 0.07 0.43 0.19 0.21 -0.26 0.04 -0.07 -0.15 -0.03 5 1 -0.07 -0.43 0.19 0.21 -0.26 -0.04 -0.07 -0.15 0.03 6 8 -0.00 0.00 0.04 0.24 0.11 0.00 -0.09 0.36 0.00 7 6 0.00 -0.00 -0.06 -0.06 -0.08 -0.00 -0.26 0.07 0.00 8 6 0.00 0.00 0.02 0.03 0.06 -0.00 0.12 -0.05 -0.00 9 6 0.00 -0.00 -0.00 0.02 -0.01 -0.00 0.20 -0.06 0.00 10 1 0.00 0.00 -0.02 0.01 -0.05 0.00 0.22 -0.06 0.00 11 8 -0.00 -0.00 0.02 -0.08 -0.11 0.00 -0.11 -0.21 0.00 12 1 0.19 0.41 0.23 0.04 -0.20 0.01 0.07 0.22 0.00 13 1 -0.19 -0.41 0.23 0.04 -0.20 -0.01 0.07 0.22 -0.00 16 17 18 A' A' A" Frequencies -- 1037.7265 1135.2627 1176.7646 Red. masses -- 3.2179 2.1667 1.5401 Frc consts -- 2.0417 1.6453 1.2565 IR Inten -- 54.1578 8.2640 3.7899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.25 -0.00 -0.15 -0.17 0.00 -0.00 0.00 0.17 2 6 0.05 -0.19 0.00 0.17 0.10 -0.00 -0.00 -0.00 -0.12 3 1 -0.10 -0.53 -0.00 -0.08 -0.48 0.00 0.00 0.00 0.25 4 1 -0.14 -0.09 -0.06 -0.24 0.47 -0.08 0.10 0.38 0.11 5 1 -0.14 -0.09 0.06 -0.24 0.47 0.08 -0.10 -0.38 0.11 6 8 0.17 -0.07 0.00 0.07 0.07 0.00 0.00 -0.00 -0.05 7 6 0.06 -0.05 -0.00 -0.02 0.01 0.00 0.00 0.00 0.01 8 6 -0.02 0.03 0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 9 6 -0.05 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.06 0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 11 8 0.01 0.02 0.00 -0.02 -0.04 0.00 -0.00 0.00 -0.00 12 1 -0.24 0.41 0.04 -0.13 -0.17 0.01 -0.51 -0.06 -0.14 13 1 -0.24 0.41 -0.04 -0.13 -0.17 -0.01 0.51 0.06 -0.14 19 20 21 A' A" A' Frequencies -- 1244.1811 1297.3285 1398.9984 Red. masses -- 7.9203 1.1018 1.3003 Frc consts -- 7.2237 1.0926 1.4995 IR Inten -- 694.6186 0.9660 2.6515 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.07 -0.00 0.00 0.00 -0.02 0.04 -0.11 -0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 0.08 -0.04 -0.06 0.00 3 1 0.01 0.02 -0.00 0.00 0.00 -0.11 0.13 0.36 -0.00 4 1 -0.03 -0.01 -0.02 -0.06 -0.22 -0.05 0.00 0.26 0.15 5 1 -0.03 -0.01 0.02 0.06 0.22 -0.05 0.00 0.26 -0.15 6 8 0.13 -0.32 0.00 -0.00 -0.00 -0.03 0.04 -0.01 0.00 7 6 -0.40 0.52 0.00 -0.00 0.00 0.00 -0.05 0.04 -0.00 8 6 0.03 -0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 6 0.13 -0.04 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 10 1 0.16 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.00 11 8 0.07 -0.04 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 12 1 0.30 -0.32 0.02 -0.40 0.53 -0.00 -0.30 0.48 0.07 13 1 0.30 -0.32 -0.02 0.40 -0.53 -0.00 -0.30 0.48 -0.07 22 23 24 A' A" A' Frequencies -- 1426.4417 1487.2403 1498.4526 Red. masses -- 1.3507 1.0380 1.0502 Frc consts -- 1.6193 1.3528 1.3894 IR Inten -- 8.6095 7.4586 2.3202 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.00 0.00 0.00 -0.02 0.01 0.04 0.00 2 6 -0.02 0.14 0.00 -0.00 -0.00 -0.05 -0.04 -0.02 0.00 3 1 -0.26 -0.47 0.00 -0.00 -0.00 0.70 -0.12 -0.25 -0.00 4 1 0.21 -0.43 -0.09 0.37 -0.33 0.05 0.40 0.19 0.33 5 1 0.21 -0.43 0.09 -0.37 0.33 0.05 0.40 0.19 -0.33 6 8 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 7 6 -0.03 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 9 6 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 1 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 11 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 12 1 -0.18 0.26 0.04 0.02 0.04 0.00 -0.23 -0.20 -0.23 13 1 -0.18 0.26 -0.04 -0.02 -0.04 0.00 -0.23 -0.20 0.23 25 26 27 A' A' A' Frequencies -- 1515.8351 1754.2855 2213.5056 