Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/611589/Gau-8665.inp" -scrdir="/scratch/webmo-13362/611589/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 8666. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 12-May-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- C5H12O 3-methyl-2-butanol ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 C 7 B7 2 A6 1 D5 0 H 8 B8 7 A7 2 D6 0 H 8 B9 7 A8 2 D7 0 H 8 B10 7 A9 2 D8 0 O 7 B11 2 A10 1 D9 0 H 12 B12 7 A11 2 D10 0 H 7 B13 2 A12 1 D11 0 H 2 B14 1 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.53251 B2 1.53278 B3 1.09067 B4 1.09284 B5 1.09353 B6 1.53835 B7 1.52644 B8 1.09423 B9 1.09117 B10 1.09225 B11 1.43648 B12 0.96321 B13 1.09932 B14 1.09576 B15 1.09357 B16 1.09349 B17 1.09242 A1 111.50863 A2 111.10553 A3 110.24666 A4 111.69141 A5 111.6777 A6 115.43035 A7 110.27101 A8 111.19914 A9 111.40844 A10 106.32509 A11 108.76067 A12 107.0616 A13 107.73776 A14 111.69432 A15 111.7456 A16 110.44911 D1 178.16121 D2 -62.04028 D3 57.08692 D4 127.82915 D5 -180. D6 178.02577 D7 -62.25284 D8 59.16951 D9 56.74054 D10 177.41231 D11 -59.20243 D12 -117.75639 D13 179.25033 D14 -59.78217 D15 59.50765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5325 estimate D2E/DX2 ! ! R2 R(1,16) 1.0936 estimate D2E/DX2 ! ! R3 R(1,17) 1.0935 estimate D2E/DX2 ! ! R4 R(1,18) 1.0924 estimate D2E/DX2 ! ! R5 R(2,3) 1.5328 estimate D2E/DX2 ! ! R6 R(2,7) 1.5384 estimate D2E/DX2 ! ! R7 R(2,15) 1.0958 estimate D2E/DX2 ! ! R8 R(3,4) 1.0907 estimate D2E/DX2 ! ! R9 R(3,5) 1.0928 estimate D2E/DX2 ! ! R10 R(3,6) 1.0935 estimate D2E/DX2 ! ! R11 R(7,8) 1.5264 estimate D2E/DX2 ! ! R12 R(7,12) 1.4365 estimate D2E/DX2 ! ! R13 R(7,14) 1.0993 estimate D2E/DX2 ! ! R14 R(8,9) 1.0942 estimate D2E/DX2 ! ! R15 R(8,10) 1.0912 estimate D2E/DX2 ! ! R16 R(8,11) 1.0923 estimate D2E/DX2 ! ! R17 R(12,13) 0.9632 estimate D2E/DX2 ! ! A1 A(2,1,16) 111.6943 estimate D2E/DX2 ! ! A2 A(2,1,17) 111.7456 estimate D2E/DX2 ! ! A3 A(2,1,18) 110.4491 estimate D2E/DX2 ! ! A4 A(16,1,17) 107.8864 estimate D2E/DX2 ! ! A5 A(16,1,18) 107.624 estimate D2E/DX2 ! ! A6 A(17,1,18) 107.2378 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.5086 estimate D2E/DX2 ! ! A8 A(1,2,7) 111.6777 estimate D2E/DX2 ! ! A9 A(1,2,15) 107.7378 estimate D2E/DX2 ! ! A10 A(3,2,7) 113.2543 estimate D2E/DX2 ! ! A11 A(3,2,15) 107.5167 estimate D2E/DX2 ! ! A12 A(7,2,15) 104.6732 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.1055 estimate D2E/DX2 ! ! A14 A(2,3,5) 110.2467 estimate D2E/DX2 ! ! A15 A(2,3,6) 111.6914 estimate D2E/DX2 ! ! A16 A(4,3,5) 108.0807 estimate D2E/DX2 ! ! A17 A(4,3,6) 108.3208 estimate D2E/DX2 ! ! A18 A(5,3,6) 107.2433 estimate D2E/DX2 ! ! A19 A(2,7,8) 115.4304 estimate D2E/DX2 ! ! A20 A(2,7,12) 106.3251 estimate D2E/DX2 ! ! A21 A(2,7,14) 107.0616 estimate D2E/DX2 ! ! A22 A(8,7,12) 110.7702 estimate D2E/DX2 ! ! A23 A(8,7,14) 108.4246 estimate D2E/DX2 ! ! A24 A(12,7,14) 108.5958 estimate D2E/DX2 ! ! A25 A(7,8,9) 110.271 estimate D2E/DX2 ! ! A26 A(7,8,10) 111.1991 estimate D2E/DX2 ! ! A27 A(7,8,11) 111.4084 estimate D2E/DX2 ! ! A28 A(9,8,10) 107.958 estimate D2E/DX2 ! ! A29 A(9,8,11) 107.1589 estimate D2E/DX2 ! ! A30 A(10,8,11) 108.6951 estimate D2E/DX2 ! ! A31 A(7,12,13) 108.7607 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 179.2503 estimate D2E/DX2 ! ! D2 D(16,1,2,7) -52.9205 estimate D2E/DX2 ! ! D3 D(16,1,2,15) 61.4939 estimate D2E/DX2 ! ! D4 D(17,1,2,3) -59.7822 estimate D2E/DX2 ! ! D5 D(17,1,2,7) 68.047 estimate D2E/DX2 ! ! D6 D(17,1,2,15) -177.5386 estimate D2E/DX2 ! ! D7 D(18,1,2,3) 59.5076 estimate D2E/DX2 ! ! D8 D(18,1,2,7) -172.6632 estimate D2E/DX2 ! ! D9 D(18,1,2,15) -58.2487 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 178.1612 estimate D2E/DX2 ! ! D11 D(1,2,3,5) -62.0403 estimate D2E/DX2 ! ! D12 D(1,2,3,6) 57.0869 estimate D2E/DX2 ! ! D13 D(7,2,3,4) 51.1847 estimate D2E/DX2 ! ! D14 D(7,2,3,5) 170.9832 estimate D2E/DX2 ! ! D15 D(7,2,3,6) -69.8896 estimate D2E/DX2 ! ! D16 D(15,2,3,4) -63.9493 estimate D2E/DX2 ! ! D17 D(15,2,3,5) 55.8492 estimate D2E/DX2 ! ! D18 D(15,2,3,6) 174.9764 estimate D2E/DX2 ! ! D19 D(1,2,7,8) 180.0 estimate D2E/DX2 ! ! D20 D(1,2,7,12) 56.7405 estimate D2E/DX2 ! ! D21 D(1,2,7,14) -59.2024 estimate D2E/DX2 ! ! D22 D(3,2,7,8) -53.1125 estimate D2E/DX2 ! ! D23 D(3,2,7,12) -176.372 estimate D2E/DX2 ! ! D24 D(3,2,7,14) 67.685 estimate D2E/DX2 ! ! D25 D(15,2,7,8) 63.7057 estimate D2E/DX2 ! ! D26 D(15,2,7,12) -59.5538 estimate D2E/DX2 ! ! D27 D(15,2,7,14) -175.4968 estimate D2E/DX2 ! ! D28 D(2,7,8,9) 178.0258 estimate D2E/DX2 ! ! D29 D(2,7,8,10) -62.2528 estimate D2E/DX2 ! ! D30 D(2,7,8,11) 59.1695 estimate D2E/DX2 ! ! D31 D(12,7,8,9) -61.096 estimate D2E/DX2 ! ! D32 D(12,7,8,10) 58.6253 estimate D2E/DX2 ! ! D33 D(12,7,8,11) -179.9523 estimate D2E/DX2 ! ! D34 D(14,7,8,9) 57.9708 estimate D2E/DX2 ! ! D35 D(14,7,8,10) 177.6922 estimate D2E/DX2 ! ! D36 D(14,7,8,11) -60.8854 estimate D2E/DX2 ! ! D37 D(2,7,12,13) 177.4123 estimate D2E/DX2 ! ! D38 D(8,7,12,13) 51.2807 estimate D2E/DX2 ! ! D39 D(14,7,12,13) -67.6828 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 97 maximum allowed number of steps= 108. 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 1.532510 3 6 0 1.426043 0.000000 2.094492 4 1 0 1.418562 0.032649 3.184646 5 1 0 1.954151 -0.905641 1.785907 6 1 0 2.004498 0.853004 1.729017 7 6 0 -0.876759 1.129125 2.100755 8 6 0 -0.938032 1.208033 3.623920 9 1 0 -1.553133 2.057842 3.935075 10 1 0 -1.375139 0.302942 4.048652 11 1 0 0.054594 1.353430 4.055863 12 8 0 -2.188660 0.939079 1.547325 13 1 0 -2.778981 1.606332 1.913471 14 1 0 -0.469467 2.076512 1.719864 15 1 0 -0.486051 -0.923582 1.866346 16 1 0 -1.016029 -0.013295 -0.404245 17 1 0 0.511180 0.877667 -0.405125 18 1 0 0.519389 -0.882016 -0.381665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532510 0.000000 3 C 2.533869 1.532782 0.000000 4 H 3.486453 2.177828 1.090669 0.000000 5 H 2.797920 2.168663 1.092844 1.767403 0.000000 6 H 2.781210 2.187292 1.093526 1.770638 1.760285 7 C 2.541024 1.538354 2.564734 2.765063 3.500493 8 C 3.933452 2.590993 3.063877 2.669836 4.026243 9 H 4.704439 3.524096 4.061767 3.673625 5.069733 10 H 4.286533 2.883357 3.428868 2.936721 4.202958 11 H 4.276070 2.863924 2.749477 2.088993 3.723495 12 O 2.840126 2.381663 3.774564 4.063801 4.541232 13 H 3.736898 3.232363 4.505030 4.659584 5.359927 14 H 2.736829 2.137148 2.836407 3.144457 3.843373 15 H 2.138340 1.095763 2.135687 2.505961 2.441594 16 H 1.093574 2.187124 3.493934 4.336989 3.796711 17 H 1.093495 2.187701 2.802741 3.797874 3.172219 18 H 1.092422 2.170665 2.780526 3.789947 2.599514 6 7 8 9 10 6 H 0.000000 7 C 2.918232 0.000000 8 C 3.517838 1.526438 0.000000 9 H 4.356038 2.164423 1.094231 0.000000 10 H 4.135847 2.173767 1.091170 1.767557 0.000000 11 H 3.076811 2.177195 1.092254 1.759424 1.774180 12 O 4.197975 1.436483 2.438986 2.712355 2.706126 13 H 4.845947 1.970088 2.544282 2.406958 2.868553 14 H 2.759993 1.099321 2.144583 2.466138 3.064155 15 H 3.062345 2.102666 2.799488 3.782485 2.656557 16 H 3.798008 2.756727 4.209969 4.838159 4.478533 17 H 2.604836 2.875594 4.294480 4.948892 4.870794 18 H 3.109795 3.486593 4.747325 5.618929 4.961963 11 12 13 14 15 11 H 0.000000 12 O 3.390669 0.000000 13 H 3.561313 0.963208 0.000000 14 H 2.500875 2.068610 2.364827 0.000000 15 H 3.204850 2.543649 3.414705 3.003713 0.000000 16 H 4.786098 2.467935 3.332116 3.029499 2.503015 17 H 4.509460 3.332412 4.090477 2.629539 3.065705 18 H 4.990482 3.790899 4.726391 3.761270 2.462964 16 17 18 16 H 0.000000 17 H 1.768101 0.000000 18 H 1.764283 1.759859 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.587926 -1.145597 0.089486 2 6 0 -0.699339 0.041536 -0.297446 3 6 0 -1.376096 1.378570 0.024672 4 1 0 -0.725296 2.217945 -0.223256 5 1 0 -2.299169 1.483559 -0.550846 6 1 0 -1.643520 1.451714 1.082468 7 6 0 0.711427 -0.085261 0.302717 8 6 0 1.670160 1.055009 -0.029886 9 1 0 2.632900 0.897626 0.465800 10 1 0 1.851122 1.117725 -1.104116 11 1 0 1.282586 2.015635 0.316531 12 8 0 1.234650 -1.341378 -0.157599 13 1 0 2.136695 -1.438458 0.165911 14 1 0 0.594260 -0.133340 1.394719 15 1 0 -0.544282 0.003099 -1.381501 16 1 0 -1.113451 -2.101038 -0.151161 17 1 0 -1.820888 -1.145982 1.157877 18 1 0 -2.537517 -1.102996 -0.448890 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3471734 2.9518641 1.9071252 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.3703600003 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.84D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -273.076143654 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0046 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.12148 -10.22087 -10.17116 -10.16421 -10.15842 Alpha occ. eigenvalues -- -10.14875 -1.02229 -0.80559 -0.73615 -0.68349 Alpha occ. eigenvalues -- -0.63749 -0.55958 -0.51295 -0.46325 -0.45295 Alpha occ. eigenvalues -- -0.43343 -0.40224 -0.38931 -0.38823 -0.37672 Alpha occ. eigenvalues -- -0.35874 -0.33749 -0.33185 -0.31336 -0.27708 Alpha virt. eigenvalues -- -0.00047 0.01438 0.02294 0.02795 0.04729 Alpha virt. eigenvalues -- 0.04951 0.05826 0.06202 0.07061 0.08156 Alpha virt. eigenvalues -- 0.08443 0.09453 0.09753 0.10535 0.11262 Alpha virt. eigenvalues -- 0.12182 0.13484 0.14182 0.16215 0.16559 Alpha virt. eigenvalues -- 0.17262 0.18149 0.18514 0.20111 0.21064 Alpha virt. eigenvalues -- 0.21914 0.21951 0.22678 0.23108 0.24681 Alpha virt. eigenvalues -- 0.25058 0.25684 0.26228 0.26693 0.28404 Alpha virt. eigenvalues -- 0.28842 0.29183 0.29914 0.33434 0.34191 Alpha virt. eigenvalues -- 0.37418 0.38753 0.40738 0.41305 0.42816 Alpha virt. eigenvalues -- 0.44030 0.47459 0.49872 0.50735 0.52000 Alpha virt. eigenvalues -- 0.53118 0.55319 0.56805 0.58033 0.58777 Alpha virt. eigenvalues -- 0.59610 0.60287 0.61154 0.62101 0.63650 Alpha virt. eigenvalues -- 0.64117 0.65367 0.65894 0.68154 0.70104 Alpha virt. eigenvalues -- 0.70854 0.72708 0.74146 0.75293 0.76623 Alpha virt. eigenvalues -- 0.79270 0.85012 0.86915 0.87744 0.91760 Alpha virt. eigenvalues -- 0.92156 0.96486 0.97452 0.97919 1.01642 Alpha virt. eigenvalues -- 1.02959 1.07423 1.09628 1.11451 1.11942 Alpha virt. eigenvalues -- 1.13677 1.17876 1.18469 1.21737 1.22580 Alpha virt. eigenvalues -- 1.23815 1.24994 1.26349 1.29104 1.30449 Alpha virt. eigenvalues -- 1.30759 1.34867 1.37735 1.44478 1.46363 Alpha virt. eigenvalues -- 1.47233 1.49474 1.50899 1.53500 1.54815 Alpha virt. eigenvalues -- 1.56695 1.66667 1.70817 1.73342 1.76086 Alpha virt. eigenvalues -- 1.79036 1.82906 1.85358 1.88314 1.88669 Alpha virt. eigenvalues -- 1.93068 1.96050 1.99534 2.01445 2.11079 Alpha virt. eigenvalues -- 2.12365 2.13983 2.16943 2.19847 2.21535 Alpha virt. eigenvalues -- 2.24284 2.25783 2.27948 2.28990 2.32594 Alpha virt. eigenvalues -- 2.34390 2.35346 2.36593 2.38318 2.39842 Alpha virt. eigenvalues -- 2.40644 2.44155 2.45458 2.46986 2.47700 Alpha virt. eigenvalues -- 2.51543 2.53041 2.62519 2.64481 2.66482 