Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/391130/Gau-521474.inp" -scrdir="/scratch/webmo-1704971/391130/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 521476. 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 3-Jul-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- C2H8O2 dimethyl ether water dimer --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 2 B9 1 A8 7 D7 0 O 10 B10 2 A9 1 D8 0 H 11 B11 10 A10 2 D9 0 Variables: B1 1.4218 B2 1.4218 B3 1.09294 B4 1.09555 B5 1.08941 B6 1.09294 B7 1.08941 B8 1.09555 B9 1.89862 B10 0.97319 B11 0.96206 A1 112.49553 A2 106.70457 A3 110.89435 A4 110.96351 A5 106.70457 A6 110.96351 A7 110.89435 A8 113.63676 A9 173.94281 A10 105.41012 D1 -179.2137 D2 -60.6619 D3 61.50257 D4 179.2137 D5 -61.50257 D6 60.6619 D7 48.29865 D8 65.17434 D9 180. Add virtual bond connecting atoms H10 and O2 Dist= 3.59D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4218 estimate D2E/DX2 ! ! R2 R(1,7) 1.0929 estimate D2E/DX2 ! ! R3 R(1,8) 1.0894 estimate D2E/DX2 ! ! R4 R(1,9) 1.0955 estimate D2E/DX2 ! ! R5 R(2,3) 1.4218 estimate D2E/DX2 ! ! R6 R(2,10) 1.8986 estimate D2E/DX2 ! ! R7 R(3,4) 1.0929 estimate D2E/DX2 ! ! R8 R(3,5) 1.0955 estimate D2E/DX2 ! ! R9 R(3,6) 1.0894 estimate D2E/DX2 ! ! R10 R(10,11) 0.9732 estimate D2E/DX2 ! ! R11 R(11,12) 0.9621 estimate D2E/DX2 ! ! A1 A(2,1,7) 106.7046 estimate D2E/DX2 ! ! A2 A(2,1,8) 110.9635 estimate D2E/DX2 ! ! A3 A(2,1,9) 110.8943 estimate D2E/DX2 ! ! A4 A(7,1,8) 109.551 estimate D2E/DX2 ! ! A5 A(7,1,9) 108.9756 estimate D2E/DX2 ! ! A6 A(8,1,9) 109.6836 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.4955 estimate D2E/DX2 ! ! A8 A(1,2,10) 113.6368 estimate D2E/DX2 ! ! A9 A(3,2,10) 113.6368 estimate D2E/DX2 ! ! A10 A(2,3,4) 106.7046 estimate D2E/DX2 ! ! A11 A(2,3,5) 110.8943 estimate D2E/DX2 ! ! A12 A(2,3,6) 110.9635 estimate D2E/DX2 ! ! A13 A(4,3,5) 108.9756 estimate D2E/DX2 ! ! A14 A(4,3,6) 109.551 estimate D2E/DX2 ! ! A15 A(5,3,6) 109.6836 estimate D2E/DX2 ! ! A16 A(10,11,12) 105.4101 estimate D2E/DX2 ! ! A17 L(2,10,11,4,-1) 179.468 estimate D2E/DX2 ! ! A18 L(2,10,11,4,-2) 188.3539 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 179.2137 estimate D2E/DX2 ! ! D2 D(7,1,2,10) 48.2986 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -61.5026 estimate D2E/DX2 ! ! D4 D(8,1,2,10) 167.5824 estimate D2E/DX2 ! ! D5 D(9,1,2,3) 60.6619 estimate D2E/DX2 ! ! D6 D(9,1,2,10) -70.2532 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -179.2137 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -60.6619 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 61.5026 estimate D2E/DX2 ! ! D10 D(10,2,3,4) -48.2986 estimate D2E/DX2 ! ! D11 D(10,2,3,5) 70.2532 estimate D2E/DX2 ! ! D12 D(10,2,3,6) -167.5824 estimate D2E/DX2 ! ! D13 D(1,2,11,12) -115.6213 estimate D2E/DX2 ! ! D14 D(3,2,11,12) 115.6213 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= 53 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 1.421804 3 6 0 1.313618 0.000000 1.965802 4 1 0 1.203379 -0.014366 3.053074 5 1 0 1.866481 -0.892232 1.651977 6 1 0 1.859431 0.894040 1.666489 7 1 0 -1.046719 -0.014366 -0.314151 8 1 0 0.485372 0.894040 -0.389761 9 1 0 0.501478 -0.892232 -0.390722 10 1 0 -1.139159 -1.314383 2.183030 11 8 0 -1.660697 -2.058450 2.531540 12 1 0 -2.387292 -1.656108 3.017076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421804 0.000000 3 C 2.364312 1.421804 0.000000 4 H 3.281705 2.027158 1.092940 0.000000 5 H 2.647425 2.081540 1.095546 1.781411 0.000000 6 H 2.652165 2.077658 1.089407 1.782757 1.786345 7 H 1.092940 2.027158 3.281705 4.049833 3.622574 8 H 1.089407 2.077658 2.652165 3.632333 3.044162 9 H 1.095546 2.081540 2.647425 3.622574 2.456797 10 H 2.791220 1.898618 2.791220 2.816826 3.081250 11 O 3.661124 2.868213 3.661124 3.557135 3.817680 12 H 4.188628 3.314626 4.188628 3.948358 4.532282 6 7 8 9 10 6 H 0.000000 7 H 3.632333 0.000000 8 H 2.473095 1.782757 0.000000 9 H 3.044162 1.781411 1.786345 0.000000 10 H 3.759720 2.816826 3.759720 3.081250 0.000000 11 O 4.675127 3.557135 4.675127 3.817680 0.973189 12 H 5.134393 3.948358 5.134393 4.532282 1.539559 11 12 11 O 0.000000 12 H 0.962062 0.000000 Stoichiometry C2H8O2 Framework group CS[SG(H2O2),X(C2H6)] Deg. of freedom 17 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 0.540645 0.925628 1.182156 2 8 0 0.540645 0.135670 0.000000 3 6 0 0.540645 0.925628 -1.182156 4 1 0 0.526279 0.229879 -2.024916 5 1 0 -0.351587 1.559667 -1.228399 6 1 0 1.434685 1.545742 -1.236548 7 1 0 0.526279 0.229879 2.024916 8 1 0 1.434685 1.545742 1.236548 9 1 0 -0.351587 1.559667 1.228399 10 1 0 -0.773739 -1.234420 -0.000000 11 8 0 -1.517805 -1.861685 -0.000000 12 1 0 -1.115463 -2.735576 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3189410 3.3599924 2.6316934 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 65 symmetry adapted cartesian basis functions of A" symmetry. There are 93 symmetry adapted basis functions of A' symmetry. There are 63 symmetry adapted basis functions of A" symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 133.7349471348 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 156 RedAO= T EigKep= 8.87D-04 NBF= 93 63 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 93 63 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=112583112. 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) = -231.548905328 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0038 ********************************************************************** 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') Virtual (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14991 -19.09972 -10.22431 -10.22429 -1.05511 Alpha occ. eigenvalues -- -0.98723 -0.73988 -0.65726 -0.51943 -0.49610 Alpha occ. eigenvalues -- -0.48948 -0.48387 -0.41651 -0.39504 -0.37309 Alpha occ. eigenvalues -- -0.34294 -0.29341 -0.28580 Alpha virt. eigenvalues -- -0.00022 0.01859 0.02292 0.03860 0.04496 Alpha virt. eigenvalues -- 0.06447 0.07706 0.08403 0.11117 0.11280 Alpha virt. eigenvalues -- 0.13295 0.15606 0.17208 0.17565 0.18385 Alpha virt. eigenvalues -- 0.19623 0.21125 0.21545 0.21880 0.22115 Alpha virt. eigenvalues -- 0.24987 0.25842 0.28517 0.28530 0.30402 Alpha virt. eigenvalues -- 0.36687 0.39611 0.39653 0.44972 0.45690 Alpha virt. eigenvalues -- 0.49885 0.50548 0.51580 0.55362 0.56979 Alpha virt. eigenvalues -- 0.57124 0.59424 0.61889 0.66937 0.67543 Alpha virt. eigenvalues -- 0.67888 0.71142 0.74286 0.84642 0.84672 Alpha virt. eigenvalues -- 0.91645 0.91918 0.97424 1.03536 1.04649 Alpha virt. eigenvalues -- 1.07829 1.08607 1.10864 1.11502 1.15969 Alpha virt. eigenvalues -- 1.18374 1.21442 1.21622 1.26223 1.31732 Alpha virt. eigenvalues -- 1.33761 1.38500 1.44193 1.45137 1.47283 Alpha virt. eigenvalues -- 1.49931 1.56612 1.59741 1.70474 1.75219 Alpha virt. eigenvalues -- 1.81209 1.83161 1.86149 1.91452 1.93876 Alpha virt. eigenvalues -- 2.00914 2.04571 2.06590 2.09294 2.10781 Alpha virt. eigenvalues -- 2.15026 2.16032 2.16615 2.20402 2.26340 Alpha virt. eigenvalues -- 2.30856 2.35148 2.37120 2.37792 2.41930 Alpha virt. eigenvalues -- 2.46505 2.47001 2.51638 2.59984 2.62456 Alpha virt. eigenvalues -- 2.65481 2.66799 2.75887 2.85312 2.91231 Alpha virt. eigenvalues -- 2.91830 3.07798 3.09922 3.11152 3.16968 Alpha virt. eigenvalues -- 3.23343 3.31472 3.38440 3.44200 3.46343 Alpha virt. eigenvalues -- 3.48014 3.52494 3.82292 3.90510 4.16718 Alpha virt. eigenvalues -- 4.18569 4.21188 4.22623 4.98163 5.06923 Alpha virt. eigenvalues -- 5.35808 5.40636 5.63097 5.88015 6.79929 Alpha virt. eigenvalues -- 6.82755 6.91019 6.93608 6.98900 7.00462 Alpha virt. eigenvalues -- 7.06167 7.18211 7.30890 7.46208 23.93172 Alpha virt. eigenvalues -- 24.02979 49.90318 49.91872 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.824386 0.151422 -0.098881 0.013165 -0.002941 -0.005672 2 O 0.151422 8.435984 0.151422 -0.046717 -0.062262 -0.036353 3 C -0.098881 0.151422 4.824386 0.408708 0.425290 0.414167 4 H 0.013165 -0.046717 0.408708 0.552702 -0.027315 -0.029328 5 H -0.002941 -0.062262 0.425290 -0.027315 0.586333 -0.048121 6 H -0.005672 -0.036353 0.414167 -0.029328 -0.048121 0.588635 7 H 0.408708 -0.046717 0.013165 -0.000339 -0.000074 -0.000259 8 H 0.414167 -0.036353 -0.005672 -0.000259 -0.003734 0.009679 9 H 0.425290 -0.062262 -0.002941 -0.000074 0.013325 -0.003734 10 H 0.002235 -0.010486 0.002235 0.000310 0.003373 -0.000345 11 O 0.004625 0.002114 0.004625 -0.000081 -0.001322 0.000005 12 H -0.000631 -0.000292 -0.000631 0.000078 0.000089 0.000034 7 8 9 10 11 12 1 C 0.408708 0.414167 0.425290 0.002235 0.004625 -0.000631 2 O -0.046717 -0.036353 -0.062262 -0.010486 0.002114 -0.000292 3 C 0.013165 -0.005672 -0.002941 0.002235 0.004625 -0.000631 4 H -0.000339 -0.000259 -0.000074 0.000310 -0.000081 0.000078 5 H -0.000074 -0.003734 0.013325 0.003373 -0.001322 0.000089 6 H -0.000259 0.009679 -0.003734 -0.000345 0.000005 0.000034 7 H 0.552702 -0.029328 -0.027315 0.000310 -0.000081 0.000078 8 H -0.029328 0.588635 -0.048121 -0.000345 0.000005 0.000034 9 H -0.027315 -0.048121 0.586333 0.003373 -0.001322 0.000089 10 H 0.000310 -0.000345 0.003373 0.381476 0.254598 -0.006895 11 O -0.000081 0.000005 -0.001322 0.254598 8.111339 0.262288 12 H 0.000078 0.000034 0.000089 -0.006895 0.262288 0.483465 Mulliken charges: 1 1 C -0.135875 2 O -0.439502 3 C -0.135875 4 H 0.129149 5 H 0.117357 6 H 0.111291 7 H 0.129149 8 H 0.111291 9 H 0.117357 10 H 0.370159 11 O -0.636794 12 H 0.262293 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.221922 2 O -0.439502 3 C 0.221922 11 O -0.004342 Electronic spatial extent (au): = 484.6653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3774 Y= 1.6017 Z= -0.0000 Tot= 2.8666 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.7470 YY= -22.8068 ZZ= -24.7785 XY= -2.5260 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9696 YY= 3.9706 ZZ= 1.9989 XY= -2.5260 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.4043 YYY= -22.4298 ZZZ= 0.0000 XYY= 2.1660 XXY= 9.0768 XXZ= 0.0000 XZZ= 2.3783 YZZ= 0.3189 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -187.6065 YYYY= -213.6832 