Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/508364/Gau-4104.inp" -scrdir="/scratch/webmo-13362/508364/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4105. 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 23-Jul-2020 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------ C4H8O3 cis ozonide of trans 2-butene ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 O 1 B4 2 A3 3 D2 0 C 3 B5 4 A4 5 D3 0 H 6 B6 3 A5 4 D4 0 H 6 B7 3 A6 4 D5 0 H 6 B8 3 A7 4 D6 0 H 3 B9 4 A8 5 D7 0 C 1 B10 2 A9 3 D8 0 H 11 B11 1 A10 2 D9 0 H 11 B12 1 A11 2 D10 0 H 11 B13 1 A12 2 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.41285 B2 1.41285 B3 1.50112 B4 1.50112 B5 1.52855 B6 1.1138 B7 1.11437 B8 1.11372 B9 1.11812 B10 1.52855 B11 1.1138 B12 1.11372 B13 1.11437 B14 1.11812 A1 105.70148 A2 105.95834 A3 105.95834 A4 110.82573 A5 110.22231 A6 111.35086 A7 110.32573 A8 109.25223 A9 110.32881 A10 110.22231 A11 110.32573 A12 111.35086 A13 109.02204 D1 -33.72045 D2 33.72045 D3 140.03158 D4 62.78103 D5 -176.8202 D6 -56.16711 D7 -96.98149 D8 153.73909 D9 -179.82148 D10 -60.87333 D11 59.77976 D12 -83.7531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4128 estimate D2E/DX2 ! ! R2 R(1,5) 1.5011 estimate D2E/DX2 ! ! R3 R(1,11) 1.5286 estimate D2E/DX2 ! ! R4 R(1,15) 1.1181 estimate D2E/DX2 ! ! R5 R(2,3) 1.4128 estimate D2E/DX2 ! ! R6 R(3,4) 1.5011 estimate D2E/DX2 ! ! R7 R(3,6) 1.5286 estimate D2E/DX2 ! ! R8 R(3,10) 1.1181 estimate D2E/DX2 ! ! R9 R(4,5) 1.4603 estimate D2E/DX2 ! ! R10 R(6,7) 1.1138 estimate D2E/DX2 ! ! R11 R(6,8) 1.1144 estimate D2E/DX2 ! ! R12 R(6,9) 1.1137 estimate D2E/DX2 ! ! R13 R(11,12) 1.1138 estimate D2E/DX2 ! ! R14 R(11,13) 1.1137 estimate D2E/DX2 ! ! R15 R(11,14) 1.1144 estimate D2E/DX2 ! ! A1 A(2,1,5) 105.9583 estimate D2E/DX2 ! ! A2 A(2,1,11) 110.3288 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.022 estimate D2E/DX2 ! ! A4 A(5,1,11) 110.8257 estimate D2E/DX2 ! ! A5 A(5,1,15) 109.2522 estimate D2E/DX2 ! ! A6 A(11,1,15) 111.2963 estimate D2E/DX2 ! ! A7 A(1,2,3) 105.7015 estimate D2E/DX2 ! ! A8 A(2,3,4) 105.9583 estimate D2E/DX2 ! ! A9 A(2,3,6) 110.3288 estimate D2E/DX2 ! ! A10 A(2,3,10) 109.022 estimate D2E/DX2 ! ! A11 A(4,3,6) 110.8257 estimate D2E/DX2 ! ! A12 A(4,3,10) 109.2522 estimate D2E/DX2 ! ! A13 A(6,3,10) 111.2963 estimate D2E/DX2 ! ! A14 A(3,4,5) 105.2951 estimate D2E/DX2 ! ! A15 A(1,5,4) 105.2951 estimate D2E/DX2 ! ! A16 A(3,6,7) 110.2223 estimate D2E/DX2 ! ! A17 A(3,6,8) 111.3509 estimate D2E/DX2 ! ! A18 A(3,6,9) 110.3257 estimate D2E/DX2 ! ! A19 A(7,6,8) 108.4446 estimate D2E/DX2 ! ! A20 A(7,6,9) 107.8083 estimate D2E/DX2 ! ! A21 A(8,6,9) 108.5913 estimate D2E/DX2 ! ! A22 A(1,11,12) 110.2223 estimate D2E/DX2 ! ! A23 A(1,11,13) 110.3257 estimate D2E/DX2 ! ! A24 A(1,11,14) 111.3509 estimate D2E/DX2 ! ! A25 A(12,11,13) 107.8083 estimate D2E/DX2 ! ! A26 A(12,11,14) 108.4446 estimate D2E/DX2 ! ! A27 A(13,11,14) 108.5913 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 33.7204 estimate D2E/DX2 ! ! D2 D(11,1,2,3) 153.7391 estimate D2E/DX2 ! ! D3 D(15,1,2,3) -83.7531 estimate D2E/DX2 ! ! D4 D(2,1,5,4) -20.3379 estimate D2E/DX2 ! ! D5 D(11,1,5,4) -140.0316 estimate D2E/DX2 ! ! D6 D(15,1,5,4) 96.9815 estimate D2E/DX2 ! ! D7 D(2,1,11,12) -179.8215 estimate D2E/DX2 ! ! D8 D(2,1,11,13) -60.8733 estimate D2E/DX2 ! ! D9 D(2,1,11,14) 59.7798 estimate D2E/DX2 ! ! D10 D(5,1,11,12) -62.781 estimate D2E/DX2 ! ! D11 D(5,1,11,13) 56.1671 estimate D2E/DX2 ! ! D12 D(5,1,11,14) 176.8202 estimate D2E/DX2 ! ! D13 D(15,1,11,12) 59.0156 estimate D2E/DX2 ! ! D14 D(15,1,11,13) 177.9637 estimate D2E/DX2 ! ! D15 D(15,1,11,14) -61.3832 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -33.7204 estimate D2E/DX2 ! ! D17 D(1,2,3,6) -153.7391 estimate D2E/DX2 ! ! D18 D(1,2,3,10) 83.7531 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 20.3379 estimate D2E/DX2 ! ! D20 D(6,3,4,5) 140.0316 estimate D2E/DX2 ! ! D21 D(10,3,4,5) -96.9815 estimate D2E/DX2 ! ! D22 D(2,3,6,7) 179.8215 estimate D2E/DX2 ! ! D23 D(2,3,6,8) -59.7798 estimate D2E/DX2 ! ! D24 D(2,3,6,9) 60.8733 estimate D2E/DX2 ! ! D25 D(4,3,6,7) 62.781 estimate D2E/DX2 ! ! D26 D(4,3,6,8) -176.8202 estimate D2E/DX2 ! ! D27 D(4,3,6,9) -56.1671 estimate D2E/DX2 ! ! D28 D(10,3,6,7) -59.0156 estimate D2E/DX2 ! ! D29 D(10,3,6,8) 61.3832 estimate D2E/DX2 ! ! D30 D(10,3,6,9) -177.9637 estimate D2E/DX2 ! ! D31 D(3,4,5,1) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 83 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.412848 3 6 0 1.360127 0.000000 1.795201 4 8 0 2.082312 -0.801216 0.751242 5 8 0 1.200445 -0.801216 -0.412714 6 6 0 1.523478 -0.634198 3.176356 7 1 0 2.596606 -0.636203 3.474604 8 1 0 0.943826 -0.078559 3.949065 9 1 0 1.172312 -1.690988 3.160776 10 1 0 1.742086 1.050783 1.783095 11 6 0 -1.285410 -0.634198 -0.531031 12 1 0 -1.282114 -0.636203 -1.644828 13 1 0 -1.365446 -1.690988 -0.188752 14 1 0 -2.186154 -0.078559 -0.182124 15 1 0 0.115022 1.050783 -0.364430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412848 0.000000 3 C 2.252264 1.412848 0.000000 4 O 2.354217 2.327165 1.501116 0.000000 5 O 1.501116 2.327165 2.354217 1.460302 0.000000 6 C 3.579445 2.415192 1.528555 2.494267 3.607447 7 H 4.384061 3.376086 2.180374 2.776407 4.133732 8 H 4.061046 2.707282 2.195133 3.470513 4.428680 9 H 3.771506 2.699816 2.181630 2.725005 3.682705 10 H 2.705261 2.067872 1.118117 2.147179 2.923159 11 C 1.528555 2.415192 3.579445 3.607447 2.494267 12 H 2.180374 3.376086 4.384061 4.133732 2.776407 13 H 2.181630 2.699816 3.771506 3.682705 2.725005 14 H 2.195133 2.707282 4.061046 4.428680 3.470513 15 H 1.118117 2.067872 2.705261 2.923159 2.147179 6 7 8 9 10 6 C 0.000000 7 H 1.113804 0.000000 8 H 1.114366 1.807695 0.000000 9 H 1.113717 1.799909 1.809291 0.000000 10 H 2.197300 2.537190 2.569837 3.120891 0.000000 11 C 4.651298 5.578097 5.034828 4.559236 4.166542 12 H 5.578097 6.422855 6.046273 5.498237 4.872614 13 H 4.559236 5.498237 5.005416 4.202327 4.589362 14 H 5.034828 6.046273 5.183001 5.005416 4.535259 15 H 4.166542 4.872614 4.535259 4.589362 2.694290 11 12 13 14 15 11 C 0.000000 12 H 1.113804 0.000000 13 H 1.113717 1.799909 0.000000 14 H 1.114366 1.807695 1.809291 0.000000 15 H 2.197300 2.537190 3.120891 2.569837 0.000000 Stoichiometry C4H8O3 Framework group CS[SG(O),X(C4H8O2)] Deg. of freedom 20 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 0.299540 0.284854 1.126132 2 8 0 0.870664 -0.349011 -0.000000 3 6 0 0.299540 0.284854 -1.126132 4 8 0 -1.103019 0.644545 -0.730151 5 8 0 -1.103019 0.644545 0.730151 6 6 0 0.299540 -0.662584 -2.325649 7 1 0 -0.153944 -0.162276 -3.211427 8 1 0 1.333959 -0.980564 -2.591500 9 1 0 -0.304504 -1.570935 -2.101163 10 1 0 0.871502 1.219840 -1.347145 11 6 0 0.299540 -0.662584 2.325649 12 1 0 -0.153944 -0.162276 3.211427 13 1 0 -0.304504 -1.570935 2.101163 14 1 0 1.333959 -0.980564 2.591500 15 1 0 0.871502 1.219840 1.347145 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1468460 2.0932765 1.6563196 Standard basis: 6-31G(d) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 64 symmetry adapted basis functions of A' symmetry. There are 57 symmetry adapted basis functions of A" symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 333.2839917704 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 121 RedAO= T EigKep= 3.56D-03 NBF= 64 57 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 64 57 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=40885950. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.804365045 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20217 -19.20209 -19.18134 -10.30499 -10.30498 Alpha occ. eigenvalues -- -10.20012 -10.20012 -1.13121 -1.03750 -0.90534 Alpha occ. eigenvalues -- -0.75239 -0.74209 -0.62585 -0.61974 -0.53230 Alpha occ. eigenvalues -- -0.49781 -0.48247 -0.43602 -0.43230 -0.40703 Alpha occ. eigenvalues -- -0.39568 -0.38875 -0.38542 -0.37851 -0.35106 Alpha occ. eigenvalues -- -0.34846 -0.28664 -0.23306 Alpha virt. eigenvalues -- 0.01452 0.08837 0.10561 0.11227 0.12044 Alpha virt. eigenvalues -- 0.13893 0.13968 0.15086 0.16989 0.17284 Alpha virt. eigenvalues -- 0.19075 0.19187 0.22776 0.24237 0.25289 Alpha virt. eigenvalues -- 0.50442 0.52853 0.53269 0.53636 0.55037 Alpha virt. eigenvalues -- 0.56831 0.58294 0.58904 0.62545 0.64598 Alpha virt. eigenvalues -- 0.68188 0.76174 0.79792 0.83110 0.84081 Alpha virt. eigenvalues -- 0.85543 0.86397 0.87129 0.87716 0.88007 Alpha virt. eigenvalues -- 0.90531 0.94169 0.94243 0.97582 1.02101 Alpha virt. eigenvalues -- 1.06494 1.09155 1.10703 1.15466 1.23106 Alpha virt. eigenvalues -- 1.23797 1.29674 1.31977 1.35565 1.40963 Alpha virt. eigenvalues -- 1.46234 1.50296 1.60499 1.66546 1.69681 Alpha virt. eigenvalues -- 1.73454 1.75451 1.78334 1.84956 1.85548 Alpha virt. eigenvalues -- 1.87166 1.90196 1.92014 1.96685 1.97949 Alpha virt. eigenvalues -- 1.99641 2.09879 2.11376 2.13184 2.15776 Alpha virt. eigenvalues -- 2.18623 2.22740 2.30556 2.35290 2.36106 Alpha virt. eigenvalues -- 2.41302 2.44345 2.53764 2.55254 2.59727 Alpha virt. eigenvalues -- 2.72378 2.73739 2.83252 2.84623 2.97399 Alpha virt. eigenvalues -- 3.13921 3.57702 3.95540 4.03062 4.19814 Alpha virt. eigenvalues -- 4.24361 4.42247 4.46435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.642891 0.237216 -0.051361 -0.022159 0.171421 0.006175 2 O 0.237216 8.249033 0.237216 -0.039027 -0.039027 -0.033657 3 C -0.051361 0.237216 4.642891 0.171421 -0.022159 0.349319 4 O -0.022159 -0.039027 0.171421 8.209171 0.051785 -0.028579 5 O 0.171421 -0.039027 -0.022159 0.051785 8.209171 0.002396 6 C 0.006175 -0.033657 0.349319 -0.028579 0.002396 5.177599 7 H -0.000157 0.002849 -0.023061 -0.001081 -0.000011 0.358046 8 H -0.000209 -0.001957 -0.017449 0.002384 -0.000067 0.353457 9 H 0.000124 0.000489 -0.021782 0.000568 -0.000070 0.355720 10 H -0.002547 -0.052951 0.366084 -0.047969 -0.000561 -0.071056 11 C 0.349319 -0.033657 0.006175 0.002396 -0.028579 -0.000222 12 H -0.023061 0.002849 -0.000157 -0.000011 -0.001081 0.000001 13 H -0.021782 0.000489 0.000124 -0.000070 0.000568 -0.000032 14 H -0.017449 -0.001957 -0.000209 -0.000067 0.002384 0.000008 15 H 0.366084 -0.052951 -0.002547 -0.000561 -0.047969 -0.000319 7 8 9 10 11 12 1 C -0.000157 -0.000209 0.000124 -0.002547 0.349319 -0.023061 2 O 0.002849 -0.001957 0.000489 -0.052951 -0.033657 0.002849 3 C -0.023061 -0.017449 -0.021782 0.366084 0.006175 -0.000157 4 O -0.001081 0.002384 0.000568 -0.047969 0.002396 -0.000011 5 O -0.000011 -0.000067 -0.000070 -0.000561 -0.028579 -0.001081 6 C 0.358046 0.353457 0.355720 -0.071056 -0.000222 0.000001 7 H 0.551156 -0.027636 -0.024609 0.000057 0.000001 -0.000000 8 H -0.027636 0.548064 -0.023792 0.000991 0.000008 0.000000 9 H -0.024609 -0.023792 0.532628 0.005383 -0.000032 0.000001 10 H 0.000057 0.000991 0.005383 0.663959 -0.000319 0.000023 11 C 0.000001 0.000008 -0.000032 -0.000319 5.177599 0.358046 12 H -0.000000 0.000000 0.000001 0.000023 0.358046 0.551156 13 H 0.000001 -0.000001 0.000030 0.000030 0.355720 -0.024609 14 H 0.000000 0.000000 -0.000001 -0.000023 0.353457 -0.027636 15 H 0.000023 -0.000023 0.000030 0.005826 -0.071056 0.000057 13 14 15 1 C -0.021782 -0.017449 0.366084 2 O 0.000489 -0.001957 -0.052951 3 C 0.000124 -0.000209 -0.002547 4 O -0.000070 -0.000067 -0.000561 5 O 0.000568 0.002384 -0.047969 6 C -0.000032 0.000008 -0.000319 7 H 0.000001 0.000000 0.000023 8 H -0.000001 0.000000 -0.000023 9 H 0.000030 -0.000001 0.000030 10 H 0.000030 -0.000023 0.005826 11 C 0.355720 0.353457 -0.071056 12 H -0.024609 -0.027636 0.000057 13 H 0.532628 -0.023792 0.005383 14 H -0.023792 0.548064 0.000991 15 H 0.005383 0.000991 0.663959 Mulliken charges: 1 1 C 0.365496 2 O -0.474956 3 C 0.365496 4 O -0.298200 5 O -0.298200 6 C -0.468858 7 H 0.164422 8 H 0.166231 9 H 0.175313 10 H 0.133074 11 C -0.468858 12 H 0.164422 13 H 0.175313 14 H 0.166231 15 H 0.133074 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.498570 2 O -0.474956 3 C 0.498570 4 O -0.298200 5 O -0.298200 6 C 0.037108 11 C 0.037108 Electronic spatial extent (au): = 776.0918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1925 Y= -0.4344 Z= 0.0000 Tot= 2.2351 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.4740 YY= -42.0034 ZZ= -34.5850 XY= 2.6933 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7865 YY= -1.3160 ZZ= 6.1025 XY= 2.6933 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7262 YYY= 1.2666 ZZZ= 0.0000 XYY= -0.0343 XXY= -0.7239 XXZ= -0.0000 XZZ= 2.2890 YZZ= -0.8915 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -175.7254 YYYY= -143.0771 ZZZZ= -645.0560 XXXY= 29.9804 XXXZ= 0.0000 YYYX= 34.4566 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -52.8961 XXZZ= -139.6574 YYZZ= -135.7256 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 8.0658 N-N= 3.332839917704D+02 E-N=-1.562033678735D+03 KE= 3.790108558852D+02 Symmetry A' KE= 2.248136011747D+02 Symmetry A" KE= 1.541972547105D+02 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 0.006333697 -0.000840485 -0.002901037 2 8 0.011724133 -0.011029996 -0.008882747 3 6 0.004506843 -0.000840485 -0.005312260 4 8 -0.015570444 0.016287707 0.024560744 5 8 -0.027858010 0.016287707 0.008342669 6 6 0.005237931 -0.008811243 0.002563943 7 1 -0.011480738 0.001302581 -0.003569433 8 1 0.006300850 -0.003812188 -0.011179016 9 1 0.002746403 0.012477416 -0.001531383 10 1 0.000430246 -0.011088790 -0.003687211 11 6 -0.001050752 -0.008811243 -0.005736344 12 1 0.000329260 0.001302581 0.012018310 13 1 0.002217486 0.012477416 -0.002229489 14 1 0.012467038 -0.003812188 -0.003040407 15 1 0.003666057 -0.011088790 0.000583661 ------------------------------------------------------------------- Cartesian Forces: Max 0.027858010 RMS 0.009588461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032981169 RMS 0.007434962 Search for a local minimum. Step number 1 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00388 0.00388 0.00566 0.01562 0.05183 Eigenvalues --- 0.05201 0.05526 0.05526 0.05683 0.05683 Eigenvalues --- 0.06218 0.06289 0.09578 0.09873 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16757 0.17100 0.20638 0.21588 0.29557 Eigenvalues --- 0.29557 0.30404 0.31756 0.31756 0.32075 Eigenvalues --- 0.32142 0.32142 0.32201 0.32201 0.32210 Eigenvalues --- 0.32210 0.35472 0.41774 0.41890 RFO step: Lambda=-1.41128342D-02 EMin= 3.88221234D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04068133 RMS(Int)= 0.00069966 Iteration 2 RMS(Cart)= 0.00114555 RMS(Int)= 0.00032718 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00032718 ClnCor: largest displacement from symmetrization is 1.32D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66990 -0.00790 0.00000 -0.01750 -0.01765 2.65224 R2 2.83670 -0.03298 0.00000 -0.09798 -0.09792 2.73877 R3 2.88855 -0.01257 0.00000 -0.04060 -0.04060 2.84795 R4 2.11293 -0.01023 0.00000 -0.03086 -0.03086 2.08208 R5 2.66990 -0.00790 0.00000 -0.01750 -0.01765 2.65224 R6 2.83670 -0.03298 0.00000 -0.09798 -0.09792 2.73877 R7 2.88855 -0.01257 0.00000 -0.04060 -0.04060 2.84795 R8 2.11293 -0.01023 0.00000 -0.03086 -0.03086 2.08208 R9 2.75957 0.00108 0.00000 0.00272 0.00291 2.76248 R10 2.10478 -0.01202 0.00000 -0.03576 -0.03576 2.06902 R11 2.10585 -0.01293 0.00000 -0.03854 -0.03854 2.06731 R12 