Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379207/Gau-17483.inp" -scrdir="/scratch/webmo-13362/379207/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 17484. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-May-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=2,16=1,25=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; 1/14=-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=2,16=1,25=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; 1/14=-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; ---------------------- C4H10O tert-butanol Cs ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 10 B12 1 A11 2 D10 0 O 1 B13 2 A12 3 D11 0 H 14 B14 1 A13 2 D12 0 Variables: B1 1.53633 B2 1.09496 B3 1.09827 B4 1.09629 B5 1.53633 B6 1.09496 B7 1.09629 B8 1.09827 B9 1.53063 B10 1.09506 B11 1.09506 B12 1.09525 B13 1.43873 B14 0.97082 A1 110.23354 A2 110.75952 A3 111.5546 A4 110.94613 A5 110.23354 A6 111.5546 A7 110.75952 A8 110.90903 A9 110.21865 A10 110.21865 A11 110.94828 A12 109.55084 A13 107.26353 D1 119.59454 D2 -120.65696 D3 -177.79097 D4 177.79097 D5 -61.55207 D6 58.19643 D7 58.47647 D8 -177.73147 D9 -58.51473 D10 61.8769 D11 -56.71466 D12 -60.95819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5363 estimate D2E/DX2 ! ! R2 R(1,6) 1.5363 estimate D2E/DX2 ! ! R3 R(1,10) 1.5306 estimate D2E/DX2 ! ! R4 R(1,14) 1.4387 estimate D2E/DX2 ! ! R5 R(2,3) 1.095 estimate D2E/DX2 ! ! R6 R(2,4) 1.0983 estimate D2E/DX2 ! ! R7 R(2,5) 1.0963 estimate D2E/DX2 ! ! R8 R(6,7) 1.095 estimate D2E/DX2 ! ! R9 R(6,8) 1.0963 estimate D2E/DX2 ! ! R10 R(6,9) 1.0983 estimate D2E/DX2 ! ! R11 R(10,11) 1.0951 estimate D2E/DX2 ! ! R12 R(10,12) 1.0951 estimate D2E/DX2 ! ! R13 R(10,13) 1.0953 estimate D2E/DX2 ! ! R14 R(14,15) 0.9708 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.9461 estimate D2E/DX2 ! ! A2 A(2,1,10) 110.909 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.5508 estimate D2E/DX2 ! ! A4 A(6,1,10) 110.909 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.5508 estimate D2E/DX2 ! ! A6 A(10,1,14) 104.7888 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.2335 estimate D2E/DX2 ! ! A8 A(1,2,4) 110.7595 estimate D2E/DX2 ! ! A9 A(1,2,5) 111.5546 estimate D2E/DX2 ! ! A10 A(3,2,4) 108.1023 estimate D2E/DX2 ! ! A11 A(3,2,5) 108.5368 estimate D2E/DX2 ! ! A12 A(4,2,5) 107.5365 estimate D2E/DX2 ! ! A13 A(1,6,7) 110.2335 estimate D2E/DX2 ! ! A14 A(1,6,8) 111.5546 estimate D2E/DX2 ! ! A15 A(1,6,9) 110.7595 estimate D2E/DX2 ! ! A16 A(7,6,8) 108.5368 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.1023 estimate D2E/DX2 ! ! A18 A(8,6,9) 107.5365 estimate D2E/DX2 ! ! A19 A(1,10,11) 110.2186 estimate D2E/DX2 ! ! A20 A(1,10,12) 110.2186 estimate D2E/DX2 ! ! A21 A(1,10,13) 110.9483 estimate D2E/DX2 ! ! A22 A(11,10,12) 108.0816 estimate D2E/DX2 ! ! A23 A(11,10,13) 108.6505 estimate D2E/DX2 ! ! A24 A(12,10,13) 108.6505 estimate D2E/DX2 ! ! A25 A(1,14,15) 107.2635 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -177.791 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -58.1964 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 61.5521 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 58.4765 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 178.071 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -62.1805 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -56.7147 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 62.8799 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -177.3716 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 177.791 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -61.5521 estimate D2E/DX2 ! ! D12 D(2,1,6,9) 58.1964 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -58.4765 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 62.1805 estimate D2E/DX2 ! ! D15 D(10,1,6,9) -178.071 estimate D2E/DX2 ! ! D16 D(14,1,6,7) 56.7147 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 177.3716 estimate D2E/DX2 ! ! D18 D(14,1,6,9) -62.8799 estimate D2E/DX2 ! ! D19 D(2,1,10,11) -177.7315 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -58.5147 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 61.8769 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 58.5147 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 177.7315 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -61.8769 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -59.6084 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 59.6084 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 180.0 estimate D2E/DX2 ! ! D28 D(2,1,14,15) -60.9582 estimate D2E/DX2 ! ! D29 D(6,1,14,15) 60.9582 estimate D2E/DX2 ! ! D30 D(10,1,14,15) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 79 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 0.000000 0.000000 1.536329 3 1 0 1.027390 0.000000 1.915017 4 1 0 -0.507177 0.892991 1.925607 5 1 0 -0.519906 -0.877121 1.939094 6 6 0 -1.433737 0.055305 -0.549222 7 1 0 -1.418876 0.094362 -1.643384 8 1 0 -2.017671 -0.819346 -0.239594 9 1 0 -1.956716 0.948906 -0.182930 10 6 0 0.747590 -1.218832 -0.546261 11 1 0 0.775514 -1.186563 -1.640491 12 1 0 1.779559 -1.225293 -0.179982 13 1 0 0.259839 -2.148983 -0.235617 14 8 0 0.744063 1.133360 -0.481461 15 1 0 0.298164 1.931039 -0.153769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536329 0.000000 3 H 2.173206 1.094959 0.000000 4 H 2.182344 1.098271 1.775512 0.000000 5 H 2.190828 1.096295 1.778776 1.770209 0.000000 6 C 1.536329 2.531439 3.483200 2.772185 2.810022 7 H 2.173206 3.483200 4.319183 3.769177 3.819172 8 H 2.190828 2.810022 3.819172 3.146710 2.644488 9 H 2.182344 2.772185 3.769177 2.559339 3.146710 10 C 1.530635 2.526187 2.760748 3.484877 2.810747 11 H 2.168079 3.478726 3.756729 4.322835 3.819332 12 H 2.168079 2.759328 2.540890 3.761621 3.146306 13 H 2.177420 2.797398 3.135680 3.809568 2.637234 14 O 1.438728 2.430968 2.666062 2.723482 3.390978 15 H 1.959964 2.583456 2.922424 2.459659 3.596536 6 7 8 9 10 6 C 0.000000 7 H 1.094959 0.000000 8 H 1.096295 1.778776 0.000000 9 H 1.098271 1.775512 1.770209 0.000000 10 C 2.526187 2.760748 2.810747 3.484877 0.000000 11 H 2.759328 2.540890 3.146306 3.761621 1.095062 12 H 3.478726 3.756729 3.819332 4.322835 1.095062 13 H 2.797398 3.135680 2.637234 3.809568 1.095254 14 O 2.430968 2.666062 3.390978 2.723482 2.353087 15 H 2.583456 2.922424 3.596536 2.459659 3.205889 11 12 13 14 15 11 H 0.000000 12 H 1.772764 0.000000 13 H 1.779283 1.779283 0.000000 14 O 2.593527 2.593527 3.326964 0.000000 15 H 3.486782 3.486782 4.081023 0.970824 0.000000 Stoichiometry C4H10O Framework group CS[SG(C2H2O),X(C2H8)] Deg. of freedom 22 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 0.000650 0.014631 0.000000 2 6 0 -0.486541 -0.707106 1.265719 3 1 0 -0.166239 -0.161821 2.159591 4 1 0 -1.582850 -0.771244 1.279670 5 1 0 -0.095086 -1.729569 1.322244 6 6 0 -0.486541 -0.707106 -1.265719 7 1 0 -0.166239 -0.161821 -2.159591 8 1 0 -0.095086 -1.729569 -1.322244 9 1 0 -1.582850 -0.771244 -1.279670 10 6 0 1.525450 0.148152 0.000000 11 1 0 1.857116 0.699047 -0.886382 12 1 0 1.857116 0.699047 0.886382 13 1 0 2.004765 -0.836652 0.000000 14 8 0 -0.486541 1.368361 0.000000 15 1 0 -1.456420 1.325512 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6844029 4.6599171 4.4690905 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.7692511878 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 4.18D-03 NBF= 60 35 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 60 35 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=15689403. 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) = -233.670970972 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0095 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13292 -10.23853 -10.17341 -10.17341 -10.16830 Alpha occ. eigenvalues -- -1.00761 -0.78173 -0.68759 -0.68645 -0.56268 Alpha occ. eigenvalues -- -0.48302 -0.44607 -0.44331 -0.40778 -0.39425 Alpha occ. eigenvalues -- -0.37633 -0.36423 -0.34856 -0.34338 -0.31217 Alpha occ. eigenvalues -- -0.25929 Alpha virt. eigenvalues -- 0.06601 0.11356 0.12944 0.15293 0.15992 Alpha virt. eigenvalues -- 0.16110 0.16730 0.19497 0.20062 0.21751 Alpha virt. eigenvalues -- 0.22467 0.24391 0.25803 0.25880 0.50514 Alpha virt. eigenvalues -- 0.50627 0.55518 0.56996 0.57585 0.61323 Alpha virt. eigenvalues -- 0.65378 0.68924 0.70249 0.73741 0.74019 Alpha virt. eigenvalues -- 0.84067 0.85896 0.88149 0.89263 0.90022 Alpha virt. eigenvalues -- 0.90303 0.91035 0.93495 0.93848 0.96243 Alpha virt. eigenvalues -- 0.97823 0.98534 1.03762 1.06066 1.18197 Alpha virt. eigenvalues -- 1.36961 1.39044 1.42045 1.44278 1.58039 Alpha virt. eigenvalues -- 1.72652 1.74588 1.75538 1.76853 1.83662 Alpha virt. eigenvalues -- 1.86506 1.89314 1.92311 2.08713 2.10069 Alpha virt. eigenvalues -- 2.14799 2.21708 2.21980 2.22380 2.25250 Alpha virt. eigenvalues -- 2.26542 2.29105 2.35546 2.43148 2.59733 Alpha virt. eigenvalues -- 2.62982 2.71525 2.72570 2.90837 3.77009 Alpha virt. eigenvalues -- 4.18022 4.30079 4.31445 4.62630 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.547783 0.377307 -0.025816 -0.026615 -0.022175 0.377307 2 C 0.377307 5.209273 0.364500 0.358819 0.344710 -0.076870 3 H -0.025816 0.364500 0.559698 -0.030699 -0.026660 0.006154 4 H -0.026615 0.358819 -0.030699 0.593405 -0.029106 -0.006686 5 H -0.022175 0.344710 -0.026660 -0.029106 0.589033 0.000654 6 C 0.377307 -0.076870 0.006154 -0.006686 0.000654 5.209273 7 H -0.025816 0.006154 -0.000195 -0.000088 -0.000137 0.364500 8 H -0.022175 0.000654 -0.000137 0.000134 0.000250 0.344710 9 H -0.026615 -0.006686 -0.000088 0.004506 0.000134 0.358819 10 C 0.394572 -0.067218 -0.006530 0.005821 -0.002140 -0.067218 11 H -0.024296 0.005981 -0.000074 -0.000204 -0.000137 -0.006803 12 H -0.024296 -0.006803 0.004527 -0.000069 0.000293 0.005981 13 H -0.028319 -0.001771 0.000136 -0.000054 0.001520 -0.001771 14 O 0.248183 -0.053135 0.001778 -0.001844 0.003741 -0.053135 15 H -0.022541 -0.005466 -0.000566 0.005053 -0.000123 -0.005466 7 8 9 10 11 12 1 C -0.025816 -0.022175 -0.026615 0.394572 -0.024296 -0.024296 2 C 0.006154 0.000654 -0.006686 -0.067218 0.005981 -0.006803 3 H -0.000195 -0.000137 -0.000088 -0.006530 -0.000074 0.004527 4 H -0.000088 0.000134 0.004506 0.005821 -0.000204 -0.000069 5 H -0.000137 0.000250 0.000134 -0.002140 -0.000137 0.000293 6 C 0.364500 0.344710 0.358819 -0.067218 -0.006803 0.005981 7 H 0.559698 -0.026660 -0.030699 -0.006530 0.004527 -0.000074 8 H -0.026660 0.589033 -0.029106 -0.002140 0.000293 -0.000137 9 H -0.030699 -0.029106 0.593405 0.005821 -0.000069 -0.000204 10 C -0.006530 -0.002140 0.005821 5.148043 0.363914 0.363914 11 H 0.004527 0.000293 -0.000069 0.363914 0.561042 -0.028419 12 H -0.000074 -0.000137 -0.000204 0.363914 -0.028419 0.561042 13 H 0.000136 0.001520 -0.000054 0.360559 -0.028441 -0.028441 14 O 0.001778 0.003741 -0.001844 -0.062970 0.001000 0.001000 15 H -0.000566 -0.000123 0.005053 0.009041 -0.000191 -0.000191 13 14 15 1 C -0.028319 0.248183 -0.022541 2 C -0.001771 -0.053135 -0.005466 3 H 0.000136 0.001778 -0.000566 4 H -0.000054 -0.001844 0.005053 5 H 0.001520 0.003741 -0.000123 6 C -0.001771 -0.053135 -0.005466 7 H 0.000136 0.001778 -0.000566 8 H 0.001520 0.003741 -0.000123 9 H -0.000054 -0.001844 0.005053 10 C 0.360559 -0.062970 0.009041 11 H -0.028441 0.001000 -0.000191 12 H -0.028441 0.001000 -0.000191 13 H 0.585454 0.003431 -0.000330 14 O 0.003431 8.315209 0.225034 15 H -0.000330 0.225034 0.410764 Mulliken charges: 1 1 C 0.303512 2 C -0.449449 3 H 0.153973 4 H 0.127628 5 H 0.140145 6 C -0.449449 7 H 0.153973 8 H 0.140145 9 H 0.127628 10 C -0.436938 11 H 0.151878 12 H 0.151878 13 H 0.136424 14 O -0.631967 15 H 0.380618 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.303512 2 C -0.027702 6 C -0.027702 10 C 0.003242 14 O -0.251350 Electronic spatial extent (au): = 450.0403 