Alpha virt. eigenvalues -- 2.68498 2.69219 2.71859 2.74604 2.78612 Alpha virt. eigenvalues -- 2.83748 2.87814 2.89818 2.94904 2.99027 Alpha virt. eigenvalues -- 3.03105 3.07259 3.19361 3.23311 3.23958 Alpha virt. eigenvalues -- 3.26038 3.30574 3.31196 3.34014 3.37543 Alpha virt. eigenvalues -- 3.39661 3.43972 3.44956 3.46121 3.50145 Alpha virt. eigenvalues -- 3.52681 3.53750 3.55635 3.61849 3.63224 Alpha virt. eigenvalues -- 3.65997 3.67804 3.69667 3.74041 3.77346 Alpha virt. eigenvalues -- 3.80338 3.86304 3.92697 3.93369 4.06812 Alpha virt. eigenvalues -- 4.21670 4.23190 4.23823 4.26253 4.27461 Alpha virt. eigenvalues -- 4.29274 4.32313 4.44046 4.53488 4.57607 Alpha virt. eigenvalues -- 5.09489 5.43260 5.82003 6.91707 7.03318 Alpha virt. eigenvalues -- 7.06926 7.18848 7.34992 23.85320 23.91598 Alpha virt. eigenvalues -- 23.98089 24.03478 24.07509 49.98362 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.297179 0.194883 -0.112344 0.012521 -0.017581 -0.003675 2 C 0.194883 5.168198 0.147666 -0.035902 -0.030140 -0.035750 3 C -0.112344 0.147666 5.225445 0.407903 0.413036 0.422204 4 H 0.012521 -0.035902 0.407903 0.587624 -0.026322 -0.033221 5 H -0.017581 -0.030140 0.413036 -0.026322 0.566216 -0.032654 6 H -0.003675 -0.035750 0.422204 -0.033221 -0.032654 0.566397 7 C 0.064527 0.114355 0.005676 -0.013935 0.013042 -0.003589 8 C -0.100355 0.036370 0.011961 0.001607 0.004453 -0.008713 9 H 0.001490 0.018611 -0.000473 0.000213 0.000001 -0.000107 10 H 0.000314 -0.006863 -0.002435 0.000482 -0.000157 0.000140 11 H -0.001599 -0.007589 -0.004882 -0.000935 0.000170 0.000402 12 O -0.025599 -0.127058 0.034261 -0.000269 -0.000414 -0.000245 13 H 0.003807 0.017260 -0.007753 -0.000060 0.000029 -0.000031 14 H -0.013297 -0.093749 0.002448 -0.000170 -0.000483 0.002838 15 H -0.027073 0.409858 -0.046089 -0.005418 -0.009438 0.008102 16 H 0.428090 -0.040589 0.012503 -0.000356 0.000035 -0.000184 17 H 0.401146 -0.001038 -0.006226 -0.000266 -0.000585 0.004070 18 H 0.412260 -0.060091 -0.011865 0.000079 0.002967 -0.000368 7 8 9 10 11 12 1 C 0.064527 -0.100355 0.001490 0.000314 -0.001599 -0.025599 2 C 0.114355 0.036370 0.018611 -0.006863 -0.007589 -0.127058 3 C 0.005676 0.011961 -0.000473 -0.002435 -0.004882 0.034261 4 H -0.013935 0.001607 0.000213 0.000482 -0.000935 -0.000269 5 H 0.013042 0.004453 0.000001 -0.000157 0.000170 -0.000414 6 H -0.003589 -0.008713 -0.000107 0.000140 0.000402 -0.000245 7 C 4.992560 0.114288 -0.029505 -0.054404 -0.046403 0.227717 8 C 0.114288 5.299086 0.388737 0.438230 0.422583 -0.012507 9 H -0.029505 0.388737 0.584417 -0.031125 -0.027371 -0.010728 10 H -0.054404 0.438230 -0.031125 0.547026 -0.031315 -0.002056 11 H -0.046403 0.422583 -0.027371 -0.031315 0.571137 0.008156 12 O 0.227717 -0.012507 -0.010728 -0.002056 0.008156 8.183263 13 H 0.021760 -0.025315 0.006671 -0.001585 0.000284 0.217878 14 H 0.450934 -0.024148 -0.010298 0.007180 -0.002284 -0.053881 15 H -0.020726 -0.019263 -0.000479 0.003381 0.000550 0.000217 16 H -0.008089 -0.002532 -0.000052 0.000023 0.000022 -0.002307 17 H -0.034946 0.002329 -0.000018 0.000024 0.000016 0.000760 18 H 0.030480 0.000026 0.000016 0.000001 -0.000038 0.000858 13 14 15 16 17 18 1 C 0.003807 -0.013297 -0.027073 0.428090 0.401146 0.412260 2 C 0.017260 -0.093749 0.409858 -0.040589 -0.001038 -0.060091 3 C -0.007753 0.002448 -0.046089 0.012503 -0.006226 -0.011865 4 H -0.000060 -0.000170 -0.005418 -0.000356 -0.000266 0.000079 5 H 0.000029 -0.000483 -0.009438 0.000035 -0.000585 0.002967 6 H -0.000031 0.002838 0.008102 -0.000184 0.004070 -0.000368 7 C 0.021760 0.450934 -0.020726 -0.008089 -0.034946 0.030480 8 C -0.025315 -0.024148 -0.019263 -0.002532 0.002329 0.000026 9 H 0.006671 -0.010298 -0.000479 -0.000052 -0.000018 0.000016 10 H -0.001585 0.007180 0.003381 0.000023 0.000024 0.000001 11 H 0.000284 -0.002284 0.000550 0.000022 0.000016 -0.000038 12 O 0.217878 -0.053881 0.000217 -0.002307 0.000760 0.000858 13 H 0.521376 -0.008249 -0.000719 -0.000841 -0.000216 0.000056 14 H -0.008249 0.658271 0.010159 0.000939 0.004213 -0.000373 15 H -0.000719 0.010159 0.631869 -0.005146 0.008306 -0.007836 16 H -0.000841 0.000939 -0.005146 0.531585 -0.030530 -0.027405 17 H -0.000216 0.004213 0.008306 -0.030530 0.577536 -0.033499 18 H 0.000056 -0.000373 -0.007836 -0.027405 -0.033499 0.581915 Mulliken charges: 1 1 C -0.514694 2 C 0.331569 3 C -0.491034 4 H 0.106426 5 H 0.117825 6 H 0.114385 7 C 0.176258 8 C -0.526838 9 H 0.109999 10 H 0.133137 11 H 0.119096 12 O -0.438048 13 H 0.255648 14 H 0.069951 15 H 0.069744 16 H 0.144836 17 H 0.108923 18 H 0.112816 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148119 2 C 0.401313 3 C -0.152398 7 C 0.246209 8 C -0.164606 12 O -0.182400 Electronic spatial extent (au): = 706.4508 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8011 Y= 1.1116 Z= 0.7475 Tot= 1.5608 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9166 YY= -42.8854 ZZ= -40.6713 XY= -0.5984 XZ= 1.8315 YZ= -1.1593 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2411 YY= -2.7276 ZZ= -0.5136 XY= -0.5984 XZ= 1.8315 YZ= -1.1593 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.4905 YYY= -2.8233 ZZZ= -0.0530 XYY= 4.0953 XXY= -7.5801 XXZ= 1.7278 XZZ= 1.1755 YZZ= -1.0693 YYZ= 0.9156 XYZ= -2.1483 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -491.0993 YYYY= -362.5194 ZZZZ= -90.0540 XXXY= -29.8655 XXXZ= 12.2652 YYYX= -8.6912 YYYZ= 0.0033 ZZZX= -1.2421 ZZZY= -1.0730 XXYY= -143.4463 XXZZ= -101.3306 YYZZ= -77.2108 XXYZ= -3.8743 YYXZ= 3.1908 ZZXY= -1.8734 N-N= 2.633703600003D+02 E-N=-1.162353669330D+03 KE= 2.718314137160D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002443304 -0.001244575 -0.001969812 2 6 -0.004671312 -0.003884078 0.003454624 3 6 -0.001594826 0.000920093 -0.000731252 4 1 0.002772805 -0.001438757 -0.000458493 5 1 -0.000245453 0.000443707 0.000128112 6 1 -0.000193959 0.001275412 0.000380753 7 6 0.003962096 0.003885657 -0.004151699 8 6 0.000739741 0.000002338 -0.000749878 9 1 -0.000285098 -0.000163113 -0.000196392 10 1 -0.000007864 -0.001596940 -0.000186772 11 1 -0.001517409 0.000721868 0.000148447 12 8 -0.000177755 -0.000386264 0.001493027 13 1 0.000368890 0.000098923 -0.000101187 14 1 -0.000136575 0.002087549 0.000196179 15 1 -0.000021676 -0.002149101 -0.000456888 16 1 0.002115295 0.000360924 0.001952200 17 1 0.000414218 0.001432283 0.000967954 18 1 0.000922186 -0.000365927 0.000281079 ------------------------------------------------------------------- Cartesian Forces: Max 0.004671312 RMS 0.001696318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004118507 RMS 0.001069239 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00259 0.00332 0.00336 0.00416 0.01209 Eigenvalues --- 0.03137 0.03978 0.04742 0.04779 0.04954 Eigenvalues --- 0.05362 0.05413 0.05474 0.05533 0.05581 Eigenvalues --- 0.05651 0.07671 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17237 0.17311 0.17531 Eigenvalues --- 0.19841 0.28665 0.29168 0.29193 0.29755 Eigenvalues --- 0.33757 0.34155 0.34328 0.34403 0.34408 Eigenvalues --- 0.34412 0.34486 0.34534 0.34553 0.34678 Eigenvalues --- 0.34735 0.40072 0.54789 RFO step: Lambda=-1.91765636D-03 EMin= 2.58602225D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05323152 RMS(Int)= 0.00183296 Iteration 2 RMS(Cart)= 0.00223695 RMS(Int)= 0.00013431 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00013427 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89603 -0.00123 0.00000 -0.00419 -0.00419 2.89183 R2 2.06656 -0.00269 0.00000 -0.00778 -0.00778 2.05878 R3 2.06641 0.00098 0.00000 0.00284 0.00284 2.06925 R4 2.06438 0.00064 0.00000 0.00183 0.00183 2.06621 R5 2.89654 0.00044 0.00000 0.00149 0.00149 2.89803 R6 2.90707 0.00043 0.00000 0.00148 0.00148 2.90854 R7 2.07069 0.00168 0.00000 0.00490 0.00490 2.07559 R8 2.06106 -0.00052 0.00000 -0.00149 -0.00149 2.05958 R9 2.06518 -0.00052 0.00000 -0.00151 -0.00151 2.06367 R10 2.06646 0.00076 0.00000 0.00221 0.00221 2.06867 R11 2.88455 -0.00099 0.00000 -0.00332 -0.00332 2.88123 R12 2.71456 -0.00067 0.00000 -0.00167 -0.00167 2.71289 R13 2.07742 0.00168 0.00000 0.00495 0.00495 2.08237 R14 2.06780 -0.00002 0.00000 -0.00006 -0.00006 2.06773 R15 2.06201 0.00125 0.00000 0.00360 0.00360 2.06561 R16 2.06406 -0.00122 0.00000 -0.00352 -0.00352 2.06054 R17 1.82020 -0.00020 0.00000 -0.00036 -0.00036 1.81984 A1 1.94943 -0.00097 0.00000 -0.00574 -0.00579 1.94365 A2 1.95033 -0.00186 0.00000 -0.01377 -0.01381 1.93651 A3 1.92770 -0.00007 0.00000 0.00158 0.00158 1.92928 A4 1.88297 0.00114 0.00000 0.00339 0.00330 1.88627 A5 1.87839 0.00102 0.00000 0.01067 0.01068 1.88907 A6 1.87165 0.00093 0.00000 0.00520 0.00519 1.87685 A7 1.94619 -0.00133 0.00000 -0.02383 -0.02418 1.92201 A8 1.94914 -0.00130 0.00000 -0.01983 -0.02019 1.92896 A9 1.88038 0.00022 0.00000 0.00167 0.00201 1.88239 A10 1.97666 0.00112 0.00000 -0.00215 -0.00299 1.97368 A11 1.87652 0.00024 0.00000 0.01532 0.01518 1.89170 A12 1.82689 0.00126 0.00000 0.03471 0.03469 1.86158 A13 1.93916 0.00412 0.00000 0.02715 0.02714 1.96630 A14 1.92417 -0.00067 0.00000 -0.00616 -0.00617 1.91800 A15 1.94938 -0.00110 0.00000 -0.00647 -0.00651 1.94288 A16 1.88636 -0.00183 0.00000 -0.01193 -0.01190 1.87447 A17 1.89055 -0.00124 0.00000 -0.00395 -0.00398 1.88657 A18 1.87175 0.00056 0.00000 0.00021 0.00016 1.87191 A19 2.01464 -0.00035 0.00000 -0.00528 -0.00553 2.00911 A20 1.85572 0.00017 0.00000 -0.00812 -0.00835 1.84737 A21 1.86858 0.00125 0.00000 0.02464 0.02462 1.89320 A22 1.93331 -0.00124 0.00000 -0.01899 -0.01915 1.91416 A23 1.89237 0.00015 0.00000 0.00773 0.00767 1.90004 A24 1.89535 0.00013 0.00000 0.00153 0.00161 1.89696 A25 1.92459 -0.00032 0.00000 -0.00262 -0.00263 1.92196 A26 1.94079 -0.00124 0.00000 -0.00786 -0.00786 1.93293 A27 1.94444 0.00134 0.00000 0.00914 0.00915 1.95360 A28 1.88422 0.00062 0.00000 0.00219 0.00216 1.88639 A29 1.87028 -0.00046 0.00000 -0.00238 -0.00237 1.86790 A30 1.89709 0.00007 0.00000 0.00160 0.00161 1.89870 A31 1.89823 -0.00048 0.00000 -0.00295 -0.00295 1.89528 D1 3.12851 0.00033 0.00000 -0.00445 -0.00466 3.12384 D2 -0.92364 -0.00028 0.00000 -0.04265 -0.04249 -0.96613 D3 1.07327 0.00067 0.00000 -0.01056 -0.01058 1.06269 D4 -1.04340 -0.00019 0.00000 -0.01382 -0.01398 -1.05738 D5 1.18764 -0.00080 0.00000 -0.05202 -0.05181 1.13583 D6 -3.09863 0.00015 0.00000 -0.01993 -0.01990 -3.11854 D7 1.03860 -0.00027 0.00000 -0.01520 -0.01538 1.02323 D8 -3.01354 -0.00089 0.00000 -0.05339 -0.05321 -3.06675 D9 -1.01663 0.00006 0.00000 -0.02130 -0.02130 -1.03793 D10 3.10950 0.00019 0.00000 0.08847 0.08853 -3.08515 D11 -1.08281 0.00011 0.00000 0.08704 0.08707 -0.99574 D12 0.99635 -0.00034 0.00000 0.07906 0.07912 1.07548 D13 0.89334 0.00215 0.00000 0.13710 0.13710 1.03044 D14 2.98422 0.00207 0.00000 0.13567 0.13564 3.11986 D15 -1.21980 0.00162 0.00000 0.12770 0.12769 -1.09212 D16 -1.11613 -0.00015 0.00000 0.08641 0.08638 -1.02974 D17 0.97475 -0.00023 0.00000 0.08498 0.08492 1.05967 D18 3.05391 -0.00068 0.00000 0.07701 0.07697 