Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513617/Gau-31058.inp" -scrdir="/scratch/webmo-13362/513617/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 31059. 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 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 1.41483 -0.55314 -0.21682 C 2.41534 0.02189 0.79885 C 3.83226 -0.53163 0.58225 C 4.85696 0.00824 1.56311 H 5.90237 -0.36142 1.45016 O 4.60883 0.80016 2.4419 H 4.18094 -0.2758 -0.447 H 3.81948 -1.64338 0.68333 H 2.43215 1.13452 0.7077 H 2.07259 -0.22591 1.83212 H 1.39029 -1.66546 -0.1294 H 1.74945 -0.30658 -1.25254 H -0.71402 -0.42535 -0.74295 H -0.37946 -0.24946 1.01552 H -0.0209 1.10719 -0.10578 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) 1.1124 estimate D2E/DX2 ! ! R4 R(1,16) 1.1124 estimate D2E/DX2 ! ! R5 R(2,3) 1.5373 estimate D2E/DX2 ! ! R6 R(2,12) 1.116 estimate D2E/DX2 ! ! R7 R(2,13) 1.116 estimate D2E/DX2 ! ! R8 R(3,4) 1.5365 estimate D2E/DX2 ! ! R9 R(3,10) 1.1165 estimate D2E/DX2 ! ! R10 R(3,11) 1.1165 estimate D2E/DX2 ! ! R11 R(4,5) 1.5177 estimate D2E/DX2 ! ! R12 R(4,8) 1.1164 estimate D2E/DX2 ! ! R13 R(4,9) 1.1164 estimate D2E/DX2 ! ! R14 R(5,6) 1.1146 estimate D2E/DX2 ! ! R15 R(5,7) 1.2087 estimate D2E/DX2 ! ! A1 A(2,1,14) 111.0293 estimate D2E/DX2 ! ! A2 A(2,1,15) 111.2637 estimate D2E/DX2 ! ! A3 A(2,1,16) 111.2637 estimate D2E/DX2 ! ! A4 A(14,1,15) 107.7191 estimate D2E/DX2 ! ! A5 A(14,1,16) 107.7191 estimate D2E/DX2 ! ! A6 A(15,1,16) 107.6732 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.8317 estimate D2E/DX2 ! ! A8 A(1,2,12) 109.1438 estimate D2E/DX2 ! ! A9 A(1,2,13) 109.1438 estimate D2E/DX2 ! ! A10 A(3,2,12) 109.5948 estimate D2E/DX2 ! ! A11 A(3,2,13) 109.5948 estimate D2E/DX2 ! ! A12 A(12,2,13) 107.4271 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.8566 estimate D2E/DX2 ! ! A14 A(2,3,10) 109.1859 estimate D2E/DX2 ! ! A15 A(2,3,11) 109.1859 estimate D2E/DX2 ! ! A16 A(4,3,10) 109.487 estimate D2E/DX2 ! ! A17 A(4,3,11) 109.487 estimate D2E/DX2 ! ! A18 A(10,3,11) 107.5385 estimate D2E/DX2 ! ! A19 A(3,4,5) 113.7881 estimate D2E/DX2 ! ! A20 A(3,4,8) 109.5978 estimate D2E/DX2 ! ! A21 A(3,4,9) 109.5978 estimate D2E/DX2 ! ! A22 A(5,4,8) 107.6639 estimate D2E/DX2 ! ! A23 A(5,4,9) 107.6639 estimate D2E/DX2 ! ! A24 A(8,4,9) 108.375 estimate D2E/DX2 ! ! A25 A(4,5,6) 116.7297 estimate D2E/DX2 ! ! A26 A(4,5,7) 124.3542 estimate D2E/DX2 ! ! A27 A(6,5,7) 118.9161 estimate D2E/DX2 ! ! D1 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(14,1,2,12) -58.5674 estimate D2E/DX2 ! ! D3 D(14,1,2,13) 58.5674 estimate D2E/DX2 ! ! D4 D(15,1,2,3) -60.0332 estimate D2E/DX2 ! ! D5 D(15,1,2,12) 61.3993 estimate D2E/DX2 ! ! D6 D(15,1,2,13) 178.5342 estimate D2E/DX2 ! ! D7 D(16,1,2,3) 60.0332 estimate D2E/DX2 ! ! D8 D(16,1,2,12) -178.5342 estimate D2E/DX2 ! ! D9 D(16,1,2,13) -61.3993 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,10) -58.6584 estimate D2E/DX2 ! ! D12 D(1,2,3,11) 58.6584 estimate D2E/DX2 ! ! D13 D(12,2,3,4) 58.8282 estimate D2E/DX2 ! ! D14 D(12,2,3,10) -179.8302 estimate D2E/DX2 ! ! D15 D(12,2,3,11) -62.5135 estimate D2E/DX2 ! ! D16 D(13,2,3,4) -58.8282 estimate D2E/DX2 ! ! D17 D(13,2,3,10) 62.5135 estimate D2E/DX2 ! ! D18 D(13,2,3,11) 179.8302 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,8) 59.4068 estimate D2E/DX2 ! ! D21 D(2,3,4,9) -59.4068 estimate D2E/DX2 ! ! D22 D(10,3,4,5) 58.8325 estimate D2E/DX2 ! ! D23 D(10,3,4,8) -61.7608 estimate D2E/DX2 ! ! D24 D(10,3,4,9) 179.4257 estimate D2E/DX2 ! ! D25 D(11,3,4,5) -58.8325 estimate D2E/DX2 ! ! D26 D(11,3,4,8) -179.4257 estimate D2E/DX2 ! ! D27 D(11,3,4,9) 61.7608 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -180.0 estimate D2E/DX2 ! ! D29 D(3,4,5,7) 0.0 estimate D2E/DX2 ! ! D30 D(8,4,5,6) -58.3273 estimate D2E/DX2 ! ! D31 D(8,4,5,7) 121.6727 estimate D2E/DX2 ! ! D32 D(9,4,5,6) 58.3273 estimate D2E/DX2 ! ! D33 D(9,4,5,7) -121.6727 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= 85 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 1.414825 -0.553144 -0.216818 3 6 0 2.415338 0.021886 0.798845 4 6 0 3.832259 -0.531626 0.582252 5 6 0 4.856965 0.008242 1.563110 6 1 0 5.902365 -0.361417 1.450156 7 8 0 4.608828 0.800161 2.441899 8 1 0 4.180937 -0.275803 -0.447000 9 1 0 3.819485 -1.643383 0.683332 10 1 0 2.432154 1.134517 0.707705 11 1 0 2.072593 -0.225907 1.832123 12 1 0 1.390294 -1.665455 -0.129397 13 1 0 1.749447 -0.306578 -1.252537 14 1 0 -0.714017 -0.425345 -0.742947 15 1 0 -0.379464 -0.249458 1.015516 16 1 0 -0.020901 1.107189 -0.105780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534506 0.000000 3 C 2.544109 1.537289 0.000000 4 C 3.912525 2.546166 1.536540 0.000000 5 C 5.102302 3.915562 2.558482 1.517749 0.000000 6 H 6.088636 4.790990 3.567981 2.251126 1.114572 7 O 5.276782 4.370568 2.848989 2.415575 1.208709 8 H 4.213800 2.789494 2.181305 1.116415 2.139682 9 H 4.213800 2.789494 2.181305 1.116415 2.139682 10 H 2.775491 2.176672 1.116484 2.179923 2.807119 11 H 2.775491 2.176672 1.116484 2.179923 2.807119 12 H 2.173339 1.116011 2.181620 2.784817 4.205193 13 H 2.173339 1.116011 2.181620 2.784817 4.205193 14 H 1.114769 2.196614 3.517101 4.736673 6.044976 15 H 1.112427 2.197804 2.816290 4.243341 5.271286 16 H 1.112427 2.197804 2.816290 4.243341 5.271286 6 7 8 9 10 6 H 0.000000 7 O 2.001514 0.000000 8 H 2.563171 3.112319 0.000000 9 H 2.563171 3.112319 1.810683 0.000000 10 H 3.851158 2.803058 2.525983 3.105158 0.000000 11 H 3.851158 2.803058 3.105158 2.525983 1.801209 12 H 4.955229 4.801020 3.133639 2.561637 3.102588 13 H 4.955229 4.801020 2.561637 3.133639 2.526933 14 H 6.970675 6.322799 4.906172 4.906172 3.799468 15 H 6.297843 5.293328 4.789249 4.436726 3.148862 16 H 6.297843 5.293328 4.436726 4.789249 2.584566 11 12 13 14 15 11 H 0.000000 12 H 2.526933 0.000000 13 H 3.102588 1.799161 0.000000 14 H 3.799468 2.518420 2.518420 0.000000 15 H 2.584566 2.539275 3.111203 1.798625 0.000000 16 H 3.148862 3.111203 2.539275 1.798625 1.796208 16 16 H 0.000000 Stoichiometry C5H10O Framework group CS[SG(C5H2O),X(H8)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922004 2.724192 0.000000 2 6 0 1.263829 1.228243 0.000000 3 6 0 0.000000 0.353033 0.000000 4 6 0 0.341627 -1.145047 -0.000000 5 6 0 -0.876306 -2.050697 -0.000000 6 1 0 -0.684589 -3.148656 -0.000000 7 8 0 -2.019084 -1.656952 -0.000000 8 1 0 0.946759 -1.391128 0.905341 9 1 0 0.946759 -1.391128 -0.905341 10 1 0 -0.613903 0.595049 0.900605 11 1 0 -0.613903 0.595049 -0.900605 12 1 0 1.881349 0.993928 -0.899581 13 1 0 1.881349 0.993928 0.899581 14 1 0 1.847272 3.345956 0.000000 15 1 0 0.327320 3.002138 -0.898104 16 1 0 0.327320 3.002138 0.898104 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2208805 1.4583932 1.3199092 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 78 symmetry adapted basis functions of A' symmetry. There are 32 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 229.6662316569 Hartrees. NAtoms= 16 NActive= 16 NUniq= 12 SFac= 1.78D+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= 3.06D-03 NBF= 78 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 78 32 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=29874755. 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) = -271.770290159 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0105 ********************************************************************** 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 -- -19.14864 -10.27681 -10.20268 -10.18917 -10.18883 Alpha occ. eigenvalues -- -10.18020 -1.04605 -0.80219 -0.74378 -0.65928 Alpha occ. eigenvalues -- -0.58623 -0.55369 -0.48114 -0.47532 -0.43554 Alpha occ. eigenvalues -- -0.43361 -0.41660 -0.37704 -0.37619 -0.35193 Alpha occ. eigenvalues -- -0.33760 -0.33215 -0.32924 -0.25141 Alpha virt. eigenvalues -- -0.01851 0.08259 0.10752 0.11839 0.12833 Alpha virt. eigenvalues -- 0.14355 0.16610 0.16937 0.17584 0.18819 Alpha virt. eigenvalues -- 0.19645 0.21728 0.22331 0.24840 0.30750 Alpha virt. eigenvalues -- 0.32357 0.50770 0.51424 0.53298 0.54478 Alpha virt. eigenvalues -- 0.55418 0.58889 0.61436 0.63960 0.67798 Alpha virt. eigenvalues -- 0.68760 0.70982 0.71089 0.76181 0.79769 Alpha virt. eigenvalues -- 0.80762 0.83805 0.84973 0.87460 0.88181 Alpha virt. eigenvalues -- 0.89086 0.90272 0.91057 0.93226 0.93959 Alpha virt. eigenvalues -- 0.96226 0.98385 1.02924 1.06447 1.08790 Alpha virt. eigenvalues -- 1.11887 1.37185 1.37455 1.42909 1.47870 Alpha virt. eigenvalues -- 1.52820 1.54065 1.63705 1.68859 1.72256 Alpha virt. eigenvalues -- 1.78386 1.83115 1.83914 1.89763 1.91618 Alpha virt. eigenvalues -- 1.92565 1.95729 1.99621 2.01026 2.07789 Alpha virt. eigenvalues -- 2.11808 2.17135 2.22731 2.25914 2.29450 Alpha virt. eigenvalues -- 2.36044 2.37601 2.41365 2.50177 2.56377 Alpha virt. eigenvalues -- 2.59187 2.66382 2.78901 2.88428 2.96472 Alpha virt. eigenvalues -- 3.84838 4.07577 4.16664 4.28446 4.39253 Alpha virt. eigenvalues -- 4.54295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.069026 0.371958 -0.046688 0.003605 -0.000098 0.000002 2 C 0.371958 4.980619 0.366149 -0.037890 0.004214 -0.000024 3 C -0.046688 0.366149 4.985310 0.332357 -0.027498 0.005907 4 C 0.003605 -0.037890 0.332357 5.388207 0.266564 -0.118652 5 C -0.000098 0.004214 -0.027498 0.266564 4.628494 0.347260 6 H 0.000002 -0.000024 0.005907 -0.118652 0.347260 0.714110 7 O 0.000002 0.000501 0.011214 -0.091735 0.580525 -0.059165 8 H 0.000027 -0.003120 -0.034338 0.346900 -0.023389 0.003332 9 H 0.000027 -0.003120 -0.034338 0.346900 -0.023389 0.003332 10 H -0.002580 -0.040895 0.379606 -0.040608 -0.002232 0.000171 11 H -0.002580 -0.040895 0.379606 -0.040608 -0.002232 0.000171 12 H -0.038293 0.372503 -0.038488 -0.004143 -0.000002 -0.000001 13 H -0.038293 0.372503 -0.038488 -0.004143 -0.000002 -0.000001 14 H 0.368675 -0.028109 0.004190 -0.000139 0.000001 -0.000000 15 H 0.375685 -0.034601 -0.004326 0.000054 -0.000000 -0.000000 16 H 0.375685 -0.034601 -0.004326 0.000054 -0.000000 -0.000000 7 8 9 10 11 12 1 C 0.000002 0.000027 0.000027 -0.002580 -0.002580 -0.038293 2 C 0.000501 -0.003120 -0.003120 -0.040895 -0.040895 0.372503 3 C 0.011214 -0.034338 -0.034338 0.379606 0.379606 -0.038488 4 C -0.091735 0.346900 0.346900 -0.040608 -0.040608 -0.004143 5 C 0.580525 -0.023389 -0.023389 -0.002232 -0.002232 -0.000002 6 H -0.059165 0.003332 0.003332 0.000171 0.000171 -0.000001 7 O 7.927672 0.001197 0.001197 0.003232 0.003232 -0.000003 8 H 0.001197 0.573275 -0.027312 -0.004066 0.005021 -0.000310 9 H 0.001197 -0.027312 0.573275 0.005021 -0.004066 0.004845 10 H 0.003232 -0.004066 0.005021 0.584085 -0.032002 0.005328 11 H 0.003232 0.005021 -0.004066 -0.032002 0.584085 -0.004754 12 H -0.000003 -0.000310 0.004845 0.005328 -0.004754 0.614764 13 H -0.000003 0.004845 -0.000310 -0.004754 0.005328 -0.037129 14 H 0.000000 0.000001 0.000001 -0.000029 -0.000029 -0.002696 15 H -0.000001 0.000006 0.000002 -0.000352 0.004717 -0.004218 16 H -0.000001 0.000002 0.000006 0.004717 -0.000352 0.004991 13 14 15 16 1 C -0.038293 0.368675 0.375685 0.375685 2 C 0.372503 -0.028109 -0.034601 -0.034601 3 C -0.038488 0.004190 -0.004326 -0.004326 4 C -0.004143 -0.000139 0.000054 0.000054 5 C -0.000002 0.000001 -0.000000 -0.000000 6 H -0.000001 -0.000000 -0.000000 -0.000000 7 O -0.000003 0.000000 -0.000001 -0.000001 8 H 0.004845 0.000001 0.000006 0.000002 9 H -0.000310 0.000001 0.000002 0.000006 10 H -0.004754 -0.000029 -0.000352 0.004717 11 H 0.005328 -0.000029 0.004717 -0.000352 12 H -0.037129 -0.002696 -0.004218 0.004991 13 H 0.614764 -0.002696 0.004991 -0.004218 14 H -0.002696 0.581745 -0.030180 -0.030180 15 H 0.004991 -0.030180 0.576931 -0.031313 16 H -0.004218 -0.030180 -0.031313 0.576931 Mulliken charges: 1 1 C -0.436160 2 C -0.245192 3 C -0.235849 4 C -0.346724 5 C 0.251783 6 H 0.103558 7 O -0.377863 8 H 0.157930 9 H 0.157930 10 H 0.145357 11 H 0.145357 12 H 0.127607 13 H 0.127607 14 H 0.139446 15 H 0.142606 16 H 0.142606 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011502 2 C 0.010021 3 C 0.054865 4 C -0.030864 5 C 0.355341 7 O -0.377863 Electronic spatial extent (au): = 901.9168 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4751 Y= -0.1855 Z= 0.0000 Tot= 2.4821 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7998 YY= -36.7776 ZZ= -36.8889 XY= -3.6007 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3110 YY= 2.7111 ZZ= 2.5998 XY= -3.6007 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.7479 YYY= -15.6803 ZZZ= -0.0000 XYY= 1.9350 XXY= 8.2005 XXZ= 0.0000 XZZ= -2.9762 YZZ= -3.1810 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -366.9252 YYYY= -774.5863 ZZZZ= -64.3476 XXXY= -184.5216 XXXZ= -0.0000 YYYX= -165.3916 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -201.1752 XXZZ= -64.1013 YYZZ= -138.5955 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -54.9911 N-N= 2.296662316569D+02 E-N=-1.090578075708D+03 KE= 2.689567910754D+02 Symmetry A' KE= 2.575116537871D+02 Symmetry A" KE= 1.144513728829D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009711388 0.000926767 -0.001984175 2 6 -0.000705282 -0.002283623 -0.002988469 3 6 -0.001282281 0.003183472 0.003441615 4 6 -0.001716393 -0.000165411 -0.000748990 5 6 0.001293485 -0.001987063 -0.001990507 6 1 -0.001401408 -0.002380154 -0.003327865 7 8 -0.002574208 0.004082048 0.004115669 8 1 -0.000735542 -0.007080535 0.008301223 9 1 0.003527087 0.009047411 -0.005028847 10 1 0.000004998 -0.011842862 0.003687861 11 1 0.004494860 0.005144833 -0.010352809 12 1 0.001264485 0.010102867 -0.002552122 13 1 -0.002518808 -0.004211476 0.009278969 14 1 0.006661846 0.004872409 0.008025384 15 1 0.003307355 0.002379940 -0.008967249 16 1 0.000091193 -0.009788625 0.001090313 ------------------------------------------------------------------- Cartesian Forces: Max 0.011842862 RMS 0.005210602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012102987 RMS 0.003998911 Search for a local minimum. Step number 1 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00273 0.00283 0.00309 0.00531 0.00531 Eigenvalues --- 0.03571 0.03580 0.03978 0.04815 0.04821 Eigenvalues --- 0.05310 0.05439 0.05464 0.08128 0.08135 Eigenvalues --- 0.09525 0.12061 0.12064 0.12909 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21922 0.21927 Eigenvalues --- 0.22000 0.22034 0.28760 0.28828 0.29011 Eigenvalues --- 0.30584 0.31923 0.31923 0.31930 0.31930 Eigenvalues --- 0.31972 0.31972 0.32100 0.32121 0.32344 Eigenvalues --- 0.32344 1.00566 RFO step: Lambda=-4.57953715D-03 EMin= 2.72686916D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01912648 RMS(Int)= 0.00030311 Iteration 2 RMS(Cart)= 0.00029850 RMS(Int)= 0.00007864 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007864 ClnCor: largest displacement from symmetrization is 1.35D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89980 -0.00116 0.00000 -0.00394 -0.00394 2.89586 R2 2.10661 -0.01148 0.00000 -0.03524 -0.03524 2.07136 R3 2.10218 -0.00985 0.00000 -0.03002 -0.03002 2.07216 R4 2.10218 -0.00985 0.00000 -0.03002 -0.03002 2.07216 R5 2.90505 -0.00096 0.00000 -0.00328 -0.00328 2.90178 R6 2.10895 -0.01030 0.00000 -0.03175 -0.03175 2.07720 R7 2.10895 -0.01030 0.00000 -0.03175 -0.03175 2.07720 R8 2.90364 -0.00221 0.00000 -0.00755 -0.00755 2.89608 R9 2.10985 -0.01210 0.00000 -0.03738 -0.03738 2.07247 R10 2.10985 -0.01210 0.00000 -0.03738 -0.03738 2.07247 R11 2.86813 -0.00269 0.00000 -0.00867 -0.00867 2.85946 R12 2.10972 -0.00951 0.00000 -0.02935 -0.02935 2.08037 R13 2.10972 -0.00951 0.00000 -0.02935 -0.02935 2.08037 R14 2.10623 -0.00019 0.00000 -0.00057 -0.00057 2.10566 R15 2.28413 0.00619 0.00000 0.00613 0.00613 2.29026 A1 1.93783 0.00139 0.00000 0.00976 0.00976 1.94758 A2 1.94192 -0.00012 0.00000 -0.00136 -0.00137 1.94055 A3 1.94192 -0.00012 0.00000 -0.00136 -0.00137 1.94055 A4 1.88005 -0.00053 0.00000 -0.00199 -0.00200 1.87805 A5 1.88005 -0.00053 0.00000 -0.00199 -0.00200 1.87805 A6 1.87925 -0.00017 0.00000 -0.00348 -0.00349 1.87577 A7 1.95183 0.00299 0.00000 0.01909 0.01898 1.97081 A8 1.90492 -0.00037 0.00000 0.00344 0.00340 1.90832 A9 1.90492 -0.00037 0.00000 0.00344 0.00340 1.90832 A10 1.91279 -0.00088 0.00000 -0.00284 -0.00297 1.90982 A11 1.91279 -0.00088 0.00000 -0.00284 -0.00297 1.90982 A12 1.87496 -0.00063 0.00000 -0.02190 -0.02193 1.85303 A13 1.95227 0.00262 0.00000 0.01846 0.01833 1.97060 A14 1.90565 0.00017 0.00000 0.00888 0.00887 1.91453 A15 1.90565 0.00017 0.00000 0.00888 0.00887 1.91453 A16 1.91091 -0.00106 0.00000 -0.00557 -0.00578 1.90513 A17 1.91091 -0.00106 0.00000 -0.00557 -0.00578 1.90513 A18 1.87690 -0.00098 0.00000 -0.02682 -0.02690 1.85000 A19 1.98598 -0.00067 0.00000 0.00612 0.00596 1.99193 A20 1.91284 0.00254 0.00000 0.02321 0.02319 1.93603 A21 1.91284 0.00254 0.00000 0.02321 0.02319 1.93603 A22 1.87909 -0.00059 0.00000 -0.00358 -0.00383 1.87526 A23 1.87909 -0.00059 0.00000 -0.00358 -0.00383 1.87526 A24 1.89150 -0.00353 0.00000 -0.04963 -0.04976 1.84174 A25 2.03732 -0.00503 0.00000 -0.02980 -0.02980 2.00752 A26 2.17039 0.00096 0.00000 0.00430 0.00430 2.17469 A27 2.07548 0.00407 0.00000 0.02551 0.02551 2.10098 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.02219 0.00059 0.00000 0.01120 0.01124 -1.01096 D3 1.02219 -0.00059 0.00000 -0.01120 -0.01124 1.01096 D4 -1.04778 0.00018 0.00000 0.00312 0.00312 -1.04466 D5 1.07162 0.00077 0.00000 0.01433 0.01436 1.08598 D6 3.11601 -0.00041 0.00000 -0.00808 -0.00812 3.10789 D7 1.04778 -0.00018 0.00000 -0.00312 -0.00312 1.04466 D8 -3.11601 0.00041 0.00000 0.00808 0.00812 -3.10789 D9 -1.07162 -0.00077 0.00000 -0.01433 -0.01436 -1.08598 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.02378 0.00049 0.00000 0.01106 0.01113 -1.01265 D12 1.02378 -0.00049 0.00000 -0.01106 -0.01113 1.01265 D13 1.02675 -0.00090 0.00000 -0.01496 -0.01494 1.01180 D14 -3.13863 -0.00041 0.00000 -0.00390 -0.00381 3.14074 D15 -1.09107 -0.00139 0.00000 -0.02603 -0.02607 -1.11714 D16 -1.02675 0.00090 0.00000 0.01496 0.01494 -1.01180 D17 1.09107 0.00139 0.00000 0.02603 0.02607 1.11714 D18 3.13863 0.00041 0.00000 0.00390 0.00381 -3.14074 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 1.03684 -0.00062 0.00000 -0.01631 -0.01638 1.02046 D21 -1.03684 0.00062 0.00000 0.01631 0.01638 -1.02046 D22 1.02682 -0.00121 0.00000 -0.01951 -0.01945 1.00737 D23 -1.07793 -0.00183 0.00000 -0.03581 -0.03583 -1.11376 D24 3.13157 -0.00059 0.00000 -0.00320 -0.00307 3.12850 D25 -1.02682 0.00121 0.00000 0.01951 0.01945 -1.00737 D26 -3.13157 0.00059 0.00000 0.00320 0.00307 -3.12850 D27 1.07793 0.00183 0.00000 0.03581 0.03583 1.11376 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D30 -1.01800 0.00237 0.00000 0.03087 0.03076 -0.98724 D31 2.12359 0.00237 0.00000 0.03087 0.03076 2.15435 D32 1.01800 -0.00237 0.00000 -0.03087 -0.03076 0.98724 D33 -2.12359 -0.00237 0.00000 -0.03087 -0.03076 -2.15435 Item Value Threshold Converged? Maximum Force 0.012103 0.000450 NO RMS Force 0.003999 0.000300 NO Maximum Displacement 0.054504 0.001800 NO RMS Displacement 0.019198 0.001200 NO Predicted change in Energy=-2.352693D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011400 -0.001269 -0.005180 2 6 0 1.405667 -0.546696 -0.211945 3 6 0 2.417027 0.018810 0.795664 4 6 0 3.834097 -0.526840 0.588631 5 6 0 4.853902 0.012794 1.567638 6 1 0 5.889719 -0.374331 1.430487 7 8 0 4.608142 0.806782 2.449690 8 1 0 4.198243 -0.300774 -0.425391 9 1 0 3.848327 -1.624705 0.668865 10 1 0 2.438544 1.112911 0.723260 11 1 0 2.088865 -0.210121 1.816773 12 1 0 1.388316 -1.643158 -0.136259 13 1 0 1.739193 -0.315593 -1.233517 14 1 0 -0.714669 -0.418635 -0.735037 15 1 0 -0.387929 -0.245432 0.995325 16 1 0 -0.034937 1.090135 -0.108548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532423 0.000000 3 C 2.557149 1.535553 0.000000 4 C 3.926408 2.557067 1.532542 0.000000 5 C 5.113230 3.920494 2.556236 1.513163 0.000000 6 H 6.084695 4.778495 3.552062 2.226558 1.114267 7 O 5.293344 4.378590 2.856166 2.416864 1.211954 8 H 4.241152 2.811498 2.183080 1.100885 2.121409 9 H 4.241152 2.811498 2.183080 1.100885 2.121409 10 H 2.788233 2.166966 1.096705 2.157424 2.785173 11 H 2.788233 2.166966 1.096705 2.157424 2.785173 12 H 2.161524 1.099208 2.165378 2.784506 4.201872 13 H 2.161524 1.099208 2.165378 2.784506 4.201872 14 H 1.096118 2.187658 3.513108 4.738679 6.041311 15 H 1.096541 2.182944 2.824441 4.250893 5.279301 16 H 1.096541 2.182944 2.824441 4.250893 5.279301 6 7 8 9 10 6 H 0.000000 7 O 2.018971 0.000000 8 H 2.512127 3.108180 0.000000 9 H 2.512127 3.108180 1.752892 0.000000 10 H 3.823960 2.789522 2.532676 3.079771 0.000000 11 H 3.823960 2.789522 3.079771 2.532676 1.751702 12 H 4.932265 4.801730 3.127504 2.588478 3.072079 13 H 4.932265 4.801730 2.588478 3.127504 2.521645 14 H 6.950496 6.322693 4.924071 4.924071 3.796712 15 H 6.294032 5.308771 4.801507 4.467083 3.147708 16 H 6.294032 5.308771 4.467083 4.801507 2.609699 11 12 13 14 15 11 H 0.000000 12 H 2.521645 0.000000 13 H 3.072079 1.757703 0.000000 14 H 3.796712 2.506100 2.506100 0.000000 15 H 2.609699 2.527680 3.081770 1.769439 0.000000 16 H 3.147708 3.081770 2.527680 1.769439 1.768299 16 16 H 0.000000 Stoichiometry C5H10O Framework group CS[SG(C5H2O),X(H8)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.877776 2.750065 -0.000000 2 6 0 1.235598 1.260004 -0.000000 3 6 0 0.000000 0.348290 -0.000000 4 6 0 0.358169 -1.141810 0.000000 5 6 0 -0.839970 -2.065999 0.000000 6 1 0 -0.596468 -3.153334 0.000000 7 8 0 -1.994199 -1.696423 0.000000 8 1 0 0.972927 -1.398448 0.876446 9 1 0 0.972927 -1.398448 -0.876446 10 1 0 -0.622082 0.568883 0.875851 11 1 0 -0.622082 0.568883 -0.875851 12 1 0 1.856167 1.034677 -0.878851 13 1 0 1.856167 1.034677 0.878851 14 1 0 1.774656 3.380208 -0.000000 15 1 0 0.285973 3.015492 -0.884149 16 1 0 0.285973 3.015492 0.884149 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3030080 1.4532896 1.3149073 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 78 symmetry adapted basis functions of A' symmetry. There are 32 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 230.1363703649 Hartrees. NAtoms= 16 NActive= 16 NUniq= 12 SFac= 1.78D+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= 3.08D-03 NBF= 78 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 78 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/513617/Gau-31059.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999958 -0.000000 -0.000000 -0.009195 Ang= -1.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=29874755. 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) = -271.772681108 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000221140 0.000133386 0.000090668 2 6 -0.000085566 0.000476863 0.000549591 3 6 0.000047372 -0.001339120 -0.001605042 4 6 -0.002523013 0.002233466 0.001895455 5 6 -0.001112270 0.000423319 0.000156494 6 1 0.000025621 -0.000168685 -0.000195898 7 8 0.000590311 -0.000355097 -0.000240862 8 1 0.000880618 -0.001000428 -0.000538603 9 1 0.000977870 -0.000632469 -0.000842728 10 1 0.000223646 0.000359699 0.000430526 11 1 0.000204658 0.000287855 0.000489906 12 1 0.000181816 -0.000205054 -0.000185743 13 1 0.000182865 -0.000201084 -0.000189025 14 1 0.000431666 -0.000185836 -0.000086805 15 1 0.000066153 -0.000033045 0.000234916 16 1 0.000129394 0.000206231 0.000037150 ------------------------------------------------------------------- Cartesian Forces: Max 0.002523013 RMS 0.000755566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001283140 RMS 0.000368632 Search for a local minimum. Step number 2 out of a maximum of 85 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= -2.39D-03 DEPred=-2.35D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 5.0454D-01 5.0017D-01 Trust test= 1.02D+00 RLast= 1.67D-01 DXMaxT set to 5.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00283 0.00309 0.00531 0.00531 Eigenvalues --- 0.03416 0.03433 0.03820 0.04729 0.04769 Eigenvalues --- 0.05064 0.05400 0.05455 0.08295 0.08359 Eigenvalues --- 0.09424 0.12231 0.12231 0.13014 0.15892 Eigenvalues --- 0.16000 0.16000 0.16110 0.21842 0.21902 Eigenvalues --- 0.21919 0.22033 0.28506 0.28781 0.29005 Eigenvalues --- 0.30523 0.31894 0.31923 0.31930 0.31948 Eigenvalues --- 0.31972 0.32052 0.32119 0.32269 0.32344 Eigenvalues --- 0.34364 1.00739 RFO step: Lambda=-7.34961714D-05 EMin= 2.72686916D-03 Quartic linear search produced a step of 0.03209. Iteration 1 RMS(Cart)= 0.00297752 RMS(Int)= 0.00001650 Iteration 2 RMS(Cart)= 0.00001532 RMS(Int)= 0.00000872 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000872 ClnCor: largest displacement from symmetrization is 2.02D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89586 -0.00030 -0.00013 -0.00098 -0.00110 2.89476 R2 2.07136 -0.00015 -0.00113 0.00018 -0.00095 2.07042 R3 2.07216 0.00020 -0.00096 0.00120 0.00023 2.07240 R4 2.07216 0.00020 -0.00096 0.00120 0.00023 2.07240 R5 2.90178 -0.00082 -0.00011 -0.00287 -0.00298 2.89880 R6 2.07720 0.00019 -0.00102 0.00121 0.00019 2.07739 R7 2.07720 0.00019 -0.00102 0.00121 0.00019 2.07739 R8 2.89608 -0.00128 -0.00024 -0.00445 -0.00469 2.89139 R9 2.07247 0.00033 -0.00120 0.00178 0.00058 2.07306 R10 2.07247 0.00033 -0.00120 0.00178 0.00058 2.07306 R11 2.85946 -0.00055 -0.00028 -0.00170 -0.00198 2.85749 R12 2.08037 0.00058 -0.00094 0.00243 0.00149 2.08186 R13 2.08037 0.00058 -0.00094 0.00243 0.00149 2.08186 R14 2.10566 0.00011 -0.00002 0.00035 0.00033 2.10599 R15 2.29026 -0.00053 0.00020 -0.00065 -0.00046 2.28981 A1 1.94758 -0.00059 0.00031 -0.00416 -0.00385 1.94374 A2 1.94055 -0.00004 -0.00004 -0.00016 -0.00021 1.94034 A3 1.94055 -0.00004 -0.00004 -0.00016 -0.00021 1.94034 A4 1.87805 0.00033 -0.00006 0.00201 0.00194 1.87999 A5 1.87805 0.00033 -0.00006 0.00201 0.00194 1.87999 A6 1.87577 0.00007 -0.00011 0.00077 0.00066 1.87643 A7 1.97081 -0.00037 0.00061 -0.00172 -0.00111 1.96970 A8 1.90832 0.00021 0.00011 0.00166 0.00177 1.91008 A9 1.90832 0.00021 0.00011 0.00166 0.00177 1.91008 A10 1.90982 0.00007 -0.00010 0.00010 -0.00000 1.90982 A11 1.90982 0.00007 -0.00010 0.00010 -0.00000 1.90982 A12 1.85303 -0.00019 -0.00070 -0.00180 -0.00251 1.85052 A13 1.97060 0.00003 0.00059 0.00066 0.00125 1.97185 A14 1.91453 0.00024 0.00028 0.00302 0.00330 1.91783 A15 1.91453 0.00024 0.00028 0.00302 0.00330 1.91783 A16 1.90513 -0.00017 -0.00019 -0.00183 -0.00203 1.90310 A17 1.90513 -0.00017 -0.00019 -0.00183 -0.00203 1.90310 A18 1.85000 -0.00019 -0.00086 -0.00334 -0.00421 1.84578 A19 1.99193 0.00011 0.00019 0.00263 0.00280 1.99474 A20 