Red. masses -- 1.0814 12.4797 5.9027 Frc consts -- 1.4641 22.6284 17.0398 IR Inten -- 8.3960 314.3974 50.2000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 -0.00 0.03 -0.01 -0.00 0.00 -0.00 0.00 2 6 -0.02 -0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 3 1 -0.08 -0.17 0.00 0.01 0.06 0.00 0.00 -0.00 -0.00 4 1 0.25 0.14 0.22 -0.00 -0.04 -0.01 0.00 0.00 -0.00 5 1 0.25 0.14 -0.22 -0.00 -0.04 0.01 0.00 0.00 0.00 6 8 -0.02 0.00 0.00 -0.03 -0.05 -0.00 -0.00 0.01 0.00 7 6 0.01 -0.01 0.00 0.62 0.51 0.00 -0.08 0.02 -0.00 8 6 0.00 -0.00 -0.00 0.02 -0.02 0.00 0.51 -0.17 0.00 9 6 -0.00 0.00 -0.00 -0.06 0.02 -0.00 -0.37 0.12 -0.00 10 1 -0.00 0.00 0.00 -0.07 0.05 -0.00 -0.71 0.23 0.00 11 8 -0.01 -0.00 -0.00 -0.41 -0.34 -0.00 0.00 -0.00 0.00 12 1 0.44 0.17 0.36 -0.08 0.12 -0.03 -0.00 0.00 -0.00 13 1 0.44 0.17 -0.36 -0.08 0.12 0.03 -0.00 0.00 0.00 28 29 30 A' A' A" Frequencies -- 3038.2355 3055.0558 3089.3571 Red. masses -- 1.0349 1.0578 1.1070 Frc consts -- 5.6287 5.8168 6.2252 IR Inten -- 15.0770 11.5558 0.8593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.05 0.04 -0.00 -0.00 -0.00 -0.08 2 6 -0.00 0.05 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.05 3 1 0.56 -0.22 0.00 0.11 -0.04 0.00 0.00 -0.00 0.01 4 1 -0.27 -0.18 0.46 0.02 0.02 -0.05 0.20 0.13 -0.32 5 1 -0.27 -0.18 -0.46 0.02 0.02 0.05 -0.20 -0.13 -0.32 6 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 7 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 10 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 11 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 -0.31 -0.24 0.58 -0.27 -0.21 0.47 13 1 0.00 0.00 0.01 -0.31 -0.24 -0.58 0.27 0.21 0.47 31 32 33 A' A" A' Frequencies -- 3102.9775 3115.9192 3456.9722 Red. masses -- 1.1006 1.1060 1.1637 Frc consts -- 6.2434 6.3268 8.1941 IR Inten -- 20.8721 31.9736 59.6834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.00 -0.00 -0.06 -0.00 0.00 0.00 2 6 -0.09 0.00 0.00 -0.00 0.00 -0.08 0.00 0.00 -0.00 3 1 0.72 -0.29 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 4 1 0.19 0.14 -0.35 -0.28 -0.20 0.47 -0.00 -0.00 0.00 5 1 0.19 0.14 0.35 0.28 0.20 0.47 -0.00 -0.00 -0.00 6 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.01 0.00 9 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.11 0.04 0.00 10 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.94 -0.31 -0.00 11 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 12 1 0.05 0.04 -0.08 -0.18 -0.15 0.32 0.00 -0.00 0.00 13 1 0.05 0.04 0.08 0.18 0.15 0.32 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 98.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 278.307611 1216.384757 1472.190420 X -0.675221 0.737616 0.000000 Y 0.737616 0.675221 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.31122 0.07121 0.05883 Rotational constants (GHZ): 6.48470 1.48369 1.22589 Zero-point vibrational energy 259822.7 (Joules/Mol) 62.09912 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.84 171.78 185.76 351.40 360.91 (Kelvin) 429.52 539.14 757.15 874.09 964.46 1028.13 1109.82 1173.29 1257.92 1341.72 1493.06 1633.39 1693.10 1790.10 1866.57 2012.85 2052.33 2139.81 2155.94 2180.95 2524.03 3184.74 4371.34 4395.54 4444.90 4464.49 4483.11 4973.81 Zero-point correction= 0.098961 (Hartree/Particle) Thermal correction to Energy= 0.106702 Thermal correction to Enthalpy= 0.107646 Thermal correction to Gibbs Free Energy= 0.066600 Sum of electronic and