Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513618/Gau-23465.inp" -scrdir="/scratch/webmo-13362/513618/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 23466. 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 6-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- C5H10O pentanal enol tautomer ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 1.39484 -0.58668 -0.25491 C 2.43694 -0.02466 0.72379 C 3.80117 -0.61161 0.46048 C 4.86935 0.1048 0.08152 H 4.78395 1.19575 -0.05511 O 6.09846 -0.41822 -0.15906 H 6.69525 0.30505 -0.41348 H 3.91225 -1.7018 0.58791 H 2.46626 1.08678 0.6371 H 2.14712 -0.26602 1.77335 H 1.34726 -1.69807 -0.15824 H 1.70556 -0.35624 -1.30238 H -0.74645 -0.41744 -0.71505 H -0.35131 -0.23336 1.03152 H 0.00115 1.10788 -0.12048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5345 estimate D2E/DX2 ! ! R2 R(1,14) 1.1148 estimate D2E/DX2 ! ! R3 R(1,15) 1.1144 estimate D2E/DX2 ! ! R4 R(1,16) 1.1144 estimate D2E/DX2 ! ! R5 R(2,3) 1.5361 estimate D2E/DX2 ! ! R6 R(2,12) 1.1166 estimate D2E/DX2 ! ! R7 R(2,13) 1.1166 estimate D2E/DX2 ! ! R8 R(3,4) 1.5083 estimate D2E/DX2 ! ! R9 R(3,10) 1.1152 estimate D2E/DX2 ! ! R10 R(3,11) 1.1153 estimate D2E/DX2 ! ! R11 R(4,5) 1.3408 estimate D2E/DX2 ! ! R12 R(4,9) 1.1032 estimate D2E/DX2 ! ! R13 R(5,6) 1.1028 estimate D2E/DX2 ! ! R14 R(5,7) 1.3572 estimate D2E/DX2 ! ! R15 R(7,8) 0.9716 estimate D2E/DX2 ! ! A1 A(2,1,14) 111.0343 estimate D2E/DX2 ! ! A2 A(2,1,15) 111.1155 estimate D2E/DX2 ! ! A3 A(2,1,16) 111.1727 estimate D2E/DX2 ! ! A4 A(14,1,15) 107.7116 estimate D2E/DX2 ! ! A5 A(14,1,16) 107.6744 estimate D2E/DX2 ! ! A6 A(15,1,16) 107.9732 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.7726 estimate D2E/DX2 ! ! A8 A(1,2,12) 109.1122 estimate D2E/DX2 ! ! A9 A(1,2,13) 109.2607 estimate D2E/DX2 ! ! A10 A(3,2,12) 109.7492 estimate D2E/DX2 ! ! A11 A(3,2,13) 109.4745 estimate D2E/DX2 ! ! A12 A(12,2,13) 107.3669 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.0998 estimate D2E/DX2 ! ! A14 A(2,3,10) 109.4477 estimate D2E/DX2 ! ! A15 A(2,3,11) 110.1282 estimate D2E/DX2 ! ! A16 A(4,3,10) 110.5166 estimate D2E/DX2 ! ! A17 A(4,3,11) 108.3679 estimate D2E/DX2 ! ! A18 A(10,3,11) 107.1974 estimate D2E/DX2 ! ! A19 A(3,4,5) 124.1926 estimate D2E/DX2 ! ! A20 A(3,4,9) 117.0941 estimate D2E/DX2 ! ! A21 A(5,4,9) 118.7129 estimate D2E/DX2 ! ! A22 A(4,5,6) 120.1246 estimate D2E/DX2 ! ! A23 A(4,5,7) 124.4468 estimate D2E/DX2 ! ! A24 A(6,5,7) 115.4286 estimate D2E/DX2 ! ! A25 A(5,7,8) 108.4091 estimate D2E/DX2 ! ! D1 D(14,1,2,3) -179.8821 estimate D2E/DX2 ! ! D2 D(14,1,2,12) -58.3152 estimate D2E/DX2 ! ! D3 D(14,1,2,13) 58.7957 estimate D2E/DX2 ! ! D4 D(15,1,2,3) -60.0202 estimate D2E/DX2 ! ! D5 D(15,1,2,12) 61.5466 estimate D2E/DX2 ! ! D6 D(15,1,2,13) 178.6576 estimate D2E/DX2 ! ! D7 D(16,1,2,3) 60.2649 estimate D2E/DX2 ! ! D8 D(16,1,2,12) -178.1682 estimate D2E/DX2 ! ! D9 D(16,1,2,13) -61.0572 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 179.9645 estimate D2E/DX2 ! ! D11 D(1,2,3,10) -57.7161 estimate D2E/DX2 ! ! D12 D(1,2,3,11) 59.8881 estimate D2E/DX2 ! ! D13 D(12,2,3,4) 58.766 estimate D2E/DX2 ! ! D14 D(12,2,3,10) -178.9145 estimate D2E/DX2 ! ! D15 D(12,2,3,11) -61.3104 estimate D2E/DX2 ! ! D16 D(13,2,3,4) -58.8372 estimate D2E/DX2 ! ! D17 D(13,2,3,10) 63.4823 estimate D2E/DX2 ! ! D18 D(13,2,3,11) -178.9136 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 117.2672 estimate D2E/DX2 ! ! D20 D(2,3,4,9) -62.4928 estimate D2E/DX2 ! ! D21 D(10,3,4,5) -4.4304 estimate D2E/DX2 ! ! D22 D(10,3,4,9) 175.8096 estimate D2E/DX2 ! ! D23 D(11,3,4,5) -121.6169 estimate D2E/DX2 ! ! D24 D(11,3,4,9) 58.6231 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 0.103 estimate D2E/DX2 ! ! D26 D(3,4,5,7) -179.8774 estimate D2E/DX2 ! ! D27 D(9,4,5,6) 179.8593 estimate D2E/DX2 ! ! D28 D(9,4,5,7) -0.121 estimate D2E/DX2 ! ! D29 D(4,5,7,8) -179.7517 estimate D2E/DX2 ! ! D30 D(6,5,7,8) 0.2671 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= 80 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 1.394841 -0.586679 -0.254913 3 6 0 2.436935 -0.024662 0.723788 4 6 0 3.801171 -0.611611 0.460476 5 6 0 4.869353 0.104797 0.081518 6 1 0 4.783950 1.195750 -0.055106 7 8 0 6.098459 -0.418218 -0.159062 8 1 0 6.695250 0.305053 -0.413481 9 1 0 3.912249 -1.701803 0.587907 10 1 0 2.466260 1.086783 0.637099 11 1 0 2.147117 -0.266015 1.773351 12 1 0 1.347259 -1.698070 -0.158235 13 1 0 1.705558 -0.356237 -1.302380 14 1 0 -0.746447 -0.417435 -0.715053 15 1 0 -0.351306 -0.233362 1.031521 16 1 0 0.001152 1.107879 -0.120479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534521 0.000000 3 C 2.542269 1.536125 0.000000 4 C 3.877500 2.510543 1.508304 0.000000 5 C 4.871163 3.558589 2.519112 1.340844 0.000000 6 H 4.931433 3.834454 2.757637 2.120904 1.102787 7 O 6.114852 4.707610 3.786960 2.387208 1.357249 8 H 6.714938 5.377236 4.419880 3.159077 1.902374 9 H 4.306676 2.879443 2.237815 1.103221 2.106248 10 H 2.769374 2.178095 1.115206 2.167424 2.654774 11 H 2.797436 2.186916 1.115270 2.139853 3.226510 12 H 2.173381 1.116602 2.183037 2.754066 3.963957 13 H 2.175322 1.116618 2.179498 2.750358 3.483866 14 H 1.114781 2.196699 3.515459 4.701106 5.696004 15 H 1.114410 2.197447 2.812924 4.208590 5.317155 16 H 1.114411 2.198174 2.815755 4.211211 4.974571 6 7 8 9 10 6 H 0.000000 7 O 2.084139 0.000000 8 H 2.138888 0.971601 0.000000 9 H 3.093403 2.642928 3.574261 0.000000 10 H 2.421303 4.011455 4.427096 3.141579 0.000000 11 H 3.526032 4.401192 5.078766 2.565630 1.795267 12 H 4.493960 4.920561 5.716525 2.671313 3.104855 13 H 3.666177 4.539669 5.111210 3.202065 2.534276 14 H 5.798550 6.867450 7.482766 5.005073 3.796376 15 H 5.440034 6.561336 7.213312 4.531116 3.136404 16 H 4.784052 6.285508 6.748432 4.867525 2.578978 11 12 13 14 15 11 H 0.000000 12 H 2.534083 0.000000 13 H 3.108575 1.799434 0.000000 14 H 3.819397 2.516680 2.522108 0.000000 15 H 2.606433 2.538900 3.113339 1.800150 0.000000 16 H 3.174798 3.112359 2.538804 1.799724 1.802847 16 16 H 0.000000 Stoichiometry C5H10O Framework group C1[X(C5H10O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.037432 0.129146 -0.218500 2 6 0 -1.633539 -0.489841 -0.244861 3 6 0 -0.608627 0.391066 0.485369 4 6 0 0.764762 -0.231514 0.451017 5 6 0 1.829279 0.324153 -0.145556 6 1 0 1.733573 1.298870 -0.652414 7 8 0 3.066605 -0.232484 -0.181656 8 1 0 3.658321 0.366144 -0.666968 9 1 0 0.886234 -1.208342 0.949162 10 1 0 -0.590400 1.403919 0.019019 11 1 0 -0.907537 0.524279 1.551547 12 1 0 -1.670134 -1.499439 0.230717 13 1 0 -1.313638 -0.632268 -1.305150 14 1 0 -3.771254 -0.520642 -0.749553 15 1 0 -3.397708 0.262738 0.827571 16 1 0 -3.046958 1.126549 -0.715498 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4967468 1.2119552 1.2024417 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 226.1263370986 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.50D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -271.745287622 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17207 -10.23174 -10.18384 -10.17987 -10.17482 Alpha occ. eigenvalues -- -10.16600 -1.05150 -0.79253 -0.73845 -0.66465 Alpha occ. eigenvalues -- -0.58278 -0.55072 -0.53675 -0.46181 -0.43093 Alpha occ. eigenvalues -- -0.41464 -0.39485 -0.37493 -0.36609 -0.34180 Alpha occ. eigenvalues -- -0.33334 -0.33048 -0.32267 -0.20804 Alpha virt. eigenvalues -- 0.04988 0.05970 0.09920 0.12192 0.13583 Alpha virt. eigenvalues -- 0.15028 0.16468 0.17844 0.18313 0.19409 Alpha virt. eigenvalues -- 0.19529 0.24441 0.25438 0.25974 0.32702 Alpha virt. eigenvalues -- 0.40851 0.52373 0.53173 0.53555 0.54976 Alpha virt. eigenvalues -- 0.56621 0.60041 0.61318 0.65569 0.66719 Alpha virt. eigenvalues -- 0.68896 0.69744 0.70582 0.77370 0.80694 Alpha virt. eigenvalues -- 0.82711 0.84376 0.86562 0.87097 0.89785 Alpha virt. eigenvalues -- 0.90832 0.91310 0.92980 0.93817 0.94956 Alpha virt. eigenvalues -- 0.95196 0.96896 1.06419 1.11615 1.19371 Alpha virt. eigenvalues -- 1.22556 1.29678 1.39088 1.41824 1.43353 Alpha virt. eigenvalues -- 1.49390 1.54026 1.60199 1.65526 1.68961 Alpha virt. eigenvalues -- 1.77650 1.83811 1.86320 1.88097 1.91444 Alpha virt. eigenvalues -- 1.94753 1.97149 1.97818 2.02626 2.12859 Alpha virt. eigenvalues -- 2.15082 2.23170 2.27537 2.28735 2.30888 Alpha virt. eigenvalues -- 2.38412 2.41041 2.48949 2.52164 2.53313 Alpha virt. eigenvalues -- 2.59892 2.69781 2.85437 2.87571 3.01896 Alpha virt. eigenvalues -- 3.78257 4.11804 4.17678 4.30611 4.41125 Alpha virt. eigenvalues -- 4.51682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088246 0.350727 -0.043927 0.004514 0.000029 -0.000007 2 C 0.350727 5.009954 0.367967 -0.052979 -0.002555 0.000138 3 C -0.043927 0.367967 5.003320 0.383177 -0.009760 -0.007186 4 C 0.004514 -0.052979 0.383177 4.945321 0.664026 -0.062807 5 C 0.000029 -0.002555 -0.009760 0.664026 4.704896 0.357429 6 H -0.000007 0.000138 -0.007186 -0.062807 0.357429 0.642395 7 O 0.000000 0.000001 0.002014 -0.042348 0.269761 -0.048010 8 H -0.000000 0.000002 -0.000230 0.006533 -0.021362 -0.010326 9 H -0.000012 -0.002089 -0.049342 0.353931 -0.040934 0.006680 10 H -0.003059 -0.038246 0.365012 -0.038010 -0.007592 0.007440 11 H -0.002010 -0.047876 0.366195 -0.037244 -0.000119 0.000053 12 H -0.038345 0.376033 -0.041205 -0.001874 0.000173 0.000016 13 H -0.036824 0.369879 -0.039215 0.002266 0.001453 0.000092 14 H 0.368304 -0.027082 0.004148 -0.000147 -0.000000 0.000000 15 H 0.374471 -0.035202 -0.004177 0.000023 -0.000004 0.000000 16 H 0.374323 -0.034789 -0.004770 0.000104 0.000008 -0.000002 7 8 9 10 11 12 1 C 0.000000 -0.000000 -0.000012 -0.003059 -0.002010 -0.038345 2 C 0.000001 0.000002 -0.002089 -0.038246 -0.047876 0.376033 3 C 0.002014 -0.000230 -0.049342 0.365012 0.366195 -0.041205 4 C -0.042348 0.006533 0.353931 -0.038010 -0.037244 -0.001874 5 C 0.269761 -0.021362 -0.040934 -0.007592 -0.000119 0.000173 6 H -0.048010 -0.010326 0.006680 0.007440 0.000053 0.000016 7 O 8.160934 0.241066 -0.002219 0.000035 -0.000032 0.000001 8 H 0.241066 0.374682 -0.000090 0.000000 0.000004 0.000000 9 H -0.002219 -0.000090 0.605236 0.004806 -0.002202 0.003511 10 H 0.000035 0.000000 0.004806 0.614536 -0.035694 0.005423 11 H -0.000032 0.000004 -0.002202 -0.035694 0.618420 -0.004670 12 H 0.000001 0.000000 0.003511 0.005423 -0.004670 0.608077 13 H -0.000037 0.000001 -0.000120 -0.004670 0.005802 -0.035435 14 H -0.000000 0.000000 0.000003 -0.000032 -0.000074 -0.002792 15 H -0.000000 0.000000 0.000003 -0.000335 0.004918 -0.004151 16 H 0.000000 0.000000 0.000004 0.004959 -0.000280 0.004996 13 14 15 16 1 C -0.036824 0.368304 0.374471 0.374323 2 C 0.369879 -0.027082 -0.035202 -0.034789 3 C -0.039215 0.004148 -0.004177 -0.004770 4 C 0.002266 -0.000147 0.000023 0.000104 5 C 0.001453 -0.000000 -0.000004 0.000008 6 H 0.000092 0.000000 0.000000 -0.000002 7 O -0.000037 -0.000000 -0.000000 0.000000 8 H 0.000001 0.000000 0.000000 0.000000 9 H -0.000120 0.000003 0.000003 0.000004 10 H -0.004670 -0.000032 -0.000335 0.004959 11 H 0.005802 -0.000074 0.004918 -0.000280 12 H -0.035435 -0.002792 -0.004151 0.004996 13 H 0.605181 -0.002800 0.004969 -0.004138 14 H -0.002800 0.583488 -0.030390 -0.030741 15 H 0.004969 -0.030390 0.583340 -0.031639 16 H -0.004138 -0.030741 -0.031639 0.585545 Mulliken charges: 1 1 C -0.436430 2 C -0.233885 3 C -0.292021 4 C -0.124486 5 C 0.084550 6 H 0.114095 7 O -0.581166 8 H 0.409719 9 H 0.122834 10 H 0.125428 11 H 0.134810 12 H 0.130243 13 H 0.133597 14 H 0.138116 15 H 0.138173 16 H 0.136422 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023719 2 C 0.029956 3 C -0.031784 4 C -0.001652 5 C 0.198646 7 O -0.171447 Electronic spatial extent (au): = 993.7119 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4975 Y= 1.4011 Z= -0.9227 Tot= 1.7498 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5639 YY= -37.7026 ZZ= -37.9933 XY= 5.1405 XZ= -4.1481 YZ= -1.9234 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1894 YY= -0.9493 ZZ= -1.2401 XY= 5.1405 XZ= -4.1481 YZ= -1.9234 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 44.2676 YYY= -0.0476 ZZZ= -1.8597 XYY= 5.9019 XXY= 15.3747 XXZ= -15.2292 XZZ= 5.9367 YZZ= -0.1194 YYZ= -0.8423 XYZ= -3.7793 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -979.5842 YYYY= -100.2172 ZZZZ= -90.0819 XXXY= 62.6648 XXXZ= -60.7417 YYYX= 0.5527 YYYZ= -4.1804 ZZZX= -9.4559 ZZZY= -0.8127 XXYY= -195.9436 XXZZ= -186.4017 YYZZ= -31.6312 XXYZ= -9.6571 YYXZ= -1.5605 ZZXY= 1.0043 N-N= 2.261263370986D+02 E-N=-1.083782429480D+03 KE= 2.689628461313D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010322771 0.000949395 -0.001142016 2 6 -0.006567386 -0.002442116 -0.004263970 3 6 0.007577166 0.001000870 0.001938173 4 6 0.009902461 -0.004104791 0.001041862 5 6 -0.018622420 0.012032464 0.003002616 6 1 0.000257653 -0.006749567 0.001193613 7 8 0.011609947 -0.002361469 -0.002828702 8 1 -0.002153222 -0.004575398 0.001101385 9 1 -0.000338555 0.008549312 -0.001265381 10 1 0.000021697 -0.009923722 0.001706181 11 1 -0.001209680 0.003533574 -0.008926876 12 1 0.002104122 0.010883065 -0.002322261 13 1 -0.001607415 -0.003991094 0.011237288 14 1 0.006741067 0.004901767 0.007794344 15 1 0.003015249 0.002966206 -0.009969215 16 1 -0.000407914 -0.010668497 0.001702959 ------------------------------------------------------------------- Cartesian Forces: Max 0.018622420 RMS 0.006429529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011812318 RMS 0.004441371 Search for a local minimum. Step number 1 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00288 0.00309 0.00656 0.01558 0.02257 Eigenvalues --- 0.02678 0.02871 0.03588 0.04227 0.04826 Eigenvalues --- 0.05407 0.05452 0.05479 0.08132 0.09147 Eigenvalues --- 0.12061 0.12674 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21918 0.21926 Eigenvalues --- 0.22000 0.22000 0.28865 0.29010 0.31521 Eigenvalues --- 0.31909 0.31911 0.32048 0.32055 0.32099 Eigenvalues --- 