ZZZZ= -170.0318 XXXY= -98.4732 XXXZ= -0.0000 YYYX= -72.6908 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -82.7087 XXZZ= -59.5519 YYZZ= -77.7168 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -29.6374 N-N= 1.337349471348D+02 E-N=-8.107199613408D+02 KE= 2.306662604838D+02 Symmetry A' KE= 1.831900731709D+02 Symmetry A" KE= 4.747618731292D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006335692 -0.004033120 0.002124337 2 8 0.001645501 0.000818116 -0.001099581 3 6 -0.004386802 -0.004033120 0.005040810 4 1 0.001058866 0.000400269 -0.002370240 5 1 0.000695721 0.000139013 -0.000444640 6 1 0.002028374 0.003071671 -0.001304347 7 1 0.002595021 0.000400269 -0.000071415 8 1 0.001981177 0.003071671 -0.001374976 9 1 0.000676998 0.000139013 -0.000472659 10 1 0.000056863 0.000036703 -0.000037998 11 8 0.000004671 -0.000023488 -0.000003121 12 1 -0.000020697 0.000013004 0.000013830 ------------------------------------------------------------------- Cartesian Forces: Max 0.006335692 RMS 0.002186675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003895376 RMS 0.001085540 Search for a local minimum. Step number 1 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.01361 0.01383 0.01403 0.01403 Eigenvalues --- 0.02474 0.05118 0.07617 0.07617 0.08119 Eigenvalues --- 0.08119 0.11961 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.19406 Eigenvalues --- 0.34180 0.34180 0.34475 0.34475 0.34881 Eigenvalues --- 0.34881 0.42190 0.42190 0.52729 0.55032 RFO step: Lambda=-1.89990608D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00443236 RMS(Int)= 0.00003154 Iteration 2 RMS(Cart)= 0.00003322 RMS(Int)= 0.00001434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001434 ClnCor: largest displacement from symmetrization is 2.21D-04 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68682 -0.00021 0.00000 -0.00049 -0.00053 2.68629 R2 2.06536 -0.00247 0.00000 -0.00716 -0.00718 2.05817 R3 2.05868 0.00390 0.00000 0.01116 0.01126 2.06994 R4 2.07028 0.00037 0.00000 0.00107 0.00108 2.07137 R5 2.68682 -0.00020 0.00000 -0.00049 -0.00053 2.68629 R6 3.58787 -0.00006 0.00000 -0.00105 -0.00105 3.58682 R7 2.06536 -0.00247 0.00000 -0.00716 -0.00718 2.05817 R8 2.07028 0.00037 0.00000 0.00107 0.00108 2.07137 R9 2.05868 0.00390 0.00000 0.01116 0.01126 2.06994 R10 1.83906 0.00002 0.00000 0.00004 0.00004 1.83910 R11 1.81803 0.00003 0.00000 0.00005 0.00005 1.81809 A1 1.86235 0.00136 0.00000 0.01020 0.01026 1.87261 A2 1.93668 -0.00053 0.00000 -0.00496 -0.00496 1.93172 A3 1.93547 0.00038 0.00000 0.00223 0.00225 1.93773 A4 1.91203 -0.00045 0.00000 -0.00270 -0.00275 1.90928 A5 1.90198 -0.00020 0.00000 0.00209 0.00205 1.90404 A6 1.91434 -0.00052 0.00000 -0.00636 -0.00645 1.90789 A7 1.96342 0.00062 0.00000 0.00349 0.00351 1.96692 A8 1.98334 -0.00025 0.00000 -0.00082 -0.00083 1.98250 A9 1.98334 -0.00025 0.00000 -0.00082 -0.00083 1.98250 A10 1.86235 0.00136 0.00000 0.01020 0.01026 1.87261 A11 1.93547 0.00038 0.00000 0.00223 0.00225 1.93773 A12 1.93668 -0.00053 0.00000 -0.00496 -0.00496 1.93172 A13 1.90198 -0.00020 0.00000 0.00209 0.00205 1.90404 A14 1.91203 -0.00045 0.00000 -0.00270 -0.00275 1.90928 A15 1.91434 -0.00052 0.00000 -0.00636 -0.00645 1.90789 A16 1.83975 -0.00000 0.00000 -0.00002 -0.00002 1.83973 A17 3.13231 -0.00001 0.00000 0.00018 -0.00000 3.13230 A18 3.28740 0.00003 0.00000 -0.00096 -0.00099 3.28640 D1 3.12787 0.00026 0.00000 0.00365 0.00370 3.13157 D2 0.84297 0.00026 0.00000 0.00231 0.00237 0.84534 D3 -1.07342 0.00024 0.00000 0.00381 0.00381 -1.06961 D4 2.92486 0.00025 0.00000 0.00247 0.00249 2.92735 D5 1.05875 -0.00052 0.00000 -0.00619 -0.00626 1.05249 D6 -1.22615 -0.00052 0.00000 -0.00753 -0.00759 -1.23373 D7 -3.12787 -0.00026 0.00000 -0.00365 -0.00370 -3.13157 D8 -1.05875 0.00052 0.00000 0.00619 0.00626 -1.05249 D9 1.07342 -0.00025 0.00000 -0.00381 -0.00381 1.06961 D10 -0.84297 -0.00026 0.00000 -0.00231 -0.00237 -0.84534 D11 1.22615 0.00052 0.00000 0.00753 0.00759 1.23373 D12 -2.92486 -0.00025 0.00000 -0.00247 -0.00249 -2.92735 D13 -2.01797 0.00022 0.00000 0.00186 0.00186 -2.01611 D14 2.01797 -0.00022 0.00000 -0.00186 -0.00186 2.01611 Item Value Threshold Converged? Maximum Force 0.003895 0.000450 NO RMS Force 0.001086 0.000300 NO Maximum Displacement 0.013404 0.001800 NO RMS Displacement 0.004447 0.001200 NO Predicted change in Energy=-9.516493D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003777 -0.002493 0.001143 2 8 0 -0.001284 -0.002664 1.422662 3 6 0 1.311117 -0.002493 1.968855 4 1 0 1.210472 -0.013068 3.053282 5 1 0 1.869086 -0.891126 1.651869 6 1 0 1.857261 0.896402 1.663007 7 1 0 -1.044197 -0.013068 -0.320784 8 1 0 0.487760 0.896402 -0.386424 9 1 0 0.502574 -0.891126 -0.393087 10 1 0 -1.140696 -1.315931 2.184057 11 8 0 -1.663071 -2.059175 2.533127 12 1 0 -2.389232 -1.655635 3.018372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421521 0.000000 3 C 2.366609 1.421521 0.000000 4 H 3.284823 2.031596 1.089139 0.000000 5 H 2.649940 2.083311 1.096120 1.780089 0.000000 6 H 2.652031 2.078528 1.095367 1.782789 1.787602 7 H 1.089139 2.031596 3.284823 4.058060 3.626233 8 H 1.095367 2.078528 2.652031 3.630568 3.042689 9 H 1.096120 2.083311 2.649940 3.626233 2.459512 10 H 2.789770 1.898065 2.789770 2.825065 3.085850 11 O 3.659800 2.867735 3.659800 3.565720 3.823230 12 H 4.186519 3.313744 4.186519 3.956907 4.537078 6 7 8 9 10 6 H 0.000000 7 H 3.630568 0.000000 8 H 2.464894 1.782789 0.000000 9 H 3.042689 1.780089 1.787602 0.000000 10 H 3.762135 2.825065 3.762135 3.085850 0.000000 11 O 4.678171 3.565720 4.678171 3.823230 0.973209 12 H 5.136401 3.956907 5.136401 4.537078 1.539585 11 12 11 O 0.000000 12 H 0.962090 0.000000 Stoichiometry C2H8O2 Framework group CS[SG(H2O2),X(C2H6)] Deg. of freedom 17 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 0.539300 0.923870 1.183304 2 8 0 0.539300 0.136143 -0.000000 3 6 0 0.539300 0.923870 -1.183304 4 1 0 0.528874 0.237677 -2.029030 5 1 0 -0.349472 1.563718 -1.229756 6 1 0 1.438059 1.548087 -1.232447 7 1 0 0.528874 0.237677 2.029030 8 1 0 1.438059 1.548087 1.232447 9 1 0 -0.349472 1.563718 1.229756 10 1 0 -0.773669 -1.234537 -0.000000 11 8 0 -1.516776 -1.862970 0.000000 12 1 0 -1.113046 -2.736251 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3069757 3.3609431 2.6308992 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 65 symmetry adapted cartesian basis functions of A" symmetry. There are 93 symmetry adapted basis functions of A' symmetry. There are 63 symmetry adapted basis functions of A" symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 133.6986015036 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 156 RedAO= T EigKep= 8.89D-04 NBF= 93 63 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 93 63 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391130/Gau-521476.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000224 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=112583112. 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) = -231.549006134 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000378450 -0.000496349 0.000974668 2 8 0.000377800 -0.000034863 -0.000252459 3 6 -0.001045304 -0.000496349 -0.000023265 4 1 -0.000202914 0.000155917 -0.000252001 5 1 0.000168249 0.000128537 -0.000206398 6 1 0.000397263 0.000222706 -0.000107683 7 1 0.000155189 0.000155917 0.000283893 8 1 0.000251486 0.000222706 -0.000325834 9 1 0.000255067 0.000128537 -0.000076476 10 1 0.000037166 0.000031436 -0.000024836 11 8 -0.000017182 -0.000020339 0.000011482 12 1 0.000001632 0.000002145 -0.000001091 ------------------------------------------------------------------- Cartesian Forces: Max 0.001045304 RMS 0.000323243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000856721 RMS 0.000248235 Search for a local minimum. Step number 2 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.01D-04 DEPred=-9.52D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.21D-02 DXNew= 5.0454D-01 9.6423D-02 Trust test= 1.06D+00 RLast= 3.21D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01361 0.01383 0.01403 0.01403 Eigenvalues --- 0.02469 0.05116 0.07281 0.07641 0.07961 Eigenvalues --- 0.08051 0.11990 0.15712 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17454 0.19766 Eigenvalues --- 0.30325 0.34180 0.34184 0.34475 0.34593 Eigenvalues --- 0.34881 0.42190 0.44153 0.52729 0.55032 RFO step: Lambda=-1.03746046D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.05940. Iteration 1 RMS(Cart)= 0.00159296 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 ClnCor: largest displacement from symmetrization is 4.26D-05 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68629 -0.00086 -0.00003 -0.00215 -0.00219 2.68409 R2 2.05817 -0.00023 -0.00043 -0.00069 -0.00112 2.05706 R3 2.06994 0.00041 0.00067 0.00120 0.00189 2.07183 R4 2.07137 0.00004 0.00006 0.00012 0.00019 2.07156 R5 2.68629 -0.00086 -0.00003 -0.00215 -0.00219 2.68409 R6 3.58682 -0.00003 -0.00006 -0.00058 -0.00064 3.58618 R7 2.05817 -0.00023 -0.00043 -0.00069 -0.00112 2.05706 R8 2.07137 0.00004 0.00006 0.00012 0.00019 2.07156 R9 2.06994 0.00041 0.00067 0.00120 0.00189 2.07183 R10 1.83910 0.00002 0.00000 0.00005 0.00005 1.83915 R11 1.81809 -0.00000 0.00000 -0.00000 0.00000 1.81809 A1 1.87261 -0.00034 0.00061 -0.00210 -0.00148 1.87113 A2 1.93172 0.00026 -0.00029 0.00145 0.00116 1.93288 A3 1.93773 0.00011 0.00013 0.00078 0.00092 1.93865 A4 1.90928 0.00001 -0.00016 -0.00017 -0.00034 1.90893 A5 1.90404 0.00023 0.00012 0.00215 0.00227 1.90630 A6 1.90789 -0.00026 -0.00038 -0.00207 -0.00247 1.90542 A7 1.96692 -0.00019 0.00021 -0.00122 -0.00101 1.96592 A8 1.98250 0.00007 -0.00005 0.00004 -0.00001 1.98249 A9 1.98250 0.00007 -0.00005 0.00004 -0.00001 1.98249 A10 1.87261 -0.00034 0.00061 -0.00210 -0.00148 1.87113 A11 1.93773 0.00011 0.00013 0.00078 0.00092 1.93865 A12 1.93172 0.00026 -0.00029 0.00145 0.00116 1.93288 A13 1.90404 0.00023 0.00012 0.00215 0.00227 1.90630 A14 1.90928 0.00001 -0.00016 -0.00017 -0.00034 1.90893 A15 1.90789 -0.00026 -0.00038 -0.00207 -0.00247 1.90542 A16 1.83973 -0.00001 -0.00000 -0.00004 -0.00004 1.83969 A17 3.13230 0.00000 -0.00000 0.00013 