1.93603 0.00063 0.00074 0.00610 0.00684 1.94288 A21 1.93603 0.00063 0.00074 0.00610 0.00684 1.94288 A22 1.87526 -0.00035 -0.00012 -0.00246 -0.00262 1.87265 A23 1.87526 -0.00035 -0.00012 -0.00246 -0.00262 1.87265 A24 1.84174 -0.00079 -0.00160 -0.01148 -0.01310 1.82864 A25 2.00752 -0.00072 -0.00096 -0.00321 -0.00417 2.00335 A26 2.17469 0.00094 0.00014 0.00431 0.00444 2.17913 A27 2.10098 -0.00022 0.00082 -0.00109 -0.00028 2.10071 D1 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D2 -1.01096 -0.00000 0.00036 0.00015 0.00051 -1.01044 D3 1.01096 0.00000 -0.00036 -0.00015 -0.00051 1.01044 D4 -1.04466 -0.00002 0.00010 -0.00038 -0.00028 -1.04493 D5 1.08598 -0.00002 0.00046 -0.00023 0.00023 1.08621 D6 3.10789 -0.00001 -0.00026 -0.00053 -0.00079 3.10710 D7 1.04466 0.00002 -0.00010 0.00038 0.00028 1.04493 D8 -3.10789 0.00001 0.00026 0.00053 0.00079 -3.10710 D9 -1.08598 0.00002 -0.00046 0.00023 -0.00023 -1.08621 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.01265 -0.00002 0.00036 0.00028 0.00064 -1.01201 D12 1.01265 0.00002 -0.00036 -0.00028 -0.00064 1.01201 D13 1.01180 -0.00007 -0.00048 -0.00103 -0.00151 1.01030 D14 3.14074 -0.00010 -0.00012 -0.00074 -0.00086 3.13988 D15 -1.11714 -0.00005 -0.00084 -0.00131 -0.00215 -1.11929 D16 -1.01180 0.00007 0.00048 0.00103 0.00151 -1.01030 D17 1.11714 0.00005 0.00084 0.00131 0.00215 1.11929 D18 -3.14074 0.00010 0.00012 0.00074 0.00086 -3.13988 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.02046 -0.00010 -0.00053 -0.00331 -0.00384 1.01662 D21 -1.02046 0.00010 0.00053 0.00331 0.00384 -1.01662 D22 1.00737 -0.00021 -0.00062 -0.00300 -0.00361 1.00376 D23 -1.11376 -0.00031 -0.00115 -0.00631 -0.00746 -1.12122 D24 3.12850 -0.00011 -0.00010 0.00031 0.00023 3.12873 D25 -1.00737 0.00021 0.00062 0.00300 0.00361 -1.00376 D26 -3.12850 0.00011 0.00010 -0.00031 -0.00023 -3.12873 D27 1.11376 0.00031 0.00115 0.00631 0.00746 1.12122 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D30 -0.98724 0.00063 0.00099 0.00778 0.00875 -0.97849 D31 2.15435 0.00063 0.00099 0.00778 0.00875 2.16310 D32 0.98724 -0.00063 -0.00099 -0.00778 -0.00875 0.97849 D33 -2.15435 -0.00063 -0.00099 -0.00778 -0.00875 -2.16310 Item Value Threshold Converged? Maximum Force 0.001283 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.009364 0.001800 NO RMS Displacement 0.002981 0.001200 NO Predicted change in Energy=-3.965817D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011247 -0.000877 -0.004658 2 6 0 1.404988 -0.546592 -0.212037 3 6 0 2.414731 0.018768 0.794879 4 6 0 3.830380 -0.524509 0.590263 5 6 0 4.850594 0.013891 1.567907 6 1 0 5.884764 -0.376513 1.426263 7 8 0 4.611250 0.807585 2.451656 8 1 0 4.200898 -0.305113 -0.423773 9 1 0 3.852482 -1.623368 0.665791 10 1 0 2.437954 1.113335 0.725420 11 1 0 2.088733 -0.207966 1.817502 12 1 0 1.389092 -1.643241 -0.137311 13 1 0 1.739669 -0.316807 -1.233635 14 1 0 -0.711545 -0.419958 -0.735638 15 1 0 -0.387376 -0.245399 0.996047 16 1 0 -0.034259 1.090644 -0.108220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531839 0.000000 3 C 2.554410 1.533979 0.000000 4 C 3.922527 2.554740 1.530059 0.000000 5 C 5.109860 3.918487 2.555587 1.512117 0.000000 6 H 6.078781 4.772980 3.549087 2.222901 1.114444 7 O 5.296656 4.382827 2.862139 2.418474 1.211713 8 H 4.243864 2.814295 2.186413 1.101674 2.119117 9 H 4.243864 2.814295 2.186413 1.101674 2.119117 10 H 2.788023 2.168226 1.097015 2.153985 2.781976 11 H 2.788023 2.168226 1.097015 2.153985 2.781976 12 H 2.162384 1.099307 2.164067 2.782232 4.199506 13 H 2.162384 1.099307 2.164067 2.782232 4.199506 14 H 1.095617 2.184012 3.508356 4.732655 6.035887 15 H 1.096665 2.182373 2.821711 4.246414 5.275470 16 H 1.096665 2.182373 2.821711 4.246414 5.275470 6 7 8 9 10 6 H 0.000000 7 O 2.018751 0.000000 8 H 2.502625 3.110398 0.000000 9 H 2.502625 3.110398 1.745376 0.000000 10 H 3.819859 2.792237 2.537836 3.081232 0.000000 11 H 3.819859 2.792237 3.081232 2.537836 1.749411 12 H 4.925488 4.805373 3.127123 2.591073 3.072968 13 H 4.925488 4.805373 2.591073 3.127123 2.524046 14 H 6.941685 6.324385 4.923671 4.923671 3.795395 15 H 6.288244 5.311670 4.803302 4.470376 3.146727 16 H 6.288244 5.311670 4.470376 4.803302 2.609082 11 12 13 14 15 11 H 0.000000 12 H 2.524046 0.000000 13 H 3.072968 1.756205 0.000000 14 H 3.795395 2.503416 2.503416 0.000000 15 H 2.609082 2.528695 3.082353 1.770392 0.000000 16 H 3.146727 3.082353 2.528695 1.770392 1.768929 16 16 H 0.000000 Stoichiometry C5H10O Framework group CS[SG(C5H2O),X(H8)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.866081 2.753017 -0.000000 2 6 0 1.230942 1.265264 -0.000000 3 6 0 -0.000000 0.349911 0.000000 4 6 0 0.361255 -1.136889 -0.000000 5 6 0 -0.831174 -2.066734 0.000000 6 1 0 -0.577383 -3.151896 0.000000 7 8 0 -1.988709 -1.708457 0.000000 8 1 0 0.980628 -1.398570 0.872688 9 1 0 0.980628 -1.398570 -0.872688 10 1 0 -0.625757 0.566151 0.874705 11 1 0 -0.625757 0.566151 -0.874705 12 1 0 1.853187 1.041158 -0.878103 13 1 0 1.853187 1.041158 0.878103 14 1 0 1.761940 3.383742 -0.000000 15 1 0 0.273189 3.015459 -0.884465 16 1 0 0.273189 3.015459 0.884465 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3165885 1.4531153 1.3148568 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 78 symmetry adapted basis functions of A' symmetry. There are 32 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 230.1878189132 Hartrees. NAtoms= 16 NActive= 16 NUniq= 12 SFac= 1.78D+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= 3.08D-03 NBF= 78 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 78 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/513617/Gau-31059.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.000000 -0.000000 -0.002112 Ang= -0.24 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=29874755. 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) = -271.772728349 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090278 -0.000019637 -0.000052628 2 6 0.000008654 0.000334331 0.000407272 3 6 0.000308062 -0.000666898 -0.000708364 4 6 -0.000746732 0.000878320 0.000823886 5 6 -0.000144029 0.000048305 0.000012387 6 1 0.000105475 -0.000086676 -0.000071141 7 8 0.000030262 -0.000155160 -0.000178049 8 1 0.000301758 -0.000119207 -0.000264886 9 1 0.000247637 -0.000323979 -0.000095638 10 1 0.000014933 0.000238256 0.000057471 11 1 -0.000043778 0.000016119 0.000241072 12 1 0.000007410 -0.000152807 -0.000003948 13 1 0.000051913 0.000015574 -0.000143119 14 1 -0.000111010 -0.000060373 -0.000108543 15 1 0.000017280 -0.000020687 0.000081458 16 1 0.000042443 0.000074518 0.000002769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000878320 RMS 0.000288772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321465 RMS 0.000123384 Search for a local minimum. Step number 3 out of a maximum of 85 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= -4.72D-05 DEPred=-3.97D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-02 DXNew= 8.4118D-01 9.2167D-02 Trust test= 1.19D+00 RLast= 3.07D-02 DXMaxT set to 5.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00273 0.00283 0.00309 0.00531 0.00531 Eigenvalues --- 0.03400 0.03432 0.03772 0.04299 0.04764 Eigenvalues --- 0.04925 0.05425 0.05471 0.08054 0.08357 Eigenvalues --- 0.08739 0.12228 0.12246 0.13048 0.15818 Eigenvalues --- 0.16000 0.16017 0.16222 0.21446 0.21894 Eigenvalues --- 0.21919 0.23500 0.28017 0.28787 0.29209 Eigenvalues --- 0.30437 0.31822 0.31923 0.31930 0.31943 Eigenvalues --- 0.31972 0.32049 0.32144 0.32344 0.32389 Eigenvalues --- 0.33890 1.00561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.36109125D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31135 -0.31135 Iteration 1 RMS(Cart)= 0.00123306 RMS(Int)= 0.00000393 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000338 ClnCor: largest displacement from symmetrization is 1.33D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89476 0.00011 -0.00034 0.00074 0.00039 2.89515 R2 2.07042 0.00017 -0.00029 0.00074 0.00044 2.07086 R3 2.07240 0.00007 0.00007 0.00009 0.00017 2.07256 R4 2.07240 0.00007 0.00007 0.00009 0.00017 2.07256 R5 2.89880 -0.00013 -0.00093 0.00016 -0.00076 2.89804 R6 2.07739 0.00015 0.00006 0.00041 0.00047 2.07786 R7 2.07739 0.00015 0.00006 0.00041 0.00047 2.07786 R8 2.89139 -0.00031 -0.00146 -0.00016 -0.00162 2.88977 R9 2.07306 0.00023 0.00018 0.00061 0.00079 2.07385 R10 2.07306 0.00023 0.00018 0.00061 0.00079 2.07385 R11 2.85749 -0.00023 -0.00062 -0.00046 -0.00107 2.85642 R12 2.08186 0.00032 0.00046 0.00075 0.00121 2.08307 R13 2.08186 0.00032 0.00046 0.00075 0.00121 2.08307 R14 2.10599 0.00014 0.00010 0.00044 0.00055 2.10654 R15 2.28981 -0.00024 -0.00014 -0.00015 -0.00029 2.28951 A1 1.94374 0.00004 -0.00120 0.00144 0.00024 1.94397 A2 1.94034 -0.00006 -0.00007 -0.00045 -0.00052 1.93982 A3 1.94034 -0.00006 -0.00007 -0.00045 -0.00052 1.93982 A4 1.87999 0.00002 0.00060 -0.00020 0.00041 1.88040 A5 1.87999 0.00002 0.00060 -0.00020 0.00041 1.88040 A6 1.87643 0.00004 0.00021 -0.00018 0.00003 1.87646 A7 1.96970 0.00016 -0.00035 0.00139 0.00104 1.97075 A8 1.91008 -0.00004 0.00055 -0.00058 -0.00003 1.91006 A9 1.91008 -0.00004 0.00055 -0.00058 -0.00003 1.91006 A10 1.90982 -0.00005 -0.00000 -0.00024 -0.00024 1.90958 A11 1.90982 -0.00005 -0.00000 -0.00024 -0.00024 1.90958 A12 1.85052 0.00002 -0.00078 0.00016 -0.00062 1.84991 A13 1.97185 0.00029 0.00039 0.00176 0.00215 1.97399 A14 1.91783 -0.00006 0.00103 -0.00078 0.00025 1.91808 A15 1.91783 -0.00006 0.00103 -0.00078 0.00025 1.91808 A16 1.90310 -0.00010 -0.00063 -0.00005 -0.00068 1.90242 A17 1.90310 -0.00010 -0.00063 -0.00005 -0.00068 1.90242 A18 1.84578 0.00001 -0.00131 -0.00023 -0.00154 1.84424 A19 1.99474 0.00029 0.00087 0.00149 0.00235 1.99709 A20 1.94288 0.00009 0.00213 0.00002 0.00215 1.94503 A21 1.94288 0.00009 0.00213 0.00002 0.00215 1.94503 A22 1.87265 -0.00021 -0.00081 -0.00102 -0.00184 1.87080 A23 1.87265 -0.00021 -0.00081 -0.00102 -0.00184 1.87080 A24 1.82864 -0.00011 -0.00408 0.00036 -0.00373 1.82491 A25 2.00335 -0.00008 -0.00130 0.00031 -0.00099 2.00236 A26 2.17913 0.00002 0.00138 -0.00099 0.00040 2.17953 A27 2.10071 0.00006 -0.00009 0.00068 0.00059 2.10130 D1 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D2 -1.01044 0.00001 0.00016 0.00023 0.00039 -1.01006 D3 1.01044 -0.00001 -0.00016 -0.00023 -0.00039 1.01006 D4 -1.04493 0.00001 -0.00009 0.00041 0.00033 -1.04461 D5 1.08621 0.00003 0.00007 0.00064 0.00071 1.08693 D6 3.10710 -0.00000 -0.00025 0.00019 -0.00006 3.10704 D7 1.04493 -0.00001 0.00009 -0.00041 -0.00033 1.04461 D8 -3.10710 0.00000 0.00025 -0.00019 0.00006 -3.10704 D9 -1.08621 -0.00003 -0.00007 -0.00064 -0.00071 -1.08693 D10 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D11 -1.01201 0.00003 0.00020 0.00059 0.00079 -1.01122 D12 1.01201 -0.00003 -0.00020 -0.00059 -0.00079 1.01122 D13 1.01030 -0.00002 -0.00047 -0.00004 -0.00050 1.00979 D14 3.13988 0.00001 -0.00027 0.00055 0.00029 3.14017 D15 -1.11929 -0.00005 -0.00067 -0.00062 -0.00129 -1.12059 D16 -1.01030 0.00002 0.00047 0.00004 0.00050 -1.00979 D17 1.11929 0.00005 0.00067 0.00062 0.00129 1.12059 D18 -3.13988 -0.00001 0.00027 -0.00055 -0.00029 -3.14017 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 1.01662 -0.00001 -0.00120 0.00023 -0.00097 1.01565 D21 -1.01662 0.00001 0.00120 -0.00023 0.00097 -1.01565 D22 1.00376 -0.00005 -0.00113 -0.00016 -0.00129 1.00247 D23 -1.12122 -0.00006 -0.00232 0.00007 -0.00225 -1.12347 D24 3.12873 -0.00004 0.00007 -0.00040 -0.00032 3.12841 D25 -1.00376 0.00005 0.00113 0.00016 0.00129 -1.00247 D26 -3.12873 0.00004 -0.00007 0.00040 0.00032 -3.12841 D27 1.12122 0.00006 0.00232 -0.00007 0.00225 1.12347 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D30 -0.97849 0.00016 0.00272 0.00026 0.00298 -0.97551 D31 2.16310 0.00016 0.00272 0.00026 0.00298 2.16608 D32 0.97849 -0.00016 -0.00272 -0.00026 -0.00298 0.97551 D33 -2.16310 -0.00016 -0.00272 -0.00026 -0.00298 -2.16608 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.005213 0.001800 NO RMS Displacement 0.001233 0.001200 NO Predicted change in Energy=-4.180024D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012388 -0.000870 -0.005015 2 6 0 1.404225 -0.546344 -0.211980 3 6 0 2.414445 0.018313 0.794237 4 6 0 3.830028 -0.523411 0.591478 5 6 0 4.850795 0.014061 1.568178 6 1 0 5.884579 -0.377592 1.424899 7 8 0 4.612958 0.807619 2.452243 8 1 0 4.203358 -0.305788 -0.422605 9 1 0 3.855241 -1.622914 0.666026 10 1 0 2.437700 1.113352 0.725645 11 1 0 2.088550 -0.207680 1.817504 12 1 0 1.388465 -1.643263 -0.137548 13 1 0 1.739040 -0.316839 -1.233864 14 1 0 -0.712724 -0.420120 -0.736212 15 1 0 -0.388157 -0.245405 0.995919 16 1 0 -0.035007 1.090760 -0.108448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532048 0.000000 3 C 2.555130 1.533575 0.000000 4 C 3.923394 2.555502 1.529200 0.000000 5 C 5.111332 3.919421 2.556327 1.511550 0.000000 6 H 6.079539 4.772989 3.549128 2.221944 1.114733 7 O 5.299585 4.384890 2.864516 2.418071 1.211558 8 H 4.247337 2.817334 2.187682 1.102315 2.117709 9 H 4.247337 2.817334 2.187682 1.102315 2.117709 10 H 2.788958 2.168363 1.097432 2.153038 2.782325 11 H 2.788958 2.168363 1.097432 2.153038 2.782325 12 H 2.162732 1.099555 2.163721 2.783303 4.200470 13 H 2.162732 