2.10462 -0.01268 0.00000 -0.03773 -0.03773 2.06689 R13 2.10478 -0.01202 0.00000 -0.03576 -0.03576 2.06902 R14 2.10462 -0.01268 0.00000 -0.03773 -0.03773 2.06689 R15 2.10585 -0.01293 0.00000 -0.03854 -0.03854 2.06731 A1 1.84932 -0.00175 0.00000 -0.02083 -0.02099 1.82833 A2 1.92560 0.00268 0.00000 0.01616 0.01546 1.94106 A3 1.90279 0.00138 0.00000 0.03208 0.03124 1.93404 A4 1.93427 -0.00358 0.00000 -0.02953 -0.02926 1.90501 A5 1.90681 -0.00099 0.00000 -0.02316 -0.02286 1.88396 A6 1.94249 0.00211 0.00000 0.02371 0.02277 1.96525 A7 1.84484 0.00052 0.00000 -0.00114 -0.00195 1.84289 A8 1.84932 -0.00175 0.00000 -0.02083 -0.02099 1.82833 A9 1.92560 0.00268 0.00000 0.01616 0.01546 1.94106 A10 1.90279 0.00138 0.00000 0.03208 0.03124 1.93404 A11 1.93427 -0.00358 0.00000 -0.02953 -0.02926 1.90501 A12 1.90681 -0.00099 0.00000 -0.02316 -0.02286 1.88396 A13 1.94249 0.00211 0.00000 0.02371 0.02277 1.96525 A14 1.83775 0.00084 0.00000 0.00352 0.00331 1.84106 A15 1.83775 0.00084 0.00000 0.00352 0.00331 1.84106 A16 1.92374 0.00004 0.00000 0.00175 0.00169 1.92544 A17 1.94344 -0.00467 0.00000 -0.03062 -0.03079 1.91265 A18 1.92555 -0.00165 0.00000 -0.00725 -0.00736 1.91819 A19 1.89271 0.00176 0.00000 0.00575 0.00563 1.89834 A20 1.88161 0.00195 0.00000 0.01870 0.01871 1.90032 A21 1.89528 0.00288 0.00000 0.01361 0.01339 1.90866 A22 1.92374 0.00004 0.00000 0.00175 0.00169 1.92544 A23 1.92555 -0.00165 0.00000 -0.00725 -0.00736 1.91819 A24 1.94344 -0.00467 0.00000 -0.03062 -0.03079 1.91265 A25 1.88161 0.00195 0.00000 0.01870 0.01871 1.90032 A26 1.89271 0.00176 0.00000 0.00575 0.00563 1.89834 A27 1.89528 0.00288 0.00000 0.01361 0.01339 1.90866 D1 0.58853 0.00177 0.00000 0.04935 0.04906 0.63759 D2 2.68325 -0.00209 0.00000 0.01044 0.01002 2.69328 D3 -1.46177 0.00317 0.00000 0.07156 0.07194 -1.38983 D4 -0.35496 -0.00094 0.00000 -0.02804 -0.02781 -0.38277 D5 -2.44401 -0.00115 0.00000 -0.01881 -0.01887 -2.46288 D6 1.69265 -0.00077 0.00000 -0.01333 -0.01364 1.67901 D7 -3.13848 0.00196 0.00000 0.03161 0.03197 -3.10651 D8 -1.06244 0.00336 0.00000 0.05130 0.05156 -1.01088 D9 1.04335 0.00279 0.00000 0.04330 0.04365 1.08701 D10 -1.09574 -0.00072 0.00000 -0.00210 -0.00212 -1.09785 D11 0.98030 0.00067 0.00000 0.01759 0.01747 0.99777 D12 3.08609 0.00010 0.00000 0.00959 0.00957 3.09566 D13 1.03002 -0.00301 0.00000 -0.03580 -0.03603 0.99398 D14 3.10605 -0.00161 0.00000 -0.01611 -0.01644 3.08961 D15 -1.07134 -0.00218 0.00000 -0.02411 -0.02435 -1.09568 D16 -0.58853 -0.00177 0.00000 -0.04935 -0.04906 -0.63759 D17 -2.68325 0.00209 0.00000 -0.01044 -0.01002 -2.69328 D18 1.46177 -0.00317 0.00000 -0.07156 -0.07194 1.38983 D19 0.35496 0.00094 0.00000 0.02804 0.02781 0.38277 D20 2.44401 0.00115 0.00000 0.01881 0.01887 2.46288 D21 -1.69265 0.00077 0.00000 0.01333 0.01364 -1.67901 D22 3.13848 -0.00196 0.00000 -0.03161 -0.03197 3.10651 D23 -1.04335 -0.00279 0.00000 -0.04330 -0.04365 -1.08701 D24 1.06244 -0.00336 0.00000 -0.05130 -0.05156 1.01088 D25 1.09574 0.00072 0.00000 0.00210 0.00212 1.09785 D26 -3.08609 -0.00010 0.00000 -0.00959 -0.00957 -3.09566 D27 -0.98030 -0.00067 0.00000 -0.01759 -0.01747 -0.99777 D28 -1.03002 0.00301 0.00000 0.03580 0.03603 -0.99398 D29 1.07134 0.00218 0.00000 0.02411 0.02435 1.09568 D30 -3.10605 0.00161 0.00000 0.01611 0.01644 -3.08961 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.032981 0.000450 NO RMS Force 0.007435 0.000300 NO Maximum Displacement 0.124406 0.001800 NO RMS Displacement 0.040780 0.001200 NO Predicted change in Energy=-7.629881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018568 0.000047 0.024444 2 8 0 -0.019357 -0.034966 1.427514 3 6 0 1.331570 0.000047 1.806461 4 8 0 2.017410 -0.787290 0.801381 5 8 0 1.134612 -0.787290 -0.363803 6 6 0 1.535741 -0.636402 3.157204 7 1 0 2.598030 -0.633213 3.422339 8 1 0 0.982168 -0.074164 3.914979 9 1 0 1.178431 -1.669996 3.139659 10 1 0 1.724951 1.028120 1.758983 11 6 0 -1.263654 -0.636402 -0.537654 12 1 0 -1.231414 -0.633213 -1.632055 13 1 0 -1.343461 -1.669996 -0.188928 14 1 0 -2.142964 -0.074164 -0.209810 15 1 0 0.133597 1.028120 -0.341408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.403507 0.000000 3 C 2.235724 1.403507 0.000000 4 O 2.317054 2.259747 1.449297 0.000000 5 O 1.449297 2.259747 2.317054 1.461843 0.000000 6 C 3.554593 2.402475 1.507070 2.409289 3.546993 7 H 4.335124 3.344838 2.148488 2.688918 4.062044 8 H 4.017866 2.681804 2.138560 3.357792 4.340480 9 H 3.731812 2.653199 2.142408 2.636399 3.613217 10 H 2.665599 2.069453 1.101788 2.073222 2.854897 11 C 1.507070 2.402475 3.554593 3.546993 2.409289 12 H 2.148488 3.344838 4.335124 4.062044 2.688918 13 H 2.142408 2.653199 3.731812 3.613217 2.636399 14 H 2.138560 2.681804 4.017866 4.340480 3.357792 15 H 1.101788 2.069453 2.665599 2.854897 2.073222 6 7 8 9 10 6 C 0.000000 7 H 1.094881 0.000000 8 H 1.093974 1.779393 0.000000 9 H 1.093753 1.780474 1.785027 0.000000 10 H 2.182077 2.507798 2.532800 3.079738 0.000000 11 C 4.635579 5.531199 5.018543 4.533732 4.120307 12 H 5.531199 6.341257 5.998506 5.445322 4.795754 13 H 4.533732 5.445322 4.979688 4.176055 4.526516 14 H 5.018543 5.998506 5.174973 4.979688 4.477939 15 H 4.120307 4.795754 4.477939 4.526516 2.635157 11 12 13 14 15 11 C 0.000000 12 H 1.094881 0.000000 13 H 1.093753 1.780474 0.000000 14 H 1.093974 1.779393 1.785027 0.000000 15 H 2.182077 2.507798 3.079738 2.532800 0.000000 Stoichiometry C4H8O3 Framework group CS[SG(O),X(C4H8O2)] Deg. of freedom 20 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 0.292269 0.294038 1.117862 2 8 0 0.859046 -0.337612 -0.000000 3 6 0 0.292269 0.294038 -1.117862 4 8 0 -1.076764 0.570598 -0.730922 5 8 0 -1.076764 0.570598 0.730922 6 6 0 0.292269 -0.617792 -2.317789 7 1 0 -0.184688 -0.123888 -3.170628 8 1 0 1.322280 -0.869026 -2.587486 9 1 0 -0.256502 -1.535591 -2.088028 10 1 0 0.789611 1.256691 -1.317578 11 6 0 0.292269 -0.617792 2.317789 12 1 0 -0.184688 -0.123888 3.170628 13 1 0 -0.256502 -1.535591 2.088028 14 1 0 1.322280 -0.869026 2.587486 15 1 0 0.789611 1.256691 1.317578 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5675351 2.1177643 1.7059185 Standard basis: 6-31G(d) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 64 symmetry adapted basis functions of A' symmetry. There are 57 symmetry adapted basis functions of A" symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 338.9895192826 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 121 RedAO= T EigKep= 3.10D-03 NBF= 64 57 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 64 57 Initial guess from the checkpoint file: "/scratch/webmo-13362/508364/Gau-4105.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999850 -0.000000 0.000000 -0.017291 Ang= -1.98 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=40885950. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.812005489 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0088 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 0.010417267 -0.004151515 -0.000748136 2 8 -0.003548070 -0.000050523 0.002688182 3 6 0.003539395 -0.004151515 -0.009826079 4 8 -0.000547208 0.002340684 0.005842434 5 8 -0.005772510 0.002340684 -0.001054322 6 6 0.000772905 -0.001071221 0.002573248 7 1 -0.000543904 0.000508717 -0.000308195 8 1 0.000328583 0.000294583 0.000661975 9 1 -0.000477864 0.000868812 -0.000684455 10 1 -0.001376504 0.001235201 0.000293196 11 6 -0.002268059 -0.001071221 -0.001440450 12 1 0.000149500 0.000508717 0.000607013 13 1 0.000529592 0.000868812 0.000645263 14 1 -0.000548351 0.000294583 -0.000495469 15 1 -0.000654772 0.001235201 0.001245793 ------------------------------------------------------------------- Cartesian Forces: Max 0.010417267 RMS 0.002911605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005186684 RMS 0.001224008 Search for a local minimum. Step number 2 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.64D-03 DEPred=-7.63D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 5.0454D-01 8.3753D-01 Trust test= 1.00D+00 RLast= 2.79D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00388 0.00388 0.00587 0.01610 0.05069 Eigenvalues --- 0.05455 0.05707 0.05739 0.05759 0.05762 Eigenvalues --- 0.06431 0.06746 0.09691 0.10061 0.15794 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16143 Eigenvalues --- 0.16310 0.16697 0.20379 0.21528 0.28209 Eigenvalues --- 0.29557 0.30256 0.30398 0.31756 0.31878 Eigenvalues --- 0.32142 0.32177 0.32201 0.32205 0.32210 Eigenvalues --- 0.33305 0.35196 0.41623 0.41926 RFO step: Lambda=-9.65027284D-04 EMin= 3.87980731D-03 Quartic linear search produced a step of 0.04959. Iteration 1 RMS(Cart)= 0.03737084 RMS(Int)= 0.00065357 Iteration 2 RMS(Cart)= 0.00127910 RMS(Int)= 0.00011966 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00011966 ClnCor: largest displacement from symmetrization is 4.27D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65224 0.00006 -0.00088 -0.00077 -0.00173 2.65051 R2 2.73877 -0.00519 -0.00486 -0.01714 -0.02196 2.71681 R3 2.84795 0.00177 -0.00201 0.00597 0.00396 2.85191 R4 2.08208 0.00065 -0.00153 0.00192 0.00039 2.08246 R5 2.65224 0.00006 -0.00088 -0.00077 -0.00173 2.65051 R6 2.73877 -0.00519 -0.00486 -0.01714 -0.02196 2.71681 R7 2.84795 0.00177 -0.00201 0.00597 0.00396 2.85191 R8 2.08208 0.00065 -0.00153 0.00192 0.00039 2.08246 R9 2.76248 0.00148 0.00014 0.00535 0.00561 2.76809 R10 2.06902 -0.00060 -0.00177 -0.00220 -0.00397 2.06505 R11 2.06731 0.00044 -0.00191 0.00117 -0.00074 2.06657 R12 2.06689 -0.00065 -0.00187 -0.00239 -0.00426 2.06264 R13 2.06902 -0.00060 -0.00177 -0.00220 -0.00397 2.06505 R14 2.06689 -0.00065 -0.00187 -0.00239 -0.00426 2.06264 R15 2.06731 0.00044 -0.00191 0.00117 -0.00074 2.06657 A1 1.82833 0.00168 -0.00104 0.00652 0.00524 1.83357 A2 1.94106 -0.00075 0.00077 0.00104 0.00174 1.94280 A3 1.93404 -0.00054 0.00155 -0.01582 -0.01426 1.91978 A4 1.90501 -0.00058 -0.00145 0.00455 0.00329 1.90830 A5 1.88396 0.00051 -0.00113 0.01079 0.00965 1.89361 A6 1.96525 -0.00015 0.00113 -0.00545 -0.00446 1.96080 A7 1.84289 -0.00310 -0.00010 -0.03085 -0.03137 1.81152 A8 1.82833 0.00168 -0.00104 0.00652 0.00524 1.83357 A9 1.94106 -0.00075 0.00077 0.00104 0.00174 1.94280 A10 1.93404 -0.00054 0.00155 -0.01582 -0.01426 1.91978 A11 1.90501 -0.00058 -0.00145 0.00455 0.00329 1.90830 A12 1.88396 0.00051 -0.00113 0.01079 0.00965 1.89361 A13 1.96525 -0.00015 0.00113 -0.00545 -0.00446 1.96080 A14 1.84106 -0.00068 0.00016 -0.00888 -0.00905 1.83201 A15 1.84106 -0.00068 0.00016 -0.00888 -0.00905 1.83201 A16 1.92544 -0.00046 0.00008 -0.00321 -0.00313 1.92230 A17 1.91265 0.00079 -0.00153 0.00488 0.00335 1.91600 A18 1.91819 -0.00121 -0.00036 -0.00747 -0.00784 1.91035 A19 1.89834 -0.00028 0.00028 -0.00261 -0.00233 1.89601 A20 1.90032 0.00092 0.00093 0.00636 0.00728 1.90760 A21 1.90866 0.00025 0.00066 0.00215 0.00281 1.91147 A22 1.92544 -0.00046 0.00008 -0.00321 -0.00313 1.92230 A23 1.91819 -0.00121 -0.00036 -0.00747 -0.00784 1.91035 A24 1.91265 0.00079 -0.00153 0.00488 0.00335 1.91600 A25 1.90032 0.00092 0.00093 0.00636 0.00728 1.90760 A26 1.89834 -0.00028 0.00028 -0.00261 -0.00233 1.89601 A27 1.90866 0.00025 0.00066 0.00215 0.00281 1.91147 D1 0.63759 0.00102 0.00243 0.04210 0.04428 0.68187 D2 2.69328 0.00093 0.00050 0.05178 0.05212 2.74540 D3 -1.38983 -0.00024 0.00357 0.03344 0.03698 -1.35285 D4 -0.38277 -0.00130 -0.00138 -0.03007 -0.03155 -0.41433 D5 -2.46288 -0.00106 -0.00094 -0.03709 -0.03813 -2.50101 D6 1.67901 -0.00083 -0.00068 -0.03989 -0.04075 1.63826 D7 -3.10651 -0.00082 0.00159 0.01552 0.01720 -3.08931 D8 -1.01088 -0.00074 0.00256 0.01661 0.01927 -0.99161 D9 1.08701 -0.00069 0.00216 0.01766 0.01993 1.10693 D10 -1.09785 0.00045 -0.00011 0.02670 0.02653 -1.07133 D11 0.99777 0.00053 0.00087 0.02779 0.02859 1.02636 D12 3.09566 0.00058 0.00047 0.02884 0.02925 3.12491 D13 0.99398 0.00060 -0.00179 0.03988 0.03805 1.03204 D14 3.08961 0.00067 -0.00082 0.04097 0.04012 3.12973 D15 -1.09568 0.00073 -0.00121 0.04202 0.04078 -1.05491 D16 -0.63759 -0.00102 -0.00243 -0.04210 -0.04428 -0.68187 D17 -2.69328 -0.00093 -0.00050 -0.05178 -0.05212 -2.74540 D18 1.38983 0.00024 -0.00357 -0.03344 -0.03698 1.35285 D19 0.38277 0.00130 0.00138 0.03007 0.03155 0.41433 D20 2.46288 0.00106 0.00094 0.03709 0.03813 2.50101 D21 -1.67901 0.00083 0.00068 0.03989 0.04075 -1.63826 D22 3.10651 0.00082 -0.00159 -0.01552 -0.01720 3.08931 D23 -1.08701 0.00069 -0.00216 -0.01766 -0.01993 -1.10693 D24 1.01088 0.00074 -0.00256 -0.01661 -0.01927 0.99161 D25 1.09785 -0.00045 0.00011 -0.02670 -0.02653 1.07133 D26 -3.09566 -0.00058 -0.00047 -0.02884 -0.02925 -3.12491 D27 -0.99777 -0.00053 -0.00087 -0.02779 -0.02859 -1.02636 D28 -0.99398 -0.00060 0.00179 -0.03988 -0.03805 -1.03204 D29 1.09568 -0.00073 0.00121 -0.04202 -0.04078 1.05491 D30 -3.08961 -0.00067 0.00082 -0.04097 -0.04012 -3.12973 D31 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005187 0.000450 NO RMS Force 0.001224 0.000300 NO Maximum Displacement 0.122392 0.001800 NO RMS Displacement 0.037417 0.001200 NO Predicted change in Energy=-5.294067D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017464 -0.024220 0.041386 2 8 0 -0.038197 -0.099733 1.441788 3 6 0 1.315560 -0.024220 1.800813 4 8 0 2.008654 -0.801763 0.809877 5 8 0 1.124064 -0.801763 -0.357673 6 6 0 1.555686 -0.624228 3.164598 7 1 0 2.622096 -0.603534 3.402304 8 1 0 1.017537 -0.047965 3.922382 9 1 0 1.203956 -1.657459 3.174241 10 1 0 1.665408 1.018653 1.734406 11 6 0 -1.265375 -0.624228 -0.558855 12 1 0 -1.205613 -0.603534 -1.649800 13 1 0 -1.369845 -1.657459 -0.222859 14 1 0 -2.140519 -0.047965 -0.245863 15 1 0 0.141142 1.018653 -0.277437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.402590 0.000000 3 C 2.207383 1.402590 0.000000 4 O 2.302239 2.254275 1.437674 0.000000 5 O 1.437674 2.254275 2.302239 1.464811 0.000000 6 C 3.548136 2.404918 1.509165 2.404456 3.553056 7 H 4.312615 3.342842 2.146488 2.671382 4.052261 8 H 4.016706 2.696405 2.142530 3.352344 4.347233 9 H 3.738197 2.640236 2.136873 2.640071 3.634971 10 H 2.604988 2.058806 1.101993 2.070383 2.825555 11 C 1.509165 2.404918 3.548136 3.553056 2.404456 12 H 2.146488 3.342842 4.312615 4.052261 2.671382 13 H 2.136873 2.640236 3.738197 3.634971 2.640071 14 H 2.142530 2.696405 4.016706 4.347233 3.352344 15 H 1.101993 2.058806 2.604988 2.825555 2.070383 6 7 8 9 10 6 C 0.000000 7 H 1.092777 0.000000 8 H 1.093582 1.775879 0.000000 9 H 1.091500 1.781542 1.784639 0.000000 10 H 2.180951 2.515675 2.518858 3.073700 0.000000 11 C 4.671454 5.550102 5.062139 4.593600 4.067873 12 H 5.550102 6.338384 6.024971 5.494375 4.725157 13 H 4.593600 5.494375 5.047087 4.262012 4.495022 14 H 5.062139 6.024971 5.229492 5.047087 4.420884 15 H 4.067873 4.725157 4.420884 4.495022 2.524064 11 12 13 14 15 11 C 0.000000 12 H 1.092777 0.000000 13 H 1.091500 1.781542 0.000000 14 H 1.093582 1.775879 1.784639 0.000000 15 H 2.180951 2.515675 3.073700 2.518858 0.000000 Stoichiometry C4H8O3 Framework group CS[SG(O),X(C4H8O2)] Deg. of freedom 20 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 0.291189 0.280258 1.103691 2 8 0 0.829976 -0.397115 -0.000000 3 6 0 0.291189 0.280258 -1.103691 4 8 0 -1.065042 0.579739 -0.732406 5 8 0 -1.065042 0.579739 0.732406 6 6 0 0.291189 -0.591331 -2.335727 7 1 0 -0.180125 -0.064680 -3.169192 8 1 0 1.319482 -0.837671 -2.614746 9 1 0 -0.261233 -1.510184 -2.131006 10 1 0 0.828040 1.229524 -1.262032 11 6 0 0.291189 -0.591331 2.335727 12 1 0 -0.180125 -0.064680 3.169192 13 1 0 -0.261233 -1.510184 2.131006 14 1 0 1.319482 -0.837671 2.614746 15 1 0 0.828040 1.229524 1.262032 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6832174 2.1132027 1.7004077 Standard basis: 6-31G(d) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 64 symmetry adapted basis functions of A' symmetry. There are 57 symmetry adapted basis functions of A" symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 339.6765986735 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 121 RedAO= T EigKep= 3.05D-03 NBF= 64 57 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 64 57 Initial guess from the checkpoint file: "/scratch/webmo-13362/508364/Gau-4105.