0.00010 3.13240 A18 3.28640 -0.00002 -0.00006 -0.00072 -0.00079 3.28562 D1 3.13157 0.00005 0.00022 -0.00005 0.00018 3.13174 D2 0.84534 0.00006 0.00014 0.00100 0.00115 0.84650 D3 -1.06961 -0.00000 0.00023 -0.00071 -0.00048 -1.07009 D4 2.92735 0.00001 0.00015 0.00034 0.00050 2.92785 D5 1.05249 -0.00008 -0.00037 -0.00181 -0.00219 1.05030 D6 -1.23373 -0.00007 -0.00045 -0.00076 -0.00122 -1.23495 D7 -3.13157 -0.00005 -0.00022 0.00005 -0.00018 -3.13174 D8 -1.05249 0.00008 0.00037 0.00181 0.00219 -1.05030 D9 1.06961 0.00000 -0.00023 0.00071 0.00048 1.07009 D10 -0.84534 -0.00007 -0.00014 -0.00100 -0.00115 -0.84650 D11 1.23373 0.00007 0.00045 0.00076 0.00122 1.23495 D12 -2.92735 -0.00001 -0.00015 -0.00035 -0.00050 -2.92785 D13 -2.01611 -0.00007 0.00011 -0.00077 -0.00066 -2.01677 D14 2.01611 0.00007 -0.00011 0.00077 0.00066 2.01677 Item Value Threshold Converged? Maximum Force 0.000857 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.004939 0.001800 NO RMS Displacement 0.001592 0.001200 NO Predicted change in Energy=-5.495875D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003452 -0.002975 0.002566 2 8 0 -0.001678 -0.002717 1.422926 3 6 0 1.309927 -0.002975 1.968011 4 1 0 1.208275 -0.012992 3.051754 5 1 0 1.868934 -0.890612 1.649712 6 1 0 1.857673 0.896242 1.662388 7 1 0 -1.043626 -0.012992 -0.318170 8 1 0 0.488489 0.896242 -0.386567 9 1 0 0.504509 -0.890612 -0.392122 10 1 0 -1.140590 -1.316122 2.183986 11 8 0 -1.663198 -2.059165 2.533211 12 1 0 -2.389228 -1.655282 3.018370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420361 0.000000 3 C 2.363882 1.420361 0.000000 4 H 3.281149 2.029083 1.088547 0.000000 5 H 2.647040 2.083022 1.096222 1.781125 0.000000 6 H 2.650922 2.079100 1.096368 1.782908 1.786934 7 H 1.088547 2.029083 3.281149 4.053080 3.622953 8 H 1.096368 2.079100 2.650922 3.628616 3.040544 9 H 1.096222 2.083022 2.647040 3.622953 2.455758 10 H 2.788553 1.897726 2.788553 2.822824 3.086056 11 O 3.658803 2.867466 3.658803 3.563856 3.823878 12 H 4.185345 3.313126 4.185345 3.954776 4.537608 6 7 8 9 10 6 H 0.000000 7 H 3.628616 0.000000 8 H 2.464321 1.782908 0.000000 9 H 3.040544 1.781125 1.786934 0.000000 10 H 3.762472 2.822824 3.762472 3.086056 0.000000 11 O 4.678599 3.563856 4.678599 3.823878 0.973237 12 H 5.136645 3.954776 5.136645 4.537608 1.539585 11 12 11 O 0.000000 12 H 0.962091 0.000000 Stoichiometry C2H8O2 Framework group CS[SG(H2O2),X(C2H6)] Deg. of freedom 17 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 0.539463 0.923322 1.181941 2 8 0 0.539463 0.135641 0.000000 3 6 0 0.539463 0.923322 -1.181941 4 1 0 0.529221 0.236676 -2.026540 5 1 0 -0.347963 1.565245 -1.227879 6 1 0 1.438885 1.548254 -1.232161 7 1 0 0.529221 0.236676 2.026540 8 1 0 1.438885 1.548254 1.232161 9 1 0 -0.347963 1.565245 1.227879 10 1 0 -0.774391 -1.233721 -0.000000 11 8 0 -1.517640 -1.862030 -0.000000 12 1 0 -1.114043 -2.735373 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3248380 3.3614872 2.6327803 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 65 symmetry adapted cartesian basis functions of A" symmetry. There are 93 symmetry adapted basis functions of A' symmetry. There are 63 symmetry adapted basis functions of A" symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 133.7537275384 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 156 RedAO= T EigKep= 8.85D-04 NBF= 93 63 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 93 63 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391130/Gau-521476.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000263 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=112583112. 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) = -231.549011592 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027207 0.000078038 0.000223783 2 8 0.000300825 -0.000014474 -0.000201022 3 6 -0.000217165 0.000078038 -0.000060485 4 1 0.000039923 0.000025387 0.000153595 5 1 0.000030202 0.000029890 -0.000043838 6 1 -0.000014675 -0.000126082 0.000037299 7 1 -0.000126633 0.000025387 -0.000095652 8 1 -0.000040076 -0.000126082 -0.000000713 9 1 0.000052058 0.000029890 -0.000011131 10 1 -0.000003158 -0.000007787 0.000002110 11 8 0.000006004 0.000007162 -0.000004012 12 1 -0.000000098 0.000000635 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300825 RMS 0.000097073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172891 RMS 0.000065604 Search for a local minimum. Step number 3 out of a maximum of 53 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 DE= -5.46D-06 DEPred=-5.50D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 8.37D-03 DXNew= 5.0454D-01 2.5095D-02 Trust test= 9.93D-01 RLast= 8.37D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.01360 0.01383 0.01401 0.01403 Eigenvalues --- 0.02488 0.05109 0.06409 0.07635 0.07996 Eigenvalues --- 0.08052 0.11979 0.14951 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16050 0.17572 0.21287 Eigenvalues --- 0.33561 0.34180 0.34256 0.34475 0.34881 Eigenvalues --- 0.36074 0.41861 0.42190 0.52735 0.55032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.34353205D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11016 -0.11016 Iteration 1 RMS(Cart)= 0.00041896 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.37D-05 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68409 -0.00012 -0.00024 -0.00019 -0.00043 2.68367 R2 2.05706 0.00015 -0.00012 0.00045 0.00032 2.05738 R3 2.07183 -0.00012 0.00021 -0.00038 -0.00018 2.07166 R4 2.07156 0.00000 0.00002 0.00001 0.00003 2.07159 R5 2.68409 -0.00012 -0.00024 -0.00019 -0.00043 2.68367 R6 3.58618 -0.00000 -0.00007 -0.00003 -0.00010 3.58608 R7 2.05706 0.00015 -0.00012 0.00045 0.00032 2.05738 R8 2.07156 0.00000 0.00002 0.00001 0.00003 2.07159 R9 2.07183 -0.00012 0.00021 -0.00038 -0.00018 2.07166 R10 1.83915 -0.00001 0.00001 -0.00002 -0.00002 1.83914 R11 1.81809 0.00000 0.00000 0.00000 0.00000 1.81809 A1 1.87113 0.00009 -0.00016 0.00074 0.00058 1.87171 A2 1.93288 0.00004 0.00013 0.00010 0.00023 1.93310 A3 1.93865 -0.00001 0.00010 -0.00014 -0.00005 1.93860 A4 1.90893 -0.00005 -0.00004 -0.00023 -0.00027 1.90867 A5 1.90630 -0.00000 0.00025 0.00008 0.00033 1.90663 A6 1.90542 -0.00006 -0.00027 -0.00053 -0.00080 1.90462 A7 1.96592 0.00017 -0.00011 0.00101 0.00089 1.96681 A8 1.98249 -0.00007 -0.00000 -0.00022 -0.00022 1.98227 A9 1.98249 -0.00007 -0.00000 -0.00022 -0.00022 1.98227 A10 1.87113 0.00009 -0.00016 0.00074 0.00058 1.87171 A11 1.93865 -0.00001 0.00010 -0.00014 -0.00005 1.93860 A12 1.93288 0.00004 0.00013 0.00010 0.00023 1.93310 A13 1.90630 -0.00000 0.00025 0.00008 0.00033 1.90663 A14 1.90893 -0.00005 -0.00004 -0.00023 -0.00027 1.90867 A15 1.90542 -0.00006 -0.00027 -0.00053 -0.00080 1.90462 A16 1.83969 -0.00000 -0.00000 -0.00001 -0.00001 1.83968 A17 3.13240 -0.00000 0.00001 0.00003 0.00005 3.13245 A18 3.28562 0.00001 -0.00009 -0.00013 -0.00021 3.28540 D1 3.13174 0.00001 0.00002 0.00015 0.00017 3.13191 D2 0.84650 0.00001 0.00013 -0.00028 -0.00015 0.84634 D3 -1.07009 0.00002 -0.00005 0.00038 0.00033 -1.06976 D4 2.92785 0.00002 0.00005 -0.00005 0.00001 2.92785 D5 1.05030 -0.00004 -0.00024 -0.00032 -0.00056 1.04973 D6 -1.23495 -0.00004 -0.00013 -0.00075 -0.00088 -1.23583 D7 -3.13174 -0.00001 -0.00002 -0.00015 -0.00017 -3.13191 D8 -1.05030 0.00004 0.00024 0.00032 0.00056 -1.04973 D9 1.07009 -0.00002 0.00005 -0.00038 -0.00033 1.06976 D10 -0.84650 -0.00001 -0.00013 0.00027 0.00015 -0.84634 D11 1.23495 0.00004 0.00013 0.00075 0.00088 1.23583 D12 -2.92785 -0.00002 -0.00005 0.00005 -0.00001 -2.92785 D13 -2.01677 0.00006 -0.00007 0.00053 0.00046 -2.01630 D14 2.01677 -0.00006 0.00007 -0.00053 -0.00046 2.01630 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.000913 0.001800 YES RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-4.171646D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4204 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.0885 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.0964 -DE/DX = -0.0001 ! ! R4 R(1,9) 1.0962 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4204 -DE/DX = -0.0001 ! ! R6 R(2,10) 1.8977 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0885 -DE/DX = 0.0001 ! ! R8 R(3,5) 1.0962 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0964 -DE/DX = -0.0001 ! ! R10 R(10,11) 0.9732 -DE/DX = 0.0 ! ! R11 R(11,12) 0.9621 -DE/DX = 0.0 ! ! A1 A(2,1,7) 107.208 -DE/DX = 0.0001 ! ! A2 A(2,1,8) 110.7456 -DE/DX = 0.0 ! ! A3 A(2,1,9) 111.0764 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.3739 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.2231 -DE/DX = 0.0 ! ! A6 A(8,1,9) 109.1724 -DE/DX = -0.0001 ! ! A7 A(1,2,3) 112.6386 -DE/DX = 0.0002 ! ! A8 A(1,2,10) 113.5883 -DE/DX = -0.0001 ! ! A9 A(3,2,10) 113.5883 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 107.208 -DE/DX = 0.0001 ! ! A11 A(2,3,5) 111.0764 -DE/DX = 0.0 ! ! A12 A(2,3,6) 110.7456 -DE/DX = 0.0 ! ! A13 A(4,3,5) 109.2231 -DE/DX = 0.0 ! ! A14 A(4,3,6) 109.3739 -DE/DX = 0.0 ! ! A15 A(5,3,6) 109.1724 -DE/DX = -0.0001 ! ! A16 A(10,11,12) 105.4067 -DE/DX = 0.0 ! ! A17 L(2,10,11,4,-1) 179.4735 -DE/DX = 0.0 ! ! A18 L(2,10,11,4,-2) 188.2519 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.4356 -DE/DX = 0.0 ! ! D2 D(7,1,2,10) 48.5006 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -61.3116 -DE/DX = 0.0 ! ! D4 D(8,1,2,10) 167.7534 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) 60.1775 -DE/DX = 0.0 ! ! D6 D(9,1,2,10) -70.7575 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.4356 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -60.1775 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 61.3116 -DE/DX = 0.0 ! ! D10 D(10,2,3,4) -48.5006 -DE/DX = 0.0 ! ! D11 D(10,2,3,5) 70.7575 -DE/DX = 0.0 ! ! D12 D(10,2,3,6) -167.7534 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) -115.5521 -DE/DX = 0.0001 ! ! D14 D(3,2,11,12) 115.5521 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003452 -0.002975 0.002566 2 8 0 -0.001678 -0.002717 1.422926 3 6 0 1.309927 -0.002975 1.968011 4 1 0 1.208275 -0.012992 3.051754 5 1 0 1.868934 -0.890612 1.649712 6 1 0 1.857673 0.896242 1.662388 7 1 0 -1.043626 -0.012992 -0.318170 8 1 0 0.488489 0.896242 -0.386567 9 1 0 0.504509 -0.890612 -0.392122 10 1 0 -1.140590 -1.316122 2.183986 11 8 0 -1.663198 -2.059165 2.533211 12 1 0 -2.389228 -1.655282 3.018370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420361 0.000000 3 C 2.363882 1.420361 0.000000 4 H 3.281149 2.029083 1.088547 0.000000 5 H 2.647040 2.083022 1.096222 1.781125 0.000000 6 H 2.650922 2.079100 1.096368 1.782908 1.786934 7 H 1.088547 2.029083 3.281149 4.053080 3.622953 8 H 1.096368 2.079100 2.650922 3.628616 3.040544 9 H 1.096222 2.083022 2.647040 3.622953 2.455758 10 H 2.788553 1.897726 2.788553 2.822824 3.086056 11 O 3.658803 2.867466 3.658803 3.563856 3.823878 12 H 4.185345 3.313126 4.185345 3.954776 4.537608 6 7 8 9 10 6 H 0.000000 7 H 3.628616 0.000000 8 H 2.464321 1.782908 0.000000 9 H 3.040544 1.781125 1.786934 0.000000 10 H 3.762472 2.822824 3.762472 3.086056 0.000000 11 O 4.678599 3.563856 4.678599 3.823878 0.973237 12 H 5.136645 3.954776 5.136645 4.537608 1.539585 11 12 11 O 0.000000 12 H 0.962091 0.000000 Stoichiometry C2H8O2 Framework group CS[SG(H2O2),X(C2H6)] Deg. of freedom 17 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 0.539463 0.923322 1.181941 2 8 0 0.539463 0.135641 0.000000 3 6 0 0.539463 0.923322 -1.181941 4 1 0 0.529221 0.236676 -2.026540 5 1 0 -0.347963 1.565245 -1.227879 6 1 0 1.438885 1.548254 -1.232161 7 1 0 0.529221 0.236676 2.026540 8 1 0 1.438885 1.548254 1.232161 9 1 0 -0.347963 1.565245 1.227879 10 1 0 -0.774391 -1.233721 -0.000000 11 8 0 -1.517640 -1.862030 -0.000000 12 1 0 -1.114043 -2.735373 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3248380 3.3614872 2.6327803 ********************************************************************** 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') Virtual (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.15038 -19.09974 -10.22479 -10.22478 -1.05608 Alpha occ. eigenvalues -- -0.98724 -0.74017 -0.65711 -0.51958 -0.49653 Alpha occ. eigenvalues -- -0.49001 -0.48379 -0.41472 -0.39670 -0.37314 Alpha occ. eigenvalues -- -0.34312 -0.29342 -0.28565 Alpha virt. eigenvalues -- -0.00026 0.01858 0.02274 0.03871 0.04480 Alpha virt. eigenvalues -- 0.06448 0.07719 0.08412 0.11101 0.11416 Alpha virt. eigenvalues -- 0.13169 0.15483 0.17196 0.17567 0.18383 Alpha virt. eigenvalues -- 0.19774 0.21088 0.21527 0.21886 0.22161 Alpha virt. eigenvalues -- 0.24976 0.25854 0.28482 0.28490 0.30393 Alpha virt. eigenvalues -- 0.36664 0.39617 0.39669 0.44893 0.45761 Alpha virt. eigenvalues -- 0.49891 0.50627 0.51627 0.55451 0.56733 Alpha virt. eigenvalues -- 0.56925 0.59631 0.61890 0.67027 0.67534 Alpha virt. eigenvalues -- 0.67784 0.71288 0.74267 0.84446 0.84497 Alpha virt. eigenvalues -- 0.91650 0.91890 0.97442 1.03485 1.04684 Alpha virt. eigenvalues -- 1.07810 1.08687 1.10888 1.11362 1.15940 Alpha virt. eigenvalues -- 1.18517 1.21409 1.21669 1.26179 1.31627 Alpha virt. eigenvalues -- 1.33776 1.38517 1.44372 1.45047 1.47263 Alpha virt. eigenvalues -- 1.49894 1.56504 1.59733 1.70473 1.75213 Alpha virt. eigenvalues -- 1.81400 1.82856 1.86398 1.91615 1.93761 Alpha virt. eigenvalues -- 2.00472 2.04524 2.06586 2.09347 2.10815 Alpha virt. eigenvalues -- 2.14907 2.15570 2.16542 2.20144 2.27016 Alpha virt. eigenvalues -- 2.30663 2.35204 2.37147 2.37533 2.42042 Alpha virt. eigenvalues -- 2.46235 2.47118 2.51652 2.59939 2.62663 Alpha virt. eigenvalues -- 2.65596 2.66762 2.75807 2.85337 2.91170 Alpha virt. eigenvalues -- 2.92156 3.07895 3.10098 3.11180 3.17119 Alpha virt. eigenvalues -- 3.23123 3.31562 3.38444 3.44045 3.46362 Alpha virt. eigenvalues -- 3.47633 3.52530 3.82079 3.90636 4.15744 Alpha virt. eigenvalues -- 4.17800 4.21073 4.23063 4.98161 5.06863 Alpha virt. eigenvalues -- 5.35876 5.40614 5.63533 5.87988 6.79932 Alpha virt. eigenvalues -- 6.82755 6.91035 6.93588 6.98851 7.00365 Alpha virt. eigenvalues -- 7.06272 7.18243 7.30881 7.46098 23.93091 Alpha virt. eigenvalues -- 24.02763 49.90292 49.91818 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825081 0.152108 -0.098740 0.013102 -0.002813 -0.005886 2 O 0.152108 8.432220 0.152108 -0.045807 -0.061956 -0.037267 3 C -0.098740 0.152108 4.825081 0.408777 0.424830 0.414164 4 H 0.013102 -0.045807 0.408777 0.551363 -0.027127 -0.029406 5 H -0.002813 -0.061956 0.424830 -0.027127 0.586594 -0.048590 6 H -0.005886 -0.037267 0.414164 -0.029406 -0.048590 0.590346 7 H 0.408777 -0.045807 0.013102 -0.000328 -0.000074 -0.000259 8 H 0.414164 -0.037267 -0.005886 -0.000259 -0.003810 0.010030 9 H 0.424830 -0.061956 -0.002813 -0.000074 0.013370 -0.003810 10 H 0.002159 -0.010102 0.002159 0.000282 0.003326 -0.000336 11 O 0.004633 0.001999 0.004633 -0.000074 -0.001295 -0.000005 12 H -0.000623 -0.000278 -0.000623 0.000080 0.000088 0.000034 7 8 9 10 11 12 1 C 0.408777 0.414164 0.424830 0.002159 0.004633 -0.000623 2 O -0.045807 -0.037267 -0.061956 -0.010102 0.001999 -0.000278 3 C 0.013102 -0.005886 -0.002813 0.002159 0.004633 -0.000623 4 H -0.000328 -0.000259 -0.000074 0.000282 -0.000074 0.000080 5 H -0.000074 -0.003810 0.013370 0.003326 -0.001295 0.000088 6 H -0.000259 0.010030 -0.003810 -0.000336 -0.000005 0.000034 7 H 0.551363 -0.029406 -0.027127 0.000282 -0.000074 0.000080 8 H -0.029406 0.590346 -0.048590 -0.000336 -0.000005 0.000034 9 H -0.027127 -0.048590 0.586594 0.003326 -0.001295 0.000088 10 H 0.000282 -0.000336 0.003326 0.381152 0.254619 -0.006975 11 O -0.000074 -0.000005 -0.001295 0.254619 8.111471 0.262353 12 H 0.000080 0.000034 0.000088 -0.006975 0.262353 0.483464 Mulliken charges: 1 1 C -0.136792 2 O -0.437994 3 C -0.136792 4 H 0.129470 5 H 0.117456 6 H 0.110983 7 H 0.129470 8 H 0.110983 9 H 0.117456 10 H 0.370443 11 O -0.636960 12 H 0.262277 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.221117 2 O -0.437994 3 C 0.221117 11 O -0.004240 Electronic spatial extent (au): = 484.6655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3724 Y= 1.5931 Z= 0.0000 Tot= 2.8577 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.7930 YY= -22.8441 ZZ= -24.7468 XY= -2.5707 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9984 YY= 3.9505 ZZ= 2.0479 XY= -2.5707 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.3149 YYY= -22.4633 ZZZ= 0.0000 XYY= 2.1131 XXY= 8.9962 XXZ= 0.0000 XZZ= 2.3799 YZZ= 0.3058 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -187.8955 YYYY= -213.9866 ZZZZ= -169.4488 XXXY= -98.7074 XXXZ= -0.0000 YYYX= -73.0148 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -82.9520 XXZZ= -59.6160 YYZZ= -77.7914 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -29.7320 N-N= 1.337537275384D+02 E-N=-8.107452302704D+02 KE= 2.306600899673D+02 Symmetry A' KE= 1.831844799031D+02 Symmetry A" KE= 4.747561006415D+01 B after Tr= 0.003191 0.003255 -0.002132 Rot= 1.000000 -0.000069 -0.000000 -0.000104 Ang= -0.01 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 H,2,B9,1,A8,7,D7,0 O,10,B10,2,A9,1,D8,0 H,11,B11,10,A10,2,D9,0 Variables: B1=1.42036118 B2=1.42036118 B3=1.08854676 B4=1.09622151 B5=1.09636762 B6=1.08854676 B7=1.09636762 B8=1.09622151 B9=1.89772593 B10=0.97323735 B11=0.9620907 A1=112.63864636 A2=107.20797055 A3=111.0763677 A4=110.74560079 A5=107.20797055 A6=110.74560079 A7=111.0763677 A8=113.58832721 A9=174.02455233 A10=105.4066518 D1=-179.43564124 D2=-60.17753722 D3=61.31163129 D4=179.43564124 D5=-61.31163129 D6=60.17753722 D7=48.50062404 D8=65.23187527 D9=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C2H8O2\ESSELMAN\03-Jul- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H8O2 dimethyl ether water d imer\\0,1\C,-0.0034524152,-0.0029752764,0.0025656012\O,-0.0016784747,- 0.0027169864,1.4229256496\C,1.3099267592,-0.0029752767,1.9680105277\H, 1.2082753324,-0.0129920972,3.0517543613\H,1.8689341312,-0.8906118534,1 .6497124555\H,1.8576726007,0.8962416672,1.6623876708\H,-1.0436264952,- 0.0129920968,-0.3181704162\H,0.4884891996,0.8962416675,-0.3865671335\H ,0.5045087393,-0.8906118531,-0.3921220858\H,-1.1405895826,-1.316121870 8,2.1839859622\O,-1.6631983119,-2.0591646866,2.5332114287\H,-2.3892275 391,-1.655281508,3.0183696004\\Version=ES64L-G16RevC.01\State=1-A'\HF= -231.5490116\RMSD=6.968e-09\RMSF=9.707e-05\Dipole=0.5213681,0.9331827, -0.3483964\Quadrupole=2.4995887,-4.4584141,1.9588254,-1.5911026,-0.652 903,1.0632305\PG=CS [SG(H2O2),X(C2H6)]\\@ The archive entry for this job was punched. IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Job cpu time: 0 days 0 hours 2 minutes 30.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 11.1 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 3 20:32:15 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/391130/Gau-521476.chk" --------------------------------- C2H8O2 dimethyl ether water dimer --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0034524152,-0.0029752764,0.0025656012 O,0,-0.0016784747,-0.0027169864,1.4229256496 C,0,1.3099267592,-0.0029752767,1.9680105277 H,0,1.2082753324,-0.0129920972,3.0517543613 H,0,1.8689341312,-0.8906118534,1.6497124555 H,0,1.8576726007,0.8962416672,1.6623876708 H,0,-1.0436264952,-0.0129920968,-0.3181704162 H,0,0.4884891996,0.8962416675,-0.3865671335 H,0,0.5045087393,-0.8906118531,-0.3921220858 H,0,-1.1405895826,-1.3161218708,2.1839859622 O,0,-1.6631983119,-2.0591646866,2.5332114287 H,0,-2.3892275391,-1.655281508,3.0183696004 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4204 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0885 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0964 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.0962 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4204 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.8977 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0885 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0962 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0964 calculate D2E/DX2 analytically ! ! R10 R(10,11) 0.9732 calculate D2E/DX2 analytically ! ! R11 R(11,12) 0.9621 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 107.208 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 110.7456 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 111.0764 