0.32137 0.32138 0.33328 0.33376 0.53051 Eigenvalues --- 0.53507 0.57016 RFO step: Lambda=-4.68929519D-03 EMin= 2.88088867D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02631675 RMS(Int)= 0.00029891 Iteration 2 RMS(Cart)= 0.00054866 RMS(Int)= 0.00015721 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00015721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89982 -0.00009 0.00000 -0.00031 -0.00031 2.89952 R2 2.10663 -0.01135 0.00000 -0.03485 -0.03485 2.07178 R3 2.10593 -0.01080 0.00000 -0.03312 -0.03312 2.07281 R4 2.10593 -0.01079 0.00000 -0.03309 -0.03309 2.07284 R5 2.90285 0.00189 0.00000 0.00645 0.00645 2.90931 R6 2.11007 -0.01112 0.00000 -0.03435 -0.03435 2.07572 R7 2.11010 -0.01181 0.00000 -0.03648 -0.03648 2.07362 R8 2.85028 -0.00089 0.00000 -0.00277 -0.00277 2.84752 R9 2.10743 -0.01002 0.00000 -0.03082 -0.03082 2.07662 R10 2.10756 -0.00885 0.00000 -0.02722 -0.02722 2.08034 R11 2.53383 -0.00868 0.00000 -0.01510 -0.01510 2.51873 R12 2.08478 -0.00863 0.00000 -0.02553 -0.02553 2.05925 R13 2.08396 -0.00684 0.00000 -0.02022 -0.02022 2.06374 R14 2.56483 0.01154 0.00000 0.02139 0.02139 2.58621 R15 1.83606 -0.00502 0.00000 -0.00937 -0.00937 1.82669 A1 1.93791 0.00164 0.00000 0.01199 0.01196 1.94988 A2 1.93933 0.00051 0.00000 0.00218 0.00216 1.94149 A3 1.94033 0.00021 0.00000 0.00015 0.00014 1.94047 A4 1.87992 -0.00088 0.00000 -0.00319 -0.00323 1.87670 A5 1.87927 -0.00078 0.00000 -0.00302 -0.00304 1.87623 A6 1.88449 -0.00084 0.00000 -0.00890 -0.00890 1.87559 A7 1.95080 0.00474 0.00000 0.02698 0.02688 1.97768 A8 1.90437 -0.00067 0.00000 0.00478 0.00485 1.90921 A9 1.90696 -0.00001 0.00000 0.01086 0.01094 1.91790 A10 1.91549 -0.00176 0.00000 -0.01045 -0.01071 1.90477 A11 1.91069 -0.00230 0.00000 -0.01389 -0.01423 1.89646 A12 1.87391 -0.00018 0.00000 -0.02005 -0.02025 1.85365 A13 1.93906 0.00762 0.00000 0.04006 0.03996 1.97902 A14 1.91022 -0.00110 0.00000 -0.00465 -0.00485 1.90537 A15 1.92210 -0.00467 0.00000 -0.02878 -0.02936 1.89274 A16 1.92888 -0.00316 0.00000 -0.01197 -0.01197 1.91691 A17 1.89138 0.00061 0.00000 0.02097 0.02123 1.91261 A18 1.87095 0.00039 0.00000 -0.01786 -0.01815 1.85280 A19 2.16757 -0.00082 0.00000 -0.00364 -0.00365 2.16392 A20 2.04368 0.00101 0.00000 0.00548 0.00546 2.04914 A21 2.07193 -0.00020 0.00000 -0.00188 -0.00190 2.07004 A22 2.09657 0.00258 0.00000 0.01090 0.01090 2.10747 A23 2.17201 -0.00590 0.00000 -0.02624 -0.02624 2.14577 A24 2.01461 0.00331 0.00000 0.01534 0.01534 2.02994 A25 1.89210 0.00233 0.00000 0.01412 0.01412 1.90622 D1 -3.13953 -0.00010 0.00000 0.00002 0.00005 -3.13949 D2 -1.01779 0.00032 0.00000 0.00772 0.00779 -1.01000 D3 1.02618 -0.00028 0.00000 -0.00748 -0.00759 1.01859 D4 -1.04755 0.00023 0.00000 0.00543 0.00548 -1.04208 D5 1.07419 0.00064 0.00000 0.01313 0.01322 1.08741 D6 3.11816 0.00004 0.00000 -0.00207 -0.00217 3.11600 D7 1.05182 -0.00035 0.00000 -0.00427 -0.00424 1.04758 D8 -3.10962 0.00007 0.00000 0.00343 0.00350 -3.10612 D9 -1.06565 -0.00054 0.00000 -0.01177 -0.01188 -1.07753 D10 3.14097 0.00050 0.00000 -0.00888 -0.00904 3.13194 D11 -1.00734 0.00082 0.00000 -0.00061 -0.00069 -1.00802 D12 1.04524 -0.00211 0.00000 -0.04212 -0.04182 1.00343 D13 1.02566 -0.00058 0.00000 -0.02562 -0.02569 0.99997 D14 -3.12265 -0.00026 0.00000 -0.01735 -0.01734 -3.13998 D15 -1.07007 -0.00320 0.00000 -0.05886 -0.05847 -1.12853 D16 -1.02690 0.00203 0.00000 0.01303 0.01272 -1.01419 D17 1.10797 0.00234 0.00000 0.02131 0.02107 1.12904 D18 -3.12263 -0.00059 0.00000 -0.02020 -0.02006 3.14049 D19 2.04670 0.00072 0.00000 0.00471 0.00440 2.05110 D20 -1.09070 0.00094 0.00000 0.01530 0.01501 -1.07569 D21 -0.07733 -0.00089 0.00000 -0.00836 -0.00842 -0.08574 D22 3.06846 -0.00067 0.00000 0.00223 0.00220 3.07065 D23 -2.12262 0.00006 0.00000 0.00759 0.00792 -2.11469 D24 1.02317 0.00028 0.00000 0.01818 0.01853 1.04170 D25 0.00180 0.00033 0.00000 0.01194 0.01193 0.01372 D26 -3.13945 0.00041 0.00000 0.01454 0.01453 -3.12492 D27 3.13914 0.00011 0.00000 0.00120 0.00121 3.14035 D28 -0.00211 0.00020 0.00000 0.00380 0.00381 0.00170 D29 -3.13726 -0.00012 0.00000 -0.00411 -0.00411 -3.14137 D30 0.00466 -0.00004 0.00000 -0.00162 -0.00162 0.00304 Item Value Threshold Converged? Maximum Force 0.011812 0.000450 NO RMS Force 0.004441 0.000300 NO Maximum Displacement 0.069511 0.001800 NO RMS Displacement 0.026078 0.001200 NO Predicted change in Energy=-2.397669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021833 -0.005389 0.005091 2 6 0 1.376827 -0.580032 -0.255280 3 6 0 2.449086 -0.031515 0.703665 4 6 0 3.820837 -0.604685 0.458020 5 6 0 4.876479 0.120966 0.089843 6 1 0 4.792448 1.201770 -0.042260 7 8 0 6.109100 -0.424892 -0.146074 8 1 0 6.724446 0.276296 -0.399216 9 1 0 3.943793 -1.680721 0.578429 10 1 0 2.482128 1.063665 0.619590 11 1 0 2.137328 -0.250208 1.736567 12 1 0 1.343129 -1.674589 -0.169583 13 1 0 1.683636 -0.362850 -1.286199 14 1 0 -0.764416 -0.414558 -0.689973 15 1 0 -0.361638 -0.232660 1.022949 16 1 0 -0.029549 1.085573 -0.108618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534359 0.000000 3 C 2.567903 1.539540 0.000000 4 C 3.915408 2.546093 1.506840 0.000000 5 C 4.900675 3.585816 2.508440 1.332856 0.000000 6 H 4.963545 3.858324 2.751135 2.111300 1.092085 7 O 6.147127 4.736075 3.777897 2.373479 1.368566 8 H 6.764251 5.417661 4.426037 3.153082 1.917886 9 H 4.342999 2.914773 2.229285 1.089710 2.086791 10 H 2.791112 2.165370 1.098899 2.145143 2.627210 11 H 2.778474 2.157452 1.100866 2.143488 3.217518 12 H 2.163299 1.098424 2.164577 2.770852 3.971887 13 H 2.168832 1.097312 2.157604 2.769190 3.510245 14 H 1.096341 2.191178 3.523569 4.730601 5.719668 15 H 1.096884 2.185588 2.835942 4.236820 5.332318 16 H 1.096899 2.184867 2.837485 4.243057 5.003896 6 7 8 9 10 6 H 0.000000 7 O 2.095323 0.000000 8 H 2.171759 0.966641 0.000000 9 H 3.068260 2.605871 3.538041 0.000000 10 H 2.407218 3.994617 4.433416 3.109632 0.000000 11 H 3.510289 4.398844 5.087281 2.578947 1.758632 12 H 4.493045 4.927147 5.728635 2.706107 3.068900 13 H 3.695962 4.570390 5.158005 3.212776 2.510890 14 H 5.823296 6.895009 7.526278 5.037781 3.800019 15 H 5.454985 6.578299 7.245286 4.564122 3.151216 16 H 4.823854 6.321861 6.808512 4.889976 2.615204 11 12 13 14 15 11 H 0.000000 12 H 2.508590 0.000000 13 H 3.058699 1.755972 0.000000 14 H 3.786188 2.510026 2.520142 0.000000 15 H 2.598920 2.531308 3.087435 1.769016 0.000000 16 H 3.143943 3.083255 2.533699 1.768727 1.768747 16 16 H 0.000000 Stoichiometry C5H10O Framework group C1[X(C5H10O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.061061 0.128879 -0.204551 2 6 0 -1.654138 -0.481854 -0.247344 3 6 0 -0.596122 0.374353 0.472166 4 6 0 0.783752 -0.230330 0.442597 5 6 0 1.834706 0.340203 -0.146039 6 1 0 1.740258 1.310212 -0.638798 7 8 0 3.075086 -0.237298 -0.176388 8 1 0 3.685055 0.343691 -0.650503 9 1 0 0.917171 -1.199333 0.922910 10 1 0 -0.574075 1.375757 0.020188 11 1 0 -0.914421 0.516485 1.516384 12 1 0 -1.676861 -1.482129 0.205944 13 1 0 -1.340789 -0.624795 -1.289205 14 1 0 -3.793199 -0.502167 -0.721965 15 1 0 -3.407182 0.257457 0.828319 16 1 0 -3.079469 1.115695 -0.683137 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9635768 1.2004184 1.1905515 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 226.2706566033 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.39D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/513618/Gau-23466.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.003101 -0.000791 0.000157 Ang= -0.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -271.747657798 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000902524 0.000071561 0.000286101 2 6 -0.001623365 0.000027709 -0.000570938 3 6 0.001738788 -0.000131727 0.000242089 4 6 -0.001834212 -0.002116149 0.000664476 5 6 -0.003897494 0.004351006 -0.000220405 6 1 0.001255188 -0.000554039 -0.000180183 7 8 0.002536030 -0.002049527 -0.000085469 8 1 -0.000359839 0.000274242 0.000120905 9 1 0.000467600 -0.000038492 -0.000234379 10 1 0.000090189 0.000397129 0.000083529 11 1 -0.000335389 0.000309525 0.000373578 12 1 0.000296698 -0.000339046 -0.000173742 13 1 -0.000123516 -0.000142130 -0.000532467 14 1 0.000703474 -0.000315037 -0.000137185 15 1 0.000105089 -0.000019274 0.000281402 16 1 0.000078234 0.000274249 0.000082687 ------------------------------------------------------------------- Cartesian Forces: Max 0.004351006 RMS 0.001157676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002661710 RMS 0.000652476 Search for a local minimum. Step number 2 out of a maximum of 80 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= -2.37D-03 DEPred=-2.40D-03 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 5.0454D-01 4.7299D-01 Trust test= 9.89D-01 RLast= 1.58D-01 DXMaxT set to 4.73D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00288 0.00309 0.00656 0.01556 0.02258 Eigenvalues --- 0.02679 0.02878 0.03405 0.03970 0.04784 Eigenvalues --- 0.05383 0.05395 0.05455 0.08420 0.09450 Eigenvalues --- 0.12286 0.12872 0.15900 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16199 0.21087 0.21932 Eigenvalues --- 0.21997 0.22588 0.28722 0.28923 0.31085 Eigenvalues --- 0.31910 0.31968 0.32045 0.32053 0.32110 Eigenvalues --- 0.32137 0.33166 0.33273 0.34251 0.52361 Eigenvalues --- 0.53159 0.57415 RFO step: Lambda=-1.42257761D-04 EMin= 2.88070293D-03 Quartic linear search produced a step of 0.00201. Iteration 1 RMS(Cart)= 0.01631805 RMS(Int)= 0.00009610 Iteration 2 RMS(Cart)= 0.00013602 RMS(Int)= 0.00000792 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89952 -0.00154 -0.00000 -0.00532 -0.00532 2.89419 R2 2.07178 -0.00027 -0.00007 -0.00172 -0.00179 2.06999 R3 2.07281 0.00023 -0.00007 -0.00011 -0.00017 2.07264 R4 2.07284 0.00026 -0.00007 -0.00001 -0.00008 2.07276 R5 2.90931 0.00040 0.00001 0.00154 0.00155 2.91086 R6 2.07572 0.00032 -0.00007 0.00013 0.00006 2.07578 R7 2.07362 0.00044 -0.00007 0.00046 0.00038 2.07400 R8 2.84752 -0.00163 -0.00001 -0.00524 -0.00525 2.84227 R9 2.07662 0.00039 -0.00006 0.00045 0.00039 2.07701 R10 2.08034 0.00038 -0.00005 0.00052 0.00046 2.08080 R11 2.51873 0.00083 -0.00003 0.00108 0.00105 2.51979 R12 2.05925 0.00006 -0.00005 -0.00045 -0.00050 2.05876 R13 2.06374 -0.00062 -0.00004 -0.00238 -0.00242 2.06132 R14 2.58621 0.00266 0.00004 0.00552 0.00556 2.59178 R15 1.82669 -0.00006 -0.00002 -0.00035 -0.00037 1.82632 A1 1.94988 -0.00101 0.00002 -0.00636 -0.00634 1.94354 A2 1.94149 -0.00003 0.00000 -0.00012 -0.00011 1.94138 A3 1.94047 0.00014 0.00000 0.00118 0.00118 1.94165 A4 1.87670 0.00050 -0.00001 0.00250 0.00249 1.87919 A5 1.87623 0.00045 -0.00001 0.00267 0.00267 1.87890 A6 1.87559 0.00001 -0.00002 0.00050 0.00048 1.87607 A7 1.97768 -0.00136 0.00005 -0.00558 -0.00553 1.97215 A8 1.90921 0.00058 0.00001 0.00245 0.00245 1.91167 A9 1.91790 0.00028 0.00002 0.00174 0.00177 1.91967 A10 1.90477 0.00024 -0.00002 -0.00070 -0.00072 1.90405 A11 1.89646 0.00067 -0.00003 0.00427 0.00425 1.90071 A12 1.85365 -0.00035 -0.00004 -0.00198 -0.00203 1.85163 A13 1.97902 -0.00043 0.00008 -0.00062 -0.00054 1.97848 A14 1.90537 0.00022 -0.00001 0.00066 0.00065 1.90602 A15 1.89274 0.00004 -0.00006 -0.00046 -0.00053 1.89221 A16 1.91691 0.00007 -0.00002 -0.00041 -0.00044 1.91647 A17 1.91261 0.00031 0.00004 0.00330 0.00334 1.91595 A18 1.85280 -0.00020 -0.00004 -0.00260 -0.00264 1.85017 A19 2.16392 -0.00100 -0.00001 -0.00466 -0.00467 2.15925 A20 2.04914 0.00103 0.00001 0.00570 0.00571 2.05485 A21 2.07004 -0.00002 -0.00000 -0.00102 -0.00102 2.06901 A22 2.10747 0.00214 0.00002 0.01218 0.01218 2.11966 A23 2.14577 -0.00173 -0.00005 -0.00851 -0.00858 2.13719 A24 2.02994 -0.00041 0.00003 -0.00364 -0.00363 2.02631 A25 1.90622 -0.00084 0.00003 -0.00490 -0.00487 1.90134 D1 -3.13949 0.00014 0.00000 0.00286 0.00286 -3.13663 D2 -1.01000 -0.00007 0.00002 -0.00008 -0.00006 -1.01006 D3 1.01859 0.00000 -0.00002 -0.00006 -0.00008 1.01851 D4 -1.04208 0.00006 0.00001 0.00163 0.00165 -1.04043 D5 1.08741 -0.00015 0.00003 -0.00130 -0.00128 1.08613 D6 3.11600 -0.00007 -0.00000 -0.00129 -0.00129 3.11470 D7 1.04758 0.00015 -0.00001 0.00297 0.00296 1.05054 D8 -3.10612 -0.00006 0.00001 0.00003 0.00004 -3.10608 D9 -1.07753 0.00002 -0.00002 0.00005 0.00002 -1.07751 D10 3.13194 0.00001 -0.00002 -0.02392 -0.02393 3.10801 D11 -1.00802 -0.00004 -0.00000 -0.02439 -0.02439 -1.03241 D12 1.00343 -0.00014 -0.00008 -0.02738 -0.02745 0.97597 D13 0.99997 0.00003 -0.00005 -0.02276 -0.02281 0.97717 D14 -3.13998 -0.00002 -0.00003 -0.02323 -0.02327 3.11993 D15 -1.12853 -0.00012 -0.00012 -0.02621 -0.02633 -1.15487 D16 -1.01419 -0.00006 0.00003 -0.02235 -0.02233 -1.03651 D17 1.12904 -0.00011 0.00004 -0.02283 -0.02279 1.10626 D18 3.14049 -0.00020 -0.00004 -0.02581 -0.02585 3.11464 D19 2.05110 0.00004 0.00001 0.00171 0.00172 2.05282 D20 -1.07569 0.00000 0.00003 -0.00023 -0.00020 -1.07589 D21 -0.08574 0.00001 -0.00002 0.00160 0.00159 -0.08415 D22 3.07065 -0.00002 0.00000 -0.00034 -0.00034 3.07031 D23 -2.11469 0.00002 0.00002 0.00308 0.00310 -2.11160 D24 1.04170 -0.00001 0.00004 0.00114 0.00117 1.04287 D25 0.01372 -0.00001 0.00002 -0.00025 -0.00021 0.01352 D26 -3.12492 -0.00032 0.00003 -0.01147 -0.01145 -3.13638 D27 3.14035 0.00003 0.00000 0.00177 0.00178 -3.14105 D28 0.00170 -0.00028 0.00001 -0.00945 -0.00946 -0.00776 D29 -3.14137 0.00020 -0.00001 0.00780 0.00776 -3.13361 D30 0.00304 -0.00009 -0.00000 -0.00298 -0.00295 0.00009 Item Value Threshold Converged? Maximum Force 0.002662 0.000450 NO RMS Force 0.000652 0.000300 NO Maximum Displacement 0.037584 0.001800 NO RMS Displacement 0.016328 0.001200 NO Predicted change in Energy=-7.160863D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021365 -0.012951 0.015027 2 6 0 1.376118 -0.573532 -0.264992 3 6 0 2.448635 -0.022800 0.693715 4 6 0 3.815802 -0.602732 0.455523 5 6 0 4.872982 0.121408 0.086764 6 1 0 4.802551 1.200914 -0.053098 7 8 0 6.107464 -0.435726 -0.129322 8 1 0 6.727162 0.262333 -0.379731 9 1 0 3.939610 -1.677709 