1.099555 2.163721 2.783303 4.200470 14 H 1.095851 2.184543 3.509085 4.733923 6.037505 15 H 1.096753 2.182251 2.822198 4.246640 5.276497 16 H 1.096753 2.182251 2.822198 4.246640 5.276497 6 7 8 9 10 6 H 0.000000 7 O 2.019203 0.000000 8 H 2.498986 3.110016 0.000000 9 H 2.498986 3.110016 1.743881 0.000000 10 H 3.820059 2.793987 2.539682 3.082227 0.000000 11 H 3.820059 2.793987 3.082227 2.539682 1.749054 12 H 4.925262 4.807410 3.129491 2.594441 3.073259 13 H 4.925262 4.807410 2.594441 3.129491 2.524529 14 H 6.942379 6.327438 4.927401 4.927401 3.796542 15 H 6.288777 5.314216 4.806024 4.473565 3.147179 16 H 6.288777 5.314216 4.473565 4.806024 2.609694 11 12 13 14 15 11 H 0.000000 12 H 2.524529 0.000000 13 H 3.073259 1.756192 0.000000 14 H 3.796542 2.503892 2.503892 0.000000 15 H 2.609694 2.528862 3.082532 1.770917 0.000000 16 H 3.147179 3.082532 2.528862 1.770917 1.769090 16 16 H 0.000000 Stoichiometry C5H10O Framework group CS[SG(C5H2O),X(H8)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858831 2.756584 -0.000000 2 6 0 1.227404 1.269533 0.000000 3 6 0 -0.000000 0.350114 -0.000000 4 6 0 0.363066 -1.135361 0.000000 5 6 0 -0.825460 -2.069270 0.000000 6 1 0 -0.566508 -3.153509 0.000000 7 8 0 -1.984308 -1.715793 -0.000000 8 1 0 0.984056 -1.398402 0.871941 9 1 0 0.984056 -1.398402 -0.871941 10 1 0 -0.627339 0.564602 0.874527 11 1 0 -0.627339 0.564602 -0.874527 12 1 0 1.850666 1.047017 -0.878096 13 1 0 1.850666 1.047017 0.878096 14 1 0 1.753175 3.389861 0.000000 15 1 0 0.264993 3.016977 -0.884545 16 1 0 0.264993 3.016977 0.884545 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3257150 1.4518822 1.3139745 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 78 symmetry adapted basis functions of A' symmetry. There are 32 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 230.1636784191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 12 SFac= 1.78D+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= 3.08D-03 NBF= 78 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 78 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/513617/Gau-31059.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000000 0.000000 -0.001438 Ang= -0.16 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=29874755. 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) = -271.772732474 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048177 0.000000378 0.000015864 2 6 0.000040295 -0.000005533 0.000006191 3 6 0.000085205 -0.000049199 -0.000032279 4 6 -0.000051148 0.000004139 -0.000011348 5 6 -0.000030723 0.000016427 0.000010050 6 1 -0.000008711 -0.000005420 -0.000009343 7 8 0.000019764 0.000010025 0.000018449 8 1 -0.000011401 0.000028376 -0.000020440 9 1 -0.000024143 -0.000019835 0.000019408 10 1 -0.000013948 0.000022020 -0.000009456 11 1 -0.000021833 -0.000007813 0.000015202 12 1 -0.000016295 -0.000014416 0.000003504 13 1 -0.000009776 0.000010249 -0.000016883 14 1 0.000019861 0.000000280 0.000006690 15 1 -0.000015039 -0.000003832 0.000009628 16 1 -0.000010285 0.000014154 -0.000005238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085205 RMS 0.000023457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112387 RMS 0.000020626 Search for a local minimum. Step number 4 out of a maximum of 85 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= -4.12D-06 DEPred=-4.18D-06 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-02 DXNew= 8.4118D-01 3.2184D-02 Trust test= 9.87D-01 RLast= 1.07D-02 DXMaxT set to 5.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00273 0.00283 0.00309 0.00531 0.00531 Eigenvalues --- 0.03386 0.03426 0.03750 0.04384 0.04774 Eigenvalues --- 0.04933 0.05425 0.05490 0.08272 0.08401 Eigenvalues --- 0.08723 0.12236 0.12263 0.13066 0.15707 Eigenvalues --- 0.16000 0.16040 0.16284 0.21005 0.21882 Eigenvalues --- 0.21915 0.23920 0.27238 0.28788 0.29261 Eigenvalues --- 0.30596 0.31770 0.31923 0.31930 0.31937 Eigenvalues --- 0.31972 0.32023 0.32155 0.32333 0.32344 Eigenvalues --- 0.32957 1.00602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.49357147D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93559 0.07306 -0.00865 Iteration 1 RMS(Cart)= 0.00020277 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.25D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89515 -0.00003 -0.00003 -0.00006 -0.00010 2.89505 R2 2.07086 -0.00002 -0.00004 -0.00001 -0.00005 2.07081 R3 2.07256 0.00001 -0.00001 0.00005 0.00004 2.07260 R4 2.07256 0.00001 -0.00001 0.00005 0.00004 2.07260 R5 2.89804 -0.00005 0.00002 -0.00019 -0.00016 2.89787 R6 2.07786 0.00001 -0.00003 0.00008 0.00005 2.07790 R7 2.07786 0.00001 -0.00003 0.00008 0.00005 2.07790 R8 2.88977 -0.00011 0.00006 -0.00044 -0.00038 2.88939 R9 2.07385 0.00002 -0.00005 0.00012 0.00007 2.07392 R10 2.07385 0.00002 -0.00005 0.00012 0.00007 2.07392 R11 2.85642 0.00001 0.00005 -0.00004 0.00001 2.85643 R12 2.08307 0.00002 -0.00007 0.00013 0.00007 2.08314 R13 2.08307 0.00002 -0.00007 0.00013 0.00007 2.08314 R14 2.10654 -0.00001 -0.00003 0.00002 -0.00001 2.10653 R15 2.28951 0.00002 0.00001 -0.00000 0.00001 2.28953 A1 1.94397 -0.00003 -0.00005 -0.00012 -0.00017 1.94380 A2 1.93982 0.00002 0.00003 0.00008 0.00011 1.93993 A3 1.93982 0.00002 0.00003 0.00008 0.00011 1.93993 A4 1.88040 0.00000 -0.00001 -0.00003 -0.00004 1.88036 A5 1.88040 0.00000 -0.00001 -0.00003 -0.00004 1.88036 A6 1.87646 -0.00001 0.00000 0.00003 0.00004 1.87650 A7 1.97075 -0.00005 -0.00008 -0.00017 -0.00024 1.97050 A8 1.91006 0.00001 0.00002 -0.00008 -0.00006 1.91000 A9 1.91006 0.00001 0.00002 -0.00008 -0.00006 1.91000 A10 1.90958 0.00002 0.00002 0.00012 0.00014 1.90972 A11 1.90958 0.00002 0.00002 0.00012 0.00014 1.90972 A12 1.84991 -0.00000 0.00002 0.00010 0.00012 1.85002 A13 1.97399 -0.00002 -0.00013 0.00007 -0.00005 1.97394 A14 1.91808 -0.00001 0.00001 -0.00012 -0.00011 1.91797 A15 1.91808 -0.00001 0.00001 -0.00012 -0.00011 1.91797 A16 1.90242 0.00001 0.00003 0.00010 0.00012 1.90254 A17 1.90242 0.00001 0.00003 0.00010 0.00012 1.90254 A18 1.84424 -0.00000 0.00006 -0.00003 0.00003 1.84427 A19 1.99709 0.00000 -0.00013 0.00012 -0.00000 1.99709 A20 1.94503 -0.00002 -0.00008 -0.00008 -0.00015 1.94487 A21 1.94503 -0.00002 -0.00008 -0.00008 -0.00015 1.94487 A22 1.87080 0.00001 0.00010 -0.00004 0.00005 1.87086 A23 1.87080 0.00001 0.00010 -0.00004 0.00005 1.87086 A24 1.82491 0.00002 0.00013 0.00011 0.00024 1.82515 A25 2.00236 -0.00004 0.00003 -0.00020 -0.00018 2.00218 A26 2.17953 0.00004 0.00001 0.00017 0.00018 2.17971 A27 2.10130 -0.00001 -0.00004 0.00003 -0.00001 2.10129 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.01006 -0.00000 -0.00002 -0.00001 -0.00003 -1.01009 D3 1.01006 0.00000 0.00002 0.00001 0.00003 1.01009 D4 -1.04461 -0.00001 -0.00002 -0.00007 -0.00010 -1.04470 D5 1.08693 -0.00001 -0.00004 -0.00009 -0.00013 1.08680 D6 3.10704 -0.00000 -0.00000 -0.00006 -0.00006 3.10698 D7 1.04461 0.00001 0.00002 0.00007 0.00010 1.04470 D8 -3.10704 0.00000 0.00000 0.00006 0.00006 -3.10698 D9 -1.08693 0.00001 0.00004 0.00009 0.00013 -1.08680 D10 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D11 -1.01122 0.00000 -0.00005 0.00009 0.00004 -1.01117 D12 1.01122 -0.00000 0.00005 -0.00009 -0.00004 1.01117 D13 1.00979 0.00001 0.00002 0.00013 0.00015 1.00994 D14 3.14017 0.00001 -0.00003 0.00022 0.00019 3.14036 D15 -1.12059 0.00001 0.00006 0.00004 0.00010 -1.12048 D16 -1.00979 -0.00001 -0.00002 -0.00013 -0.00015 -1.00994 D17 1.12059 -0.00001 -0.00006 -0.00004 -0.00010 1.12048 D18 -3.14017 -0.00001 0.00003 -0.00022 -0.00019 -3.14036 D19 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D20 1.01565 0.00000 0.00003 0.00002 0.00005 1.01570 D21 -1.01565 -0.00000 -0.00003 -0.00002 -0.00005 -1.01570 D22 1.00247 0.00001 0.00005 0.00003 0.00009 1.00256 D23 -1.12347 0.00001 0.00008 0.00006 0.00014 -1.12333 D24 3.12841 0.00001 0.00002 0.00001 0.00003 3.12845 D25 -1.00247 -0.00001 -0.00005 -0.00003 -0.00009 -1.00256 D26 -3.12841 -0.00001 -0.00002 -0.00001 -0.00003 -3.12845 D27 1.12347 -0.00001 -0.00008 -0.00006 -0.00014 1.12333 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D30 -0.97551 -0.00001 -0.00012 -0.00004 -0.00016 -0.97568 D31 2.16608 -0.00001 -0.00012 -0.00004 -0.00016 2.16592 D32 0.97551 0.00001 0.00012 0.00004 0.00016 0.97568 D33 -2.16608 0.00001 0.00012 0.00004 0.00016 -2.16592 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000612 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-7.465649D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.532 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0959 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0968 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0968 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5336 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0996 -DE/DX = 0.0 ! ! R7 R(2,13) 1.0996 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5292 -DE/DX = -0.0001 ! ! R9 R(3,10) 1.0974 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0974 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5115 -DE/DX = 0.0 ! ! R12 R(4,8) 1.1023 -DE/DX = 0.0 ! ! R13 R(4,9) 1.1023 -DE/DX = 0.0 ! ! R14 R(5,6) 1.1147 -DE/DX = 0.0 ! ! R15 R(5,7) 1.2116 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.3814 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.1437 -DE/DX = 0.0 ! ! A3 A(2,1,16) 111.1437 -DE/DX = 0.0 ! ! A4 A(14,1,15) 107.7392 -DE/DX = 0.0 ! ! A5 A(14,1,16) 107.7392 -DE/DX = 0.0 ! ! A6 A(15,1,16) 107.5131 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.9154 -DE/DX = -0.0001 ! ! A8 A(1,2,12) 109.4383 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.4383 -DE/DX = 0.0 ! ! A10 A(3,2,12) 109.4109 -DE/DX = 0.0 ! ! A11 A(3,2,13) 109.4109 -DE/DX = 0.0 ! ! A12 A(12,2,13) 105.9918 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.1015 -DE/DX = 0.0 ! ! A14 A(2,3,10) 109.8978 -DE/DX = 0.0 ! ! A15 A(2,3,11) 109.8978 -DE/DX = 0.0 ! ! A16 A(4,3,10) 109.0006 -DE/DX = 0.0 ! ! A17 A(4,3,11) 109.0006 -DE/DX = 0.0 ! ! A18 A(10,3,11) 105.6673 -DE/DX = 0.0 ! ! A19 A(3,4,5) 114.4248 -DE/DX = 0.0 ! ! A20 A(3,4,8) 111.4417 -DE/DX = 0.0 ! ! A21 A(3,4,9) 111.4417 -DE/DX = 0.0 ! ! A22 A(5,4,8) 107.189 -DE/DX = 0.0 ! ! A23 A(5,4,9) 107.189 -DE/DX = 0.0 ! ! A24 A(8,4,9) 104.5597 -DE/DX = 0.0 ! ! A25 A(4,5,6) 114.7267 -DE/DX = 0.0 ! ! A26 A(4,5,7) 124.8778 -DE/DX = 0.0 ! ! A27 A(6,5,7) 120.3955 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(14,1,2,12) -57.8721 -DE/DX = 0.0 ! ! D3 D(14,1,2,13) 57.8721 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) -59.8515 -DE/DX = 0.0 ! ! D5 D(15,1,2,12) 62.2763 -DE/DX = 0.0 ! ! D6 D(15,1,2,13) 178.0206 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 59.8515 -DE/DX = 0.0 ! ! D8 D(16,1,2,12) -178.0206 -DE/DX = 0.0 ! ! D9 D(16,1,2,13) -62.2763 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,10) -57.9384 -DE/DX = 0.0 ! ! D12 D(1,2,3,11) 57.9384 -DE/DX = 0.0 ! ! D13 D(12,2,3,4) 57.8567 -DE/DX = 0.0 ! ! D14 D(12,2,3,10) 179.9183 -DE/DX = 0.0 ! ! D15 D(12,2,3,11) -64.2048 -DE/DX = 0.0 ! ! D16 D(13,2,3,4) -57.8567 -DE/DX = 0.0 ! ! D17 D(13,2,3,10) 64.2048 -DE/DX = 0.0 ! ! D18 D(13,2,3,11) -179.9183 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) 58.1926 -DE/DX = 0.0 ! ! D21 D(2,3,4,9) -58.1926 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 57.4375 -DE/DX = 0.0 ! ! D23 D(10,3,4,8) -64.3699 -DE/DX = 0.0 ! ! D24 D(10,3,4,9) 179.2449 -DE/DX = 0.0 ! ! D25 D(11,3,4,5) -57.4375 -DE/DX = 0.0 ! ! D26 D(11,3,4,8) -179.2449 -DE/DX = 0.0 ! ! D27 D(11,3,4,9) 64.3699 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,7) 0.0 -DE/DX = 0.0 ! ! D30 D(8,4,5,6) -55.8929 -DE/DX = 0.0 ! ! D31 D(8,4,5,7) 124.1071 -DE/DX = 0.0 ! ! D32 D(9,4,5,6) 55.8929 -DE/DX = 0.0 ! ! D33 D(9,4,5,7) -124.1071 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012388 -0.000870 -0.005015 2 6 0 1.404225 -0.546344 -0.211980 3 6 0 2.414445 0.018313 0.794237 4 6 0 3.830028 -0.523411 0.591478 5 6 0 4.850795 0.014061 1.568178 6 1 0 5.884579 -0.377592 1.424899 7 8 0 4.612958 0.807619 2.452243 8 1 0 4.203358 -0.305788 -0.422605 9 1 0 3.855241 -1.622914 0.666026 10 1 0 2.437700 1.113352 0.725645 11 1 0 2.088550 -0.207680 1.817504 12 1 0 1.388465 -1.643263 -0.137548 13 1 0 1.739040 -0.316839 -1.233864 14 1 0 -0.712724 -0.420120 -0.736212 15 1 0 -0.388157 -0.245405 0.995919 16 1 0 -0.035007 1.090760 -0.108448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532048 0.000000 3 C 2.555130 1.533575 0.000000 4 C 3.923394 2.555502 1.529200 0.000000 5 C 5.111332 3.919421 2.556327 1.511550 0.000000 6 H 6.079539 4.772989 3.549128 2.221944 1.114733 7 O 5.299585 4.384890 2.864516 2.418071 1.211558 8 H 4.247337 2.817334 2.187682 1.102315 2.117709 9 H 4.247337 2.817334 2.187682 1.102315 2.117709 10 H 2.788958 2.168363 1.097432 2.153038 2.782325 11 H 2.788958 2.168363 1.097432 2.153038 2.782325 12 H 2.162732 1.099555 2.163721 2.783303 4.200470 13 H 2.162732 1.099555 2.163721 2.783303 4.200470 14 H 1.095851 2.184543 3.509085 4.733923 6.037505 15 H 1.096753 2.182251 2.822198 4.246640 5.276497 16 H 1.096753 2.182251 2.822198 4.246640 5.276497 6 7 8 9 10 6 H 0.000000 7 O 2.019203 0.000000 8 H 2.498986 3.110016 0.000000 9 H 2.498986 3.110016 1.743881 0.000000 10 H 3.820059 2.793987 