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 109.3739 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 109.2231 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 109.1724 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.6386 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 113.5883 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 113.5883 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 107.208 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 111.0764 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 110.7456 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 109.2231 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 109.3739 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 109.1724 calculate D2E/DX2 analytically ! ! A16 A(10,11,12) 105.4067 calculate D2E/DX2 analytically ! ! A17 L(2,10,11,4,-1) 179.4735 calculate D2E/DX2 analytically ! ! A18 L(2,10,11,4,-2) 188.2519 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 179.4356 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,10) 48.5006 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -61.3116 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,10) 167.7534 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,3) 60.1775 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,10) -70.7575 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.4356 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -60.1775 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) 61.3116 calculate D2E/DX2 analytically ! ! D10 D(10,2,3,4) -48.5006 calculate D2E/DX2 analytically ! ! D11 D(10,2,3,5) 70.7575 calculate D2E/DX2 analytically ! ! D12 D(10,2,3,6) -167.7534 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) -115.5521 calculate D2E/DX2 analytically ! ! D14 D(3,2,11,12) 115.5521 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 -0.003452 -0.002975 0.002566 2 8 0 -0.001678 -0.002717 1.422926 3 6 0 1.309927 -0.002975 1.968011 4 1 0 1.208275 -0.012992 3.051754 5 1 0 1.868934 -0.890612 1.649712 6 1 0 1.857673 0.896242 1.662388 7 1 0 -1.043626 -0.012992 -0.318170 8 1 0 0.488489 0.896242 -0.386567 9 1 0 0.504509 -0.890612 -0.392122 10 1 0 -1.140590 -1.316122 2.183986 11 8 0 -1.663198 -2.059165 2.533211 12 1 0 -2.389228 -1.655282 3.018370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420361 0.000000 3 C 2.363882 1.420361 0.000000 4 H 3.281149 2.029083 1.088547 0.000000 5 H 2.647040 2.083022 1.096222 1.781125 0.000000 6 H 2.650922 2.079100 1.096368 1.782908 1.786934 7 H 1.088547 2.029083 3.281149 4.053080 3.622953 8 H 1.096368 2.079100 2.650922 3.628616 3.040544 9 H 1.096222 2.083022 2.647040 3.622953 2.455758 10 H 2.788553 1.897726 2.788553 2.822824 3.086056 11 O 3.658803 2.867466 3.658803 3.563856 3.823878 12 H 4.185345 3.313126 4.185345 3.954776 4.537608 6 7 8 9 10 6 H 0.000000 7 H 3.628616 0.000000 8 H 2.464321 1.782908 0.000000 9 H 3.040544 1.781125 1.786934 0.000000 10 H 3.762472 2.822824 3.762472 3.086056 0.000000 11 O 4.678599 3.563856 4.678599 3.823878 0.973237 12 H 5.136645 3.954776 5.136645 4.537608 1.539585 11 12 11 O 0.000000 12 H 0.962091 0.000000 Stoichiometry C2H8O2 Framework group CS[SG(H2O2),X(C2H6)] Deg. of freedom 17 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 0.539463 0.923322 1.181941 2 8 0 0.539463 0.135641 -0.000000 3 6 0 0.539463 0.923322 -1.181941 4 1 0 0.529221 0.236676 -2.026540 5 1 0 -0.347963 1.565245 -1.227879 6 1 0 1.438885 1.548254 -1.232161 7 1 0 0.529221 0.236676 2.026540 8 1 0 1.438885 1.548254 1.232161 9 1 0 -0.347963 1.565245 1.227879 10 1 0 -0.774391 -1.233721 0.000000 11 8 0 -1.517640 -1.862030 0.000000 12 1 0 -1.114043 -2.735373 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3248380 3.3614872 2.6327803 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 65 symmetry adapted cartesian basis functions of A" symmetry. There are 93 symmetry adapted basis functions of A' symmetry. There are 63 symmetry adapted basis functions of A" symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 133.7537275384 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 156 RedAO= T EigKep= 8.85D-04 NBF= 93 63 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 93 63 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391130/Gau-521476.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') Virtual (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=112583112. 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) = -231.549011592 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 156 NBasis= 156 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 156 NOA= 18 NOB= 18 NVA= 138 NVB= 138 **** Warning!!: The largest alpha MO coefficient is 0.11039124D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 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=112588472. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 9.20D-15 3.70D-09 XBig12= 2.24D+01 1.32D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 9.20D-15 3.70D-09 XBig12= 2.75D+00 4.29D-01. 27 vectors produced by pass 2 Test12= 9.20D-15 3.70D-09 XBig12= 4.32D-02 4.61D-02. 27 vectors produced by pass 3 Test12= 9.20D-15 3.70D-09 XBig12= 1.51D-04 2.86D-03. 27 vectors produced by pass 4 Test12= 9.20D-15 3.70D-09 XBig12= 2.93D-07 6.69D-05. 20 vectors produced by pass 5 Test12= 9.20D-15 3.70D-09 XBig12= 4.48D-10 3.18D-06. 4 vectors produced by pass 6 Test12= 9.20D-15 3.70D-09 XBig12= 5.70D-13 9.69D-08. 1 vectors produced by pass 7 Test12= 9.20D-15 3.70D-09 XBig12= 7.40D-16 5.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 160 with 27 vectors. Isotropic polarizability for W= 0.000000 40.50 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') Virtual (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.15038 -19.09974 -10.22479 -10.22478 -1.05608 Alpha occ. eigenvalues -- -0.98724 -0.74017 -0.65711 -0.51958 -0.49653 Alpha occ. eigenvalues -- -0.49001 -0.48379 -0.41472 -0.39670 -0.37314 Alpha occ. eigenvalues -- -0.34312 -0.29342 -0.28565 Alpha virt. eigenvalues -- -0.00026 0.01858 0.02274 0.03871 0.04480 Alpha virt. eigenvalues -- 0.06448 0.07719 0.08412 0.11101 0.11416 Alpha virt. eigenvalues -- 0.13169 0.15483 0.17196 0.17567 0.18383 Alpha virt. eigenvalues -- 0.19774 0.21088 0.21527 0.21886 0.22161 Alpha virt. eigenvalues -- 0.24976 0.25854 0.28482 0.28490 0.30393 Alpha virt. eigenvalues -- 0.36664 0.39617 0.39669 0.44893 0.45761 Alpha virt. eigenvalues -- 0.49891 0.50627 0.51627 0.55451 0.56733 Alpha virt. eigenvalues -- 0.56925 0.59631 0.61890 0.67027 0.67534 Alpha virt. eigenvalues -- 0.67784 0.71288 0.74266 0.84446 0.84497 Alpha virt. eigenvalues -- 0.91650 0.91890 0.97442 1.03484 1.04684 Alpha virt. eigenvalues -- 1.07810 1.08687 1.10888 1.11362 1.15940 Alpha virt. eigenvalues -- 1.18517 1.21409 1.21669 1.26179 1.31627 Alpha virt. eigenvalues -- 1.33776 1.38517 1.44372 1.45047 1.47263 Alpha virt. eigenvalues -- 1.49894 1.56504 1.59733 1.70473 1.75213 Alpha virt. eigenvalues -- 1.81400 1.82856 1.86398 1.91615 1.93761 Alpha virt. eigenvalues -- 2.00471 2.04524 2.06586 2.09347 2.10815 Alpha virt. eigenvalues -- 2.14907 2.15570 2.16542 2.20144 2.27016 Alpha virt. eigenvalues -- 2.30663 2.35204 2.37147 2.37533 2.42042 Alpha virt. eigenvalues -- 2.46235 2.47118 2.51652 2.59939 2.62663 Alpha virt. eigenvalues -- 2.65596 2.66762 2.75807 2.85337 2.91170 Alpha virt. eigenvalues -- 2.92156 3.07895 3.10098 3.11180 3.17119 Alpha virt. eigenvalues -- 3.23123 3.31562 3.38444 3.44045 3.46362 Alpha virt. eigenvalues -- 3.47633 3.52530 3.82079 3.90636 4.15743 Alpha virt. eigenvalues -- 4.17800 4.21073 4.23063 4.98161 5.06863 Alpha virt. eigenvalues -- 5.35876 5.40614 5.63533 5.87988 6.79932 Alpha virt. eigenvalues -- 6.82755 6.91035 6.93588 6.98851 7.00365 Alpha virt. eigenvalues -- 7.06272 7.18243 7.30881 7.46098 23.93091 Alpha virt. eigenvalues -- 24.02763 49.90292 49.91818 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.825082 0.152108 -0.098740 0.013102 -0.002813 -0.005886 2 O 0.152108 8.432220 0.152108 -0.045807 -0.061956 -0.037267 3 C -0.098740 0.152108 4.825082 0.408777 0.424830 0.414164 4 H 0.013102 -0.045807 0.408777 0.551363 -0.027127 -0.029406 5 H -0.002813 -0.061956 0.424830 -0.027127 0.586594 -0.048590 6 H -0.005886 -0.037267 0.414164 -0.029406 -0.048590 0.590345 7 H 0.408777 -0.045807 0.013102 -0.000328 -0.000074 -0.000259 8 H 0.414164 -0.037267 -0.005886 -0.000259 -0.003810 0.010030 9 H 0.424830 -0.061956 -0.002813 -0.000074 0.013370 -0.003810 10 H 0.002159 -0.010102 0.002159 0.000282 0.003326 -0.000336 11 O 0.004633 0.001999 0.004633 -0.000074 -0.001295 -0.000005 12 H -0.000623 -0.000278 -0.000623 0.000080 0.000088 0.000034 7 8 9 10 11 12 1 C 0.408777 0.414164 0.424830 0.002159 0.004633 -0.000623 2 O -0.045807 -0.037267 -0.061956 -0.010102 0.001999 -0.000278 3 C 0.013102 -0.005886 -0.002813 0.002159 0.004633 -0.000623 4 H -0.000328 -0.000259 -0.000074 0.000282 -0.000074 0.000080 5 H -0.000074 -0.003810 0.013370 0.003326 -0.001295 0.000088 6 H -0.000259 0.010030 -0.003810 -0.000336 -0.000005 0.000034 7 H 0.551363 -0.029406 -0.027127 0.000282 -0.000074 0.000080 8 H -0.029406 0.590345 -0.048590 -0.000336 -0.000005 0.000034 9 H -0.027127 -0.048590 0.586594 0.003326 -0.001295 0.000088 10 H 0.000282 -0.000336 0.003326 0.381152 0.254619 -0.006975 11 O -0.000074 -0.000005 -0.001295 0.254619 8.111471 0.262353 12 H 0.000080 0.000034 0.000088 -0.006975 0.262353 0.483464 Mulliken charges: 1 1 C -0.136793 2 O -0.437994 3 C -0.136793 4 H 0.129471 5 H 0.117456 6 H 0.110983 7 H 0.129471 8 H 0.110983 9 H 0.117456 10 H 0.370443 11 O -0.636960 12 H 0.262277 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.221117 2 O -0.437994 3 C 0.221117 11 O -0.004240 APT charges: 1 1 C 0.474410 2 O -0.796342 3 C 0.474410 4 H 0.001303 5 H -0.039787 6 H -0.046024 7 H 0.001303 8 H -0.046024 9 H -0.039787 10 H 0.401553 11 O -0.635759 12 H 0.250743 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.389903 2 O -0.796342 3 C 0.389903 11 O 0.016537 Electronic spatial extent (au): = 484.6655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3724 Y= 1.5931 Z= -0.0000 Tot= 2.8577 