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999969 0.000000 0.000000 0.007893 Ang= 0.90 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=40885950. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.812644878 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0086 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 0.002104495 -0.000417113 -0.002171414 2 8 -0.002638780 -0.001088895 0.001999262 3 6 0.002659917 -0.000417113 -0.001438325 4 8 0.000988326 0.000101461 0.002699514 5 8 -0.002331315 0.000101461 -0.001682003 6 6 0.000228009 0.000172300 0.000534453 7 1 0.000734324 -0.000079633 0.000096436 8 1 -0.000154710 0.000373386 0.000350280 9 1 -0.000389742 -0.000779206 0.000100126 10 1 -0.000120315 0.001173252 0.000124435 11 6 -0.000452805 0.000172300 -0.000364137 12 1 0.000105890 -0.000079633 -0.000733021 13 1 -0.000201863 -0.000779206 0.000348102 14 1 -0.000379078 0.000373386 0.000054143 15 1 -0.000152352 0.001173252 0.000082150 ------------------------------------------------------------------- Cartesian Forces: Max 0.002699514 RMS 0.001096441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002505095 RMS 0.000648061 Search for a local minimum. Step number 3 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.39D-04 DEPred=-5.29D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 8.4853D-01 5.9922D-01 Trust test= 1.21D+00 RLast= 2.00D-01 DXMaxT set to 5.99D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00388 0.00604 0.01375 0.05100 Eigenvalues --- 0.05366 0.05743 0.05756 0.05776 0.05790 Eigenvalues --- 0.06312 0.06674 0.09688 0.09936 0.15707 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16097 Eigenvalues --- 0.16411 0.16725 0.20916 0.21531 0.26710 Eigenvalues --- 0.29557 0.30295 0.30392 0.31756 0.31901 Eigenvalues --- 0.32142 0.32201 0.32204 0.32210 0.32303 Eigenvalues --- 0.33831 0.35291 0.41467 0.46211 RFO step: Lambda=-1.47933282D-04 EMin= 3.65122000D-03 Quartic linear search produced a step of 0.29765. Iteration 1 RMS(Cart)= 0.02269848 RMS(Int)= 0.00024546 Iteration 2 RMS(Cart)= 0.00044722 RMS(Int)= 0.00007405 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00007405 ClnCor: largest displacement from symmetrization is 3.44D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65051 0.00250 -0.00052 0.00713 0.00655 2.65706 R2 2.71681 -0.00079 -0.00654 -0.00133 -0.00785 2.70896 R3 2.85191 0.00117 0.00118 0.00347 0.00465 2.85656 R4 2.08246 0.00106 0.00012 0.00353 0.00365 2.08611 R5 2.65051 0.00250 -0.00052 0.00713 0.00655 2.65706 R6 2.71681 -0.00079 -0.00654 -0.00133 -0.00785 2.70896 R7 2.85191 0.00117 0.00118 0.00347 0.00465 2.85656 R8 2.08246 0.00106 0.00012 0.00353 0.00365 2.08611 R9 2.76809 0.00251 0.00167 0.00777 0.00952 2.77761 R10 2.06505 0.00074 -0.00118 0.00283 0.00165 2.06670 R11 2.06657 0.00052 -0.00022 0.00135 0.00113 2.06770 R12 2.06264 0.00086 -0.00127 0.00334 0.00208 2.06471 R13 2.06505 0.00074 -0.00118 0.00283 0.00165 2.06670 R14 2.06264 0.00086 -0.00127 0.00334 0.00208 2.06471 R15 2.06657 0.00052 -0.00022 0.00135 0.00113 2.06770 A1 1.83357 -0.00007 0.00156 -0.00456 -0.00316 1.83041 A2 1.94280 0.00025 0.00052 0.00308 0.00362 1.94642 A3 1.91978 -0.00008 -0.00424 0.00021 -0.00399 1.91579 A4 1.90830 -0.00020 0.00098 -0.00150 -0.00039 1.90791 A5 1.89361 0.00035 0.00287 0.00306 0.00592 1.89952 A6 1.96080 -0.00023 -0.00133 -0.00056 -0.00192 1.95887 A7 1.81152 -0.00059 -0.00934 -0.00345 -0.01309 1.79843 A8 1.83357 -0.00007 0.00156 -0.00456 -0.00316 1.83041 A9 1.94280 0.00025 0.00052 0.00308 0.00362 1.94642 A10 1.91978 -0.00008 -0.00424 0.00021 -0.00399 1.91579 A11 1.90830 -0.00020 0.00098 -0.00150 -0.00039 1.90791 A12 1.89361 0.00035 0.00287 0.00306 0.00592 1.89952 A13 1.96080 -0.00023 -0.00133 -0.00056 -0.00192 1.95887 A14 1.83201 0.00016 -0.00269 -0.00029 -0.00319 1.82882 A15 1.83201 0.00016 -0.00269 -0.00029 -0.00319 1.82882 A16 1.92230 -0.00003 -0.00093 0.00028 -0.00066 1.92165 A17 1.91600 -0.00006 0.00100 -0.00185 -0.00085 1.91515 A18 1.91035 0.00010 -0.00233 0.00215 -0.00018 1.91016 A19 1.89601 0.00002 -0.00069 0.00039 -0.00030 1.89571 A20 1.90760 -0.00001 0.00217 -0.00075 0.00141 1.90901 A21 1.91147 -0.00001 0.00084 -0.00024 0.00060 1.91207 A22 1.92230 -0.00003 -0.00093 0.00028 -0.00066 1.92165 A23 1.91035 0.00010 -0.00233 0.00215 -0.00018 1.91016 A24 1.91600 -0.00006 0.00100 -0.00185 -0.00085 1.91515 A25 1.90760 -0.00001 0.00217 -0.00075 0.00141 1.90901 A26 1.89601 0.00002 -0.00069 0.00039 -0.00030 1.89571 A27 1.91147 -0.00001 0.00084 -0.00024 0.00060 1.91207 D1 0.68187 0.00034 0.01318 0.01491 0.02795 0.70982 D2 2.74540 0.00018 0.01551 0.01204 0.02748 2.77288 D3 -1.35285 0.00000 0.01101 0.01370 0.02466 -1.32819 D4 -0.41433 -0.00037 -0.00939 -0.00901 -0.01844 -0.43277 D5 -2.50101 -0.00052 -0.01135 -0.00934 -0.02074 -2.52175 D6 1.63826 -0.00033 -0.01213 -0.00966 -0.02188 1.61637 D7 -3.08931 0.00005 0.00512 0.01817 0.02335 -3.06596 D8 -0.99161 0.00008 0.00574 0.01877 0.02456 -0.96705 D9 1.10693 0.00009 0.00593 0.01867 0.02466 1.13159 D10 -1.07133 -0.00001 0.00790 0.01350 0.02135 -1.04998 D11 1.02636 0.00002 0.00851 0.01409 0.02256 1.04893 D12 3.12491 0.00003 0.00871 0.01400 0.02266 -3.13562 D13 1.03204 0.00015 0.01133 0.01597 0.02729 1.05933 D14 3.12973 0.00017 0.01194 0.01657 0.02850 -3.12495 D15 -1.05491 0.00018 0.01214 0.01647 0.02860 -1.02631 D16 -0.68187 -0.00034 -0.01318 -0.01491 -0.02795 -0.70982 D17 -2.74540 -0.00018 -0.01551 -0.01204 -0.02748 -2.77288 D18 1.35285 -0.00000 -0.01101 -0.01370 -0.02466 1.32819 D19 0.41433 0.00037 0.00939 0.00901 0.01844 0.43277 D20 2.50101 0.00052 0.01135 0.00934 0.02074 2.52175 D21 -1.63826 0.00033 0.01213 0.00966 0.02188 -1.61637 D22 3.08931 -0.00005 -0.00512 -0.01817 -0.02335 3.06596 D23 -1.10693 -0.00009 -0.00593 -0.01867 -0.02466 -1.13159 D24 0.99161 -0.00008 -0.00574 -0.01877 -0.02456 0.96705 D25 1.07133 0.00001 -0.00790 -0.01350 -0.02135 1.04998 D26 -3.12491 -0.00003 -0.00871 -0.01400 -0.02266 3.13562 D27 -1.02636 -0.00002 -0.00851 -0.01409 -0.02256 -1.04893 D28 -1.03204 -0.00015 -0.01133 -0.01597 -0.02729 -1.05933 D29 1.05491 -0.00018 -0.01214 -0.01647 -0.02860 1.02631 D30 -3.12973 -0.00017 -0.01194 -0.01657 -0.02850 3.12495 D31 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.002505 0.000450 NO RMS Force 0.000648 0.000300 NO Maximum Displacement 0.072762 0.001800 NO RMS Displacement 0.022655 0.001200 NO Predicted change in Energy=-1.218669D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021614 -0.034707 0.048264 2 8 0 -0.049340 -0.138237 1.450230 3 6 0 1.307815 -0.034707 1.802946 4 8 0 2.004410 -0.806830 0.816252 5 8 0 1.116778 -0.806830 -0.355313 6 6 0 1.571035 -0.618657 3.172153 7 1 0 2.642368 -0.596087 3.390804 8 1 0 1.047084 -0.030423 3.931553 9 1 0 1.216799 -1.651831 3.201161 10 1 0 1.633898 1.017271 1.727729 11 6 0 -1.268494 -0.618657 -0.575676 12 1 0 -1.189056 -0.596087 -1.666204 13 1 0 -1.392285 -1.651831 -0.242509 14 1 0 -2.141351 -0.030423 -0.276789 15 1 0 0.139044 1.017271 -0.245295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406057 0.000000 3 C 2.201429 1.406057 0.000000 4 O 2.300163 2.250963 1.433522 0.000000 5 O 1.433522 2.250963 2.300163 1.469848 0.000000 6 C 3.554745 2.412765 1.511625 2.402810 3.561569 7 H 4.310977 3.349738 2.148830 2.660775 4.050337 8 H 4.027663 2.714909 2.144520 3.350281 4.357165 9 H 3.753600 2.638150 2.139714 2.649934 3.656848 10 H 2.582243 2.060460 1.103923 2.072538 2.816704 11 C 1.511625 2.412765 3.554745 3.561569 2.402810 12 H 2.148830 3.349738 4.310977 4.050337 2.660775 13 H 2.139714 2.638150 3.753600 3.656848 2.649934 14 H 2.144520 2.714909 4.027663 4.357165 3.350281 15 H 1.103923 2.060460 2.582243 2.816704 2.072538 6 7 8 9 10 6 C 0.000000 7 H 1.093651 0.000000 8 H 1.094181 1.776884 0.000000 9 H 1.092599 1.784042 1.786404 0.000000 10 H 2.183249 2.527005 2.509752 3.077187 0.000000 11 C 4.702036 5.570307 5.101278 4.637740 4.050409 12 H 5.570307 6.344537 6.054353 5.531183 4.700083 13 H 4.637740 5.531183 5.099243 4.320438 4.490404 14 H 5.101278 6.054353 5.279798 5.099243 4.400939 15 H 4.050409 4.700083 4.400939 4.490404 2.475362 11 12 13 14 15 11 C 0.000000 12 H 1.093651 0.000000 13 H 1.092599 1.784042 0.000000 14 H 1.094181 1.776884 1.786404 0.000000 15 H 2.183249 2.527005 3.077187 2.509752 0.000000 Stoichiometry C4H8O3 Framework group CS[SG(O),X(C4H8O2)] Deg. of freedom 20 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 0.291742 0.274546 1.100715 2 8 0 0.813679 -0.427598 -0.000000 3 6 0 0.291742 0.274546 -1.100715 4 8 0 -1.060276 0.579882 -0.734924 5 8 0 -1.060276 0.579882 0.734924 6 6 0 0.291742 -0.575013 -2.351018 7 1 0 -0.188054 -0.035183 -3.172268 8 1 0 1.321263 -0.807102 -2.639899 9 1 0 -0.252558 -1.502971 -2.160219 10 1 0 0.845942 1.219399 -1.237681 11 6 0 0.291742 -0.575013 2.351018 12 1 0 -0.188054 -0.035183 3.172268 13 1 0 -0.252558 -1.502971 2.160219 14 1 0 1.321263 -0.807102 2.639899 15 1 0 0.845942 1.219399 1.237681 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7474922 2.0989818 1.6912004 Standard basis: 6-31G(d) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 64 symmetry adapted basis functions of A' symmetry. There are 57 symmetry adapted basis functions of A" symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 339.4355300603 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 121 RedAO= T EigKep= 3.04D-03 NBF= 64 57 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 64 57 Initial guess from the checkpoint file: "/scratch/webmo-13362/508364/Gau-4105.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000000 -0.000000 0.002226 Ang= 0.26 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=40885950. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -382.812763070 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0087 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 -0.000107086 0.000041470 -0.000806464 2 8 -0.001279872 0.000416416 0.000969690 3 6 0.000747391 0.000041470 0.000321340 4 8 0.000997056 -0.000260326 0.000287832 5 8 -0.000007263 -0.000260326 -0.001037745 6 6 -0.000347608 0.000218713 -0.000336818 7 1 0.000132825 -0.000107199 -0.000110522 8 1 -0.000030626 0.000041989 0.000056471 9 1 0.000026309 -0.000113902 0.000116124 10 1 -0.000194428 -0.000028953 0.000092739 11 6 0.000230178 0.000218713 0.000425788 12 1 0.000142343 -0.000107199 -0.000097958 13 1 -0.000104671 -0.000113902 -0.000056753 14 1 -0.000062652 0.000041989 0.000014201 15 1 -0.000141896 -0.000028953 0.000162076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001279872 RMS 0.000399329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000775793 RMS 0.000225315 Search for a local minimum. Step number 4 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.18D-04 DEPred=-1.22D-04 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 1.0078D+00 4.1076D-01 Trust test= 9.70D-01 RLast= 1.37D-01 DXMaxT set to 5.99D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00345 0.00388 0.00616 0.01656 0.05098 Eigenvalues --- 0.05339 0.05750 0.05766 0.05781 0.05803 Eigenvalues --- 0.06287 0.06643 0.09704 0.09910 0.15526 Eigenvalues --- 0.16000 0.16000 0.16000 0.16051 0.16100 Eigenvalues --- 0.16479 0.16664 0.20368 0.21536 0.28881 Eigenvalues --- 0.29557 0.30306 0.30398 0.31756 0.31923 Eigenvalues --- 0.32142 0.32201 0.32204 0.32210 0.32385 Eigenvalues --- 0.33163 0.34882 0.41385 0.42274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.98671295D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20088 -0.20088 Iteration 1 RMS(Cart)= 0.00493075 RMS(Int)= 0.00001876 Iteration 2 RMS(Cart)= 0.00001775 RMS(Int)= 0.00000835 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000835 ClnCor: largest displacement from symmetrization is 7.63D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65706 0.00078 0.00132 0.00083 0.00214 2.65920 R2 2.70896 0.00062 -0.00158 0.00268 0.00111 2.71007 R3 2.85656 -0.00030 0.00093 -0.00183 -0.00090 2.85566 R4 2.08611 -0.00009 0.00073 -0.00093 -0.00020 2.08592 R5 2.65706 0.00078 0.00132 0.00083 0.00214 2.65920 R6 2.70896 0.00062 -0.00158 0.00268 0.00111 2.71007 R7 2.85656 -0.00030 0.00093 -0.00183 -0.00090 2.85566 R8 2.08611 -0.00009 0.00073 -0.00093 -0.00020 2.08592 R9 2.77761 0.00077 0.00191 0.00054 0.00246 2.78007 R10 2.06670 0.00011 0.00033 -0.00004 0.00029 2.06699 R11 2.06770 0.00008 0.00023 -0.00005 0.00017 2.06788 R12 2.06471 0.00010 0.00042 -0.00013 0.00029 2.06500 R13 2.06670 0.00011 0.00033 -0.00004 0.00029 2.06699 R14 2.06471 0.00010 0.00042 -0.00013 0.00029 2.06500 R15 2.06770 0.00008 0.00023 -0.00005 0.00017 2.06788 A1 1.83041 0.00030 -0.00063 0.00306 0.00241 1.83282 A2 1.94642 -0.00019 0.00073 -0.00138 -0.00065 1.94577 A3 1.91579 -0.00006 -0.00080 -0.00064 -0.00144 1.91434 A4 1.90791 -0.00010 -0.00008 -0.00026 -0.00032 1.90759 A5 1.89952 -0.00000 0.00119 -0.00060 0.00059 1.90011 A6 1.95887 0.00007 -0.00039 0.00002 -0.00037 1.95850 A7 1.79843 -0.00040 -0.00263 0.00084 -0.00183 1.79660 A8 1.83041 0.00030 -0.00063 0.00306 0.00241 1.83282 A9 1.94642 -0.00019 0.00073 -0.00138 -0.00065 1.94577 A10 1.91579 -0.00006 -0.00080 -0.00064 -0.00144 1.91434 A11 1.90791 -0.00010 -0.00008 -0.00026 -0.00032 1.90759 A12 1.89952 -0.00000 0.00119 -0.00060 0.00059 1.90011 A13 1.95887 0.00007 -0.00039 0.00002 -0.00037 1.95850 A14 1.82882 -0.00010 -0.00064 0.00015 -0.00052 1.82830 A15 1.82882 -0.00010 -0.00064 0.00015 -0.00052 1.82830 A16 1.92165 -0.00016 -0.00013 -0.00107 -0.00120 1.92044 A17 1.91515 0.00002 -0.00017 0.00038 0.00021 1.91536 A18 1.91016 0.00019 -0.00004 0.00112 0.00108 1.91124 A19 1.89571 0.00008 -0.00006 0.00066 0.00060 1.89631 A20 1.90901 -0.00008 0.00028 -0.00106 -0.00078 1.90823 A21 1.91207 -0.00006 0.00012 -0.00004 0.00008 1.91215 A22 1.92165 -0.00016 -0.00013 -0.00107 -0.00120 1.92044 A23 1.91016 0.00019 -0.00004 0.00112 0.00108 1.91124 A24 1.91515 0.00002 -0.00017 0.00038 0.00021 1.91536 A25 1.90901 -0.00008 0.00028 -0.00106 -0.00078 1.90823 A26 1.89571 0.00008 -0.00006 0.00066 0.00060 1.89631 A27 1.91207 -0.00006 0.00012 -0.00004 0.00008 1.91215 D1 0.70982 -0.00005 0.00561 -0.00801 -0.00241 0.70741 D2 2.77288 -0.00009 0.00552 -0.00722 -0.00170 2.77117 D3 -1.32819 -0.00018 0.00495 -0.00865 -0.00370 -1.33189 D4 -0.43277 -0.00008 -0.00370 0.00453 0.00083 -0.43194 D5 -2.52175 0.00003 -0.00417 0.00458 0.00041 -2.52134 D6 1.61637 0.00001 -0.00440 0.00510 0.00070 1.61707 D7 -3.06596 -0.00007 0.00469 0.00338 0.00808 -3.05788 D8 -0.96705 -0.00014 0.00493 0.00211 0.00705 -0.96001 