2.539682 3.082227 0.000000 11 H 3.820059 2.793987 3.082227 2.539682 1.749054 12 H 4.925262 4.807410 3.129491 2.594441 3.073259 13 H 4.925262 4.807410 2.594441 3.129491 2.524529 14 H 6.942379 6.327438 4.927401 4.927401 3.796542 15 H 6.288777 5.314216 4.806024 4.473565 3.147179 16 H 6.288777 5.314216 4.473565 4.806024 2.609694 11 12 13 14 15 11 H 0.000000 12 H 2.524529 0.000000 13 H 3.073259 1.756192 0.000000 14 H 3.796542 2.503892 2.503892 0.000000 15 H 2.609694 2.528862 3.082532 1.770917 0.000000 16 H 3.147179 3.082532 2.528862 1.770917 1.769090 16 16 H 0.000000 Stoichiometry C5H10O Framework group CS[SG(C5H2O),X(H8)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858831 2.756584 0.000000 2 6 0 1.227404 1.269533 -0.000000 3 6 0 -0.000000 0.350114 0.000000 4 6 0 0.363066 -1.135361 -0.000000 5 6 0 -0.825460 -2.069270 -0.000000 6 1 0 -0.566508 -3.153509 -0.000000 7 8 0 -1.984308 -1.715793 0.000000 8 1 0 0.984056 -1.398402 0.871941 9 1 0 0.984056 -1.398402 -0.871941 10 1 0 -0.627339 0.564602 0.874527 11 1 0 -0.627339 0.564602 -0.874527 12 1 0 1.850666 1.047017 -0.878096 13 1 0 1.850666 1.047017 0.878096 14 1 0 1.753175 3.389861 0.000000 15 1 0 0.264993 3.016977 -0.884545 16 1 0 0.264993 3.016977 0.884545 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3257150 1.4518822 1.3139745 ********************************************************************** 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 -- -19.14907 -10.27708 -10.19911 -10.18510 -10.18437 Alpha occ. eigenvalues -- -10.17520 -1.04441 -0.80485 -0.74783 -0.66467 Alpha occ. eigenvalues -- -0.59138 -0.55632 -0.48058 -0.47654 -0.43659 Alpha occ. eigenvalues -- -0.43413 -0.42004 -0.38028 -0.37775 -0.35126 Alpha occ. eigenvalues -- -0.34085 -0.33502 -0.32883 -0.25202 Alpha virt. eigenvalues -- -0.01848 0.08705 0.10928 0.12445 0.13084 Alpha virt. eigenvalues -- 0.14802 0.16969 0.17219 0.18010 0.19078 Alpha virt. eigenvalues -- 0.20017 0.21871 0.22642 0.25288 0.30942 Alpha virt. eigenvalues -- 0.32254 0.50729 0.51558 0.53178 0.54175 Alpha virt. eigenvalues -- 0.54707 0.58192 0.61421 0.64678 0.67890 Alpha virt. eigenvalues -- 0.68973 0.70445 0.71354 0.76572 0.80665 Alpha virt. eigenvalues -- 0.81613 0.84693 0.84973 0.88418 0.88507 Alpha virt. eigenvalues -- 0.89905 0.91014 0.92541 0.94591 0.95424 Alpha virt. eigenvalues -- 0.97805 0.98370 1.03529 1.06976 1.07624 Alpha virt. eigenvalues -- 1.11757 1.36780 1.37192 1.43870 1.48657 Alpha virt. eigenvalues -- 1.52700 1.53688 1.63438 1.69110 1.71598 Alpha virt. eigenvalues -- 1.78542 1.82695 1.83335 1.89729 1.92043 Alpha virt. eigenvalues -- 1.92576 1.96142 1.99830 2.01450 2.07647 Alpha virt. eigenvalues -- 2.13268 2.17541 2.25103 2.27626 2.30602 Alpha virt. eigenvalues -- 2.38626 2.40171 2.42045 2.49812 2.57716 Alpha virt. eigenvalues -- 2.59311 2.67374 2.78437 2.89042 2.96668 Alpha virt. eigenvalues -- 3.84941 4.08180 4.17253 4.29033 4.39802 Alpha virt. eigenvalues -- 4.54422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.058387 0.376784 -0.044416 0.003448 -0.000092 0.000002 2 C 0.376784 4.966767 0.371902 -0.035844 0.004123 -0.000024 3 C -0.044416 0.371902 4.969183 0.337232 -0.026834 0.006165 4 C 0.003448 -0.035844 0.337232 5.385761 0.270944 -0.123231 5 C -0.000092 0.004123 -0.026834 0.270944 4.624354 0.346854 6 H 0.000002 -0.000024 0.006165 -0.123231 0.346854 0.716998 7 O 0.000002 0.000481 0.010759 -0.090661 0.580137 -0.057112 8 H 0.000016 -0.002866 -0.032312 0.347210 -0.023862 0.003633 9 H 0.000016 -0.002866 -0.032312 0.347210 -0.023862 0.003633 10 H -0.002498 -0.039822 0.381908 -0.041685 -0.002329 0.000202 11 H -0.002498 -0.039822 0.381908 -0.041685 -0.002329 0.000202 12 H -0.038132 0.374883 -0.039009 -0.004042 -0.000007 -0.000001 13 H -0.038132 0.374883 -0.039009 -0.004042 -0.000007 -0.000001 14 H 0.372153 -0.027434 0.004130 -0.000136 0.000001 -0.000000 15 H 0.378422 -0.034811 -0.004227 0.000051 -0.000000 -0.000000 16 H 0.378422 -0.034811 -0.004227 0.000051 -0.000000 -0.000000 7 8 9 10 11 12 1 C 0.000002 0.000016 0.000016 -0.002498 -0.002498 -0.038132 2 C 0.000481 -0.002866 -0.002866 -0.039822 -0.039822 0.374883 3 C 0.010759 -0.032312 -0.032312 0.381908 0.381908 -0.039009 4 C -0.090661 0.347210 0.347210 -0.041685 -0.041685 -0.004042 5 C 0.580137 -0.023862 -0.023862 -0.002329 -0.002329 -0.000007 6 H -0.057112 0.003633 0.003633 0.000202 0.000202 -0.000001 7 O 7.929523 0.001142 0.001142 0.003534 0.003534 -0.000003 8 H 0.001142 0.575300 -0.033504 -0.004500 0.005281 -0.000375 9 H 0.001142 -0.033504 0.575300 0.005281 -0.004500 0.004657 10 H 0.003534 -0.004500 0.005281 0.582632 -0.036113 0.005613 11 H 0.003534 0.005281 -0.004500 -0.036113 0.582632 -0.005153 12 H -0.000003 -0.000375 0.004657 0.005613 -0.005153 0.614082 13 H -0.000003 0.004657 -0.000375 -0.005153 0.005613 -0.040630 14 H 0.000000 0.000001 0.000001 -0.000034 -0.000034 -0.002760 15 H -0.000001 0.000006 0.000002 -0.000402 0.004571 -0.004491 16 H -0.000001 0.000002 0.000006 0.004571 -0.000402 0.005231 13 14 15 16 1 C -0.038132 0.372153 0.378422 0.378422 2 C 0.374883 -0.027434 -0.034811 -0.034811 3 C -0.039009 0.004130 -0.004227 -0.004227 4 C -0.004042 -0.000136 0.000051 0.000051 5 C -0.000007 0.000001 -0.000000 -0.000000 6 H -0.000001 -0.000000 -0.000000 -0.000000 7 O -0.000003 0.000000 -0.000001 -0.000001 8 H 0.004657 0.000001 0.000006 0.000002 9 H -0.000375 0.000001 0.000002 0.000006 10 H -0.005153 -0.000034 -0.000402 0.004571 11 H 0.005613 -0.000034 0.004571 -0.000402 12 H -0.040630 -0.002760 -0.004491 0.005231 13 H 0.614082 -0.002760 0.005231 -0.004491 14 H -0.002760 0.575476 -0.030929 -0.030929 15 H 0.005231 -0.030929 0.573671 -0.032218 16 H -0.004491 -0.030929 -0.032218 0.573671 Mulliken charges: 1 1 C -0.441883 2 C -0.251522 3 C -0.240842 4 C -0.350581 5 C 0.252908 6 H 0.102680 7 O -0.382473 8 H 0.160170 9 H 0.160170 10 H 0.148795 11 H 0.148795 12 H 0.130137 13 H 0.130137 14 H 0.143253 15 H 0.145127 16 H 0.145127 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008375 2 C 0.008753 3 C 0.056749 4 C -0.030241 5 C 0.355588 7 O -0.382473 Electronic spatial extent (au): = 903.7021 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5393 Y= -0.0846 Z= 0.0000 Tot= 2.5407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4209 YY= -36.7357 ZZ= -36.9841 XY= -3.9715 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0407 YY= 2.6446 ZZ= 2.3961 XY= -3.9715 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.7845 YYY= -14.2081 ZZZ= 0.0000 XYY= 3.6424 XXY= 8.5944 XXZ= 0.0000 XZZ= -2.9283 YZZ= -3.0980 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -347.6745 YYYY= -790.6532 ZZZZ= -62.8143 XXXY= -179.4160 XXXZ= 0.0000 YYYX= -162.4540 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -202.3271 XXZZ= -61.1747 YYZZ= -141.3451 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -53.1012 N-N= 2.301636784191D+02 E-N=-1.091703614393D+03 KE= 2.691495198590D+02 Symmetry A' KE= 2.575995696856D+02 Symmetry A" KE= 1.154995017336D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C5H10O1\BESSELMAN\06-Aug-20 20\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H10O pentanal\\0 ,1\C,-0.0123882366,-0.0008704245,-0.0050145731\C,1.4042254204,-0.54634 36244,-0.2119799628\C,2.4144447912,0.0183126242,0.7942365077\C,3.83002 84266,-0.5234111445,0.5914781492\C,4.8507951832,0.0140610978,1.5681777 021\H,5.8845794402,-0.3775917103,1.42489893\O,4.6129578932,0.807619373 4,2.4522430123\H,4.2033578142,-0.3057882844,-0.4226047204\H,3.85524050 83,-1.6229135857,0.6660257179\H,2.4376995524,1.113352019,0.7256446807\ H,2.0885496913,-0.2076800243,1.8175041195\H,1.3884654876,-1.6432629645 ,-0.13754832\H,1.739040374,-0.3168392418,-1.2338640898\H,-0.7127240583 ,-0.4201201979,-0.7362117503\H,-0.3881570482,-0.245405158,0.995919346\ H,-0.0350073711,1.0907604591,-0.1084482946\\Version=ES64L-G16RevC.01\S tate=1-A'\HF=-271.7727325\RMSD=2.768e-09\RMSF=2.346e-05\Dipole=-0.0597 604,-0.6262463,-0.7768003\Quadrupole=1.3782706,0.4465081,-1.8247787,-2 .0817769,-2.6476569,-2.2808545\PG=CS [SG(C5H2O1),X(H8)]\\@ The archive entry for this job was punched. In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 0 hours 3 minutes 43.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 19.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 6 08:02:08 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-13362/513617/Gau-31059.chk" --------------- C5H10O pentanal --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0123882366,-0.0008704245,-0.0050145731 C,0,1.4042254204,-0.5463436244,-0.2119799628 C,0,2.4144447912,0.0183126242,0.7942365077 C,0,3.8300284266,-0.5234111445,0.5914781492 C,0,4.8507951832,0.0140610978,1.5681777021 H,0,5.8845794402,-0.3775917103,1.42489893 O,0,4.6129578932,0.8076193734,2.4522430123 H,0,4.2033578142,-0.3057882844,-0.4226047204 H,0,3.8552405083,-1.6229135857,0.6660257179 H,0,2.4376995524,1.113352019,0.7256446807 H,0,2.0885496913,-0.2076800243,1.8175041195 H,0,1.3884654876,-1.6432629645,-0.13754832 H,0,1.739040374,-0.3168392418,-1.2338640898 H,0,-0.7127240583,-0.4201201979,-0.7362117503 H,0,-0.3881570482,-0.245405158,0.995919346 H,0,-0.0350073711,1.0907604591,-0.1084482946 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.532 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.0959 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0968 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0968 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5336 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0996 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.0996 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5292 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.0974 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0974 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5115 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.1023 calculate D2E/DX2 analytically ! ! R13 R(4,9) 1.1023 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.1147 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.2116 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 111.3814 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 111.1437 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 111.1437 calculate D2E/DX2 analytically ! ! A4 A(14,1,15) 107.7392 calculate D2E/DX2 analytically ! ! A5 A(14,1,16) 107.7392 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 107.5131 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.9154 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 109.4383 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 109.4383 calculate D2E/DX2 analytically ! ! A10 A(3,2,12) 109.4109 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 109.4109 calculate D2E/DX2 analytically ! ! A12 A(12,2,13) 105.9918 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.1015 calculate D2E/DX2 analytically ! ! A14 A(2,3,10) 109.8978 calculate D2E/DX2 analytically ! ! A15 A(2,3,11) 109.8978 calculate D2E/DX2 analytically ! ! A16 A(4,3,10) 109.0006 calculate D2E/DX2 analytically ! ! A17 A(4,3,11) 109.0006 calculate D2E/DX2 analytically ! ! A18 A(10,3,11) 105.6673 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 114.4248 calculate D2E/DX2 analytically ! ! A20 A(3,4,8) 111.4417 calculate D2E/DX2 analytically ! ! A21 A(3,4,9) 111.4417 calculate D2E/DX2 analytically ! ! A22 A(5,4,8) 107.189 calculate D2E/DX2 analytically ! ! A23 A(5,4,9) 107.189 calculate D2E/DX2 analytically ! ! A24 A(8,4,9) 104.5597 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 114.7267 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 124.8778 calculate D2E/DX2 analytically ! ! A27 A(6,5,7) 120.3955 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,12) -57.8721 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,13) 57.8721 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,3) -59.8515 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,12) 62.2763 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,13) 178.0206 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) 59.8515 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,12) -178.0206 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,13) -62.2763 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,10) -57.9384 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,11) 57.9384 calculate D2E/DX2 analytically ! ! D13 D(12,2,3,4) 57.8567 calculate D2E/DX2 analytically ! ! D14 D(12,2,3,10) 179.9183 calculate D2E/DX2 analytically ! ! D15 D(12,2,3,11) -64.2048 calculate D2E/DX2 analytically ! ! D16 D(13,2,3,4) -57.8567 calculate D2E/DX2 analytically ! ! D17 D(13,2,3,10) 64.2048 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,11) -179.9183 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) 58.1926 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,9) -58.1926 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) 57.4375 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,8) -64.3699 calculate D2E/DX2 analytically ! ! D24 D(10,3,4,9) 179.2449 calculate D2E/DX2 analytically ! ! D25 D(11,3,4,5) -57.4375 calculate D2E/DX2 analytically ! ! D26 D(11,3,4,8) -179.2449 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,9) 64.3699 