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.7930 YY= -22.8441 ZZ= -24.7468 XY= -2.5707 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9984 YY= 3.9505 ZZ= 2.0479 XY= -2.5707 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.3149 YYY= -22.4633 ZZZ= -0.0000 XYY= 2.1131 XXY= 8.9962 XXZ= -0.0000 XZZ= 2.3799 YZZ= 0.3058 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -187.8954 YYYY= -213.9865 ZZZZ= -169.4487 XXXY= -98.7074 XXXZ= 0.0000 YYYX= -73.0148 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -82.9519 XXZZ= -59.6160 YYZZ= -77.7913 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -29.7320 N-N= 1.337537275384D+02 E-N=-8.107452459064D+02 KE= 2.306600959218D+02 Symmetry A' KE= 1.831844837285D+02 Symmetry A" KE= 4.747561219332D+01 Exact polarizability: 37.380 3.003 41.165 -0.000 -0.000 42.964 Approx polarizability: 48.572 1.419 52.597 0.000 0.000 51.277 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 --- -6.3383 -1.9272 -0.0010 0.0009 0.0010 2.8889 Low frequencies --- 45.2345 47.8535 117.9063 Diagonal vibrational polarizability: 97.1769267 69.5970934 363.1879005 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 -- 45.2339 47.8308 117.9061 Red. masses -- 3.5797 2.0726 1.0659 Frc consts -- 0.0043 0.0028 0.0087 IR Inten -- 9.1907 10.8220 121.0362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.18 -0.04 -0.09 -0.05 -0.00 -0.00 -0.03 0.00 2 8 -0.00 0.00 -0.16 0.18 -0.05 -0.00 0.00 0.00 -0.02 3 6 0.17 0.18 -0.04 -0.09 -0.05 0.00 0.00 0.03 0.00 4 1 0.31 0.31 -0.15 0.17 -0.05 -0.00 -0.00 0.05 -0.02 5 1 0.17 0.18 -0.07 -0.32 -0.37 -0.01 0.01 0.04 0.02 6 1 0.17 0.20 0.20 -0.31 0.27 0.01 0.01 0.03 0.02 7 1 -0.31 -0.31 -0.15 0.17 -0.05 0.00 0.00 -0.05 -0.02 8 1 -0.17 -0.20 0.20 -0.31 0.27 -0.01 -0.01 -0.03 0.02 9 1 -0.17 -0.18 -0.07 -0.32 -0.37 0.01 -0.01 -0.04 0.02 10 1 -0.00 0.00 -0.08 0.14 -0.00 -0.00 -0.00 -0.00 -0.03 11 8 -0.00 -0.00 0.23 0.02 0.14 0.00 -0.00 -0.00 -0.05 12 1 0.00 -0.00 -0.11 -0.16 0.06 -0.00 -0.00 -0.00 0.99 4 5 6 A' A" A' Frequencies -- 156.1522 195.6837 246.4242 Red. masses -- 3.2503 1.0358 1.4460 Frc consts -- 0.0467 0.0234 0.0517 IR Inten -- 3.1588 0.0944 20.8401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.10 0.01 0.04 0.00 0.00 -0.05 0.02 -0.01 2 8 -0.14 -0.07 0.00 0.00 0.00 0.00 0.15 0.01 0.00 3 6 -0.07 -0.10 -0.01 -0.04 -0.00 0.00 -0.05 0.02 0.01 4 1 -0.35 -0.11 0.00 0.37 -0.01 0.00 -0.46 0.03 0.00 5 1 0.10 0.14 0.08 -0.25 -0.31 -0.17 0.06 0.19 0.30 6 1 0.10 -0.34 -0.13 -0.24 0.31 0.17 0.06 -0.15 -0.27 7 1 -0.35 -0.11 -0.00 -0.37 0.01 0.00 -0.46 0.03 -0.00 8 1 0.10 -0.34 0.13 0.24 -0.31 0.17 0.06 -0.15 0.27 9 1 0.10 0.14 -0.08 0.25 0.31 -0.17 0.06 0.19 -0.30 10 1 0.22 0.24 -0.00 0.00 -0.00 -0.00 0.08 -0.16 0.00 11 8 0.23 0.23 -0.00 -0.00 -0.00 -0.00 -0.03 -0.03 0.00 12 1 0.23 0.23 0.00 -0.00 -0.00 0.03 -0.19 -0.10 -0.00 7 8 9 A' A' A" Frequencies -- 345.8906 417.3260 645.8316 Red. masses -- 1.0922 2.3059 1.0335 Frc consts -- 0.0770 0.2366 0.2540 IR Inten -- 94.2415 8.6816 70.9261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 -0.07 0.17 -0.01 -0.02 -0.01 2 8 0.06 -0.00 0.00 0.02 0.19 -0.00 -0.00 -0.00 -0.01 3 6 -0.01 -0.01 -0.01 0.00 -0.07 -0.17 0.01 0.02 -0.01 4 1 -0.05 -0.02 0.00 -0.01 -0.34 0.04 0.01 0.02 -0.02 5 1 -0.02 -0.02 0.03 -0.01 -0.10 -0.38 0.01 0.02 -0.01 6 1 -0.02 -0.00 -0.07 0.00 -0.09 -0.40 0.01 0.01 0.02 7 1 -0.05 -0.02 -0.00 -0.01 -0.34 -0.04 -0.01 -0.02 -0.02 8 1 -0.02 -0.00 0.07 0.00 -0.09 0.40 -0.01 -0.01 0.02 9 1 -0.02 -0.02 -0.03 -0.01 -0.10 0.38 -0.01 -0.02 -0.01 10 1 -0.46 0.48 -0.00 0.03 -0.06 0.00 -0.00 0.00 1.00 11 8 -0.04 -0.02 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.03 12 1 0.66 0.30 -0.00 -0.08 -0.04 -0.00 0.00 0.00 -0.01 10 11 12 A' A" A" Frequencies -- 919.1818 1103.1154 1160.7359 Red. masses -- 4.3099 2.4219 1.2160 Frc consts -- 2.1455 1.7364 0.9653 IR Inten -- 52.7332 75.9663 0.1969 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 -0.29 -0.00 -0.17 -0.10 -0.10 0.00 -0.01 2 8 0.00 0.27 0.00 -0.00 -0.00 0.20 -0.00 -0.00 0.01 3 6 0.00 -0.13 0.29 0.00 0.17 -0.10 0.10 -0.00 -0.01 4 1 -0.00 -0.34 0.46 -0.00 -0.32 0.31 -0.21 0.02 -0.02 5 1 -0.01 -0.12 0.08 -0.05 0.05 -0.34 -0.12 -0.29 0.37 6 1 -0.00 -0.11 0.06 0.05 0.05 -0.34 -0.12 0.29 -0.34 7 1 -0.00 -0.34 -0.46 0.00 0.32 0.31 0.21 -0.02 -0.02 8 1 -0.00 -0.11 -0.06 -0.05 -0.05 -0.34 0.12 -0.29 -0.34 9 1 -0.01 -0.12 -0.08 0.05 -0.05 -0.34 0.12 0.29 0.37 10 1 -0.01 -0.00 -0.00 -0.00 0.00 -0.03 -0.00 0.00 0.02 11 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 12 1 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 14 15 A" A' A' Frequencies -- 1181.9150 1192.3754 1269.2949 Red. masses -- 2.0216 1.3507 1.5795 Frc consts -- 1.6638 1.1314 1.4993 IR Inten -- 68.3604 5.3501 6.6947 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.14 -0.10 0.00 -0.00 -0.00 -0.12 0.05 2 8 -0.00 -0.00 0.19 0.09 -0.00 0.00 0.01 0.12 -0.00 3 6 -0.01 -0.02 -0.14 -0.10 0.00 0.00 -0.00 -0.12 -0.05 4 1 0.02 0.32 -0.41 0.20 -0.01 0.01 0.01 0.31 -0.40 5 1 0.05 0.07 0.27 0.13 0.29 -0.35 0.10 0.06 0.30 6 1 -0.03 0.03 0.33 0.14 -0.30 0.33 -0.08 0.04 0.33 7 1 -0.02 -0.32 -0.41 0.20 -0.01 -0.01 0.01 0.31 0.40 8 1 0.03 -0.03 0.33 0.14 -0.30 -0.33 -0.08 0.04 -0.33 9 1 -0.05 -0.07 0.27 0.13 0.29 0.35 0.10 0.06 -0.30 10 1 -0.00 0.00 -0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 16 17 18 A" A" A' Frequencies -- 1460.2976 1482.8212 1487.4454 Red. masses -- 1.1188 1.0428 1.1471 Frc consts -- 1.4057 1.3510 1.4953 IR Inten -- 1.2014 0.0677 0.7276 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 -0.05 0.04 -0.00 0.00 -0.01 -0.02 -0.08 2 8 -0.00 0.00 -0.04 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 0.00 0.03 -0.05 -0.04 0.00 0.00 -0.01 -0.02 0.08 4 1 -0.00 -0.33 0.25 0.51 0.01 -0.01 0.06 0.39 -0.28 5 1 -0.12 -0.13 0.36 0.04 0.09 0.32 0.01 -0.04 -0.31 6 1 0.12 -0.13 0.36 0.06 -0.13 -0.33 0.00 -0.06 -0.39 7 1 0.00 0.33 0.25 -0.51 -0.01 -0.01 0.06 0.39 0.28 8 1 -0.12 0.13 0.36 -0.06 0.13 -0.33 0.00 -0.06 0.39 9 1 0.12 0.13 0.36 -0.04 -0.09 0.32 0.01 -0.04 0.31 10 1 -0.00 0.00 -0.02 0.00 -0.00 0.01 0.01 -0.02 -0.00 11 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 12 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.01 -0.00 19 20 21 A' A" A' Frequencies -- 1492.1584 1495.0891 1510.9040 Red. masses -- 1.0491 1.0490 1.0569 Frc consts -- 1.3763 1.3815 1.4216 IR Inten -- 17.7125 12.8116 4.9212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.01 0.00 0.04 -0.02 -0.00 -0.04 -0.01 2 8 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.03 -0.00 3 6 -0.04 0.00 -0.01 -0.00 -0.04 -0.02 -0.00 -0.04 0.01 4 1 0.51 -0.04 0.03 0.02 -0.21 0.14 0.01 -0.09 0.07 5 1 0.04 0.11 0.36 0.28 0.37 0.09 0.29 0.39 -0.09 6 1 0.05 -0.12 -0.28 -0.26 0.37 0.06 -0.28 0.39 -0.10 7 1 0.51 -0.04 -0.03 -0.02 0.21 0.14 0.01 -0.09 -0.07 8 1 0.05 -0.12 0.28 0.26 -0.37 0.06 -0.28 0.39 0.10 9 1 0.04 0.11 -0.36 -0.28 -0.37 0.09 0.29 0.39 0.09 10 1 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 11 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.00 22 23 24 A' A" A' Frequencies -- 1643.8529 2984.5304 2992.7959 Red. masses -- 1.0773 1.0345 1.0358 Frc consts -- 1.7152 5.4290 5.4660 IR Inten -- 42.0069 46.7962 63.5894 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.03 0.01 -0.00 -0.03 -0.01 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 -0.03 0.01 -0.00 -0.03 0.01 4 1 0.00 -0.01 0.01 -0.00 -0.13 -0.15 -0.00 -0.12 -0.15 5 1 0.01 0.01 0.01 -0.39 0.26 -0.01 -0.39 0.27 -0.02 6 1 -0.00 0.01 0.00 0.41 0.27 -0.01 0.41 0.27 -0.02 7 1 0.00 -0.01 -0.01 0.00 0.13 -0.15 -0.00 -0.12 0.15 8 1 -0.00 0.01 -0.00 -0.41 -0.27 -0.01 0.41 0.27 0.02 9 1 0.01 0.01 -0.01 0.39 -0.26 -0.01 -0.39 0.27 0.02 10 1 0.49 -0.58 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 11 8 -0.07 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 0.59 0.27 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 25 26 27 A' A" A" Frequencies -- 3036.9696 3041.6709 3123.4924 Red. masses -- 1.1044 1.1068 1.0976 Frc consts -- 6.0017 6.0332 6.3090 IR Inten -- 93.5466 0.0016 18.6694 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 0.07 -0.00 -0.00 0.00 0.05 -0.04 2 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.07 0.00 -0.00 -0.07 0.00 -0.00 -0.00 -0.05 -0.04 4 1 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.43 0.52 5 1 0.41 -0.30 0.01 0.41 -0.30 0.01 -0.11 0.07 -0.01 6 1 0.40 0.28 -0.01 0.40 0.28 -0.01 0.11 0.06 -0.01 7 1 -0.02 0.00 -0.00 0.02 -0.00 0.00 -0.01 -0.43 0.52 8 1 0.40 0.28 0.01 -0.40 -0.28 -0.01 -0.11 -0.06 -0.01 9 1 0.41 -0.30 -0.01 -0.41 0.30 0.01 0.11 -0.07 -0.01 10 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 12 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 29 30 A' A' A' Frequencies -- 3124.4564 3648.1469 3882.0654 Red. masses -- 1.0986 1.0575 1.0710 Frc consts -- 6.3189 8.2923 9.5095 IR Inten -- 15.3377 476.3049 84.7843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.05 0.04 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 -0.05 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 4 1 0.01 0.44 0.52 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 1 -0.11 0.07 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 1 0.11 0.06 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 7 1 0.01 0.44 -0.52 0.00 -0.00 0.00 -0.00 -0.00 0.00 8 1 0.11 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 9 1 -0.11 0.07 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.72 0.65 0.00 0.17 0.11 -0.00 11 8 -0.00 -0.00 -0.00 -0.05 -0.03 -0.00 0.01 -0.06 0.00 12 1 0.00 -0.00 0.00 0.06 -0.20 0.00 -0.39 0.90 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 64.05243 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 193.541293 536.887715 685.488711 X 0.596376 0.000000 0.802705 Y 0.802705 0.000000 -0.596376 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.44752 0.16133 0.12635 Rotational constants (GHZ): 9.32484 3.36149 2.63278 Zero-point vibrational energy 271860.9 (Joules/Mol) 64.97632 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.08 68.82 169.64 224.67 281.55 (Kelvin) 354.55 497.66 600.44 