0.581977 10 1 0 2.487367 1.071830 0.602524 11 1 0 2.130836 -0.230319 1.727342 12 1 0 1.354387 -1.669115 -0.188653 13 1 0 1.671567 -0.346344 -1.297288 14 1 0 -0.762828 -0.425468 -0.677754 15 1 0 -0.348528 -0.252402 1.034134 16 1 0 -0.039960 1.078784 -0.089218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531542 0.000000 3 C 2.561564 1.540362 0.000000 4 C 3.907138 2.544023 1.504063 0.000000 5 C 4.896716 3.582559 2.503327 1.333413 0.000000 6 H 4.974763 3.864453 2.756107 2.117902 1.090805 7 O 6.145089 4.735296 3.772921 2.371002 1.371509 8 H 6.765665 5.417149 4.420337 3.149921 1.917149 9 H 4.333841 2.916857 2.230295 1.089447 2.086442 10 H 2.795647 2.166720 1.099105 2.142547 2.619250 11 H 2.758848 2.157959 1.101110 2.143671 3.214743 12 H 2.162650 1.098454 2.164787 2.758750 3.957567 13 H 2.167796 1.097515 2.161622 2.781335 3.519012 14 H 1.095391 2.183435 3.515190 4.720126 5.713660 15 H 1.096792 2.182947 2.827140 4.218906 5.319907 16 H 1.096858 2.183191 2.831886 4.241597 5.008447 6 7 8 9 10 6 H 0.000000 7 O 2.094565 0.000000 8 H 2.166045 0.966445 0.000000 9 H 3.071557 2.597703 3.529744 0.000000 10 H 2.409684 3.989164 4.426733 3.109566 0.000000 11 H 3.515174 4.393513 5.080223 2.584271 1.757248 12 H 4.488349 4.910857 5.712593 2.697652 3.069591 13 H 3.707435 4.587954 5.174112 3.232366 2.507197 14 H 5.831702 6.892155 7.527406 5.026724 3.800629 15 H 5.461484 6.562551 7.233903 4.541374 3.159458 16 H 4.844185 6.331365 6.822385 4.887304 2.620294 11 12 13 14 15 11 H 0.000000 12 H 2.518738 0.000000 13 H 3.061499 1.754821 0.000000 14 H 3.767739 2.503692 2.513237 0.000000 15 H 2.574543 2.530257 3.086282 1.769790 0.000000 16 H 3.118653 3.083024 2.533723 1.769657 1.768952 16 16 H 0.000000 Stoichiometry C5H10O Framework group C1[X(C5H10O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.059728 0.122690 -0.190059 2 6 0 -1.653886 -0.481724 -0.252605 3 6 0 -0.594786 0.383506 0.456197 4 6 0 0.780662 -0.224827 0.439518 5 6 0 1.832097 0.338849 -0.156087 6 1 0 1.750269 1.300411 -0.664573 7 8 0 3.074448 -0.242169 -0.160392 8 1 0 3.687880 0.332594 -0.637221 9 1 0 0.915906 -1.186118 0.934010 10 1 0 -0.567988 1.377698 -0.011667 11 1 0 -0.917693 0.545998 1.496280 12 1 0 -1.663566 -1.481770 0.201724 13 1 0 -1.353562 -0.625621 -1.298377 14 1 0 -3.791332 -0.515725 -0.697075 15 1 0 -3.391526 0.250067 0.847552 16 1 0 -3.090124 1.108843 -0.669303 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1140877 1.2023011 1.1916093 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 226.3886883635 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.38D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/513618/Gau-23466.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005566 -0.000085 0.000021 Ang= 0.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -271.747734778 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157166 -0.000030496 -0.000072662 2 6 -0.000331272 0.000147021 0.000320947 3 6 0.000496016 -0.000124014 -0.000375167 4 6 -0.000476540 -0.000230745 0.000202882 5 6 -0.001448382 0.000874751 0.000673564 6 1 0.000342834 -0.000060887 -0.000172826 7 8 0.001116600 -0.000751205 -0.000307546 8 1 0.000165815 0.000176965 -0.000121665 9 1 0.000346118 -0.000059058 -0.000092570 10 1 -0.000025131 0.000259650 -0.000027983 11 1 -0.000179915 -0.000049075 0.000223514 12 1 0.000081463 -0.000325902 0.000014897 13 1 0.000109740 0.000072143 -0.000264051 14 1 -0.000322340 -0.000088742 -0.000234978 15 1 -0.000033752 -0.000060123 0.000237874 16 1 0.000001578 0.000249718 -0.000004229 ------------------------------------------------------------------- Cartesian Forces: Max 0.001448382 RMS 0.000387626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001454919 RMS 0.000234292 Search for a local minimum. Step number 3 out of a maximum of 80 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= -7.70D-05 DEPred=-7.16D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.90D-02 DXNew= 7.9547D-01 2.3710D-01 Trust test= 1.08D+00 RLast= 7.90D-02 DXMaxT set to 4.73D-01 ITU= 1 1 0 Eigenvalues --- 0.00287 0.00310 0.00655 0.01556 0.02263 Eigenvalues --- 0.02778 0.02993 0.03450 0.03975 0.04778 Eigenvalues --- 0.05338 0.05423 0.05462 0.08336 0.09391 Eigenvalues --- 0.12163 0.12595 0.13952 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16548 0.20726 0.21927 Eigenvalues --- 0.21996 0.23495 0.28644 0.29697 0.31656 Eigenvalues --- 0.31919 0.31968 0.32048 0.32078 0.32137 Eigenvalues --- 0.32351 0.33122 0.33274 0.33906 0.49263 Eigenvalues --- 0.53211 0.57225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.82872503D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12910 -0.12910 Iteration 1 RMS(Cart)= 0.00323633 RMS(Int)= 0.00000791 Iteration 2 RMS(Cart)= 0.00001180 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89419 0.00019 -0.00069 0.00076 0.00007 2.89427 R2 2.06999 0.00040 -0.00023 0.00118 0.00094 2.07093 R3 2.07264 0.00024 -0.00002 0.00064 0.00062 2.07326 R4 2.07276 0.00025 -0.00001 0.00066 0.00065 2.07341 R5 2.91086 0.00025 0.00020 0.00096 0.00116 2.91202 R6 2.07578 0.00032 0.00001 0.00091 0.00092 2.07670 R7 2.07400 0.00029 0.00005 0.00079 0.00084 2.07485 R8 2.84227 0.00003 -0.00068 0.00014 -0.00054 2.84173 R9 2.07701 0.00026 0.00005 0.00071 0.00076 2.07776 R10 2.08080 0.00027 0.00006 0.00076 0.00082 2.08162 R11 2.51979 0.00025 0.00014 0.00039 0.00052 2.52031 R12 2.05876 0.00009 -0.00006 0.00015 0.00008 2.05884 R13 2.06132 -0.00006 -0.00031 -0.00029 -0.00060 2.06072 R14 2.59178 0.00145 0.00072 0.00303 0.00375 2.59552 R15 1.82632 0.00027 -0.00005 0.00050 0.00045 1.82676 A1 1.94354 0.00013 -0.00082 0.00121 0.00039 1.94393 A2 1.94138 -0.00008 -0.00001 -0.00061 -0.00063 1.94075 A3 1.94165 -0.00002 0.00015 -0.00023 -0.00008 1.94157 A4 1.87919 -0.00001 0.00032 0.00008 0.00040 1.87959 A5 1.87890 -0.00004 0.00034 -0.00017 0.00018 1.87908 A6 1.87607 0.00002 0.00006 -0.00031 -0.00025 1.87582 A7 1.97215 0.00007 -0.00071 0.00060 -0.00011 1.97204 A8 1.91167 0.00004 0.00032 0.00092 0.00124 1.91291 A9 1.91967 -0.00001 0.00023 -0.00011 0.00012 1.91979 A10 1.90405 -0.00006 -0.00009 -0.00033 -0.00042 1.90363 A11 1.90071 -0.00005 0.00055 -0.00088 -0.00033 1.90038 A12 1.85163 0.00001 -0.00026 -0.00028 -0.00054 1.85109 A13 1.97848 0.00024 -0.00007 0.00154 0.00147 1.97995 A14 1.90602 -0.00007 0.00008 -0.00032 -0.00024 1.90578 A15 1.89221 -0.00017 -0.00007 -0.00156 -0.00163 1.89058 A16 1.91647 -0.00006 -0.00006 0.00011 0.00006 1.91653 A17 1.91595 0.00000 0.00043 0.00043 0.00086 1.91681 A18 1.85017 0.00004 -0.00034 -0.00034 -0.00069 1.84948 A19 2.15925 0.00002 -0.00060 0.00013 -0.00047 2.15878 A20 2.05485 0.00035 0.00074 0.00237 0.00311 2.05796 A21 2.06901 -0.00037 -0.00013 -0.00254 -0.00267 2.06634 A22 2.11966 0.00047 0.00157 0.00304 0.00460 2.12426 A23 2.13719 -0.00018 -0.00111 -0.00095 -0.00207 2.13512 A24 2.02631 -0.00029 -0.00047 -0.00202 -0.00250 2.02381 A25 1.90134 0.00002 -0.00063 0.00025 -0.00038 1.90096 D1 -3.13663 -0.00002 0.00037 -0.00300 -0.00263 -3.13925 D2 -1.01006 -0.00001 -0.00001 -0.00234 -0.00235 -1.01241 D3 1.01851 0.00001 -0.00001 -0.00220 -0.00221 1.01630 D4 -1.04043 0.00001 0.00021 -0.00249 -0.00228 -1.04271 D5 1.08613 0.00001 -0.00016 -0.00183 -0.00200 1.08413 D6 3.11470 0.00003 -0.00017 -0.00170 -0.00186 3.11284 D7 1.05054 -0.00004 0.00038 -0.00345 -0.00306 1.04748 D8 -3.10608 -0.00004 0.00001 -0.00279 -0.00279 -3.10886 D9 -1.07751 -0.00001 0.00000 -0.00265 -0.00265 -1.08016 D10 3.10801 0.00002 -0.00309 -0.00032 -0.00340 3.10460 D11 -1.03241 0.00006 -0.00315 0.00066 -0.00249 -1.03490 D12 0.97597 -0.00002 -0.00354 -0.00076 -0.00431 0.97167 D13 0.97717 -0.00004 -0.00294 -0.00167 -0.00461 0.97255 D14 3.11993 0.00000 -0.00300 -0.00070 -0.00370 3.11623 D15 -1.15487 -0.00008 -0.00340 -0.00212 -0.00552 -1.16039 D16 -1.03651 0.00001 -0.00288 -0.00068 -0.00356 -1.04008 D17 1.10626 0.00006 -0.00294 0.00029 -0.00265 1.10361 D18 3.11464 -0.00003 -0.00334 -0.00113 -0.00447 3.11017 D19 2.05282 0.00002 0.00022 0.00099 0.00121 2.05404 D20 -1.07589 0.00007 -0.00003 0.00429 0.00427 -1.07163 D21 -0.08415 -0.00002 0.00021 0.00025 0.00045 -0.08370 D22 3.07031 0.00003 -0.00004 0.00355 0.00350 3.07382 D23 -2.11160 -0.00003 0.00040 0.00035 0.00075 -2.11085 D24 1.04287 0.00002 0.00015 0.00365 0.00380 1.04667 D25 0.01352 -0.00003 -0.00003 -0.00063 -0.00066 0.01285 D26 -3.13638 0.00020 -0.00148 0.00870 0.00722 -3.12915 D27 -3.14105 -0.00007 0.00023 -0.00392 -0.00369 3.13845 D28 -0.00776 0.00015 -0.00122 0.00541 0.00420 -0.00356 D29 -3.13361 -0.00016 0.00100 -0.00673 -0.00572 -3.13933 D30 0.00009 0.00006 -0.00038 0.00216 0.00178 0.00187 Item Value Threshold Converged? Maximum Force 0.001455 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.009718 0.001800 NO RMS Displacement 0.003235 0.001200 NO Predicted change in Energy=-9.145865D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022542 -0.014470 0.015458 2 6 0 1.375476 -0.573183 -0.265830 3 6 0 2.448292 -0.021264 0.692846 4 6 0 3.815684 -0.601397 0.458266 5 6 0 4.873544 0.122972 0.090908 6 1 0 4.807693 1.202056 -0.051935 7 8 0 6.107476 -0.438443 -0.129787 8 1 0 6.727931 0.258167 -0.383255 9 1 0 3.941799 -1.676405 0.582526 10 1 0 2.487124 1.073632 0.600063 11 1 0 2.127649 -0.226600 1.726496 12 1 0 1.356423 -1.669379 -0.190555 13 1 0 1.670318 -0.344725 -1.298493 14 1 0 -0.764160 -0.425514 -0.678821 15 1 0 -0.349135 -0.257207 1.034326 16 1 0 -0.041772 1.077929 -0.085261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531580 0.000000 3 C 2.562015 1.540977 0.000000 4 C 3.908010 2.545530 1.503777 0.000000 5 C 4.898596 3.584463 2.502995 1.333690 0.000000 6 H 4.981531 3.870057 2.760070 2.120573 1.090487 7 O 6.146379 4.735872 3.773645 2.371639 1.373493 8 H 6.767732 5.417906 4.421695 3.150903 1.918817 9 H 4.335850 2.919387 2.232091 1.089490 2.085088 10 H 2.797169 2.167379 1.099506 2.142638 2.618776 11 H 2.756079 2.157602 1.101547 2.144374 3.215164 12 H 2.163957 1.098942 2.165377 2.758535 3.957509 13 H 2.168251 1.097961 2.162245 2.784722 3.522759 14 H 1.095891 2.184127 3.516352 4.722168 5.716382 15 H 1.097121 2.182780 2.828052 4.218534 5.320804 16 H 1.097201 2.183430 2.830917 4.242113 5.010320 6 7 8 9 10 6 H 0.000000 7 O 2.094453 0.000000 8 H 2.165182 0.966682 0.000000 9 H 3.072108 2.594243 3.526730 0.000000 10 H 2.413842 3.990739 4.429033 3.111123 0.000000 11 H 3.519447 4.396554 5.084155 2.588772 1.757463 12 H 4.491727 4.908299 5.710136 2.698495 3.070451 13 H 3.713429 4.589447 5.174996 3.235928 2.506675 14 H 5.838451 6.893547 7.529024 5.030087 3.801819 15 H 5.468299 6.563219 7.236022 4.542066 3.162924 16 H 4.851168 6.333610 6.825664 4.888879 2.620115 11 12 13 14 15 11 H 0.000000 12 H 2.520215 0.000000 13 H 3.061643 1.755210 0.000000 14 H 3.766653 2.506487 2.513405 0.000000 15 H 2.571867 2.530512 3.086729 1.770718 0.000000 16 H 3.112980 3.084434 2.535178 1.770452 1.769332 16 16 H 0.000000 Stoichiometry C5H10O Framework group C1[X(C5H10O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.060751 0.119680 -0.190000 2 6 0 -1.654375 -0.483854 -0.249932 3 6 0 -0.594889 0.388032 0.451433 4 6 0 0.780779 -0.219261 0.442700 5 6 0 1.832749 0.340501 -0.156262 6 1 0 1.755398 1.296658 -0.674859 7 8 0 3.074654 -0.246139 -0.159037 8 1 0 3.688771 0.322465 -0.642798 9 1 0 0.918475 -1.177433 0.942634 10 1 0 -0.568107 1.378216 -0.025778 11 1 0 -0.920477 0.560648 1.489509 12 1 0 -1.661240 -1.481234 0.211435 13 1 0 -1.354860 -0.634865 -1.295400 14 1 0 -3.792586 -0.521865 -0.693798 15 1 0 -3.391750 0.252007 0.847596 16 1 0 -3.091940 1.103926 -0.673879 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0964378 1.2017982 1.1908787 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 226.3150127254 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.38D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/513618/Gau-23466.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999992 0.004051 0.000003 -0.000003 Ang= 0.46 deg. 