3.13089 D19 3.14159 -0.00028 0.00000 -0.04185 -0.04192 3.09967 D20 0.99031 0.00142 0.00000 -0.00768 -0.00774 0.98257 D21 -1.03328 0.00060 0.00000 -0.01721 -0.01723 -1.05051 D22 -0.92699 -0.00226 0.00000 -0.09266 -0.09273 -1.01972 D23 -3.07827 -0.00055 0.00000 -0.05848 -0.05855 -3.13683 D24 1.18133 -0.00138 0.00000 -0.06801 -0.06804 1.11329 D25 1.11187 -0.00063 0.00000 -0.05402 -0.05392 1.05795 D26 -1.03941 0.00108 0.00000 -0.01984 -0.01974 -1.05915 D27 -3.06300 0.00025 0.00000 -0.02937 -0.02923 -3.09223 D28 3.10714 0.00133 0.00000 0.08816 0.08811 -3.08794 D29 -1.08652 0.00110 0.00000 0.08410 0.08406 -1.00246 D30 1.03270 0.00126 0.00000 0.08701 0.08695 1.11966 D31 -1.06633 0.00033 0.00000 0.05874 0.05880 -1.00753 D32 1.02321 0.00009 0.00000 0.05468 0.05475 1.07795 D33 -3.14076 0.00026 0.00000 0.05759 0.05764 -3.08312 D34 1.01178 -0.00016 0.00000 0.05415 0.05413 1.06591 D35 3.10131 -0.00040 0.00000 0.05008 0.05008 -3.13179 D36 -1.06265 -0.00023 0.00000 0.05300 0.05298 -1.00967 D37 3.09643 -0.00078 0.00000 -0.00734 -0.00724 3.08919 D38 0.89502 0.00034 0.00000 0.01694 0.01685 0.91187 D39 -1.18129 0.00082 0.00000 0.01783 0.01782 -1.16347 Item Value Threshold Converged? Maximum Force 0.004119 0.000450 NO RMS Force 0.001069 0.000300 NO Maximum Displacement 0.206287 0.001800 NO RMS Displacement 0.053423 0.001200 NO Predicted change in Energy=-1.119815D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016115 -0.022697 0.027305 2 6 0 -0.005687 -0.019606 1.557558 3 6 0 1.437762 -0.004981 2.075317 4 1 0 1.494505 -0.059058 3.162375 5 1 0 1.984203 -0.862367 1.676745 6 1 0 1.967546 0.896650 1.751671 7 6 0 -0.853371 1.144670 2.100541 8 6 0 -0.962062 1.212419 3.619834 9 1 0 -1.623557 2.033009 3.913648 10 1 0 -1.375660 0.283237 4.020293 11 1 0 0.004418 1.397723 4.089440 12 8 0 -2.159909 0.977947 1.529488 13 1 0 -2.738634 1.662243 1.881941 14 1 0 -0.424790 2.090391 1.731480 15 1 0 -0.487017 -0.945789 1.899447 16 1 0 -1.033025 -0.051057 -0.362578 17 1 0 0.475031 0.871944 -0.369452 18 1 0 0.522525 -0.892597 -0.358241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530292 0.000000 3 C 2.511658 1.533569 0.000000 4 H 3.480224 2.197173 1.089880 0.000000 5 H 2.725247 2.164282 1.092047 1.758467 0.000000 6 H 2.784520 2.184229 1.094695 1.768397 1.760691 7 C 2.522311 1.539135 2.563517 2.844112 3.501374 8 C 3.914919 2.585637 3.102701 2.803685 4.093997 9 H 4.681181 3.518791 4.111513 3.829290 5.138372 10 H 4.229173 2.834361 3.432396 3.015134 4.253622 11 H 4.303365 2.901611 2.842313 2.280794 3.853394 12 O 2.802444 2.374146 3.769259 4.134785 4.536750 13 H 3.700109 3.225343 4.501034 4.745719 5.359193 14 H 2.745245 2.158236 2.824519 3.217341 3.811171 15 H 2.139805 1.098354 2.149610 2.511516 2.482636 16 H 1.089458 2.177920 3.471346 4.337484 3.731049 17 H 1.094999 2.176998 2.769972 3.792083 3.077720 18 H 1.093391 2.170578 2.747312 3.746234 2.505711 6 7 8 9 10 6 H 0.000000 7 C 2.853208 0.000000 8 C 3.488889 1.524682 0.000000 9 H 4.342980 2.160946 1.094198 0.000000 10 H 4.086556 2.168017 1.093073 1.770459 0.000000 11 H 3.093559 2.180723 1.090391 1.756358 1.775239 12 O 4.134231 1.435598 2.420612 2.661776 2.702180 13 H 4.769825 1.967202 2.525632 2.347062 2.886503 14 H 2.673705 1.101942 2.150669 2.490420 3.067347 15 H 3.072670 2.131824 2.800583 3.771202 2.607332 16 H 3.790993 2.743902 4.178638 4.793555 4.408935 17 H 2.593719 2.817782 4.253888 4.908879 4.800155 18 H 3.121093 3.476946 4.739217 5.604808 4.915002 11 12 13 14 15 11 H 0.000000 12 O 3.378443 0.000000 13 H 3.530914 0.963019 0.000000 14 H 2.494791 2.070982 2.357927 0.000000 15 H 3.244939 2.576082 3.445565 3.041459 0.000000 16 H 4.795385 2.430768 3.298843 3.056277 2.493076 17 H 4.514381 3.249633 4.002622 2.590021 3.062286 18 H 5.029499 3.775964 4.709647 3.763317 2.473694 16 17 18 16 H 0.000000 17 H 1.768109 0.000000 18 H 1.768599 1.765216 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.550361 -1.161508 0.068847 2 6 0 -0.693113 0.045761 -0.317702 3 6 0 -1.417824 1.346572 0.049065 4 1 0 -0.867655 2.235228 -0.259877 5 1 0 -2.393130 1.379489 -0.441100 6 1 0 -1.593982 1.413581 1.127413 7 6 0 0.707156 -0.063046 0.311857 8 6 0 1.670030 1.061265 -0.053453 9 1 0 2.652191 0.875135 0.391502 10 1 0 1.795510 1.126770 -1.137322 11 1 0 1.328489 2.027274 0.319544 12 8 0 1.240342 -1.319580 -0.132863 13 1 0 2.139194 -1.407281 0.201472 14 1 0 0.595776 -0.094762 1.407696 15 1 0 -0.551403 0.023301 -1.406645 16 1 0 -1.061624 -2.097495 -0.199448 17 1 0 -1.743343 -1.175762 1.146612 18 1 0 -2.518090 -1.123103 -0.438626 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4022295 2.9467507 1.9188761 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.7774600706 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.84D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/611589/Gau-8666.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999968 -0.000183 -0.002663 -0.007490 Ang= -0.91 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -273.077056741 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000257608 -0.001211937 -0.002511614 2 6 -0.000095902 0.000464524 0.001078024 3 6 -0.000847426 0.000556639 0.000028188 4 1 0.000093613 -0.000069077 0.001042257 5 1 0.000239639 -0.000047280 -0.000143984 6 1 -0.000401898 0.000339274 0.000295989 7 6 0.000349247 -0.000782407 -0.000746631 8 6 0.000833306 -0.000674425 0.000320989 9 1 -0.000216864 -0.000054465 0.000129493 10 1 0.000237868 -0.000011185 -0.000252093 11 1 0.000769688 0.000029406 0.000235643 12 8 -0.001799210 0.000736246 -0.000226644 13 1 -0.000108946 0.000021439 -0.000143612 14 1 0.000746335 -0.001042351 0.000003798 15 1 -0.000065351 0.001249843 0.000599446 16 1 0.000373231 0.000097626 0.000009656 17 1 -0.000047690 0.000137029 0.000192873 18 1 0.000197968 0.000261100 0.000088224 ------------------------------------------------------------------- Cartesian Forces: Max 0.002511614 RMS 0.000651757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003081439 RMS 0.000809573 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.13D-04 DEPred=-1.12D-03 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 4.17D-01 DXNew= 5.0454D-01 1.2507D+00 Trust test= 8.15D-01 RLast= 4.17D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00264 0.00330 0.00339 0.00421 0.01207 Eigenvalues --- 0.03123 0.04220 0.04748 0.04920 0.05092 Eigenvalues --- 0.05360 0.05432 0.05500 0.05568 0.05611 Eigenvalues --- 0.05672 0.07721 0.14959 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16020 0.17040 0.17140 0.17754 Eigenvalues --- 0.21168 0.28786 0.29168 0.29652 0.30126 Eigenvalues --- 0.33827 0.34216 0.34278 0.34333 0.34409 Eigenvalues --- 0.34412 0.34490 0.34534 0.34624 0.34671 Eigenvalues --- 0.35292 0.40524 0.54790 RFO step: Lambda=-4.47773716D-04 EMin= 2.64492425D-03 Quartic linear search produced a step of -0.04070. Iteration 1 RMS(Cart)= 0.03695152 RMS(Int)= 0.00064844 Iteration 2 RMS(Cart)= 0.00081565 RMS(Int)= 0.00002692 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00002692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89183 0.00222 0.00017 0.00613 0.00630 2.89814 R2 2.05878 -0.00035 0.00032 -0.00287 -0.00255 2.05623 R3 2.06925 0.00002 -0.00012 0.00075 0.00063 2.06988 R4 2.06621 -0.00014 -0.00007 0.00006 -0.00001 2.06620 R5 2.89803 -0.00044 -0.00006 -0.00106 -0.00112 2.89690 R6 2.90854 -0.00203 -0.00006 -0.00631 -0.00637 2.90218 R7 2.07559 -0.00084 -0.00020 -0.00112 -0.00132 2.07427 R8 2.05958 0.00105 0.00006 0.00248 0.00254 2.06211 R9 2.06367 0.00021 0.00006 0.00020 0.00027 2.06394 R10 2.06867 -0.00000 -0.00009 0.00053 0.00044 2.06912 R11 2.88123 0.00028 0.00014 0.00009 0.00023 2.88146 R12 2.71289 0.00180 0.00007 0.00381 0.00388 2.71677 R13 2.08237 -0.00061 -0.00020 -0.00048 -0.00068 2.08169 R14 2.06773 0.00013 0.00000 0.00033 0.00033 2.06806 R15 2.06561 -0.00017 -0.00015 0.00041 0.00026 2.06587 R16 2.06054 0.00079 0.00014 0.00129 0.00143 2.06197 R17 1.81984 0.00003 0.00001 -0.00004 -0.00002 1.81982 A1 1.94365 0.00028 0.00024 0.00082 0.00105 1.94470 A2 1.93651 -0.00040 0.00056 -0.00662 -0.00606 1.93046 A3 1.92928 -0.00002 -0.00006 0.00061 0.00054 1.92982 A4 1.88627 -0.00000 -0.00013 0.00017 0.00004 1.88631 A5 1.88907 0.00005 -0.00043 0.00460 0.00416 1.89323 A6 1.87685 0.00009 -0.00021 0.00067 0.00045 1.87730 A7 1.92201 0.00058 0.00098 -0.00125 -0.00024 1.92177 A8 1.92896 0.00184 0.00082 0.00627 0.00705 1.93601 A9 1.88239 -0.00039 -0.00008 0.00733 0.00720 1.88959 A10 1.97368 -0.00251 0.00012 -0.01763 -0.01747 1.95620 A11 1.89170 0.00056 -0.00062 0.00311 0.00248 1.89418 A12 1.86158 -0.00005 -0.00141 0.00344 0.00197 1.86355 A13 1.96630 0.00006 -0.00110 0.00650 0.00539 1.97169 A14 1.91800 0.00030 0.00025 0.00142 0.00167 1.91966 A15 1.94288 -0.00050 0.00026 -0.00523 -0.00496 1.93792 A16 1.87447 -0.00006 0.00048 -0.00197 -0.00149 1.87297 A17 1.88657 0.00002 0.00016 -0.00292 -0.00275 1.88382 A18 1.87191 0.00020 -0.00001 0.00208 0.00208 1.87399 A19 2.00911 -0.00308 0.00023 -0.01709 -0.01690 1.99221 A20 1.84737 0.00214 0.00034 0.01271 0.01309 1.86046 A21 1.89320 -0.00006 -0.00100 -0.00369 -0.00480 1.88841 A22 1.91416 0.00058 0.00078 0.00287 0.00373 1.91789 A23 1.90004 0.00103 -0.00031 0.00107 0.00063 1.90067 A24 1.89696 -0.00053 -0.00007 0.00536 0.00529 1.90225 A25 1.92196 0.00029 0.00011 0.00188 0.00199 1.92395 A26 1.93293 -0.00037 0.00032 -0.00480 -0.00448 1.92844 A27 1.95360 -0.00015 -0.00037 0.00124 0.00087 1.95446 A28 1.88639 0.00006 -0.00009 0.00104 0.00095 1.88734 A29 1.86790 0.00008 0.00010 0.00128 0.00137 1.86927 A30 1.89870 0.00011 -0.00007 -0.00044 -0.00051 1.89819 A31 1.89528 0.00028 0.00012 0.00091 0.00104 1.89631 D1 3.12384 0.00080 0.00019 -0.01143 -0.01122 3.11263 D2 -0.96613 -0.00069 0.00173 -0.03052 -0.02882 -0.99495 D3 1.06269 0.00002 0.00043 -0.01877 -0.01833 1.04436 D4 -1.05738 0.00071 0.00057 -0.01515 -0.01456 -1.07194 D5 1.13583 -0.00078 0.00211 -0.03424 -0.03216 1.10367 D6 -3.11854 -0.00007 0.00081 -0.02249 -0.02167 -3.14021 D7 1.02323 0.00055 0.00063 -0.01818 -0.01754 1.00569 D8 -3.06675 -0.00094 0.00217 -0.03727 -0.03514 -3.10189 D9 -1.03793 -0.00023 0.00087 -0.02552 -0.02465 -1.06257 D10 -3.08515 0.00027 -0.00360 0.05467 0.05107 -3.03408 D11 -0.99574 0.00044 -0.00354 0.05741 0.05389 -0.94185 D12 1.07548 0.00057 -0.00322 0.05763 0.05443 1.12991 D13 1.03044 -0.00075 -0.00558 0.06032 0.05472 1.08516 D14 3.11986 -0.00057 -0.00552 0.06306 0.05753 -3.10580 D15 -1.09212 -0.00045 -0.00520 0.06328 0.05807 -1.03404 D16 -1.02974 0.00046 -0.00352 0.06463 0.06111 -0.96863 D17 1.05967 0.00063 -0.00346 0.06738 0.06392 1.12360 D18 3.13089 0.00076 -0.00313 0.06760 0.06447 -3.08783 D19 3.09967 0.00058 0.00171 0.04191 0.04358 -3.13994 D20 0.98257 0.00021 0.00032 0.03965 0.04000 1.02256 D21 -1.05051 -0.00025 0.00070 0.02868 0.02943 -1.02108 D22 -1.01972 0.00090 0.00377 0.03205 0.03576 -0.98396 D23 -3.13683 0.00052 0.00238 0.02979 0.03218 -3.10464 D24 1.11329 0.00007 0.00277 0.01882 0.02161 1.13490 D25 1.05795 0.00011 