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8412 Y= -1.2554 Z= 0.0000 Tot= 1.5112 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.9466 YY= -35.5277 ZZ= -33.1777 XY= -1.3964 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9374 YY= -2.6437 ZZ= -0.2937 XY= -1.3964 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.3151 YYY= 0.5719 ZZZ= 0.0000 XYY= -1.4901 XXY= 6.4569 XXZ= 0.0000 XZZ= 0.5577 YZZ= 3.2416 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -199.6307 YYYY= -176.4112 ZZZZ= -212.3184 XXXY= -15.5271 XXXZ= 0.0000 YYYX= -13.9150 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -57.0328 XXZZ= -70.6981 YYZZ= -65.9668 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.1417 N-N= 1.987692511878D+02 E-N=-9.409640849818D+02 KE= 2.314628328276D+02 Symmetry A' KE= 1.836314372095D+02 Symmetry A" KE= 4.783139561817D+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 -0.000019280 -0.000115165 0.000010201 2 6 -0.000072722 0.000031843 -0.000059086 3 1 0.000011973 -0.000006541 -0.000000703 4 1 0.000030497 -0.000009296 0.000010291 5 1 0.000020380 -0.000010396 0.000030385 6 6 0.000029861 0.000027886 0.000090135 7 1 0.000004786 -0.000006264 -0.000011158 8 1 -0.000021308 -0.000008788 -0.000030256 9 1 0.000001098 -0.000008162 -0.000032474 10 6 0.000128037 0.000240243 -0.000081650 11 1 -0.000071552 -0.000036191 0.000079865 12 1 -0.000101075 -0.000035052 0.000036920 13 1 0.000031971 -0.000069337 -0.000023818 14 8 0.000027974 0.000043948 -0.000018065 15 1 -0.000000638 -0.000038729 -0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240243 RMS 0.000058910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087690 RMS 0.000029767 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00285 0.00285 0.00361 0.01179 0.04271 Eigenvalues --- 0.05438 0.05438 0.05555 0.05555 0.05563 Eigenvalues --- 0.05673 0.05889 0.06628 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16084 0.16538 Eigenvalues --- 0.28847 0.28847 0.29365 0.33874 0.33874 Eigenvalues --- 0.34095 0.34095 0.34212 0.34234 0.34234 Eigenvalues --- 0.34246 0.34246 0.39760 0.53209 RFO step: Lambda=-4.79093887D-07 EMin= 2.85391028D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056428 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.07D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90324 -0.00002 0.00000 -0.00007 -0.00007 2.90317 R2 2.90324 -0.00002 0.00000 -0.00007 -0.00007 2.90317 R3 2.89248 -0.00009 0.00000 -0.00030 -0.00030 2.89218 R4 2.71880 0.00003 0.00000 0.00007 0.00007 2.71887 R5 2.06917 0.00001 0.00000 0.00003 0.00003 2.06921 R6 2.07543 -0.00002 0.00000 -0.00005 -0.00005 2.07538 R7 2.07170 0.00001 0.00000 0.00003 0.00003 2.07172 R8 2.06917 0.00001 0.00000 0.00003 0.00003 2.06921 R9 2.07170 0.00001 0.00000 0.00003 0.00003 2.07172 R10 2.07543 -0.00002 0.00000 -0.00005 -0.00005 2.07538 R11 2.06937 -0.00008 0.00000 -0.00025 -0.00025 2.06912 R12 2.06937 -0.00008 0.00000 -0.00025 -0.00025 2.06912 R13 2.06973 0.00004 0.00000 0.00012 0.00012 2.06985 R14 1.83459 -0.00003 0.00000 -0.00007 -0.00007 1.83453 A1 1.93638 0.00001 0.00000 0.00025 0.00025 1.93662 A2 1.93573 0.00001 0.00000 0.00016 0.00016 1.93589 A3 1.91202 0.00000 0.00000 -0.00013 -0.00013 1.91189 A4 1.93573 0.00001 0.00000 0.00016 0.00016 1.93589 A5 1.91202 0.00000 0.00000 -0.00013 -0.00013 1.91189 A6 1.82891 -0.00002 0.00000 -0.00035 -0.00035 1.82856 A7 1.92394 -0.00003 0.00000 -0.00028 -0.00028 1.92366 A8 1.93312 0.00002 0.00000 0.00019 0.00019 1.93331 A9 1.94700 0.00005 0.00000 0.00034 0.00034 1.94734 A10 1.88674 -0.00001 0.00000 -0.00018 -0.00018 1.88657 A11 1.89432 -0.00002 0.00000 -0.00022 -0.00022 1.89410 A12 1.87687 -0.00001 0.00000 0.00013 0.00013 1.87699 A13 1.92394 -0.00003 0.00000 -0.00028 -0.00028 1.92366 A14 1.94700 0.00005 0.00000 0.00034 0.00034 1.94734 A15 1.93312 0.00002 0.00000 0.00019 0.00019 1.93331 A16 1.89432 -0.00002 0.00000 -0.00022 -0.00022 1.89410 A17 1.88674 -0.00001 0.00000 -0.00018 -0.00018 1.88657 A18 1.87687 -0.00001 0.00000 0.00013 0.00013 1.87699 A19 1.92368 -0.00001 0.00000 0.00001 0.00001 1.92369 A20 1.92368 -0.00001 0.00000 0.00001 0.00001 1.92369 A21 1.93641 0.00008 0.00000 0.00034 0.00034 1.93676 A22 1.88638 0.00005 0.00000 0.00066 0.00066 1.88704 A23 1.89631 -0.00006 0.00000 -0.00051 -0.00051 1.89580 A24 1.89631 -0.00006 0.00000 -0.00051 -0.00051 1.89580 A25 1.87210 -0.00004 0.00000 -0.00022 -0.00022 1.87188 D1 -3.10304 0.00001 0.00000 -0.00060 -0.00060 -3.10364 D2 -1.01572 -0.00001 0.00000 -0.00087 -0.00087 -1.01659 D3 1.07429 0.00002 0.00000 -0.00036 -0.00036 1.07393 D4 1.02061 -0.00002 0.00000 -0.00110 -0.00110 1.01951 D5 3.10793 -0.00003 0.00000 -0.00138 -0.00138 3.10655 D6 -1.08525 0.00000 0.00000 -0.00086 -0.00086 -1.08611 D7 -0.98986 0.00001 0.00000 -0.00069 -0.00069 -0.99055 D8 1.09746 -0.00001 0.00000 -0.00096 -0.00096 1.09650 D9 -3.09572 0.00002 0.00000 -0.00045 -0.00045 -3.09617 D10 3.10304 -0.00001 0.00000 0.00060 0.00060 3.10364 D11 -1.07429 -0.00002 0.00000 0.00036 0.00036 -1.07393 D12 1.01572 0.00001 0.00000 0.00087 0.00087 1.01659 D13 -1.02061 0.00002 0.00000 0.00110 0.00110 -1.01951 D14 1.08525 0.00000 0.00000 0.00086 0.00086 1.08611 D15 -3.10793 0.00003 0.00000 0.00138 0.00138 -3.10655 D16 0.98986 -0.00001 0.00000 0.00069 0.00069 0.99055 D17 3.09572 -0.00002 0.00000 0.00045 0.00045 3.09617 D18 -1.09746 0.00001 0.00000 0.00096 0.00096 -1.09650 D19 -3.10200 -0.00001 0.00000 -0.00014 -0.00014 -3.10214 D20 -1.02127 0.00004 0.00000 0.00069 0.00069 -1.02058 D21 1.07996 0.00001 0.00000 0.00028 0.00028 1.08023 D22 1.02127 -0.00004 0.00000 -0.00069 -0.00069 1.02058 D23 3.10200 0.00001 0.00000 0.00014 0.00014 3.10214 D24 -1.07996 -0.00001 0.00000 -0.00028 -0.00028 -1.08023 D25 -1.04036 -0.00002 0.00000 -0.00041 -0.00041 -1.04078 D26 1.04036 0.00002 0.00000 0.00041 0.00041 1.04078 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.06392 0.00000 0.00000 -0.00007 -0.00007 -1.06399 D29 1.06392 0.00000 0.00000 0.00007 0.00007 1.06399 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001842 0.001800 NO RMS Displacement 0.000564 0.001200 YES Predicted change in Energy=-2.395824D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000208 -0.000156 0.000139 2 6 0 -0.000013 -0.000074 1.536431 3 1 0 1.027546 -0.000756 1.914712 4 1 0 -0.506236 0.893338 1.925911 5 1 0 -0.520191 -0.876836 1.939662 6 6 0 -1.433839 0.055234 -0.549249 7 1 0 -1.418553 0.093600 -1.643447 8 1 0 -2.018296 -0.819048 -0.239520 9 1 0 -1.956654 0.949286 -0.183905 10 6 0 0.747699 -1.218503 -0.546327 11 1 0 0.775257 -1.186214 -1.640436 12 1 0 1.779424 -1.224949 -0.179750 13 1 0 0.260475 -2.149130 -0.236057 14 8 0 0.743840 1.133263 -0.481310 15 1 0 0.297785 1.930770 -0.153516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536292 0.000000 3 H 2.172986 1.094977 0.000000 4 H 2.182429 1.098245 1.775392 0.000000 5 H 2.191050 1.096308 1.778659 1.770282 0.000000 6 C 1.536292 2.531596 3.483196 2.772956 2.810371 7 H 2.172986 3.483196 4.318888 3.769910 3.819354 8 H 2.191050 2.810371 3.819354 3.147647 2.645088 9 H 2.182429 2.772956 3.769910 2.560891 3.147647 10 C 1.530477 2.526168 2.760061 3.484851 2.811480 11 H 2.167848 3.478571 3.756067 4.322684 3.819817 12 H 2.167848 2.758983 2.539830 3.761009 3.146636 13 H 2.177575 2.797858 3.135238 3.810323 2.638546 14 O 1.438763 2.430853 2.665972 2.723044 3.391073 15 H 1.959818 2.583169 2.922484 2.459010 3.596266 6 7 8 9 10 6 C 0.000000 7 H 1.094977 0.000000 8 H 1.096308 1.778659 0.000000 9 H 1.098245 1.775392 1.770282 0.000000 10 C 2.526168 2.760061 2.811480 3.484851 0.000000 11 H 2.758983 2.539830 3.146636 3.761009 1.094933 12 H 3.478571 3.756067 3.819817 4.322684 1.094933 13 H 2.797858 3.135238 2.638546 3.810323 1.095317 14 O 2.430853 2.665972 3.391073 2.723044 2.352668 15 H 2.583169 2.922484 3.596266 2.459010 3.205409 11 12 13 14 15 11 H 0.000000 12 H 1.772980 0.000000 13 H 1.778901 1.778901 0.000000 14 O 2.593171 2.593171 3.326844 0.000000 15 H 3.486331 3.486331 4.080906 0.970790 0.000000 Stoichiometry C4H10O Framework group CS[SG(C2H2O),X(C2H8)] Deg. of freedom 22 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 0.000679 0.014408 0.000000 2 6 0 -0.486516 -0.707111 1.265798 3 1 0 -0.165413 -0.161893 2.159444 4 1 0 -1.582838 -0.770403 1.280446 5 1 0 -0.095671 -1.729810 1.322544 6 6 0 -0.486516 -0.707111 -1.265798 7 1 0 -0.165413 -0.161893 -2.159444 8 1 0 -0.095671 -1.729810 -1.322544 9 1 0 -1.582838 -0.770403 -1.280446 10 6 0 1.525275 0.148443 0.000000 11 1 0 1.856752 0.699021 -0.886490 12 1 0 1.856752 0.699021 0.886490 13 1 0 2.005296 -0.836088 0.000000 14 8 0 -0.486516 1.368173 0.000000 15 1 0 -1.456351 1.325114 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6846485 4.6607126 4.4688493 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.7746469390 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 4.18D-03 NBF= 60 35 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 60 35 Initial guess from the checkpoint file: "/scratch/webmo-13362/379207/Gau-17484.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000012 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") 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") Keep R1 ints in memory in symmetry-blocked form, NReq=15689403. 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) = -233.670971233 A.U. after 7 cycles NFock= 7 Conv=0.19D-08 -V/T= 2.0095 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 -0.000028984 -0.000064384 0.000018218 2 6 -0.000009243 0.000003686 -0.000022139 3 1 0.000006336 0.000001516 0.000006640 4 1 0.000001208 -0.000003639 -0.000000182 5 1 0.000005516 -0.000002527 0.000002876 6 6 0.000017439 0.000002657 0.000016673 7 1 -0.000003888 0.000001910 -0.000008232 8 1 -0.000000769 -0.000002285 -0.000006266 9 1 0.000000513 -0.000003612 -0.000001193 10 6 0.000014348 0.000050011 -0.000008538 11 1 -0.000013123 -0.000005157 0.000003661 12 1 -0.000008248 -0.000005345 0.000010752 13 1 0.000005122 -0.000026249 -0.000004217 14 8 0.000014469 0.000046244 -0.000008721 15 1 -0.000000698 0.000007173 0.000000670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064384 RMS 0.000017128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053509 RMS 0.000009086 Search for a local minimum. Step number 2 out of a maximum of 79 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 DE= -2.61D-07 DEPred=-2.40D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 4.15D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00285 0.00302 0.00361 0.01179 0.04030 Eigenvalues --- 0.05197 0.05435 0.05499 0.05556 0.05562 Eigenvalues --- 0.05581 0.06047 0.06631 0.14586 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16085 0.16294 0.16809 Eigenvalues --- 0.28461 0.28847 0.29301 0.33393 0.33874 Eigenvalues --- 0.33895 0.34095 0.34098 0.34234 0.34237 Eigenvalues --- 0.34246 0.34571 0.40310 0.53319 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.28051843D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12539 -0.12539 Iteration 1 RMS(Cart)= 0.00016730 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.73D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90317 -0.00001 -0.00001 -0.00005 -0.00006 2.90311 R2 2.90317 -0.00001 -0.00001 -0.00005 -0.00006 2.90311 R3 2.89218 -0.00001 -0.00004 -0.00002 -0.00006 2.89212 R4 2.71887 0.00005 0.00001 0.00015 0.00016 2.71902 R5 2.06921 0.00001 0.00000 0.00003 0.00003 2.06924 R6 2.07538 0.00000 -0.00001 -0.00001 -0.00001 2.07537 R7 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 R8 2.06921 0.00001 0.00000 0.00003 0.00003 2.06924 R9 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 R10 2.07538 0.00000 -0.00001 -0.00001 -0.00001 2.07537 R11 2.06912 -0.00001 -0.00003 0.00000 -0.00003 2.06909 R12 2.06912 -0.00001 -0.00003 0.00000 -0.00003 2.06909 R13 2.06985 0.00002 0.00001 0.00006 0.00008 2.06993 R14 1.83453 0.00000 -0.00001 0.00001 0.00000 1.83453 A1 1.93662 0.00001 0.00003 0.00002 