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,7) 0.0 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,6) -55.8929 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,7) 124.1071 calculate D2E/DX2 analytically ! ! D32 D(9,4,5,6) 55.8929 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,7) -124.1071 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 -0.012388 -0.000870 -0.005015 2 6 0 1.404225 -0.546344 -0.211980 3 6 0 2.414445 0.018313 0.794237 4 6 0 3.830028 -0.523411 0.591478 5 6 0 4.850795 0.014061 1.568178 6 1 0 5.884579 -0.377592 1.424899 7 8 0 4.612958 0.807619 2.452243 8 1 0 4.203358 -0.305788 -0.422605 9 1 0 3.855241 -1.622914 0.666026 10 1 0 2.437700 1.113352 0.725645 11 1 0 2.088550 -0.207680 1.817504 12 1 0 1.388465 -1.643263 -0.137548 13 1 0 1.739040 -0.316839 -1.233864 14 1 0 -0.712724 -0.420120 -0.736212 15 1 0 -0.388157 -0.245405 0.995919 16 1 0 -0.035007 1.090760 -0.108448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532048 0.000000 3 C 2.555130 1.533575 0.000000 4 C 3.923394 2.555502 1.529200 0.000000 5 C 5.111332 3.919421 2.556327 1.511550 0.000000 6 H 6.079539 4.772989 3.549128 2.221944 1.114733 7 O 5.299585 4.384890 2.864516 2.418071 1.211558 8 H 4.247337 2.817334 2.187682 1.102315 2.117709 9 H 4.247337 2.817334 2.187682 1.102315 2.117709 10 H 2.788958 2.168363 1.097432 2.153038 2.782325 11 H 2.788958 2.168363 1.097432 2.153038 2.782325 12 H 2.162732 1.099555 2.163721 2.783303 4.200470 13 H 2.162732 1.099555 2.163721 2.783303 4.200470 14 H 1.095851 2.184543 3.509085 4.733923 6.037505 15 H 1.096753 2.182251 2.822198 4.246640 5.276497 16 H 1.096753 2.182251 2.822198 4.246640 5.276497 6 7 8 9 10 6 H 0.000000 7 O 2.019203 0.000000 8 H 2.498986 3.110016 0.000000 9 H 2.498986 3.110016 1.743881 0.000000 10 H 3.820059 2.793987 2.539682 3.082227 0.000000 11 H 3.820059 2.793987 3.082227 2.539682 1.749054 12 H 4.925262 4.807410 3.129491 2.594441 3.073259 13 H 4.925262 4.807410 2.594441 3.129491 2.524529 14 H 6.942379 6.327438 4.927401 4.927401 3.796542 15 H 6.288777 5.314216 4.806024 4.473565 3.147179 16 H 6.288777 5.314216 4.473565 4.806024 2.609694 11 12 13 14 15 11 H 0.000000 12 H 2.524529 0.000000 13 H 3.073259 1.756192 0.000000 14 H 3.796542 2.503892 2.503892 0.000000 15 H 2.609694 2.528862 3.082532 1.770917 0.000000 16 H 3.147179 3.082532 2.528862 1.770917 1.769090 16 16 H 0.000000 Stoichiometry C5H10O Framework group CS[SG(C5H2O),X(H8)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858831 2.756584 0.000000 2 6 0 1.227404 1.269533 -0.000000 3 6 0 0.000000 0.350114 0.000000 4 6 0 0.363066 -1.135361 -0.000000 5 6 0 -0.825460 -2.069270 -0.000000 6 1 0 -0.566508 -3.153509 -0.000000 7 8 0 -1.984308 -1.715793 0.000000 8 1 0 0.984056 -1.398402 0.871941 9 1 0 0.984056 -1.398402 -0.871941 10 1 0 -0.627339 0.564602 0.874527 11 1 0 -0.627339 0.564602 -0.874527 12 1 0 1.850666 1.047017 -0.878096 13 1 0 1.850666 1.047017 0.878096 14 1 0 1.753175 3.389861 0.000000 15 1 0 0.264993 3.016977 -0.884545 16 1 0 0.264993 3.016977 0.884545 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3257150 1.4518822 1.3139745 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 78 symmetry adapted basis functions of A' symmetry. There are 32 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 230.1636784191 Hartrees. NAtoms= 16 NActive= 16 NUniq= 12 SFac= 1.78D+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= 3.08D-03 NBF= 78 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 78 32 Initial guess from the checkpoint file: "/scratch/webmo-13362/513617/Gau-31059.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=29874755. 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) = -271.772732474 A.U. after 1 cycles NFock= 1 Conv=0.11D-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 symmetry-blocked form, NReq=29849548. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 5.29D-15 2.56D-09 XBig12= 4.32D+01 3.16D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.29D-15 2.56D-09 XBig12= 9.81D+00 8.61D-01. 39 vectors produced by pass 2 Test12= 5.29D-15 2.56D-09 XBig12= 8.57D-02 4.97D-02. 39 vectors produced by pass 3 Test12= 5.29D-15 2.56D-09 XBig12= 5.23D-04 4.48D-03. 39 vectors produced by pass 4 Test12= 5.29D-15 2.56D-09 XBig12= 5.60D-07 1.27D-04. 22 vectors produced by pass 5 Test12= 5.29D-15 2.56D-09 XBig12= 4.22D-10 2.71D-06. 3 vectors produced by pass 6 Test12= 5.29D-15 2.56D-09 XBig12= 2.33D-13 5.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 220 with 39 vectors. Isotropic polarizability for W= 0.000000 55.38 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 -- -19.14907 -10.27708 -10.19911 -10.18510 -10.18437 Alpha occ. eigenvalues -- -10.17520 -1.04441 -0.80485 -0.74783 -0.66467 Alpha occ. eigenvalues -- -0.59138 -0.55632 -0.48058 -0.47654 -0.43659 Alpha occ. eigenvalues -- -0.43413 -0.42004 -0.38028 -0.37775 -0.35126 Alpha occ. eigenvalues -- -0.34085 -0.33502 -0.32883 -0.25202 Alpha virt. eigenvalues -- -0.01848 0.08705 0.10928 0.12445 0.13084 Alpha virt. eigenvalues -- 0.14802 0.16969 0.17219 0.18010 0.19078 Alpha virt. eigenvalues -- 0.20017 0.21871 0.22642 0.25288 0.30942 Alpha virt. eigenvalues -- 0.32254 0.50729 0.51558 0.53178 0.54175 Alpha virt. eigenvalues -- 0.54707 0.58192 0.61421 0.64678 0.67890 Alpha virt. eigenvalues -- 0.68973 0.70445 0.71354 0.76572 0.80665 Alpha virt. eigenvalues -- 0.81613 0.84693 0.84973 0.88418 0.88507 Alpha virt. eigenvalues -- 0.89905 0.91014 0.92541 0.94591 0.95424 Alpha virt. eigenvalues -- 0.97805 0.98370 1.03529 1.06976 1.07624 Alpha virt. eigenvalues -- 1.11757 1.36780 1.37192 1.43870 1.48657 Alpha virt. eigenvalues -- 1.52700 1.53688 1.63438 1.69110 1.71598 Alpha virt. eigenvalues -- 1.78542 1.82695 1.83335 1.89729 1.92043 Alpha virt. eigenvalues -- 1.92576 1.96142 1.99830 2.01450 2.07647 Alpha virt. eigenvalues -- 2.13268 2.17541 2.25103 2.27626 2.30602 Alpha virt. eigenvalues -- 2.38626 2.40171 2.42045 2.49812 2.57716 Alpha virt. eigenvalues -- 2.59311 2.67374 2.78437 2.89042 2.96668 Alpha virt. eigenvalues -- 3.84941 4.08180 4.17253 4.29033 4.39802 Alpha virt. eigenvalues -- 4.54422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.058387 0.376784 -0.044416 0.003448 -0.000092 0.000002 2 C 0.376784 4.966767 0.371902 -0.035844 0.004123 -0.000024 3 C -0.044416 0.371902 4.969183 0.337232 -0.026834 0.006165 4 C 0.003448 -0.035844 0.337232 5.385761 0.270944 -0.123231 5 C -0.000092 0.004123 -0.026834 0.270944 4.624355 0.346854 6 H 0.000002 -0.000024 0.006165 -0.123231 0.346854 0.716998 7 O 0.000002 0.000481 0.010759 -0.090661 0.580137 -0.057112 8 H 0.000016 -0.002866 -0.032312 0.347210 -0.023862 0.003633 9 H 0.000016 -0.002866 -0.032312 0.347210 -0.023862 0.003633 10 H -0.002498 -0.039822 0.381908 -0.041685 -0.002329 0.000202 11 H -0.002498 -0.039822 0.381908 -0.041685 -0.002329 0.000202 12 H -0.038132 0.374883 -0.039009 -0.004042 -0.000007 -0.000001 13 H -0.038132 0.374883 -0.039009 -0.004042 -0.000007 -0.000001 14 H 0.372153 -0.027434 0.004130 -0.000136 0.000001 -0.000000 15 H 0.378422 -0.034811 -0.004227 0.000051 -0.000000 -0.000000 16 H 0.378422 -0.034811 -0.004227 0.000051 -0.000000 -0.000000 7 8 9 10 11 12 1 C 0.000002 0.000016 0.000016 -0.002498 -0.002498 -0.038132 2 C 0.000481 -0.002866 -0.002866 -0.039822 -0.039822 0.374883 3 C 0.010759 -0.032312 -0.032312 0.381908 0.381908 -0.039009 4 C -0.090661 0.347210 0.347210 -0.041685 -0.041685 -0.004042 5 C 0.580137 -0.023862 -0.023862 -0.002329 -0.002329 -0.000007 6 H -0.057112 0.003633 0.003633 0.000202 0.000202 -0.000001 7 O 7.929523 0.001142 0.001142 0.003534 0.003534 -0.000003 8 H 0.001142 0.575300 -0.033504 -0.004500 0.005281 -0.000375 9 H 0.001142 -0.033504 0.575300 0.005281 -0.004500 0.004657 10 H 0.003534 -0.004500 0.005281 0.582632 -0.036113 0.005613 11 H 0.003534 0.005281 -0.004500 -0.036113 0.582632 -0.005153 12 H -0.000003 -0.000375 0.004657 0.005613 -0.005153 0.614082 13 H -0.000003 0.004657 -0.000375 -0.005153 0.005613 -0.040630 14 H 0.000000 0.000001 0.000001 -0.000034 -0.000034 -0.002760 15 H -0.000001 0.000006 0.000002 -0.000402 0.004571 -0.004491 16 H -0.000001 0.000002 0.000006 0.004571 -0.000402 0.005231 13 14 15 16 1 C -0.038132 0.372153 0.378422 0.378422 2 C 0.374883 -0.027434 -0.034811 -0.034811 3 C -0.039009 0.004130 -0.004227 -0.004227 4 C -0.004042 -0.000136 0.000051 0.000051 5 C -0.000007 0.000001 -0.000000 -0.000000 6 H -0.000001 -0.000000 -0.000000 -0.000000 7 O -0.000003 0.000000 -0.000001 -0.000001 8 H 0.004657 0.000001 0.000006 0.000002 9 H -0.000375 0.000001 0.000002 0.000006 10 H -0.005153 -0.000034 -0.000402 0.004571 11 H 0.005613 -0.000034 0.004571 -0.000402 12 H -0.040630 -0.002760 -0.004491 0.005231 13 H 0.614082 -0.002760 0.005231 -0.004491 14 H -0.002760 0.575476 -0.030929 -0.030929 15 H 0.005231 -0.030929 0.573671 -0.032218 16 H -0.004491 -0.030929 -0.032218 0.573671 Mulliken charges: 1 1 C -0.441883 2 C -0.251522 3 C -0.240842 4 C -0.350581 5 C 0.252908 6 H 0.102680 7 O -0.382473 8 H 0.160170 9 H 0.160170 10 H 0.148795 11 H 0.148795 12 H 0.130137 13 H 0.130137 14 H 0.143253 15 H 0.145127 16 H 0.145127 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008375 2 C 0.008753 3 C 0.056749 4 C -0.030241 5 C 0.355588 7 O -0.382473 APT charges: 1 1 C 0.086705 2 C 0.151079 3 C 0.095120 4 C -0.046113 5 C 0.739801 6 H -0.121045 7 O -0.598297 8 H -0.014841 9 H -0.014841 10 H -0.030690 11 H -0.030690 12 H -0.060290 13 H -0.060290 14 H -0.040465 15 H -0.027572 16 H -0.027572 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008904 2 C 0.030500 3 C 0.033740 4 C -0.075795 5 C 0.618757 7 O -0.598297 Electronic spatial extent (au): = 903.7021 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5393 Y= -0.0846 Z= -0.0000 Tot= 2.5407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4209 YY= -36.7357 ZZ= -36.9841 XY= -3.9715 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0407 YY= 2.6446 ZZ= 2.3961 XY= -3.9715 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.7844 YYY= -14.2081 ZZZ= -0.0000 XYY= 3.6424 XXY= 8.5944 XXZ= -0.0000 XZZ= -2.9283 YZZ= -3.0980 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -347.6745 YYYY= -790.6531 ZZZZ= -62.8143 XXXY= -179.4160 XXXZ= 0.0000 YYYX= -162.4540 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -202.3271 XXZZ= -61.1747 YYZZ= -141.3451 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -53.1012 N-N= 2.301636784191D+02 E-N=-1.091703615300D+03 KE= 2.691495200969D+02 Symmetry A' KE= 2.575995699121D+02 Symmetry A" KE= 1.154995018475D+01 Exact polarizability: 57.466 3.127 63.846 -0.000 0.000 44.817 Approx polarizability: 86.987 -3.797 72.812 0.000 -0.000 65.645 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.6837 -6.9678 -3.1070 -0.0009 0.0002 0.0003 Low frequencies --- 70.6320 110.6439 139.0150 Diagonal vibrational polarizability: 3.2539045 9.6410192 13.8089165 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 -- 70.6306 110.6437 139.0149 Red. masses -- 2.0176 2.2760 4.0720 Frc consts -- 0.0059 0.0164 0.0464 IR Inten -- 1.9254 0.9412 4.9708 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.17 -0.26 -0.09 0.00 2 6 -0.00 -0.00 0.14 0.00 0.00 0.12 0.04 -0.01 -0.00 3 6 0.00 -0.00 -0.16 0.00 -0.00 0.22 0.15 -0.14 0.00 4 6 0.00 -0.00 -0.11 0.00 -0.00 -0.03 0.12 -0.14 -0.00 5 6 -0.00 0.00 -0.03 -0.00 0.00 -0.15 -0.04 0.05 0.00 6 1 -0.00 -0.00 -0.14 -0.00 -0.00 -0.43 -0.26 -0.00 0.00 7 8 0.00 0.00 0.16 -0.00 0.00 0.03 0.04 0.30 -0.00 8 1 -0.00 0.04 -0.09 0.03 -0.15 -0.09 0.08 -0.20 0.01 9 1 0.00 -0.04 -0.09 -0.03 0.15 -0.09 0.08 -0.20 -0.01 10 1 -0.20 -0.02 -0.30 0.13 -0.09 0.33 0.13 -0.16 -0.01 11 1 0.20 0.02 -0.30 -0.13 0.09 0.33 0.13 -0.16 0.01 12 1 0.24 -0.02 0.32 0.03 -0.15 0.18 0.07 0.09 -0.00 13 1 -0.24 0.02 0.32 -0.03 0.15 0.18 0.07 0.09 0.00 14 1 -0.00 0.00 0.26 -0.00 0.00 -0.21 -0.40 0.12 0.00 15 1 0.28 -0.02 -0.19 0.08 -0.16 -0.28 -0.32 -0.22 0.00 16 1 -0.28 0.02 -0.19 -0.08 0.16 -0.28 -0.32 -0.22 -0.00 4 5 6 A" A" A' Frequencies -- 178.6486 248.8606 293.8963 Red. masses -- 1.6688 1.1174 4.0209 Frc consts -- 0.0314 0.0408 0.2046 IR Inten -- 0.7945 0.0002 4.3144 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 -0.00 0.02 -0.09 0.05 0.00 2 6 -0.00 0.00 0.05 -0.00 -0.00 -0.08 0.25 0.12 -0.00 3 6 -0.00 0.00 0.04 -0.00 0.00 0.04 0.25 0.07 -0.00 4 6 -0.00 0.00 -0.14 -0.00 0.00 0.03 -0.06 -0.01 -0.00 5 6 0.00 -0.00 0.16 0.00 0.00 -0.01 -0.12 -0.02 0.00 6 1 0.00 -0.00 0.59 0.00 0.00 -0.07 0.01 0.01 0.00 7 8 -0.00 -0.00 -0.09 0.00 -0.00 0.00 -0.18 -0.20 0.00 8 1 0.30 -0.04 -0.37 -0.03 -0.01 0.05 -0.10 -0.13 -0.01 9 1 -0.30 0.04 -0.37 0.03 0.01 0.05 -0.10 -0.13 0.01 10 1 0.08 -0.09 0.12 0.09 0.02 0.10 0.27 0.17 -0.01 11 1 -0.08 0.09 0.12 -0.09 -0.02 0.10 0.27 0.17 0.01 12 1 0.04 -0.03 0.08 -0.08 0.03 -0.15 0.27 0.22 -0.01 13 1 -0.04 0.03 0.08 0.08 -0.03 -0.15 0.27 0.22 0.01 14 1 0.00 -0.00 0.10 0.00 -0.00 0.59 -0.27 0.31 0.00 15 1 0.13 -0.01 -0.11 0.43 0.18 -0.22 -0.17 -0.11 0.00 16 1 -0.13 0.01 -0.11 -0.43 -0.18 -0.22 -0.17 -0.11 -0.00 7 8 9 A' A" A' Frequencies -- 395.1415 677.5821 691.7497 Red. masses -- 2.9714 1.1472 4.8398 Frc consts -- 0.2733 0.3103 1.3645 IR Inten -- 1.9938 2.7488 12.4638 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.25 