0.00219 0.02791 0.03006 1.08801 D26 -1.05915 -0.00027 0.00080 0.02566 0.02648 -1.03268 D27 -3.09223 -0.00073 0.00119 0.01469 0.01591 -3.07632 D28 -3.08794 -0.00073 -0.00359 0.02259 0.01902 -3.06892 D29 -1.00246 -0.00071 -0.00342 0.02204 0.01863 -0.98383 D30 1.11966 -0.00093 -0.00354 0.01895 0.01542 1.13508 D31 -1.00753 0.00039 -0.00239 0.02966 0.02726 -0.98027 D32 1.07795 0.00042 -0.00223 0.02911 0.02687 1.10483 D33 -3.08312 0.00020 -0.00235 0.02602 0.02366 -3.05945 D34 1.06591 0.00071 -0.00220 0.03848 0.03628 1.10220 D35 -3.13179 0.00073 -0.00204 0.03793 0.03589 -3.09589 D36 -1.00967 0.00051 -0.00216 0.03484 0.03268 -0.97699 D37 3.08919 -0.00089 0.00029 0.00096 0.00125 3.09044 D38 0.91187 0.00116 -0.00069 0.01201 0.01131 0.92318 D39 -1.16347 -0.00011 -0.00073 0.00585 0.00515 -1.15832 Item Value Threshold Converged? Maximum Force 0.003081 0.000450 NO RMS Force 0.000810 0.000300 NO Maximum Displacement 0.139071 0.001800 NO RMS Displacement 0.037089 0.001200 NO Predicted change in Energy=-2.386192D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006524 -0.029895 0.017263 2 6 0 -0.025238 -0.026872 1.550774 3 6 0 1.407611 -0.006091 2.095313 4 1 0 1.452295 -0.110982 3.180564 5 1 0 1.982418 -0.829215 1.665268 6 1 0 1.917209 0.924635 1.825264 7 6 0 -0.863601 1.142926 2.086774 8 6 0 -0.929962 1.217046 3.608327 9 1 0 -1.599832 2.024737 3.919071 10 1 0 -1.312751 0.279794 4.020807 11 1 0 0.046407 1.422041 4.050239 12 8 0 -2.186209 0.981534 1.546867 13 1 0 -2.750759 1.676105 1.902164 14 1 0 -0.431423 2.080438 1.702362 15 1 0 -0.514227 -0.948938 1.890683 16 1 0 -1.013608 -0.073897 -0.392402 17 1 0 0.476273 0.876290 -0.364172 18 1 0 0.558085 -0.887575 -0.358356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533628 0.000000 3 C 2.513690 1.532974 0.000000 4 H 3.484423 2.201453 1.091223 0.000000 5 H 2.703835 2.165074 1.092188 1.758696 0.000000 6 H 2.807266 2.180323 1.094929 1.767904 1.762340 7 C 2.528431 1.535765 2.545332 2.851673 3.488098 8 C 3.911948 2.568926 3.041302 2.760759 4.055197 9 H 4.688735 3.506747 4.061412 3.797653 5.104624 10 H 4.222617 2.802284 3.345090 2.916196 4.199596 11 H 4.286702 2.889949 2.777440 2.254554 3.808461 12 O 2.848456 2.384679 3.767192 4.135369 4.546458 13 H 3.740870 3.232966 4.489892 4.742747 5.360570 14 H 2.733789 2.151446 2.808925 3.245890 3.780752 15 H 2.147580 1.097658 2.150417 2.496632 2.509658 16 H 1.088108 2.180601 3.472121 4.341444 3.712234 17 H 1.095334 2.175829 2.773996 3.806899 3.048909 18 H 1.093385 2.173903 2.742117 3.731845 2.475315 6 7 8 9 10 6 H 0.000000 7 C 2.801596 0.000000 8 C 3.372120 1.524802 0.000000 9 H 4.238375 2.162623 1.094373 0.000000 10 H 3.958392 2.164998 1.093211 1.771324 0.000000 11 H 2.949207 2.182021 1.091149 1.757997 1.775643 12 O 4.113245 1.437651 2.425539 2.656965 2.715833 13 H 4.728693 1.969702 2.537129 2.348209 2.916538 14 H 2.620507 1.101581 2.150974 2.506408 3.065004 15 H 3.070250 2.129884 2.795464 3.759738 2.585508 16 H 3.808516 2.765768 4.204683 4.830809 4.437453 17 H 2.621500 2.805975 4.227808 4.896459 4.773307 18 H 3.146351 3.481780 4.730570 5.606652 4.903045 11 12 13 14 15 11 H 0.000000 12 O 3.383119 0.000000 13 H 3.535946 0.963007 0.000000 14 H 2.484821 2.076306 2.362779 0.000000 15 H 3.255692 2.576908 3.448631 3.036353 0.000000 16 H 4.806092 2.499938 3.368268 3.060741 2.495507 17 H 4.468742 3.279018 4.023645 2.558212 3.065439 18 H 5.003184 3.828132 4.757190 3.746304 2.492347 16 17 18 16 H 0.000000 17 H 1.767314 0.000000 18 H 1.770156 1.765771 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.575187 -1.151973 0.079180 2 6 0 -0.691131 0.034745 -0.323513 3 6 0 -1.382238 1.353991 0.039769 4 1 0 -0.843142 2.230943 -0.322306 5 1 0 -2.382692 1.384085 -0.397336 6 1 0 -1.496232 1.452299 1.124301 7 6 0 0.703171 -0.080158 0.309965 8 6 0 1.644387 1.066836 -0.041515 9 1 0 2.637520 0.884345 0.380428 10 1 0 1.747081 1.159005 -1.125981 11 1 0 1.295220 2.019409 0.360099 12 8 0 1.259175 -1.325716 -0.144221 13 1 0 2.155061 -1.406643 0.199612 14 1 0 0.581733 -0.119584 1.404121 15 1 0 -0.548329 0.003809 -1.411402 16 1 0 -1.117280 -2.099988 -0.195718 17 1 0 -1.743968 -1.157205 1.161419 18 1 0 -2.552373 -1.085389 -0.406787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3833836 2.9629572 1.9231197 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.8376392051 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.82D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/611589/Gau-8666.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 0.000090 -0.001056 0.001905 Ang= 0.25 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -273.077252966 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000505747 -0.000273739 0.000110017 2 6 0.000313138 0.000451003 -0.000407192 3 6 0.000629925 -0.000164456 0.000048421 4 1 -0.000440703 -0.000058714 -0.000083978 5 1 0.000282656 0.000091974 -0.000127158 6 1 0.000049865 -0.000004559 0.000102373 7 6 -0.000498557 -0.000507238 0.000454076 8 6 -0.000309069 0.000032462 0.000765551 9 1 -0.000123212 -0.000166625 0.000163871 10 1 0.000043731 0.000246237 0.000110634 11 1 0.000020089 0.000065902 -0.000156545 12 8 0.000772491 -0.000001247 -0.000488149 13 1 0.000119855 0.000102606 -0.000078319 14 1 -0.000095092 -0.000603827 -0.000234475 15 1 -0.000136430 0.000760248 0.000087264 16 1 -0.000735059 0.000030214 -0.000296909 17 1 -0.000121856 -0.000194267 -0.000032165 18 1 -0.000277519 0.000194026 0.000062684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772491 RMS 0.000328507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000906621 RMS 0.000306733 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.96D-04 DEPred=-2.39D-04 R= 8.22D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 8.4853D-01 6.8607D-01 Trust test= 8.22D-01 RLast= 2.29D-01 DXMaxT set to 6.86D-01 ITU= 1 1 0 Eigenvalues --- 0.00242 0.00313 0.00360 0.00403 0.01202 Eigenvalues --- 0.03474 0.04306 0.04821 0.05029 0.05171 Eigenvalues --- 0.05346 0.05426 0.05503 0.05609 0.05618 Eigenvalues --- 0.05670 0.07774 0.15571 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16018 0.16241 0.16961 0.17206 0.17704 Eigenvalues --- 0.22384 0.28625 0.29166 0.29688 0.30170 Eigenvalues --- 0.33821 0.34198 0.34328 0.34405 0.34412 Eigenvalues --- 0.34481 0.34509 0.34617 0.34655 0.34896 Eigenvalues --- 0.35056 0.40955 0.54790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.15456524D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.18950 -0.18950 Iteration 1 RMS(Cart)= 0.02417123 RMS(Int)= 0.00017789 Iteration 2 RMS(Cart)= 0.00027053 RMS(Int)= 0.00000591 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89814 0.00015 0.00119 0.00079 0.00199 2.90013 R2 2.05623 0.00079 -0.00048 0.00198 0.00150 2.05773 R3 2.06988 -0.00020 0.00012 -0.00052 -0.00040 2.06948 R4 2.06620 -0.00032 -0.00000 -0.00082 -0.00082 2.06537 R5 2.89690 0.00046 -0.00021 0.00131 0.00109 2.89800 R6 2.90218 -0.00041 -0.00121 -0.00155 -0.00276 2.89942 R7 2.07427 -0.00055 -0.00025 -0.00153 -0.00178 2.07250 R8 2.06211 -0.00010 0.00048 -0.00010 0.00038 2.06249 R9 2.06394 0.00013 0.00005 0.00036 0.00041 2.06435 R10 2.06912 -0.00001 0.00008 -0.00002 0.00006 2.06917 R11 2.88146 0.00091 0.00004 0.00270 0.00274 2.88420 R12 2.71677 -0.00062 0.00074 -0.00114 -0.00040 2.71636 R13 2.08169 -0.00047 -0.00013 -0.00131 -0.00143 2.08025 R14 2.06806 -0.00000 0.00006 0.00001 0.00008 2.06814 R15 2.06587 -0.00019 0.00005 -0.00050 -0.00045 2.06542 R16 2.06197 -0.00003 0.00027 0.00003 0.00030 2.06228 R17 1.81982 -0.00002 -0.00000 -0.00004 -0.00004 1.81978 A1 1.94470 -0.00006 0.00020 -0.00050 -0.00030 1.94439 A2 1.93046 0.00016 -0.00115 0.00096 -0.00019 1.93027 A3 1.92982 0.00006 0.00010 0.00041 0.00051 1.93033 A4 1.88631 -0.00008 0.00001 -0.00067 -0.00066 1.88565 A5 1.89323 -0.00004 0.00079 -0.00049 0.00030 1.89352 A6 1.87730 -0.00004 0.00009 0.00026 0.00035 1.87764 A7 1.92177 0.00037 -0.00005 0.00493 0.00488 1.92665 A8 1.93601 -0.00033 0.00134 -0.00006 0.00127 1.93727 A9 1.88959 -0.00006 0.00136 -0.00220 -0.00085 1.88874 A10 1.95620 0.00024 -0.00331 0.00239 -0.00093 1.95528 A11 1.89418 -0.00002 0.00047 0.00084 0.00130 1.89548 A12 1.86355 -0.00023 0.00037 -0.00642 -0.00606 1.85749 A13 1.97169 -0.00071 0.00102 -0.00431 -0.00329 1.96841 A14 1.91966 0.00038 0.00032 0.00263 0.00295 1.92261 A15 1.93792 0.00019 -0.00094 0.00079 -0.00015 1.93777 A16 1.87297 0.00018 -0.00028 0.00121 0.00093 1.87390 A17 1.88382 0.00019 -0.00052 0.00018 -0.00035 1.88347 A18 1.87399 -0.00021 0.00039 -0.00036 0.00003 1.87402 A19 1.99221 0.00082 -0.00320 0.00430 0.00108 1.99329 A20 1.86046 -0.00074 0.00248 -0.00268 -0.00021 1.86025 A21 1.88841 -0.00038 -0.00091 -0.00450 -0.00543 1.88297 A22 1.91789 0.00034 0.00071 0.00379 0.00451 1.92240 A23 1.90067 -0.00002 0.00012 0.00243 0.00253 1.90320 A24 1.90225 -0.00007 0.00100 -0.00392 -0.00293 1.89932 A25 1.92395 0.00023 0.00038 0.00139 0.00177 1.92572 A26 1.92844 0.00028 -0.00085 0.00140 0.00055 1.92899 A27 1.95446 -0.00030 0.00016 -0.00168 -0.00151 1.95295 A28 1.88734 -0.00027 0.00018 -0.00144 -0.00126 1.88608 A29 1.86927 0.00003 0.00026 0.00026 0.00052 1.86979 A30 1.89819 0.00001 -0.00010 0.00001 -0.00008 1.89811 A31 1.89631 -0.00016 0.00020 -0.00080 -0.00060 1.89571 D1 3.11263 -0.00004 -0.00213 0.00656 0.00443 3.11706 D2 -0.99495 0.00031 -0.00546 0.01313 0.00767 -0.98728 D3 1.04436 -0.00019 -0.00347 0.00402 0.00055 1.04491 D4 -1.07194 -0.00007 -0.00276 0.00603 0.00327 -1.06867 D5 1.10367 0.00028 -0.00610 0.01260 0.00651 1.11017 D6 -3.14021 -0.00022 -0.00411 0.00349 -0.00061 -3.14082 D7 1.00569 0.00002 -0.00332 0.00724 0.00391 1.00960 D8 -3.10189 0.00036 -0.00666 0.01381 0.00715 -3.09474 D9 -1.06257 -0.00013 -0.00467 0.00470 0.00003 -1.06255 D10 -3.03408 -0.00001 0.00968 0.02194 0.03162 -3.00246 D11 -0.94185 0.00001 0.01021 0.02246 0.03267 -0.90918 D12 1.12991 0.00011 0.01031 0.02419 0.03450 1.16441 D13 1.08516 -0.00003 0.01037 0.01667 0.02704 1.11219 D14 -3.10580 -0.00001 0.01090 0.01719 0.02809 -3.07771 D15 -1.03404 0.00009 0.01100 0.01892 0.02992 -1.00412 D16 -0.96863 0.00012 0.01158 0.02262 0.03421 -0.93442 D17 1.12360 0.00014 0.01211 0.02315 0.03526 1.15886 D18 -3.08783 0.00024 0.01222 0.02487 0.03710 -3.05073 D19 -3.13994 -0.00034 0.00826 -0.04492 -0.03667 3.10658 D20 1.02256 -0.00076 0.00758 -0.05048 -0.04289 0.97967 D21 -1.02108 -0.00010 0.00558 -0.04225 -0.03666 -1.05774 D22 -0.98396 0.00007 0.00678 -0.03680 -0.03004 -1.01400 D23 -3.10464 -0.00035 0.00610 -0.04237 -0.03627 -3.14091 D24 1.13490 0.00032 0.00410 -0.03413 -0.03004 1.10486 D25 1.08801 0.00004 0.00570 -0.03845 -0.03276 1.05524 D26 -1.03268 -0.00038 0.00502 -0.04402 -0.03899 -1.07166 D27 -3.07632 0.00029 0.00301 -0.03578 -0.03276 -3.10908 D28 -3.06892 0.00012 0.00360 0.00996 0.01356 -3.05536 D29 -0.98383 0.00012 0.00353 0.00994 0.01347 -0.97036 D30 1.13508 0.00012 0.00292 0.00979 0.01271 1.14779 D31 -0.98027 -0.00004 0.00517 0.01213 0.01730 -0.96297 D32 1.10483 -0.00004 0.00509 0.01211 0.01721 1.12203 D33 -3.05945 -0.00004 0.00448 0.01196 0.01645 -3.04300 D34 1.10220 0.00007 0.00688 0.01109 0.01797 1.12017 D35 -3.09589 0.00007 0.00680 0.01107 0.01788 -3.07802 D36 -0.97699 0.00007 0.00619 0.01092 0.01712 -0.95987 D37 3.09044 0.00062 0.00024 0.01117 0.01141 3.10184 D38 0.92318 -0.00011 0.00214 0.00533 0.00747 0.93065 D39 -1.15832 -0.00025 0.00098 0.00248 0.00347 -1.15485 Item Value Threshold Converged? Maximum Force 0.000907 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.059499 0.001800 NO RMS Displacement 0.024183 0.001200 NO Predicted change in Energy=-5.908742D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020111 -0.043534 0.021249 2 6 0 -0.018858 -0.024135 1.555807 3 6 0 1.418890 0.004269 2.088592 4 1 0 1.470820 -0.120855 3.171575 5 1 0 2.003013 -0.801874 1.638835 6 1 0 1.913486 0.947512 1.834416 7 6 0 -0.854329 1.145943 2.091530 8 6 0 -0.942703 1.206400 3.614022 9 1 0 -1.620876 2.007438 3.924116 10 1 0 -1.326285 0.264048 4.013304 11 1 0 0.027208 1.411793 4.070142 12 8 0 -2.167769 1.005693 1.524581 13 1 0 -2.728704 1.707591 1.871040 14 1 0 -0.405155 2.079924 1.720408 15 1 0 -0.505428 -0.940710 1.910673 16 1 0 -1.033430 -0.088687 -0.374798 17 1 0 0.459355 0.857437 -0.375808 18 1 0 0.537040 -0.906175 -0.352875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534681 0.000000 3 C 2.519309 1.533553 0.000000 4 H 3.486174 2.199819 1.091424 0.000000 5 H 2.699018 2.167887 1.092405 1.759634 0.000000 6 H 2.829937 2.180750 1.094960 1.767867 1.762561 7 C 2.529197 1.534306 2.543807 2.859650 3.487597 8 C 3.914272 2.569816 3.057642 2.789705 4.075754 9 H 4.690554 3.507512 4.077010 3.828124 5.123214 10 H 4.211555 2.798519 3.362735 2.946261 4.225934 11 H 4.302761 2.895840 2.800793 2.289203 3.836064 12 O 2.823707 2.383137 3.766309 4.149823 4.547063 13 H 3.718150 3.231332 4.489005 4.761366 5.361015 14 H 2.746720 2.145549 2.787659 3.235521 3.756420 15 H 2.147179 1.096718 2.151195 2.483464 2.526945 16 H 1.088902 2.181917 3.477184 4.341551 3.712592 17 H 1.095121 2.176463 2.778826 3.816287 3.032323 18 H 1.092948 2.174875 2.750878 3.729668 2.475250 6 7 8 9 10 6 H 0.000000 7 C 2.786805 0.000000 8 C 3.375179 1.526253 0.000000 9 H 4.240519 2.165211 1.094413 0.000000 10 H 3.963684 2.166494 1.092972 1.770352 0.000000 11 H 2.961768 2.182359 1.091310 1.758493 1.775526 12 O 4.093412 1.437437 2.430398 2.657132 2.729812 13 H 4.704145 1.969097 2.545384 2.352086 2.939368 14 H 2.582915 1.100821 2.153549 2.517848 3.066473 15 H 3.069583 2.123337 2.775372 3.740288 2.558575 16 H 3.826049 2.763903 4.194779 4.818661 4.411986 17 H 2.647206 2.810117 4.243381 4.913167 4.775450 18 H 3.180409 3.481696 4.731689 5.606995 4.889266 11 12 13 14 15 11 H 0.000000 12 O 3.385664 0.000000 13 H 3.538162 0.962985 0.000000 14 H 2.480843 2.073434 2.358008 0.000000 15 H 3.237480 2.588616 3.458037 3.028280 0.000000 16 H 4.809770 2.468205 3.338316 3.080177 2.495617 17 H 4.501170 3.245804 3.991842 2.576039 3.064659 18 H 5.019560 3.807371 4.737367 3.755398 2.492304 16 17 18 16 H 0.000000 17 H 1.767359 0.000000 18 H 1.770633 1.765471 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.568772 -1.155464 0.058371 2 6 0 -0.690610 0.044323 -0.321874 3 6 0 -1.385787 1.357191 0.058775 4 1 0 -0.861576 2.237484 -0.317379 5 1 0 -2.397810 1.380101 -0.351876 6 1 0 -1.471779 1.455350 1.145931 7 6 0 0.703186 -0.072719 0.308783 8 6 0 1.655099 1.061221 -0.062015 9 1 0 2.651731 0.870559 0.348001 10 1 0 1.745844 1.145698 -1.147932 11 1 0 1.321071 2.020142 0.337803 12 8 0 1.243591 -1.333352 -0.121324 13 1 0 2.135895 -1.421228 0.229977 14 1 0 0.578756 -0.094170 1.402339 15 1 0 -0.541656 0.029527 -1.408329 16 1 0 -1.101277 -2.096509 -0.227269 17 1 0 -1.743385 -1.177877 1.139249 18 1 0 -2.543231 -1.089569 -0.432162 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3706925 2.9705392 1.9224323 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.8274722928 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.91D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/611589/Gau-8666.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000116 -0.000414 0.001121 Ang= -0.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -273.077292554 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265840 0.000149850 0.000494223 2 6 -0.000003755 -0.000432332 -0.000605028 3 6 0.000195955 -0.000011641 0.000044427 4 1 -0.000329629 0.000078945 -0.000054046 5 1 0.000009270 0.000095132 0.000030249 6 1 0.000069886 -0.000078541 -0.000026348 7 6 -0.000261012 0.000469779 -0.000204824 8 6 -0.000225120 -0.000050333 -0.000058690 9 1 0.000036007 -0.000088864 -0.000009204 10 1 -0.000039701 0.000092880 0.000091650 11 1 0.000071298 -0.000067598 -0.000202689 12 8 0.000322827 -0.000043495 0.000479745 13 1 0.000042198 0.000032203 0.000006337 14 1 -0.000087665 0.000197972 0.000084085 15 1 0.000077133 -0.000319281 -0.000073165 16 1 -0.000066191 0.000021328 0.000001141 17 1 -0.000035049 -0.000050880 -0.000141776 18 1 -0.000042292 0.000004876 0.000143912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605028 RMS 0.000196926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000556129 RMS 0.000163639 Search for a local minimum. Step number 4 out of a maximum of 97 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 2 3 4 DE= -3.96D-05 DEPred=-5.91D-05 R= 6.70D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 1.1538D+00 4.6178D-01 Trust test= 6.70D-01 RLast= 1.54D-01 DXMaxT set to 6.86D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00264 0.00342 0.00381 0.00416 0.01194 Eigenvalues --- 0.03409 0.04308 0.04815 0.05045 0.05217 Eigenvalues --- 0.05319 0.05448 0.05494 0.05579 0.05616 Eigenvalues --- 0.05665 0.08033 0.15627 0.15788 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16016 0.16136 0.16848 0.17064 0.17746 Eigenvalues --- 0.22275 0.28860 0.29277 0.30156 0.30447 Eigenvalues --- 0.33829 0.34273 0.34334 0.34405 0.34413 Eigenvalues --- 0.34475 0.34517 0.34619 0.34668 0.34849 Eigenvalues --- 0.35065 0.41320 0.54790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.90990437D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.72700 0.30294 -0.02994 Iteration 1 RMS(Cart)= 0.00809584 RMS(Int)= 0.00002106 Iteration 2 RMS(Cart)= 0.00003090 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90013 -0.00050 -0.00035 -0.00117 -0.00153 2.89860 R2 2.05773 0.00006 -0.00049 0.00087 0.00038 2.05811 R3 2.06948 -0.00001 0.00013 -0.00021 -0.00008 2.06940 R4 2.06537 -0.00008 0.00022 -0.00043 -0.00020 2.06517 R5 2.89800 -0.00005 -0.00033 0.00034 0.00001 2.89801 R6 2.89942 0.00056 0.00056 0.00109 0.00165 2.90107 R7 2.07250 0.00021 0.00045 -0.00002 0.00042 2.07292 R8 2.06249 -0.00008 -0.00003 -0.00028 -0.00031 2.06218 R9 2.06435 -0.00008 -0.00010 -0.00005 -0.00015 2.06419 R10 2.06917 -0.00003 -0.00000 -0.00009 -0.00009 2.06909 R11 2.88420 -0.00017 -0.00074 0.00047 -0.00027 2.88393 R12 2.71636 -0.00053 0.00023 -0.00145 -0.00122 2.71514 R13 2.08025 0.00010 0.00037 -0.00019 0.00018 2.08044 R14 2.06814 -0.00009 -0.00001 -0.00019 -0.00021 2.06794 R15 2.06542 -0.00003 0.00013 -0.00024 -0.00011 2.06531 R16 2.06228 -0.00003 -0.00004 -0.00011 -0.00015 2.06213 R17 1.81978 0.00000 0.00001 -0.00001 0.00000 1.81978 A1 1.94439 -0.00005 0.00011 -0.00052 -0.00041 1.94399 A2 1.93027 0.00027 -0.00013 0.00195 0.00182 1.93209 A3 1.93033 -0.00022 -0.00012 -0.00097 -0.00110 1.92924 A4 1.88565 -0.00008 0.00018 -0.00036 -0.00018 1.88547 A5 1.89352 0.00008 0.00004 -0.00031 -0.00027 1.89326 A6 1.87764 -0.00000 -0.00008 0.00022 0.00014 1.87778 A7 1.92665 0.00014 -0.00134 0.00202 0.00068 1.92733 A8 1.93727 0.00020 -0.00013 0.00087 0.00074 1.93801 A9 1.88874 -0.00012 0.00045 -0.00118 -0.00073 1.88801 A10 1.95528 -0.00035 -0.00027 -0.00017 -0.00044 1.95484 A11 1.89548 -0.00002 -0.00028 -0.00084 -0.00112 1.89436 A12 1.85749 0.00014 0.00171 -0.00090 0.00081 1.85830 A13 1.96841 -0.00050 0.00106 -0.00399 -0.00293 1.96548 A14 1.92261 0.00014 -0.00076 0.00162 0.00087 1.92348 A15 1.93777 0.00017 -0.00011 0.00117 0.00106 1.93883 A16 1.87390 0.00018 -0.00030 0.00122 0.00092 1.87482 A17 1.88347 0.00013 0.00001 0.00044 0.00045 1.88392 A18 1.87402 -0.00011 0.00005 -0.00033 -0.00028 1.87375 A19 1.99329 -0.00020 -0.00080 0.00100 0.00020 1.99349 A20 1.86025 0.00024 0.00045 -0.00046 -0.00001 1.86024 A21 1.88297 0.00013 0.00134 0.00011 0.00145 1.88442 A22 1.92240 -0.00016 -0.00112 -0.00009 -0.00121 1.92119 A23 1.90320 -0.00001 -0.00067 0.00010 -0.00058 1.90262 A24 1.89932 0.00002 0.00096 -0.00074 0.00022 1.89955 A25 1.92572 0.00005 -0.00042 0.00070 0.00027 1.92599 A26 1.92899 0.00022 -0.00028 0.00163 0.00134 1.93034 A27 1.95295 -0.00034 0.00044 -0.00223 -0.00179 1.95116 A28 1.88608 -0.00010 0.00037 -0.00074 -0.00037 1.88571 A29 1.86979 0.00013 -0.00010 0.00052 0.00042 1.87020 A30 1.89811 0.00005 0.00001 0.00013 0.00014 1.89824 A31 1.89571 -0.00009 0.00019 -0.00069 -0.00050 1.89522 D1 3.11706 0.00004 -0.00155 0.00388 0.00233 3.11939 D2 -0.98728 -0.00017 -0.00296 0.00574 0.00279 -0.98450 D3 1.04491 0.00004 -0.00070 0.00444 0.00374 1.04865 D4 -1.06867 0.00008 -0.00133 0.00439 0.00306 -1.06561 D5 1.11017 -0.00012 -0.00274 0.00625 0.00351 1.11369 D6 -3.14082 0.00009 -0.00048 0.00495 0.00447 -3.13635 D7 1.00960 0.00011 -0.00159 0.00528 0.00369 1.01329 D8 -3.09474 -0.00009 -0.00300 0.00715 0.00414 -3.09060 D9 -1.06255 0.00012 -0.00075 0.00584 0.00510 -1.05745 D10 -3.00246 0.00002 -0.00710 0.00158 -0.00553 -3.00799 D11 -0.90918 0.00001 -0.00731 0.00160 -0.00570 -0.91488 D12 1.16441 0.00008 -0.00779 0.00297 -0.00482 1.15959 D13 1.11219 -0.00010 -0.00574 -0.00093 -0.00667 1.10552 D14 -3.07771 -0.00010 -0.00595 -0.00090 -0.00684 -3.08456 D15 -1.00412 -0.00004 -0.00643 0.00047 -0.00596 -1.01008 D16 -0.93442 -0.00006 -0.00751 0.00081 -0.00670 -0.94112 D17 1.15886 -0.00006 -0.00771 0.00084 -0.00688 1.15198 D18 -3.05073 0.00000 -0.00820 0.00221 -0.00599 -3.05673 D19 3.10658 0.00002 0.01131 0.00019 0.01151 3.11809 D20 0.97967 0.00018 0.01291 0.00001 0.01292 0.99259 D21 -1.05774 -0.00003 0.01089 0.00105 0.01194 -1.04580 D22 -1.01400 0.00010 0.00927 0.00335 0.01262 -1.00139 D23 -3.14091 0.00025 0.01086 0.00316 0.01403 -3.12688 D24 1.10486 0.00005 0.00885 0.00420 0.01306 1.11792 D25 1.05524 -0.00003 0.00984 0.00167 0.01152 1.06676 D26 -1.07166 0.00013 0.01144 0.00149 0.01293 -1.05874 D27 -3.10908 -0.00008 0.00942 0.00253 0.01195 -3.09712 D28 -3.05536 -0.00005 -0.00313 -0.00011 -0.00325 -3.05861 D29 -0.97036 -0.00001 -0.00312 0.00045 -0.00267 -0.97303 D30 1.14779 -0.00003 -0.00301 0.00022 -0.00279 1.14500 D31 -0.96297 0.00000 -0.00391 -0.00010 -0.00401 -0.96697 D32 1.12203 0.00005 -0.00389 0.00046 -0.00343 1.11860 D33 -3.04300 0.00002 -0.00378 0.00024 -0.00355 -3.04655 D34 1.12017 -0.00008 -0.00382 -0.00100 -0.00482 1.11535 D35 -3.07802 -0.00004 -0.00381 -0.00044 -0.00424 -3.08226 D36 -0.95987 -0.00006 -0.00370 -0.00066 -0.00436 -0.96423 D37 3.10184 -0.00014 -0.00308 0.00326 0.00019 3.10203 D38 0.93065 0.00004 -0.00170 0.00239 0.00069 0.93134 