0.00006 1.93668 A2 1.93589 0.00000 0.00002 0.00002 0.00004 1.93593 A3 1.91189 -0.00001 -0.00002 -0.00007 -0.00009 1.91180 A4 1.93589 0.00000 0.00002 0.00002 0.00004 1.93593 A5 1.91189 -0.00001 -0.00002 -0.00007 -0.00009 1.91180 A6 1.82856 0.00001 -0.00004 0.00007 0.00003 1.82859 A7 1.92366 0.00000 -0.00003 0.00004 0.00000 1.92366 A8 1.93331 0.00000 0.00002 -0.00003 -0.00001 1.93330 A9 1.94734 0.00001 0.00004 0.00003 0.00007 1.94741 A10 1.88657 0.00000 -0.00002 -0.00003 -0.00005 1.88652 A11 1.89410 0.00000 -0.00003 -0.00002 -0.00005 1.89406 A12 1.87699 0.00000 0.00002 0.00001 0.00002 1.87702 A13 1.92366 0.00000 -0.00003 0.00004 0.00000 1.92366 A14 1.94734 0.00001 0.00004 0.00003 0.00007 1.94741 A15 1.93331 0.00000 0.00002 -0.00003 -0.00001 1.93330 A16 1.89410 0.00000 -0.00003 -0.00002 -0.00005 1.89406 A17 1.88657 0.00000 -0.00002 -0.00003 -0.00005 1.88652 A18 1.87699 0.00000 0.00002 0.00001 0.00002 1.87702 A19 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A20 1.92369 0.00000 0.00000 0.00000 0.00000 1.92369 A21 1.93676 0.00002 0.00004 0.00009 0.00013 1.93688 A22 1.88704 0.00001 0.00008 0.00011 0.00019 1.88723 A23 1.89580 -0.00001 -0.00006 -0.00010 -0.00016 1.89563 A24 1.89580 -0.00001 -0.00006 -0.00010 -0.00016 1.89563 A25 1.87188 0.00001 -0.00003 0.00009 0.00006 1.87194 D1 -3.10364 0.00000 -0.00008 0.00042 0.00035 -3.10329 D2 -1.01659 0.00000 -0.00011 0.00039 0.00028 -1.01631 D3 1.07393 0.00000 -0.00004 0.00040 0.00035 1.07428 D4 1.01951 0.00000 -0.00014 0.00036 0.00022 1.01972 D5 3.10655 0.00000 -0.00017 0.00033 0.00015 3.10670 D6 -1.08611 0.00000 -0.00011 0.00033 0.00023 -1.08589 D7 -0.99055 0.00000 -0.00009 0.00030 0.00021 -0.99033 D8 1.09650 0.00000 -0.00012 0.00027 0.00015 1.09664 D9 -3.09617 0.00000 -0.00006 0.00028 0.00022 -3.09595 D10 3.10364 0.00000 0.00008 -0.00042 -0.00035 3.10329 D11 -1.07393 0.00000 0.00004 -0.00040 -0.00035 -1.07428 D12 1.01659 0.00000 0.00011 -0.00039 -0.00028 1.01631 D13 -1.01951 0.00000 0.00014 -0.00036 -0.00022 -1.01972 D14 1.08611 0.00000 0.00011 -0.00033 -0.00023 1.08589 D15 -3.10655 0.00000 0.00017 -0.00033 -0.00015 -3.10670 D16 0.99055 0.00000 0.00009 -0.00030 -0.00021 0.99033 D17 3.09617 0.00000 0.00006 -0.00028 -0.00022 3.09595 D18 -1.09650 0.00000 0.00012 -0.00027 -0.00015 -1.09664 D19 -3.10214 0.00000 -0.00002 -0.00003 -0.00005 -3.10219 D20 -1.02058 0.00001 0.00009 0.00010 0.00019 -1.02040 D21 1.08023 0.00000 0.00003 0.00003 0.00007 1.08030 D22 1.02058 -0.00001 -0.00009 -0.00010 -0.00019 1.02040 D23 3.10214 0.00000 0.00002 0.00003 0.00005 3.10219 D24 -1.08023 0.00000 -0.00003 -0.00003 -0.00007 -1.08030 D25 -1.04078 0.00000 -0.00005 -0.00007 -0.00012 -1.04090 D26 1.04078 0.00000 0.00005 0.00007 0.00012 1.04090 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.06399 0.00000 -0.00001 0.00003 0.00002 -1.06397 D29 1.06399 0.00000 0.00001 -0.00003 -0.00002 1.06397 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000578 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-1.817214D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5363 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5363 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5305 -DE/DX = 0.0 ! ! R4 R(1,14) 1.4388 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.095 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0982 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0963 -DE/DX = 0.0 ! ! R8 R(6,7) 1.095 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0963 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0982 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0949 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0949 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0953 -DE/DX = 0.0 ! ! R14 R(14,15) 0.9708 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.9604 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.9183 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.5433 -DE/DX = 0.0 ! ! A4 A(6,1,10) 110.9183 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.5433 -DE/DX = 0.0 ! ! A6 A(10,1,14) 104.7686 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.2177 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.7704 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.5742 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.0923 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.5241 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.5438 -DE/DX = 0.0 ! ! A13 A(1,6,7) 110.2177 -DE/DX = 0.0 ! ! A14 A(1,6,8) 111.5742 -DE/DX = 0.0 ! ! A15 A(1,6,9) 110.7704 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.5241 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.0923 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.5438 -DE/DX = 0.0 ! ! A19 A(1,10,11) 110.2191 -DE/DX = 0.0 ! ! A20 A(1,10,12) 110.2191 -DE/DX = 0.0 ! ! A21 A(1,10,13) 110.9679 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.1195 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.6211 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.6211 -DE/DX = 0.0 ! ! A25 A(1,14,15) 107.2507 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -177.8253 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -58.2465 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 61.5316 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 58.4134 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 177.9921 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -62.2298 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -56.7542 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.8246 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -177.3973 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 177.8253 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -61.5316 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 58.2465 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -58.4134 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 62.2298 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -177.9921 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 56.7542 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 177.3973 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.8246 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -177.7394 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -58.4751 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 61.8927 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 58.4751 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 177.7394 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -61.8927 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -59.6321 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 59.6321 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 180.0 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) -60.9622 -DE/DX = 0.0 ! ! D29 D(6,1,14,15) 60.9622 -DE/DX = 0.0 ! ! D30 D(10,1,14,15) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000208 -0.000156 0.000139 2 6 0 -0.000013 -0.000074 1.536431 3 1 0 1.027546 -0.000756 1.914712 4 1 0 -0.506236 0.893338 1.925911 5 1 0 -0.520191 -0.876836 1.939662 6 6 0 -1.433839 0.055234 -0.549249 7 1 0 -1.418553 0.093600 -1.643447 8 1 0 -2.018296 -0.819048 -0.239520 9 1 0 -1.956654 0.949286 -0.183905 10 6 0 0.747699 -1.218503 -0.546327 11 1 0 0.775257 -1.186214 -1.640436 12 1 0 1.779424 -1.224949 -0.179750 13 1 0 0.260475 -2.149130 -0.236057 14 8 0 0.743840 1.133263 -0.481310 15 1 0 0.297785 1.930770 -0.153516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536292 0.000000 3 H 2.172986 1.094977 0.000000 4 H 2.182429 1.098245 1.775392 0.000000 5 H 2.191050 1.096308 1.778659 1.770282 0.000000 6 C 1.536292 2.531596 3.483196 2.772956 2.810371 7 H 2.172986 3.483196 4.318888 3.769910 3.819354 8 H 2.191050 2.810371 3.819354 3.147647 2.645088 9 H 2.182429 2.772956 3.769910 2.560891 3.147647 10 C 1.530477 2.526168 2.760061 3.484851 2.811480 11 H 2.167848 3.478571 3.756067 4.322684 3.819817 12 H 2.167848 2.758983 2.539830 3.761009 3.146636 13 H 2.177575 2.797858 3.135238 3.810323 2.638546 14 O 1.438763 2.430853 2.665972 2.723044 3.391073 15 H 1.959818 2.583169 2.922484 2.459010 3.596266 6 7 8 9 10 6 C 0.000000 7 H 1.094977 0.000000 8 H 1.096308 1.778659 0.000000 9 H 1.098245 1.775392 1.770282 0.000000 10 C 2.526168 2.760061 2.811480 3.484851 0.000000 11 H 2.758983 2.539830 3.146636 3.761009 1.094933 12 H 3.478571 3.756067 3.819817 4.322684 1.094933 13 H 2.797858 3.135238 2.638546 3.810323 1.095317 14 O 2.430853 2.665972 3.391073 2.723044 2.352668 15 H 2.583169 2.922484 3.596266 2.459010 3.205409 11 12 13 14 15 11 H 0.000000 12 H 1.772980 0.000000 13 H 1.778901 1.778901 0.000000 14 O 2.593171 2.593171 3.326844 0.000000 15 H 3.486331 3.486331 4.080906 0.970790 0.000000 Stoichiometry C4H10O Framework group CS[SG(C2H2O),X(C2H8)] Deg. of freedom 22 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 0.000679 0.014408 0.000000 2 6 0 -0.486516 -0.707111 1.265798 3 1 0 -0.165413 -0.161893 2.159444 4 1 0 -1.582838 -0.770403 1.280446 5 1 0 -0.095671 -1.729810 1.322544 6 6 0 -0.486516 -0.707111 -1.265798 7 1 0 -0.165413 -0.161893 -2.159444 8 1 0 -0.095671 -1.729810 -1.322544 9 1 0 -1.582838 -0.770403 -1.280446 10 6 0 1.525275 0.148443 0.000000 11 1 0 1.856752 0.699021 -0.886490 12 1 0 1.856752 0.699021 0.886490 13 1 0 2.005296 -0.836088 0.000000 14 8 0 -0.486516 1.368173 0.000000 15 1 0 -1.456351 1.325114 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6846485 4.6607126 4.4688493 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13292 -10.23853 -10.17342 -10.17341 -10.16827 Alpha occ. eigenvalues -- -1.00762 -0.78174 -0.68761 -0.68647 -0.56268 Alpha occ. eigenvalues -- -0.48301 -0.44607 -0.44338 -0.40775 -0.39428 Alpha occ. eigenvalues -- -0.37625 -0.36425 -0.34856 -0.34339 -0.31221 Alpha occ. eigenvalues -- -0.25930 Alpha virt. eigenvalues -- 0.06603 0.11356 0.12947 0.15292 0.15995 Alpha virt. eigenvalues -- 0.16107 0.16732 0.19495 0.20059 0.21753 Alpha virt. eigenvalues -- 0.22470 0.24392 0.25806 0.25885 0.50510 Alpha virt. eigenvalues -- 0.50629 0.55513 0.57005 0.57587 0.61328 Alpha virt. eigenvalues -- 0.65385 0.68917 0.70253 0.73740 0.74029 Alpha virt. eigenvalues -- 0.84070 0.85892 0.88152 0.89263 0.90009 Alpha virt. eigenvalues -- 0.90299 0.91034 0.93493 0.93854 0.96241 Alpha virt. eigenvalues -- 0.97818 0.98546 1.03769 1.06070 1.18210 Alpha virt. eigenvalues -- 1.36954 1.39045 1.42040 1.44260 1.58055 Alpha virt. eigenvalues -- 1.72650 1.74584 1.75526 1.76868 1.83663 Alpha virt. eigenvalues -- 1.86521 1.89317 1.92313 2.08714 2.10066 Alpha virt. eigenvalues -- 2.14798 2.21707 2.21970 2.22381 2.25252 Alpha virt. eigenvalues -- 2.26547 2.29129 2.35547 2.43170 2.59752 Alpha virt. eigenvalues -- 2.62977 2.71529 2.72570 2.90842 3.77008 Alpha virt. eigenvalues -- 4.18025 4.30080 4.31449 4.62635 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.547768 0.377327 -0.025828 -0.026603 -0.022161 0.377327 2 C 0.377327 5.209207 0.364499 0.358829 0.344706 -0.076862 3 H -0.025828 0.364499 0.559755 -0.030707 -0.026676 0.006154 4 H -0.026603 0.358829 -0.030707 0.593370 -0.029097 -0.006670 5 H -0.022161 0.344706 -0.026676 -0.029097 0.589021 0.000652 6 C 0.377327 -0.076862 0.006154 -0.006670 0.000652 5.209207 7 H -0.025828 0.006154 -0.000195 -0.000089 -0.000137 0.364499 8 H -0.022161 0.000652 -0.000137 0.000134 0.000250 0.344706 9 H -0.026603 -0.006670 -0.000089 0.004491 0.000134 0.358829 10 C 0.394627 -0.067197 -0.006545 0.005819 -0.002131 -0.067197 11 H -0.024290 0.005982 -0.000074 -0.000204 -0.000138 -0.006810 12 H -0.024290 -0.006810 0.004536 -0.000069 0.000292 0.005982 13 H -0.028316 -0.001767 0.000136 -0.000054 0.001515 -0.001767 14 O 0.248100 -0.053130 0.001778 -0.001850 0.003741 -0.053130 15 H -0.022536 -0.005468 -0.000567 0.005060 -0.000123 -0.005468 7 8 9 10 11 12 1 C -0.025828 -0.022161 -0.026603 0.394627 -0.024290 -0.024290 2 C 0.006154 0.000652 -0.006670 -0.067197 0.005982 -0.006810 3 H -0.000195 -0.000137 -0.000089 -0.006545 -0.000074 0.004536 4 H -0.000089 0.000134 0.004491 0.005819 -0.000204 -0.000069 5 H -0.000137 0.000250 0.000134 -0.002131 -0.000138 0.000292 6 C 0.364499 0.344706 0.358829 -0.067197 -0.006810 0.005982 7 H 0.559755 -0.026676 -0.030707 -0.006545 0.004536 -0.000074 8 H -0.026676 0.589021 -0.029097 -0.002131 0.000292 -0.000138 9 H -0.030707 -0.029097 0.593370 0.005819 -0.000069 -0.000204 10 C -0.006545 -0.002131 0.005819 5.147989 0.363933 0.363933 11 H 0.004536 0.000292 -0.000069 0.363933 0.560980 -0.028375 12 H -0.000074 -0.000138 -0.000204 0.363933 -0.028375 0.560980 13 H 0.000136 0.001515 -0.000054 0.360540 -0.028477 -0.028477 14 O 0.001778 0.003741 -0.001850 -0.063026 0.000994 0.000994 15 H -0.000567 -0.000123 0.005060 0.009047 -0.000190 -0.000190 13 14 15 1 C -0.028316 0.248100 -0.022536 2 C -0.001767 -0.053130 -0.005468 3 H 0.000136 0.001778 -0.000567 4 H -0.000054 -0.001850 0.005060 5 H 0.001515 0.003741 -0.000123 6 C -0.001767 -0.053130 -0.005468 7 H 0.000136 0.001778 -0.000567 8 H 0.001515 0.003741 -0.000123 9 H -0.000054 -0.001850 0.005060 10 C 0.360540 -0.063026 0.009047 11 H -0.028477 0.000994 -0.000190 12 H -0.028477 0.000994 -0.000190 13 H 0.585574 0.003435 -0.000330 14 O 0.003435 8.315347 0.225018 15 H -0.000330 0.225018 0.410771 Mulliken charges: 1 1 C 0.303467 2 C -0.449452 3 H 0.153959 4 H 0.127640 5 H 0.140152 6 C -0.449452 7 H 0.153959 8 H 0.140152 9 H 0.127640 10 C -0.436934 11 H 0.151907 12 H 0.151907 13 H 0.136391 14 O -0.631942 15 H 0.380605 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.303467 2 C -0.027700 6 C -0.027700 10 C 0.003271 14 O -0.251337 Electronic spatial extent (au): = 450.0241 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8409 Y= -1.2558 Z= 0.0000 Tot= 1.5113 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.9455 YY= -35.5292 ZZ= -33.1763 XY= -1.3955 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9382 YY= -2.6455 ZZ= -0.2926 XY= -1.3955 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.3114 YYY= 0.5691 ZZZ= 0.0000 XYY= -1.4901 XXY= 6.4543 XXZ= 0.0000 XZZ= 0.5595 YZZ= 3.2382 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -199.5912 YYYY= -176.3814 ZZZZ= -212.3624 XXXY= -15.5365 XXXZ= 0.0000 YYYX= -13.9145 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -57.0361 XXZZ= -70.6904 YYZZ= -65.9633 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.1410 N-N= 1.987746469390D+02 E-N=-9.409752889036D+02 KE= 2.314634987459D+02 Symmetry A' KE= 1.836320886299D+02 Symmetry A" KE= 4.783141011594D+01 B after Tr= 0.000119 0.000023 -0.000081 Rot= 1.000000 0.000019 -0.000001 0.000027 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,6,B8,1,A7,2,D6,0 C,1,B9,2,A8,3,D7,0 H,10,B10,1,A9,2,D8,0 H,10,B11,1,A10,2,D9,0 H,10,B12,1,A11,2,D10,0 O,1,B13,2,A12,3,D11,0 H,14,B14,1,A13,2,D12,0 Variables: B1=1.53629207 B2=1.09497666 B3=1.0982447 B4=1.09630819 B5=1.53629207 B6=1.09497666 B7=1.09630819 B8=1.0982447 B9=1.53047696 B10=1.09493252 B11=1.09493252 B12=1.0953173 B13=1.43876296 B14=0.97078957 A1=110.21772114 A2=110.77038905 A3=111.57416491 A4=110.96041834 A5=110.21772114 A6=111.57416491 A7=110.77038905 A8=110.91829649 A9=110.21912817 A10=110.21912817 A11=110.9679037 A12=109.54330809 A13=107.2507353 D1=119.57878945 D2=-120.64313669 D3=-177.82528391 D4=177.82528391 D5=-61.5315794 D6=58.24649446 D7=58.41335857 D8=-177.73939426 D9=-58.47514735 D10=61.8927292 D11=-56.75415683 D12=-60.9622228 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C4H10O1\BESSELMAN\23-May-201 9\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H10O tert-butanol Cs\\0,1\C,-0.0002080993,-0.000155073,0.0001389484\C,-0.0000132663,-0. 0000731815,1.5364310017\H,1.0275454436,-0.0007552698,1.9147120153\H,-0 .5062363064,0.8933386859,1.925911278\H,-0.5201915023,-0.8768348405,1.9 396620123\C,-1.4338391654,0.0552351858,-0.549249078\H,-1.418553606,0.0 936004989,-1.6434466595\H,-2.0182962161,-0.8190469836,-0.2395196867\H, -1.9566544632,0.9492870826,-0.1839043272\C,0.747698544,-1.2185025413,- 0.5463267995\H,0.7752568608,-1.1862134904,-1.6404361076\H,1.7794236084 ,-1.2249481955,-0.1797492951\H,0.2604742995,-2.1491288093,-0.236057105 1\O,0.7438400895,1.1332637675,-0.4813097778\H,0.2977850749,1.930771255 5,-0.1535154646\\Version=EM64L-G09RevD.01\State=1-A'\HF=-233.6709712\R MSD=1.907e-09\RMSF=1.713e-05\Dipole=-0.4895904,0.0166497,0.3370163\Qua drupole=-1.2689752,1.9401309,-0.6711556,-1.1462794,0.692406,0.8452417\ PG=CS [SG(C2H2O1),X(C2H8)]\\@ A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 0 minutes 22.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 08:51:26 2019. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/379207/Gau-17484.chk" ---------------------- C4H10O tert-butanol Cs ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0002077179,-0.0001559115,0.0001386638 C,0,-0.0000128849,-0.00007402,1.5364307171 H,0,1.027545825,-0.0007561083,1.9147117307 H,0,-0.506235925,0.8933378474,1.9259109934 H,0,-0.5201911209,-0.876835679,1.9396617277 C,0,-1.433838784,0.0552343473,-0.5492493626 H,0,-1.4185532246,0.0935996604,-1.6434469441 H,0,-2.0182958347,-0.8190478221,-0.2395199713 H,0,-1.9566540818,0.9492862441,-0.1839046118 C,0,0.7476989254,-1.2185033798,-0.5463270841 H,0,0.7752572422,-1.1862143289,-1.6404363922 H,0,1.7794239898,-1.224949034,-0.1797495797 H,0,0.2604746809,-2.1491296478,-0.2360573897 O,0,0.7438404709,1.1332629289,-0.4813100625 H,0,0.2977854563,1.930770417,-0.1535157492 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5363 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5363 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5305 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.4388 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.095 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0982 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0963 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.095 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0963 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0982 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0949 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.0949 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.0953 calculate D2E/DX2 analytically ! ! R14 R(14,15) 0.9708 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.9604 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 110.9183 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.5433 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 110.9183 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 109.5433 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 104.7686 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.2177 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 110.7704 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 111.5742 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.0923 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.5241 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 107.5438 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 110.2177 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 111.5742 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 110.7704 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.5241 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.0923 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 107.5438 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 110.2191 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 110.2191 calculate D2E/DX2 analytically ! ! A21 A(1,10,13) 110.9679 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 108.1195 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 108.6211 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 108.6211 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 107.2507 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -177.8253 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -58.2465 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 61.5316 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 58.4134 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) 177.9921 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) -62.2298 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -56.7542 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,4) 62.8246 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,5) -177.3973 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 177.8253 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) -61.5316 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) 58.2465 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) -58.4134 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) 62.2298 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) -177.9921 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,7) 56.7542 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,8) 177.3973 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,9) -62.8246 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) -177.7394 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,12) -58.4751 calculate D2E/DX2 analytically ! ! D21 D(2,1,10,13) 61.8927 calculate D2E/DX2 analytically ! ! D22 D(6,1,10,11) 58.4751 calculate D2E/DX2 analytically ! ! D23 D(6,1,10,12) 177.7394 calculate D2E/DX2 analytically ! ! D24 D(6,1,10,13) -61.8927 calculate D2E/DX2 analytically ! ! D25 D(14,1,10,11) -59.6321 calculate D2E/DX2 analytically ! ! D26 D(14,1,10,12) 59.6321 calculate D2E/DX2 analytically ! ! D27 D(14,1,10,13) 180.0 calculate D2E/DX2 analytically ! ! D28 D(2,1,14,15) -60.9622 calculate D2E/DX2 analytically ! ! D29 D(6,1,14,15) 60.9622 calculate D2E/DX2 analytically ! ! D30 D(10,1,14,15) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.000208 -0.000156 0.000139 2 6 0 -0.000013 -0.000074 1.536431 3 1 0 1.027546 -0.000756 1.914712 4 1 0 -0.506236 0.893338 1.925911 5 1 0 -0.520191 -0.876836 1.939662 6 6 0 -1.433839 0.055234 -0.549249 7 1 0 -1.418553 0.093600 -1.643447 8 1 0 -2.018296 -0.819048 -0.239520 9 1 0 -1.956654 0.949286 -0.183905 10 6 0 0.747699 -1.218503 -0.546327 11 1 0 0.775257 -1.186214 -1.640436 12 1 0 1.779424 -1.224949 -0.179750 13 1 0 0.260475 -2.149130 -0.236057 14 8 0 0.743840 1.133263 -0.481310 15 1 0 0.297785 1.930770 -0.153516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536292 0.000000 3 H 2.172986 1.094977 0.000000 4 H 2.182429 1.098245 1.775392 0.000000 5 H 2.191050 1.096308 1.778659 1.770282 0.000000 6 C 1.536292 2.531596 3.483196 2.772956 2.810371 7 H 2.172986 3.483196 4.318888 3.769910 3.819354 8 H 2.191050 2.810371 3.819354 3.147647 2.645088 9 H 2.182429 2.772956 3.769910 2.560891 3.147647 10 C 1.530477 2.526168 2.760061 3.484851 2.811480 11 H 2.167848 3.478571 3.756067 4.322684 3.819817 12 H 2.167848 2.758983 2.539830 3.761009 3.146636 13 H 2.177575 2.797858 3.135238 3.810323 2.638546 14 O 1.438763 2.430853 2.665972 2.723044 3.391073 15 H 1.959818 2.583169 2.922484 2.459010 3.596266 6 7 8 9 10 6 C 0.000000 7 H 1.094977 0.000000 8 H 1.096308 1.778659 0.000000 9 H 1.098245 1.775392 1.770282 0.000000 10 C 2.526168 2.760061 2.811480 3.484851 0.000000 11 H 2.758983 2.539830 3.146636 3.761009 1.094933 12 H 3.478571 3.756067 3.819817 4.322684 1.094933 13 H 2.797858 3.135238 2.638546 3.810323 1.095317 14 O 2.430853 2.665972 3.391073 2.723044 2.352668 15 H 2.583169 2.922484 3.596266 2.459010 3.205409 11 12 13 14 15 11 H 0.000000 12 H 1.772980 0.000000 13 H 1.778901 1.778901 0.000000 14 O 2.593171 2.593171 3.326844 0.000000 15 H 3.486331 3.486331 4.080906 0.970790 0.000000 Stoichiometry C4H10O Framework group CS[SG(C2H2O),X(C2H8)] Deg. of freedom 22 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 0.000679 0.014408 0.000000 2 6 0 -0.486516 -0.707111 1.265798 3 1 0 -0.165413 -0.161893 2.159444 4 1 0 -1.582838 -0.770403 1.280446 5 1 0 -0.095671 -1.729810 1.322544 6 6 0 -0.486516 -0.707111 -1.265798 7 1 0 -0.165413 -0.161893 -2.159444 8 1 0 -0.095671 -1.729810 -1.322544 9 1 0 -1.582838 -0.770403 -1.280446 10 6 0 1.525275 0.148443 0.000000 11 1 0 1.856752 0.699021 -0.886490 12 1 0 1.856752 0.699021 0.886490 13 1 0 2.005296 -0.836088 0.000000 14 8 0 -0.486516 1.368173 0.000000 15 1 0 -1.456351 1.325114 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6846485 4.6607126 4.4688493 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 60 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.7746469390 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 4.18D-03 NBF= 60 35 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 60 35 Initial guess from the checkpoint file: "/scratch/webmo-13362/379207/Gau-17484.