D9 1.13159 -0.00008 0.00495 0.00299 0.00795 1.13954 D10 -1.04998 0.00013 0.00429 0.00617 0.01045 -1.03953 D11 1.04893 0.00006 0.00453 0.00490 0.00942 1.05835 D12 -3.13562 0.00012 0.00455 0.00578 0.01032 -3.12529 D13 1.05933 0.00011 0.00548 0.00525 0.01073 1.07006 D14 -3.12495 0.00004 0.00573 0.00397 0.00970 -3.11525 D15 -1.02631 0.00009 0.00575 0.00486 0.01060 -1.01570 D16 -0.70982 0.00005 -0.00561 0.00801 0.00241 -0.70741 D17 -2.77288 0.00009 -0.00552 0.00722 0.00170 -2.77117 D18 1.32819 0.00018 -0.00495 0.00865 0.00370 1.33189 D19 0.43277 0.00008 0.00370 -0.00453 -0.00083 0.43194 D20 2.52175 -0.00003 0.00417 -0.00458 -0.00041 2.52134 D21 -1.61637 -0.00001 0.00440 -0.00510 -0.00070 -1.61707 D22 3.06596 0.00007 -0.00469 -0.00338 -0.00808 3.05788 D23 -1.13159 0.00008 -0.00495 -0.00299 -0.00795 -1.13954 D24 0.96705 0.00014 -0.00493 -0.00211 -0.00705 0.96001 D25 1.04998 -0.00013 -0.00429 -0.00617 -0.01045 1.03953 D26 3.13562 -0.00012 -0.00455 -0.00578 -0.01032 3.12529 D27 -1.04893 -0.00006 -0.00453 -0.00490 -0.00942 -1.05835 D28 -1.05933 -0.00011 -0.00548 -0.00525 -0.01073 -1.07006 D29 1.02631 -0.00009 -0.00575 -0.00486 -0.01060 1.01570 D30 3.12495 -0.00004 -0.00573 -0.00397 -0.00970 3.11525 D31 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000776 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.015893 0.001800 NO RMS Displacement 0.004932 0.001200 NO Predicted change in Energy=-9.949393D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022300 -0.033945 0.048681 2 8 0 -0.051348 -0.137504 1.451752 3 6 0 1.307228 -0.033945 1.803495 4 8 0 2.006436 -0.803174 0.815535 5 8 0 1.118017 -0.803174 -0.357069 6 6 0 1.571031 -0.619818 3.171242 7 1 0 2.643652 -0.604497 3.384911 8 1 0 1.054016 -0.028087 3.932808 9 1 0 1.210678 -1.650981 3.202183 10 1 0 1.630853 1.018873 1.730978 11 6 0 -1.267618 -0.619818 -0.575425 12 1 0 -1.183036 -0.604497 -1.665846 13 1 0 -1.394925 -1.650981 -0.236892 14 1 0 -2.140683 -0.028087 -0.283801 15 1 0 0.135091 1.018873 -0.243243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407187 0.000000 3 C 2.201594 1.407187 0.000000 4 O 2.301206 2.254410 1.434109 0.000000 5 O 1.434109 2.254410 2.301206 1.471152 0.000000 6 C 3.554200 2.412755 1.511149 2.402614 3.561996 7 H 4.308511 3.349360 2.147659 2.654659 4.045918 8 H 4.030500 2.718352 2.144324 3.350411 4.359805 9 H 3.752281 2.635779 2.140200 2.654825 3.660005 10 H 2.582918 2.060333 1.103819 2.073392 2.818297 11 C 1.511149 2.412755 3.554200 3.561996 2.402614 12 H 2.147659 3.349360 4.308511 4.045918 2.654659 13 H 2.140200 2.635779 3.752281 3.660005 2.654825 14 H 2.144324 2.718352 4.030500 4.359805 3.350411 15 H 1.103819 2.060333 2.582918 2.818297 2.073392 6 7 8 9 10 6 C 0.000000 7 H 1.093803 0.000000 8 H 1.094273 1.777466 0.000000 9 H 1.092753 1.783798 1.786656 0.000000 10 H 2.182486 2.529147 2.505378 3.077192 0.000000 11 C 4.700579 5.566196 5.105320 4.634174 4.050424 12 H 5.566196 6.336694 6.056531 5.524735 4.700182 13 H 4.634174 5.524735 5.100735 4.314673 4.489540 14 H 5.105320 6.056531 5.290169 5.100735 4.402266 15 H 4.050424 4.700182 4.402266 4.489540 2.476863 11 12 13 14 15 11 C 0.000000 12 H 1.093803 0.000000 13 H 1.092753 1.783798 0.000000 14 H 1.094273 1.777466 1.786656 0.000000 15 H 2.182486 2.529147 3.077192 2.505378 0.000000 Stoichiometry C4H8O3 Framework group CS[SG(O),X(C4H8O2)] Deg. of freedom 20 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 0.291521 0.274534 1.100797 2 8 0 0.816540 -0.427447 -0.000000 3 6 0 0.291521 0.274534 -1.100797 4 8 0 -1.061191 0.580232 -0.735576 5 8 0 -1.061191 0.580232 0.735576 6 6 0 0.291521 -0.575372 -2.350290 7 1 0 -0.197781 -0.038929 -3.168347 8 1 0 1.321297 -0.799180 -2.645085 9 1 0 -0.244618 -1.507806 -2.157337 10 1 0 0.846222 1.218876 -1.238432 11 6 0 0.291521 -0.575372 2.350290 12 1 0 -0.197781 -0.038929 3.168347 13 1 0 -0.244618 -1.507806 2.157337 14 1 0 1.321297 -0.799180 2.645085 15 1 0 0.846222 1.218876 1.238432 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7374604 2.0994244 1.6907606 Standard basis: 6-31G(d) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 64 symmetry adapted basis functions of A' symmetry. There are 57 symmetry adapted basis functions of A" symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 339.3238353297 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 121 RedAO= T EigKep= 3.06D-03 NBF= 64 57 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 64 57 Initial guess from the checkpoint file: "/scratch/webmo-13362/508364/Gau-4105.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000565 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') (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') Keep R1 ints in memory in symmetry-blocked form, NReq=40885950. 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) = -382.812773799 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0087 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 -0.000221043 0.000103817 -0.000392761 2 8 0.000029805 -0.000056651 -0.000022582 3 6 0.000318285 0.000103817 0.000319085 4 8 0.000028041 0.000007503 0.000128771 5 8 -0.000116377 0.000007503 -0.000061844 6 6 -0.000107270 0.000059253 -0.000101744 7 1 0.000036528 -0.000051025 0.000005214 8 1 0.000019353 -0.000019448 0.000033503 9 1 0.000028010 -0.000009824 0.000033215 10 1 -0.000044776 -0.000061951 -0.000019932 11 6 0.000068917 0.000059253 0.000130802 12 1 0.000004866 -0.000051025 -0.000036576 13 1 -0.000024395 -0.000009824 -0.000035953 14 1 -0.000027015 -0.000019448 -0.000027698 15 1 0.000007070 -0.000061951 0.000048499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392761 RMS 0.000110164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225507 RMS 0.000062966 Search for a local minimum. Step number 5 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.07D-05 DEPred=-9.95D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.13D-02 DXNew= 1.0078D+00 1.2387D-01 Trust test= 1.08D+00 RLast= 4.13D-02 DXMaxT set to 5.99D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00297 0.00388 0.00615 0.01621 0.05107 Eigenvalues --- 0.05326 0.05715 0.05755 0.05771 0.05775 Eigenvalues --- 0.06276 0.06994 0.09696 0.10117 0.15664 Eigenvalues --- 0.15833 0.16000 0.16000 0.16000 0.16130 Eigenvalues --- 0.16644 0.16692 0.21530 0.22274 0.29557 Eigenvalues --- 0.30399 0.30433 0.30937 0.31704 0.31756 Eigenvalues --- 0.32142 0.32201 0.32203 0.32210 0.32601 Eigenvalues --- 0.33826 0.34598 0.39516 0.41388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.97899134D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34162 -0.34711 0.00548 Iteration 1 RMS(Cart)= 0.00208394 RMS(Int)= 0.00000289 Iteration 2 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 ClnCor: largest displacement from symmetrization is 6.55D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65920 0.00019 0.00069 -0.00002 0.00067 2.65987 R2 2.71007 -0.00002 0.00042 -0.00046 -0.00003 2.71004 R3 2.85566 -0.00002 -0.00033 0.00023 -0.00010 2.85556 R4 2.08592 -0.00007 -0.00009 -0.00016 -0.00024 2.08567 R5 2.65920 0.00019 0.00069 -0.00002 0.00067 2.65987 R6 2.71007 -0.00002 0.00042 -0.00046 -0.00003 2.71004 R7 2.85566 -0.00002 -0.00033 0.00023 -0.00010 2.85556 R8 2.08592 -0.00007 -0.00009 -0.00016 -0.00024 2.08567 R9 2.78007 0.00023 0.00079 -0.00001 0.00078 2.78085 R10 2.06699 0.00004 0.00009 0.00005 0.00014 2.06713 R11 2.06788 0.00000 0.00005 0.00001 0.00006 2.06794 R12 2.06500 0.00000 0.00009 -0.00007 0.00002 2.06502 R13 2.06699 0.00004 0.00009 0.00005 0.00014 2.06713 R14 2.06500 0.00000 0.00009 -0.00007 0.00002 2.06502 R15 2.06788 0.00000 0.00005 0.00001 0.00006 2.06794 A1 1.83282 -0.00013 0.00084 -0.00126 -0.00042 1.83241 A2 1.94577 0.00008 -0.00024 0.00027 0.00003 1.94580 A3 1.91434 -0.00002 -0.00047 0.00022 -0.00025 1.91409 A4 1.90759 0.00003 -0.00011 0.00004 -0.00007 1.90751 A5 1.90011 0.00001 0.00017 0.00002 0.00019 1.90030 A6 1.95850 0.00002 -0.00012 0.00059 0.00047 1.95898 A7 1.79660 0.00016 -0.00055 0.00163 0.00108 1.79767 A8 1.83282 -0.00013 0.00084 -0.00126 -0.00042 1.83241 A9 1.94577 0.00008 -0.00024 0.00027 0.00003 1.94580 A10 1.91434 -0.00002 -0.00047 0.00022 -0.00025 1.91409 A11 1.90759 0.00003 -0.00011 0.00004 -0.00007 1.90751 A12 1.90011 0.00001 0.00017 0.00002 0.00019 1.90030 A13 1.95850 0.00002 -0.00012 0.00059 0.00047 1.95898 A14 1.82830 0.00007 -0.00016 0.00055 0.00040 1.82870 A15 1.82830 0.00007 -0.00016 0.00055 0.00040 1.82870 A16 1.92044 0.00001 -0.00041 0.00024 -0.00017 1.92028 A17 1.91536 0.00006 0.00008 0.00055 0.00063 1.91598 A18 1.91124 0.00004 0.00037 -0.00013 0.00024 1.91148 A19 1.89631 -0.00002 0.00021 -0.00022 -0.00001 1.89630 A20 1.90823 -0.00005 -0.00027 -0.00033 -0.00060 1.90763 A21 1.91215 -0.00004 0.00002 -0.00012 -0.00010 1.91205 A22 1.92044 0.00001 -0.00041 0.00024 -0.00017 1.92028 A23 1.91124 0.00004 0.00037 -0.00013 0.00024 1.91148 A24 1.91536 0.00006 0.00008 0.00055 0.00063 1.91598 A25 1.90823 -0.00005 -0.00027 -0.00033 -0.00060 1.90763 A26 1.89631 -0.00002 0.00021 -0.00022 -0.00001 1.89630 A27 1.91215 -0.00004 0.00002 -0.00012 -0.00010 1.91205 D1 0.70741 -0.00004 -0.00098 -0.00008 -0.00105 0.70635 D2 2.77117 -0.00004 -0.00073 -0.00064 -0.00137 2.76980 D3 -1.33189 0.00002 -0.00140 0.00047 -0.00093 -1.33281 D4 -0.43194 0.00006 0.00038 0.00045 0.00083 -0.43111 D5 -2.52134 0.00003 0.00025 0.00081 0.00107 -2.52027 D6 1.61707 -0.00002 0.00036 0.00005 0.00041 1.61748 D7 -3.05788 0.00007 0.00263 0.00108 0.00372 -3.05417 D8 -0.96001 0.00004 0.00227 0.00075 0.00302 -0.95699 D9 1.13954 0.00006 0.00258 0.00086 0.00344 1.14298 D10 -1.03953 -0.00002 0.00345 -0.00028 0.00318 -1.03635 D11 1.05835 -0.00005 0.00309 -0.00061 0.00248 1.06083 D12 -3.12529 -0.00003 0.00340 -0.00050 0.00290 -3.12239 D13 1.07006 0.00002 0.00352 0.00016 0.00367 1.07373 D14 -3.11525 -0.00001 0.00316 -0.00018 0.00298 -3.11227 D15 -1.01570 0.00001 0.00347 -0.00007 0.00340 -1.01231 D16 -0.70741 0.00004 0.00098 0.00008 0.00105 -0.70635 D17 -2.77117 0.00004 0.00073 0.00064 0.00137 -2.76980 D18 1.33189 -0.00002 0.00140 -0.00047 0.00093 1.33281 D19 0.43194 -0.00006 -0.00038 -0.00045 -0.00083 0.43111 D20 2.52134 -0.00003 -0.00025 -0.00081 -0.00107 2.52027 D21 -1.61707 0.00002 -0.00036 -0.00005 -0.00041 -1.61748 D22 3.05788 -0.00007 -0.00263 -0.00108 -0.00372 3.05417 D23 -1.13954 -0.00006 -0.00258 -0.00086 -0.00344 -1.14298 D24 0.96001 -0.00004 -0.00227 -0.00075 -0.00302 0.95699 D25 1.03953 0.00002 -0.00345 0.00028 -0.00318 1.03635 D26 3.12529 0.00003 -0.00340 0.00050 -0.00290 3.12239 D27 -1.05835 0.00005 -0.00309 0.00061 -0.00248 -1.06083 D28 -1.07006 -0.00002 -0.00352 -0.00016 -0.00367 -1.07373 D29 1.01570 -0.00001 -0.00347 0.00007 -0.00340 1.01231 D30 3.11525 0.00001 -0.00316 0.00018 -0.00298 3.11227 D31 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.007821 0.001800 NO RMS Displacement 0.002084 0.001200 NO Predicted change in Energy=-9.896311D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022776 -0.032943 0.048102 2 8 0 -0.051096 -0.136254 1.451561 3 6 0 1.307657 -0.032943 1.804109 4 8 0 2.006817 -0.801351 0.815504 5 8 0 1.118150 -0.801351 -0.357427 6 6 0 1.570967 -0.620443 3.171193 7 1 0 2.643956 -0.608635 3.383615 8 1 0 1.056650 -0.028053 3.934121 9 1 0 1.208031 -1.650715 3.201935 10 1 0 1.631014 1.019886 1.732519 11 6 0 -1.267588 -0.620443 -0.575351 12 1 0 -1.181705 -0.608635 -1.665787 13 1 0 -1.395403 -1.650715 -0.234277 14 1 0 -2.141234 -0.028053 -0.286693 15 1 0 0.133651 1.019886 -0.243815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407542 0.000000 3 C 2.203092 1.407542 0.000000 4 O 2.301870 2.254314 1.434091 0.000000 5 O 1.434091 2.254314 2.301870 1.471563 0.000000 6 C 3.555119 2.413020 1.511095 2.402492 3.562153 7 H 4.309121 3.349520 2.147546 2.652975 4.044826 8 H 4.033154 2.720646 2.144756 3.350609 4.361096 9 H 3.752165 2.634920 2.140334 2.656037 3.660405 10 H 2.584711 2.060362 1.103691 2.073415 2.819186 11 C 1.511095 2.413020 3.555119 3.562153 2.402492 12 H 2.147546 3.349520 4.309121 4.044826 2.652975 13 H 2.140334 2.634920 3.752165 3.660405 2.656037 14 H 2.144756 2.720646 4.033154 4.361096 3.350609 15 H 1.103691 2.060362 2.584711 2.819186 2.073415 6 7 8 9 10 6 C 0.000000 7 H 1.093877 0.000000 8 H 1.094306 1.777547 0.000000 9 H 1.092762 1.783485 1.786629 0.000000 10 H 2.182674 2.530662 2.505019 3.077370 0.000000 11 C 4.700425 5.565405 5.107675 4.632283 4.052017 12 H 5.565405 6.334994 6.058571 5.521910 4.702335 13 H 4.632283 5.521910 5.101092 4.311082 4.489944 14 H 5.107675 6.058571 5.295445 5.101092 4.405140 15 H 4.052017 4.702335 4.405140 4.489944 2.479515 11 12 13 14 15 11 C 0.000000 12 H 1.093877 0.000000 13 H 1.092762 1.783485 0.000000 14 H 1.094306 1.777547 1.786629 0.000000 15 H 2.182674 2.530662 3.077370 2.505019 0.000000 Stoichiometry C4H8O3 Framework group CS[SG(O),X(C4H8O2)] Deg. of freedom 20 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 0.291469 0.275061 1.101546 2 8 0 0.817405 -0.425769 -0.000000 3 6 0 0.291469 0.275061 -1.101546 4 8 0 -1.061316 0.579698 -0.735781 5 8 0 -1.061316 0.579698 0.735781 6 6 0 0.291469 -0.575962 -2.350212 7 1 0 -0.201843 -0.041869 -3.167497 8 1 0 1.321115 -0.796921 -2.647723 9 1 0 -0.241390 -1.509928 -2.155541 10 1 0 0.845397 1.219621 -1.239757 11 6 0 0.291469 -0.575962 2.350212 12 1 0 -0.201843 -0.041869 3.167497 13 1 0 -0.241390 -1.509928 2.155541 14 1 0 1.321115 -0.796921 2.647723 15 1 0 0.845397 1.219621 1.239757 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7363968 2.0987511 1.6905527 Standard basis: 6-31G(d) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 64 symmetry adapted basis functions of A' symmetry. There are 57 symmetry adapted basis functions of A" symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 339.2868454113 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 121 RedAO= T EigKep= 3.06D-03 NBF= 64 57 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 64 57 Initial guess from the checkpoint file: "/scratch/webmo-13362/508364/Gau-4105.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000434 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=40885950. 