0.00 0.00 0.00 -0.00 -0.01 -0.06 0.00 2 6 -0.10 0.15 -0.00 -0.00 -0.00 -0.01 -0.16 -0.04 -0.00 3 6 0.05 -0.13 -0.00 0.00 -0.00 0.02 0.11 -0.14 -0.00 4 6 0.06 -0.19 0.00 0.00 0.00 0.11 0.27 0.10 -0.00 5 6 -0.07 -0.11 -0.00 -0.00 0.00 0.03 -0.01 0.36 -0.00 6 1 -0.19 -0.14 0.00 0.00 0.00 -0.42 0.21 0.41 0.00 7 8 -0.03 0.01 -0.00 -0.00 -0.00 -0.02 -0.19 -0.13 0.00 8 1 0.03 -0.25 0.00 0.44 -0.11 -0.26 0.17 -0.06 0.02 9 1 0.03 -0.25 -0.00 -0.44 0.11 -0.26 0.17 -0.06 -0.02 10 1 -0.00 -0.23 -0.01 -0.23 0.18 -0.19 0.04 -0.33 -0.00 11 1 -0.00 -0.23 0.01 0.23 -0.18 -0.19 0.04 -0.33 0.00 12 1 -0.06 0.20 0.01 -0.06 -0.01 -0.05 -0.14 -0.03 0.01 13 1 -0.06 0.20 -0.01 0.06 0.01 -0.05 -0.14 -0.03 -0.01 14 1 0.25 0.01 0.00 0.00 -0.00 0.02 0.16 -0.29 -0.00 15 1 0.16 0.41 -0.01 0.01 0.01 -0.00 0.07 0.09 -0.01 16 1 0.16 0.41 0.01 -0.01 -0.01 -0.00 0.07 0.09 0.01 10 11 12 A" A" A' Frequencies -- 752.9404 862.6642 897.4385 Red. masses -- 1.1093 1.1902 2.6514 Frc consts -- 0.3705 0.5218 1.2581 IR Inten -- 2.0940 0.0238 13.6243 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.00 0.00 -0.05 0.05 -0.01 0.00 2 6 0.00 0.00 -0.07 0.00 -0.00 -0.04 0.03 0.02 0.00 3 6 -0.00 0.00 -0.04 -0.00 -0.00 0.09 -0.10 0.10 -0.00 4 6 -0.00 -0.00 0.04 0.00 -0.00 -0.02 0.28 0.03 -0.00 5 6 -0.00 -0.00 0.02 -0.00 0.00 -0.06 -0.11 -0.15 0.00 6 1 -0.00 -0.00 -0.20 -0.00 -0.00 0.39 -0.40 -0.22 -0.00 7 8 0.00 0.00 -0.01 -0.00 -0.00 0.02 -0.10 0.00 -0.00 8 1 0.12 0.06 -0.03 -0.11 -0.26 -0.01 0.35 0.31 0.03 9 1 -0.12 -0.06 -0.03 0.11 0.26 -0.01 0.35 0.31 -0.03 10 1 0.29 0.05 0.16 -0.28 0.12 -0.15 -0.10 0.02 0.02 11 1 -0.29 -0.05 0.16 0.28 -0.12 -0.15 -0.10 0.02 -0.02 12 1 0.42 -0.13 0.27 0.05 -0.27 0.07 -0.02 -0.10 -0.00 13 1 -0.42 0.13 0.27 -0.05 0.27 0.07 -0.02 -0.10 0.00 14 1 0.00 -0.00 0.10 -0.00 0.00 0.17 -0.14 0.25 -0.00 15 1 -0.10 0.23 0.12 -0.10 0.32 0.12 -0.06 -0.19 0.02 16 1 0.10 -0.23 0.12 0.10 -0.32 0.12 -0.06 -0.19 -0.02 13 14 15 A' A" A' Frequencies -- 924.8589 985.2427 1042.9710 Red. masses -- 1.9190 1.1923 2.6061 Frc consts -- 0.9671 0.6819 1.6702 IR Inten -- 0.5171 1.3442 2.5467 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.15 0.00 -0.00 -0.00 0.05 0.11 -0.16 -0.00 2 6 0.12 -0.05 0.00 -0.00 -0.00 -0.04 -0.05 0.23 0.00 3 6 -0.13 -0.10 -0.00 0.00 0.00 -0.02 -0.09 0.11 -0.00 4 6 -0.01 -0.02 0.00 0.00 -0.00 0.06 0.02 -0.14 0.00 5 6 0.03 0.10 0.00 0.00 -0.00 -0.09 0.03 0.08 -0.00 6 1 0.11 0.12 -0.00 -0.00 -0.00 0.39 0.08 0.08 -0.00 7 8 -0.00 -0.02 -0.00 -0.00 0.00 0.02 0.01 -0.02 0.00 8 1 -0.04 -0.07 0.01 0.03 -0.33 -0.07 -0.09 -0.43 -0.00 9 1 -0.04 -0.07 -0.01 -0.03 0.33 -0.07 -0.09 -0.43 0.00 10 1 -0.16 -0.21 0.00 0.15 0.30 0.01 -0.15 -0.03 -0.01 11 1 -0.16 -0.21 -0.00 -0.15 -0.30 0.01 -0.15 -0.03 0.01 12 1 0.05 -0.23 -0.00 0.19 0.24 0.04 -0.07 0.19 -0.00 13 1 0.05 -0.23 0.00 -0.19 -0.24 0.04 -0.07 0.19 0.00 14 1 -0.30 0.66 -0.00 0.00 -0.00 -0.14 -0.07 0.09 0.00 15 1 -0.14 -0.17 0.04 0.08 -0.25 -0.08 -0.01 -0.40 0.02 16 1 -0.14 -0.17 -0.04 -0.08 0.25 -0.08 -0.01 -0.40 -0.02 16 17 18 A' A' A" Frequencies -- 1075.2973 1143.3862 1169.7411 Red. masses -- 2.1463 2.4279 1.7561 Frc consts -- 1.4622 1.8701 1.4157 IR Inten -- 1.2689 10.7552 0.0070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 0.00 0.13 0.00 -0.00 0.00 -0.00 0.05 2 6 -0.09 -0.15 0.00 -0.19 0.05 0.00 -0.00 -0.00 -0.09 3 6 0.06 0.20 -0.00 0.21 -0.04 -0.00 0.00 0.00 0.10 4 6 0.06 -0.12 -0.00 -0.08 0.12 0.00 -0.00 -0.00 -0.14 5 6 0.01 0.03 0.00 -0.03 -0.08 0.00 0.00 0.00 0.16 6 1 0.01 0.03 -0.00 0.05 -0.06 -0.00 -0.00 -0.00 -0.51 7 8 0.01 -0.01 -0.00 0.02 0.02 -0.00 -0.00 -0.00 -0.03 8 1 -0.02 -0.36 -0.01 -0.06 0.12 -0.01 -0.33 -0.16 0.06 9 1 -0.02 -0.36 0.01 -0.06 0.12 0.01 0.33 0.16 0.06 10 1 0.12 0.31 0.01 0.13 -0.18 -0.02 -0.14 0.28 -0.08 11 1 0.12 0.31 -0.01 0.13 -0.18 0.02 0.14 -0.28 -0.08 12 1 -0.19 -0.39 -0.00 -0.25 -0.18 0.02 0.22 0.05 0.06 13 1 -0.19 -0.39 0.00 -0.25 -0.18 -0.02 -0.22 -0.05 0.06 14 1 -0.07 0.15 -0.00 -0.19 0.45 0.00 0.00 0.00 -0.10 15 1 -0.06 0.07 0.01 -0.13 -0.36 0.06 0.07 -0.17 -0.05 16 1 -0.06 0.07 -0.01 -0.13 -0.36 -0.06 -0.07 0.17 -0.05 19 20 21 A" A' A" Frequencies -- 1251.2063 1295.8305 1323.6552 Red. masses -- 1.4374 1.4019 1.1761 Frc consts -- 1.3258 1.3869 1.2141 IR Inten -- 0.0031 2.1212 0.0791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.10 0.06 0.01 0.00 0.00 0.00 -0.06 2 6 -0.00 -0.00 0.13 -0.07 -0.03 -0.00 -0.00 0.00 0.03 3 6 -0.00 -0.00 -0.08 -0.02 -0.09 0.00 -0.00 -0.00 0.08 4 6 -0.00 -0.00 -0.01 -0.02 -0.11 0.00 -0.00 -0.00 -0.05 5 6 0.00 0.00 0.07 0.02 0.06 -0.00 0.00 0.00 -0.04 6 1 -0.00 0.00 -0.19 -0.03 0.06 0.00 -0.00 0.00 0.10 7 8 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.01 8 1 -0.15 -0.39 -0.01 0.13 0.30 0.01 0.07 0.43 0.02 9 1 0.15 0.39 -0.01 0.13 0.30 -0.01 -0.07 -0.43 0.02 10 1 0.23 0.17 0.04 0.19 0.47 0.01 -0.04 0.36 -0.03 11 1 -0.23 -0.17 0.04 0.19 0.47 -0.01 0.04 -0.36 -0.03 12 1 -0.20 0.23 -0.07 0.05 0.27 0.01 0.07 0.37 -0.01 13 1 0.20 -0.23 -0.07 0.05 0.27 -0.01 -0.07 -0.37 -0.01 14 1 0.00 -0.00 0.18 -0.07 0.18 -0.00 0.00 -0.00 0.10 15 1 -0.13 0.26 0.08 -0.06 -0.09 0.05 -0.08 0.13 0.04 16 1 0.13 -0.26 0.08 -0.06 -0.09 -0.05 0.08 -0.13 0.04 22 23 24 A" A' A' Frequencies -- 1343.2280 1385.0012 1424.0580 Red. masses -- 1.0601 1.5586 1.6144 Frc consts -- 1.1270 1.7616 1.9289 IR Inten -- 0.1894 16.3909 3.9776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.04 0.05 -0.00 0.00 0.02 0.03 -0.00 2 6 -0.00 -0.00 -0.04 -0.05 -0.13 0.00 -0.03 -0.12 0.00 3 6 -0.00 -0.00 0.03 -0.04 -0.01 -0.00 0.06 0.14 0.00 4 6 0.00 0.00 0.03 0.07 0.13 -0.00 -0.06 -0.08 0.00 5 6 -0.00 -0.00 0.01 -0.03 -0.06 -0.00 0.03 0.05 -0.00 6 1 0.00 -0.00 -0.02 0.11 -0.04 0.00 -0.34 -0.02 0.00 7 8 0.00 0.00 -0.00 0.00 0.01 0.00 0.01 -0.02 0.00 8 1 -0.00 -0.14 -0.00 -0.18 -0.38 0.03 0.13 0.19 -0.06 9 1 0.00 0.14 -0.00 -0.18 -0.38 -0.03 0.13 0.19 0.06 10 1 -0.21 -0.43 -0.01 0.03 0.07 0.02 -0.19 -0.42 -0.04 11 1 0.21 0.43 -0.01 0.03 0.07 -0.02 -0.19 -0.42 0.04 12 1 0.22 0.44 0.01 0.16 0.47 -0.00 0.12 0.34 -0.01 13 1 -0.22 -0.44 0.01 0.16 0.47 0.00 0.12 0.34 0.01 14 1 -0.00 0.00 0.02 -0.10 0.20 -0.00 0.02 0.03 -0.00 15 1 -0.04 0.10 0.01 -0.07 0.04 0.08 -0.06 -0.05 0.03 16 1 0.04 -0.10 0.01 -0.07 0.04 -0.08 -0.06 -0.05 -0.03 25 26 27 A' A' A' Frequencies -- 1437.4848 1442.3588 1480.1624 Red. masses -- 1.1930 1.2454 1.1102 Frc consts -- 1.4524 1.5265 1.4331 IR Inten -- 8.9274 2.2632 14.4195 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.03 -0.14 0.00 -0.00 0.00 0.00 2 6 -0.00 -0.02 0.00 0.00 0.02 0.00 0.01 0.01 0.00 3 6 0.01 0.04 0.00 0.01 0.01 0.00 -0.01 -0.03 0.00 4 6 -0.01 -0.05 -0.00 -0.02 -0.02 -0.00 -0.06 0.06 0.00 5 6 -0.02 -0.06 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.00 6 1 0.89 0.14 -0.00 -0.08 -0.00 0.00 -0.22 -0.03 0.00 7 8 -0.06 0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 0.22 0.07 -0.12 0.02 0.05 -0.01 0.45 -0.26 -0.43 9 1 0.22 0.07 0.12 0.02 0.05 0.01 0.45 -0.26 0.43 10 1 -0.06 -0.07 -0.02 0.00 -0.05 0.00 -0.02 0.09 -0.04 11 1 -0.06 -0.07 0.02 0.00 -0.05 -0.00 -0.02 0.09 0.04 12 1 0.02 0.05 -0.01 -0.04 -0.05 -0.01 -0.04 -0.00 -0.03 13 1 0.02 0.05 0.01 -0.04 -0.05 0.01 -0.04 -0.00 0.03 14 1 -0.02 0.03 -0.00 -0.36 0.43 -0.00 -0.00 0.01 -0.00 15 1 -0.00 0.03 0.01 0.02 0.53 0.19 0.02 -0.01 -0.02 16 1 -0.00 0.03 -0.01 0.02 0.53 -0.19 0.02 -0.01 0.02 28 29 30 A' A' A" Frequencies -- 1514.9249 1524.8820 1529.5804 Red. masses -- 1.0720 1.0645 1.0407 Frc consts -- 1.4495 1.4584 1.4346 IR Inten -- 1.3872 0.4810 6.0392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.03 -0.01 0.00 -0.00 -0.00 -0.05 2 6 0.05 -0.02 0.00 0.02 -0.03 0.00 0.00 -0.00 -0.02 3 6 -0.05 0.02 -0.00 0.05 -0.02 -0.00 0.00 -0.00 0.00 4 6 -0.01 -0.00 -0.00 0.01 -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 0.01 0.00 0.00 0.00 0.00 -0.00 7 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 8 1 0.01 0.01 -0.01 -0.05 0.02 0.05 0.00 -0.01 -0.00 9 1 0.01 0.01 0.01 -0.05 0.02 -0.05 -0.00 0.01 -0.00 10 1 0.36 -0.16 0.32 -0.28 0.12 -0.26 -0.01 -0.03 -0.00 11 1 0.36 -0.16 -0.32 -0.28 0.12 0.26 0.01 0.03 -0.00 12 1 -0.34 0.13 -0.29 -0.22 0.12 -0.19 0.02 -0.04 -0.00 13 1 -0.34 0.13 0.29 -0.22 0.12 0.19 -0.02 0.04 -0.00 14 1 -0.03 0.04 -0.00 -0.17 0.21 -0.00 -0.00 0.00 0.71 15 1 0.10 -0.03 -0.08 0.36 -0.04 -0.26 -0.29 -0.40 0.05 16 1 0.10 -0.03 0.08 0.36 -0.04 0.26 0.29 0.40 0.05 31 32 33 A' A' A' Frequencies -- 1540.4939 1832.9159 2890.8499 Red. masses -- 1.0827 9.6479 1.0834 Frc consts -- 1.5138 19.0971 5.3343 IR Inten -- 4.9567 139.9861 166.0595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.06 0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 3 6 -0.02 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.00 0.00 -0.04 0.01 0.00 -0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.68 -0.15 -0.00 0.01 -0.08 0.00 6 1 -0.01 -0.00 -0.00 -0.31 -0.32 -0.00 -0.21 0.97 0.00 7 8 0.00 -0.00 0.00 -0.45 0.13 -0.00 0.00 -0.00 -0.00 8 1 0.03 -0.01 -0.03 -0.17 -0.09 0.08 0.03 -0.02 0.06 9 1 0.03 -0.01 0.03 -0.17 -0.09 -0.08 0.03 -0.02 -0.06 10 1 0.18 -0.09 0.16 0.03 0.02 -0.02 -0.00 0.00 0.01 11 1 0.18 -0.09 -0.16 0.03 0.02 0.02 -0.00 0.00 -0.01 12 1 0.31 -0.06 0.27 -0.01 -0.01 0.00 0.00 -0.00 -0.00 13 1 0.31 -0.06 -0.27 -0.01 -0.01 -0.00 0.00 -0.00 0.00 14 1 -0.18 0.21 0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 15 1 0.37 -0.05 -0.28 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 0.37 -0.05 0.28 0.00 -0.00 -0.00 -0.00 0.00 0.00 34 35 36 A' A' A" Frequencies -- 3008.9536 3022.1472 3031.7265 Red. masses -- 1.0615 1.0596 1.0983 Frc consts -- 5.6622 5.7022 5.9475 IR Inten -- 19.2256 30.7387 10.4234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 2 6 0.01 -0.00 0.00 0.06 -0.02 -0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.02 4 6 -0.06 0.03 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.09 5 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 1 0.01 -0.09 0.00 -0.00 0.02 -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 0.38 -0.15 0.56 -0.05 0.02 -0.08 0.40 -0.16 0.54 9 1 0.38 -0.15 -0.56 -0.05 0.02 0.08 -0.40 0.16 0.54 10 1 -0.03 0.01 0.04 0.06 -0.02 -0.09 0.08 -0.02 -0.11 11 1 -0.03 0.01 -0.04 0.06 -0.02 0.09 -0.08 0.02 -0.11 12 1 -0.05 0.02 0.08 -0.37 0.13 0.56 -0.01 0.00 0.02 13 1 -0.05 0.02 -0.08 -0.37 0.13 -0.56 0.01 -0.00 0.02 14 1 -0.00 -0.00 -0.00 0.06 0.03 0.00 -0.00 -0.00 -0.00 15 1 0.01 -0.00 0.01 0.01 -0.01 0.02 0.00 -0.00 0.00 16 1 0.01 -0.00 -0.01 0.01 -0.01 -0.02 -0.00 0.00 0.00 37 38 39 A' A" A' Frequencies -- 3043.2248 3048.1932 3052.0192 Red. masses -- 1.0369 1.1025 1.0589 Frc consts -- 5.6578 6.0357 5.8113 IR Inten -- 19.7890 9.9693 37.3931 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.00 -0.00 0.00 0.02 0.00 -0.01 -0.00 2 6 0.00 -0.00 0.00 0.00 -0.00 -0.09 0.01 -0.00 0.00 3 6 0.01 -0.01 -0.00 0.00 -0.00 0.03 0.06 -0.02 -0.00 4 6 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -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 -0.00 0.00 7 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 8 1 -0.01 0.00 -0.02 -0.03 0.01 -0.05 -0.03 0.01 -0.05 9 1 -0.01 0.00 0.02 0.03 -0.01 -0.05 -0.03 0.01 0.05 10 1 -0.09 0.03 0.13 0.11 -0.04 -0.16 -0.37 0.13 0.55 11 1 -0.09 0.03 -0.13 -0.11 0.04 -0.16 -0.37 0.13 -0.55 12 1 -0.01 0.01 0.02 -0.38 0.13 0.52 -0.06 0.02 0.08 13 1 -0.01 0.01 -0.02 0.38 -0.13 0.52 -0.06 0.02 -0.08 14 1 -0.42 -0.28 -0.00 -0.00 -0.00 0.01 0.13 0.09 -0.00 15 1 0.32 -0.13 0.48 -0.07 0.03 -0.11 -0.07 0.03 -0.11 16 1 0.32 -0.13 -0.48 0.07 -0.03 -0.11 -0.07 0.03 0.11 40 41 42 A" A" A' Frequencies -- 3089.8259 3109.8919 3113.6285 Red. masses -- 1.1045 1.1029 1.1021 Frc consts -- 6.2126 6.2847 6.2952 IR Inten -- 23.9329 66.2008 40.3158 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 -0.09 -0.09 -0.03 -0.00 2 6 0.00 -0.00 -0.02 0.00 -0.00 -0.03 -0.01 0.00 -0.00 3 6 0.00 -0.00 -0.09 0.00 -0.00 -0.02 -0.00 0.00 -0.00 4 6 -0.00 -0.00 -0.02 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 -0.00 0.00 7 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 8 1 0.07 -0.03 0.10 0.01 -0.01 0.02 0.00 -0.00 0.00 9 1 -0.07 0.03 0.10 -0.01 0.01 0.02 0.00 -0.00 -0.00 10 1 -0.37 0.13 0.51 -0.09 0.03 0.12 0.01 -0.00 -0.01 11 1 0.37 -0.13 0.51 0.09 -0.03 0.12 0.01 -0.00 0.01 12 1 -0.09 0.03 0.13 -0.10 0.04 0.15 0.03 -0.01 -0.05 13 1 0.09 -0.03 0.13 0.10 -0.04 0.15 0.03 -0.01 0.05 14 1 -0.00 -0.00 0.01 -0.00 -0.00 -0.02 0.69 0.49 -0.00 15 1 -0.11 0.04 -0.16 0.37 -0.15 0.53 0.18 -0.09 0.30 16 1 0.11 -0.04 -0.16 -0.37 0.15 0.53 0.18 -0.09 -0.30 ------------------- - 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 -- 174.781233 1243.035566 1373.497883 X 0.482741 0.875763 0.000000 Y 0.875763 -0.482741 -0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.49556 0.06968 0.06306 Rotational constants (GHZ): 10.32572 1.45188 1.31397 Zero-point vibrational energy 373216.6 (Joules/Mol) 89.20092 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.62 159.19 200.01 257.04 358.05 (Kelvin) 422.85 568.52 974.89 995.27 1083.31 1241.18 1291.21 1330.67 1417.54 1500.60 1547.11 1645.08 1683.00 1800.21 1864.41 1904.44 1932.61 1992.71 2048.90 2068.22 2075.23 2129.62 2179.64 2193.97 2200.73 2216.43 2637.16 4159.29 