929.21 1322.50 1587.14 1670.04 1700.51 1715.56 1826.23 2101.04 2133.45 2140.10 2146.88 2151.10 2173.85 2365.14 4294.07 4305.97 4369.52 4376.29 4494.01 4495.40 5248.87 5585.43 Zero-point correction= 0.103546 (Hartree/Particle) Thermal correction to Energy= 0.111427 Thermal correction to Enthalpy= 0.112371 Thermal correction to Gibbs Free Energy= 0.071205 Sum of electronic and zero-point Energies= -231.445465 Sum of electronic and thermal Energies= -231.437584 Sum of electronic and thermal Enthalpies= -231.436640 Sum of electronic and thermal Free Energies= -231.477806 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 69.922 23.406 86.641 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.390 Rotational 0.889 2.981 25.769 Vibrational 68.144 17.445 22.482 Vibration 1 0.595 1.979 5.016 Vibration 2 0.595 1.978 4.905 Vibration 3 0.608 1.934 3.134 Vibration 4 0.620 1.896 2.596 Vibration 5 0.636 1.846 2.173 Vibration 6 0.661 1.769 1.756 Vibration 7 0.724 1.584 1.185 Vibration 8 0.780 1.433 0.901 Q Log10(Q) Ln(Q) Total Bot 0.176920D-32 -32.752223 -75.414781 Total V=0 0.751189D+15 14.875749 34.252679 Vib (Bot) 0.919063D-45 -45.036655 -103.700730 Vib (Bot) 1 0.457210D+01 0.660115 1.519972 Vib (Bot) 2 0.432285D+01 0.635770 1.463915 Vib (Bot) 3 0.173405D+01 0.239063 0.550462 Vib (Bot) 4 0.129618D+01 0.112666 0.259424 Vib (Bot) 5 0.102063D+01 0.008869 0.020421 Vib (Bot) 6 0.793348D+00 -0.100536 -0.231493 Vib (Bot) 7 0.534820D+00 -0.271792 -0.625824 Vib (Bot) 8 0.421606D+00 -0.375093 -0.863683 Vib (V=0) 0.390227D+03 2.591318 5.966730 Vib (V=0) 1 0.509936D+01 0.707515 1.629114 Vib (V=0) 2 0.485167D+01 0.685891 1.579323 Vib (V=0) 3 0.230470D+01 0.362615 0.834951 Vib (V=0) 4 0.188928D+01 0.276296 0.636194 Vib (V=0) 5 0.163652D+01 0.213923 0.492575 Vib (V=0) 6 0.143776D+01 0.157688 0.363089 Vib (V=0) 7 0.123214D+01 0.090661 0.208755 Vib (V=0) 8 0.115403D+01 0.062216 0.143258 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201492D+08 7.304257 16.818674 Rotational 0.955376D+05 4.980174 11.467275 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027216 0.000078060 0.000223749 2 8 0.000300760 -0.000014459 -0.000200978 3 6 -0.000217137 0.000078060 -0.000060464 4 1 0.000039917 0.000025385 0.000153617 5 1 0.000030222 0.000029839 -0.000043859 6 1 -0.000014664 -0.000126058 0.000037292 7 1 -0.000126656 0.000025385 -0.000095655 8 1 -0.000040065 -0.000126058 -0.000000720 9 1 0.000052085 0.000029839 -0.000011142 10 1 -0.000003133 -0.000007782 0.000002094 11 8 0.000006005 0.000007147 -0.000004013 12 1 -0.000000118 0.000000643 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300760 RMS 0.000097061 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000172882 RMS 0.000065598 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 --- 0.00050 0.00061 0.00219 0.00472 0.00602 Eigenvalues --- 0.00700 0.01106 0.01872 0.06267 0.06317 Eigenvalues --- 0.06330 0.06382 0.12508 0.13384 0.14185 Eigenvalues --- 0.14940 0.17642 0.17706 0.18753 0.19730 Eigenvalues --- 0.31986 0.31996 0.32094 0.32296 0.34038 Eigenvalues --- 0.34192 0.37109 0.37812 0.50193 0.54121 Angle between quadratic step and forces= 76.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00222528 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 ClnCor: largest displacement from symmetrization is 9.16D-06 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68409 -0.00012 0.00000 -0.00068 -0.00068 2.68341 R2 2.05706 0.00015 0.00000 0.00042 0.00041 2.05747 R3 2.07183 -0.00012 0.00000 -0.00029 -0.00028 2.07155 R4 2.07156 0.00000 0.00000 0.00008 0.00008 2.07164 R5 2.68409 -0.00012 0.00000 -0.00068 -0.00068 2.68341 R6 3.58618 -0.00000 0.00000 -0.00006 -0.00006 3.58612 R7 2.05706 0.00015 0.00000 0.00042 0.00041 2.05747 R8 2.07156 0.00000 0.00000 0.00008 0.00008 2.07164 R9 2.07183 -0.00012 0.00000 -0.00029 -0.00028 2.07155 R10 1.83915 -0.00001 0.00000 -0.00003 -0.00003 1.83912 R11 1.81809 0.00000 0.00000 0.00000 0.00000 1.81809 A1 1.87113 0.00009 0.00000 0.00056 0.00057 1.87170 A2 1.93288 0.00004 0.00000 0.00037 0.00037 1.93325 A3 1.93865 -0.00001 0.00000 0.00006 0.00006 1.93871 A4 1.90893 -0.00005 0.00000 -0.00032 -0.00032 1.90861 A5 1.90630 -0.00000 0.00000 0.00015 0.00015 1.90645 A6 1.90542 -0.00006 0.00000 -0.00081 -0.00081 1.90461 A7 1.96592 0.00017 0.00000 0.00118 0.00118 1.96710 A8 1.98249 -0.00007 0.00000 0.00075 0.00075 1.98324 A9 1.98249 -0.00007 0.00000 0.00075 0.00075 1.98324 A10 1.87113 0.00009 0.00000 0.00056 0.00057 1.87170 A11 1.93865 -0.00001 0.00000 0.00006 0.00006 1.93871 A12 1.93288 0.00004 0.00000 0.00037 0.00037 1.93325 A13 1.90630 -0.00000 0.00000 0.00015 0.00015 1.90645 A14 1.90893 -0.00005 0.00000 -0.00032 -0.00032 1.90861 A15 1.90542 -0.00006 0.00000 -0.00081 -0.00081 1.90461 A16 1.83969 -0.00000 0.00000 -0.00005 -0.00005 1.83965 A17 3.13240 -0.00000 0.00000 0.00019 0.00019 3.13259 A18 3.28562 0.00001 0.00000 -0.00170 -0.00170 3.28391 D1 3.13174 0.00001 0.00000 -0.00079 -0.00079 3.13095 D2 0.84650 0.00001 0.00000 -0.00368 -0.00367 0.84282 D3 -1.07009 0.00002 0.00000 -0.00062 -0.00062 -1.07071 D4 2.92785 0.00002 0.00000 -0.00351 -0.00351 2.92434 D5 1.05030 -0.00004 0.00000 -0.00135 -0.00135 1.04894 D6 -1.23495 -0.00004 0.00000 -0.00424 -0.00424 -1.23919 D7 -3.13174 -0.00001 0.00000 0.00079 0.00079 -3.13095 D8 -1.05030 0.00004 0.00000 0.00135 0.00135 -1.04894 D9 1.07009 -0.00002 0.00000 0.00062 0.00062 1.07071 D10 -0.84650 -0.00001 0.00000 0.00368 0.00367 -0.84282 D11 1.23495 0.00004 0.00000 0.00424 0.00424 1.23919 D12 -2.92785 -0.00002 0.00000 0.00351 0.00351 -2.92434 D13 -2.01677 0.00006 0.00000 0.00168 0.00168 -2.01508 D14 2.01677 -0.00006 0.00000 -0.00168 -0.00168 2.01508 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.005075 0.001800 NO RMS Displacement 0.002225 0.001200 NO Predicted change in Energy=-5.237441D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.42 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.0888 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.0962 -DE/DX = -0.0001 ! ! R4 R(1,9) 1.0963 -DE/DX = 0.0 ! ! R5 R(2,3) 1.42 -DE/DX = -0.0001 ! ! R6 R(2,10) 1.8977 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0888 -DE/DX = 0.0001 ! ! R8 R(3,5) 1.0963 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0962 -DE/DX = -0.0001 ! ! R10 R(10,11) 0.9732 -DE/DX = 0.0 ! ! R11 R(11,12) 0.9621 -DE/DX = 0.0 ! ! A1 A(2,1,7) 107.2404 -DE/DX = 0.0001 ! ! A2 A(2,1,8) 110.7669 -DE/DX = 0.0 ! ! A3 A(2,1,9) 111.0799 -DE/DX = 0.0 ! ! A4 A(7,1,8) 109.3554 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.2316 -DE/DX = 0.0 ! ! A6 A(8,1,9) 109.1259 -DE/DX = -0.0001 ! ! A7 A(1,2,3) 112.7063 -DE/DX = 0.0002 ! ! A8 A(1,2,10) 113.6312 -DE/DX = -0.0001 ! ! A9 A(3,2,10) 113.6312 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 107.2404 -DE/DX = 0.0001 ! ! A11 A(2,3,5) 111.0799 -DE/DX = 0.0 ! ! A12 A(2,3,6) 110.7669 -DE/DX = 0.0 ! ! A13 A(4,3,5) 109.2316 -DE/DX = 0.0 ! ! A14 A(4,3,6) 109.3554 -DE/DX = 0.0 ! ! A15 A(5,3,6) 109.1259 -DE/DX = -0.0001 ! ! A16 A(10,11,12) 105.404 -DE/DX = 0.0 ! ! A17 L(2,10,11,4,-1) 179.4841 -DE/DX = 0.0 ! ! A18 L(2,10,11,4,-2) 188.1543 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.3905 -DE/DX = 0.0 ! ! D2 D(7,1,2,10) 48.2901 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -61.3472 -DE/DX = 0.0 ! ! D4 D(8,1,2,10) 167.5524 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) 60.1 -DE/DX = 0.0 ! ! D6 D(9,1,2,10) -71.0004 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.3905 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -60.1 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 61.3472 -DE/DX = 0.0 ! ! D10 D(10,2,3,4) -48.2901 -DE/DX = 0.0 ! ! D11 D(10,2,3,5) 71.0004 -DE/DX = 0.0 ! ! D12 D(10,2,3,6) -167.5524 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) -115.4558 -DE/DX = 0.0001 ! ! D14 D(3,2,11,12) 115.4558 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.112429D+01 0.285767D+01 0.953216D+01 x 0.521368D+00 0.132519D+01 0.442035D+01 y 0.933183D+00 0.237192D+01 0.791186D+01 z -0.348397D+00 -0.885536D+00 -0.295383D+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 0.405029D+02 0.600191D+01 0.667803D+01 aniso 0.717057D+01 0.106257D+01 0.118227D+01 xx 0.417217D+02 0.618252D+01 0.687898D+01 yx 0.249550D+01 0.369796D+00 0.411453D+00 yy 0.373780D+02 0.553885D+01 0.616280D+01 zx 0.829916D+00 0.122981D+00 0.136835D+00 zy -0.166758D+01 -0.247110D+00 -0.274947D+00 zz 0.424091D+02 0.628437D+01 0.699231D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00155261 -0.00327591 -0.00919455 8 1.24579874 -2.23036494 -0.83898227 6 3.79527510 -2.35678189 -0.00919455 1 4.58998890 -4.10411276 -0.74861398 1 4.89218328 -0.75194858 -0.72519511 1 3.89328276 -2.37879752 2.06020345 1 -1.91999956 -0.06882386 -0.74861398 1 -0.06486853 0.07470668 2.06020345 1 0.94778684 1.69302952 -0.72519511 1 0.84315743 -2.87993189 -4.34278677 8 0.73634161 -3.05225407 -6.17072979 1 -0.20952910 -4.57819372 -6.45757555 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.112429D+01 0.285767D+01 0.953216D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.112429D+01 0.285767D+01 0.953216D+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 0.405029D+02 0.600191D+01 0.667803D+01 aniso 0.717057D+01 0.106257D+01 0.118227D+01 xx 0.413664D+02 0.612987D+01 0.682040D+01 yx -0.257670D+01 -0.381827D+00 -0.424840D+00 yy 0.388067D+02 0.575056D+01 0.639837D+01 zx 0.152166D+01 0.225486D+00 0.250888D+00 zy 0.245484D+01 0.363769D+00 0.404748D+00 zz 0.413356D+02 0.612530D+01 0.681531D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C2H8O2\ESSELMAN\03-Jul- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C2H8O2 dimethyl ether water dimer\\0,1\C,-0.0034524152,-0 .0029752764,0.0025656012\O,-0.0016784747,-0.0027169864,1.4229256496\C, 1.3099267592,-0.0029752767,1.9680105277\H,1.2082753324,-0.0129920972,3 .0517543613\H,1.8689341312,-0.8906118534,1.6497124555\H,1.8576726007,0 .8962416672,1.6623876708\H,-1.0436264952,-0.0129920968,-0.3181704162\H ,0.4884891996,0.8962416675,-0.3865671335\H,0.5045087393,-0.8906118531, -0.3921220858\H,-1.1405895826,-1.3161218708,2.1839859622\O,-1.66319831 