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) = -271.747743242 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023927 -0.000041346 -0.000003370 2 6 0.000156342 0.000008521 0.000021255 3 6 -0.000041513 0.000004530 0.000103571 4 6 0.000002451 0.000234690 -0.000107190 5 6 -0.000276848 -0.000183624 -0.000152347 6 1 0.000021692 0.000068130 0.000047801 7 8 0.000168572 -0.000144105 0.000087669 8 1 0.000002767 0.000070038 0.000006154 9 1 0.000088976 -0.000026383 -0.000012930 10 1 0.000001782 -0.000009786 -0.000031904 11 1 -0.000021682 -0.000025802 0.000041106 12 1 -0.000033047 -0.000004021 0.000035561 13 1 0.000020588 0.000019583 -0.000025660 14 1 -0.000082731 0.000021018 -0.000010106 15 1 -0.000033520 -0.000012856 0.000021327 16 1 0.000002245 0.000021412 -0.000020935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276848 RMS 0.000083627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168875 RMS 0.000051999 Search for a local minimum. Step number 4 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.46D-06 DEPred=-9.15D-06 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 7.9547D-01 6.3035D-02 Trust test= 9.25D-01 RLast= 2.10D-02 DXMaxT set to 4.73D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00300 0.00309 0.00653 0.01577 0.02264 Eigenvalues --- 0.02829 0.03328 0.03495 0.03979 0.04797 Eigenvalues --- 0.05398 0.05427 0.05469 0.08323 0.09264 Eigenvalues --- 0.11642 0.12307 0.13318 0.16000 0.16000 Eigenvalues --- 0.16001 0.16187 0.16579 0.20901 0.21932 Eigenvalues --- 0.22214 0.23641 0.28808 0.29704 0.31642 Eigenvalues --- 0.31916 0.31969 0.32029 0.32093 0.32137 Eigenvalues --- 0.32341 0.32777 0.33292 0.33550 0.46515 Eigenvalues --- 0.53072 0.57824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.96086545D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.77422 0.19923 0.02655 Iteration 1 RMS(Cart)= 0.00181642 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89427 0.00008 0.00012 0.00013 0.00026 2.89452 R2 2.07093 0.00005 -0.00017 0.00039 0.00022 2.07116 R3 2.07326 0.00003 -0.00014 0.00026 0.00013 2.07339 R4 2.07341 0.00002 -0.00014 0.00025 0.00010 2.07351 R5 2.91202 -0.00005 -0.00030 0.00025 -0.00005 2.91197 R6 2.07670 0.00001 -0.00021 0.00029 0.00008 2.07678 R7 2.07485 0.00003 -0.00020 0.00035 0.00015 2.07500 R8 2.84173 0.00002 0.00026 -0.00026 0.00000 2.84173 R9 2.07776 -0.00001 -0.00018 0.00021 0.00002 2.07779 R10 2.08162 0.00005 -0.00020 0.00040 0.00021 2.08183 R11 2.52031 -0.00017 -0.00015 -0.00010 -0.00024 2.52007 R12 2.05884 0.00003 -0.00001 0.00009 0.00008 2.05892 R13 2.06072 0.00006 0.00020 -0.00011 0.00009 2.06081 R14 2.59552 0.00017 -0.00099 0.00170 0.00070 2.59623 R15 1.82676 0.00005 -0.00009 0.00022 0.00013 1.82689 A1 1.94393 0.00009 0.00008 0.00053 0.00061 1.94453 A2 1.94075 0.00002 0.00014 -0.00008 0.00007 1.94082 A3 1.94157 -0.00003 -0.00001 -0.00022 -0.00024 1.94133 A4 1.87959 -0.00005 -0.00016 -0.00002 -0.00018 1.87941 A5 1.87908 -0.00004 -0.00011 -0.00016 -0.00027 1.87881 A6 1.87582 0.00001 0.00004 -0.00007 -0.00002 1.87579 A7 1.97204 0.00003 0.00017 -0.00007 0.00010 1.97214 A8 1.91291 -0.00003 -0.00035 0.00027 -0.00008 1.91283 A9 1.91979 -0.00000 -0.00007 0.00008 0.00000 1.91979 A10 1.90363 0.00000 0.00011 -0.00013 -0.00002 1.90361 A11 1.90038 -0.00002 -0.00004 -0.00014 -0.00018 1.90020 A12 1.85109 0.00002 0.00018 0.00000 0.00018 1.85126 A13 1.97995 -0.00007 -0.00032 0.00013 -0.00019 1.97976 A14 1.90578 0.00001 0.00004 -0.00026 -0.00022 1.90555 A15 1.89058 0.00001 0.00038 -0.00043 -0.00004 1.89054 A16 1.91653 0.00001 -0.00000 -0.00020 -0.00020 1.91633 A17 1.91681 0.00004 -0.00028 0.00075 0.00047 1.91728 A18 1.84948 0.00001 0.00022 -0.00001 0.00022 1.84970 A19 2.15878 0.00012 0.00023 0.00027 0.00050 2.15928 A20 2.05796 0.00003 -0.00085 0.00145 0.00060 2.05856 A21 2.06634 -0.00015 0.00063 -0.00171 -0.00108 2.06527 A22 2.12426 0.00001 -0.00136 0.00189 0.00053 2.12478 A23 2.13512 0.00001 0.00070 -0.00090 -0.00021 2.13491 A24 2.02381 -0.00002 0.00066 -0.00099 -0.00033 2.02348 A25 1.90096 -0.00008 0.00022 -0.00075 -0.00054 1.90043 D1 -3.13925 -0.00001 0.00052 -0.00145 -0.00094 -3.14019 D2 -1.01241 -0.00001 0.00053 -0.00148 -0.00095 -1.01336 D3 1.01630 -0.00000 0.00050 -0.00128 -0.00078 1.01552 D4 -1.04271 -0.00000 0.00047 -0.00118 -0.00071 -1.04341 D5 1.08413 0.00000 0.00049 -0.00120 -0.00072 1.08342 D6 3.11284 0.00001 0.00045 -0.00100 -0.00055 3.11229 D7 1.04748 -0.00000 0.00061 -0.00146 -0.00085 1.04663 D8 -3.10886 -0.00000 0.00063 -0.00149 -0.00086 -3.10973 D9 -1.08016 0.00000 0.00060 -0.00129 -0.00069 -1.08085 D10 3.10460 0.00002 0.00140 0.00139 0.00280 3.10740 D11 -1.03490 -0.00001 0.00121 0.00103 0.00224 -1.03266 D12 0.97167 0.00001 0.00170 0.00066 0.00236 0.97402 D13 0.97255 0.00003 0.00165 0.00119 0.00284 0.97539 D14 3.11623 0.00000 0.00145 0.00084 0.00229 3.11852 D15 -1.16039 0.00002 0.00194 0.00046 0.00240 -1.15798 D16 -1.04008 0.00002 0.00140 0.00134 0.00274 -1.03734 D17 1.10361 -0.00001 0.00120 0.00098 0.00218 1.10579 D18 3.11017 0.00001 0.00169 0.00060 0.00230 3.11247 D19 2.05404 0.00001 -0.00032 0.00138 0.00106 2.05509 D20 -1.07163 -0.00003 -0.00096 0.00021 -0.00075 -1.07238 D21 -0.08370 0.00004 -0.00014 0.00177 0.00163 -0.08207 D22 3.07382 0.00001 -0.00078 0.00060 -0.00018 3.07364 D23 -2.11085 0.00001 -0.00025 0.00146 0.00121 -2.10963 D24 1.04667 -0.00003 -0.00089 0.00029 -0.00060 1.04608 D25 0.01285 0.00001 0.00016 -0.00012 0.00004 0.01289 D26 -3.12915 -0.00012 -0.00133 -0.00268 -0.00401 -3.13316 D27 3.13845 0.00005 0.00079 0.00108 0.00187 3.14032 D28 -0.00356 -0.00009 -0.00070 -0.00148 -0.00218 -0.00574 D29 -3.13933 0.00008 0.00109 0.00123 0.00232 -3.13702 D30 0.00187 -0.00005 -0.00032 -0.00119 -0.00151 0.00035 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.005273 0.001800 NO RMS Displacement 0.001816 0.001200 NO Predicted change in Energy=-9.792508D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022754 -0.013729 0.015409 2 6 0 1.374831 -0.574271 -0.265131 3 6 0 2.448271 -0.022246 0.692740 4 6 0 3.815701 -0.601471 0.456137 5 6 0 4.873267 0.123280 0.089158 6 1 0 4.807984 1.202655 -0.052115 7 8 0 6.108316 -0.437666 -0.128790 8 1 0 6.728747 0.259708 -0.380465 9 1 0 3.943353 -1.676380 0.580075 10 1 0 2.486489 1.072690 0.600020 11 1 0 2.128570 -0.228086 1.726697 12 1 0 1.354593 -1.670384 -0.188359 13 1 0 1.670011 -0.347331 -1.298117 14 1 0 -0.765160 -0.423917 -0.678719 15 1 0 -0.349988 -0.255371 1.034404 16 1 0 -0.040430 1.078688 -0.085994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531716 0.000000 3 C 2.562189 1.540948 0.000000 4 C 3.908122 2.545351 1.503778 0.000000 5 C 4.898493 3.584851 2.503217 1.333562 0.000000 6 H 4.981985 3.871611 2.761057 2.120806 1.090536 7 O 6.147400 4.737417 3.774044 2.371720 1.373865 8 H 6.768622 5.419708 4.421961 3.150773 1.918844 9 H 4.337425 2.919987 2.232515 1.089534 2.084351 10 H 2.796135 2.167198 1.099519 2.142504 2.618983 11 H 2.757290 2.157624 1.101656 2.144796 3.215331 12 H 2.164050 1.098985 2.165370 2.759529 3.959206 13 H 2.168431 1.098041 2.162147 2.783160 3.522337 14 H 1.096009 2.184771 3.516871 4.722681 5.716724 15 H 1.097189 2.183000 2.828663 4.219851 5.321585 16 H 1.097255 2.183421 2.830567 4.241059 5.008782 6 7 8 9 10 6 H 0.000000 7 O 2.094611 0.000000 8 H 2.164785 0.966750 0.000000 9 H 3.071823 2.593061 3.525549 0.000000 10 H 2.414852 3.991236 4.429339 3.111308 0.000000 11 H 3.520006 4.396035 5.083277 2.589543 1.757704 12 H 4.494309 4.911315 5.713465 2.700408 3.070372 13 H 3.715084 4.590646 5.177006 3.234511 2.507193 14 H 5.839375 6.895454 7.530933 5.032229 3.801083 15 H 5.469098 6.564750 7.237102 4.545158 3.161967 16 H 4.850116 6.333106 6.824895 4.889230 2.618390 11 12 13 14 15 11 H 0.000000 12 H 2.519266 0.000000 13 H 3.061698 1.755426 0.000000 14 H 3.768030 2.507486 2.513878 0.000000 15 H 2.573570 2.530417 3.086990 1.770754 0.000000 16 H 3.114171 3.084471 2.535425 1.770418 1.769415 16 16 H 0.000000 Stoichiometry C5H10O Framework group C1[X(C5H10O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.060954 0.121677 -0.189670 2 6 0 -1.655053 -0.483146 -0.251199 3 6 0 -0.594887 0.384950 0.453768 4 6 0 0.780763 -0.222291 0.439862 5 6 0 1.832518 0.340834 -0.156031 6 1 0 1.755840 1.300405 -0.668488 7 8 0 3.075455 -0.244488 -0.159260 8 1 0 3.689608 0.327806 -0.638741 9 1 0 0.919876 -1.182958 0.934686 10 1 0 -0.568599 1.377551 -0.018453 11 1 0 -0.919565 0.552069 1.493144 12 1 0 -1.663237 -1.482225 0.206557 13 1 0 -1.355144 -0.630501 -1.297160 14 1 0 -3.793629 -0.516432 -0.696859 15 1 0 -3.392646 0.249922 0.848289 16 1 0 -3.090464 1.108122 -0.669278 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1092721 1.2014495 1.1905515 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 226.2998585026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.38D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/513618/Gau-23466.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 -0.002503 -0.000005 0.000016 Ang= -0.29 deg. 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) = -271.747744010 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007942 -0.000014085 0.000006172 2 6 0.000054853 -0.000015318 -0.000037691 3 6 -0.000088837 0.000005145 -0.000007701 4 6 -0.000008815 0.000088885 -0.000011332 5 6 0.000090129 -0.000077394 0.000089889 6 1 -0.000020341 0.000019644 -0.000014799 7 8 -0.000050241 0.000007829 -0.000012511 8 1 -0.000018580 0.000000543 -0.000015959 9 1 0.000001453 -0.000018514 0.000000629 10 1 0.000004118 -0.000013966 -0.000006239 11 1 0.000056606 -0.000010687 -0.000020489 12 1 -0.000020495 0.000021733 0.000009307 13 1 -0.000011320 0.000003048 0.000020866 14 1 0.000012565 0.000009133 0.000019804 15 1 -0.000008320 -0.000000237 -0.000011728 16 1 -0.000000719 -0.000005760 -0.000008216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090129 RMS 0.000033674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061022 RMS 0.000018995 Search for a local minimum. Step number 5 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.68D-07 DEPred=-9.79D-07 R= 7.84D-01 Trust test= 7.84D-01 RLast= 1.02D-02 DXMaxT set to 4.73D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00290 0.00310 0.00644 0.01581 0.02254 Eigenvalues --- 0.02834 0.03441 0.03830 0.04508 0.04776 Eigenvalues --- 0.05370 0.05417 0.05478 0.08381 0.09584 Eigenvalues --- 0.11486 0.12258 0.13045 0.15887 0.16000 Eigenvalues --- 0.16000 0.16010 0.16528 0.20814 0.21520 Eigenvalues --- 0.21998 0.23520 0.28729 0.29667 0.31559 Eigenvalues --- 0.31916 0.31971 0.32068 0.32096 0.32140 Eigenvalues --- 0.32354 0.33244 0.33345 0.33719 0.47049 Eigenvalues --- 0.53065 0.57457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.34806780D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93054 0.09963 -0.06356 0.03338 Iteration 1 RMS(Cart)= 0.00051589 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89452 -0.00001 0.00016 -0.00020 -0.00003 2.89449 R2 2.07116 -0.00002 0.00007 -0.00014 -0.00006 2.07109 R3 2.07339 -0.00001 0.00002 -0.00003 -0.00002 2.07337 R4 2.07351 -0.00001 0.00002 -0.00002 -0.00001 2.07350 R5 2.91197 -0.00002 -0.00001 -0.00009 -0.00010 2.91187 R6 2.07678 -0.00002 0.00002 -0.00008 -0.00006 2.07672 R7 2.07500 -0.00002 0.00000 -0.00006 -0.00005 2.07494 R8 2.84173 -0.00002 0.00016 -0.00021 -0.00005 2.84168 R9 2.07779 -0.00001 0.00001 -0.00005 -0.00004 2.07775 R10 2.08183 -0.00003 -0.00000 -0.00008 -0.00008 2.08174 R11 2.52007 -0.00004 -0.00000 -0.00008 -0.00008 2.51998 R12 2.05892 0.00002 0.00001 0.00005 0.00006 2.05898 R13 2.06081 0.00002 0.00006 0.00003 0.00008 2.06090 R14 2.59623 -0.00006 -0.00012 -0.00001 -0.00013 2.59610 R15 1.82689 -0.00001 0.00002 -0.00003 -0.00001 1.82688 A1 1.94453 0.00000 0.00018 -0.00017 0.00001 1.94455 A2 1.94082 0.00001 -0.00002 0.00012 0.00010 1.94092 A3 1.94133 -0.00000 -0.00003 -0.00000 -0.00003 1.94131 A4 1.87941 -0.00001 -0.00006 -0.00003 -0.00009 1.87932 A5 1.87881 -0.00000 -0.00007 0.00000 -0.00006 1.87875 A6 1.87579 0.00000 -0.00002 0.00008 0.00005 1.87585 A7 1.97214 -0.00001 0.00017 -0.00024 -0.00007 1.97208 A8 1.91283 -0.00001 -0.00004 -0.00014 -0.00018 1.91265 A9 1.91979 -0.00000 -0.00006 0.00004 -0.00002 1.91977 A10 1.90361 0.00001 0.00001 0.00005 0.00006 1.90367 A11 1.90020 0.00001 -0.00014 0.00021 0.00008 1.90027 A12 1.85126 0.00001 0.00004 0.00011 0.00015 1.85141 A13 1.97976 -0.00001 0.00008 -0.00020 -0.00012 1.97964 A14 1.90555 0.00000 -0.00001 0.00009 0.00007 1.90562 A15 1.89054 0.00003 -0.00003 0.00029 0.00026 1.89080 A16 1.91633 0.00001 0.00003 -0.00002 0.00001 1.91634 A17 1.91728 -0.00004 -0.00012 -0.00023 -0.00035 1.91692 A18 1.84970 0.00000 0.00005 0.00010 0.00016 1.84985 A19 2.15928 0.00005 0.00011 0.00013 0.00023 2.15951 A20 2.05856 -0.00002 -0.00014 0.00002 -0.00012 2.05844 A21 2.06527 -0.00002 0.00003 -0.00015 -0.00012 2.06514 A22 2.12478 -0.00002 -0.00030 0.00016 -0.00015 2.12464 A23 2.13491 0.00001 0.00024 -0.00018 0.00006 2.13497 A24 2.02348 0.00001 0.00007 0.00003 0.00010 2.02358 A25 1.90043 -0.00002 0.00019 -0.00037 -0.00018 1.90025 D1 -3.14019 0.00000 -0.00011 0.00038 0.00027 -3.13992 D2 -1.01336 0.00000 -0.00000 0.00018 0.00017 -1.01319 D3 1.01552 -0.00000 -0.00001 0.00024 0.00023 1.01575 D4 -1.04341 -0.00000 -0.00007 0.00031 0.00023 -1.04318 D5 1.08342 -0.00000 0.00003 0.00011 0.00014 1.08356 D6 3.11229 -0.00000 0.00003 0.00017 0.00020 3.11249 D7 1.04663 0.00000 -0.00013 0.00049 0.00036 1.04699 D8 -3.10973 0.00000 -0.00003 0.00028 0.00026 -3.10947 D9 -1.08085 0.00000 -0.00003 0.00035 0.00032 -1.08053 D10 3.10740 -0.00001 0.00050 -0.00007 0.00043 3.10783 D11 -1.03266 -0.00001 0.00058 -0.00017 0.00041 -1.03225 D12 0.97402 0.00001 0.00062 0.00015 0.00078 0.97480 D13 0.97539 0.00000 0.00042 0.00024 0.00066 0.97606 D14 3.11852 0.00000 0.00051 0.00014 0.00064 3.11916 D15 -1.15798 0.00003 0.00055 0.00046 0.00101 -1.15698 D16 -1.03734 -0.00001 0.00045 -0.00003 0.00041 -1.03692 D17 1.10579 -0.00001 0.00053 -0.00013 0.00039 1.10618 D18 3.11247 0.00001 0.00057 0.00019 0.00076 3.11323 D19 2.05509 -0.00000 -0.00009 0.00043 0.00034 2.05543 D20 -1.07238 0.00000 0.00019 0.00040 0.00059 -1.07179 D21 -0.08207 -0.00000 -0.00015 0.00048 0.00032 -0.08175 D22 3.07364 0.00000 0.00013 0.00044 0.00057 3.07421 D23 -2.10963 0.00001 -0.00016 0.00050 0.00033 -2.10930 D24 1.04608 0.00002 0.00012 0.00046 0.00058 1.04666 D25 0.01289 -0.00001 -0.00002 -0.00011 -0.00013 0.01276 D26 -3.13316 0.00004 0.00088 0.00007 0.00095 -3.13221 D27 3.14032 -0.00002 -0.00030 -0.00008 -0.00038 3.13994 D28 -0.00574 0.00004 0.00059 0.00011 0.00071 -0.00503 D29 -3.13702 -0.00004 -0.00059 -0.00049 -0.00108 -3.13810 D30 0.00035 0.00001 0.00026 -0.00032 -0.00006 0.00029 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001712 0.001800 YES RMS Displacement 0.000516 0.001200 YES Predicted change in Energy=-1.168625D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5317 -DE/DX = 0.0 ! ! R2 R(1,14) 1.096 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0972 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0973 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5409 -DE/DX = 0.0 ! ! R6 R(2,12) 1.099 -DE/DX = 0.0 ! ! R7 R(2,13) 1.098 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5038 -DE/DX = 0.0 ! ! R9 R(3,10) 1.0995 -DE/DX = 0.0 ! ! R10 R(3,11) 1.1017 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3336 -DE/DX = 0.0 ! ! R12 R(4,9) 1.0895 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0905 -DE/DX = 0.0 ! ! R14 R(5,7) 1.3739 -DE/DX = -0.0001 ! ! R15 R(7,8) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.4136 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.2006 -DE/DX = 0.0 ! ! A3 A(2,1,16) 111.2302 -DE/DX = 0.0 ! ! A4 A(14,1,15) 107.6822 -DE/DX = 0.0 ! ! A5 A(14,1,16) 107.6478 -DE/DX = 0.0 ! ! A6 A(15,1,16) 107.4751 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.9955 -DE/DX = 0.0 ! ! A8 A(1,2,12) 109.5971 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.9958 -DE/DX = 0.0 ! ! A10 A(3,2,12) 109.0689 -DE/DX = 0.0 ! ! A11 A(3,2,13) 108.8734 -DE/DX = 0.0 ! ! A12 A(12,2,13) 106.0697 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.4319 -DE/DX = 0.0 ! ! A14 A(2,3,10) 109.1801 -DE/DX = 0.0 ! ! A15 A(2,3,11) 108.3198 -DE/DX = 0.0 ! ! A16 A(4,3,10) 109.7977 -DE/DX = 0.0 ! ! A17 A(4,3,11) 109.8518 -DE/DX = 0.0 ! ! A18 A(10,3,11) 105.9799 -DE/DX = 0.0 ! ! A19 A(3,4,5) 123.7174 -DE/DX = 0.0 ! ! A20 A(3,4,9) 117.9468 -DE/DX = 0.0 ! ! A21 A(5,4,9) 118.331 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.7412 -DE/DX = 0.0 ! ! A23 A(4,5,7) 122.3213 -DE/DX = 0.0 ! ! A24 A(6,5,7) 115.937 -DE/DX = 0.0 ! ! A25 A(5,7,8) 108.8865 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -179.9197 -DE/DX = 0.0 ! ! D2 D(14,1,2,12) -58.0613 -DE/DX = 0.0 ! ! D3 D(14,1,2,13) 58.1848 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) -59.7832 -DE/DX = 0.0 ! ! D5 D(15,1,2,12) 62.0752 -DE/DX = 0.0 ! ! D6 D(15,1,2,13) 178.3213 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 59.9675 -DE/DX = 0.0 ! ! D8 D(16,1,2,12) -178.1741 -DE/DX = 0.0 ! ! D9 D(16,1,2,13) -61.928 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 178.0407 -DE/DX = 0.0 ! ! D11 D(1,2,3,10) -59.1671 -DE/DX = 0.0 ! ! D12 D(1,2,3,11) 55.8073 -DE/DX = 0.0 ! ! D13 D(12,2,3,4) 55.8859 -DE/DX = 0.0 ! ! D14 D(12,2,3,10) 178.6781 -DE/DX = 0.0 ! ! D15 D(12,2,3,11) -66.3475 -DE/DX = 0.0 ! ! D16 D(13,2,3,4) -59.4351 -DE/DX = 0.0 ! ! D17 D(13,2,3,10) 63.357 -DE/DX = 0.0 ! ! D18 D(13,2,3,11) 178.3315 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 117.7482 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -61.4428 -DE/DX = 0.0 ! ! D21 D(10,3,4,5) -4.7025 -DE/DX = 0.0 ! ! D22 D(10,3,4,9) 176.1066 -DE/DX = 0.0 ! ! D23 D(11,3,4,5) -120.8732 -DE/DX = 0.0 ! ! D24 D(11,3,4,9) 59.9359 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.7388 -DE/DX = 0.0 ! ! D26 D(3,4,5,7) -179.517 -DE/DX = 0.0 ! ! D27 D(9,4,5,6) 179.9268 -DE/DX = 0.0 ! ! D28 D(9,4,5,7) -0.3289 -DE/DX = 0.0 ! ! D29 D(4,5,7,8) -179.7379 -DE/DX = 0.0 ! ! D30 D(6,5,7,8) 0.0202 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022754 -0.013729 0.015409 2 6 0 1.374831 -0.574271 -0.265131 3 6 0 2.448271 -0.022246 0.692740 4 6 0 3.815701 -0.601471 0.456137 5 6 0 4.873267 0.123280 0.089158 6 1 0 4.807984 1.202655 -0.052115 7 8 0 6.108316 -0.437666 -0.128790 8 1 0 6.728747 0.259708 -0.380465 9 1 0 3.943353 -1.676380 0.580075 10 1 0 2.486489 1.072690 0.600020 11 1 0 2.128570 -0.228086 1.726697 12 1 0 1.354593 -1.670384 -0.188359 13 1 0 1.670011 -0.347331 -1.298117 14 1 0 -0.765160 -0.423917 -0.678719 15 1 0 -0.349988 -0.255371 1.034404 16 1 0 -0.040430 1.078688 -0.085994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531716 0.000000 3 C 2.562189 1.540948 0.000000 4 C 3.908122 2.545351 1.503778 0.000000 5 C 4.898493 3.584851 2.503217 1.333562 0.000000 6 H 4.981985 3.871611 2.761057 2.120806 1.090536 7 O 6.147400 4.737417 3.774044 2.371720 1.373865 8 H 6.768622 5.419708 4.421961 3.150773 1.918844 9 H 4.337425 2.919987 2.232515 1.089534 2.084351 10 H 2.796135 2.167198 1.099519 2.142504 2.618983 11 H 2.757290 2.157624 1.101656 2.144796 3.215331 12 H 2.164050 1.098985 2.165370 2.759529 3.959206 13 H 2.168431 1.098041 2.162147 2.783160 3.522337 14 H 1.096009 2.184771 3.516871 4.722681 5.716724 15 H 1.097189 2.183000 2.828663 4.219851 5.321585 16 H 1.097255 2.183421 2.830567 4.241059 5.008782 6 7 8 9 10 6 H 0.000000 7 O 2.094611 0.000000 8 H 2.164785 0.966750 0.000000 9 H 3.071823 2.593061 3.525549 0.000000 10 H 2.414852 3.991236 4.429339 3.111308 0.000000 11 H 3.520006 4.396035 5.083277 2.589543 1.757704 12 H 4.494309 4.911315 5.713465 2.700408 3.070372 13 H 3.715084 4.590646 5.177006 3.234511 2.507193 14 H 5.839375 6.895454 7.530933 5.032229 3.801083 15 H 5.469098 6.564750 7.237102 4.545158 3.161967 16 H 4.850116 6.333106 6.824895 4.889230 2.618390 11 12 13 14 15 11 H 0.000000 12 H 2.519266 0.000000 13 H 3.061698 1.755426 0.000000 14 H 3.768030 2.507486 2.513878 0.000000 15 H 2.573570 2.530417 3.086990 1.770754 0.000000 16 H 3.114171 3.084471 2.535425 1.770418 1.769415 16 16 H 0.000000 Stoichiometry C5H10O Framework group C1[X(C5H10O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.060954 0.121677 -0.189670 2 6 0 -1.655053 -0.483146 -0.251199 3 6 0 -0.594887 0.384950 0.453768 4 6 0 0.780763 -0.222291 0.439862 5 6 0 1.832518 0.340834 -0.156031 6 1 0 1.755840 1.300405 -0.668488 7 8 0 3.075455 -0.244488 -0.159260 8 1 0 3.689608 0.327806 -0.638741 9 1 0 0.919876 -1.182958 0.934686 10 1 0 -0.568599 1.377551 -0.018453 11 1 0 -0.919565 0.552069 1.493144 12 1 0 -1.663237 -1.482225 0.206557 13 1 0 -1.355144 -0.630501 -1.297160 14 1 0 -3.793629 -0.516432 -0.696859 15 1 0 -3.392646 0.249922 0.848289 16 1 0 -3.090464 1.108122 -0.669278 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1092721 1.2014495 1.1905515 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16869 -10.23062 -10.18020 -10.17574 -10.17010 Alpha occ. eigenvalues -- -10.16505 -1.04451 -0.79396 -0.74219 -0.66793 Alpha occ. eigenvalues -- -0.58720 -0.55409 -0.53441 -0.46223 -0.43124 Alpha occ. eigenvalues -- -0.41719 -0.39563 -0.37208 -0.36647 -0.34517 Alpha occ. eigenvalues -- -0.33552 -0.33271 -0.32304 -0.21008 Alpha virt. eigenvalues -- 0.04793 0.06376 0.10221 0.12642 0.14084 Alpha virt. eigenvalues -- 0.15430 0.16850 0.18166 0.18559 0.19660 Alpha virt. eigenvalues -- 0.19930 0.24328 0.25552 0.26158 0.32302 Alpha virt. eigenvalues -- 0.40916 0.51996 0.52910 0.53426 0.54738 Alpha virt. eigenvalues -- 0.56008 0.60172 0.61488 0.65351 0.66430 Alpha virt. eigenvalues -- 0.68841 0.69454 0.70872 0.78020 0.81181 Alpha virt. eigenvalues -- 0.84018 0.84821 0.87668 0.87796 0.90548 Alpha virt. eigenvalues -- 0.91548 0.92283 0.94041 0.94603 0.95213 Alpha virt. eigenvalues -- 0.96385 0.98376 1.06350 1.10891 1.19493 Alpha virt. eigenvalues -- 1.21828 1.30137 1.39370 1.42384 1.43633 Alpha virt. eigenvalues -- 1.48173 1.54081 1.59600 1.65558 1.68634 Alpha virt. eigenvalues -- 1.77508 1.84161 1.86606 1.88440 1.91709 Alpha virt. eigenvalues -- 1.94581 1.97253 1.98061 2.03842 2.12938 Alpha virt. eigenvalues -- 2.16075 2.24689 2.28792 2.30450 2.32136 Alpha virt. eigenvalues -- 2.38620 2.42127 2.49646 2.52059 2.53467 Alpha virt. eigenvalues -- 2.60311 2.70126 2.84603 2.87940 3.02454 Alpha virt. eigenvalues -- 3.77161 4.12177 4.18127 4.30643 4.41298 Alpha virt. eigenvalues -- 4.51758 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.074106 0.357625 -0.040655 0.004026 0.000015 -0.000006 2 C 0.357625 5.003133 0.370967 -0.048225 -0.002201 0.000115 3 C -0.040655 0.370967 4.997621 0.387113 -0.010056 -0.006945 4 C 0.004026 -0.048225 0.387113 4.932789 0.664117 -0.063251 5 C 0.000015 -0.002201 -0.010056 0.664117 4.706354 0.357435 6 H -0.000006 0.000115 -0.006945 -0.063251 0.357435 0.633565 7 O 0.000000 0.000002 0.002055 -0.043200 0.268228 -0.046458 8 H -0.000000 0.000002 -0.000237 0.006615 -0.020501 -0.009341 9 H -0.000011 -0.002102 -0.049698 0.354930 -0.040772 0.006860 10 H -0.002708 -0.038159 0.366148 -0.039047 -0.008388 0.007402 11 H -0.002202 -0.051587 0.367185 -0.035885 -0.000015 0.000050 12 H -0.038111 0.378078 -0.042269 -0.002025 0.000140 0.000018 13 H -0.036215 0.370631 -0.039437 0.002407 0.001468 0.000066 14 H 0.372353 -0.026466 0.003992 -0.000131 0.000000 0.000000 15 H 0.377330 -0.035254 -0.004330 0.000020 -0.000003 0.000000 16 H 0.377101 -0.034991 -0.004443 0.000092 0.000005 -0.000001 7 8 9 10 11 12 1 C 0.000000 -0.000000 -0.000011 -0.002708 -0.002202 -0.038111 2 C 0.000002 0.000002 -0.002102 -0.038159 -0.051587 0.378078 3 C 0.002055 -0.000237 -0.049698 0.366148 0.367185 -0.042269 4 C -0.043200 0.006615 0.354930 -0.039047 -0.035885 -0.002025 5 C 0.268228 -0.020501 -0.040772 -0.008388 -0.000015 0.000140 6 H -0.046458 -0.009341 0.006860 0.007402 0.000050 0.000018 7 O 8.172418 0.239209 -0.002322 0.000041 -0.000032 0.000001 8 H 0.239209 0.377031 -0.000071 0.000002 0.000004 0.000000 9 H -0.002322 -0.000071 0.600910 0.005098 -0.002173 0.003531 10 H 0.000041 0.000002 0.005098 0.616719 -0.038463 0.005798 11 H -0.000032 0.000004 -0.002173 -0.038463 0.620962 -0.004766 12 H 0.000001 0.000000 0.003531 0.005798 -0.004766 0.607792 13 H -0.000031 0.000001 -0.000199 -0.005524 0.006409 -0.038613 14 H -0.000000 0.000000 0.000002 -0.000055 -0.000070 -0.002859 15 H -0.000000 0.000000 0.000002 -0.000379 0.005434 -0.004386 16 H 0.000000 0.000000 0.000004 0.004728 -0.000359 0.005231 13 14 15 16 1 C -0.036215 0.372353 0.377330 0.377101 2 C 0.370631 -0.026466 -0.035254 -0.034991 3 C -0.039437 0.003992 -0.004330 -0.004443 4 C 0.002407 -0.000131 0.000020 0.000092 5 C 0.001468 0.000000 -0.000003 0.000005 6 H 0.000066 0.000000 0.000000 -0.000001 7 O -0.000031 -0.000000 -0.000000 0.000000 8 H 0.000001 0.000000 0.000000 0.000000 9 H -0.000199 0.000002 0.000002 0.000004 10 H -0.005524 -0.000055 -0.000379 0.004728 11 H 0.006409 -0.000070 0.005434 -0.000359 12 H -0.038613 -0.002859 -0.004386 0.005231 13 H 0.605797 -0.002789 0.005177 -0.004332 14 H -0.002789 0.576053 -0.031184 -0.031528 15 H 0.005177 -0.031184 0.579397 -0.033026 16 H -0.004332 -0.031528 -0.033026 0.581803 Mulliken charges: 1 1 C -0.442646 2 C -0.241568 3 C -0.297009 4 C -0.120346 5 C 0.084173 6 H 0.120489 7 O -0.589909 8 H 0.407288 9 H 0.126010 10 H 0.126786 11 H 0.135507 12 H 0.132440 13 H 0.135184 14 H 0.142681 15 H 0.141202 16 H 0.139718 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019045 2 C 0.026056 3 C -0.034716 4 C 0.005664 5 C 0.204662 7 O -0.182621 Electronic spatial extent (au): = 999.7298 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4266 Y= 1.3988 Z= -0.9326 Tot= 1.7345 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1973 YY= -37.6145 ZZ= -37.9830 XY= 5.0371 XZ= -4.1027 YZ= -1.8582 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4010 YY= -1.0162 ZZ= -1.3848 XY= 5.0371 XZ= -4.1027 YZ= -1.8582 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.1088 YYY= -0.0642 ZZZ= -1.7390 XYY= 5.6039 XXY= 15.1780 XXZ= -15.3386 XZZ= 5.7099 YZZ= -0.1481 YYZ= -0.8218 XYZ= -3.6563 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -978.0330 YYYY= -98.4725 ZZZZ= -86.6756 XXXY= 60.4983 XXXZ= -59.7495 YYYX= 0.3437 YYYZ= -4.0279 ZZZX= -8.6473 ZZZY= -0.8567 XXYY= -197.7754 XXZZ= -188.0776 YYZZ= -30.7045 XXYZ= -8.8853 YYXZ= -1.3629 ZZXY= 0.6834 N-N= 2.262998585026D+02 E-N=-1.084280710713D+03 KE= 2.691386064032D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C5H10O1\BESSELMAN\06-Aug-202 0\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H10O pentanal eno l tautomer\\0,1\C,-0.022753637,-0.0137288661,0.0154094142\C,1.37483128 77,-0.5742708076,-0.2651309013\C,2.4482709714,-0.0222457374,0.69273986 69\C,3.8157006784,-0.6014714326,0.4561371289\C,4.8732673829,0.12328044 ,0.0891577962\H,4.8079836275,1.2026547301,-0.0521150225\O,6.1083156246 ,-0.4376657327,-0.1287898454\H,6.7287471433,0.2597081453,-0.3804647231 \H,3.943352792,-1.6763803221,0.5800754152\H,2.4864886792,1.0726898876, 0.6000202178\H,2.1285701014,-0.2280856879,1.7266965648\H,1.354593368,- 1.6703837112,-0.1883593175\H,1.6700112475,-0.3473305652,-1.2981170347\ H,-0.7651604742,-0.4239171569,-0.6787189768\H,-0.349987989,-0.25537072 96,1.0344044552\H,-0.0404298035,1.0786875463,-0.0859940378\\Version=ES 64L-G16RevC.01\State=1-A\HF=-271.747744\RMSD=3.889e-09\RMSF=3.367e-05\ Dipole=0.1741547,0.6423201,-0.1508801\Quadrupole=1.8678814,0.0160659,- 1.8839473,4.5521178,-1.573831,-0.9633563\PG=C01 [X(C5H10O1)]\\@ The archive entry for this job was punched. GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU Job cpu time: 0 days 0 hours 8 minutes 8.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 41.8 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 6 08:03:13 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/513618/Gau-23466.chk" ----------------------------- C5H10O pentanal enol tautomer ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.022753637,-0.0137288661,0.0154094142 C,0,1.3748312877,-0.5742708076,-0.2651309013 C,0,2.4482709714,-0.0222457374,0.6927398669 C,0,3.8157006784,-0.6014714326,0.4561371289 C,0,4.8732673829,0.12328044,0.0891577962 H,0,4.8079836275,1.2026547301,-0.0521150225 O,0,6.1083156246,-0.4376657327,-0.1287898454 H,0,6.7287471433,0.2597081453,-0.3804647231 H,0,3.943352792,-1.6763803221,0.5800754152 H,0,2.4864886792,1.0726898876,0.6000202178 H,0,2.1285701014,-0.2280856879,1.7266965648 H,0,1.354593368,-1.6703837112,-0.1883593175 H,0,1.6700112475,-0.3473305652,-1.2981170347 H,0,-0.7651604742,-0.4239171569,-0.6787189768 H,0,-0.349987989,-0.2553707296,1.0344044552 H,0,-0.0404298035,1.0786875463,-0.0859940378 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5317 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.096 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0972 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0973 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5409 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.099 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.098 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5038 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.0995 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.1017 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3336 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.0905 calculate D2E/DX2 analytically ! ! R14 R(5,7) 1.3739 calculate D2E/DX2 analytically ! ! R15 R(7,8) 0.9668 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 111.4136 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 111.2006 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 111.2302 calculate D2E/DX2 analytically ! ! A4 A(14,1,15) 107.6822 calculate D2E/DX2 analytically ! ! A5 A(14,1,16) 107.6478 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 107.4751 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.9955 