zero-point Energies= -344.536778 Sum of electronic and thermal Energies= -344.529037 Sum of electronic and thermal Enthalpies= -344.528093 Sum of electronic and thermal Free Energies= -344.569139 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 66.957 26.338 86.390 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.659 Rotational 0.889 2.981 27.702 Vibrational 65.179 20.376 19.029 Vibration 1 0.597 1.971 4.293 Vibration 2 0.609 1.933 3.110 Vibration 3 0.612 1.924 2.959 Vibration 4 0.660 1.772 1.772 Vibration 5 0.663 1.761 1.725 Vibration 6 0.692 1.676 1.425 Vibration 7 0.746 1.524 1.060 Vibration 8 0.881 1.192 0.596 Vibration 9 0.966 1.016 0.437 Q Log10(Q) Ln(Q) Total Bot 0.232393D-30 -30.633777 -70.536878 Total V=0 0.767704D+15 14.885194 34.274425 Vib (Bot) 0.241024D-43 -43.617940 -100.434018 Vib (Bot) 1 0.316407D+01 0.500246 1.151860 Vib (Bot) 2 0.171189D+01 0.233475 0.537595 Vib (Bot) 3 0.157936D+01 0.198482 0.457021 Vib (Bot) 4 0.801277D+00 -0.096217 -0.221548 Vib (Bot) 5 0.777746D+00 -0.109162 -0.251355 Vib (Bot) 6 0.637570D+00 -0.195472 -0.450091 Vib (Bot) 7 0.484277D+00 -0.314906 -0.725098 Vib (Bot) 8 0.304969D+00 -0.515745 -1.187546 Vib (Bot) 9 0.243881D+00 -0.612822 -1.411074 Vib (V=0) 0.796216D+02 1.901031 4.377285 Vib (V=0) 1 0.370334D+01 0.568593 1.309234 Vib (V=0) 2 0.228341D+01 0.358584 0.825670 Vib (V=0) 3 0.215662D+01 0.333773 0.768541 Vib (V=0) 4 0.144448D+01 0.159712 0.367750 Vib (V=0) 5 0.142460D+01 0.153694 0.353892 Vib (V=0) 6 0.131024D+01 0.117352 0.270213 Vib (V=0) 7 0.119608D+01 0.077759 0.179048 Vib (V=0) 8 0.108567D+01 0.035697 0.082195 Vib (V=0) 9 0.105631D+01 0.023790 0.054779 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381538D+08 7.581537 17.457135 Rotational 0.252712D+06 5.402626 12.440005 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017137 -0.000016220 -0.000040065 2 6 0.000003027 -0.000000861 0.000001802 3 1 -0.000001777 0.000002171 0.000001299 4 1 0.000001286 0.000000833 0.000001775 5 1 0.000000943 0.000000346 0.000002119 6 8 0.000010872 0.000006758 0.000020418 7 6 0.000030816 -0.000035651 -0.000019704 8 6 -0.000030652 0.000015066 -0.000009270 9 6 0.000017001 0.000005013 0.000024066 10 1 -0.000002800 0.000008114 0.000008690 11 8 -0.000013879 0.000004332 -0.000007721 12 1 0.000001489 0.000005530 0.000007956 13 1 0.000000811 0.000004569 0.000008635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040065 RMS 0.000014450 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034546 RMS 0.000010942 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 --- 0.00238 0.00273 0.01610 0.02042 0.03029 Eigenvalues --- 0.04123 0.04333 0.04486 0.04620 0.06089 Eigenvalues --- 0.06990 0.07977 0.09397 0.11964 0.12475 Eigenvalues --- 0.13430 0.16570 0.18267 0.22721 0.23718 Eigenvalues --- 0.25070 0.30031 0.32393 0.33127 0.33567 Eigenvalues --- 0.33569 0.34398 0.35219 0.36795 0.40764 Eigenvalues --- 0.45435 0.85279 1.08984 Angle between quadratic step and forces= 50.