4329.21 4348.20 4361.98 4378.52 4385.67 4391.17 4445.57 4474.44 4479.82 Zero-point correction= 0.142151 (Hartree/Particle) Thermal correction to Energy= 0.149708 Thermal correction to Enthalpy= 0.150652 Thermal correction to Gibbs Free Energy= 0.110222 Sum of electronic and zero-point Energies= -271.630582 Sum of electronic and thermal Energies= -271.623024 Sum of electronic and thermal Enthalpies= -271.622080 Sum of electronic and thermal Free Energies= -271.662511 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.943 25.414 85.093 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.271 Rotational 0.889 2.981 27.192 Vibrational 92.166 19.452 18.630 Vibration 1 0.598 1.968 4.136 Vibration 2 0.606 1.941 3.258 Vibration 3 0.615 1.914 2.817 Vibration 4 0.629 1.869 2.342 Vibration 5 0.662 1.765 1.739 Vibration 6 0.689 1.685 1.451 Vibration 7 0.762 1.481 0.981 Q Log10(Q) Ln(Q) Total Bot 0.200241D-50 -50.698446 -116.737486 Total V=0 0.485608D+15 14.686286 33.816422 Vib (Bot) 0.326249D-63 -63.486450 -146.182954 Vib (Bot) 1 0.291977D+01 0.465348 1.071503 Vib (Bot) 2 0.185084D+01 0.267368 0.615638 Vib (Bot) 3 0.146308D+01 0.165267 0.380541 Vib (Bot) 4 0.112480D+01 0.051075 0.117604 Vib (Bot) 5 0.784683D+00 -0.105306 -0.242476 Vib (Bot) 6 0.649293D+00 -0.187560 -0.431872 Vib (Bot) 7 0.452667D+00 -0.344221 -0.792598 Vib (V=0) 0.791191D+02 1.898281 4.370954 Vib (V=0) 1 0.346227D+01 0.539361 1.241924 Vib (V=0) 2 0.241718D+01 0.383310 0.882604 Vib (V=0) 3 0.204615D+01 0.310938 0.715962 Vib (V=0) 4 0.173092D+01 0.238278 0.548655 Vib (V=0) 5 0.143044D+01 0.155471 0.357985 Vib (V=0) 6 0.131950D+01 0.120410 0.277253 Vib (V=0) 7 0.117447D+01 0.069841 0.160816 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.313874D+08 7.496756 17.261918 Rotational 0.195546D+06 5.291249 12.183551 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048181 0.000000383 0.000015871 2 6 0.000040282 -0.000005527 0.000006194 3 6 0.000085195 -0.000049188 -0.000032269 4 6 -0.000051153 0.000004130 -0.000011361 5 6 -0.000030715 0.000016425 0.000010050 6 1 -0.000008708 -0.000005424 -0.000009347 7 8 0.000019759 0.000010039 0.000018464 8 1 -0.000011398 0.000028377 -0.000020443 9 1 -0.000024141 -0.000019839 0.000019409 10 1 -0.000013946 0.000022015 -0.000009456 11 1 -0.000021830 -0.000007814 0.000015198 12 1 -0.000016293 -0.000014422 0.000003504 13 1 -0.000009773 0.000010250 -0.000016888 14 1 0.000019861 0.000000279 0.000006688 15 1 -0.000015037 -0.000003832 0.000009624 16 1 -0.000010284 0.000014149 -0.000005238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085195 RMS 0.000023455 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112380 RMS 0.000020625 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 --- 0.00170 0.00220 0.00232 0.00284 0.03059 Eigenvalues --- 0.03347 0.03860 0.03964 0.04071 0.04209 Eigenvalues --- 0.04757 0.04761 0.05112 0.07089 0.07466 Eigenvalues --- 0.07845 0.09714 0.11580 0.12638 0.13594 Eigenvalues --- 0.13645 0.13822 0.16305 0.16735 0.19091 Eigenvalues --- 0.21671 0.23318 0.28255 0.28503 0.29574 Eigenvalues --- 0.29871 0.31485 0.32093 0.32404 0.33087 Eigenvalues --- 0.33157 0.33471 0.33549 0.33724 0.34079 Eigenvalues --- 0.34631 0.88399 Angle between quadratic step and forces= 40.25 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020969 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.09D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89515 -0.00003 0.00000 -0.00007 -0.00007 2.89508 R2 2.07086 -0.00002 0.00000 -0.00003 -0.00003 2.07083 R3 2.07256 0.00001 0.00000 0.00004 0.00004 2.07260 R4 2.07256 0.00001 0.00000 0.00004 0.00004 2.07260 R5 2.89804 -0.00005 0.00000 -0.00013 -0.00013 2.89790 R6 2.07786 0.00001 0.00000 0.00004 0.00004 2.07790 R7 2.07786 0.00001 0.00000 0.00004 0.00004 2.07790 R8 2.88977 -0.00011 0.00000 -0.00039 -0.00039 2.88938 R9 2.07385 0.00002 0.00000 0.00007 0.00007 2.07392 R10 2.07385 0.00002 0.00000 0.00007 0.00007 2.07392 R11 2.85642 0.00001 0.00000 0.00004 0.00004 2.85645 R12 2.08307 0.00002 0.00000 0.00005 0.00005 2.08313 R13 2.08307 0.00002 0.00000 0.00005 0.00005 2.08313 R14 2.10654 -0.00001 0.00000 -0.00000 -0.00000 2.10654 R15 2.28951 0.00002 0.00000 0.00000 0.00000 2.28952 A1 1.94397 -0.00003 0.00000 -0.00015 -0.00015 1.94382 A2 1.93982 0.00002 0.00000 0.00012 0.00012 1.93995 A3 1.93982 0.00002 0.00000 0.00012 0.00012 1.93995 A4 1.88040 0.00000 0.00000 -0.00006 -0.00006 1.88034 A5 1.88040 0.00000 0.00000 -0.00006 -0.00006 1.88034 A6 1.87646 -0.00001 0.00000 0.00003 0.00003 1.87649 A7 1.97075 -0.00005 0.00000 -0.00026 -0.00026 1.97049 A8 1.91006 0.00001 0.00000 -0.00009 -0.00009 1.90997 A9 1.91006 0.00001 0.00000 -0.00009 -0.00009 1.90997 A10 1.90958 0.00002 0.00000 0.00017 0.00017 1.90975 A11 1.90958 0.00002 0.00000 0.00017 0.00017 1.90975 A12 1.84991 -0.00000 0.00000 0.00011 0.00011 1.85002 A13 1.97399 -0.00002 0.00000 -0.00000 -0.00000 1.97399 A14 1.91808 -0.00001 0.00000 -0.00018 -0.00018 1.91790 A15 1.91808 -0.00001 0.00000 -0.00018 -0.00018 1.91790 A16 1.90242 0.00001 0.00000 0.00019 0.00019 1.90260 A17 1.90242 0.00001 0.00000 0.00019 0.00019 1.90260 A18 1.84424 -0.00000 0.00000 0.00000 0.00000 1.84424 A19 1.99709 0.00000 0.00000 0.00004 0.00004 1.99713 A20 1.94503 -0.00002 0.00000 -0.00017 -0.00017 1.94485 A21 1.94503 -0.00002 0.00000 -0.00017 -0.00017 1.94485 A22 1.87080 0.00001 0.00000 0.00002 0.00002 1.87082 A23 1.87080 0.00001 0.00000 0.00002 0.00002 1.87082 A24 1.82491 0.00002 0.00000 0.00030 0.00030 1.82521 A25 2.00236 -0.00004 0.00000 -0.00019 -0.00019 2.00216 A26 2.17953 0.00004 0.00000 0.00019 0.00019 2.17972 A27 2.10130 -0.00001 0.00000 0.00001 0.00001 2.10131 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.01006 -0.00000 0.00000 -0.00002 -0.00002 -1.01008 D3 1.01006 0.00000 0.00000 0.00002 0.00002 1.01008 D4 -1.04461 -0.00001 0.00000 -0.00010 -0.00010 -1.04471 D5 1.08693 -0.00001 0.00000 -0.00012 -0.00012 1.08681 D6 3.10704 -0.00000 0.00000 -0.00008 -0.00008 3.10696 D7 1.04461 0.00001 0.00000 0.00010 0.00010 1.04471 D8 -3.10704 0.00000 0.00000 0.00008 0.00008 -3.10696 D9 -1.08693 0.00001 0.00000 0.00012 0.00012 -1.08681 D10 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D11 -1.01122 0.00000 0.00000 0.00010 0.00010 -1.01111 D12 1.01122 -0.00000 0.00000 -0.00010 -0.00010 1.01111 D13 1.00979 0.00001 0.00000 0.00017 0.00017 1.00996 D14 3.14017 0.00001 0.00000 0.00027 0.00027 3.14044 D15 -1.12059 0.00001 0.00000 0.00006 0.00006 -1.12052 D16 -1.00979 -0.00001 0.00000 -0.00017 -0.00017 -1.00996 D17 1.12059 -0.00001 0.00000 -0.00006 -0.00006 1.12052 D18 -3.14017 -0.00001 0.00000 -0.00027 -0.00027 -3.14044 D19 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D20 1.01565 0.00000 0.00000 0.00008 0.00008 1.01573 D21 -1.01565 -0.00000 0.00000 -0.00008 -0.00008 -1.01573 D22 1.00247 0.00001 0.00000 0.00010 0.00010 1.00257 D23 -1.12347 0.00001 0.00000 0.00018 0.00018 -1.12329 D24 3.12841 0.00001 0.00000 0.00002 0.00002 3.12844 D25 -1.00247 -0.00001 0.00000 -0.00010 -0.00010 -1.00257 D26 -3.12841 -0.00001 0.00000 -0.00002 -0.00002 -3.12844 D27 1.12347 -0.00001 0.00000 -0.00018 -0.00018 1.12329 D28 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -0.97551 -0.00001 0.00000 -0.00018 -0.00018 -0.97569 D31 2.16608 -0.00001 0.00000 -0.00018 -0.00018 2.16590 D32 0.97551 0.00001 0.00000 0.00018 0.00018 0.97569 D33 -2.16608 0.00001 0.00000 0.00018 0.00018 -2.16590 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000563 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-7.752588D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.532 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0959 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0968 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0968 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5336 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0996 -DE/DX = 0.0 ! ! R7 R(2,13) 1.0996 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5292 -DE/DX = -0.0001 ! ! R9 R(3,10) 1.0974 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0974 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5115 -DE/DX = 0.0 ! ! R12 R(4,8) 1.1023 -DE/DX = 0.0 ! ! R13 R(4,9) 1.1023 -DE/DX = 0.0 ! ! R14 R(5,6) 1.1147 -DE/DX = 0.0 ! ! R15 R(5,7) 1.2116 -DE/DX = 0.0 ! ! A1 A(2,1,14) 111.3814 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.1437 -DE/DX = 0.0 ! ! A3 A(2,1,16) 111.1437 -DE/DX = 0.0 ! ! A4 A(14,1,15) 107.7392 -DE/DX = 0.0 ! ! A5 A(14,1,16) 107.7392 -DE/DX = 0.0 ! ! A6 A(15,1,16) 107.5131 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.9154 -DE/DX = -0.0001 ! ! A8 A(1,2,12) 109.4383 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.4383 -DE/DX = 0.0 ! ! A10 A(3,2,12) 109.4109 -DE/DX = 0.0 ! ! A11 A(3,2,13) 109.4109 -DE/DX = 0.0 ! ! A12 A(12,2,13) 105.9918 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.1015 -DE/DX = 0.0 ! ! A14 A(2,3,10) 109.8978 -DE/DX = 0.0 ! ! A15 A(2,3,11) 109.8978 -DE/DX = 0.0 ! ! A16 A(4,3,10) 109.0006 -DE/DX = 0.0 ! ! A17 A(4,3,11) 109.0006 -DE/DX = 0.0 ! ! A18 A(10,3,11) 105.6673 -DE/DX = 0.0 ! ! A19 A(3,4,5) 114.4248 -DE/DX = 0.0 ! ! A20 A(3,4,8) 111.4417 -DE/DX = 0.0 ! ! A21 A(3,4,9) 111.4417 -DE/DX = 0.0 ! ! A22 A(5,4,8) 107.189 -DE/DX = 0.0 ! ! A23 A(5,4,9) 107.189 -DE/DX = 0.0 ! ! A24 A(8,4,9) 104.5597 -DE/DX = 0.0 ! ! A25 A(4,5,6) 114.7267 -DE/DX = 0.0 ! ! A26 A(4,5,7) 124.8778 -DE/DX = 0.0 ! ! A27 A(6,5,7) 120.3955 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(14,1,2,12) -57.8721 -DE/DX = 0.0 ! ! D3 D(14,1,2,13) 57.8721 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) -59.8515 -DE/DX = 0.0 ! ! D5 D(15,1,2,12) 62.2763 -DE/DX = 0.0 ! ! D6 D(15,1,2,13) 178.0206 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 59.8515 -DE/DX = 0.0 ! ! D8 D(16,1,2,12) -178.0206 -DE/DX = 0.0 ! ! D9 D(16,1,2,13) -62.2763 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,10) -57.9384 -DE/DX = 0.0 ! ! D12 D(1,2,3,11) 57.9384 -DE/DX = 0.0 ! ! D13 D(12,2,3,4) 57.8567 -DE/DX = 0.0 ! ! D14 D(12,2,3,10) 179.9183 -DE/DX = 0.0 ! ! D15 D(12,2,3,11) -64.2048 -DE/DX = 0.0 ! ! D16 D(13,2,3,4) -57.8567 -DE/DX = 0.0 ! ! D17 D(13,2,3,10) 64.2048 -DE/DX = 0.0 ! ! D18 D(13,2,3,11) -179.9183 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) 58.1926 -DE/DX = 0.0 ! ! D21 D(2,3,4,9) -58.1926 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 57.4375 -DE/DX = 0.0 ! ! D23 D(10,3,4,8) -64.3699 -DE/DX = 0.0 ! ! D24 D(10,3,4,9) 179.2449 -DE/DX = 0.0 ! ! D25 D(11,3,4,5) -57.4375 -DE/DX = 0.0 ! ! D26 D(11,3,4,8) -179.2449 -DE/DX = 0.0 ! ! D27 D(11,3,4,9) 64.3699 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,7) 0.0 -DE/DX = 0.0 ! ! D30 D(8,4,5,6) -55.8929 -DE/DX = 0.0 ! ! D31 D(8,4,5,7) 124.1071 -DE/DX = 0.0 ! ! D32 D(9,4,5,6) 55.8929 -DE/DX = 0.0 ! ! D33 D(9,4,5,7) -124.1071 -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 0.999587D+00 0.254070D+01 0.847485D+01 x -0.597606D-01 -0.151896D+00 -0.506671D+00 y -0.626246D+00 -0.159176D+01 -0.530954D+01 z -0.776800D+00 -0.197443D+01 -0.658599D+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 0.553767D+02 0.820598D+01 0.913039D+01 aniso 0.176275D+02 0.261213D+01 0.290639D+01 xx 0.635969D+02 0.942409D+01 0.104857D+02 yx -0.140536D+01 -0.208253D+00 -0.231712D+00 yy 0.497144D+02 0.736692D+01 0.819680D+01 zx 0.430491D+01 0.637921D+00 0.709783D+00 zy 0.547553D+01 0.811391D+00 0.902794D+00 zz 0.528188D+02 0.782693D+01 0.870864D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02276209 -0.00514871 0.00979424 6 2.69397375 0.60936851 0.79948469 6 4.46300221 1.00951727 -1.46083238 6 7.17717086 1.62345381 -0.68164282 6 8.97050838 2.02910120 -2.86762078 1 10.95193483 2.47729372 -2.31031731 8 8.39047853 1.89790024 -5.07855284 1 7.98714335 0.11731110 0.50775813 1 7.26008894 3.33156559 0.50775813 1 4.47099387 -0.68304184 -2.65917138 1 3.74178294 2.54074650 -2.65917138 1 2.69953188 2.31190795 1.99062661 1 3.43171902 -0.92503800 1.99062661 1 -1.24423579 -0.28144228 1.65907279 1 -0.83477773 1.52495311 -1.12815968 1 -0.09721305 -1.73576653 -1.12815968 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.999587D+00 0.254070D+01 0.847485D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.999587D+00 0.254070D+01 0.847485D+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 0.553767D+02 0.820598D+01 0.913039D+01 aniso 0.176275D+02 0.261213D+01 0.290639D+01 xx 0.631114D+02 0.935215D+01 0.104057D+02 yx 0.413806D+01 0.613198D+00 0.682274D+00 yy 0.457534D+02 0.677995D+01 0.754371D+01 zx -0.283569D+01 -0.420206D+00 -0.467542D+00 zy -0.641424D+00 -0.950493D-01 -0.105757D+00 zz 0.572653D+02 0.848584D+01 0.944177D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C5H10O1\BESSELMAN\06-Aug-20 20\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C5H10O pentanal\\0,1\C,-0.0123882366,-0.0008704245,-0.0050145731 \C,1.4042254204,-0.5463436244,-0.2119799628\C,2.4144447912,0.018312624 2,0.7942365077\C,3.8300284266,-0.5234111445,0.5914781492\C,4.850795183 2,0.0140610978,1.5681777021\H,5.8845794402,-0.3775917103,1.42489893\O, 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Elapsed time: 0 days 0 hours 0 minutes 29.8 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 6 08:02:38 2020.