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 109.5971 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 109.9958 calculate D2E/DX2 analytically ! ! A10 A(3,2,12) 109.0689 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 108.8734 calculate D2E/DX2 analytically ! ! A12 A(12,2,13) 106.0697 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.4319 calculate D2E/DX2 analytically ! ! A14 A(2,3,10) 109.1801 calculate D2E/DX2 analytically ! ! A15 A(2,3,11) 108.3198 calculate D2E/DX2 analytically ! ! A16 A(4,3,10) 109.7977 calculate D2E/DX2 analytically ! ! A17 A(4,3,11) 109.8518 calculate D2E/DX2 analytically ! ! A18 A(10,3,11) 105.9799 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 123.7174 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 117.9468 calculate D2E/DX2 analytically ! ! A21 A(5,4,9) 118.331 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.7412 calculate D2E/DX2 analytically ! ! A23 A(4,5,7) 122.3213 calculate D2E/DX2 analytically ! ! A24 A(6,5,7) 115.937 calculate D2E/DX2 analytically ! ! A25 A(5,7,8) 108.8865 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) -179.9197 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,12) -58.0613 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,13) 58.1848 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,3) -59.7832 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,12) 62.0752 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,13) 178.3213 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) 59.9675 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,12) -178.1741 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,13) -61.928 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 178.0407 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,10) -59.1671 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,11) 55.8073 calculate D2E/DX2 analytically ! ! D13 D(12,2,3,4) 55.8859 calculate D2E/DX2 analytically ! ! D14 D(12,2,3,10) 178.6781 calculate D2E/DX2 analytically ! ! D15 D(12,2,3,11) -66.3475 calculate D2E/DX2 analytically ! ! D16 D(13,2,3,4) -59.4351 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,10) 63.357 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,11) 178.3315 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 117.7482 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,9) -61.4428 calculate D2E/DX2 analytically ! ! D21 D(10,3,4,5) -4.7025 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,9) 176.1066 calculate D2E/DX2 analytically ! ! D23 D(11,3,4,5) -120.8732 calculate D2E/DX2 analytically ! ! D24 D(11,3,4,9) 59.9359 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 0.7388 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,7) -179.517 calculate D2E/DX2 analytically ! ! D27 D(9,4,5,6) 179.9268 calculate D2E/DX2 analytically ! ! D28 D(9,4,5,7) -0.3289 calculate D2E/DX2 analytically ! ! D29 D(4,5,7,8) -179.7379 calculate D2E/DX2 analytically ! ! D30 D(6,5,7,8) 0.0202 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 -0.022754 -0.013729 0.015409 2 6 0 1.374831 -0.574271 -0.265131 3 6 0 2.448271 -0.022246 0.692740 4 6 0 3.815701 -0.601471 0.456137 5 6 0 4.873267 0.123280 0.089158 6 1 0 4.807984 1.202655 -0.052115 7 8 0 6.108316 -0.437666 -0.128790 8 1 0 6.728747 0.259708 -0.380465 9 1 0 3.943353 -1.676380 0.580075 10 1 0 2.486489 1.072690 0.600020 11 1 0 2.128570 -0.228086 1.726697 12 1 0 1.354593 -1.670384 -0.188359 13 1 0 1.670011 -0.347331 -1.298117 14 1 0 -0.765160 -0.423917 -0.678719 15 1 0 -0.349988 -0.255371 1.034404 16 1 0 -0.040430 1.078688 -0.085994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531716 0.000000 3 C 2.562189 1.540948 0.000000 4 C 3.908122 2.545351 1.503778 0.000000 5 C 4.898493 3.584851 2.503217 1.333562 0.000000 6 H 4.981985 3.871611 2.761057 2.120806 1.090536 7 O 6.147400 4.737417 3.774044 2.371720 1.373865 8 H 6.768622 5.419708 4.421961 3.150773 1.918844 9 H 4.337425 2.919987 2.232515 1.089534 2.084351 10 H 2.796135 2.167198 1.099519 2.142504 2.618983 11 H 2.757290 2.157624 1.101656 2.144796 3.215331 12 H 2.164050 1.098985 2.165370 2.759529 3.959206 13 H 2.168431 1.098041 2.162147 2.783160 3.522337 14 H 1.096009 2.184771 3.516871 4.722681 5.716724 15 H 1.097189 2.183000 2.828663 4.219851 5.321585 16 H 1.097255 2.183421 2.830567 4.241059 5.008782 6 7 8 9 10 6 H 0.000000 7 O 2.094611 0.000000 8 H 2.164785 0.966750 0.000000 9 H 3.071823 2.593061 3.525549 0.000000 10 H 2.414852 3.991236 4.429339 3.111308 0.000000 11 H 3.520006 4.396035 5.083277 2.589543 1.757704 12 H 4.494309 4.911315 5.713465 2.700408 3.070372 13 H 3.715084 4.590646 5.177006 3.234511 2.507193 14 H 5.839375 6.895454 7.530933 5.032229 3.801083 15 H 5.469098 6.564750 7.237102 4.545158 3.161967 16 H 4.850116 6.333106 6.824895 4.889230 2.618390 11 12 13 14 15 11 H 0.000000 12 H 2.519266 0.000000 13 H 3.061698 1.755426 0.000000 14 H 3.768030 2.507486 2.513878 0.000000 15 H 2.573570 2.530417 3.086990 1.770754 0.000000 16 H 3.114171 3.084471 2.535425 1.770418 1.769415 16 16 H 0.000000 Stoichiometry C5H10O Framework group C1[X(C5H10O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.060954 0.121677 -0.189670 2 6 0 -1.655053 -0.483146 -0.251199 3 6 0 -0.594887 0.384950 0.453768 4 6 0 0.780763 -0.222291 0.439862 5 6 0 1.832518 0.340834 -0.156031 6 1 0 1.755840 1.300405 -0.668488 7 8 0 3.075455 -0.244488 -0.159260 8 1 0 3.689608 0.327806 -0.638741 9 1 0 0.919876 -1.182958 0.934686 10 1 0 -0.568599 1.377551 -0.018453 11 1 0 -0.919565 0.552069 1.493144 12 1 0 -1.663237 -1.482225 0.206557 13 1 0 -1.355144 -0.630501 -1.297160 14 1 0 -3.793629 -0.516432 -0.696859 15 1 0 -3.392646 0.249922 0.848289 16 1 0 -3.090464 1.108122 -0.669278 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1092721 1.2014495 1.1905515 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 226.2998585026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.38D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "/scratch/webmo-13362/513618/Gau-23466.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. 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) = -271.747744010 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 110 NOA= 24 NOB= 24 NVA= 86 NVB= 86 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=29835745. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 4.05D-15 1.96D-09 XBig12= 6.04D+01 5.72D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.05D-15 1.96D-09 XBig12= 6.83D+00 8.33D-01. 48 vectors produced by pass 2 Test12= 4.05D-15 1.96D-09 XBig12= 5.36D-02 4.21D-02. 48 vectors produced by pass 3 Test12= 4.05D-15 1.96D-09 XBig12= 7.75D-05 1.66D-03. 48 vectors produced by pass 4 Test12= 4.05D-15 1.96D-09 XBig12= 6.50D-08 3.74D-05. 21 vectors produced by pass 5 Test12= 4.05D-15 1.96D-09 XBig12= 3.48D-11 9.81D-07. 3 vectors produced by pass 6 Test12= 4.05D-15 1.96D-09 XBig12= 1.85D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 58.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16869 -10.23062 -10.18020 -10.17574 -10.17010 Alpha occ. eigenvalues -- -10.16505 -1.04451 -0.79396 -0.74219 -0.66793 Alpha occ. eigenvalues -- -0.58720 -0.55409 -0.53441 -0.46223 -0.43124 Alpha occ. eigenvalues -- -0.41719 -0.39563 -0.37208 -0.36647 -0.34517 Alpha occ. eigenvalues -- -0.33552 -0.33271 -0.32304 -0.21008 Alpha virt. eigenvalues -- 0.04793 0.06376 0.10221 0.12642 0.14084 Alpha virt. eigenvalues -- 0.15430 0.16850 0.18166 0.18559 0.19660 Alpha virt. eigenvalues -- 0.19930 0.24328 0.25552 0.26158 0.32302 Alpha virt. eigenvalues -- 0.40916 0.51996 0.52910 0.53426 0.54738 Alpha virt. eigenvalues -- 0.56008 0.60172 0.61488 0.65351 0.66430 Alpha virt. eigenvalues -- 0.68841 0.69454 0.70872 0.78020 0.81181 Alpha virt. eigenvalues -- 0.84018 0.84821 0.87668 0.87796 0.90548 Alpha virt. eigenvalues -- 0.91548 0.92283 0.94041 0.94603 0.95213 Alpha virt. eigenvalues -- 0.96385 0.98376 1.06350 1.10891 1.19493 Alpha virt. eigenvalues -- 1.21828 1.30137 1.39370 1.42384 1.43633 Alpha virt. eigenvalues -- 1.48173 1.54081 1.59600 1.65558 1.68634 Alpha virt. eigenvalues -- 1.77508 1.84161 1.86606 1.88440 1.91709 Alpha virt. eigenvalues -- 1.94581 1.97253 1.98061 2.03842 2.12938 Alpha virt. eigenvalues -- 2.16075 2.24689 2.28792 2.30450 2.32136 Alpha virt. eigenvalues -- 2.38620 2.42127 2.49646 2.52059 2.53467 Alpha virt. eigenvalues -- 2.60311 2.70126 2.84603 2.87940 3.02454 Alpha virt. eigenvalues -- 3.77161 4.12177 4.18127 4.30643 4.41298 Alpha virt. eigenvalues -- 4.51758 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.074106 0.357625 -0.040655 0.004026 0.000015 -0.000006 2 C 0.357625 5.003132 0.370967 -0.048225 -0.002201 0.000115 3 C -0.040655 0.370967 4.997621 0.387113 -0.010056 -0.006945 4 C 0.004026 -0.048225 0.387113 4.932789 0.664117 -0.063251 5 C 0.000015 -0.002201 -0.010056 0.664117 4.706354 0.357435 6 H -0.000006 0.000115 -0.006945 -0.063251 0.357435 0.633565 7 O 0.000000 0.000002 0.002055 -0.043200 0.268228 -0.046458 8 H -0.000000 0.000002 -0.000237 0.006615 -0.020501 -0.009341 9 H -0.000011 -0.002102 -0.049698 0.354930 -0.040772 0.006860 10 H -0.002708 -0.038159 0.366148 -0.039047 -0.008388 0.007402 11 H -0.002202 -0.051587 0.367185 -0.035885 -0.000015 0.000050 12 H -0.038111 0.378078 -0.042269 -0.002025 0.000140 0.000018 13 H -0.036215 0.370631 -0.039437 0.002407 0.001468 0.000066 14 H 0.372353 -0.026466 0.003992 -0.000131 0.000000 0.000000 15 H 0.377330 -0.035254 -0.004330 0.000020 -0.000003 0.000000 16 H 0.377101 -0.034991 -0.004443 0.000092 0.000005 -0.000001 7 8 9 10 11 12 1 C 0.000000 -0.000000 -0.000011 -0.002708 -0.002202 -0.038111 2 C 0.000002 0.000002 -0.002102 -0.038159 -0.051587 0.378078 3 C 0.002055 -0.000237 -0.049698 0.366148 0.367185 -0.042269 4 C -0.043200 0.006615 0.354930 -0.039047 -0.035885 -0.002025 5 C 0.268228 -0.020501 -0.040772 -0.008388 -0.000015 0.000140 6 H -0.046458 -0.009341 0.006860 0.007402 0.000050 0.000018 7 O 8.172418 0.239209 -0.002322 0.000041 -0.000032 0.000001 8 H 0.239209 0.377031 -0.000071 0.000002 0.000004 0.000000 9 H -0.002322 -0.000071 0.600910 0.005098 -0.002173 0.003531 10 H 0.000041 0.000002 0.005098 0.616719 -0.038463 0.005798 11 H -0.000032 0.000004 -0.002173 -0.038463 0.620962 -0.004766 12 H 0.000001 0.000000 0.003531 0.005798 -0.004766 0.607792 13 H -0.000031 0.000001 -0.000199 -0.005524 0.006409 -0.038613 14 H -0.000000 0.000000 0.000002 -0.000055 -0.000070 -0.002859 15 H -0.000000 0.000000 0.000002 -0.000379 0.005434 -0.004386 16 H 0.000000 0.000000 0.000004 0.004728 -0.000359 0.005231 13 14 15 16 1 C -0.036215 0.372353 0.377330 0.377101 2 C 0.370631 -0.026466 -0.035254 -0.034991 3 C -0.039437 0.003992 -0.004330 -0.004443 4 C 0.002407 -0.000131 0.000020 0.000092 5 C 0.001468 0.000000 -0.000003 0.000005 6 H 0.000066 0.000000 0.000000 -0.000001 7 O -0.000031 -0.000000 -0.000000 0.000000 8 H 0.000001 0.000000 0.000000 0.000000 9 H -0.000199 0.000002 0.000002 0.000004 10 H -0.005524 -0.000055 -0.000379 0.004728 11 H 0.006409 -0.000070 0.005434 -0.000359 12 H -0.038613 -0.002859 -0.004386 0.005231 13 H 0.605797 -0.002789 0.005177 -0.004332 14 H -0.002789 0.576053 -0.031184 -0.031528 15 H 0.005177 -0.031184 0.579397 -0.033026 16 H -0.004332 -0.031528 -0.033026 0.581803 Mulliken charges: 1 1 C -0.442646 2 C -0.241568 3 C -0.297009 4 C -0.120346 5 C 0.084173 6 H 0.120489 7 O -0.589909 8 H 0.407288 9 H 0.126010 10 H 0.126786 11 H 0.135507 12 H 0.132440 13 H 0.135184 14 H 0.142681 15 H 0.141202 16 H 0.139718 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019045 2 C 0.026056 3 C -0.034716 4 C 0.005664 5 C 0.204662 7 O -0.182621 APT charges: 1 1 C 0.083804 2 C 0.134541 3 C 0.166986 4 C -0.169768 5 C 0.558399 6 H -0.008131 7 O -0.728130 8 H 0.289159 9 H 0.015615 10 H -0.053076 11 H -0.072329 12 H -0.054642 13 H -0.052712 14 H -0.045257 15 H -0.032095 16 H -0.032365 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025912 2 C 0.027187 3 C 0.041582 4 C -0.154154 5 C 0.550268 7 O -0.438971 Electronic spatial extent (au): = 999.7298 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4266 Y= 1.3988 Z= -0.9326 Tot= 1.7345 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1973 YY= -37.6145 ZZ= -37.9830 XY= 5.0371 XZ= -4.1027 YZ= -1.8582 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4010 YY= -1.0162 ZZ= -1.3848 XY= 5.0371 XZ= -4.1027 YZ= -1.8582 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.1088 YYY= -0.0642 ZZZ= -1.7390 XYY= 5.6039 XXY= 15.1780 XXZ= -15.3386 XZZ= 5.7099 YZZ= -0.1481 YYZ= -0.8218 XYZ= -3.6563 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -978.0330 YYYY= -98.4725 ZZZZ= -86.6756 XXXY= 60.4983 XXXZ= -59.7496 YYYX= 0.3437 YYYZ= -4.0279 ZZZX= -8.6473 ZZZY= -0.8567 XXYY= -197.7754 XXZZ= -188.0776 YYZZ= -30.7045 XXYZ= -8.8853 YYXZ= -1.3629 ZZXY= 0.6834 N-N= 2.262998585026D+02 E-N=-1.084280711577D+03 KE= 2.691386067353D+02 Exact polarizability: 80.171 3.024 49.613 -6.902 -5.197 45.197 Approx polarizability: 99.053 6.105 71.074 -13.761 -9.773 65.819 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0005 0.0010 0.0011 2.8379 3.7421 9.3067 Low frequencies --- 79.7367 97.0106 151.2819 Diagonal vibrational polarizability: 15.0441068 24.6277610 78.3238583 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 -- 79.7361 97.0104 151.2816 Red. masses -- 3.4133 2.1396 1.9178 Frc consts -- 0.0128 0.0119 0.0259 IR Inten -- 0.0850 0.5015 56.5247 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 -0.21 0.02 0.14 -0.07 -0.01 -0.06 -0.03 2 6 0.08 -0.01 0.05 -0.08 -0.10 0.12 0.02 -0.00 0.05 3 6 -0.01 -0.03 0.22 0.01 -0.10 -0.00 -0.00 0.07 -0.01 4 6 0.02 0.04 0.21 0.01 -0.11 -0.09 -0.01 0.05 -0.04 5 6 -0.09 -0.02 -0.02 0.00 0.02 0.03 0.05 0.09 0.12 6 1 -0.19 -0.09 -0.13 -0.03 0.09 0.17 0.17 0.22 0.34 7 8 -0.08 -0.00 -0.18 0.04 0.10 -0.00 -0.05 -0.12 -0.12 8 1 -0.13 0.05 -0.17 -0.00 0.15 0.01 0.19 0.26 0.64 9 1 0.10 0.10 0.31 