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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=15689403. 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) = -233.670971233 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 95 NBasis= 95 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 95 NOA= 21 NOB= 21 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=15646959. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 4.71D-15 3.03D-09 XBig12= 2.81D+01 1.86D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 4.71D-15 3.03D-09 XBig12= 1.79D+00 3.25D-01. 33 vectors produced by pass 2 Test12= 4.71D-15 3.03D-09 XBig12= 2.02D-02 2.43D-02. 33 vectors produced by pass 3 Test12= 4.71D-15 3.03D-09 XBig12= 7.84D-05 1.36D-03. 33 vectors produced by pass 4 Test12= 4.71D-15 3.03D-09 XBig12= 9.18D-08 4.39D-05. 13 vectors produced by pass 5 Test12= 4.71D-15 3.03D-09 XBig12= 6.25D-11 1.15D-06. 3 vectors produced by pass 6 Test12= 4.71D-15 3.03D-09 XBig12= 4.52D-14 3.80D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 181 with 33 vectors. Isotropic polarizability for W= 0.000000 47.04 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13292 -10.23853 -10.17342 -10.17341 -10.16827 Alpha occ. eigenvalues -- -1.00762 -0.78174 -0.68761 -0.68647 -0.56268 Alpha occ. eigenvalues -- -0.48301 -0.44607 -0.44338 -0.40775 -0.39428 Alpha occ. eigenvalues -- -0.37625 -0.36425 -0.34856 -0.34339 -0.31221 Alpha occ. eigenvalues -- -0.25930 Alpha virt. eigenvalues -- 0.06603 0.11356 0.12947 0.15292 0.15995 Alpha virt. eigenvalues -- 0.16107 0.16732 0.19495 0.20059 0.21753 Alpha virt. eigenvalues -- 0.22470 0.24392 0.25806 0.25885 0.50510 Alpha virt. eigenvalues -- 0.50629 0.55513 0.57005 0.57587 0.61328 Alpha virt. eigenvalues -- 0.65385 0.68917 0.70253 0.73740 0.74029 Alpha virt. eigenvalues -- 0.84070 0.85892 0.88152 0.89263 0.90009 Alpha virt. eigenvalues -- 0.90299 0.91034 0.93493 0.93854 0.96241 Alpha virt. eigenvalues -- 0.97818 0.98546 1.03769 1.06070 1.18210 Alpha virt. eigenvalues -- 1.36954 1.39045 1.42040 1.44260 1.58055 Alpha virt. eigenvalues -- 1.72650 1.74584 1.75526 1.76868 1.83663 Alpha virt. eigenvalues -- 1.86521 1.89317 1.92313 2.08714 2.10066 Alpha virt. eigenvalues -- 2.14798 2.21707 2.21970 2.22381 2.25252 Alpha virt. eigenvalues -- 2.26547 2.29129 2.35547 2.43170 2.59752 Alpha virt. eigenvalues -- 2.62977 2.71529 2.72570 2.90842 3.77008 Alpha virt. eigenvalues -- 4.18025 4.30080 4.31449 4.62635 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.547768 0.377327 -0.025828 -0.026603 -0.022161 0.377327 2 C 0.377327 5.209207 0.364499 0.358829 0.344706 -0.076862 3 H -0.025828 0.364499 0.559755 -0.030707 -0.026676 0.006154 4 H -0.026603 0.358829 -0.030707 0.593370 -0.029097 -0.006670 5 H -0.022161 0.344706 -0.026676 -0.029097 0.589021 0.000652 6 C 0.377327 -0.076862 0.006154 -0.006670 0.000652 5.209207 7 H -0.025828 0.006154 -0.000195 -0.000089 -0.000137 0.364499 8 H -0.022161 0.000652 -0.000137 0.000134 0.000250 0.344706 9 H -0.026603 -0.006670 -0.000089 0.004491 0.000134 0.358829 10 C 0.394627 -0.067197 -0.006545 0.005819 -0.002131 -0.067197 11 H -0.024290 0.005982 -0.000074 -0.000204 -0.000138 -0.006810 12 H -0.024290 -0.006810 0.004536 -0.000069 0.000292 0.005982 13 H -0.028316 -0.001767 0.000136 -0.000054 0.001515 -0.001767 14 O 0.248100 -0.053130 0.001778 -0.001850 0.003741 -0.053130 15 H -0.022536 -0.005468 -0.000567 0.005060 -0.000123 -0.005468 7 8 9 10 11 12 1 C -0.025828 -0.022161 -0.026603 0.394627 -0.024290 -0.024290 2 C 0.006154 0.000652 -0.006670 -0.067197 0.005982 -0.006810 3 H -0.000195 -0.000137 -0.000089 -0.006545 -0.000074 0.004536 4 H -0.000089 0.000134 0.004491 0.005819 -0.000204 -0.000069 5 H -0.000137 0.000250 0.000134 -0.002131 -0.000138 0.000292 6 C 0.364499 0.344706 0.358829 -0.067197 -0.006810 0.005982 7 H 0.559755 -0.026676 -0.030707 -0.006545 0.004536 -0.000074 8 H -0.026676 0.589021 -0.029097 -0.002131 0.000292 -0.000138 9 H -0.030707 -0.029097 0.593370 0.005819 -0.000069 -0.000204 10 C -0.006545 -0.002131 0.005819 5.147988 0.363933 0.363933 11 H 0.004536 0.000292 -0.000069 0.363933 0.560980 -0.028375 12 H -0.000074 -0.000138 -0.000204 0.363933 -0.028375 0.560980 13 H 0.000136 0.001515 -0.000054 0.360540 -0.028477 -0.028477 14 O 0.001778 0.003741 -0.001850 -0.063026 0.000994 0.000994 15 H -0.000567 -0.000123 0.005060 0.009047 -0.000190 -0.000190 13 14 15 1 C -0.028316 0.248100 -0.022536 2 C -0.001767 -0.053130 -0.005468 3 H 0.000136 0.001778 -0.000567 4 H -0.000054 -0.001850 0.005060 5 H 0.001515 0.003741 -0.000123 6 C -0.001767 -0.053130 -0.005468 7 H 0.000136 0.001778 -0.000567 8 H 0.001515 0.003741 -0.000123 9 H -0.000054 -0.001850 0.005060 10 C 0.360540 -0.063026 0.009047 11 H -0.028477 0.000994 -0.000190 12 H -0.028477 0.000994 -0.000190 13 H 0.585574 0.003435 -0.000330 14 O 0.003435 8.315347 0.225018 15 H -0.000330 0.225018 0.410771 Mulliken charges: 1 1 C 0.303467 2 C -0.449452 3 H 0.153959 4 H 0.127640 5 H 0.140152 6 C -0.449452 7 H 0.153959 8 H 0.140152 9 H 0.127640 10 C -0.436934 11 H 0.151907 12 H 0.151907 13 H 0.136391 14 O -0.631942 15 H 0.380605 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.303467 2 C -0.027700 6 C -0.027700 10 C 0.003271 14 O -0.251337 APT charges: 1 1 C 0.538100 2 C 0.015006 3 H -0.019732 4 H -0.039689 5 H -0.019471 6 C 0.015006 7 H -0.019732 8 H -0.019471 9 H -0.039689 10 C 0.033942 11 H -0.017399 12 H -0.017399 13 H -0.016475 14 O -0.612316 15 H 0.219318 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.538100 2 C -0.063886 6 C -0.063886 10 C -0.017330 14 O -0.392998 Electronic spatial extent (au): = 450.0241 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8409 Y= -1.2558 Z= 0.0000 Tot= 1.5113 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.9455 YY= -35.5292 ZZ= -33.1763 XY= -1.3955 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9382 YY= -2.6455 ZZ= -0.2926 XY= -1.3955 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.3114 YYY= 0.5691 ZZZ= 0.0000 XYY= -1.4901 XXY= 6.4543 XXZ= 0.0000 XZZ= 0.5595 YZZ= 3.2381 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -199.5912 YYYY= -176.3814 ZZZZ= -212.3624 XXXY= -15.5366 XXXZ= 0.0000 YYYX= -13.9145 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -57.0361 XXZZ= -70.6904 YYZZ= -65.9633 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.1410 N-N= 1.987746469390D+02 E-N=-9.409752895436D+02 KE= 2.314634988699D+02 Symmetry A' KE= 1.836320887351D+02 Symmetry A" KE= 4.783141013474D+01 Exact polarizability: 49.164 -0.072 45.634 0.000 0.000 46.327 Approx polarizability: 64.516 -1.437 64.333 0.000 0.000 58.836 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 --- -0.0010 0.0009 0.0014 14.4177 19.2050 21.9355 Low frequencies --- 210.5197 262.2105 274.9554 Diagonal vibrational polarizability: 2.0087382 4.4401687 33.1689758 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 -- 210.5071 262.2074 274.9540 Red. masses -- 1.0134 1.0566 1.0498 Frc consts -- 0.0265 0.0428 0.0468 IR Inten -- 1.9187 5.5014 0.0522 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.01 -0.03 0.03 0.01 0.01 -0.02 -0.01 3 1 -0.22 0.17 -0.01 0.20 -0.12 0.02 0.32 -0.27 0.02 4 1 0.01 -0.24 -0.12 -0.04 0.31 0.12 -0.01 0.33 0.16 5 1 0.23 0.10 0.15 -0.29 -0.07 -0.11 -0.31 -0.16 -0.24 6 6 0.00 -0.01 0.01 0.03 -0.03 0.01 0.01 -0.02 0.01 7 1 0.22 -0.17 -0.01 -0.20 0.12 0.02 0.32 -0.27 -0.02 8 1 -0.23 -0.10 0.15 0.29 0.07 -0.11 -0.31 -0.16 0.24 9 1 -0.01 0.24 -0.12 0.04 -0.31 0.12 -0.01 0.33 -0.16 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.05 0.00 11 1 -0.06 0.35 0.19 -0.06 0.31 0.17 -0.02 0.06 0.00 12 1 0.06 -0.35 0.19 0.06 -0.31 0.17 -0.02 0.06 0.00 13 1 0.00 0.00 -0.43 0.00 0.00 -0.38 0.04 0.07 0.00 14 8 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 15 1 0.00 0.00 0.13 0.00 0.00 0.21 -0.01 -0.01 0.00 4 5 6 A" A' A" Frequencies -- 315.5530 339.0016 342.1779 Red. masses -- 1.0907 2.3188 2.2084 Frc consts -- 0.0640 0.1570 0.1523 IR Inten -- 76.6255 1.3504 29.3034 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.03 -0.02 0.00 0.00 0.00 -0.04 2 6 -0.04 0.03 -0.02 0.09 0.11 0.12 0.13 -0.04 -0.02 3 1 -0.11 0.06 -0.01 0.29 0.21 -0.02 0.23 -0.09 -0.02 4 1 -0.05 0.01 -0.08 0.09 0.21 0.33 0.13 -0.11 0.13 5 1 -0.04 0.03 0.04 0.02 0.09 0.20 0.20 -0.02 -0.13 6 6 0.04 -0.03 -0.02 0.09 0.11 -0.12 -0.13 0.04 -0.02 7 1 0.11 -0.06 -0.01 0.29 0.21 0.02 -0.23 0.09 -0.02 8 1 0.04 -0.03 0.04 0.02 0.09 -0.20 -0.20 0.02 -0.13 9 1 0.05 -0.01 -0.08 0.09 0.21 -0.33 -0.13 0.11 0.13 10 6 0.00 0.00 -0.04 -0.02 -0.14 0.00 0.00 0.00 0.19 11 1 -0.01 -0.15 -0.14 0.07 -0.20 0.00 0.20 0.03 0.28 12 1 0.01 0.15 -0.14 0.07 -0.20 0.00 -0.20 -0.03 0.28 13 1 0.00 0.00 0.11 -0.17 -0.21 0.00 0.00 0.00 0.27 14 8 0.00 0.00 0.02 -0.14 -0.06 0.00 0.00 0.00 -0.17 15 1 0.00 0.00 0.92 -0.14 -0.19 0.00 0.00 0.00 0.50 7 8 9 A' A' A" Frequencies -- 413.3154 459.4760 465.4349 Red. masses -- 2.1708 2.5298 2.9468 Frc consts -- 0.2185 0.3147 0.3761 IR Inten -- 0.4465 8.9777 12.8004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.14 0.00 0.14 0.07 0.00 0.00 0.00 -0.16 2 6 0.08 -0.06 -0.07 -0.04 0.04 -0.11 0.07 0.14 -0.11 3 1 0.11 -0.22 0.02 -0.20 -0.04 -0.01 0.15 0.34 -0.26 4 1 0.09 -0.23 0.04 -0.05 0.15 -0.37 0.06 0.22 -0.02 5 1 0.24 -0.01 -0.34 -0.16 0.00 -0.09 0.03 0.14 0.09 6 6 0.08 -0.06 0.07 -0.04 0.04 0.11 -0.07 -0.14 -0.11 7 1 0.11 -0.22 -0.02 -0.20 -0.04 0.01 -0.15 -0.34 -0.26 8 1 0.24 -0.01 0.34 -0.16 0.00 0.09 -0.03 -0.14 0.09 9 1 0.09 -0.23 -0.04 -0.05 0.15 0.37 -0.06 -0.22 -0.02 10 6 -0.06 -0.11 0.00 0.19 -0.05 0.00 0.00 0.00 0.08 11 1 0.10 -0.22 -0.01 0.31 -0.13 -0.01 0.25 0.05 0.21 12 1 0.10 -0.22 0.01 0.31 -0.13 0.01 -0.25 -0.05 0.21 13 1 -0.33 -0.25 0.00 0.01 -0.14 0.00 0.00 0.00 0.18 14 8 -0.06 0.16 0.00 -0.17 -0.04 0.00 0.00 0.00 0.22 15 1 -0.06 0.17 0.00 -0.16 -0.37 0.00 0.00 0.00 -0.09 10 11 12 A' A" A' Frequencies -- 750.0746 917.1352 931.4388 Red. masses -- 3.7748 1.6766 1.7847 Frc consts -- 1.2513 0.8309 0.9122 IR Inten -- 2.0384 0.0000 3.6068 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 0.13 0.09 0.11 0.00 2 6 -0.09 -0.12 0.22 0.03 0.12 -0.06 0.03 -0.02 0.09 3 1 -0.10 -0.17 0.26 -0.05 -0.19 0.17 -0.20 -0.14 0.25 4 1 -0.09 -0.16 0.24 0.05 -0.07 -0.18 0.02 0.09 -0.23 5 1 -0.07 -0.12 0.19 0.15 0.14 -0.46 -0.15 -0.09 0.09 6 6 -0.09 -0.12 -0.22 -0.03 -0.12 -0.06 0.03 -0.02 -0.09 7 1 -0.10 -0.17 -0.26 0.05 0.19 0.17 -0.20 -0.14 -0.25 8 1 -0.07 -0.12 -0.19 -0.15 -0.14 -0.46 -0.15 -0.09 -0.09 9 1 -0.09 -0.16 -0.24 -0.05 0.07 -0.18 0.02 0.09 0.23 10 6 0.25 0.03 0.00 0.00 0.00 0.06 -0.13 0.08 0.00 11 1 0.32 -0.01 0.00 -0.30 -0.05 -0.08 0.13 -0.13 -0.04 12 1 0.32 -0.01 0.00 0.30 0.05 -0.08 0.13 -0.13 0.04 13 1 0.21 0.00 0.00 0.00 0.00 -0.10 -0.62 -0.16 0.00 14 8 -0.07 0.18 0.00 0.00 0.00 0.02 0.04 -0.06 0.00 15 1 -0.07 0.13 0.00 0.00 0.00 -0.03 0.04 -0.10 0.00 13 14 15 A' A" A' Frequencies -- 941.6165 971.3392 1040.5920 Red. masses -- 2.5490 1.2033 1.3636 Frc consts -- 1.3316 0.6689 0.8700 IR Inten -- 36.6360 0.0021 11.0865 