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011806 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.50D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85720 0.00000 0.00000 -0.00000 -0.00000 2.85719 R2 2.74509 0.00002 0.00000 0.00014 0.00014 2.74523 R3 2.06173 -0.00000 0.00000 -0.00002 -0.00002 2.06170 R4 2.06173 -0.00000 0.00000 -0.00002 -0.00002 2.06170 R5 2.06396 -0.00000 0.00000 -0.00001 -0.00001 2.06395 R6 2.06206 0.00000 0.00000 0.00000 0.00000 2.06207 R7 2.06206 0.00000 0.00000 0.00000 0.00000 2.06207 R8 2.53514 -0.00000 0.00000 -0.00003 -0.00003 2.53511 R9 2.73928 0.00003 0.00000 0.00010 0.00010 2.73938 R10 2.27955 0.00002 0.00000 0.00003 0.00003 2.27957 R11 2.26435 0.00003 0.00000 0.00003 0.00003 2.26438 R12 2.01015 0.00001 0.00000 0.00003 0.00003 2.01018 A1 1.87653 -0.00001 0.00000 -0.00007 -0.00007 1.87646 A2 1.95977 0.00001 0.00000 0.00007 0.00007 1.95984 A3 1.95977 0.00001 0.00000 0.00007 0.00007 1.95984 A4 1.89070 -0.00000 0.00000 -0.00008 -0.00008 1.89062 A5 1.89070 -0.00000 0.00000 -0.00008 -0.00008 1.89062 A6 1.88421 0.00000 0.00000 0.00009 0.00009 1.88430 A7 1.91064 -0.00000 0.00000 -0.00000 -0.00000 1.91064 A8 1.93846 0.00000 0.00000 -0.00001 -0.00001 1.93846 A9 1.93846 0.00000 0.00000 -0.00001 -0.00001 1.93846 A10 1.89053 0.00000 0.00000 0.00002 0.00002 1.89055 A11 1.89053 0.00000 0.00000 0.00002 0.00002 1.89055 A12 1.89394 -0.00000 0.00000 -0.00001 -0.00001 1.89393 A13 2.02070 -0.00003 0.00000 -0.00014 -0.00014 2.02056 A14 1.94110 0.00002 0.00000 0.00007 0.00007 1.94117 A15 2.18313 -0.00000 0.00000 0.00001 0.00001 2.18314 A16 2.15896 -0.00001 0.00000 -0.00008 -0.00008 2.15888 A17 3.19493 -0.00003 0.00000 -0.00048 -0.00048 3.19445 A18 3.13990 0.00001 0.00000 0.00030 0.00030 3.14020 A19 3.12081 0.00001 0.00000 0.00019 0.00019 3.12100 A20 3.14243 -0.00000 0.00000 -0.00015 -0.00015 3.14228 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05475 0.00000 0.00000 0.00001 0.00001 -1.05474 D3 1.05475 -0.00000 0.00000 -0.00001 -0.00001 1.05474 D4 1.06357 0.00000 0.00000 0.00011 0.00011 1.06368 D5 -3.13277 0.00000 0.00000 0.00012 0.00012 -3.13265 D6 -1.02327 0.00000 0.00000 0.00009 0.00009 -1.02318 D7 -1.06357 -0.00000 0.00000 -0.00011 -0.00011 -1.06368 D8 1.02327 -0.00000 0.00000 -0.00009 -0.00009 1.02318 D9 3.13277 -0.00000 0.00000 -0.00012 -0.00012 3.13265 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.01984 0.00000 0.00000 -0.00001 -0.00001 -1.01985 D12 1.01984 -0.00000 0.00000 0.00001 0.00001 1.01985 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D14 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000410 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-1.744367D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.512 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4526 -DE/DX = 0.0 ! ! R3 R(1,12) 1.091 -DE/DX = 0.0 ! ! R4 R(1,13) 1.091 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0922 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0912 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0912 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3415 -DE/DX = 0.0 ! ! R9 R(7,8) 1.4496 -DE/DX = 0.0 ! ! R10 R(7,11) 1.2063 -DE/DX = 0.0 ! ! R11 R(8,9) 1.1982 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0637 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.5173 -DE/DX = 0.0 ! ! A2 A(2,1,12) 112.2868 -DE/DX = 0.0 ! ! A3 A(2,1,13) 112.2868 -DE/DX = 0.0 ! ! A4 A(6,1,12) 108.3289 -DE/DX = 0.0 ! ! A5 A(6,1,13) 108.3289 -DE/DX = 0.0 ! ! A6 A(12,1,13) 107.9575 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.4715 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.0658 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.0658 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.3195 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.3195 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.5148 -DE/DX = 0.0 ! ! A13 A(1,6,7) 115.7777 -DE/DX = 0.0 ! ! A14 A(6,7,8) 111.2168 -DE/DX = 0.0 ! ! A15 A(6,7,11) 125.0839 -DE/DX = 0.0 ! ! A16 A(8,7,11) 123.6993 -DE/DX = 0.0 ! ! A17 L(7,8,9,4,-1) 183.0559 -DE/DX = 0.0 ! ! A18 L(8,9,10,4,-1) 179.9028 -DE/DX = 0.0 ! ! A19 L(7,8,9,4,-2) 178.809 -DE/DX = 0.0 ! ! A20 L(8,9,10,4,-2) 180.0478 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.4329 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 60.4329 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) 60.9382 -DE/DX = 0.0 ! ! D5 D(12,1,2,4) -179.4946 -DE/DX = 0.0 ! ! D6 D(12,1,2,5) -58.6289 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -60.9382 -DE/DX = 0.0 ! ! D8 D(13,1,2,4) 58.6289 -DE/DX = 0.0 ! ! D9 D(13,1,2,5) 179.4946 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(12,1,6,7) -58.4326 -DE/DX = 0.0 ! ! D12 D(13,1,6,7) 58.4326 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) -180.0 -DE/DX = 0.0 ! ! D14 D(1,6,7,11) 0.0 -DE/DX = 0.0 ! ! D15 D(6,7,8,11) 180.0 -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 0.846493D+00 0.215157D+01 0.717687D+01 x 0.733482D+00 0.186433D+01 0.621872D+01 y -0.350563D+00 -0.891042D+00 -0.297219D+01 z 0.235923D+00 0.599657D+00 0.200024D+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 0.663421D+02 0.983089D+01 0.109383D+02 aniso 0.422274D+02 0.625745D+01 0.696235D+01 xx 0.578809D+02 0.857707D+01 0.954328D+01 yx -0.912581D+01 -0.135231D+01 -0.150464D+01 yy 0.664905D+02 0.985287D+01 0.109628D+02 zx -0.284803D+00 -0.422034D-01 -0.469576D-01 zy 0.209920D+02 0.311069D+01 0.346111D+01 zz 0.746550D+02 0.110627D+02 0.123089D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.08843543 0.13576119 -0.11619898 6 0.35204992 -0.54044763 2.62465459 1 1.47697883 -2.26737647 2.73500637 1 1.37154175 0.96085531 3.60385221 1 -1.43321617 -0.86617613 3.60385221 8 -1.58646632 2.43545561 -0.16940907 6 -2.16395315 3.32198156 -2.47321623 6 -3.65638638 5.61308277 -2.30836389 6 -4.89228680 7.51036894 -2.29721335 1 -5.98943308 9.19464742 -2.28377375 8 -1.53716878 2.35977676 -4.44238691 1 -1.12100621 -1.33419717 -1.12799854 1 1.67344645 0.48612137 -1.12799854 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.846493D+00 0.215157D+01 0.717687D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.846493D+00 0.215157D+01 0.717687D+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 0.663421D+02 0.983089D+01 0.109383D+02 aniso 0.422274D+02 0.625745D+01 0.696235D+01 xx 0.590333D+02 0.874783D+01 0.973328D+01 yx -0.211976D+02 -0.314116D+01 -0.349501D+01 yy 0.777665D+02 0.115238D+02 0.128220D+02 zx 0.364548D+01 0.540204D+00 0.601059D+00 zy -0.559634D+01 -0.829292D+00 -0.922712D+00 zz 0.622266D+02 0.922103D+01 0.102598D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C5H6O2\ESSELMAN\21-May- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C5H6O2 ethyl propiolate\\0,1\C,-0.0524393191,0.0745379501 ,0.0531648552\C,1.200132738,-0.7705482559,0.1072324501\H,1.2400298236, -1.4189551004,-0.7707638489\H,2.0947937478,-0.1458435359,0.1131942848\ H,1.2107396511,-1.399509086,0.9988633271\O,-0.0625855783,0.9174564509, 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SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 11 minutes 56.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 45.5 seconds. File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu May 21 08:11:04 2026.