0.02 -0.17 -0.21 -0.09 -0.07 -0.25 10 1 -0.03 0.01 0.30 -0.01 -0.12 -0.05 -0.02 0.05 -0.04 11 1 -0.08 -0.13 0.21 0.09 -0.05 0.01 0.01 0.09 -0.00 12 1 -0.02 -0.01 0.06 -0.25 -0.00 0.33 0.05 0.04 0.13 13 1 0.26 -0.03 0.11 -0.06 -0.35 0.16 0.04 -0.08 0.06 14 1 0.16 0.03 -0.32 -0.08 0.12 0.09 0.02 -0.18 0.07 15 1 -0.10 0.07 -0.27 0.01 0.48 -0.11 -0.01 0.07 -0.05 16 1 0.20 0.01 -0.24 0.19 0.02 -0.33 -0.07 -0.14 -0.18 4 5 6 A A A Frequencies -- 209.9839 247.3294 311.0651 Red. masses -- 1.3116 1.1372 2.1744 Frc consts -- 0.0341 0.0410 0.1240 IR Inten -- 57.0711 0.0243 7.2045 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.04 0.01 -0.00 0.02 0.05 -0.00 0.03 2 6 -0.02 -0.03 -0.04 0.02 0.04 -0.08 0.04 -0.00 -0.03 3 6 -0.00 -0.05 -0.06 0.00 -0.02 0.01 0.04 0.06 -0.13 4 6 0.02 -0.01 0.08 -0.00 -0.02 0.04 -0.04 -0.10 0.12 5 6 -0.02 -0.04 -0.03 -0.02 -0.02 0.00 -0.05 -0.04 0.17 6 1 -0.12 -0.15 -0.22 -0.05 -0.04 -0.02 -0.15 0.04 0.34 7 8 0.01 0.03 -0.03 -0.00 0.01 -0.00 -0.02 0.06 -0.09 8 1 0.15 0.45 0.66 -0.02 0.03 -0.01 -0.23 0.01 -0.42 9 1 0.07 0.11 0.30 0.01 0.00 0.07 -0.20 -0.18 0.01 10 1 0.03 -0.08 -0.13 0.02 0.02 0.10 0.22 -0.07 -0.40 11 1 -0.05 0.03 -0.09 -0.05 -0.10 0.01 -0.09 0.39 -0.22 12 1 -0.05 -0.04 -0.06 0.05 -0.00 -0.17 0.07 0.03 0.04 13 1 -0.07 -0.03 -0.06 0.00 0.14 -0.10 -0.00 -0.07 -0.04 14 1 -0.05 0.16 -0.00 -0.10 -0.27 0.52 0.03 0.04 0.01 15 1 0.06 -0.02 0.07 0.30 0.45 0.06 0.09 -0.07 0.05 16 1 0.08 0.11 0.15 -0.18 -0.22 -0.41 0.05 0.03 0.10 7 8 9 A A A Frequencies -- 325.4664 396.7034 573.6202 Red. masses -- 2.9264 3.8738 3.2617 Frc consts -- 0.1826 0.3592 0.6323 IR Inten -- 3.5079 8.3146 15.1780 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.07 0.08 0.19 -0.03 0.02 0.09 -0.01 0.01 2 6 0.06 -0.17 -0.08 0.18 0.07 0.07 0.01 -0.07 -0.01 3 6 -0.07 -0.08 -0.05 0.06 0.10 0.03 -0.21 0.12 0.05 4 6 -0.02 0.14 -0.01 -0.13 -0.15 -0.17 -0.17 0.07 -0.05 5 6 -0.03 0.14 0.01 -0.18 -0.08 -0.13 0.04 -0.18 0.02 6 1 0.10 0.17 0.04 -0.21 -0.06 -0.08 0.08 -0.14 0.08 7 8 -0.13 -0.07 0.03 -0.15 0.05 0.10 0.21 0.02 -0.05 8 1 -0.05 -0.31 -0.15 -0.04 0.22 0.45 -0.01 0.27 -0.05 9 1 0.05 0.11 -0.09 -0.18 -0.17 -0.22 -0.49 0.01 -0.06 10 1 -0.22 -0.07 -0.04 0.14 0.09 0.03 -0.41 0.20 0.21 11 1 -0.16 -0.14 -0.07 0.17 0.10 0.06 -0.21 -0.14 0.09 12 1 0.02 -0.17 -0.06 0.26 0.08 0.10 0.09 -0.04 0.04 13 1 0.03 -0.16 -0.09 0.25 0.06 0.09 0.09 -0.05 0.01 14 1 -0.05 0.30 0.15 0.23 -0.06 -0.00 -0.06 0.14 0.05 15 1 0.38 0.11 0.13 0.15 -0.04 0.01 0.19 0.03 0.04 16 1 0.40 0.11 0.14 0.16 -0.03 0.02 0.23 0.02 0.06 10 11 12 A A A Frequencies -- 753.1429 817.8204 882.2915 Red. masses -- 1.1040 1.7906 1.3293 Frc consts -- 0.3689 0.7056 0.6097 IR Inten -- 2.2833 0.6495 0.9459 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.03 -0.01 0.02 0.02 0.02 -0.05 2 6 -0.01 -0.04 0.06 0.00 0.03 0.05 -0.00 0.02 -0.02 3 6 -0.03 -0.01 0.04 -0.00 -0.02 -0.05 -0.07 -0.02 0.10 4 6 -0.00 0.00 -0.01 -0.06 -0.05 -0.14 -0.02 -0.04 -0.06 5 6 0.00 0.00 -0.02 0.03 0.07 0.17 0.01 0.05 0.02 6 1 0.03 0.03 0.03 -0.13 -0.26 -0.41 0.01 -0.05 -0.16 7 8 0.01 -0.00 0.00 -0.01 -0.01 -0.03 0.03 -0.01 -0.01 8 1 0.02 0.00 0.01 -0.06 -0.02 -0.11 0.04 -0.03 -0.01 9 1 0.02 -0.02 -0.05 0.04 0.34 0.59 0.17 0.07 0.10 10 1 -0.04 -0.18 -0.32 -0.10 0.05 0.10 0.01 -0.21 -0.29 11 1 0.05 0.37 0.01 0.16 -0.20 0.03 -0.03 0.40 0.04 12 1 0.12 -0.26 -0.44 0.11 -0.01 -0.05 -0.31 0.04 0.01 13 1 -0.01 0.52 -0.02 -0.09 0.13 0.00 0.35 -0.05 0.09 14 1 0.00 0.06 -0.08 0.13 -0.04 -0.08 -0.05 -0.07 0.18 15 1 -0.17 0.19 -0.07 -0.14 0.07 -0.05 0.37 -0.24 0.09 16 1 0.24 -0.07 -0.13 0.11 -0.05 -0.08 -0.32 0.10 0.15 13 14 15 A A A Frequencies -- 903.3168 961.4155 1019.6398 Red. masses -- 1.8725 1.0916 2.0528 Frc consts -- 0.9002 0.5945 1.2574 IR Inten -- 7.0923 34.0921 0.9198 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.04 0.04 -0.00 0.00 -0.00 -0.10 0.10 -0.02 2 6 -0.01 0.12 0.06 -0.00 -0.00 0.00 0.12 -0.08 0.03 3 6 -0.09 -0.14 -0.08 0.01 -0.00 -0.00 0.13 -0.07 -0.03 4 6 -0.02 0.05 0.04 -0.01 -0.01 -0.04 -0.06 0.13 -0.02 5 6 -0.01 -0.01 -0.03 -0.02 -0.04 -0.06 0.00 -0.07 0.04 6 1 0.06 0.06 0.10 0.16 0.34 0.64 0.00 -0.09 -0.00 7 8 0.03 -0.01 0.00 -0.00 0.00 0.00 -0.03 0.01 -0.00 8 1 -0.00 0.02 -0.01 -0.02 0.01 -0.01 -0.19 0.15 -0.04 9 1 -0.03 -0.04 -0.12 0.11 0.32 0.56 -0.44 0.06 -0.07 10 1 -0.16 -0.16 -0.12 -0.04 -0.01 -0.02 -0.22 -0.10 -0.10 11 1 -0.16 -0.08 -0.11 0.07 -0.03 0.02 0.39 -0.11 0.06 12 1 -0.23 0.09 0.00 -0.01 -0.01 -0.01 -0.12 -0.18 -0.18 13 1 -0.16 0.09 0.02 0.03 0.00 0.01 0.30 0.08 0.06 14 1 0.61 -0.41 -0.09 -0.01 -0.00 0.01 -0.01 -0.09 0.08 15 1 -0.20 -0.12 -0.05 0.02 -0.01 0.00 -0.06 -0.09 0.02 16 1 -0.25 -0.05 -0.11 -0.02 0.01 0.01 -0.43 0.12 0.04 16 17 18 A A A Frequencies -- 1054.6242 1121.1324 1144.6523 Red. masses -- 2.2984 1.9343 2.2019 Frc consts -- 1.5062 1.4325 1.6998 IR Inten -- 0.7370 2.9543 55.1006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.07 0.05 -0.01 -0.09 -0.09 -0.01 -0.06 0.02 2 6 0.24 0.02 0.02 -0.02 0.14 0.12 -0.01 0.07 -0.04 3 6 -0.13 -0.06 -0.03 -0.05 -0.10 -0.13 0.08 -0.14 0.05 4 6 -0.00 -0.06 -0.00 0.03 0.02 0.05 -0.16 0.13 -0.03 5 6 -0.02 0.04 -0.02 0.01 -0.02 -0.00 -0.09 0.02 0.01 6 1 0.00 0.05 -0.00 0.01 0.01 0.05 0.14 0.02 -0.04 7 8 0.04 -0.02 -0.00 -0.02 0.01 -0.00 0.09 -0.05 0.00 8 1 0.10 -0.06 0.01 -0.01 -0.01 -0.01 -0.24 0.25 -0.08 9 1 0.25 -0.01 0.03 -0.04 -0.05 -0.06 0.09 0.14 -0.08 10 1 -0.04 -0.09 -0.08 -0.19 -0.03 0.01 0.66 -0.20 -0.04 11 1 -0.44 -0.03 -0.14 0.25 -0.19 -0.01 0.01 0.12 -0.01 12 1 0.52 0.09 0.19 0.17 0.10 0.04 0.10 0.17 0.17 13 1 0.30 -0.08 0.05 0.30 0.28 0.20 -0.08 -0.14 -0.03 14 1 -0.10 0.09 -0.04 -0.40 0.22 0.11 -0.12 0.12 -0.06 15 1 -0.31 0.17 -0.02 0.45 -0.00 0.06 -0.01 0.12 -0.01 16 1 -0.09 0.04 -0.03 0.24 0.05 0.18 0.28 -0.07 -0.01 19 20 21 A A A Frequencies -- 1169.4867 1230.5163 1279.6232 Red. masses -- 2.1788 1.4573 1.3186 Frc consts -- 1.7557 1.3001 1.2721 IR Inten -- 49.9834 132.8983 44.5377 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.01 0.05 -0.04 0.01 0.04 -0.08 2 6 -0.01 -0.03 0.03 -0.02 -0.07 0.06 -0.01 -0.05 0.09 3 6 0.04 0.01 -0.04 -0.01 0.07 -0.06 0.01 -0.02 0.00 4 6 -0.07 -0.05 0.07 0.00 -0.01 0.01 -0.04 0.01 -0.01 5 6 -0.15 0.17 -0.05 -0.10 0.02 0.02 0.05 -0.02 -0.00 6 1 -0.45 0.19 0.03 0.02 0.01 -0.00 0.19 -0.02 -0.04 7 8 0.15 -0.06 -0.01 0.06 -0.06 0.02 -0.03 0.04 -0.01 8 1 0.48 -0.35 0.06 -0.39 0.35 -0.09 0.19 -0.16 0.04 9 1 -0.42 -0.06 0.13 0.64 -0.01 -0.17 -0.15 0.03 0.06 10 1 0.00 0.06 0.07 0.02 0.16 0.14 0.47 0.03 0.13 11 1 0.20 -0.10 0.03 0.10 -0.11 0.00 -0.43 -0.05 -0.13 12 1 -0.05 -0.08 -0.09 0.12 -0.14 -0.11 0.31 -0.12 -0.07 13 1 0.03 0.08 0.02 -0.04 0.15 0.02 -0.30 0.17 -0.02 14 1 -0.00 -0.03 0.04 0.04 -0.08 0.09 -0.04 -0.08 0.15 15 1 0.06 -0.06 0.01 0.10 -0.14 0.01 0.20 -0.18 0.01 16 1 -0.08 0.03 0.03 -0.21 0.08 0.04 -0.21 0.12 0.11 22 23 24 A A A Frequencies -- 1318.1428 1338.7865 1366.9608 Red. masses -- 1.3162 1.1057 1.2942 Frc consts -- 1.3474 1.1677 1.4249 IR Inten -- 7.7309 0.2280 42.6418 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.05 0.01 0.03 -0.03 0.01 0.02 0.00 2 6 -0.07 -0.05 -0.04 -0.01 0.00 -0.03 -0.03 -0.01 -0.02 3 6 -0.09 -0.01 -0.05 -0.03 -0.03 0.05 -0.03 -0.01 0.01 4 6 -0.03 0.01 0.03 0.01 0.02 0.00 0.05 -0.08 0.04 5 6 0.02 -0.03 0.01 0.00 -0.02 0.01 -0.00 0.10 -0.05 6 1 0.15 -0.02 -0.01 -0.19 -0.01 0.05 0.56 0.07 -0.19 7 8 -0.02 0.04 -0.02 -0.00 0.00 -0.00 0.00 -0.03 0.02 8 1 0.22 -0.19 0.04 0.05 -0.04 0.01 -0.38 0.31 -0.07 9 1 0.10 -0.01 -0.04 0.02 0.00 -0.03 -0.52 -0.09 0.18 10 1 0.47 0.09 0.18 -0.21 -0.12 -0.14 -0.00 -0.01 -0.00 11 1 0.47 0.05 0.12 0.42 0.16 0.16 0.08 0.04 0.04 12 1 0.19 -0.01 0.04 0.57 0.10 0.19 0.21 0.02 0.05 13 1 0.49 0.02 0.11 -0.44 -0.11 -0.14 0.05 -0.01 0.01 14 1 0.18 -0.09 -0.04 0.03 -0.04 0.03 0.06 -0.04 -0.00 15 1 -0.12 -0.04 0.01 0.09 -0.09 0.00 0.00 -0.04 0.01 16 1 -0.02 -0.04 -0.10 -0.12 0.05 0.01 -0.02 0.00 -0.03 25 26 27 A A A Frequencies -- 1390.0951 1417.1475 1439.5877 Red. masses -- 1.3164 1.4975 1.2424 Frc consts -- 1.4988 1.7720 1.5170 IR Inten -- 6.1417 3.7807 1.2432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.13 0.05 0.00 2 6 0.11 0.01 0.02 0.10 -0.01 0.03 0.03 -0.00 0.00 3 6 -0.04 0.02 -0.02 -0.14 -0.02 -0.02 0.00 0.00 0.00 4 6 -0.07 -0.04 0.05 0.09 0.02 -0.03 -0.00 -0.00 -0.00 5 6 -0.03 0.00 0.01 0.05 0.01 -0.02 -0.00 -0.00 0.00 6 1 0.60 -0.03 -0.13 -0.44 0.05 0.11 0.03 -0.00 -0.01 7 8 -0.00 0.04 -0.02 -0.01 -0.03 0.02 0.00 0.00 -0.00 8 1 0.21 -0.16 0.03 -0.23 0.17 -0.04 0.02 -0.01 0.00 9 1 0.18 -0.05 -0.03 -0.24 0.02 0.07 0.03 0.00 -0.00 10 1 -0.03 0.02 0.00 0.50 0.09 0.22 -0.03 0.01 0.01 11 1 0.35 -0.00 0.10 0.21 0.17 0.06 -0.01 0.02 -0.00 12 1 -0.35 -0.03 -0.09 -0.33 -0.07 -0.11 -0.06 -0.02 -0.03 13 1 -0.41 -0.07 -0.12 -0.27 -0.04 -0.07 -0.06 -0.03 -0.02 14 1 -0.12 0.08 0.00 -0.05 0.01 0.01 0.38 -0.39 -0.15 15 1 0.00 0.09 -0.02 0.01 0.05 -0.01 0.50 -0.18 0.22 16 1 -0.03 0.02 0.07 0.01 0.02 0.06 0.56 0.00 -0.11 28 29 30 A A A Frequencies -- 1510.3257 1522.9023 1529.3900 Red. masses -- 1.0884 1.0601 1.0413 Frc consts -- 1.4627 1.4485 1.4351 IR Inten -- 1.5886 0.2648 6.0565 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.01 -0.03 -0.02 0.01 0.03 -0.04 2 6 -0.01 0.03 0.01 -0.03 0.04 0.02 0.00 0.01 -0.02 3 6 0.03 -0.06 -0.03 -0.01 0.03 0.01 0.00 -0.00 0.00 4 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 5 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 1 0.04 -0.00 0.00 -0.02 0.00 -0.00 0.01 -0.00 -0.00 7 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 1 0.02 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 9 1 0.02 0.01 0.01 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 10 1 -0.25 0.22 0.52 0.10 -0.09 -0.23 -0.03 0.00 0.00 11 1 -0.05 0.59 -0.14 0.02 -0.25 0.06 0.02 0.02 0.00 12 1 0.12 -0.12 -0.30 0.15 -0.16 -0.38 -0.03 0.02 -0.01 13 1 0.03 -0.34 0.07 0.06 -0.43 0.09 0.03 -0.05 -0.00 14 1 0.01 0.02 -0.02 0.18 -0.18 -0.06 -0.13 -0.34 0.61 15 1 0.00 0.05 -0.01 0.04 0.44 -0.05 -0.43 -0.22 -0.14 16 1 -0.04 0.01 0.02 -0.04 0.19 0.40 0.42 0.14 0.21 31 32 33 A A A Frequencies -- 1539.2826 1779.6385 3001.7975 Red. masses -- 1.0811 5.1093 1.0639 Frc consts -- 1.5092 9.5340 5.6482 IR Inten -- 3.5821 76.7352 33.7614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 -0.06 -0.03 0.01 -0.00 -0.00 -0.00 0.00 0.01 3 6 0.02 -0.02 -0.01 0.05 0.01 -0.02 0.02 -0.04 -0.06 4 6 -0.00 -0.00 -0.00 -0.36 -0.12 0.16 0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 0.40 0.12 -0.17 -0.00 0.00 -0.00 6 1 0.02 -0.00 -0.00 -0.48 0.23 -0.00 0.00 -0.01 0.01 7 8 0.00 0.00 -0.00 -0.04 -0.02 0.02 0.00 -0.00 -0.00 8 1 0.01 -0.00 0.00 -0.31 0.23 -0.04 0.00 0.00 -0.00 9 1 0.00 0.00 0.01 0.34 -0.17 -0.00 0.00 0.01 -0.00 10 1 -0.08 0.07 0.17 -0.14 0.02 -0.00 0.01 0.35 -0.19 11 1 -0.01 0.20 -0.05 0.14 -0.04 0.03 -0.26 0.12 0.85 12 1 -0.07 0.15 0.39 -0.02 -0.00 -0.01 -0.00 -0.03 0.02 13 1 0.02 0.41 -0.08 -0.02 -0.01 -0.01 0.03 -0.01 -0.11 14 1 0.18 -0.21 -0.05 0.00 -0.01 0.00 0.01 0.02 0.01 15 1 0.03 0.47 -0.06 -0.00 -0.00 0.00 0.01 -0.00 -0.03 16 1 -0.03 0.21 0.45 0.01 0.00 -0.00 -0.00 -0.03 0.01 34 35 36 A A A Frequencies -- 3032.8994 3039.4306 3043.1455 Red. masses -- 1.0661 1.0410 1.0850 Frc consts -- 5.7778 5.6663 5.9201 IR Inten -- 22.5740 29.9457 30.9498 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.04 -0.03 -0.01 0.01 -0.01 0.00 2 6 0.01 -0.07 -0.01 -0.00 -0.00 0.01 0.01 -0.01 -0.03 3 6 0.01 0.01 -0.02 0.00 0.01 -0.02 -0.01 -0.06 0.05 4 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 7 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 8 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 9 1 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.04 0.02 10 1 -0.01 -0.20 0.09 -0.00 -0.20 0.10 0.02 0.71 -0.34 11 1 -0.05 0.03 0.17 -0.04 0.02 0.13 0.08 -0.05 -0.24 12 1 0.01 0.74 -0.36 0.00 0.04 -0.02 0.00 0.03 -0.02 13 1 -0.13 0.04 0.45 0.03 -0.01 -0.10 -0.13 0.06 0.44 14 1 -0.02 -0.02 -0.02 -0.31 -0.29 -0.22 -0.12 -0.11 -0.09 15 1 0.02 -0.00 -0.05 -0.17 0.06 0.56 -0.04 0.01 0.13 16 1 0.00 -0.09 0.05 -0.00 0.52 -0.26 -0.00 0.17 -0.08 37 38 39 A A A Frequencies -- 3069.8563 3104.6830 3110.5367 Red. masses -- 1.1035 1.1030 1.1016 Frc consts -- 6.1271 6.2643 6.2799 IR Inten -- 23.1750 66.0185 43.1457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 -0.02 -0.05 0.07 -0.04 -0.07 -0.05 2 6 0.02 0.03 -0.07 -0.01 -0.02 0.03 0.00 -0.01 -0.01 3 6 0.01 0.02 -0.03 -0.00 -0.01 0.01 0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 6 1 -0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 7 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 9 1 -0.00 0.03 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.00 10 1 -0.01 -0.29 0.14 0.01 0.08 -0.03 0.00 0.00 -0.00 11 1 -0.06 0.03 0.19 0.02 -0.01 -0.06 -0.00 0.00 0.02 12 1 -0.00 -0.46 0.20 -0.00 0.22 -0.10 -0.00 0.04 -0.02 13 1 -0.18 0.09 0.65 0.07 -0.03 -0.25 -0.03 0.01 0.10 14 1 -0.01 -0.01 0.00 0.05 0.04 0.05 0.57 0.50 0.40 15 1 0.08 -0.03 -0.26 0.18 -0.08 -0.59 -0.13 0.03 0.38 16 1 -0.00 0.23 -0.11 -0.02 0.61 -0.29 -0.01 0.25 -0.14 40 41 42 A A A Frequencies -- 3150.0540 3165.7584 3793.1078 Red. masses -- 1.0920 1.0886 1.0670 Frc consts -- 6.3845 6.4280 9.0451 IR Inten -- 26.6484 17.9296 63.5588 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 -0.00 0.01 -0.08 0.04 0.00 0.00 -0.00 5 6 -0.00 -0.08 0.04 0.01 -0.00 -0.00 0.00 -0.00 0.00 6 1 -0.06 0.87 -0.47 -0.00 0.03 -0.02 0.01 0.01 -0.01 7 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.04 0.03 8 1 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.64 0.58 -0.49 9 1 0.00 -0.03 0.02 -0.12 0.88 -0.45 0.00 0.00 -0.00 10 1 -0.00 0.02 -0.01 -0.00 0.04 -0.02 -0.00 0.00 0.00 11 1 -0.00 0.00 0.00 0.01 -0.00 -0.03 0.00 -0.00 -0.00 12 1 0.00 0.00 -0.00 0.00 0.02 -0.01 -0.00 0.00 -0.00 13 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 86.