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.15 0.00 0.00 0.00 -0.01 -0.07 -0.03 0.00 2 6 0.07 -0.06 -0.02 0.06 0.02 0.04 0.00 -0.06 -0.06 3 1 -0.08 0.13 -0.08 -0.23 -0.16 0.25 0.10 0.23 -0.27 4 1 0.05 0.25 -0.28 0.05 0.10 -0.37 -0.01 0.11 0.08 5 1 -0.22 -0.15 0.35 -0.14 -0.06 -0.04 -0.05 -0.05 0.24 6 6 0.07 -0.06 0.02 -0.06 -0.02 0.04 0.00 -0.06 0.06 7 1 -0.08 0.13 0.08 0.23 0.16 0.25 0.10 0.23 0.27 8 1 -0.22 -0.15 -0.35 0.14 0.06 -0.04 -0.05 -0.05 -0.24 9 1 0.05 0.25 0.28 -0.05 -0.10 -0.37 -0.01 0.11 -0.08 10 6 -0.11 -0.06 0.00 0.00 0.00 -0.08 0.04 0.11 0.00 11 1 -0.24 0.03 0.01 0.37 0.08 0.12 0.31 -0.13 -0.04 12 1 -0.24 0.03 -0.01 -0.37 -0.08 0.12 0.31 -0.13 0.04 13 1 0.09 0.04 0.00 0.00 0.00 0.15 -0.40 -0.11 0.00 14 8 -0.07 0.21 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 -0.07 0.01 0.00 0.00 0.00 -0.01 -0.01 0.36 0.00 16 17 18 A" A' A' Frequencies -- 1057.8959 1175.6973 1256.3174 Red. masses -- 1.4071 1.4420 2.6136 Frc consts -- 0.9278 1.1743 2.4305 IR Inten -- 1.8551 53.8848 50.2392 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.13 -0.03 0.00 -0.05 0.32 0.00 2 6 0.09 -0.05 -0.04 0.07 0.03 0.03 0.02 -0.10 -0.02 3 1 -0.10 0.15 -0.09 -0.16 -0.07 0.17 -0.07 0.18 -0.14 4 1 0.07 0.28 -0.31 0.06 0.11 -0.31 0.00 0.20 0.10 5 1 -0.20 -0.13 0.30 -0.11 -0.04 -0.06 -0.10 -0.11 0.36 6 6 -0.09 0.05 -0.04 0.07 0.03 -0.03 0.02 -0.10 0.02 7 1 0.10 -0.15 -0.09 -0.16 -0.07 -0.17 -0.07 0.18 0.14 8 1 0.20 0.13 0.30 -0.11 -0.04 0.06 -0.10 -0.11 -0.36 9 1 -0.07 -0.28 -0.31 0.06 0.11 0.31 0.00 0.20 -0.10 10 6 0.00 0.00 0.08 0.05 -0.03 0.00 0.01 -0.12 0.00 11 1 -0.32 -0.07 -0.08 0.00 0.03 0.02 -0.20 0.19 0.10 12 1 0.32 0.07 -0.08 0.00 0.03 -0.02 -0.20 0.19 -0.10 13 1 0.00 0.00 -0.11 0.19 0.04 0.00 0.39 0.09 0.00 14 8 0.00 0.00 -0.03 -0.03 -0.05 0.00 0.02 -0.06 0.00 15 1 0.00 0.00 0.00 -0.06 0.74 0.00 0.02 -0.05 0.00 19 20 21 A" A' A" Frequencies -- 1273.1499 1387.8566 1424.8469 Red. masses -- 2.7120 1.5256 1.2735 Frc consts -- 2.5899 1.7313 1.5233 IR Inten -- 26.2671 34.9396 9.3277 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.34 0.18 0.02 0.00 0.00 0.00 0.04 2 6 -0.02 -0.02 -0.09 -0.05 0.01 -0.02 0.03 0.04 -0.09 3 1 0.15 0.23 -0.30 0.11 -0.13 0.02 -0.16 -0.31 0.21 4 1 -0.01 0.16 0.04 -0.03 -0.06 0.15 0.03 -0.16 0.35 5 1 0.14 0.06 0.02 0.12 0.07 0.11 -0.15 -0.01 0.39 6 6 0.02 0.02 -0.09 -0.05 0.01 0.02 -0.03 -0.04 -0.09 7 1 -0.15 -0.23 -0.30 0.11 -0.13 -0.02 0.16 0.31 0.21 8 1 -0.14 -0.06 0.02 0.12 0.07 -0.11 0.15 0.01 0.39 9 1 0.01 -0.16 0.04 -0.03 -0.06 -0.15 -0.03 0.16 0.35 10 6 0.00 0.00 -0.13 0.03 -0.02 0.00 0.00 0.00 -0.01 11 1 0.36 0.16 0.12 -0.31 0.07 -0.06 0.00 0.03 0.01 12 1 -0.36 -0.16 0.12 -0.31 0.07 0.06 0.00 -0.03 0.01 13 1 0.00 0.00 0.30 -0.24 -0.14 0.00 0.00 0.00 0.06 14 8 0.00 0.00 -0.03 -0.05 -0.05 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 -0.07 0.70 0.00 0.00 0.00 -0.01 22 23 24 A' A' A" Frequencies -- 1431.9606 1453.0859 1504.3521 Red. masses -- 1.3989 1.2470 1.0482 Frc consts -- 1.6901 1.5513 1.3977 IR Inten -- 21.1873 2.2914 0.0096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 2 6 0.05 0.04 -0.06 -0.01 -0.04 0.06 0.02 0.01 0.01 3 1 -0.19 -0.16 0.15 0.06 0.27 -0.16 -0.05 0.20 -0.08 4 1 0.05 -0.15 0.21 -0.02 0.15 -0.22 0.03 -0.27 0.04 5 1 -0.23 -0.06 0.21 0.10 -0.01 -0.30 -0.32 -0.13 -0.16 6 6 0.05 0.04 0.06 -0.01 -0.04 -0.06 -0.02 -0.01 0.01 7 1 -0.19 -0.16 -0.15 0.06 0.27 0.16 0.05 -0.20 -0.08 8 1 -0.23 -0.06 -0.21 0.10 -0.01 0.30 0.32 0.13 -0.16 9 1 0.05 -0.15 -0.21 -0.02 0.15 0.22 -0.03 0.27 0.04 10 6 0.11 0.02 0.00 0.10 0.01 0.00 0.00 0.00 -0.04 11 1 -0.32 0.02 -0.15 -0.33 0.08 -0.11 -0.22 0.24 0.04 12 1 -0.32 0.02 0.15 -0.33 0.08 0.11 0.22 -0.24 0.04 13 1 -0.34 -0.19 0.00 -0.34 -0.20 0.00 0.00 0.00 0.49 14 8 0.02 0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 15 1 0.02 -0.24 0.00 0.01 -0.12 0.00 0.00 0.00 0.00 25 26 27 A" A' A" Frequencies -- 1512.0130 1516.3177 1528.2318 Red. masses -- 1.0470 1.0440 1.0594 Frc consts -- 1.4103 1.4143 1.4578 IR Inten -- 0.0413 0.0064 2.3181 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 -0.05 2 6 0.03 -0.03 -0.01 0.00 0.02 0.01 -0.02 -0.02 0.00 3 1 -0.46 0.19 0.04 0.24 0.01 -0.08 -0.03 -0.15 0.09 4 1 0.00 0.24 0.35 0.01 -0.30 -0.18 -0.03 0.30 -0.01 5 1 0.04 -0.02 -0.25 -0.21 -0.06 0.06 0.31 0.11 0.08 6 6 -0.03 0.03 -0.01 0.00 0.02 -0.01 0.02 0.02 0.00 7 1 0.46 -0.19 0.04 0.24 0.01 0.08 0.03 0.15 0.09 8 1 -0.04 0.02 -0.25 -0.21 -0.06 -0.06 -0.31 -0.11 0.08 9 1 0.00 -0.24 0.35 0.01 -0.30 0.18 0.03 -0.30 -0.01 10 6 0.00 0.00 0.01 0.00 -0.04 0.00 0.00 0.00 -0.03 11 1 0.04 -0.04 -0.01 0.10 0.37 0.28 -0.26 0.25 0.03 12 1 -0.04 0.04 -0.01 0.10 0.37 -0.28 0.26 -0.25 0.03 13 1 0.00 0.00 -0.09 -0.22 -0.13 0.00 0.00 0.00 0.51 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 28 29 30 A' A' A" Frequencies -- 1535.1444 1546.5492 3035.4813 Red. masses -- 1.0835 1.0592 1.0381 Frc consts -- 1.5045 1.4926 5.6356 IR Inten -- 4.3186 6.2927 17.0559 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 2 6 0.02 0.01 0.02 0.02 -0.01 -0.01 -0.02 -0.02 0.02 3 1 -0.14 0.30 -0.11 -0.35 0.09 0.06 -0.10 -0.16 -0.24 4 1 0.03 -0.29 0.16 0.00 0.20 0.29 0.52 0.02 0.00 5 1 -0.35 -0.15 -0.26 0.07 0.01 -0.18 -0.14 0.33 -0.01 6 6 0.02 0.01 -0.02 0.02 -0.01 0.01 0.02 0.02 0.02 7 1 -0.14 0.30 0.11 -0.35 0.09 -0.06 0.10 0.16 -0.24 8 1 -0.35 -0.15 0.26 0.07 0.01 0.18 0.14 -0.33 -0.01 9 1 0.03 -0.29 -0.16 0.00 0.20 -0.29 -0.52 -0.02 0.00 10 6 -0.02 0.01 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 11 1 -0.02 -0.14 -0.09 0.13 0.31 0.25 0.00 0.00 0.00 12 1 -0.02 -0.14 0.09 0.13 0.31 -0.25 0.00 0.00 0.00 13 1 0.13 0.08 0.00 -0.19 -0.11 0.00 0.00 0.00 0.00 14 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.15 0.00 0.00 0.04 0.00 0.00 0.00 0.00 31 32 33 A' A' A" Frequencies -- 3041.1108 3058.6846 3098.0227 Red. masses -- 1.0378 1.0354 1.0993 Frc consts -- 5.6547 5.7074 6.2165 IR Inten -- 36.1172 8.1139 3.1777 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.02 0.02 0.01 0.00 0.00 -0.06 0.03 -0.02 3 1 -0.10 -0.16 -0.25 0.02 0.03 0.05 0.05 0.11 0.16 4 1 0.50 0.02 0.00 -0.13 -0.01 0.00 0.45 0.03 0.00 5 1 -0.13 0.33 -0.01 0.02 -0.06 0.00 0.17 -0.47 0.02 6 6 -0.02 -0.02 -0.02 0.01 0.00 0.00 0.06 -0.03 -0.02 7 1 -0.10 -0.16 0.25 0.02 0.03 -0.05 -0.05 -0.11 0.16 8 1 -0.13 0.33 0.01 0.02 -0.06 0.00 -0.17 0.47 0.02 9 1 0.50 0.02 0.00 -0.13 -0.01 0.00 -0.45 -0.03 0.00 10 6 -0.01 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 11 1 0.03 0.06 -0.10 0.16 0.28 -0.45 0.00 0.01 -0.01 12 1 0.03 0.06 0.10 0.16 0.28 0.45 0.00 -0.01 -0.01 13 1 0.06 -0.12 0.00 0.24 -0.52 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A' A" A' Frequencies -- 3105.3635 3124.7640 3125.4755 Red. masses -- 1.0985 1.1030 1.1026 Frc consts -- 6.2412 6.3455 6.3461 IR Inten -- 62.6894 5.0895 4.5752 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.06 -0.02 0.02 -0.01 -0.05 -0.04 -0.01 -0.04 -0.03 3 1 -0.06 -0.12 -0.19 0.17 0.28 0.46 0.15 0.25 0.40 4 1 -0.46 -0.03 0.01 0.10 0.00 -0.01 0.09 0.00 -0.01 5 1 -0.16 0.45 -0.02 -0.12 0.30 -0.02 -0.11 0.26 -0.02 6 6 0.06 -0.02 -0.02 0.01 0.05 -0.04 -0.01 -0.04 0.03 7 1 -0.06 -0.12 0.19 -0.17 -0.28 0.46 0.15 0.25 -0.40 8 1 -0.16 0.45 0.02 0.12 -0.30 -0.02 -0.11 0.26 0.02 9 1 -0.46 -0.03 -0.01 -0.10 0.00 -0.01 0.09 0.00 0.01 10 6 0.00 0.01 0.00 0.00 0.00 0.03 0.00 0.05 0.00 11 1 -0.02 -0.03 0.04 0.08 0.13 -0.21 -0.07 -0.11 0.20 12 1 -0.02 -0.03 -0.04 -0.08 -0.13 -0.21 -0.07 -0.11 -0.20 13 1 0.02 -0.04 0.00 0.00 0.00 0.01 0.20 -0.42 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A" A' A' Frequencies -- 3132.5401 3133.3733 3726.8613 Red. masses -- 1.1025 1.1025 1.0659 Frc consts -- 6.3744 6.3776 8.7224 IR Inten -- 40.6505 57.4251 4.0314 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 0.00 3 1 -0.07 -0.11 -0.18 -0.10 -0.16 -0.26 0.00 0.00 0.00 4 1 -0.05 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 5 1 0.04 -0.10 0.01 0.09 -0.23 0.02 0.00 0.00 0.00 6 6 -0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 7 1 0.07 0.11 -0.18 -0.10 -0.16 0.26 0.00 0.00 0.00 8 1 -0.04 0.10 0.01 0.09 -0.23 -0.02 0.00 0.00 0.00 9 1 0.05 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.09 -0.01 0.08 0.00 0.00 0.00 0.00 11 1 0.20 0.34 -0.53 -0.10 -0.16 0.28 0.00 0.00 0.00 12 1 -0.20 -0.34 -0.53 -0.10 -0.16 -0.28 0.00 0.00 0.00 13 1 0.00 0.00 0.02 0.28 -0.59 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -1.00 -0.03 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 74.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 385.245811 387.224310 403.849199 X 0.879602 0.000000 -0.475710 Y 0.475710 0.000000 0.879602 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22483 0.22368 0.21447 Rotational constants (GHZ): 4.68465 4.66071 4.46885 Zero-point vibrational energy 357802.6 (Joules/Mol) 85.51687 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 302.87 377.26 395.60 454.01 487.75 (Kelvin) 492.32 594.67 661.08 669.66 1079.19 1319.55 1340.13 1354.77 1397.54 1497.18 1522.07 1691.56 1807.56 1831.78 1996.81 2050.03 2060.27 2090.66 2164.42 2175.45 2181.64 2198.78 2208.73 2225.14 4367.38 4375.47 4400.76 4457.36 4467.92 4495.83 4496.86 4507.02 4508.22 5362.12 Zero-point correction= 0.136280 (Hartree/Particle) Thermal correction to Energy= 0.142966 Thermal correction to Enthalpy= 0.143910 Thermal correction to Gibbs Free Energy= 0.107333 Sum of electronic and zero-point Energies= -233.534691 Sum of electronic and thermal Energies= -233.528005 Sum of electronic and thermal Enthalpies= -233.527061 Sum of electronic and thermal Free Energies= -233.563638 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.712 24.729 76.982 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.823 Rotational 0.889 2.981 25.602 Vibrational 87.935 18.767 12.557 Vibration 1 0.643 1.825 2.039 Vibration 2 0.670 1.742 1.647 Vibration 3 0.677 1.720 1.565 Vibration 4 0.703 1.644 1.333 Vibration 5 0.719 1.598 1.217 Vibration 6 0.721 1.591 1.202 Vibration 7 0.777 1.441 0.915 Vibration 8 0.817 1.340 0.768 Vibration 9 0.823 1.327 0.750 Q Log10(Q) Ln(Q) Total Bot 0.426814D-49 -49.369762 -113.678077 Total V=0 0.206283D+14 13.314463 30.657683 Vib (Bot) 0.193859D-61 -61.712515 -142.098316 Vib (Bot) 1 0.943322D+00 -0.025340 -0.058348 Vib (Bot) 2 0.739949D+00 -0.130798 -0.301174 Vib (Bot) 3 0.701099D+00 -0.154221 -0.355106 Vib (Bot) 4 0.597299D+00 -0.223808 -0.515337 Vib (Bot) 5 0.548086D+00 -0.261151 -0.601323 Vib (Bot) 6 0.541908D+00 -0.266075 -0.612659 Vib (Bot) 7 0.426992D+00 -0.369580 -0.850990 Vib (Bot) 8 0.370339D+00 -0.431401 -0.993337 Vib (Bot) 9 0.363792D+00 -0.439147 -1.011173 Vib (V=0) 0.936936D+01 0.971710 2.237445 Vib (V=0) 1 0.156764D+01 0.195246 0.449572 Vib (V=0) 2 0.139304D+01 0.143964 0.331490 Vib (V=0) 3 0.136113D+01 0.133899 0.308313 Vib (V=0) 4 0.127895D+01 0.106854 0.246041 Vib (V=0) 5 0.124189D+01 0.094083 0.216633 Vib (V=0) 6 0.123734D+01 0.092488 0.212961 Vib (V=0) 7 0.115751D+01 0.063526 0.146273 Vib (V=0) 8 0.112221D+01 0.050076 0.115304 Vib (V=0) 9 0.111834D+01 0.048574 0.111846 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250580D+08 7.398947 17.036704 Rotational 0.878631D+05 4.943806 11.383535 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028991 -0.000064403 0.000018222 2 6 -0.000009250 0.000003684 -0.000022124 3 1 0.000006339 0.000001516 0.000006637 4 1 0.000001209 -0.000003639 -0.000000185 5 1 0.000005519 -0.000002522 0.000002871 6 6 0.000017422 0.000002655 0.000016674 7 1 -0.000003884 0.000001910 -0.000008234 8 1 -0.000000763 -0.000002280 -0.000006267 9 1 0.000000516 -0.000003612 -0.000001193 10 6 0.000014353 0.000049998 -0.000008541 11 1 -0.000013124 -0.000005154 0.000003662 12 1 -0.000008250 -0.000005342 0.000010753 13 1 0.000005122 -0.000026243 -0.000004217 14 8 0.000014480 0.000046262 -0.000008728 15 1 -0.000000698 0.000007170 0.000000670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064403 RMS 0.000017130 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053529 RMS 0.000009087 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 --- 0.00208 0.00304 0.00349 0.00395 0.03954 Eigenvalues --- 0.04596 0.04607 0.04620 0.04776 0.04793 Eigenvalues --- 0.04822 0.06303 0.06553 0.11875 0.12036 Eigenvalues --- 0.12481 0.12640 0.13104 0.14202 0.14605 Eigenvalues --- 0.15038 0.15248 0.16956 0.18211 0.19489 Eigenvalues --- 0.26991 0.27687 0.28979 0.33238 0.33405 Eigenvalues --- 0.33802 0.33953 0.34104 0.34122 0.34559 Eigenvalues --- 0.34586 0.34804 0.36232 0.50040 Angle between quadratic step and forces= 63.