D39 -1.15485 0.00015 -0.00079 0.00278 0.00199 -1.15286 Item Value Threshold Converged? Maximum Force 0.000556 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.022550 0.001800 NO RMS Displacement 0.008094 0.001200 NO Predicted change in Energy=-9.566535D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015939 -0.039514 0.018788 2 6 0 -0.020227 -0.024349 1.552579 3 6 0 1.415241 0.001560 2.091618 4 1 0 1.458888 -0.121270 3.175064 5 1 0 1.999870 -0.806976 1.647042 6 1 0 1.914142 0.942770 1.838524 7 6 0 -0.857578 1.144816 2.089862 8 6 0 -0.937853 1.209640 3.612479 9 1 0 -1.614665 2.011082 3.924117 10 1 0 -1.318126 0.268641 4.017909 11 1 0 0.035023 1.417353 4.060983 12 8 0 -2.173552 0.996953 1.532442 13 1 0 -2.734754 1.698010 1.880168 14 1 0 -0.415354 2.080283 1.713880 15 1 0 -0.507645 -0.942652 1.902474 16 1 0 -1.028286 -0.080497 -0.380734 17 1 0 0.468024 0.860059 -0.375865 18 1 0 0.538956 -0.903826 -0.354519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533872 0.000000 3 C 2.519243 1.533558 0.000000 4 H 3.484806 2.197642 1.091260 0.000000 5 H 2.702535 2.168460 1.092323 1.760030 0.000000 6 H 2.828698 2.181483 1.094913 1.767987 1.762279 7 C 2.529890 1.535180 2.544158 2.854233 3.488637 8 C 3.914707 2.570594 3.051152 2.776152 4.069386 9 H 4.691744 3.508476 4.071432 3.815067 5.117752 10 H 4.217063 2.801470 3.354583 2.928177 4.217471 11 H 4.297022 2.893725 2.790676 2.275875 3.825621 12 O 2.832085 2.383332 3.766021 4.140440 4.548048 13 H 3.725008 3.231485 4.488331 4.751123 5.361527 14 H 2.743430 2.147469 2.795506 3.239549 3.764843 15 H 2.146091 1.096942 2.150535 2.482217 2.524140 16 H 1.089103 2.181063 3.477079 4.339515 3.716097 17 H 1.095081 2.177031 2.778976 3.814959 3.036068 18 H 1.092841 2.173290 2.751578 3.730499 2.479898 6 7 8 9 10 6 H 0.000000 7 C 2.790417 0.000000 8 C 3.369275 1.526109 0.000000 9 H 4.235974 2.165199 1.094304 0.000000 10 H 3.956227 2.167291 1.092914 1.769981 0.000000 11 H 2.948838 2.180901 1.091232 1.758612 1.775501 12 O 4.099496 1.436791 2.428733 2.657239 2.727589 13 H 4.710028 1.968194 2.543277 2.351667 2.935961 14 H 2.595386 1.100919 2.153068 2.515608 3.066854 15 H 3.069847 2.124874 2.782366 3.746609 2.568886 16 H 3.824927 2.763038 4.197425 4.821854 4.421986 17 H 2.646057 2.813915 4.243299 4.914498 4.779682 18 H 3.179700 3.481701 4.731255 5.607272 4.893011 11 12 13 14 15 11 H 0.000000 12 O 3.383498 0.000000 13 H 3.536437 0.962986 0.000000 14 H 2.480163 2.073110 2.356566 0.000000 15 H 3.243959 2.583455 3.454506 3.030219 0.000000 16 H 4.806561 2.476443 3.344667 3.071167 2.495479 17 H 4.492626 3.261641 4.006200 2.576110 3.064723 18 H 5.013828 3.811992 4.741367 3.754183 2.488152 16 17 18 16 H 0.000000 17 H 1.767375 0.000000 18 H 1.770539 1.765439 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.573006 -1.153136 0.065165 2 6 0 -0.691642 0.041299 -0.321212 3 6 0 -1.381783 1.358807 0.052524 4 1 0 -0.849270 2.233277 -0.325073 5 1 0 -2.391827 1.386621 -0.362457 6 1 0 -1.471996 1.461930 1.138831 7 6 0 0.703247 -0.076319 0.309048 8 6 0 1.652908 1.061324 -0.055533 9 1 0 2.649052 0.872215 0.356095 10 1 0 1.746528 1.151245 -1.140711 11 1 0 1.314044 2.016943 0.347889 12 8 0 1.246727 -1.332069 -0.129231 13 1 0 2.139155 -1.419580 0.221849 14 1 0 0.580504 -0.104474 1.402742 15 1 0 -0.544638 0.020646 -1.408063 16 1 0 -1.107048 -2.097148 -0.213886 17 1 0 -1.751064 -1.169361 1.145551 18 1 0 -2.545599 -1.087614 -0.428872 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3725709 2.9689724 1.9223595 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.8293171296 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.89D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/611589/Gau-8666.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000086 0.000094 0.000327 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -273.077302879 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010097 0.000079388 0.000200601 2 6 0.000046214 -0.000095269 -0.000212031 3 6 0.000072955 -0.000001568 0.000062450 4 1 -0.000058715 -0.000002863 -0.000028700 5 1 -0.000010457 0.000032076 -0.000006949 6 1 0.000016012 -0.000014401 -0.000013465 7 6 -0.000180496 0.000073541 -0.000027471 8 6 0.000047116 0.000008100 0.000020856 9 1 -0.000003815 -0.000018942 -0.000027950 10 1 -0.000012413 0.000010654 0.000007170 11 1 0.000005204 0.000003373 -0.000010020 12 8 0.000076837 -0.000050974 0.000075572 13 1 -0.000012102 0.000016830 -0.000059051 14 1 0.000032350 0.000043537 0.000053330 15 1 0.000007373 -0.000054888 0.000004015 16 1 -0.000020163 0.000006275 0.000000044 17 1 -0.000000194 -0.000013911 -0.000039447 18 1 -0.000015803 -0.000020958 0.000001046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212031 RMS 0.000059490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162617 RMS 0.000034674 Search for a local minimum. Step number 5 out of a maximum of 97 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 2 3 4 5 DE= -1.03D-05 DEPred=-9.57D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.52D-02 DXNew= 1.1538D+00 1.3566D-01 Trust test= 1.08D+00 RLast= 4.52D-02 DXMaxT set to 6.86D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00269 0.00322 0.00384 0.00419 0.01165 Eigenvalues --- 0.03380 0.04323 0.04831 0.05059 0.05187 Eigenvalues --- 0.05334 0.05433 0.05510 0.05573 0.05615 Eigenvalues --- 0.05675 0.08015 0.14556 0.15795 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16014 Eigenvalues --- 0.16070 0.16217 0.16807 0.17105 0.18273 Eigenvalues --- 0.23354 0.28854 0.29235 0.29777 0.30265 Eigenvalues --- 0.33828 0.34215 0.34315 0.34405 0.34412 Eigenvalues --- 0.34467 0.34536 0.34620 0.34661 0.34803 Eigenvalues --- 0.35092 0.40855 0.54790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.12980287D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51528 -0.38495 -0.13886 0.00853 Iteration 1 RMS(Cart)= 0.00166371 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89860 -0.00016 -0.00058 -0.00014 -0.00072 2.89788 R2 2.05811 0.00002 0.00041 -0.00031 0.00010 2.05821 R3 2.06940 0.00000 -0.00010 0.00010 -0.00000 2.06940 R4 2.06517 0.00001 -0.00021 0.00023 0.00001 2.06518 R5 2.89801 0.00002 0.00016 -0.00006 0.00009 2.89810 R6 2.90107 0.00010 0.00055 -0.00007 0.00047 2.90154 R7 2.07292 0.00004 -0.00000 0.00015 0.00015 2.07307 R8 2.06218 -0.00003 -0.00013 0.00003 -0.00010 2.06208 R9 2.06419 -0.00003 -0.00003 -0.00007 -0.00010 2.06410 R10 2.06909 -0.00000 -0.00004 0.00003 -0.00002 2.06907 R11 2.88393 -0.00001 0.00021 -0.00025 -0.00003 2.88389 R12 2.71514 -0.00006 -0.00071 0.00050 -0.00022 2.71492 R13 2.08044 0.00003 -0.00009 0.00019 0.00010 2.08054 R14 2.06794 -0.00002 -0.00010 0.00002 -0.00008 2.06786 R15 2.06531 -0.00000 -0.00012 0.00009 -0.00003 2.06528 R16 2.06213 0.00000 -0.00005 0.00007 0.00002 2.06215 R17 1.81978 -0.00000 -0.00000 0.00000 -0.00000 1.81978 A1 1.94399 -0.00002 -0.00026 -0.00002 -0.00028 1.94371 A2 1.93209 0.00007 0.00096 -0.00022 0.00074 1.93283 A3 1.92924 -0.00001 -0.00050 0.00032 -0.00018 1.92906 A4 1.88547 -0.00002 -0.00018 0.00006 -0.00012 1.88535 A5 1.89326 0.00000 -0.00013 -0.00007 -0.00021 1.89305 A6 1.87778 -0.00001 0.00011 -0.00008 0.00003 1.87781 A7 1.92733 0.00006 0.00099 -0.00037 0.00061 1.92794 A8 1.93801 -0.00006 0.00048 -0.00078 -0.00030 1.93771 A9 1.88801 -0.00001 -0.00055 0.00041 -0.00014 1.88787 A10 1.95484 0.00000 -0.00020 0.00017 -0.00003 1.95480 A11 1.89436 -0.00003 -0.00043 0.00016 -0.00027 1.89409 A12 1.85830 0.00003 -0.00039 0.00049 0.00010 1.85840 A13 1.96548 -0.00008 -0.00198 0.00116 -0.00083 1.96465 A14 1.92348 0.00000 0.00082 -0.00075 0.00006 1.92354 A15 1.93883 0.00003 0.00057 -0.00026 0.00031 1.93914 A16 1.87482 0.00004 0.00061 -0.00028 0.00033 1.87515 A17 1.88392 0.00003 0.00021 0.00011 0.00032 1.88424 A18 1.87375 -0.00002 -0.00016 -0.00001 -0.00016 1.87358 A19 1.99349 0.00004 0.00039 -0.00031 0.00008 1.99357 A20 1.86024 -0.00007 -0.00014 -0.00024 -0.00038 1.85986 A21 1.88442 0.00002 0.00008 -0.00007 0.00001 1.88443 A22 1.92119 0.00004 -0.00007 0.00050 0.00044 1.92163 A23 1.90262 -0.00006 0.00003 -0.00068 -0.00065 1.90197 A24 1.89955 0.00003 -0.00031 0.00087 0.00055 1.90010 A25 1.92599 -0.00004 0.00035 -0.00069 -0.00033 1.92566 A26 1.93034 0.00002 0.00080 -0.00055 0.00025 1.93058 A27 1.95116 -0.00001 -0.00113 0.00101 -0.00012 1.95104 A28 1.88571 -0.00000 -0.00036 0.00023 -0.00013 1.88557 A29 1.87020 0.00002 0.00027 -0.00009 0.00018 1.87038 A30 1.89824 0.00000 0.00006 0.00010 0.00017 1.89841 A31 1.89522 0.00006 -0.00034 0.00084 0.00050 1.89572 D1 3.11939 -0.00000 0.00187 0.00099 0.00286 3.12225 D2 -0.98450 0.00000 0.00268 0.00037 0.00305 -0.98145 D3 1.04865 -0.00000 0.00216 0.00077 0.00293 1.05158 D4 -1.06561 0.00000 0.00213 0.00091 0.00303 -1.06258 D5 1.11369 0.00001 0.00293 0.00029 0.00322 1.11691 D6 -3.13635 0.00000 0.00241 0.00069 0.00310 -3.13326 D7 1.01329 0.00002 0.00256 0.00088 0.00343 1.01672 D8 -3.09060 0.00002 0.00336 0.00026 0.00362 -3.08698 D9 -1.05745 0.00002 0.00284 0.00066 0.00350 -1.05396 D10 -3.00799 -0.00001 0.00084 -0.00034 0.00050 -3.00748 D11 -0.91488 -0.00002 0.00086 -0.00045 0.00041 -0.91447 D12 1.15959 -0.00002 0.00155 -0.00111 0.00044 1.16004 D13 1.10552 0.00002 -0.00038 0.00084 0.00046 1.10598 D14 -3.08456 0.00002 -0.00036 0.00072 0.00037 -3.08419 D15 -1.01008 0.00001 0.00033 0.00007 0.00040 -1.00968 D16 -0.94112 0.00000 0.00048 0.00004 0.00052 -0.94060 D17 1.15198 -0.00000 0.00051 -0.00007 0.00043 1.15242 D18 -3.05673 -0.00000 0.00120 -0.00073 0.00047 -3.05626 D19 3.11809 0.00000 0.00078 0.00084 0.00162 3.11971 D20 0.99259 -0.00003 0.00072 0.00057 0.00129 0.99388 D21 -1.04580 -0.00003 0.00113 -0.00028 0.00084 -1.04495 D22 -1.00139 0.00004 0.00228 -0.00011 0.00217 -0.99921 D23 -3.12688 0.00001 0.00223 -0.00038 0.00185 -3.12504 D24 1.11792 0.00001 0.00263 -0.00123 0.00140 1.11931 D25 1.06676 0.00002 0.00141 0.00048 0.00189 1.06865 D26 -1.05874 -0.00000 0.00135 0.00021 0.00156 -1.05718 D27 -3.09712 -0.00001 0.00175 -0.00064 0.00111 -3.09601 D28 -3.05861 0.00002 -0.00007 0.00025 0.00018 -3.05843 D29 -0.97303 0.00001 0.00022 -0.00026 -0.00004 -0.97308 D30 1.14500 0.00002 0.00009 0.00017 0.00026 1.14526 D31 -0.96697 -0.00002 -0.00004 0.00010 0.00005 -0.96692 D32 1.11860 -0.00003 0.00025 -0.00041 -0.00017 1.11843 D33 -3.04655 -0.00002 0.00011 0.00002 0.00013 -3.04642 D34 1.11535 0.00001 -0.00045 0.00104 0.00059 1.11594 D35 -3.08226 -0.00000 -0.00016 0.00053 0.00037 -3.08189 D36 -0.96423 0.00001 -0.00029 0.00096 0.00067 -0.96356 D37 3.10203 0.00004 0.00157 0.00175 0.00333 3.10536 D38 0.93134 0.00001 0.00123 0.00198 0.00321 0.93455 D39 -1.15286 0.00004 0.00143 0.00198 0.00341 -1.14945 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.006950 0.001800 NO RMS Displacement 0.001664 0.001200 NO Predicted change in Energy=-5.540959D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015806 -0.038764 0.018800 2 6 0 -0.020109 -0.024491 1.552219 3 6 0 1.415063 0.001398 2.092182 4 1 0 1.457192 -0.122613 3.175498 5 1 