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 112.031208 1502.136517 1515.886738 X 0.999985 0.004380 -0.003223 Y -0.005113 0.959095 -0.283039 Z 0.001851 0.283051 0.959103 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.77312 0.05766 0.05714 Rotational constants (GHZ): 16.10927 1.20145 1.19055 Zero-point vibrational energy 373195.3 (Joules/Mol) 89.19582 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 114.72 139.58 217.66 302.12 355.85 (Kelvin) 447.55 468.27 570.77 825.31 1083.60 1176.66 1269.42 1299.67 1383.26 1467.03 1517.37 1613.06 1646.90 1682.63 1770.44 1841.09 1896.51 1926.22 1966.75 2000.04 2038.96 2071.25 2173.02 2191.12 2200.45 2214.68 2560.50 4318.92 4363.67 4373.06 4378.41 4416.84 4466.95 4475.37 4532.23 4554.82 5457.44 Zero-point correction= 0.142143 (Hartree/Particle) Thermal correction to Energy= 0.149992 Thermal correction to Enthalpy= 0.150936 Thermal correction to Gibbs Free Energy= 0.110233 Sum of electronic and zero-point Energies= -271.605601 Sum of electronic and thermal Energies= -271.597752 Sum of electronic and thermal Enthalpies= -271.596808 Sum of electronic and thermal Free Energies= -271.637511 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.122 26.753 85.667 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.271 Rotational 0.889 2.981 27.036 Vibrational 92.344 20.791 19.360 Vibration 1 0.600 1.963 3.897 Vibration 2 0.603 1.951 3.514 Vibration 3 0.619 1.901 2.656 Vibration 4 0.642 1.826 2.044 Vibration 5 0.661 1.767 1.750 Vibration 6 0.700 1.653 1.357 Vibration 7 0.710 1.625 1.282 Vibration 8 0.763 1.477 0.975 Vibration 9 0.930 1.088 0.497 Q Log10(Q) Ln(Q) Total Bot 0.197828D-50 -50.703712 -116.749612 Total V=0 0.475647D+15 14.677285 33.795697 Vib (Bot) 0.348601D-63 -63.457671 -146.116687 Vib (Bot) 1 0.258292D+01 0.412110 0.948919 Vib (Bot) 2 0.211672D+01 0.325664 0.749870 Vib (Bot) 3 0.133984D+01 0.127054 0.292552 Vib (Bot) 4 0.945869D+00 -0.024169 -0.055651 Vib (Bot) 5 0.790110D+00 -0.102313 -0.235584 Vib (Bot) 6 0.607512D+00 -0.216445 -0.498384 Vib (Bot) 7 0.575679D+00 -0.239819 -0.552205 Vib (Bot) 8 0.450375D+00 -0.346426 -0.797676 Vib (Bot) 9 0.267345D+00 -0.572928 -1.319216 Vib (V=0) 0.838158D+02 1.923326 4.428622 Vib (V=0) 1 0.313087D+01 0.495664 1.141310 Vib (V=0) 2 0.267498D+01 0.427320 0.983941 Vib (V=0) 3 0.193010D+01 0.285579 0.657570 Vib (V=0) 4 0.156989D+01 0.195870 0.451007 Vib (V=0) 5 0.143503D+01 0.156860 0.361183 Vib (V=0) 6 0.128681D+01 0.109514 0.252166 Vib (V=0) 7 0.126250D+01 0.101231 0.233094 Vib (V=0) 8 0.117293D+01 0.069273 0.159506 Vib (V=0) 9 0.106699D+01 0.028159 0.064838 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.313874D+08 7.496756 17.261918 Rotational 0.180802D+06 5.257203 12.105158 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007959 -0.000014093 0.000006181 2 6 0.000054844 -0.000015314 -0.000037684 3 6 -0.000088869 0.000005150 -0.000007686 4 6 -0.000008832 0.000088864 -0.000011323 5 6 0.000090154 -0.000077366 0.000089880 6 1 -0.000020343 0.000019640 -0.000014798 7 8 -0.000050235 0.000007825 -0.000012516 8 1 -0.000018580 0.000000542 -0.000015955 9 1 0.000001455 -0.000018516 0.000000628 10 1 0.000004123 -0.000013968 -0.000006240 11 1 0.000056615 -0.000010685 -0.000020502 12 1 -0.000020494 0.000021731 0.000009307 13 1 -0.000011317 0.000003050 0.000020859 14 1 0.000012562 0.000009133 0.000019802 15 1 -0.000008320 -0.000000235 -0.000011735 16 1 -0.000000722 -0.000005758 -0.000008216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090154 RMS 0.000033674 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061015 RMS 0.000018994 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 --- 0.00156 0.00230 0.00269 0.00296 0.01496 Eigenvalues --- 0.02758 0.03468 0.04040 0.04076 0.04464 Eigenvalues --- 0.04555 0.04748 0.04777 0.07210 0.08212 Eigenvalues --- 0.09953 0.10742 0.12585 0.12631 0.13577 Eigenvalues --- 0.13751 0.15220 0.16249 0.17054 0.17131 Eigenvalues --- 0.20943 0.22152 0.27449 0.29702 0.31390 Eigenvalues --- 0.32370 0.32719 0.33420 0.33474 0.33631 Eigenvalues --- 0.33887 0.34565 0.35120 0.35654 0.43352 Eigenvalues --- 0.51783 0.63945 Angle between quadratic step and forces= 75.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00109217 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89452 -0.00001 0.00000 -0.00001 -0.00001 2.89451 R2 2.07116 -0.00002 0.00000 -0.00006 -0.00006 2.07110 R3 2.07339 -0.00001 0.00000 -0.00003 -0.00003 2.07336 R4 2.07351 -0.00001 0.00000 -0.00002 -0.00002 2.07350 R5 2.91197 -0.00002 0.00000 -0.00015 -0.00015 2.91182 R6 2.07678 -0.00002 0.00000 -0.00006 -0.00006 2.07671 R7 2.07500 -0.00002 0.00000 -0.00008 -0.00008 2.07492 R8 2.84173 -0.00002 0.00000 -0.00002 -0.00002 2.84170 R9 2.07779 -0.00001 0.00000 -0.00004 -0.00004 2.07775 R10 2.08183 -0.00003 0.00000 -0.00010 -0.00010 2.08173 R11 2.52007 -0.00004 0.00000 -0.00007 -0.00007 2.52000 R12 2.05892 0.00002 0.00000 0.00008 0.00008 2.05900 R13 2.06081 0.00002 0.00000 0.00008 0.00008 2.06090 R14 2.59623 -0.00006 0.00000 -0.00015 -0.00015 2.59608 R15 1.82689 -0.00001 0.00000 -0.00001 -0.00001 1.82688 A1 1.94453 0.00000 0.00000 -0.00000 -0.00000 1.94453 A2 1.94082 0.00001 0.00000 0.00009 0.00009 1.94091 A3 1.94133 -0.00000 0.00000 0.00001 0.00001 1.94134 A4 1.87941 -0.00001 0.00000 -0.00010 -0.00010 1.87931 A5 1.87881 -0.00000 0.00000 -0.00006 -0.00006 1.87875 A6 1.87579 0.00000 0.00000 0.00005 0.00005 1.87585 A7 1.97214 -0.00001 0.00000 -0.00005 -0.00005 1.97209 A8 1.91283 -0.00001 0.00000 -0.00018 -0.00018 1.91265 A9 1.91979 -0.00000 0.00000 -0.00006 -0.00006 1.91973 A10 1.90361 0.00001 0.00000 0.00007 0.00007 1.90368 A11 1.90020 0.00001 0.00000 0.00007 0.00007 1.90027 A12 1.85126 0.00001 0.00000 0.00017 0.00017 1.85143 A13 1.97976 -0.00001 0.00000 -0.00017 -0.00017 1.97959 A14 1.90555 0.00000 0.00000 0.00011 0.00011 1.90566 A15 1.89054 0.00003 0.00000 0.00027 0.00027 1.89081 A16 1.91633 0.00001 0.00000 0.00003 0.00003 1.91636 A17 1.91728 -0.00004 0.00000 -0.00036 -0.00036 1.91692 A18 1.84970 0.00000 0.00000 0.00014 0.00014 1.84984 A19 2.15928 0.00005 0.00000 0.00039 0.00039 2.15967 A20 2.05856 -0.00002 0.00000 -0.00023 -0.00023 2.05833 A21 2.06527 -0.00002 0.00000 -0.00016 -0.00016 2.06511 A22 2.12478 -0.00002 0.00000 -0.00016 -0.00016 2.12462 A23 2.13491 0.00001 0.00000 0.00006 0.00006 2.13497 A24 2.02348 0.00001 0.00000 0.00010 0.00010 2.02358 A25 1.90043 -0.00002 0.00000 -0.00010 -0.00010 1.90033 D1 -3.14019 0.00000 0.00000 0.00043 0.00043 -3.13976 D2 -1.01336 0.00000 0.00000 0.00035 0.00035 -1.01301 D3 1.01552 -0.00000 0.00000 0.00041 0.00041 1.01593 D4 -1.04341 -0.00000 0.00000 0.00037 0.00037 -1.04305 D5 1.08342 -0.00000 0.00000 0.00029 0.00029 1.08370 D6 3.11229 -0.00000 0.00000 0.00035 0.00035 3.11264 D7 1.04663 0.00000 0.00000 0.00050 0.00050 1.04713 D8 -3.10973 0.00000 0.00000 0.00042 0.00042 -3.10930 D9 -1.08085 0.00000 0.00000 0.00048 0.00048 -1.08037 D10 3.10740 -0.00001 0.00000 0.00038 0.00038 3.10778 D11 -1.03266 -0.00001 0.00000 0.00038 0.00038 -1.03228 D12 0.97402 0.00001 0.00000 0.00076 0.00076 0.97478 D13 0.97539 0.00000 0.00000 0.00061 0.00061 0.97600 D14 3.11852 0.00000 0.00000 0.00061 0.00061 3.11913 D15 -1.15798 0.00003 0.00000 0.00098 0.00098 -1.15700 D16 -1.03734 -0.00001 0.00000 0.00033 0.00033 -1.03701 D17 1.10579 -0.00001 0.00000 0.00033 0.00033 1.10612 D18 3.11247 0.00001 0.00000 0.00071 0.00071 3.11318 D19 2.05509 -0.00000 0.00000 0.00167 0.00167 2.05677 D20 -1.07238 0.00000 0.00000 0.00161 0.00161 -1.07077 D21 -0.08207 -0.00000 0.00000 0.00163 0.00163 -0.08044 D22 3.07364 0.00000 0.00000 0.00156 0.00156 3.07520 D23 -2.10963 0.00001 0.00000 0.00164 0.00164 -2.10799 D24 1.04608 0.00002 0.00000 0.00158 0.00158 1.04766 D25 0.01289 -0.00001 0.00000 -0.00050 -0.00050 0.01239 D26 -3.13316 0.00004 0.00000 -0.00013 -0.00013 -3.13329 D27 3.14032 -0.00002 0.00000 -0.00044 -0.00044 3.13988 D28 -0.00574 0.00004 0.00000 -0.00006 -0.00006 -0.00580 D29 -3.13702 -0.00004 0.00000 -0.00581 -0.00581 3.14036 D30 0.00035 0.00001 0.00000 -0.00545 -0.00545 -0.00510 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004868 0.001800 NO RMS Displacement 0.001092 0.001200 YES Predicted change in Energy=-1.836760D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5317 -DE/DX = 0.0 ! ! R2 R(1,14) 1.096 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0972 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0972 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5409 -DE/DX = 0.0 ! ! R6 R(2,12) 1.099 -DE/DX = 0.0 ! ! R7 R(2,13) 1.098 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5038 -DE/DX = 0.0 ! ! R9 R(3,10) 1.0995 -DE/DX = 0.0 ! ! R10 R(3,11) 1.1016 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3335 -DE/DX = 0.0 ! ! R12 R(4,9) 1.0896 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0906 -DE/DX = 0.0 ! ! R14 R(5,7) 1.3738 -DE/DX = -0.0001 ! ! R15 R(7,8) 0.9667 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.4134 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.2058 -DE/DX = 0.0 ! ! A3 A(2,1,16) 111.2307 -DE/DX = 0.0 ! ! A4 A(14,1,15) 107.6767 -DE/DX = 0.0 ! ! A5 A(14,1,16) 107.6444 -DE/DX = 0.0 ! ! A6 A(15,1,16) 107.4782 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.9924 -DE/DX = 0.0 ! ! A8 A(1,2,12) 109.5866 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.9927 -DE/DX = 0.0 ! ! A10 A(3,2,12) 109.073 -DE/DX = 0.0 ! ! A11 A(3,2,13) 108.8777 -DE/DX = 0.0 ! ! A12 A(12,2,13) 106.0791 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.4219 -DE/DX = 0.0 ! ! A14 A(2,3,10) 109.1865 -DE/DX = 0.0 ! ! A15 A(2,3,11) 108.3354 -DE/DX = 0.0 ! ! A16 A(4,3,10) 109.7994 -DE/DX = 0.0 ! ! A17 A(4,3,11) 109.8314 -DE/DX = 0.0 ! ! A18 A(10,3,11) 105.9881 -DE/DX = 0.0 ! ! A19 A(3,4,5) 123.7399 -DE/DX = 0.0 ! ! A20 A(3,4,9) 117.9335 -DE/DX = 0.0 ! ! A21 A(5,4,9) 118.322 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.732 -DE/DX = 0.0 ! ! A23 A(4,5,7) 122.325 -DE/DX = 0.0 ! ! A24 A(6,5,7) 115.9427 -DE/DX = 0.0 ! ! A25 A(5,7,8) 108.8809 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -179.8951 -DE/DX = 0.0 ! ! D2 D(14,1,2,12) -58.0413 -DE/DX = 0.0 ! ! D3 D(14,1,2,13) 58.2084 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) -59.7623 -DE/DX = 0.0 ! ! D5 D(15,1,2,12) 62.0915 -DE/DX = 0.0 ! ! D6 D(15,1,2,13) 178.3412 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 59.9961 -DE/DX = 0.0 ! ! D8 D(16,1,2,12) -178.15 -DE/DX = 0.0 ! ! D9 D(16,1,2,13) -61.9004 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 178.0627 -DE/DX = 0.0 ! ! D11 D(1,2,3,10) -59.1451 -DE/DX = 0.0 ! ! D12 D(1,2,3,11) 55.8509 -DE/DX = 0.0 ! ! D13 D(12,2,3,4) 55.9206 -DE/DX = 0.0 ! ! D14 D(12,2,3,10) 178.7127 -DE/DX = 0.0 ! ! D15 D(12,2,3,11) -66.2913 -DE/DX = 0.0 ! ! D16 D(13,2,3,4) -59.4162 -DE/DX = 0.0 ! ! D17 D(13,2,3,10) 63.376 -DE/DX = 0.0 ! ! D18 D(13,2,3,11) 178.3719 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 117.8442 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -61.3506 -DE/DX = 0.0 ! ! D21 D(10,3,4,5) -4.6091 -DE/DX = 0.0 ! ! D22 D(10,3,4,9) 176.1962 -DE/DX = 0.0 ! ! D23 D(11,3,4,5) -120.7789 -DE/DX = 0.0 ! ! D24 D(11,3,4,9) 60.0263 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.71 -DE/DX = 0.0 ! ! D26 D(3,4,5,7) -179.5243 -DE/DX = 0.0 ! ! D27 D(9,4,5,6) 179.9019 -DE/DX = 0.0 ! ! D28 D(9,4,5,7) -0.3325 -DE/DX = 0.0 ! ! D29 D(4,5,7,8) 179.9294 -DE/DX = 0.0 ! ! D30 D(6,5,7,8) -0.2923 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.682400D+00 0.173449D+01 0.578563D+01 x 0.174155D+00 0.442657D+00 0.147654D+01 y 0.642320D+00 0.163262D+01 0.544582D+01 z -0.150880D+00 -0.383498D+00 -0.127921D+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 0.583273D+02 0.864322D+01 0.961688D+01 aniso 0.366004D+02 0.542362D+01 0.603459D+01 xx 0.802095D+02 0.118858D+02 0.132248D+02 yx 0.492346D+01 0.729581D+00 0.811768D+00 yy 0.523739D+02 0.776101D+01 0.863529D+01 zx -0.569292D+01 -0.843604D+00 -0.938636D+00 zy -0.242527D+01 -0.359388D+00 -0.399873D+00 zz 0.423986D+02 0.628283D+01 0.699059D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02816936 -0.02874801 -0.04183192 6 2.54509996 1.28052290 -0.24765192 6 4.72214934 -0.31051017 0.85172862 6 7.26960880 0.91908679 0.57977397 6 8.71510872 1.58913208 2.53228583 1 8.12892677 1.25636816 4.47974957 8 11.02794824 2.72685318 2.22120687 1 11.75722970 3.04349435 3.86602448 1 7.95734340 1.30355410 -1.32242556 1 4.33875539 -0.69923066 2.85650145 1 4.72539963 -2.16174387 -0.10059951 1 2.95340482 1.70490539 -2.23918417 1 2.49060742 3.10997152 0.72997671 1 -1.53855578 1.14266088 -0.83947077 1 -0.03230209 -1.83760200 -1.05522410 1 -0.51480507 -0.42149455 1.93513197 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.682400D+00 0.173449D+01 0.578563D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.682400D+00 0.173449D+01 0.578563D+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 0.583273D+02 0.864322D+01 0.961688D+01 aniso 0.366004D+02 0.542362D+01 0.603459D+01 xx 0.723285D+02 0.107180D+02 0.119254D+02 yx 0.106181D+02 0.157345D+01 0.175069D+01 yy 0.449369D+02 0.665896D+01 0.740909D+01 zx 0.115605D+02 0.171308D+01 0.190606D+01 zy 0.350507D+01 0.519398D+00 0.577908D+00 zz 0.577166D+02 0.855272D+01 0.951618D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C5H10O1\BESSELMAN\06-Aug-202 0\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C5H10O pentanal enol tautomer\\0,1\C,-0.022753637,-0.0137288661,0 .0154094142\C,1.3748312877,-0.5742708076,-0.2651309013\C,2.4482709714, -0.0222457374,0.6927398669\C,3.8157006784,-0.6014714326,0.4561371289\C ,4.8732673829,0.12328044,0.0891577962\H,4.8079836275,1.2026547301,-0.0 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SIC AS THE CAWSE OF EWERY THING IS, SIC WILBE THE EFFECT. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 8 minutes 23.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 42.3 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 6 08:03:56 2020.