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015247 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.63D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90317 -0.00001 0.00000 -0.00008 -0.00008 2.90310 R2 2.90317 -0.00001 0.00000 -0.00008 -0.00008 2.90310 R3 2.89218 -0.00001 0.00000 -0.00007 -0.00007 2.89211 R4 2.71887 0.00005 0.00000 0.00022 0.00022 2.71909 R5 2.06921 0.00001 0.00000 0.00003 0.00003 2.06923 R6 2.07538 0.00000 0.00000 -0.00001 -0.00001 2.07537 R7 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 R8 2.06921 0.00001 0.00000 0.00003 0.00003 2.06923 R9 2.07172 0.00000 0.00000 0.00000 0.00000 2.07172 R10 2.07538 0.00000 0.00000 -0.00001 -0.00001 2.07537 R11 2.06912 -0.00001 0.00000 -0.00002 -0.00002 2.06910 R12 2.06912 -0.00001 0.00000 -0.00002 -0.00002 2.06910 R13 2.06985 0.00002 0.00000 0.00008 0.00008 2.06993 R14 1.83453 0.00000 0.00000 0.00001 0.00001 1.83453 A1 1.93662 0.00001 0.00000 0.00008 0.00008 1.93670 A2 1.93589 0.00000 0.00000 0.00006 0.00006 1.93595 A3 1.91189 -0.00001 0.00000 -0.00010 -0.00010 1.91179 A4 1.93589 0.00000 0.00000 0.00006 0.00006 1.93595 A5 1.91189 -0.00001 0.00000 -0.00010 -0.00010 1.91179 A6 1.82856 0.00001 0.00000 0.00000 0.00000 1.82855 A7 1.92366 0.00000 0.00000 0.00001 0.00001 1.92367 A8 1.93331 0.00000 0.00000 0.00000 0.00000 1.93330 A9 1.94734 0.00001 0.00000 0.00007 0.00007 1.94740 A10 1.88657 0.00000 0.00000 -0.00004 -0.00004 1.88653 A11 1.89410 0.00000 0.00000 -0.00004 -0.00004 1.89406 A12 1.87699 0.00000 0.00000 0.00001 0.00001 1.87700 A13 1.92366 0.00000 0.00000 0.00001 0.00001 1.92367 A14 1.94734 0.00001 0.00000 0.00007 0.00007 1.94740 A15 1.93331 0.00000 0.00000 0.00000 0.00000 1.93330 A16 1.89410 0.00000 0.00000 -0.00004 -0.00004 1.89406 A17 1.88657 0.00000 0.00000 -0.00004 -0.00004 1.88653 A18 1.87699 0.00000 0.00000 0.00001 0.00001 1.87700 A19 1.92369 0.00000 0.00000 0.00002 0.00002 1.92371 A20 1.92369 0.00000 0.00000 0.00002 0.00002 1.92371 A21 1.93676 0.00002 0.00000 0.00009 0.00009 1.93684 A22 1.88704 0.00001 0.00000 0.00016 0.00016 1.88720 A23 1.89580 -0.00001 0.00000 -0.00015 -0.00015 1.89565 A24 1.89580 -0.00001 0.00000 -0.00015 -0.00015 1.89565 A25 1.87188 0.00001 0.00000 0.00000 0.00000 1.87188 D1 -3.10364 0.00000 0.00000 0.00033 0.00033 -3.10331 D2 -1.01659 0.00000 0.00000 0.00028 0.00028 -1.01631 D3 1.07393 0.00000 0.00000 0.00034 0.00034 1.07427 D4 1.01951 0.00000 0.00000 0.00015 0.00015 1.01966 D5 3.10655 0.00000 0.00000 0.00011 0.00011 3.10666 D6 -1.08611 0.00000 0.00000 0.00016 0.00016 -1.08595 D7 -0.99055 0.00000 0.00000 0.00018 0.00018 -0.99036 D8 1.09650 0.00000 0.00000 0.00014 0.00014 1.09663 D9 -3.09617 0.00000 0.00000 0.00019 0.00019 -3.09598 D10 3.10364 0.00000 0.00000 -0.00033 -0.00033 3.10331 D11 -1.07393 0.00000 0.00000 -0.00034 -0.00034 -1.07427 D12 1.01659 0.00000 0.00000 -0.00028 -0.00028 1.01631 D13 -1.01951 0.00000 0.00000 -0.00015 -0.00015 -1.01966 D14 1.08611 0.00000 0.00000 -0.00016 -0.00016 1.08595 D15 -3.10655 0.00000 0.00000 -0.00011 -0.00011 -3.10666 D16 0.99055 0.00000 0.00000 -0.00018 -0.00018 0.99036 D17 3.09617 0.00000 0.00000 -0.00019 -0.00019 3.09598 D18 -1.09650 0.00000 0.00000 -0.00014 -0.00014 -1.09663 D19 -3.10214 0.00000 0.00000 -0.00002 -0.00002 -3.10216 D20 -1.02058 0.00001 0.00000 0.00021 0.00021 -1.02038 D21 1.08023 0.00000 0.00000 0.00009 0.00009 1.08033 D22 1.02058 -0.00001 0.00000 -0.00021 -0.00021 1.02038 D23 3.10214 0.00000 0.00000 0.00002 0.00002 3.10216 D24 -1.08023 0.00000 0.00000 -0.00009 -0.00009 -1.08033 D25 -1.04078 0.00000 0.00000 -0.00011 -0.00011 -1.04089 D26 1.04078 0.00000 0.00000 0.00011 0.00011 1.04089 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -1.06399 0.00000 0.00000 0.00002 0.00002 -1.06397 D29 1.06399 0.00000 0.00000 -0.00002 -0.00002 1.06397 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000536 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-1.893082D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5363 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5363 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5305 -DE/DX = 0.0 ! ! R4 R(1,14) 1.4388 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.095 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0982 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0963 -DE/DX = 0.0 ! ! R8 R(6,7) 1.095 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0963 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0982 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0949 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0949 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0953 -DE/DX = 0.0 ! ! R14 R(14,15) 0.9708 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.9604 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.9183 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.5433 -DE/DX = 0.0 ! ! A4 A(6,1,10) 110.9183 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.5433 -DE/DX = 0.0 ! ! A6 A(10,1,14) 104.7686 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.2177 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.7704 -DE/DX = 0.0 ! ! A9 A(1,2,5) 111.5742 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.0923 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.5241 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.5438 -DE/DX = 0.0 ! ! A13 A(1,6,7) 110.2177 -DE/DX = 0.0 ! ! A14 A(1,6,8) 111.5742 -DE/DX = 0.0 ! ! A15 A(1,6,9) 110.7704 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.5241 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.0923 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.5438 -DE/DX = 0.0 ! ! A19 A(1,10,11) 110.2191 -DE/DX = 0.0 ! ! A20 A(1,10,12) 110.2191 -DE/DX = 0.0 ! ! A21 A(1,10,13) 110.9679 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.1195 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.6211 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.6211 -DE/DX = 0.0 ! ! A25 A(1,14,15) 107.2507 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -177.8253 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -58.2465 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 61.5316 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 58.4134 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 177.9921 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -62.2298 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -56.7542 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.8246 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -177.3973 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 177.8253 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -61.5316 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 58.2465 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -58.4134 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 62.2298 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -177.9921 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 56.7542 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 177.3973 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.8246 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -177.7394 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -58.4751 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 61.8927 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 58.4751 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 177.7394 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -61.8927 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -59.6321 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 59.6321 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 180.0 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) -60.9622 -DE/DX = 0.0 ! ! D29 D(6,1,14,15) 60.9622 -DE/DX = 0.0 ! ! D30 D(10,1,14,15) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C4H10O1\BESSELMAN\23-May-201 9\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C4H10O tert-butanol Cs\\0,1\C,-0.0002077179,-0.0001559115,0.00013 86638\C,-0.0000128849,-0.00007402,1.5364307171\H,1.027545825,-0.000756 1083,1.9147117307\H,-0.506235925,0.8933378474,1.9259109934\H,-0.520191 1209,-0.876835679,1.9396617277\C,-1.433838784,0.0552343473,-0.54924936 26\H,-1.4185532246,0.0935996604,-1.6434469441\H,-2.0182958347,-0.81904 78221,-0.2395199713\H,-1.9566540818,0.9492862441,-0.1839046118\C,0.747 6989254,-1.2185033798,-0.5463270841\H,0.7752572422,-1.1862143289,-1.64 04363922\H,1.7794239898,-1.224949034,-0.1797495797\H,0.2604746809,-2.1 491296478,-0.2360573897\O,0.7438404709,1.1332629289,-0.4813100625\H,0. 2977854563,1.930770417,-0.1535157492\\Version=EM64L-G09RevD.01\State=1 -A'\HF=-233.6709712\RMSD=1.180e-09\RMSF=1.713e-05\ZeroPoint=0.1362798\ Thermal=0.1429658\Dipole=-0.4895905,0.0166495,0.3370164\DipoleDeriv=0. 5105536,0.1582556,-0.0012155,0.1437981,0.6027817,-0.0962013,-0.0015989 ,-0.1061402,0.5009655,0.0587237,-0.0139356,-0.044997,0.0030494,0.07699 41,-0.0382506,0.0095044,0.0492588,-0.0906991,-0.1202971,0.0038989,-0.0 888749,0.0025018,0.0628007,-0.0012785,-0.0539603,-0.0002855,-0.0016991 ,0.0067656,0.0920896,0.0480042,0.0917382,-0.1136548,-0.0835797,0.02549 88,-0.0401417,-0.0121789,0.0116453,-0.0837745,0.0453119,-0.0819169,-0. 0793663,0.0769575,0.0232168,0.0450423,0.0093079,-0.0598764,-0.0462768, -0.0373571,0.043423,0.0768607,0.0135283,-0.0890295,-0.0006394,0.028034 4,0.0309752,0.0023049,0.0041371,0.0039889,0.0625797,0.0057848,-0.03076 98,0.0049892,-0.1527503,-0.0176568,-0.074099,0.0121694,-0.1040143,-0.0 788436,0.0444484,0.0335204,0.0570749,0.0380874,-0.0299064,0.0680743,0. 0107858,0.1076759,-0.1132887,-0.0610183,0.0343321,-0.0774733,0.024127, 0.0395787,0.0805683,0.0139168,0.0215276,0.0155216,-0.0158918,0.0123511 ,-0.05648,0.0467259,0.0559736,0.0169831,-0.0015541,0.013547,0.0449725, 0.0047836,0.019354,-0.0248088,-0.1531423,-0.1313741,0.0355103,-0.05202 26,0.0074183,0.044773,-0.0126967,-0.0737668,-0.0047787,0.0344049,0.006 0417,-0.0905254,0.0351468,-0.0526297,-0.0928145,0.0321111,0.0361517,0. 0581629,0.0373484,-0.5779799,-0.287202,-0.0274445,-0.2836924,-0.676135 4,0.1931897,-0.0273514,0.1956025,-0.5828327,0.2168334,0.1381282,0.0839 937,0.083585,0.1668194,-0.0618865,0.0825473,-0.0993829,0.274301\Polar= 46.4617391,-1.2621583,48.2254767,-0.1263765,0.9180408,46.4378189\PG=CS [SG(C2H2O1),X(C2H8)]\NImag=0\\0.49965976,-0.03232287,0.50386378,0.000 14560,0.02229355,0.50160946,-0.07942397,0.00248708,-0.00875072,0.59082 428,0.00484932,-0.07751511,-0.01395596,0.00382586,0.58075059,-0.005651 80,-0.00435992,-0.17721228,0.00176897,-0.00210253,0.46734252,-0.001616 75,-0.00062048,0.00086592,-0.28645824,0.00063842,-0.08471446,0.3093608 5,-0.00071581,-0.00141649,0.00034212,0.00052178,-0.04990266,-0.0005805 5,-0.00089493,0.04838650,-0.03431193,-0.00077524,-0.01229293,-0.082385 41,0.00031701,-0.07782193,0.09226508,0.00097440,0.08477504,-0.00125131 ,-0.00016132,-0.00019372,-0.10496158,0.09777268,0.04007743,-0.01280463 ,0.02614151,0.01124844,0.10922706,-0.00047802,-0.00279279,0.00154432,0 .09693377,-0.22067970,-0.07172838,-0.00060647,0.00061057,0.00098441,-0 .10826304,0.23848908,0.01639447,-0.02994977,-0.01197166,0.04042759,-0. 