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) = -382.812774760 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0087 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 0.000014778 0.000031987 0.000054810 2 8 -0.000006000 -0.000029992 0.000004546 3 6 -0.000048766 0.000031987 -0.000029059 4 8 -0.000032609 -0.000005480 -0.000035744 5 8 0.000025586 -0.000005480 0.000041065 6 6 -0.000029335 0.000014607 -0.000025582 7 1 0.000000925 -0.000003708 0.000003409 8 1 0.000018767 -0.000012582 -0.000010550 9 1 0.000002739 0.000001815 -0.000006293 10 1 0.000015076 -0.000011643 0.000000967 11 6 0.000016688 0.000014607 0.000035164 12 1 -0.000003032 -0.000003708 -0.000001813 13 1 0.000006799 0.000001815 -0.000000934 14 1 0.000015235 -0.000012582 -0.000015211 15 1 0.000003149 -0.000011643 -0.000014775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054810 RMS 0.000020961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075728 RMS 0.000017452 Search for a local minimum. Step number 6 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.60D-07 DEPred=-9.90D-07 R= 9.70D-01 Trust test= 9.70D-01 RLast= 1.43D-02 DXMaxT set to 5.99D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00273 0.00388 0.00615 0.01562 0.05104 Eigenvalues --- 0.05430 0.05618 0.05756 0.05769 0.05770 Eigenvalues --- 0.06281 0.06872 0.09697 0.10139 0.15466 Eigenvalues --- 0.15878 0.16000 0.16000 0.16000 0.16213 Eigenvalues --- 0.16686 0.16724 0.21530 0.22495 0.29557 Eigenvalues --- 0.30268 0.30400 0.31214 0.31756 0.32142 Eigenvalues --- 0.32145 0.32201 0.32210 0.32452 0.32517 Eigenvalues --- 0.34245 0.35751 0.41394 0.41961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.03572972D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10587 -0.09985 -0.00812 0.00210 Iteration 1 RMS(Cart)= 0.00040153 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 7.60D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65987 -0.00004 0.00007 -0.00012 -0.00005 2.65982 R2 2.71004 -0.00001 0.00002 -0.00002 -0.00000 2.71004 R3 2.85556 -0.00004 -0.00003 -0.00008 -0.00011 2.85545 R4 2.08567 -0.00001 -0.00003 0.00001 -0.00002 2.08565 R5 2.65987 -0.00004 0.00007 -0.00012 -0.00005 2.65982 R6 2.71004 -0.00001 0.00002 -0.00002 -0.00000 2.71004 R7 2.85556 -0.00004 -0.00003 -0.00008 -0.00011 2.85545 R8 2.08567 -0.00001 -0.00003 0.00001 -0.00002 2.08565 R9 2.78085 -0.00008 0.00008 -0.00026 -0.00018 2.78067 R10 2.06713 0.00000 0.00001 0.00001 0.00002 2.06715 R11 2.06794 -0.00002 0.00001 -0.00006 -0.00006 2.06788 R12 2.06502 -0.00000 -0.00000 0.00000 0.00000 2.06502 R13 2.06713 0.00000 0.00001 0.00001 0.00002 2.06715 R14 2.06502 -0.00000 -0.00000 0.00000 0.00000 2.06502 R15 2.06794 -0.00002 0.00001 -0.00006 -0.00006 2.06788 A1 1.83241 0.00002 -0.00002 0.00007 0.00005 1.83246 A2 1.94580 -0.00002 -0.00001 -0.00011 -0.00012 1.94568 A3 1.91409 0.00002 -0.00003 0.00025 0.00022 1.91432 A4 1.90751 -0.00003 -0.00001 -0.00021 -0.00021 1.90730 A5 1.90030 0.00000 0.00001 -0.00002 -0.00001 1.90029 A6 1.95898 0.00001 0.00005 0.00002 0.00007 1.95905 A7 1.79767 -0.00004 0.00013 -0.00021 -0.00008 1.79759 A8 1.83241 0.00002 -0.00002 0.00007 0.00005 1.83246 A9 1.94580 -0.00002 -0.00001 -0.00011 -0.00012 1.94568 A10 1.91409 0.00002 -0.00003 0.00025 0.00022 1.91432 A11 1.90751 -0.00003 -0.00001 -0.00021 -0.00021 1.90730 A12 1.90030 0.00000 0.00001 -0.00002 -0.00001 1.90029 A13 1.95898 0.00001 0.00005 0.00002 0.00007 1.95905 A14 1.82870 -0.00001 0.00005 -0.00005 -0.00001 1.82869 A15 1.82870 -0.00001 0.00005 -0.00005 -0.00001 1.82869 A16 1.92028 0.00000 -0.00002 0.00004 0.00002 1.92030 A17 1.91598 0.00001 0.00007 0.00005 0.00012 1.91610 A18 1.91148 -0.00001 0.00003 -0.00009 -0.00006 1.91143 A19 1.89630 -0.00001 0.00000 -0.00004 -0.00004 1.89626 A20 1.90763 -0.00000 -0.00007 0.00000 -0.00007 1.90756 A21 1.91205 0.00000 -0.00001 0.00004 0.00003 1.91208 A22 1.92028 0.00000 -0.00002 0.00004 0.00002 1.92030 A23 1.91148 -0.00001 0.00003 -0.00009 -0.00006 1.91143 A24 1.91598 0.00001 0.00007 0.00005 0.00012 1.91610 A25 1.90763 -0.00000 -0.00007 0.00000 -0.00007 1.90756 A26 1.89630 -0.00001 0.00000 -0.00004 -0.00004 1.89626 A27 1.91205 0.00000 -0.00001 0.00004 0.00003 1.91208 D1 0.70635 0.00001 -0.00018 0.00016 -0.00002 0.70633 D2 2.76980 -0.00002 -0.00021 -0.00010 -0.00031 2.76949 D3 -1.33281 -0.00001 -0.00017 0.00003 -0.00014 -1.33296 D4 -0.43111 -0.00002 0.00013 -0.00014 -0.00001 -0.43112 D5 -2.52027 0.00001 0.00016 0.00006 0.00022 -2.52005 D6 1.61748 0.00001 0.00009 0.00018 0.00027 1.61775 D7 -3.05417 0.00001 0.00039 0.00015 0.00054 -3.05363 D8 -0.95699 0.00000 0.00031 0.00012 0.00043 -0.95656 D9 1.14298 0.00001 0.00036 0.00014 0.00050 1.14348 D10 -1.03635 0.00001 0.00035 0.00004 0.00040 -1.03595 D11 1.06083 0.00000 0.00027 0.00002 0.00029 1.06112 D12 -3.12239 0.00000 0.00032 0.00004 0.00036 -3.12203 D13 1.07373 -0.00000 0.00040 -0.00011 0.00028 1.07401 D14 -3.11227 -0.00001 0.00031 -0.00014 0.00017 -3.11210 D15 -1.01231 -0.00001 0.00036 -0.00012 0.00024 -1.01206 D16 -0.70635 -0.00001 0.00018 -0.00016 0.00002 -0.70633 D17 -2.76980 0.00002 0.00021 0.00010 0.00031 -2.76949 D18 1.33281 0.00001 0.00017 -0.00003 0.00014 1.33296 D19 0.43111 0.00002 -0.00013 0.00014 0.00001 0.43112 D20 2.52027 -0.00001 -0.00016 -0.00006 -0.00022 2.52005 D21 -1.61748 -0.00001 -0.00009 -0.00018 -0.00027 -1.61775 D22 3.05417 -0.00001 -0.00039 -0.00015 -0.00054 3.05363 D23 -1.14298 -0.00001 -0.00036 -0.00014 -0.00050 -1.14348 D24 0.95699 -0.00000 -0.00031 -0.00012 -0.00043 0.95656 D25 1.03635 -0.00001 -0.00035 -0.00004 -0.00040 1.03595 D26 3.12239 -0.00000 -0.00032 -0.00004 -0.00036 3.12203 D27 -1.06083 -0.00000 -0.00027 -0.00002 -0.00029 -1.06112 D28 -1.07373 0.00000 -0.00040 0.00011 -0.00028 -1.07401 D29 1.01231 0.00001 -0.00036 0.00012 -0.00024 1.01206 D30 3.11227 0.00001 -0.00031 0.00014 -0.00017 3.11210 D31 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001306 0.001800 YES RMS Displacement 0.000402 0.001200 YES Predicted change in Energy=-5.178414D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4341 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5111 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1037 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4075 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4341 -DE/DX = 0.0 ! ! R7 R(3,6) 1.5111 -DE/DX = 0.0 ! ! R8 R(3,10) 1.1037 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4716 -DE/DX = -0.0001 ! ! R10 R(6,7) 1.0939 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0943 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0928 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0939 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0928 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0943 -DE/DX = 0.0 ! ! A1 A(2,1,5) 104.9892 -DE/DX = 0.0 ! ! A2 A(2,1,11) 111.4861 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.6694 -DE/DX = 0.0 ! ! A4 A(5,1,11) 109.2925 -DE/DX = 0.0 ! ! A5 A(5,1,15) 108.8792 -DE/DX = 0.0 ! ! A6 A(11,1,15) 112.2411 -DE/DX = 0.0 ! ! A7 A(1,2,3) 102.999 -DE/DX = 0.0 ! ! A8 A(2,3,4) 104.9892 -DE/DX = 0.0 ! ! A9 A(2,3,6) 111.4861 -DE/DX = 0.0 ! ! A10 A(2,3,10) 109.6694 -DE/DX = 0.0 ! ! A11 A(4,3,6) 109.2925 -DE/DX = 0.0 ! ! A12 A(4,3,10) 108.8792 -DE/DX = 0.0 ! ! A13 A(6,3,10) 112.2411 -DE/DX = 0.0 ! ! A14 A(3,4,5) 104.7765 -DE/DX = 0.0 ! ! A15 A(1,5,4) 104.7765 -DE/DX = 0.0 ! ! A16 A(3,6,7) 110.0239 -DE/DX = 0.0 ! ! A17 A(3,6,8) 109.7777 -DE/DX = 0.0 ! ! A18 A(3,6,9) 109.52 -DE/DX = 0.0 ! ! A19 A(7,6,8) 108.6502 -DE/DX = 0.0 ! ! A20 A(7,6,9) 109.2991 -DE/DX = 0.0 ! ! A21 A(8,6,9) 109.5525 -DE/DX = 0.0 ! ! A22 A(1,11,12) 110.0239 -DE/DX = 0.0 ! ! A23 A(1,11,13) 109.52 -DE/DX = 0.0 ! ! A24 A(1,11,14) 109.7777 -DE/DX = 0.0 ! ! A25 A(12,11,13) 109.2991 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.6502 -DE/DX = 0.0 ! ! A27 A(13,11,14) 109.5525 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 40.471 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 158.698 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -76.3647 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) -24.7006 -DE/DX = 0.0 ! ! D5 D(11,1,5,4) -144.4007 -DE/DX = 0.0 ! ! D6 D(15,1,5,4) 92.675 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -174.9909 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -54.8312 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 65.4877 -DE/DX = 0.0 ! ! D10 D(5,1,11,12) -59.3786 -DE/DX = 0.0 ! ! D11 D(5,1,11,13) 60.7811 -DE/DX = 0.0 ! ! D12 D(5,1,11,14) -178.9 -DE/DX = 0.0 ! ! D13 D(15,1,11,12) 61.5203 -DE/DX = 0.0 ! ! D14 D(15,1,11,13) -178.3199 -DE/DX = 0.0 ! ! D15 D(15,1,11,14) -58.001 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -40.471 -DE/DX = 0.0 ! ! D17 D(1,2,3,6) -158.698 -DE/DX = 0.0 ! ! D18 D(1,2,3,10) 76.3647 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 24.7006 -DE/DX = 0.0 ! ! D20 D(6,3,4,5) 144.4007 -DE/DX = 0.0 ! ! D21 D(10,3,4,5) -92.675 -DE/DX = 0.0 ! ! D22 D(2,3,6,7) 174.9909 -DE/DX = 0.0 ! ! D23 D(2,3,6,8) -65.4877 -DE/DX = 0.0 ! ! D24 D(2,3,6,9) 54.8312 -DE/DX = 0.0 ! ! D25 D(4,3,6,7) 59.3786 -DE/DX = 0.0 ! ! D26 D(4,3,6,8) 178.9 -DE/DX = 0.0 ! ! D27 D(4,3,6,9) -60.7811 -DE/DX = 0.0 ! ! D28 D(10,3,6,7) -61.5203 -DE/DX = 0.0 ! ! D29 D(10,3,6,8) 58.001 -DE/DX = 0.0 ! ! D30 D(10,3,6,9) 178.3199 -DE/DX = 0.0 ! ! D31 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022776 -0.032943 0.048102 2 8 0 -0.051096 -0.136254 1.451561 3 6 0 1.307657 -0.032943 1.804109 4 8 0 2.006817 -0.801351 0.815504 5 8 0 1.118150 -0.801351 -0.357427 6 6 0 1.570967 -0.620443 3.171193 7 1 0 2.643956 -0.608635 3.383615 8 1 0 1.056650 -0.028053 3.934121 9 1 0 1.208031 -1.650715 3.201935 10 1 0 1.631014 1.019886 1.732519 11 6 0 -1.267588 -0.620443 -0.575351 12 1 0 -1.181705 -0.608635 -1.665787 13 1 0 -1.395403 -1.650715 -0.234277 14 1 0 -2.141234 -0.028053 -0.286693 15 1 0 0.133651 1.019886 -0.243815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407542 0.000000 3 C 2.203092 1.407542 0.000000 4 O 2.301870 2.254314 1.434091 0.000000 5 O 1.434091 2.254314 2.301870 1.471563 0.000000 6 C 3.555119 2.413020 1.511095 2.402492 3.562153 7 H 4.309121 3.349520 2.147546 2.652975 4.044826 8 H 4.033154 2.720646 2.144756 3.350609 4.361096 9 H 3.752165 2.634920 2.140334 2.656037 3.660405 10 H 2.584711 2.060362 1.103691 2.073415 2.819186 11 C 1.511095 2.413020 3.555119 3.562153 2.402492 12 H 2.147546 3.349520 4.309121 4.044826 2.652975 13 H 2.140334 2.634920 3.752165 3.660405 2.656037 14 H 2.144756 2.720646 4.033154 4.361096 3.350609 15 H 1.103691 2.060362 2.584711 2.819186 2.073415 6 7 8 9 10 6 C 0.000000 7 H 1.093877 0.000000 8 H 1.094306 1.777547 0.000000 9 H 1.092762 1.783485 1.786629 0.000000 10 H 2.182674 2.530662 2.505019 3.077370 0.000000 11 C 4.700425 5.565405 5.107675 4.632283 4.052017 12 H 5.565405 6.334994 6.058571 5.521910 4.702335 13 H 4.632283 5.521910 5.101092 4.311082 4.489944 14 H 5.107675 6.058571 5.295445 5.101092 4.405140 15 H 4.052017 4.702335 4.405140 4.489944 2.479515 11 12 13 14 15 11 C 0.000000 12 H 1.093877 0.000000 13 H 1.092762 1.783485 0.000000 14 H 1.094306 1.777547 1.786629 0.000000 15 H 2.182674 2.530662 3.077370 2.505019 0.000000 Stoichiometry C4H8O3 Framework group CS[SG(O),X(C4H8O2)] Deg. of freedom 20 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 0.291469 0.275061 1.101546 2 8 0 0.817405 -0.425769 0.000000 3 6 0 0.291469 0.275061 -1.101546 4 8 0 -1.061316 0.579698 -0.735781 5 8 0 -1.061316 0.579698 0.735781 6 6 0 0.291469 -0.575962 -2.350212 7 1 0 -0.201843 -0.041869 -3.167497 8 1 0 1.321115 -0.796921 -2.647723 9 1 0 -0.241390 -1.509928 -2.155541 10 1 0 0.845397 1.219621 -1.239757 11 6 0 0.291469 -0.575962 2.350212 12 1 0 -0.201843 -0.041869 3.167497 13 1 0 -0.241390 -1.509928 2.155541 14 1 0 1.321115 -0.796921 2.647723 15 1 0 0.845397 1.219621 1.239757 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7363968 2.0987511 1.6905527 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20215 -19.20208 -19.17596 -10.29722 -10.29721 Alpha occ. eigenvalues -- -10.19248 -10.19248 -1.14925 -1.03477 -0.93372 Alpha occ. eigenvalues -- -0.75385 -0.75019 -0.62800 -0.62236 -0.54409 Alpha occ. eigenvalues -- -0.50499 -0.49086 -0.43886 -0.43423 -0.40970 Alpha occ. eigenvalues -- -0.40177 -0.39267 -0.38786 -0.37898 -0.36184 Alpha occ. eigenvalues -- -0.34023 -0.28949 -0.23804 Alpha virt. eigenvalues -- 0.00614 0.09802 0.11814 0.11904 0.12604 Alpha virt. eigenvalues -- 0.15362 0.15404 0.16134 0.17979 0.17981 Alpha virt. eigenvalues -- 0.19850 0.21326 0.25058 0.25333 0.26190 Alpha virt. eigenvalues -- 0.50759 0.52485 0.53112 0.54939 0.55448 Alpha virt. eigenvalues -- 0.57719 0.58114 0.58929 0.64108 0.65914 Alpha virt. eigenvalues -- 0.67192 0.76755 0.80546 0.83537 0.85606 Alpha virt. eigenvalues -- 0.86382 0.88260 0.88320 0.88910 0.88940 Alpha virt. eigenvalues -- 0.92405 0.95067 0.96007 0.97800 1.01928 Alpha virt. eigenvalues -- 1.07044 1.09609 1.11195 1.16140 1.22828 Alpha virt. eigenvalues -- 1.24026 1.29780 1.30480 1.35584 1.42389 Alpha virt. eigenvalues -- 1.47728 1.50643 1.60947 1.65962 1.72887 Alpha virt. eigenvalues -- 1.74428 1.80144 1.81887 1.86770 1.87587 Alpha virt. eigenvalues -- 1.91548 1.92302 1.96075 1.99402 2.00689 Alpha virt. eigenvalues -- 2.05821 2.11832 2.11960 2.18724 2.18957 Alpha virt. eigenvalues -- 2.20723 2.25198 2.34054 2.35986 2.38627 Alpha virt. eigenvalues -- 2.44896 2.49242 2.55799 2.58330 2.61392 Alpha virt. eigenvalues -- 2.74022 2.79331 2.85566 2.87055 2.99987 Alpha virt. eigenvalues -- 3.15230 3.61843 3.98520 4.08792 4.21860 Alpha virt. eigenvalues -- 4.28213 4.43604 4.47708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.621437 0.243401 -0.050147 -0.026037 0.174448 0.006602 2 O 0.243401 8.261441 0.243401 -0.049249 -0.049249 -0.031119 3 C -0.050147 0.243401 4.621437 0.174448 -0.026037 0.359119 4 O -0.026037 -0.049249 0.174448 8.221291 0.062261 -0.035006 5 O 0.174448 -0.049249 -0.026037 0.062261 8.221291 0.003368 6 C 0.006602 -0.031119 0.359119 -0.035006 0.003368 5.167500 7 H -0.000161 0.002997 -0.022705 -0.001596 -0.000008 0.362604 8 H -0.000219 -0.001808 -0.019485 0.003106 -0.000091 0.355239 9 H 0.000166 0.000165 -0.021111 0.000602 -0.000159 0.356352 10 H -0.003664 -0.055858 0.370540 -0.056781 -0.001922 -0.071365 11 C 0.359119 -0.031119 0.006602 0.003368 -0.035006 -0.000213 12 H -0.022705 0.002997 -0.000161 -0.000008 -0.001596 0.000002 13 H -0.021111 0.000165 0.000166 -0.000159 0.000602 -0.000033 14 H -0.019485 -0.001808 -0.000219 -0.000091 0.003106 0.000004 15 H 0.370540 -0.055858 -0.003664 -0.001922 -0.056781 -0.000305 7 8 9 10 11 12 1 C -0.000161 -0.000219 0.000166 -0.003664 0.359119 -0.022705 2 O 0.002997 -0.001808 0.000165 -0.055858 -0.031119 0.002997 3 C -0.022705 -0.019485 -0.021111 0.370540 0.006602 -0.000161 4 O -0.001596 0.003106 0.000602 -0.056781 0.003368 -0.000008 5 O -0.000008 -0.000091 -0.000159 -0.001922 -0.035006 -0.001596 6 C 0.362604 0.355239 0.356352 -0.071365 -0.000213 0.000002 7 H 0.542260 -0.028055 -0.023981 -0.000463 0.000002 -0.000000 8 H -0.028055 0.547578 -0.023095 0.001014 0.000004 0.000000 9 H -0.023981 -0.023095 0.526890 0.006145 -0.000033 0.000001 10 H -0.000463 0.001014 0.006145 0.679144 -0.000305 0.000032 11 C 0.000002 0.000004 -0.000033 -0.000305 5.167500 0.362604 12 H -0.000000 0.000000 0.000001 0.000032 0.362604 0.542260 13 H 0.000001 -0.000001 0.000024 0.000043 0.356352 -0.023981 14 H 0.000000 0.000001 -0.000001 -0.000032 0.355239 -0.028055 15 H 0.000032 -0.000032 0.000043 0.007972 -0.071365 -0.000463 13 14 15 1 C -0.021111 -0.019485 0.370540 2 O 0.000165 -0.001808 -0.055858 3 C 0.000166 -0.000219 -0.003664 4 O -0.000159 -0.000091 -0.001922 5 O 0.000602 0.003106 -0.056781 6 C -0.000033 0.000004 -0.000305 7 H 0.000001 0.000000 0.000032 8 H -0.000001 0.000001 -0.000032 9 H 0.000024 -0.000001 0.000043 10 H 0.000043 -0.000032 0.007972 11 C 0.356352 0.355239 -0.071365 12 H -0.023981 -0.028055 -0.000463 13 H 0.526890 -0.023095 0.006145 14 H -0.023095 0.547578 0.001014 15 H 0.006145 0.001014 0.679144 Mulliken charges: 1 1 C 0.367817 2 O -0.478497 3 C 0.367817 4 O -0.294228 5 O -0.294228 6 C -0.472747 7 H 0.169074 8 H 0.165843 9 H 0.177990 10 H 0.125499 11 C -0.472747 12 H 0.169074 13 H 0.177990 14 H 0.165843 15 H 0.125499 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.493317 2 O -0.478497 3 C 0.493317 4 O -0.294228 5 O -0.294228 6 C 0.040160 11 C 0.040160 Electronic spatial extent (au): = 758.2544 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0283 Y= -0.1371 Z= -0.0000 Tot= 2.0330 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.1928 YY= -41.9242 ZZ= -34.5279 XY= 2.5518 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6445 YY= -1.3759 ZZ= 6.0204 XY= 2.5518 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9211 YYY= 0.8401 ZZZ= -0.0000 XYY= -0.7050 XXY= -0.4960 XXZ= 0.0000 XZZ= 1.7767 YZZ= -0.4738 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.8314 YYYY= -127.0076 ZZZZ= -646.9337 XXXY= 26.6257 XXXZ= 0.0000 YYYX= 30.2976 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -49.3864 XXZZ= -137.6823 YYZZ= -133.7176 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 7.0896 N-N= 3.392868454113D+02 E-N=-1.574316433302D+03 KE= 3.795019011279D+02 Symmetry A' KE= 2.250331272055D+02 Symmetry A" KE= 1.544687739224D+02 B after Tr= 0.058657 0.037673 -0.044442 Rot= 0.999983 0.003533 0.000000 0.004663 Ang= 0.67 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 O,1,B4,2,A3,3,D2,0 C,3,B5,4,A4,5,D3,0 H,6,B6,3,A5,4,D4,0 H,6,B7,3,A6,4,D5,0 H,6,B8,3,A7,4,D6,0 H,3,B9,4,A8,5,D7,0 C,1,B10,2,A9,3,D8,0 H,11,B11,1,A10,2,D9,0 H,11,B12,1,A11,2,D10,0 H,11,B13,1,A12,2,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.4075417 B2=1.4075417 B3=1.43409075 B4=1.43409075 B5=1.5110948 B6=1.09387694 B7=1.0943062 B8=1.09276195 B9=1.10369071 B10=1.5110948 B11=1.09387694 B12=1.09276195 B13=1.0943062 B14=1.10369071 A1=102.99898931 A2=104.98920556 A3=104.98920556 A4=109.29245259 A5=110.02388037 A6=109.77773775 A7=109.51997201 A8=108.87917724 A9=111.48608238 A10=110.02388037 A11=109.51997201 A12=109.77773775 A13=109.66938493 D1=-40.47104775 D2=40.47104775 D3=144.40071216 D4=59.3786457 D5=178.89998774 D6=-60.78108315 D7=-92.67499556 D8=158.69797165 D9=-174.99093948 D10=-54.83121063 D11=65.48771848 D12=-76.36465471 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C4H8O3\BESSELMAN\23-Jul-202 0\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H8O3 cis ozonide of trans 2-butene\\0,1\C,-0.0227756984,-0.032943071,0.04810159\O,-0.05 10961874,-0.1362542599,1.4515610286\C,1.3076570497,-0.0329430713,1.804 1090205\O,2.00681701,-0.8013514741,0.8155038629\O,1.1181498132,-0.8013 514739,-0.3574274281\C,1.5709674244,-0.6204426873,3.171193268\H,2.6439 560114,-0.608635399,3.3836146191\H,1.056650475,-0.0280529575,3.9341208 859\H,1.2080309573,-1.6507148452,3.2019354872\H,1.6310142623,1.0198855 835,1.7325191509\C,-1.2675883909,-0.6204426866,-0.5753509378\H,-1.1817 052791,-0.6086353981,-1.6657872859\H,-1.3954032632,-1.6507148446,-0.23 42771606\H,-2.1412343737,-0.0280529568,-0.2866934049\H,0.1336514345,1. 0198855838,-0.2438154332\\Version=ES64L-G16RevC.01\State=1-A'\HF=-382. 8127748\RMSD=8.727e-09\RMSF=2.096e-05\Dipole=-0.4702017,0.5401223,0.35 62467\Quadrupole=-0.9573262,-0.3998031,1.3571292,1.0382594,4.1165599,- 0.7866335\PG=CS [SG(O1),X(C4H8O2)]\\@ The archive entry for this job was punched. THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS. IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE OF TRUE ART AND TRUE SCIENCE. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 3 minutes 56.6 seconds. Elapsed time: 0 days 0 hours 3 minutes 56.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 23 08:16:06 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/508364/Gau-4105.chk" ------------------------------------ C4H8O3 cis ozonide of trans 2-butene ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0227756984,-0.032943071,0.04810159 O,0,-0.0510961874,-0.1362542599,1.4515610286 C,0,1.3076570497,-0.0329430713,1.8041090205 O,0,2.00681701,-0.8013514741,0.8155038629 O,0,1.1181498132,-0.8013514739,-0.3574274281 C,0,1.5709674244,-0.6204426873,3.171193268 H,0,2.6439560114,-0.608635399,3.3836146191 H,0,1.056650475,-0.0280529575,3.9341208859 H,0,1.2080309573,-1.6507148452,3.2019354872 H,0,1.6310142623,1.0198855835,1.7325191509 C,0,-1.2675883909,-0.6204426866,-0.5753509378 H,0,-1.1817052791,-0.6086353981,-1.6657872859 H,0,-1.3954032632,-1.6507148446,-0.2342771606 H,0,-2.1412343737,-0.0280529568,-0.2866934049 H,0,0.1336514345,1.0198855838,-0.2438154332 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4341 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.5111 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.1037 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4075 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4341 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.5111 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.1037 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4716 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0939 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0943 calculate D2E/DX2 analytically ! ! R12 R(6,9) 1.0928 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0939 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0928 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0943 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 104.9892 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 111.4861 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 109.6694 calculate D2E/DX2 analytically ! ! A4 A(5,1,11) 109.2925 calculate D2E/DX2 analytically ! ! A5 A(5,1,15) 108.8792 calculate D2E/DX2 analytically ! ! A6 A(11,1,15) 112.2411 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 102.999 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 104.9892 calculate D2E/DX2 analytically ! ! A9 A(2,3,6) 111.4861 calculate D2E/DX2 analytically ! ! A10 A(2,3,10) 109.6694 calculate D2E/DX2 analytically ! ! A11 A(4,3,6) 109.2925 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 108.8792 calculate D2E/DX2 analytically ! ! A13 A(6,3,10) 112.2411 calculate D2E/DX2 analytically ! ! A14 A(3,4,5) 104.7765 calculate D2E/DX2 analytically ! ! A15 A(1,5,4) 104.7765 calculate D2E/DX2 analytically ! ! A16 A(3,6,7) 110.0239 calculate D2E/DX2 analytically ! ! A17 A(3,6,8) 109.7777 calculate D2E/DX2 analytically ! ! A18 A(3,6,9) 109.52 calculate D2E/DX2 analytically ! ! A19 A(7,6,8) 108.6502 calculate D2E/DX2 analytically ! ! A20 A(7,6,9) 109.2991 calculate D2E/DX2 analytically ! ! A21 A(8,6,9) 109.5525 calculate D2E/DX2 analytically ! ! A22 A(1,11,12) 110.0239 calculate D2E/DX2 analytically ! ! A23 A(1,11,13) 109.52 calculate D2E/DX2 analytically ! ! A24 A(1,11,14) 109.7777 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 109.2991 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 108.6502 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 109.5525 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 40.471 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,3) 158.698 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -76.3647 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,4) -24.7006 calculate D2E/DX2 analytically ! ! D5 D(11,1,5,4) -144.4007 calculate D2E/DX2 analytically ! ! D6 D(15,1,5,4) 92.675 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -174.9909 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) -54.8312 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) 65.4877 calculate D2E/DX2 analytically ! ! D10 D(5,1,11,12) -59.3786 calculate D2E/DX2 analytically ! ! D11 D(5,1,11,13) 60.7811 calculate D2E/DX2 analytically ! ! D12 D(5,1,11,14) -178.9 calculate D2E/DX2 analytically ! ! D13 D(15,1,11,12) 61.5203 calculate D2E/DX2 analytically ! ! D14 D(15,1,11,13) -178.3199 calculate D2E/DX2 analytically ! ! D15 D(15,1,11,14) -58.001 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -40.471 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,6) -158.698 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,10) 76.3647 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 24.7006 calculate D2E/DX2 analytically ! ! D20 D(6,3,4,5) 144.4007 calculate D2E/DX2 analytically ! ! D21 D(10,3,4,5) -92.675 calculate D2E/DX2 analytically ! ! D22 D(2,3,6,7) 174.9909 calculate D2E/DX2 analytically ! ! D23 D(2,3,6,8) -65.4877 calculate D2E/DX2 analytically ! ! D24 D(2,3,6,9) 54.8312 calculate D2E/DX2 analytically ! ! D25 D(4,3,6,7) 59.3786 calculate D2E/DX2 analytically ! ! D26 D(4,3,6,8) 178.9 calculate D2E/DX2 analytically ! ! D27 D(4,3,6,9) -60.7811 calculate D2E/DX2 analytically ! ! D28 D(10,3,6,7) -61.5203 calculate D2E/DX2 analytically ! ! D29 D(10,3,6,8) 58.001 calculate D2E/DX2 analytically ! ! D30 D(10,3,6,9) 178.3199 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,1) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022776 -0.032943 0.048102 2 8 0 -0.051096 -0.136254 1.451561 3 6 0 1.307657 -0.032943 1.804109 4 8 0 2.006817 -0.801351 0.815504 5 8 0 1.118150 -0.801351 -0.357427 6 6 0 1.570967 -0.620443 3.171193 7 1 0 2.643956 -0.608635 3.383615 8 1 0 1.056650 -0.028053 3.934121 9 1 0 1.208031 -1.650715 3.201935 10 1 0 1.631014 1.019886 1.732519 11 6 0 -1.267588 -0.620443 -0.575351 12 1 0 -1.181705 -0.608635 -1.665787 13 1 0 -1.395403 -1.650715 -0.234277 14 1 0 -2.141234 -0.028053 -0.286693 15 1 0 0.133651 1.019886 -0.243815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407542 0.000000 3 C 2.203092 1.407542 0.000000 4 O 2.301870 2.254314 1.434091 0.000000 5 O 1.434091 2.254314 2.301870 1.471563 0.000000 6 C 3.555119 2.413020 1.511095 2.402492 3.562153 7 H 4.309121 3.349520 2.147546 2.652975 4.044826 8 H 4.033154 2.720646 2.144756 3.350609 4.361096 9 H 3.752165 2.634920 2.140334 2.656037 3.660405 10 H 2.584711 2.060362 1.103691 2.073415 2.819186 11 C 1.511095 2.413020 3.555119 3.562153 2.402492 12 H 2.147546 3.349520 4.309121 4.044826 2.652975 13 H 2.140334 2.634920 3.752165 3.660405 2.656037 14 H 2.144756 2.720646 4.033154 4.361096 3.350609 15 H 1.103691 2.060362 2.584711 2.819186 2.073415 6 7 8 9 10 6 C 0.000000 7 H 1.093877 0.000000 8 H 1.094306 1.777547 0.000000 9 H 1.092762 1.783485 1.786629 0.000000 10 H 2.182674 2.530662 2.505019 3.077370 0.000000 11 C 4.700425 5.565405 5.107675 4.632283 4.052017 12 H 5.565405 6.334994 6.058571 5.521910 4.702335 13 H 4.632283 5.521910 5.101092 4.311082 4.489944 14 H 5.107675 6.058571 5.295445 5.101092 4.405140 15 H 4.052017 4.702335 4.405140 4.489944 2.479515 11 12 13 14 15 11 C 0.000000 12 H 1.093877 0.000000 13 H 1.092762 1.783485 0.000000 14 H 1.094306 1.777547 1.786629 0.000000 15 H 2.182674 2.530662 3.077370 2.505019 0.000000 Stoichiometry C4H8O3 Framework group CS[SG(O),X(C4H8O2)] Deg. of freedom 20 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 0.291469 0.275061 1.101546 2 8 0 0.817405 -0.425769 -0.000000 3 6 0 0.291469 0.275061 -1.101546 4 8 0 -1.061316 0.579698 -0.735781 5 8 0 -1.061316 0.579698 0.735781 6 6 0 0.291469 -0.575962 -2.350212 7 1 0 -0.201843 -0.041869 -3.167497 8 1 0 1.321115 -0.796921 -2.647723 9 1 0 -0.241390 -1.509928 -2.155541 10 1 0 0.845397 1.219621 -1.239757 11 6 0 0.291469 -0.575962 2.350212 12 1 0 -0.201843 -0.041869 3.167497 13 1 0 -0.241390 -1.509928 2.155541 14 1 0 1.321115 -0.796921 2.647723 15 1 0 0.845397 1.219621 1.239757 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7363968 2.0987511 1.6905527 Standard basis: 6-31G(d) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A' symmetry. There are 57 symmetry adapted cartesian basis functions of A" symmetry. There are 64 symmetry adapted basis functions of A' symmetry. There are 57 symmetry adapted basis functions of A" symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 339.2868454113 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 121 RedAO= T EigKep= 3.06D-03 NBF= 64 57 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 64 57 Initial guess from the checkpoint file: "/scratch/webmo-13362/508364/Gau-4105.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=40885950. 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) = -382.812774760 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 121 NOA= 28 NOB= 28 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 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=40892235. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 9.64D-15 3.70D-09 XBig12= 3.93D+01 2.36D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 9.64D-15 3.70D-09 XBig12= 1.13D+01 8.30D-01. 27 vectors produced by pass 2 Test12= 9.64D-15 3.70D-09 XBig12= 2.33D-01 9.21D-02. 27 vectors produced by pass 3 Test12= 9.64D-15 3.70D-09 XBig12= 2.93D-03 8.26D-03. 27 vectors produced by pass 4 Test12= 9.64D-15 3.70D-09 XBig12= 8.72D-06 4.30D-04. 23 vectors produced by pass 5 Test12= 9.64D-15 3.70D-09 XBig12= 1.83D-08 2.61D-05. 8 vectors produced by pass 6 Test12= 9.64D-15 3.70D-09 XBig12= 2.48D-11 6.40D-07. 3 vectors produced by pass 7 Test12= 9.64D-15 3.70D-09 XBig12= 2.17D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 2.70D-15 Solved reduced A of dimension 169 with 27 vectors. Isotropic polarizability for W= 0.000000 52.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20215 -19.20208 -19.17596 -10.29722 -10.29721 Alpha occ. eigenvalues -- -10.19248 -10.19248 -1.14925 -1.03477 -0.93372 Alpha occ. eigenvalues -- -0.75385 -0.75019 -0.62800 -0.62236 -0.54409 Alpha occ. eigenvalues -- -0.50499 -0.49086 -0.43886 -0.43423 -0.40970 Alpha occ. eigenvalues -- -0.40177 -0.39267 -0.38786 -0.37898 -0.36184 Alpha occ. eigenvalues -- -0.34023 -0.28949 -0.23804 Alpha virt. eigenvalues -- 0.00614 0.09802 0.11814 0.11904 0.12604 Alpha virt. eigenvalues -- 0.15362 0.15404 0.16134 0.17979 0.17981 Alpha virt. eigenvalues -- 0.19850 0.21326 0.25058 0.25333 0.26190 Alpha virt. eigenvalues -- 0.50759 0.52485 0.53112 0.54939 0.55448 Alpha virt. eigenvalues -- 0.57719 0.58114 0.58929 0.64108 0.65914 Alpha virt. eigenvalues -- 0.67192 0.76755 0.80546 0.83537 0.85606 Alpha virt. eigenvalues -- 0.86382 0.88260 0.88320 0.88910 0.88940 Alpha virt. eigenvalues -- 0.92405 0.95067 0.96007 0.97800 1.01928 Alpha virt. eigenvalues -- 1.07044 1.09609 1.11195 1.16140 1.22828 Alpha virt. eigenvalues -- 1.24026 1.29780 1.30480 1.35584 1.42389 Alpha virt. eigenvalues -- 1.47728 1.50643 1.60947 1.65962 1.72887 Alpha virt. eigenvalues -- 1.74428 1.80144 1.81887 1.86770 1.87587 Alpha virt. eigenvalues -- 1.91548 1.92302 1.96075 1.99402 2.00689 Alpha virt. eigenvalues -- 2.05821 2.11832 2.11960 2.18724 2.18957 Alpha virt. eigenvalues -- 2.20723 2.25198 2.34054 2.35986 2.38627 Alpha virt. eigenvalues -- 2.44896 2.49242 2.55799 2.58330 2.61392 Alpha virt. eigenvalues -- 2.74022 2.79331 2.85566 2.87055 2.99987 Alpha virt. eigenvalues -- 3.15230 3.61843 3.98520 4.08792 4.21860 Alpha virt. eigenvalues -- 4.28213 4.43604 4.47708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.621438 0.243401 -0.050147 -0.026037 0.174448 0.006602 2 O 0.243401 8.261441 0.243401 -0.049249 -0.049249 -0.031119 3 C -0.050147 0.243401 4.621438 0.174448 -0.026037 0.359119 4 O -0.026037 -0.049249 0.174448 8.221291 0.062261 -0.035006 5 O 0.174448 -0.049249 -0.026037 0.062261 8.221291 0.003368 6 C 0.006602 -0.031119 0.359119 -0.035006 0.003368 5.167500 7 H -0.000161 0.002997 -0.022705 -0.001596 -0.000008 0.362604 8 H -0.000219 -0.001808 -0.019485 0.003106 -0.000091 0.355239 9 H 0.000166 0.000165 -0.021111 0.000602 -0.000159 0.356352 10 H -0.003664 -0.055858 0.370540 -0.056781 -0.001922 -0.071365 11 C 0.359119 -0.031119 0.006602 0.003368 -0.035006 -0.000213 12 H -0.022705 