19,-2.0591646866,2.5332114287\H,-2.3892275391,-1.655281508,3.018369600 4\\Version=ES64L-G16RevC.01\State=1-A'\HF=-231.5490116\RMSD=3.189e-09\ RMSF=9.706e-05\ZeroPoint=0.1035463\Thermal=0.1114272\ETot=-231.4375844 \HTot=-231.4366402\GTot=-231.4778061\Dipole=0.5213684,0.9331834,-0.348 3966\DipoleDeriv=0.2227589,-0.0100052,-0.0458779,-0.0073995,0.3661357, -0.0006442,0.0427395,-0.0449681,0.8343366,-0.8811245,-0.0970177,-0.143 5765,-0.0959401,-0.5078606,0.0641106,-0.1435764,0.0648306,-1.0000409,0 .7459163,0.0377184,0.2593905,-0.002236,0.3661358,0.0070829,0.1707732,0 .0264492,0.3111792,0.03491,0.0018507,0.020708,0.0046041,0.0851091,0.00 17946,-0.0292447,-0.0018709,-0.1161097,-0.051314,0.0435454,-0.042988,0 .1199302,-0.0969946,-0.0398888,0.0473509,-0.0840252,0.0289467,-0.05862 15,-0.0639835,-0.0364673,-0.1256962,-0.1137826,0.0381452,0.0470549,0.0 835471,0.0343328,-0.0909839,0.0024367,-0.0813802,0.0001035,0.0851091,- 0.0049404,-0.0314275,-0.0009941,0.0097842,0.0169824,-0.1016707,0.07836 41,-0.0833355,-0.1137826,0.1015371,-0.0051581,0.0271489,-0.0412711,0.0 156549,0.0942926,0.0750842,0.0827402,-0.0969946,-0.0955427,-0.0152547, -0.008083,-0.0380222,0.4839784,0.205047,-0.1421327,0.2239547,0.3544241 ,-0.1496544,-0.1421327,-0.1370196,0.3662578,-0.6897738,-0.1732769,0.00 07119,-0.2066809,-0.5283196,0.1381114,0.0007119,0.1157897,-0.6891841,0 .2516168,0.0610633,0.0581638,0.0899554,0.2008206,-0.0601114,0.0581638, -0.0408046,0.2997907\Polar=41.7216797,2.495504,37.3780033,0.8299158,-1 .6675832,42.4090527\Quadrupole=2.4995895,-4.4584167,1.9588272,-1.59110 18,-0.6529018,1.0632299\PG=CS [SG(H2O2),X(C2H6)]\NImag=0\\0.61478901,0 .00134591,0.55769784,0.01439990,-0.00028276,0.44442016,-0.09142445,-0. 00182115,-0.01384462,0.36834227,-0.00179046,-0.06287159,-0.00001880,0. 00725943,0.10480959,0.03076447,-0.00057477,-0.21721108,0.06896625,-0.0 0485101,0.42546318,-0.00691197,0.00046127,-0.01117426,-0.20477813,-0.0 0066768,-0.06078690,0.45918003,0.00011926,-0.00365539,-0.00044987,-0.0 0016575,-0.06287159,0.00190249,0.00077620,0.55769784,-0.04466186,0.000 06194,-0.03003495,-0.01617781,0.00166142,-0.10385741,-0.05004123,-0.00 113531,0.60002914,-0.00578640,-0.00002609,-0.00066561,-0.00349677,0.00 030704,-0.04240021,-0.05288364,-0.00049420,0.04498981,0.06249466,-0.00 003169,0.00005887,-0.00002695,-0.00002561,0.00020445,-0.00014792,-0.00 030617,-0.05054571,0.00262705,0.00035354,0.04637643,-0.00323716,-0.000 01680,0.00177442,-0.00519927,0.00000088,-0.01492590,0.03162502,0.00217 534,-0.31282260,-0.02795556,-0.00253656,0.34072878,0.00067388,0.000738 14,0.00551576,-0.03561333,0.02627837,-0.00048130,-0.09997036,0.0912040 4,0.03534787,-0.00019167,0.00306324,0.00227925,0.12424316,-0.00075524, 0.00124588,-0.00063437,0.00449021,0.00721138,0.00342074,0.09497695,-0. 21982169,-0.06388784,-0.00158280,0.00156091,0.00025055,-0.10909208,0.2 3177801,-0.00163347,0.00335437,0.00372906,-0.01259435,0.01173519,0.002 84933,0.03866378,-0.06483336,-0.07789160,0.01452967,-0.02651845,-0.007 32215,-0.03605447,0.06862315,0.07433373,0.00062610,-0.00089906,0.00525 243,-0.03559473,-0.02762999,-0.00026827,-0.09707332,-0.09007910,0.0331 7435,-0.00023392,-0.00305175,0.00220225,0.00968652,0.01178035,-0.00414 246,0.12130829,0.00071799,0.00121383,0.00076094,-0.00494574,0.00685613 ,-0.00350115,-0.09359935,-0.22367461,0.06204480,0.00137837,0.00111195, -0.00004890,-0.01152528,-0.02127874,0.00893351,0.10799513,0.23623464,- 0.00149453,-0.00326108,0.00351398,-0.01258004,-0.01198888,0.00275786,0 .03660880,0.06314443,-0.07588377,0.01421744,0.02674870,-0.00668428,-0. 00424270,-0.00929110,0.00389100,-0.03357584,-0.06664871,0.07216067,-0. 30185296,-0.00219890,-0.07147870,0.00357356,0.00011666,-0.00227129,0.0 0204720,0.00000554,0.00000691,0.00003505,-0.00001211,-0.00000827,0.000 17494,-0.00017286,0.00017809,0.00015552,0.00016131,0.00017821,0.319762 16,-0.00254430,-0.05054571,-0.00072227,0.00012687,0.00020445,0.0000802 6,0.00001278,0.00005887,0.00003959,0.00000817,0.00051699,0.00001649,-0 .00035268,0.00025943,-0.00011869,0.00035366,0.00026503,0.00011927,0.00 247882,0.04637643,-0.05811391,-0.00037572,-0.06385328,-0.03947223,-0.0 0028402,-0.02199623,0.00257846,0.00003054,-0.00605918,-0.00197636,-0.0 0001386,-0.00078683,-0.00017463,0.00034511,0.00002278,-0.00016738,-0.0 0036342,0.00002917,0.07858462,0.00064388,0.08346128,-0.10365396,-0.092 80502,0.03388361,0.00168522,0.00050509,0.00285842,0.00176281,0.0026689 5,-0.00102379,0.00004384,0.00002512,0.00013196,-0.00003648,-0.00009524 ,0.00004413,0.00077272,-0.00055612,0.00095654,-0.01154433,-0.02588101, 0.00953355,0.10309346,-0.09313595,-0.22367461,0.06273827,0.00134245,0. 00685613,0.00590900,-0.00042833,0.00121383,-0.00095450,0.00039749,0.00 026503,-0.00000998,-0.00006381,-0.00062128,-0.00015065,0.00088654,-0.0 0022327,0.00096906,0.00057256,0.00111195,-0.00125478,0.10289753,0.2362 3464,0.03044916,0.05906515,-0.06930313,0.01517018,0.03011469,-0.034522 09,0.00572316,0.00207838,0.00237727,-0.00021363,-0.00037238,0.00014085 ,-0.00073155,-0.00012943,-0.00033256,-0.00108681,-0.00118986,0.0007187 8,-0.00248164,-0.00741482,0.00462613,-0.04111901,-0.07427716,0.0903754 9,-0.10728673,0.09479586,0.03563391,0.00184094,-0.00078785,0.00291630, 0.00190943,-0.00281671,-0.00112180,0.00004384,-0.00002528,0.00012379,0 .00080541,0.00058410,0.00102248,-0.00004622,0.00011477,0.00004010,-0.0 1222023,0.02567268,0.00954837,0.00770356,-0.01266346,-0.00496365,0.107 13043,0.09536583,-0.21982169,-0.06330588,-0.00144245,0.00721138,-0.005 45736,0.00029713,0.00124588,0.00094049,-0.00038499,0.00025943,0.000027 66,-0.00087410,-0.00024544,-0.00099419,0.00008314,-0.00062128,0.000137 51,-0.00083708,0.00156091,0.00136650,0.01309143,-0.02127874,-0.0073290 9,-0.10514144,0.23177801,0.03231799,-0.05945829,-0.07057523,0.01502934 ,-0.02876885,-0.03460495,0.00602743,-0.00196540,0.00249351,-0.00022893 ,0.00037125,0.00015389,-0.00117331,0.00118798,0.00074295,-0.00073558,0 .00011659,-0.00032282,-0.00270205,0.00731610,0.00470641,-0.00506389,0. 00723026,0.00587397,-0.04314123,0.07453520,0.09144647,0.00209081,0.001 05596,0.00539187,-0.00074702,0.00381890,-0.00440211,-0.00522492,-0.001 20521,-0.00148989,-0.00001094,-0.00031486,-0.00007308,0.00009668,-0.00 031751,0.00014873,0.00090962,0.00057656,-0.00014766,-0.00031596,0.0002 4390,-0.00074717,0.00021465,0.00037543,-0.00168262,0.00014943,-0.00036 902,-0.00045431,0.17446665,0.00162937,0.00163380,0.00467974,0.00239834 ,-0.00392383,-0.00160266,-0.00370024,0.00163380,-0.00329591,-0.0000572 2,0.00017619,0.00029039,0.00116944,-0.00032914,-0.00015752,0.00153121, 0.00024824,0.00025294,-0.00029019,0.00017619,-0.00005824,0.00035217,0. 00024824,-0.00151148,0.00059298,-0.00032914,-0.00102019,0.17479737,0.2 9262646,0.00153972,0.00174176,-0.00360903,-0.00440211,-0.00255192,-0.0 0439305,0.00236226,-0.00164203,0.00370671,-0.00062085,-0.00039438,-0.0 0065564,-0.00047616,0.00026792,0.00002289,-0.00139482,-0.00016758,-0.0 0054330,-0.00019939,0.00044180,-0.00035062,-0.00043546,-0.00046857,0.0 0015167,0.00017058,0.00019084,-0.00002987,-0.10620770,-0.11680573,0.08 650072,-0.00139685,-0.00065632,-0.00323860,-0.00392251,-0.00673500,0.0 0541448,0.00199603,-0.00011001,0.00083954,0.00014852,0.00037558,0.0001 7224,0.00006333,0.00019733,-0.00010971,-0.00055730,-0.00034462,0.00011 448,0.00019576,-0.00010120,0.00039751,-0.00007048,-0.00022031,0.000984 84,-0.00003868,0.00022326,0.00020889,-0.15245122,-0.19610520,0.0969853 4,0.45803824,-0.00090670,-0.00124031,-0.00254419,-0.00655745,-0.001929 62,0.00438192,0.00200368,-0.00124031,0.00181114,0.00017321,-0.00002175 ,-0.00013163,-0.00057216,0.00024172,0.00015462,-0.00091346,-0.00014423 ,-0.00016849,0.00018789,-0.00002175,-0.00010967,-0.00019383,-0.0001442 3,0.00090842,-0.00036177,0.00024172,0.00046947,-0.15003364,-0.30523691 ,0.10025774,0.02631311,0.43965100,-0.00056552,-0.00015273,0.00100253,0 .00541448,0.00450056,0.00056201,-0.00183353,0.00066482,-0.00239035,0.0 0037795,0.00026507,0.00043171,0.00025114,-0.00015993,0.00000239,0.0007 8324,0.00009575,0.00038477,0.00019181,-0.00044842,0.00038447,0.0003160 8,0.00028176,-0.00010204,-0.00015195,-0.00012113,0.00010441,0.09698534 ,0.13104437,-0.07212366,-0.30339314,-0.01758334,0.20675457,0.00013353, 0.00000942,0.00032431,0.00013495,-0.00067454,-0.00030984,-0.00005315,0 .00009698,0.00015791,-0.00016257,-0.00005001,-0.00006118,0.00006793,-0 .00001320,-0.00005243,0.00004671,0.00002698,-0.00007481,-0.00001071,-0 .00001769,0.00000916,0.00002899,0.00003986,-0.00004845,0.00000883,-0.0 0001172,-0.00008437,-0.01917779,0.01768197,0.01267858,-0.30200484,0.13 086112,0.20162411,0.32098812,-0.00001402,-0.00004091,-0.00019388,-0.00 065915,-0.00175687,0.00044047,0.00017376,-0.00004091,0.00008713,-0.000 07252,0.00003722,-0.00001744,0.00002687,-0.00000106,-0.00002798,-0.000 05668,0.00001231,-0.00001366,-0.00001164,0.00003722,0.00007368,-0.0000 0907,0.00001231,0.00005759,0.00003613,-0.00000106,-0.00001411,-0.02862 788,0.01307611,0.01913015,0.17716337,-0.13015533,-0.11838678,-0.147949 18,0.11882097,0.00023522,-0.00010107,0.00014655,-0.00030984,0.00045075 ,-0.00012167,0.00024700,0.00002997,0.00033323,-0.00005372,-0.00000157, -0.00003225,-0.00005990,0.00000722,-0.00004782,-0.00004111,-0.00003197 ,-0.00002205,0.00000170,0.00004680,-0.00018412,-0.00008215,-0.00001270 ,-0.00000433,-0.00007690,0.00000944,0.00001127,0.01267858,-0.01181572, -0.00867682,0.20162411,-0.08744599,-0.13501080,-0.21416301,0.09886483, 0.14360881\\0.00002722,-0.00007806,-0.00022375,-0.00030076,0.00001446, 0.00020098,0.00021714,-0.00007806,0.00006046,-0.00003992,-0.00002539,- 0.00015362,-0.00003022,-0.00002984,0.00004386,0.00001466,0.00012606,-0 .00003729,0.00012666,-0.00002539,0.00009566,0.00004006,0.00012606,0.00 000072,-0.00005208,-0.00002984,0.00001114,0.00000313,0.00000778,-0.000 00209,-0.00000601,-0.00000715,0.00000401,0.00000012,-0.00000064,-0.000 00008\\\@ The archive entry for this job was punched. WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 4 minutes 43.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 18.3 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 3 20:32:33 2026.