07106048,-0.07905188,-0.00433647,0.01017221,0.00373174,-0.04491333,0.0 7967239,0.08625333,-0.00189286,0.00085538,-0.00097921,-0.10874476,-0.1 0033467,0.04455993,-0.01277805,-0.02534469,0.01217642,0.00801361,0.013 10713,-0.00699639,0.11374648,0.00046359,-0.00110783,-0.00127209,-0.100 40919,-0.21844255,0.07611498,0.00093768,0.00125474,-0.00137515,-0.0132 8114,-0.02086558,0.00985699,0.11132370,0.23578741,0.01568823,0.0266881 3,-0.00423875,0.04346155,0.07450533,-0.08440850,-0.00442468,-0.0102554 6,0.00414355,-0.00661086,-0.00928792,0.00423424,-0.04953307,-0.0832367 5,0.08819239,-0.15928128,0.00829600,-0.03623306,-0.00192347,0.00239602 ,-0.00711643,0.00125926,0.00008583,0.00188349,0.00036562,0.00019530,0. 00160150,-0.00024081,-0.00021512,0.00004199,0.48225875,0.01820727,-0.0 7813563,0.00205412,0.00091227,0.00298529,-0.00180995,-0.00011672,0.000 05668,0.00012055,-0.00088717,-0.00000938,-0.00055001,0.00002837,-0.000 21965,-0.00004502,0.00721197,0.58065090,-0.03900651,0.00089565,-0.0967 3445,-0.03470264,0.00141248,-0.01803358,-0.00073247,0.00003620,-0.0069 7942,-0.00035746,0.00027206,0.00156928,-0.00013173,-0.00005705,0.00103 903,-0.03984053,-0.00166365,0.57600774,0.00027157,0.00166767,-0.033523 43,-0.00630551,0.00003998,-0.00102330,0.00000159,-0.00004692,-0.002197 44,-0.00000978,-0.00025993,0.00008939,0.00005213,0.00023556,0.00015519 ,-0.04869821,-0.00041801,0.00891171,0.05182027,-0.00067550,-0.00150912 ,0.00183324,0.00028528,0.00005419,-0.00008692,-0.00002297,0.00062242,0 .00014263,-0.00005044,0.00026735,0.00037178,0.00005498,0.00015559,-0.0 0035256,0.00046175,-0.05021337,0.00906148,-0.00107640,0.04878371,0.001 58975,0.00127423,-0.01408862,-0.00362739,0.00013661,0.00058782,-0.0001 6288,0.00002931,-0.00090016,0.00014748,0.00003743,0.00033108,0.0001917 1,-0.00000518,0.00029017,0.00660289,0.00868854,-0.31527125,-0.00665934 ,-0.00992444,0.34191841,-0.00943100,-0.02485347,0.01212152,0.00090455, 0.00000681,0.00048779,0.00015430,0.00034198,0.00019726,-0.00002454,0.0 0011254,-0.00005404,0.00014647,0.00034146,-0.00094488,-0.12232058,-0.1 0934595,0.03801018,-0.00057327,0.00052262,0.00025209,0.13052421,0.0016 9958,-0.00015260,-0.00040250,-0.00006275,-0.00022640,0.00020495,0.0000 8104,0.00015032,-0.00022443,-0.00013090,0.00000677,0.00006191,0.000144 36,0.00054871,-0.00026299,-0.11091429,-0.21766953,0.06032489,0.0010334 0,0.00023508,-0.00009114,0.12184420,0.23495081,-0.00385218,-0.01037784 ,0.00234416,0.00030577,-0.00002229,-0.00009957,0.00023164,0.00006770,0 .00019326,-0.00006653,-0.00005751,-0.00003979,-0.00055749,0.00000878,- 0.00044256,0.03906499,0.06080513,-0.07160570,0.01756369,0.02720844,-0. 00704157,-0.04280988,-0.06725129,0.07225126,-0.01535760,0.02780735,0.0 1172641,0.00099780,0.00010415,0.00184190,0.00019581,-0.00036957,0.0001 6545,0.00026395,-0.00057618,-0.00088248,0.00000227,-0.00010290,-0.0000 4946,-0.10437237,0.09711213,0.04065863,-0.00073807,-0.00010060,0.00031 163,0.00924151,-0.01445701,-0.00725571,0.11374535,-0.00109973,-0.00382 668,-0.00061135,-0.00020553,-0.00003310,-0.00036037,-0.00013453,0.0002 7452,0.00023068,0.00000290,0.00050398,0.00065834,0.00009602,0.00000629 ,-0.00008070,0.09744813,-0.22067494,-0.07096953,-0.00164949,0.00164512 ,0.00056614,0.01282913,-0.02081133,-0.00959853,-0.10862036,0.23850992, -0.00563674,0.01079249,0.00316853,-0.00009657,0.00099296,0.00096081,0. 00022421,-0.00008610,0.00011833,-0.00029247,-0.00020676,-0.00016969,-0 .00005021,0.00010399,-0.00006611,0.04029514,-0.07198316,-0.07964586,0. 01514616,-0.02807469,-0.00936936,-0.00544683,0.00815568,0.00295209,-0. 04318736,0.07933958,0.08171419,-0.10880117,0.05102069,0.02091492,-0.00 013158,0.00172001,0.00299545,0.00042241,-0.00088796,-0.00134783,0.0003 9605,-0.00073145,-0.00082866,-0.00013279,0.00016388,0.00001489,-0.0214 7445,0.02826843,0.00990760,0.00151186,-0.00019936,0.00099291,0.0010405 3,0.00030046,0.00043946,-0.00587008,0.00069891,-0.00193502,0.56327054, 0.04050552,-0.13726081,-0.02935528,0.00254779,0.00001189,-0.00717217,0 .00009193,0.00001944,0.00089240,-0.00051421,0.00118856,0.00177440,-0.0 0032515,-0.00014155,0.00052079,0.00832712,-0.00120336,-0.00022960,-0.0 0080418,0.00002583,-0.00044027,-0.00064842,-0.00013610,0.00010002,-0.0 0154977,0.00118265,-0.00004088,0.04605040,0.52558608,0.02063608,-0.036 58407,-0.09550252,0.01742319,-0.02941403,-0.01780923,0.00058219,-0.000 20552,0.00140588,0.00043959,-0.00076733,-0.00690952,-0.00002779,-0.000 30700,0.00121681,-0.00502700,0.00887242,0.00474890,-0.00092716,0.00091 549,0.00031004,0.00044402,-0.00006070,0.00003804,-0.00325714,0.0011043 2,-0.00063748,0.01994112,-0.03337933,0.57590714,-0.00169107,-0.0015278 3,0.01799125,-0.00157315,0.00285585,0.00041237,0.00027681,0.00014318,0 .00028299,0.00049049,0.00028377,0.00117982,-0.00001043,0.00004558,-0.0 0036032,0.00069542,-0.00056602,0.00126746,-0.00037711,0.00041599,-0.00 039299,-0.00009315,0.00002037,0.00005848,0.00017580,-0.00017239,-0.000 32309,-0.05000743,0.00005313,0.00364033,0.05037512,0.00034028,0.000524 74,-0.02856016,0.00249508,-0.00463165,-0.00076411,-0.00003184,-0.00007 339,0.00024513,0.00026247,0.00005532,-0.00187491,0.00023212,0.00016714 ,-0.00004527,-0.00117400,0.00072991,-0.00038955,0.00038428,0.00009449, 0.00041607,0.00002406,-0.00000170,0.00013794,-0.00029044,-0.00000407,0 .00012436,-0.00060152,-0.04933229,0.01229908,-0.00229213,0.05030463,0. 00005592,0.00155524,-0.01395617,0.00176402,-0.00294748,0.00065732,-0.0 0000472,0.00015739,0.00031491,0.00013175,-0.00021513,-0.00084038,-0.00 008308,0.00014655,0.00027378,-0.00084986,0.00064746,0.00032640,0.00061 734,-0.00015922,0.00076970,-0.00002120,-0.00008235,0.00001506,-0.00004 437,-0.00005724,0.00037858,0.00493719,0.00983312,-0.31491874,-0.006210 03,-0.01045830,0.34187974,-0.01779525,-0.00132468,-0.00617373,0.000212 98,-0.00075818,-0.00102414,0.00054806,0.00025182,0.00096918,0.00046956 ,-0.00002283,0.00007556,-0.00001222,0.00008408,0.00001148,-0.00022733, 0.00358559,0.00230985,0.00020838,-0.00010144,-0.00003285,0.00038564,-0 .00012809,0.00005950,-0.00105445,0.00034682,-0.00045941,-0.28410486,-0 .00028898,-0.08496977,0.00237447,-0.00017078,0.00049425,0.30884493,0.0 2680190,-0.00047986,0.00996011,-0.00008398,0.00069599,0.00125734,-0.00 026001,0.00012430,-0.00052177,-0.00022448,-0.00001282,0.00022142,-0.00 012305,0.00000140,-0.00006970,0.00146771,-0.00462217,-0.00225622,-0.00 025625,-0.00005519,-0.00007296,0.00012758,0.00017728,-0.00019131,0.001 85042,-0.00000607,0.00041150,-0.00277761,-0.04888683,-0.00058365,0.001 57060,-0.00074407,0.00068432,-0.00081227,0.04980587,0.01255699,0.00046 492,0.00315261,0.00109494,0.00026586,0.00084276,-0.00005556,-0.0003201 5,-0.00018528,-0.00021164,0.00018324,0.00009358,0.00008577,0.00001074, -0.00006897,0.00089248,-0.00177684,-0.00069798,0.00024611,-0.00021197, 0.00036514,-0.00020601,-0.00007912,-0.00013244,0.00062796,-0.00022926, 0.00076595,-0.08634999,-0.00027858,-0.08126678,-0.03187662,-0.00060006 ,-0.00968912,0.09310573,0.00236626,0.08390869,0.00700437,0.01217937,-0 .00628695,0.00012789,-0.00041923,-0.00014131,-0.00001649,-0.00009393,0 .00011113,-0.00000755,-0.00000431,-0.00030471,0.00026253,0.00010373,0. 00013566,0.00026273,-0.00008005,-0.00022969,-0.00004711,0.00006968,-0. 00007408,-0.00038885,0.00032147,0.00002490,0.00027945,-0.00021583,0.00 001844,-0.10390546,-0.10135797,0.03474043,-0.00078116,0.00094923,-0.00 023520,-0.01195881,-0.02645616,0.01034410,0.10907401,-0.01544967,-0.01 768961,0.01022120,-0.00069796,0.00043984,0.00083634,0.00007644,-0.0000 3531,-0.00004082,0.00024474,0.00037280,0.00002182,0.00038368,0.0004765 0,-0.00081545,-0.00102347,0.00043911,0.00037382,0.00006212,-0.00004103 ,-0.00005622,0.00092416,0.00044822,-0.00006153,0.00007667,0.00038702,- 0.00021902,-0.09877673,-0.23900756,0.06287884,0.00056595,0.00031784,0. 00025512,0.00043251,0.00139675,-0.00097425,0.11016138,0.25981213,-0.00 701963,-0.00877272,0.00198249,-0.00029787,-0.00006178,0.00014573,-0.00 006214,-0.00010750,-0.00003658,-0.00007959,0.00023117,0.00017838,0.000 27674,-0.00028232,-0.00036123,-0.00010555,0.00043176,0.00001162,0.0001 0350,0.00012238,-0.00000025,-0.00009277,0.00001212,0.00031842,-0.00019 232,-0.00005607,-0.00012283,0.03480888,0.06465335,-0.07167665,0.015353 94,0.02861331,-0.00705935,-0.00454216,-0.01111099,0.00303939,-0.039108 18,-0.07011323,0.07296300,-0.11670310,-0.01973687,0.03427679,-0.003792 01,-0.01188927,0.00776726,0.00181322,0.00039181,0.00114206,-0.00030558 ,-0.00010046,-0.00163686,0.00181244,0.00044559,0.00231488,-0.02837112, -0.04159634,0.01496653,0.00308925,0.00039189,0.00096956,-0.00945186,-0 .00041472,-0.00333353,0.00335692,-0.00007989,0.00109776,0.00903487,0.0 1045776,-0.00420503,0.00031203,-0.00010844,-0.00049209,0.00191373,-0.0 0063815,-0.00043504,-0.00082824,0.00373576,0.00105135,0.27185284,-0.06 190624,-0.14896328,0.04036033,-0.00982296,-0.01584475,0.01076613,0.000 97919,0.00002426,-0.00109026,-0.00068412,0.00261629,-0.00066967,0.0000 0266,0.00172590,0.00362956,-0.01320930,-0.01453163,0.00418342,0.001234 21,0.00001253,-0.00064105,-0.00303677,0.00189309,-0.00120585,0.0003695 9,0.00256941,0.00096311,-0.01854028,-0.04669910,0.01144068,-0.00119913 ,0.00211831,0.00059304,-0.00098274,0.00212802,0.00099549,0.00380994,-0 .00576487,-0.00278683,-0.08953897,0.54847245,0.03315853,0.01137049,-0. 08857559,0.02524977,0.03971850,-0.01776450,0.00049502,-0.00038772,0.00 385529,-0.00032500,-0.00001505,0.00313406,0.00100409,0.00104012,-0.009 72746,-0.00170841,-0.00383344,0.00550150,0.00165451,-0.00036073,0.0025 9100,-0.00210401,-0.00072347,0.00136966,-0.00021765,0.00021624,-0.0004 8155,-0.00497401,-0.00849437,0.00570891,-0.00106512,0.00066372,0.00159 842,0.00009993,-0.00006189,-0.00001299,0.00105332,-0.00273584,-0.00023 969,-0.14731075,0.07448086,0.16427035,0.00630965,-0.02376603,-0.005901 57,0.00024676,-0.00080775,-0.00023967,-0.00035816,0.00047589,-0.000198 89,0.00013861,0.00041018,0.00018461,-0.00022401,-0.00013652,0.00009939 ,0.00206784,-0.00231576,-0.00103093,-0.00020600,0.00002451,-0.00010848 ,-0.00011394,0.00066287,0.00012687,-0.00086631,0.00075583,0.00064600,- 0.00124844,-0.00254495,0.00056695,-0.00016662,-0.00001838,-0.00005994, 0.00019518,-0.00018625,0.00018078,0.00092269,-0.00071557,-0.00009420,- 0.13373340,0.19252493,0.09498977,0.12703613,0.01978039,-0.03353872,-0. 01445163,0.00127347,0.00233814,-0.00021484,-0.00011674,-0.00009591,0.0 0012046,-0.00022749,0.00024956,0.00129357,-0.00010085,0.00065350,-0.00 089202,0.00064633,0.00241779,-0.00099440,-0.00014603,-0.00007759,0.000 08291,0.00081006,0.00058736,0.00043814,-0.00125348,0.00027730,-0.00027 304,-0.00570790,-0.00534685,0.00379081,-0.00019692,0.00047479,0.000047 47,-0.00011083,0.00047741,0.00018372,0.00103267,-0.00155184,-0.0007726 4,0.14868031,-0.32975664,-0.11087744,-0.16436300,0.36289170,-0.0047468 0,0.01548487,0.00231570,-0.00163521,0.00221578,0.00166450,-0.00017067, 0.00016365,-0.00032170,0.00100591,-0.00064692,-0.00054278,0.00006434,- 0.00074660,-0.00007639,0.00049836,0.00004208,-0.00023624,-0.00015694,- 0.00048493,-0.00049217,0.00016677,0.00041844,-0.00012032,-0.00024549,- 0.00015225,0.00043440,0.00048308,0.00161640,-0.00061480,0.00004153,0.0 0019277,0.00024985,0.00007657,-0.00003247,-0.00011457,-0.00004784,0.00 042921,0.00085754,0.09382709,-0.14101895,-0.07122741,-0.08916071,0.122 51893,0.06822438\\0.00002899,0.00006440,-0.00001822,0.00000925,-0.0000 0368,0.00002212,-0.00000634,-0.00000152,-0.00000664,-0.00000121,0.0000 0364,0.00000019,-0.00000552,0.00000252,-0.00000287,-0.00001742,-0.0000 0265,-0.00001667,0.00000388,-0.00000191,0.00000823,0.00000076,0.000002 28,0.00000627,-0.00000052,0.00000361,0.00000119,-0.00001435,-0.0000500 0,0.00000854,0.00001312,0.00000515,-0.00000366,0.00000825,0.00000534,- 0.00001075,-0.00000512,0.00002624,0.00000422,-0.00001448,-0.00004626,0 .00000873,0.00000070,-0.00000717,-0.00000067\\\@ YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 0 days 0 hours 1 minutes 35.2 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 08:53:01 2019.