0.002997 -0.000161 -0.000008 -0.001596 0.000002 13 H -0.021111 0.000165 0.000166 -0.000159 0.000602 -0.000033 14 H -0.019485 -0.001808 -0.000219 -0.000091 0.003106 0.000004 15 H 0.370540 -0.055858 -0.003664 -0.001922 -0.056781 -0.000305 7 8 9 10 11 12 1 C -0.000161 -0.000219 0.000166 -0.003664 0.359119 -0.022705 2 O 0.002997 -0.001808 0.000165 -0.055858 -0.031119 0.002997 3 C -0.022705 -0.019485 -0.021111 0.370540 0.006602 -0.000161 4 O -0.001596 0.003106 0.000602 -0.056781 0.003368 -0.000008 5 O -0.000008 -0.000091 -0.000159 -0.001922 -0.035006 -0.001596 6 C 0.362604 0.355239 0.356352 -0.071365 -0.000213 0.000002 7 H 0.542260 -0.028055 -0.023981 -0.000463 0.000002 -0.000000 8 H -0.028055 0.547578 -0.023095 0.001014 0.000004 0.000000 9 H -0.023981 -0.023095 0.526890 0.006145 -0.000033 0.000001 10 H -0.000463 0.001014 0.006145 0.679144 -0.000305 0.000032 11 C 0.000002 0.000004 -0.000033 -0.000305 5.167500 0.362604 12 H -0.000000 0.000000 0.000001 0.000032 0.362604 0.542260 13 H 0.000001 -0.000001 0.000024 0.000043 0.356352 -0.023981 14 H 0.000000 0.000001 -0.000001 -0.000032 0.355239 -0.028055 15 H 0.000032 -0.000032 0.000043 0.007972 -0.071365 -0.000463 13 14 15 1 C -0.021111 -0.019485 0.370540 2 O 0.000165 -0.001808 -0.055858 3 C 0.000166 -0.000219 -0.003664 4 O -0.000159 -0.000091 -0.001922 5 O 0.000602 0.003106 -0.056781 6 C -0.000033 0.000004 -0.000305 7 H 0.000001 0.000000 0.000032 8 H -0.000001 0.000001 -0.000032 9 H 0.000024 -0.000001 0.000043 10 H 0.000043 -0.000032 0.007972 11 C 0.356352 0.355239 -0.071365 12 H -0.023981 -0.028055 -0.000463 13 H 0.526890 -0.023095 0.006145 14 H -0.023095 0.547578 0.001014 15 H 0.006145 0.001014 0.679144 Mulliken charges: 1 1 C 0.367816 2 O -0.478496 3 C 0.367816 4 O -0.294228 5 O -0.294228 6 C -0.472747 7 H 0.169074 8 H 0.165843 9 H 0.177990 10 H 0.125500 11 C -0.472747 12 H 0.169074 13 H 0.177990 14 H 0.165843 15 H 0.125500 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.493316 2 O -0.478496 3 C 0.493316 4 O -0.294228 5 O -0.294228 6 C 0.040160 11 C 0.040160 APT charges: 1 1 C 0.799560 2 O -0.713391 3 C 0.799560 4 O -0.359109 5 O -0.359109 6 C 0.011026 7 H 0.010377 8 H 0.000334 9 H 0.012476 10 H -0.117969 11 C 0.011026 12 H 0.010377 13 H 0.012476 14 H 0.000334 15 H -0.117969 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.681591 2 O -0.713391 3 C 0.681591 4 O -0.359109 5 O -0.359109 6 C 0.034213 11 C 0.034213 Electronic spatial extent (au): = 758.2543 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0283 Y= -0.1371 Z= -0.0000 Tot= 2.0330 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.1928 YY= -41.9242 ZZ= -34.5279 XY= 2.5518 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6445 YY= -1.3759 ZZ= 6.0204 XY= 2.5518 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9211 YYY= 0.8401 ZZZ= 0.0000 XYY= -0.7050 XXY= -0.4960 XXZ= 0.0000 XZZ= 1.7767 YZZ= -0.4738 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.8314 YYYY= -127.0076 ZZZZ= -646.9336 XXXY= 26.6257 XXXZ= 0.0000 YYYX= 30.2976 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -49.3864 XXZZ= -137.6823 YYZZ= -133.7176 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 7.0896 N-N= 3.392868454113D+02 E-N=-1.574316435626D+03 KE= 3.795019007139D+02 Symmetry A' KE= 2.250331269807D+02 Symmetry A" KE= 1.544687737333D+02 Exact polarizability: 45.343 -0.077 44.463 -0.000 0.000 68.200 Approx polarizability: 68.237 -2.097 62.067 -0.000 -0.000 85.059 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 --- -68.9671 -0.0017 0.0006 0.0008 2.7689 3.7081 Low frequencies --- 4.8603 143.2033 216.5893 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.5587308 4.3799961 16.2617790 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 -- -68.9651 143.2033 216.5892 Red. masses -- 6.8002 2.9483 1.1413 Frc consts -- 0.0191 0.0356 0.0315 IR Inten -- 1.8274 2.1579 1.0888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 -0.02 0.00 0.05 0.04 -0.02 0.01 0.00 2 8 0.00 0.00 0.01 0.11 0.20 -0.00 -0.02 0.03 0.00 3 6 0.10 0.01 -0.02 0.00 0.05 -0.04 -0.02 0.01 -0.00 4 8 0.13 0.39 -0.02 0.01 0.04 0.00 -0.03 0.00 -0.00 5 8 -0.13 -0.39 -0.02 0.01 0.04 -0.00 -0.03 0.00 0.00 6 6 -0.09 -0.09 0.04 -0.06 -0.18 0.11 0.05 -0.03 0.03 7 1 -0.02 -0.07 0.02 -0.18 -0.37 0.06 0.42 0.07 -0.13 8 1 -0.14 -0.30 0.02 -0.08 -0.17 0.05 0.07 -0.32 0.32 9 1 -0.26 0.02 0.13 0.02 -0.17 0.36 -0.25 0.12 -0.07 10 1 0.27 -0.11 -0.13 -0.05 0.05 -0.22 -0.03 0.02 -0.01 11 6 0.09 0.09 0.04 -0.06 -0.18 -0.11 0.05 -0.03 -0.03 12 1 0.02 0.07 0.02 -0.18 -0.37 -0.06 0.42 0.07 0.13 13 1 0.26 -0.02 0.13 0.02 -0.17 -0.36 -0.25 0.12 0.07 14 1 0.14 0.30 0.02 -0.08 -0.17 -0.05 0.07 -0.32 -0.32 15 1 -0.27 0.11 -0.13 -0.05 0.05 0.22 -0.03 0.02 0.01 4 5 6 A" A' A" Frequencies -- 221.4110 284.3318 365.7608 Red. masses -- 1.0323 2.5644 2.9654 Frc consts -- 0.0298 0.1221 0.2337 IR Inten -- 0.0468 5.0151 0.0233 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 0.05 0.00 0.01 -0.12 0.05 0.06 2 8 -0.00 -0.00 -0.01 0.16 0.07 -0.00 0.00 -0.00 0.14 3 6 -0.01 0.00 -0.00 0.05 0.00 -0.01 0.12 -0.05 0.06 4 8 -0.01 -0.02 0.01 0.05 -0.10 0.01 0.09 -0.09 -0.10 5 8 0.01 0.02 0.01 0.05 -0.10 -0.01 -0.09 0.09 -0.10 6 6 -0.01 0.00 -0.00 -0.16 0.06 -0.05 -0.12 0.06 -0.01 7 1 0.36 0.15 -0.12 -0.04 0.27 0.01 -0.20 0.28 0.17 8 1 -0.00 -0.32 0.25 -0.24 -0.22 -0.11 -0.23 -0.09 -0.27 9 1 -0.34 0.17 -0.13 -0.44 0.21 -0.11 -0.28 0.14 -0.05 10 1 -0.02 0.00 -0.00 -0.00 0.03 -0.06 0.16 -0.07 0.08 11 6 0.01 -0.00 -0.00 -0.16 0.06 0.05 0.12 -0.06 -0.01 12 1 -0.36 -0.15 -0.12 -0.04 0.27 -0.01 0.20 -0.28 0.17 13 1 0.34 -0.17 -0.13 -0.44 0.21 0.11 0.28 -0.14 -0.05 14 1 0.00 0.32 0.25 -0.24 -0.22 0.11 0.23 0.09 -0.27 15 1 0.02 -0.00 -0.00 -0.00 0.03 0.06 -0.16 0.07 0.08 7 8 9 A" A' A" Frequencies -- 487.4072 501.5404 698.3201 Red. masses -- 2.7291 3.1538 6.2481 Frc consts -- 0.3820 0.4674 1.7952 IR Inten -- 4.7079 4.1507 1.8574 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.19 0.02 0.05 0.07 -0.12 -0.23 -0.09 -0.08 2 8 0.00 0.00 0.10 -0.04 -0.12 -0.00 0.00 -0.00 -0.14 3 6 -0.02 -0.19 0.02 0.05 0.07 0.12 0.23 0.09 -0.08 4 8 0.00 0.04 0.09 0.01 -0.07 0.02 0.17 -0.11 0.25 5 8 -0.00 -0.04 0.09 0.01 -0.07 -0.02 -0.17 0.11 0.25 6 6 0.04 -0.03 -0.14 -0.03 0.08 0.23 0.04 -0.06 -0.13 7 1 0.09 0.20 -0.02 -0.09 -0.01 0.21 -0.03 -0.23 -0.19 8 1 0.07 0.14 -0.15 -0.07 -0.05 0.17 -0.02 -0.26 -0.21 9 1 0.08 -0.13 -0.50 -0.08 0.16 0.44 -0.02 0.04 0.19 10 1 0.01 -0.21 -0.09 0.06 0.09 0.29 0.20 0.11 -0.11 11 6 -0.04 0.03 -0.14 -0.03 0.08 -0.23 -0.04 0.06 -0.13 12 1 -0.09 -0.20 -0.02 -0.09 -0.01 -0.21 0.03 0.23 -0.19 13 1 -0.08 0.13 -0.50 -0.08 0.16 -0.44 0.02 -0.04 0.19 14 1 -0.07 -0.14 -0.15 -0.07 -0.05 -0.17 0.02 0.26 -0.21 15 1 -0.01 0.21 -0.09 0.06 0.09 -0.29 -0.20 -0.11 -0.11 10 11 12 A' A' A' Frequencies -- 700.0795 842.7781 888.7854 Red. masses -- 5.1486 3.4256 1.9960 Frc consts -- 1.4867 1.4336 0.9290 IR Inten -- 5.4130 14.9215 22.7995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.17 -0.12 -0.12 -0.03 -0.01 0.07 -0.08 -0.03 2 8 0.34 -0.06 0.00 -0.11 0.09 0.00 -0.11 0.13 -0.00 3 6 -0.08 -0.17 0.12 -0.12 -0.03 0.01 0.07 -0.08 0.03 4 8 -0.11 0.12 0.08 0.17 -0.05 0.14 -0.02 0.00 -0.05 5 8 -0.11 0.12 -0.08 0.17 -0.05 -0.14 -0.02 0.00 0.05 6 6 -0.01 0.03 0.11 -0.06 0.01 0.06 0.05 -0.03 0.08 7 1 0.09 0.23 0.18 0.13 0.10 0.01 -0.04 0.39 0.40 8 1 0.07 0.26 0.20 0.09 0.33 0.33 -0.05 0.00 -0.26 9 1 0.08 -0.10 -0.27 0.11 -0.14 -0.26 -0.11 -0.00 -0.22 10 1 -0.14 -0.15 0.05 -0.04 -0.09 -0.23 0.04 -0.08 -0.12 11 6 -0.01 0.03 -0.11 -0.06 0.01 -0.06 0.05 -0.03 -0.08 12 1 0.09 0.23 -0.18 0.13 0.10 -0.01 -0.04 0.39 -0.40 13 1 0.08 -0.10 0.27 0.11 -0.14 0.26 -0.11 -0.00 0.22 14 1 0.07 0.26 -0.20 0.09 0.33 -0.33 -0.05 0.00 0.26 15 1 -0.14 -0.15 -0.05 -0.04 -0.09 0.23 0.04 -0.08 0.12 13 14 15 A" A" A' Frequencies -- 893.8044 931.4372 938.6190 Red. masses -- 2.5943 2.9871 5.4643 Frc consts -- 1.2211 1.5269 2.8364 IR Inten -- 6.2960 14.1593 10.4891 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 -0.01 0.10 -0.12 0.02 0.10 0.01 -0.02 2 8 0.00 -0.00 -0.04 -0.00 0.00 0.24 -0.07 0.02 0.00 3 6 -0.11 -0.00 -0.01 -0.10 0.12 0.02 0.10 0.01 0.02 4 8 0.19 -0.04 -0.00 0.03 0.01 -0.02 -0.08 0.02 0.35 5 8 -0.19 0.04 -0.00 -0.03 -0.01 -0.02 -0.08 0.02 -0.35 6 6 -0.08 0.02 0.05 -0.03 -0.02 -0.15 0.08 -0.04 -0.07 7 1 0.14 -0.01 -0.09 -0.01 -0.39 -0.41 -0.10 -0.02 0.05 8 1 0.10 0.34 0.41 0.01 -0.12 0.04 -0.07 -0.32 -0.39 9 1 0.13 -0.14 -0.17 0.05 -0.01 0.12 -0.10 0.10 0.11 10 1 0.08 -0.12 -0.19 0.03 0.07 0.26 -0.08 0.12 0.13 11 6 0.08 -0.02 0.05 0.03 0.02 -0.15 0.08 -0.04 0.07 12 1 -0.14 0.01 -0.09 0.01 0.39 -0.41 -0.10 -0.02 -0.05 13 1 -0.13 0.14 -0.17 -0.05 0.01 0.12 -0.10 0.10 -0.11 14 1 -0.10 -0.34 0.41 -0.01 0.12 0.04 -0.07 -0.32 0.39 15 1 -0.08 0.12 -0.19 -0.03 -0.07 0.26 -0.08 0.12 -0.13 16 17 18 A" A" A' Frequencies -- 1107.3619 1135.7684 1138.5358 Red. masses -- 1.9729 2.8925 2.4714 Frc consts -- 1.4254 2.1983 1.8875 IR Inten -- 5.4211 118.0592 47.3655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.10 -0.02 -0.07 -0.13 -0.17 0.14 0.02 0.15 2 8 -0.00 0.00 0.01 0.00 0.00 0.18 -0.01 -0.07 0.00 3 6 0.11 -0.10 -0.02 0.07 0.13 -0.17 0.14 0.02 -0.15 4 8 -0.07 0.00 0.00 -0.07 -0.01 0.02 -0.09 -0.01 0.04 5 8 0.07 -0.00 0.00 0.07 0.01 0.02 -0.09 -0.01 -0.04 6 6 -0.08 0.09 -0.01 -0.03 -0.04 0.06 -0.06 0.03 0.05 7 1 0.08 -0.25 -0.31 0.12 0.20 0.11 0.13 0.05 -0.04 8 1 0.05 0.11 0.40 0.03 0.25 0.04 0.05 0.24 0.26 9 1 0.18 -0.00 0.23 0.01 -0.11 -0.25 0.10 -0.07 -0.03 10 1 0.15 -0.12 0.01 0.21 -0.01 -0.42 0.25 -0.09 -0.45 11 6 0.08 -0.09 -0.01 0.03 0.04 0.06 -0.06 0.03 -0.05 12 1 -0.08 0.25 -0.31 -0.12 -0.20 0.11 0.13 0.05 0.04 13 1 -0.18 0.00 0.23 -0.01 0.11 -0.25 0.10 -0.07 0.03 14 1 -0.05 -0.11 0.40 -0.03 -0.25 0.04 0.05 0.24 -0.26 15 1 -0.15 0.12 0.01 -0.21 0.01 -0.42 0.25 -0.09 0.45 19 20 21 A" A' A' Frequencies -- 1162.0235 1176.1293 1202.5146 Red. masses -- 2.4249 2.1536 2.4654 Frc consts -- 1.9292 1.7552 2.1005 IR Inten -- 26.1964 13.5417 51.0125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.09 0.15 -0.10 -0.08 0.14 0.07 -0.17 -0.05 2 8 0.00 -0.00 -0.08 0.02 -0.03 0.00 -0.05 0.15 -0.00 3 6 0.09 0.09 0.15 -0.10 -0.08 -0.14 0.07 -0.17 0.05 4 8 -0.04 0.00 -0.03 0.03 0.01 0.00 -0.02 0.00 -0.00 5 8 0.04 -0.00 -0.03 0.03 0.01 -0.00 -0.02 0.00 0.00 6 6 -0.08 -0.10 -0.03 0.09 0.09 0.03 -0.03 0.10 -0.05 7 1 0.16 0.02 -0.10 -0.15 0.02 0.14 -0.03 -0.25 -0.26 8 1 0.02 0.18 0.09 -0.02 -0.17 -0.11 0.02 -0.07 0.26 9 1 0.11 -0.29 -0.44 -0.11 0.27 0.38 0.13 0.07 0.33 10 1 0.02 0.15 0.21 -0.19 -0.06 -0.30 0.18 -0.22 0.14 11 6 0.08 0.10 -0.03 0.09 0.09 -0.03 -0.03 0.10 0.05 12 1 -0.16 -0.02 -0.10 -0.15 0.02 -0.14 -0.03 -0.25 0.26 13 1 -0.11 0.29 -0.44 -0.11 0.27 -0.38 0.13 0.07 -0.33 14 1 -0.02 -0.18 0.09 -0.02 -0.17 0.11 0.02 -0.07 -0.26 15 1 -0.02 -0.15 0.21 -0.19 -0.06 0.30 0.18 -0.22 -0.14 22 23 24 A" A' A" Frequencies -- 1345.5010 1395.4779 1410.9560 Red. masses -- 1.1090 1.2221 1.2537 Frc consts -- 1.1829 1.4022 1.4705 IR Inten -- 0.3758 27.0237 35.0719 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.00 -0.07 0.04 -0.02 -0.01 0.02 -0.08 2 8 -0.00 0.00 -0.04 0.03 0.01 0.00 0.00 0.00 0.01 3 6 -0.04 0.02 -0.00 -0.07 0.04 0.02 0.01 -0.02 -0.08 4 8 -0.02 -0.01 0.01 -0.01 -0.02 0.01 0.01 0.01 0.01 5 8 0.02 0.01 0.01 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 6 6 0.02 -0.01 0.01 0.04 0.00 0.01 -0.02 -0.05 -0.02 7 1 -0.03 -0.00 0.04 -0.07 -0.07 0.01 0.02 0.24 0.15 8 1 0.00 -0.00 -0.05 -0.01 -0.04 -0.11 0.09 0.21 0.17 9 1 -0.05 0.02 -0.03 -0.08 0.05 -0.05 -0.06 0.02 0.17 10 1 0.58 -0.31 0.22 0.58 -0.34 -0.05 -0.10 0.12 0.51 11 6 -0.02 0.01 0.01 0.04 0.00 -0.01 0.02 0.05 -0.02 12 1 0.03 0.00 0.04 -0.07 -0.07 -0.01 -0.02 -0.24 0.15 13 1 0.05 -0.02 -0.03 -0.08 0.05 0.05 0.06 -0.02 0.17 14 1 -0.00 0.00 -0.05 -0.01 -0.04 0.11 -0.09 -0.21 0.17 15 1 -0.58 0.31 0.22 0.58 -0.34 0.05 0.10 -0.12 0.51 25 26 27 A' A" A' Frequencies -- 1427.9924 1443.9685 1477.7733 Red. masses -- 1.2376 1.4165 1.5375 Frc consts -- 1.4869 1.7402 1.9782 IR Inten -- 3.5410 69.6184 5.1623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 -0.00 0.03 -0.08 -0.01 -0.03 0.13 2 8 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.03 -0.00 3 6 -0.01 0.01 -0.03 0.00 -0.03 -0.08 -0.01 -0.03 -0.13 4 8 -0.00 -0.00 0.01 0.02 0.00 0.01 0.01 0.00 0.01 5 8 -0.00 -0.00 -0.01 -0.02 -0.00 0.01 0.01 0.00 -0.01 6 6 0.00 -0.07 -0.07 -0.01 0.04 0.10 -0.01 0.00 0.07 7 1 -0.06 0.31 0.22 0.13 -0.25 -0.18 0.19 -0.10 -0.12 8 1 0.15 0.24 0.26 -0.15 -0.10 -0.28 -0.07 0.14 -0.23 9 1 -0.11 0.09 0.32 0.06 -0.09 -0.33 -0.06 0.00 -0.11 10 1 0.11 -0.02 0.24 -0.08 0.07 0.35 0.07 0.01 0.56 11 6 0.00 -0.07 0.07 0.01 -0.04 0.10 -0.01 0.00 -0.07 12 1 -0.06 0.31 -0.22 -0.13 0.25 -0.18 0.19 -0.10 0.12 13 1 -0.11 0.09 -0.32 -0.06 0.09 -0.33 -0.06 0.00 0.11 14 1 0.15 0.24 -0.26 0.15 0.10 -0.28 -0.07 0.14 0.23 15 1 0.11 -0.02 -0.24 0.08 -0.07 0.35 0.07 0.01 -0.56 28 29 30 A" A" A' Frequencies -- 1512.6090 1515.2296 1516.9449 Red. masses -- 1.0465 1.0454 1.0528 Frc consts -- 1.4108 1.4141 1.4274 IR Inten -- 0.5444 0.5067 6.9896 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.02 0.02 0.00 0.01 -0.02 0.01 -0.02 2 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 -0.01 0.02 -0.02 -0.00 0.01 -0.02 0.01 0.02 4 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 0.01 -0.03 0.02 -0.03 -0.01 0.00 -0.03 -0.01 -0.00 7 1 0.18 -0.15 -0.18 0.40 0.26 -0.08 0.39 0.27 -0.08 8 1 0.04 0.43 -0.23 -0.11 -0.05 -0.26 -0.10 -0.06 -0.25 9 1 -0.34 0.19 0.11 0.28 -0.11 0.30 0.28 -0.11 0.31 10 1 -0.02 -0.01 -0.07 0.03 -0.04 -0.03 0.04 -0.05 -0.07 11 6 -0.01 0.03 0.02 0.03 0.01 0.00 -0.03 -0.01 0.00 12 1 -0.18 0.15 -0.18 -0.40 -0.26 -0.08 0.39 0.27 0.08 13 1 0.34 -0.19 0.11 -0.28 0.11 0.30 0.28 -0.11 -0.31 14 1 -0.04 -0.43 -0.23 0.11 0.05 -0.26 -0.10 -0.06 0.25 15 1 0.02 0.01 -0.07 -0.03 0.04 -0.03 0.04 -0.05 0.07 31 32 33 A' A" A' Frequencies -- 1518.4377 2973.8162 2986.0485 Red. masses -- 1.0883 1.0833 1.0846 Frc consts -- 1.4783 5.6444 5.6979 IR Inten -- 7.6380 17.9973 146.0265 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.05 0.03 0.05 0.00 -0.03 -0.05 -0.01 2 8 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 0.01 -0.01 0.05 -0.03 -0.05 0.00 -0.03 -0.05 0.01 4 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 0.01 -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 1 0.16 -0.15 -0.18 0.01 -0.01 0.01 0.01 -0.01 0.02 8 1 0.04 0.42 -0.20 -0.02 0.00 0.00 -0.03 0.00 0.00 9 1 -0.33 0.20 0.13 -0.01 -0.02 0.01 -0.01 -0.02 0.01 10 1 -0.07 0.00 -0.18 0.35 0.60 -0.08 0.35 0.61 -0.08 11 6 0.01 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 0.16 -0.15 0.18 -0.01 0.01 0.01 0.01 -0.01 -0.02 13 1 -0.33 0.20 -0.13 0.01 0.02 0.01 -0.01 -0.02 -0.01 14 1 0.04 0.42 0.20 0.02 -0.00 0.00 -0.03 0.00 -0.00 15 1 -0.07 0.00 0.18 -0.35 -0.60 -0.08 0.35 0.61 0.08 34 35 36 A" A' A" Frequencies -- 3073.7139 3073.8463 3147.5937 Red. masses -- 1.0348 1.0348 1.1030 Frc consts -- 5.7601 5.7607 6.4382 IR Inten -- 13.0140 2.2301 1.3337 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 -0.00 0.02 0.03 -0.00 0.02 0.03 -0.06 0.02 -0.02 7 1 -0.19 0.20 -0.30 -0.19 0.20 -0.30 0.22 -0.24 0.37 8 1 0.42 -0.09 -0.12 0.42 -0.09 -0.12 0.47 -0.10 -0.14 9 1 -0.18 -0.31 0.07 -0.18 -0.31 0.07 0.02 0.05 -0.01 10 1 0.01 0.01 0.00 0.01 0.02 0.00 0.00 0.00 -0.00 11 6 0.00 -0.02 0.03 -0.00 0.02 -0.03 0.06 -0.02 -0.02 12 1 0.19 -0.20 -0.30 -0.19 0.20 0.30 -0.22 0.24 0.37 13 1 0.18 0.31 0.07 -0.18 -0.31 -0.07 -0.02 -0.05 -0.01 14 1 -0.42 0.09 -0.12 0.42 -0.09 0.12 -0.47 0.10 -0.14 15 1 -0.01 -0.01 0.00 0.01 0.02 -0.00 -0.00 -0.00 -0.00 37 38 39 A' A" A' Frequencies -- 3147.7144 3163.0829 3163.3186 Red. masses -- 1.1028 1.1042 1.1042 Frc consts -- 6.4380 6.5092 6.5101 IR Inten -- 20.7022 5.3683 20.4788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 2 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 -0.06 0.02 -0.02 -0.03 -0.05 0.03 -0.03 -0.05 0.03 7 1 0.22 -0.24 0.37 -0.14 0.14 -0.22 -0.14 0.14 -0.22 8 1 0.47 -0.10 -0.14 0.21 -0.05 -0.05 0.21 -0.05 -0.05 9 1 0.02 0.05 -0.01 0.29 0.51 -0.11 0.29 0.51 -0.11 10 1 0.00 0.00 0.00 0.02 0.03 -0.00 0.02 0.03 -0.00 11 6 -0.06 0.02 0.02 0.03 0.05 0.03 -0.03 -0.05 -0.03 12 1 0.22 -0.24 -0.37 0.14 -0.14 -0.22 -0.14 0.14 0.22 13 1 0.02 0.05 0.01 -0.29 -0.51 -0.11 0.29 0.51 0.11 14 1 0.47 -0.10 0.14 -0.21 0.05 -0.05 0.21 -0.05 0.05 15 1 0.00 0.00 -0.00 -0.02 -0.03 -0.00 0.02 0.03 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 104.04734 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 314.612337 859.911983 1067.545084 X -0.000000 0.838357 0.545122 Y 0.000000 -0.545122 0.838357 Z 1.000000 0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27530 0.10072 0.08113 Rotational constants (GHZ): 5.73640 2.09875 1.69055 1 imaginary frequencies ignored. Zero-point vibrational energy 324968.1 (Joules/Mol) 77.66924 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 206.04 311.62 318.56 409.09 526.25 (Kelvin) 701.27 721.60 1004.73 1007.26 1212.57 1278.76 1285.99 1340.13 1350.46 1593.25 1634.12 1638.10 1671.89 1692.19 1730.15 1935.88 2007.78 2030.05 2054.56 2077.55 2126.19 2176.31 2180.08 2182.55 2184.69 4278.66 4296.26 4422.39 4422.58 4528.69 4528.86 4550.97 4551.31 Zero-point correction= 0.123774 (Hartree/Particle) Thermal correction to Energy= 0.130247 Thermal correction to Enthalpy= 0.131191 Thermal correction to Gibbs Free Energy= 0.093461 Sum of electronic and zero-point Energies= -382.689001 Sum of electronic and thermal Energies= -382.682528 Sum of electronic and thermal Enthalpies= -382.681584 Sum of electronic and thermal Free Energies= -382.719314 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.731 23.760 79.411 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.836 Rotational 0.889 2.981 27.160 Vibrational 79.954 17.798 12.415 Vibration 1 0.616 1.910 2.761 Vibration 2 0.645 1.816 1.987 Vibration 3 0.648 1.808 1.948 Vibration 4 0.683 1.703 1.507 Vibration 5 0.739 1.543 1.098 Vibration 6 0.843 1.278 0.690 Vibration 7 0.857 1.247 0.654 Q Log10(Q) Ln(Q) Total Bot 0.102597D-42 -42.988867 -98.985524 Total V=0 0.877175D+14 13.943086 32.105143 Vib (Bot) 0.127844D-55 -55.893321 -128.699128 Vib (Bot) 1 0.141867D+01 0.151881 0.349719 Vib (Bot) 2 0.914562D+00 -0.038787 -0.089310 Vib (Bot) 3 0.892847D+00 -0.049223 -0.113340 Vib (Bot) 4 0.674633D+00 -0.170933 -0.393587 Vib (Bot) 5 0.499189D+00 -0.301735 -0.694771 Vib (Bot) 6 0.340948D+00 -0.467312 -1.076026 Vib (Bot) 7 0.327248D+00 -0.485123 -1.117038 Vib (V=0) 0.109303D+02 1.038632 2.391539 Vib (V=0) 1 0.200420D+01 0.301941 0.695245 Vib (V=0) 2 0.154232D+01 0.188174 0.433286 Vib (V=0) 3 0.152332D+01 0.182790 0.420890 Vib (V=0) 4 0.133972D+01 0.127014 0.292460 Vib (V=0) 5 0.120653D+01 0.081539 0.187751 Vib (V=0) 6 0.110518D+01 0.043434 0.100010 Vib (V=0) 7 0.109757D+01 0.040433 0.093100 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417158D+08 7.620300 17.546390 Rotational 0.192377D+06 5.284154 12.167213 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014803 0.000032030 0.000054782 2 8 -0.000006077 -0.000029996 0.000004604 3 6 -0.000048731 0.000032030 -0.000029076 4 8 -0.000032605 -0.000005508 -0.000035806 5 8 0.000025647 -0.000005508 0.000041078 6 6 -0.000029310 0.000014607 -0.000025508 7 1 0.000000913 -0.000003707 0.000003396 8 1 0.000018766 -0.000012583 -0.000010561 9 1 0.000002730 0.000001801 -0.000006301 10 1 0.000015071 -0.000011641 0.000000973 11 6 0.000016625 0.000014607 0.000035119 12 1 -0.000003022 -0.000003707 -0.000001798 13 1 0.000006805 0.000001801 -0.000000923 14 1 0.000015245 -0.000012583 -0.000015208 15 1 0.000003142 -0.000011641 -0.000014772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054782 RMS 0.000020961 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075761 RMS 0.000017450 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 --- -0.00111 0.00228 0.00228 0.01458 0.04457 Eigenvalues --- 0.04473 0.04561 0.04564 0.04731 0.05272 Eigenvalues --- 0.06623 0.07247 0.08721 0.10013 0.11901 Eigenvalues --- 0.12189 0.13100 0.13109 0.15098 0.15236 Eigenvalues --- 0.16725 0.17383 0.19923 0.23176 0.23359 Eigenvalues --- 0.24698 0.29980 0.30042 0.30552 0.32867 Eigenvalues --- 0.33677 0.34426 0.34458 0.34717 0.34729 Eigenvalues --- 0.35259 0.35267 0.37445 0.38596 Eigenvalue 1 is -1.11D-03 should be greater than 0.000000 Eigenvector: D31 D21 D6 D19 D4 1 0.42372 -0.35044 -0.35044 -0.34760 -0.34760 D20 D5 D16 D1 D18 1 -0.32995 -0.32995 0.14516 0.14516 0.12225 Angle between quadratic step and forces= 71.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047524 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.21D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65987 -0.00004 0.00000 -0.00010 -0.00010 2.65977 R2 2.71004 -0.00001 0.00000 0.00004 0.00004 2.71007 R3 2.85556 -0.00004 0.00000 -0.00010 -0.00010 2.85546 R4 2.08567 -0.00001 0.00000 -0.00003 -0.00003 2.08564 R5 2.65987 -0.00004 0.00000 -0.00010 -0.00010 2.65977 R6 2.71004 -0.00001 0.00000 0.00004 0.00004 2.71007 R7 2.85556 -0.00004 0.00000 -0.00010 -0.00010 2.85546 R8 2.08567 -0.00001 0.00000 -0.00003 -0.00003 2.08564 R9 2.78085 -0.00008 0.00000 -0.00030 -0.00030 2.78055 R10 2.06713 0.00000 0.00000 0.00001 0.00001 2.06714 R11 2.06794 -0.00002 0.00000 -0.00007 -0.00007 2.06787 R12 2.06502 -0.00000 0.00000 -0.00001 -0.00001 2.06501 R13 2.06713 0.00000 0.00000 0.00001 0.00001 2.06714 R14 2.06502 -0.00000 0.00000 -0.00001 -0.00001 2.06501 R15 2.06794 -0.00002 0.00000 -0.00007 -0.00007 2.06787 A1 1.83241 0.00002 0.00000 0.00003 0.00003 1.83244 A2 1.94580 -0.00002 0.00000 -0.00006 -0.00006 1.94574 A3 1.91409 0.00002 0.00000 0.00020 0.00020 1.91429 A4 1.90751 -0.00003 0.00000 -0.00024 -0.00024 1.90728 A5 1.90030 0.00000 0.00000 -0.00005 -0.00005 1.90025 A6 1.95898 0.00001 0.00000 0.00011 0.00011 1.95908 A7 1.79767 -0.00004 0.00000 -0.00005 -0.00005 1.79762 A8 1.83241 0.00002 0.00000 0.00003 0.00003 1.83244 A9 1.94580 -0.00002 0.00000 -0.00006 -0.00006 1.94574 A10 1.91409 0.00002 0.00000 0.00020 0.00020 1.91429 A11 1.90751 -0.00003 0.00000 -0.00024 -0.00024 1.90728 A12 1.90030 0.00000 0.00000 -0.00005 -0.00005 1.90025 A13 1.95898 0.00001 0.00000 0.00011 0.00011 1.95908 A14 1.82870 -0.00001 0.00000 0.00001 0.00001 1.82870 A15 1.82870 -0.00001 0.00000 0.00001 0.00001 1.82870 A16 1.92028 0.00000 0.00000 0.00001 0.00001 1.92029 A17 1.91598 0.00001 0.00000 0.00019 0.00019 1.91617 A18 1.91148 -0.00001 0.00000 -0.00012 -0.00012 1.91137 A19 1.89630 -0.00001 0.00000 -0.00006 -0.00006 1.89624 A20 1.90763 -0.00000 0.00000 -0.00007 -0.00007 1.90756 A21 1.91205 0.00000 0.00000 0.00005 0.00005 1.91210 A22 1.92028 0.00000 0.00000 0.00001 0.00001 1.92029 A23 1.91148 -0.00001 0.00000 -0.00012 -0.00012 1.91137 A24 1.91598 0.00001 0.00000 0.00019 0.00019 1.91617 A25 1.90763 -0.00000 0.00000 -0.00007 -0.00007 1.90756 A26 1.89630 -0.00001 0.00000 -0.00006 -0.00006 1.89624 A27 1.91205 0.00000 0.00000 0.00005 0.00005 1.91210 D1 0.70635 0.00001 0.00000 -0.00003 -0.00003 0.70632 D2 2.76980 -0.00002 0.00000 -0.00033 -0.00033 2.76947 D3 -1.33281 -0.00001 0.00000 -0.00009 -0.00009 -1.33290 D4 -0.43111 -0.00002 0.00000 0.00000 0.00000 -0.43110 D5 -2.52027 0.00001 0.00000 0.00018 0.00018 -2.52009 D6 1.61748 0.00001 0.00000 0.00023 0.00023 1.61771 D7 -3.05417 0.00001 0.00000 0.00074 0.00074 -3.05343 D8 -0.95699 0.00000 0.00000 0.00059 0.00059 -0.95640 D9 1.14298 0.00001 0.00000 0.00069 0.00069 1.14367 D10 -1.03635 0.00001 0.00000 0.00060 0.00060 -1.03575 D11 1.06083 0.00000 0.00000 0.00045 0.00045 1.06128 D12 -3.12239 0.00000 0.00000 0.00055 0.00055 -3.12184 D13 1.07373 -0.00000 0.00000 0.00044 0.00044 1.07418 D14 -3.11227 -0.00001 0.00000 0.00029 0.00029 -3.11198 D15 -1.01231 -0.00001 0.00000 0.00040 0.00040 -1.01191 D16 -0.70635 -0.00001 0.00000 0.00003 0.00003 -0.70632 D17 -2.76980 0.00002 0.00000 0.00033 0.00033 -2.76947 D18 1.33281 0.00001 0.00000 0.00009 0.00009 1.33290 D19 0.43111 0.00002 0.00000 -0.00000 -0.00000 0.43110 D20 2.52027 -0.00001 0.00000 -0.00018 -0.00018 2.52009 D21 -1.61748 -0.00001 0.00000 -0.00023 -0.00023 -1.61771 D22 3.05417 -0.00001 0.00000 -0.00074 -0.00074 3.05343 D23 -1.14298 -0.00001 0.00000 -0.00069 -0.00069 -1.14367 D24 0.95699 -0.00000 0.00000 -0.00059 -0.00059 0.95640 D25 1.03635 -0.00001 0.00000 -0.00060 -0.00060 1.03575 D26 3.12239 -0.00000 0.00000 -0.00055 -0.00055 3.12184 D27 -1.06083 -0.00000 0.00000 -0.00045 -0.00045 -1.06128 D28 -1.07373 0.00000 0.00000 -0.00044 -0.00044 -1.07418 D29 1.01231 0.00001 0.00000 -0.00040 -0.00040 1.01191 D30 3.11227 0.00001 0.00000 -0.00029 -0.00029 3.11198 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001571 0.001800 YES RMS Displacement 0.000475 0.001200 YES Predicted change in Energy=-5.882429D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4341 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5111 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1037 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4075 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4341 -DE/DX = 0.0 ! ! R7 R(3,6) 1.5111 -DE/DX = 0.0 ! ! R8 R(3,10) 1.1037 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4716 -DE/DX = -0.0001 ! ! R10 R(6,7) 1.0939 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0943 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0928 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0939 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0928 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0943 -DE/DX = 0.0 ! ! A1 A(2,1,5) 104.9892 -DE/DX = 0.0 ! ! A2 A(2,1,11) 111.4861 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.6694 -DE/DX = 0.0 ! ! A4 A(5,1,11) 109.2925 -DE/DX = 0.0 ! ! A5 A(5,1,15) 108.8792 -DE/DX = 0.0 ! ! A6 A(11,1,15) 112.2411 -DE/DX = 0.0 ! ! A7 A(1,2,3) 102.999 -DE/DX = 0.0 ! ! A8 A(2,3,4) 104.9892 -DE/DX = 0.0 ! ! A9 A(2,3,6) 111.4861 -DE/DX = 0.0 ! ! A10 A(2,3,10) 109.6694 -DE/DX = 0.0 ! ! A11 A(4,3,6) 109.2925 -DE/DX = 0.0 ! ! A12 A(4,3,10) 108.8792 -DE/DX = 0.0 ! ! A13 A(6,3,10) 112.2411 -DE/DX = 0.0 ! ! A14 A(3,4,5) 104.7765 -DE/DX = 0.0 ! ! A15 A(1,5,4) 104.7765 -DE/DX = 0.0 ! ! A16 A(3,6,7) 110.0239 -DE/DX = 0.0 ! ! A17 A(3,6,8) 109.7777 -DE/DX = 0.0 ! ! A18 A(3,6,9) 109.52 -DE/DX = 0.0 ! ! A19 A(7,6,8) 108.6502 -DE/DX = 0.0 ! ! A20 A(7,6,9) 109.2991 -DE/DX = 0.0 ! ! A21 A(8,6,9) 109.5525 -DE/DX = 0.0 ! ! A22 A(1,11,12) 110.0239 -DE/DX = 0.0 ! ! A23 A(1,11,13) 109.52 -DE/DX = 0.0 ! ! A24 A(1,11,14) 109.7777 -DE/DX = 0.0 ! ! A25 A(12,11,13) 109.2991 -DE/DX = 0.0 ! ! A26 A(12,11,14) 108.6502 -DE/DX = 0.0 ! ! A27 A(13,11,14) 109.5525 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 40.471 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 158.698 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -76.3647 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) -24.7006 -DE/DX = 0.0 ! ! D5 D(11,1,5,4) -144.4007 -DE/DX = 0.0 ! ! D6 D(15,1,5,4) 92.675 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -174.9909 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -54.8312 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 65.4877 -DE/DX = 0.0 ! ! D10 D(5,1,11,12) -59.3786 -DE/DX = 0.0 ! ! D11 D(5,1,11,13) 60.7811 -DE/DX = 0.0 ! ! D12 D(5,1,11,14) -178.9 -DE/DX = 0.0 ! ! D13 D(15,1,11,12) 61.5203 -DE/DX = 0.0 ! ! D14 D(15,1,11,13) -178.3199 -DE/DX = 0.0 ! ! D15 D(15,1,11,14) -58.001 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -40.471 -DE/DX = 0.0 ! ! D17 D(1,2,3,6) -158.698 -DE/DX = 0.0 ! ! D18 D(1,2,3,10) 76.3647 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 24.7006 -DE/DX = 0.0 ! ! D20 D(6,3,4,5) 144.4007 -DE/DX = 0.0 ! ! D21 D(10,3,4,5) -92.675 -DE/DX = 0.0 ! ! D22 D(2,3,6,7) 174.9909 -DE/DX = 0.0 ! ! D23 D(2,3,6,8) -65.4877 -DE/DX = 0.0 ! ! D24 D(2,3,6,9) 54.8312 -DE/DX = 0.0 ! ! D25 D(4,3,6,7) 59.3786 -DE/DX = 0.0 ! ! D26 D(4,3,6,8) 178.9 -DE/DX = 0.0 ! ! D27 D(4,3,6,9) -60.7811 -DE/DX = 0.0 ! ! D28 D(10,3,6,7) -61.5203 -DE/DX = 0.0 ! ! D29 D(10,3,6,8) 58.001 -DE/DX = 0.0 ! ! D30 D(10,3,6,9) 178.3199 -DE/DX = 0.0 ! ! D31 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.799833D+00 0.203297D+01 0.678127D+01 x -0.470201D+00 -0.119513D+01 -0.398653D+01 y 0.540123D+00 0.137285D+01 0.457935D+01 z 0.356246D+00 0.905488D+00 0.302038D+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 0.526685D+02 0.780467D+01 0.868387D+01 aniso 0.233096D+02 0.345412D+01 0.384323D+01 xx 0.534345D+02 0.791817D+01 0.881015D+01 yx -0.353087D+00 -0.523221D-01 -0.582162D-01 yy 0.448471D+02 0.664565D+01 0.739429D+01 zx 0.111868D+02 0.165771D+01 0.184446D+01 zy 0.267515D+00 0.396417D-01 0.441073D-01 zz 0.597240D+02 0.885019D+01 0.984716D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00358983 -0.11581711 0.02374908 8 1.46837988 -2.05513504 1.10464481 6 3.86739388 -1.66616748 0.02374908 8 3.37562484 -1.03565830 -2.56563916 8 0.79478344 -0.00009635 -2.56563916 6 5.45980186 -4.03401011 0.13216649 1 7.24475483 -3.73290502 -0.86597982 1 5.87528713 -4.50827310 2.10163809 1 4.43735418 -5.59429147 -0.75351616 1 4.79925974 -0.04512491 0.94780510 6 -2.78384931 -0.72624722 0.13216649 1 -3.86561932 0.72512972 -0.86597982 1 -3.12346369 -2.56051526 -0.75351616 1 -3.41191695 -0.78178487 2.10163809 1 0.45066220 1.69974872 0.94780510 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.799833D+00 0.203297D+01 0.678127D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.799833D+00 0.203297D+01 0.678127D+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 0.526685D+02 0.780467D+01 0.868387D+01 aniso 0.233096D+02 0.345412D+01 0.384323D+01 xx 0.649071D+02 0.961825D+01 0.107017D+02 yx -0.820570D+01 -0.121596D+01 -0.135294D+01 yy 0.477493D+02 0.707572D+01 0.787280D+01 zx -0.621315D-02 -0.920693D-03 -0.102441D-02 zy -0.154845D-01 -0.229457D-02 -0.255305D-02 zz 0.453491D+02 0.672005D+01 0.747706D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C4H8O3\BESSELMAN\23-Jul-202 0\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C4H8O3 cis ozonide of trans 2-butene\\0,1\C,-0.0227756984,-0.0329 43071,0.04810159\O,-0.0510961874,-0.1362542599,1.4515610286\C,1.307657 0497,-0.0329430713,1.8041090205\O,2.00681701,-0.8013514741,0.815503862 9\O,1.1181498132,-0.8013514739,-0.3574274281\C,1.5709674244,-0.6204426 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GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Job cpu time: 0 days 0 hours 5 minutes 59.9 seconds. Elapsed time: 0 days 0 hours 6 minutes 0.1 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 23 08:22:06 2020.