0 2.000278 -0.806445 1.647239 6 1 0 1.914055 0.942928 1.840497 7 6 0 -0.858149 1.144358 2.089828 8 6 0 -0.936951 1.210041 3.612467 9 1 0 -1.614392 2.010960 3.923933 10 1 0 -1.315934 0.269055 4.019100 11 1 0 0.036195 1.419218 4.059733 12 8 0 -2.174176 0.994738 1.533301 13 1 0 -2.735561 1.696925 1.878438 14 1 0 -0.416723 2.080133 1.713511 15 1 0 -0.507348 -0.943235 1.901460 16 1 0 -1.028404 -0.076819 -0.380522 17 1 0 0.470586 0.859404 -0.376064 18 1 0 0.536348 -0.904709 -0.354811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533492 0.000000 3 C 2.519507 1.533607 0.000000 4 H 3.484465 2.197062 1.091204 0.000000 5 H 2.702913 2.168512 1.092273 1.760155 0.000000 6 H 2.829605 2.181741 1.094905 1.768142 1.762125 7 C 2.529521 1.535429 2.544377 2.853891 3.488856 8 C 3.914392 2.570853 3.050255 2.774676 4.068863 9 H 4.691152 3.508536 4.070780 3.814042 5.117318 10 H 4.217521 2.801933 3.353058 2.924944 4.216596 11 H 4.296226 2.893975 2.789758 2.275598 3.825091 12 O 2.832032 2.383105 3.765861 4.139096 4.547890 13 H 3.723969 3.231621 4.488673 4.751028 5.361761 14 H 2.742719 2.147733 2.796421 3.240532 3.765450 15 H 2.145714 1.097023 2.150435 2.481131 2.524188 16 H 1.089156 2.180570 3.477199 4.338843 3.717133 17 H 1.095080 2.177230 2.778570 3.814622 3.034594 18 H 1.092849 2.172830 2.753351 3.731314 2.482126 6 7 8 9 10 6 H 0.000000 7 C 2.790672 0.000000 8 C 3.367412 1.526090 0.000000 9 H 4.234541 2.164912 1.094262 0.000000 10 H 3.953889 2.167444 1.092901 1.769850 0.000000 11 H 2.945882 2.180808 1.091245 1.758704 1.775606 12 O 4.100084 1.436676 2.428994 2.657290 2.728075 13 H 4.710508 1.968424 2.545371 2.353654 2.938807 14 H 2.596514 1.100975 2.152610 2.514987 3.066646 15 H 3.069938 2.125227 2.783649 3.747428 2.570576 16 H 3.825033 2.760958 4.196228 4.819806 4.422553 17 H 2.646455 2.815557 4.244112 4.915607 4.780966 18 H 3.182957 3.481315 4.730969 5.606644 4.892828 11 12 13 14 15 11 H 0.000000 12 O 3.383605 0.000000 13 H 3.538051 0.962985 0.000000 14 H 2.479254 2.073451 2.356069 0.000000 15 H 3.245731 2.582556 3.454839 3.030559 0.000000 16 H 4.804931 2.474620 3.341176 3.067828 2.495919 17 H 4.492036 3.264775 4.007943 2.577561 3.064796 18 H 5.013879 3.810486 4.739334 3.754408 2.486270 16 17 18 16 H 0.000000 17 H 1.767344 0.000000 18 H 1.770455 1.765466 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572837 -1.153032 0.066266 2 6 0 -0.691914 0.040928 -0.321074 3 6 0 -1.381347 1.359145 0.051670 4 1 0 -0.848223 2.232412 -0.327684 5 1 0 -2.391621 1.386926 -0.362617 6 1 0 -1.470913 1.463823 1.137873 7 6 0 0.703367 -0.076698 0.308925 8 6 0 1.652509 1.061691 -0.054598 9 1 0 2.648675 0.872164 0.356673 10 1 0 1.746152 1.152955 -1.139648 11 1 0 1.313340 2.016662 0.350138 12 8 0 1.246672 -1.331952 -0.130614 13 1 0 2.138161 -1.421526 0.222323 14 1 0 0.580889 -0.105210 1.402695 15 1 0 -0.545364 0.019475 -1.408052 16 1 0 -1.105319 -2.097203 -0.209830 17 1 0 -1.753555 -1.167482 1.146235 18 1 0 -2.544268 -1.089576 -0.430335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3715365 2.9697567 1.9225377 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.8342421748 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.89D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/611589/Gau-8666.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000045 0.000004 0.000009 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -273.077303609 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009327 -0.000009022 0.000011171 2 6 0.000010106 0.000017368 -0.000041252 3 6 -0.000007793 -0.000000115 0.000021044 4 1 0.000013940 -0.000005567 -0.000006443 5 1 0.000000900 -0.000007729 -0.000006865 6 1 -0.000004365 0.000001398 -0.000001621 7 6 -0.000033579 -0.000002404 -0.000013564 8 6 -0.000011871 0.000000153 0.000009789 9 1 -0.000008681 0.000002474 0.000002199 10 1 -0.000003175 -0.000005377 0.000006632 11 1 -0.000012826 0.000001419 -0.000007184 12 8 0.000038103 -0.000020319 0.000074046 13 1 0.000010728 0.000023962 -0.000030851 14 1 -0.000011244 0.000006624 -0.000001954 15 1 0.000002702 0.000009645 0.000006627 16 1 0.000010046 -0.000005904 -0.000000399 17 1 0.000011076 -0.000001142 0.000004923 18 1 0.000005261 -0.000005464 -0.000026299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074046 RMS 0.000016987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062905 RMS 0.000013714 Search for a local minimum. Step number 6 out of a maximum of 97 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 2 3 4 5 6 DE= -7.29D-07 DEPred=-5.54D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.25D-02 DXMaxT set to 6.86D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00308 0.00384 0.00417 0.00890 Eigenvalues --- 0.03371 0.04369 0.04879 0.05052 0.05220 Eigenvalues --- 0.05370 0.05450 0.05515 0.05605 0.05626 Eigenvalues --- 0.05675 0.08015 0.15188 0.15880 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16051 Eigenvalues --- 0.16228 0.16754 0.17101 0.17906 0.19026 Eigenvalues --- 0.23374 0.28510 0.29282 0.29933 0.30464 Eigenvalues --- 0.33824 0.34280 0.34364 0.34408 0.34417 Eigenvalues --- 0.34490 0.34622 0.34645 0.34838 0.34882 Eigenvalues --- 0.35064 0.40544 0.54790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-3.17295402D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29830 -0.17077 -0.09278 -0.02789 -0.00687 Iteration 1 RMS(Cart)= 0.00085497 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89788 0.00001 -0.00030 0.00016 -0.00013 2.89775 R2 2.05821 -0.00001 0.00011 -0.00010 0.00002 2.05822 R3 2.06940 0.00000 -0.00002 0.00002 0.00000 2.06940 R4 2.06518 0.00002 -0.00005 0.00008 0.00003 2.06522 R5 2.89810 0.00000 0.00006 -0.00002 0.00004 2.89813 R6 2.90154 0.00004 0.00021 0.00003 0.00024 2.90178 R7 2.07307 -0.00001 0.00003 -0.00002 0.00001 2.07308 R8 2.06208 -0.00001 -0.00004 0.00000 -0.00004 2.06204 R9 2.06410 0.00001 -0.00003 0.00004 0.00001 2.06410 R10 2.06907 -0.00000 -0.00001 0.00000 -0.00001 2.06906 R11 2.88389 0.00001 0.00005 0.00000 0.00005 2.88395 R12 2.71492 -0.00006 -0.00021 -0.00002 -0.00023 2.71469 R13 2.08054 0.00000 0.00000 0.00002 0.00002 2.08056 R14 2.06786 0.00001 -0.00004 0.00004 -0.00000 2.06786 R15 2.06528 0.00001 -0.00004 0.00004 0.00001 2.06529 R16 2.06215 -0.00001 0.00001 -0.00004 -0.00003 2.06213 R17 1.81978 0.00000 -0.00000 0.00000 0.00000 1.81978 A1 1.94371 0.00000 -0.00014 0.00009 -0.00005 1.94366 A2 1.93283 -0.00001 0.00040 -0.00030 0.00011 1.93294 A3 1.92906 0.00003 -0.00017 0.00030 0.00013 1.92918 A4 1.88535 0.00001 -0.00008 0.00008 -0.00000 1.88535 A5 1.89305 -0.00002 -0.00006 -0.00006 -0.00011 1.89293 A6 1.87781 -0.00001 0.00004 -0.00012 -0.00008 1.87773 A7 1.92794 -0.00002 0.00044 -0.00030 0.00013 1.92808 A8 1.93771 0.00001 0.00010 -0.00000 0.00009 1.93780 A9 1.88787 0.00001 -0.00012 0.00010 -0.00002 1.88785 A10 1.95480 0.00002 -0.00022 0.00027 0.00005 1.95485 A11 1.89409 -0.00000 -0.00016 -0.00000 -0.00016 1.89392 A12 1.85840 -0.00001 -0.00006 -0.00005 -0.00011 1.85829 A13 1.96465 0.00002 -0.00070 0.00057 -0.00013 1.96452 A14 1.92354 -0.00001 0.00024 -0.00027 -0.00003 1.92352 A15 1.93914 -0.00001 0.00019 -0.00015 0.00004 1.93918 A16 1.87515 -0.00001 0.00024 -0.00017 0.00007 1.87522 A17 1.88424 -0.00000 0.00012 -0.00002 0.00010 1.88435 A18 1.87358 0.00001 -0.00007 0.00002 -0.00005 1.87354 A19 1.99357 0.00004 -0.00003 0.00022 0.00019 1.99376 A20 1.85986 -0.00000 -0.00003 -0.00003 -0.00006 1.85980 A21 1.88443 -0.00001 -0.00003 0.00002 -0.00001 1.88442 A22 1.92163 -0.00003 0.00016 -0.00024 -0.00009 1.92154 A23 1.90197 -0.00000 -0.00018 0.00011 -0.00007 1.90190 A24 1.90010 0.00001 0.00013 -0.00009 0.00003 1.90013 A25 1.92566 -0.00000 0.00001 -0.00006 -0.00005 1.92560 A26 1.93058 0.00001 0.00023 -0.00009 0.00014 1.93072 A27 1.95104 -0.00000 -0.00031 0.00019 -0.00012 1.95092 A28 1.88557 -0.00000 -0.00012 0.00005 -0.00008 1.88550 A29 1.87038 0.00000 0.00013 -0.00007 0.00006 1.87044 A30 1.89841 -0.00000 0.00006 -0.00001 0.00005 1.89846 A31 1.89572 -0.00000 0.00007 0.00001 0.00008 1.89580 D1 3.12225 -0.00001 0.00123 -0.00036 0.00087 3.12313 D2 -0.98145 0.00001 0.00133 -0.00023 0.00110 -0.98034 D3 1.05158 0.00000 0.00124 -0.00024 0.00101 1.05258 D4 -1.06258 -0.00001 0.00131 -0.00040 0.00091 -1.06167 D5 1.11691 0.00001 0.00141 -0.00027 0.00114 1.11805 D6 -3.13326 0.00000 0.00132 -0.00028 0.00104 -3.13221 D7 1.01672 -0.00001 0.00151 -0.00055 0.00096 1.01768 D8 -3.08698 0.00001 0.00162 -0.00042 0.00119 -3.08578 D9 -1.05396 -0.00000 0.00152 -0.00043 0.00110 -1.05286 D10 -3.00748 0.00001 0.00089 -0.00001 0.00088 -3.00660 D11 -0.91447 0.00001 0.00090 -0.00003 0.00087 -0.91360 D12 1.16004 0.00000 0.00109 -0.00028 0.00081 1.16085 D13 1.10598 0.00000 0.00060 0.00002 0.00063 1.10661 D14 -3.08419 -0.00000 0.00061 -0.00000 0.00061 -3.08358 D15 -1.00968 -0.00001 0.00080 -0.00024 0.00056 -1.00912 D16 -0.94060 0.00000 0.00091 -0.00007 0.00084 -0.93976 D17 1.15242 0.00000 0.00092 -0.00010 0.00082 1.15324 D18 -3.05626 -0.00000 0.00111 -0.00034 0.00077 -3.05549 D19 3.11971 -0.00001 0.00098 -0.00013 0.00085 3.12056 D20 0.99388 0.00001 0.00082 0.00006 0.00088 0.99476 D21 -1.04495 0.00001 0.00070 0.00017 0.00087 -1.04408 D22 -0.99921 -0.00001 0.00146 -0.00033 0.00113 -0.99808 D23 -3.12504 0.00000 0.00130 -0.00014 0.00116 -3.12388 D24 1.11931 0.00000 0.00119 -0.00003 0.00116 1.12047 D25 1.06865 -0.00001 0.00110 -0.00021 0.00089 1.06954 D26 -1.05718 0.00000 0.00094 -0.00002 0.00092 -1.05626 D27 -3.09601 0.00001 0.00083 0.00009 0.00091 -3.09510 D28 -3.05843 0.00000 0.00024 0.00025 0.00049 -3.05794 D29 -0.97308 0.00000 0.00024 0.00021 0.00045 -0.97263 D30 1.14526 0.00001 0.00027 0.00026 0.00053 1.14579 D31 -0.96692 0.00001 0.00029 0.00019 0.00048 -0.96644 D32 1.11843 0.00001 0.00029 0.00014 0.00044 1.11887 D33 -3.04642 0.00001 0.00032 0.00020 0.00052 -3.04590 D34 1.11594 -0.00001 0.00044 -0.00001 0.00043 1.11637 D35 -3.08189 -0.00001 0.00044 -0.00005 0.00039 -3.08150 D36 -0.96356 -0.00000 0.00046 0.00001 0.00047 -0.96309 D37 3.10536 0.00004 0.00142 0.00140 0.00282 3.10818 D38 0.93455 0.00001 0.00138 0.00129 0.00268 0.93723 D39 -1.14945 0.00002 0.00143 0.00137 0.00279 -1.14666 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002750 0.001800 NO RMS Displacement 0.000855 0.001200 YES Predicted change in Energy=-1.547383D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015625 -0.038581 0.018696 2 6 0 -0.020130 -0.024556 1.552047 3 6 0 1.414918 0.001162 2.092403 4 1 0 1.456664 -0.123918 3.175592 5 1 0 2.000422 -0.806112 1.646803 6 1 0 1.913787 0.943024 1.841735 7 6 0 -0.858480 1.144118 2.089915 8 6 0 -0.936614 1.210346 3.612592 9 1 0 -1.614678 2.010759 3.924002 10 1 0 -1.314534 0.269232 4.019930 11 1 0 0.036581 1.420673 4.059178 12 8 0 -2.174628 0.993676 1.534210 13 1 0 -2.735584 1.697132 1.877457 14 1 0 -0.417709 2.080015 1.713103 15 1 0 -0.507349 -0.943403 1.901055 16 1 0 -1.028229 -0.075629 -0.380729 17 1 0 0.471672 0.859144 -0.376062 18 1 0 0.535681 -0.905001 -0.355116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533422 0.000000 3 C 2.519582 1.533626 0.000000 4 H 3.484381 2.196973 1.091186 0.000000 5 H 2.702643 2.168510 1.092276 1.760186 0.000000 6 H 2.830133 2.181781 1.094901 1.768191 1.762095 7 C 2.529650 1.535556 2.544541 2.854207 3.488991 8 C 3.914605 2.571143 3.050049 2.774709 4.068981 9 H 4.691288 3.508741 4.070833 3.814460 5.117553 10 H 4.218031 2.802185 3.352182 2.923527 4.216281 11 H 4.296236 2.894410 2.789808 2.276647 3.825545 12 O 2.832601 2.383060 3.765833 4.138771 4.547851 13 H 3.723690 3.231686 4.488784 4.751455 5.361826 14 H 2.742469 2.147842 2.797144 3.241831 3.765830 15 H 2.145641 1.097027 2.150332 2.480593 2.524363 16 H 1.089165 2.180480 3.477247 4.338714 3.717151 17 H 1.095081 2.177246 2.778339 3.814560 3.033502 18 H 1.092867 2.172873 2.754004 3.731514 2.482524 6 7 8 9 10 6 H 0.000000 7 C 2.790609 0.000000 8 C 3.366331 1.526118 0.000000 9 H 4.233906 2.164897 1.094262 0.000000 10 H 3.952288 2.167572 1.092905 1.769804 0.000000 11 H 2.944335 2.180737 1.091231 1.758730 1.775631 12 O 4.100278 1.436554 2.428847 2.656898 2.728257 13 H 4.710267 1.968371 2.546360 2.354387 2.940829 14 H 2.597147 1.100985 2.152590 2.515075 3.066704 15 H 3.069857 2.125254 2.784288 3.747741 2.571315 16 H 3.825240 2.760557 4.196276 4.819506 4.423426 17 H 2.646764 2.816302 4.244523 4.916261 4.781555 18 H 3.184420 3.481487 4.731285 5.606831 4.893173 11 12 13 14 15 11 H 0.000000 12 O 3.383376 0.000000 13 H 3.538536 0.962986 0.000000 14 H 2.478947 2.073378 2.355028 0.000000 15 H 3.246876 2.581989 3.455143 3.030580 0.000000 16 H 4.804738 2.474799 3.340231 3.066540 2.496174 17 H 4.491767 3.266518 4.008374 2.578010 3.064787 18 H 5.014365 3.810551 4.738845 3.754571 2.485900 16 17 18 16 H 0.000000 17 H 1.767350 0.000000 18 H 1.770404 1.765430 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.573196 -1.152809 0.066790 2 6 0 -0.692053 0.040766 -0.320956 3 6 0 -1.381060 1.359388 0.051219 4 1 0 -0.848027 2.232180 -0.329303 5 1 0 -2.391632 1.386929 -0.362365 6 1 0 -1.469884 1.464975 1.137391 7 6 0 0.703451 -0.076974 0.308836 8 6 0 1.652594 1.061642 -0.054094 9 1 0 2.648886 0.871591 0.356628 10 1 0 1.745932 1.153927 -1.139088 11 1 0 1.313623 2.016221 0.351691 12 8 0 1.246784 -1.331814 -0.131454 13 1 0 2.137400 -1.422697 0.223350 14 1 0 0.581118 -0.106082 1.402616 15 1 0 -0.545614 0.018943 -1.407946 16 1 0 -1.105434 -2.097198 -0.208181 17 1 0 -1.754763 -1.166397 1.146628 18 1 0 -2.544303 -1.089957 -0.430562 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3715302 2.9694672 1.9224348 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.8303323503 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.89D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/611589/Gau-8666.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000006 -0.000009 0.000057 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -273.077303804 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016909 -0.000006917 -0.000027568 2 6 -0.000006596 0.000027491 0.000034329 3 6 -0.000023065 0.000004333 -0.000004716 4 1 0.000023680 -0.000000210 0.000003999 5 1 -0.000000185 -0.000010809 -0.000000764 6 1 -0.000002876 0.000005413 0.000002756 7 6 0.000019996 -0.000013060 -0.000015769 8 6 0.000005760 -0.000007400 -0.000001356 9 1 -0.000003266 0.000002971 -0.000001915 10 1 0.000000335 -0.000005699 -0.000003550 11 1 -0.000003291 -0.000000206 0.000009447 12 8 -0.000020107 -0.000026870 0.000024515 13 1 0.000010635 0.000016907 -0.000023822 14 1 -0.000004142 -0.000000503 -0.000000511 15 1 -0.000005470 0.000012562 0.000003410 16 1 0.000009656 -0.000005059 0.000000820 17 1 0.000009625 0.000005454 0.000011076 18 1 0.000006220 0.000001604 -0.000010382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034329 RMS 0.000012828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035849 RMS 0.000009499 Search for a local minimum. Step number 7 out of a maximum of 97 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 2 3 4 5 6 7 DE= -1.96D-07 DEPred=-1.55D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 7.00D-03 DXMaxT set to 6.86D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00198 0.00298 0.00385 0.00416 0.00592 Eigenvalues --- 0.03535 0.04381 0.04968 0.05070 0.05230 Eigenvalues --- 0.05371 0.05450 0.05513 0.05593 0.05642 Eigenvalues --- 0.05679 0.08061 0.15672 0.15948 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16032 0.16137 Eigenvalues --- 0.16233 0.16598 0.17107 0.18306 0.19382 Eigenvalues --- 0.23044 0.29265 0.29782 0.30242 0.31464 Eigenvalues --- 0.33838 0.34289 0.34356 0.34407 0.34422 Eigenvalues --- 0.34514 0.34599 0.34644 0.34708 0.34892 Eigenvalues --- 0.35344 0.42972 0.54794 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-2.16653543D-07. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 2.17926 -1.12713 -0.12122 0.04893 0.02015 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00080898 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89775 0.00003 -0.00013 0.00008 -0.00005 2.89770 R2 2.05822 -0.00001 -0.00003 0.00002 -0.00001 2.05821 R3 2.06940 0.00000 0.00001 0.00001 0.00002 2.06942 R4 2.06522 0.00001 0.00007 -0.00004 0.00003 2.06525 R5 2.89813 -0.00000 0.00002 -0.00001 0.00002 2.89815 R6 2.90178 -0.00003 0.00025 -0.00026 -0.00001 2.90177 R7 2.07308 -0.00001 0.00002 -0.00002 -0.00000 2.07308 R8 2.06204 0.00000 -0.00003 0.00002 -0.00001 2.06203 R9 2.06410 0.00001 0.00000 0.00002 0.00002 2.06413 R10 2.06906 0.00000 -0.00000 0.00001 0.00001 2.06907 R11 2.88395 0.00000 0.00002 0.00001 0.00004 2.88398 R12 2.71469 0.00001 -0.00019 0.00007 -0.00012 2.71457 R13 2.08056 -0.00000 0.00004 -0.00003 0.00002 2.08058 R14 2.06786 0.00000 0.00001 -0.00001 -0.00000 2.06785 R15 2.06529 0.00000 0.00003 -0.00002 0.00001 2.06530 R16 2.06213 0.00000 -0.00003 0.00003 0.00000 2.06213 R17 1.81978 -0.00000 0.00000 -0.00001 -0.00001 1.81977 A1 1.94366 0.00001 -0.00004 0.00005 0.00001 1.94368 A2 1.93294 -0.00002 0.00004 -0.00012 -0.00008 1.93286 A3 1.92918 0.00002 0.00021 -0.00006 0.00014 1.92932 A4 1.88535 0.00001 0.00002 0.00005 0.00007 1.88542 A5 1.89293 -0.00001 -0.00013 0.00007 -0.00006 1.89287 A6 1.87773 -0.00000 -0.00011 0.00002 -0.00009 1.87764 A7 1.92808 -0.00002 0.00005 -0.00005 -0.00001 1.92807 A8 1.93780 -0.00000 0.00002 -0.00008 -0.00006 1.93775 A9 1.88785 0.00001 0.00004 0.00006 0.00010 1.88795 A10 1.95485 0.00002 0.00011 -0.00004 0.00007 1.95492 A11 1.89392 0.00000 -0.00016 0.00017 0.00001 1.89393 A12 1.85829 -0.00001 -0.00006 -0.00005 -0.00012 1.85817 A13 1.96452 0.00004 0.00007 0.00004 0.00012 1.96464 A14 1.92352 -0.00001 -0.00015 0.00005 -0.00010 1.92342 A15 1.93918 -0.00001 -0.00001 0.00001 -0.00001 1.93917 A16 1.87522 -0.00001 0.00002 -0.00003 -0.00002 1.87520 A17 1.88435 -0.00001 0.00012 -0.00011 0.00001 1.88435 A18 1.87354 0.00001 -0.00004 0.00003 -0.00001 1.87353 A19 1.99376 0.00000 0.00019 -0.00017 0.00002 1.99379 A20 1.85980 -0.00000 -0.00008 -0.00003 -0.00012 1.85968 A21 1.88442 -0.00000 -0.00001 -0.00001 -0.00002 1.88440 A22 1.92154 -0.00000 -0.00009 0.00006 -0.00003 1.92152 A23 1.90190 0.00001 -0.00013 0.00016 0.00003 1.90193 A24 1.90013 -0.00000 0.00011 -0.00000 0.00011 1.90024 A25 1.92560 -0.00000 -0.00014 0.00003 -0.00011 1.92550 A26 1.93072 -0.00001 0.00007 -0.00006 0.00001 1.93074 A27 1.95092 0.00002 0.00001 0.00005 0.00005 1.95097 A28 1.88550 0.00001 -0.00005 -0.00000 -0.00005 1.88545 A29 1.87044 -0.00000 0.00004 0.00003 0.00007 1.87050 A30 1.89846 -0.00000 0.00006 -0.00004 0.00002 1.89848 A31 1.89580 -0.00000 0.00017 -0.00012 0.00005 1.89585 D1 3.12313 -0.00000 0.00093 -0.00033 0.00059 3.12372 D2 -0.98034 0.00001 0.00111 -0.00048 0.00063 -0.97971 D3 1.05258 -0.00000 0.00107 -0.00055 0.00052 1.05310 D4 -1.06167 -0.00000 0.00095 -0.00032 0.00064 -1.06103 D5 1.11805 0.00001 0.00114 -0.00046 0.00068 1.11873 D6 -3.13221 -0.00000 0.00110 -0.00053 0.00057 -3.13164 D7 1.01768 -0.00001 0.00098 -0.00041 0.00057 1.01825 D8 -3.08578 0.00000 0.00116 -0.00056 0.00061 -3.08517 D9 -1.05286 -0.00001 0.00112 -0.00062 0.00050 -1.05236 D10 -3.00660 -0.00000 0.00081 -0.00040 0.00042 -3.00618 D11 -0.91360 -0.00000 0.00078 -0.00037 0.00041 -0.91320 D12 1.16085 -0.00000 0.00062 -0.00029 0.00033 1.16118 D13 1.10661 0.00000 0.00068 -0.00023 0.00045 1.10705 D14 -3.08358 0.00000 0.00064 -0.00021 0.00044 -3.08314 D15 -1.00912 -0.00000 0.00048 -0.00013 0.00036 -1.00877 D16 -0.93976 0.00000 0.00079 -0.00025 0.00054 -0.93922 D17 1.15324 0.00000 0.00075 -0.00022 0.00053 1.15377 D18 -3.05549 -0.00000 0.00060 -0.00014 0.00045 -3.05504 D19 3.12056 0.00000 0.00103 -0.00022 0.00081 3.12137 D20 0.99476 0.00001 0.00107 -0.00016 0.00091 0.99567 D21 -1.04408 0.00001 0.00099 -0.00014 0.00085 -1.04323 D22 -0.99808 -0.00001 0.00118 -0.00037 0.00081 -0.99727 D23 -3.12388 -0.00001 0.00123 -0.00032 0.00091 -3.12297 D24 1.12047 -0.00000 0.00114 -0.00029 0.00085 1.12132 D25 1.06954 -0.00000 0.00101 -0.00022 0.00079 1.07032 D26 -1.05626 0.00000 0.00106 -0.00017 0.00089 -1.05537 D27 -3.09510 0.00000 0.00097 -0.00014 0.00083 -3.09427 D28 -3.05794 0.00000 0.00054 -0.00006 0.00048 -3.05747 D29 -0.97263 0.00000 0.00044 -0.00008 0.00036 -0.97227 D30 1.14579 0.00000 0.00057 -0.00014 0.00043 1.14622 D31 -0.96644 0.00000 0.00050 -0.00017 0.00032 -0.96612 D32 1.11887 -0.00000 0.00040 -0.00020 0.00020 1.11908 D33 -3.04590 -0.00000 0.00053 -0.00026 0.00028 -3.04562 D34 1.11637 0.00000 0.00051 -0.00005 0.00046 1.11683 D35 -3.08150 -0.00000 0.00041 -0.00007 0.00034 -3.08116 D36 -0.96309 0.00000 0.00054 -0.00013 0.00042 -0.96267 D37 3.10818 0.00002 0.00326 0.00104 0.00430 3.11248 D38 0.93723 0.00002 0.00313 0.00124 0.00436 0.94159 D39 -1.14666 0.00001 0.00326 0.00101 0.00428 -1.14238 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004020 0.001800 NO RMS Displacement 0.000809 0.001200 YES Predicted change in Energy=-1.059507D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015616 -0.038378 0.018765 2 6 0 -0.020252 -0.024686 1.552092 3 6 0 1.414760 0.001019 2.092571 4 1 0 1.456582 -0.124699 3.175678 5 1 0 2.000393 -0.805903 1.646472 6 1 0 1.913467 0.943110 1.842429 7 6 0 -0.858795 1.143799 2.090059 8 6 0 -0.936218 1.210442 3.612774 9 1 0 -1.614842 2.010388 3.924161 10 1 0 -1.313226 0.269173 4.020610 11 1 0 0.037004 1.421713 4.058856 12 8 0 -2.175087 0.992474 1.535106 13 1 0 -2.735255 1.698020 1.875330 14 1 0 -0.418592 2.079763 1.712727 15 1 0 -0.507483 -0.943577 1.900966 16 1 0 -1.028194 -0.074812 -0.380770 17 1 0 0.472244 0.859192 -0.375679 18 1 0 0.535273 -0.904958 -0.355337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533396 0.000000 3 C 2.519563 1.533635 0.000000 4 H 3.484382 2.197060 1.091180 0.000000 5 H 2.702373 2.168458 1.092289 1.760181 0.000000 6 H 2.830271 2.181787 1.094904 1.768195 1.762102 7 C 2.529576 1.535553 2.544603 2.854580 3.488992 8 C 3.914584 2.571176 3.049724 2.774735 4.068867 9 H 4.691171 3.508697 4.070721 3.814770 5.117547 10 H 4.218192 2.802091 3.351290 2.922479 4.215731 11 H 4.296158 2.894687 2.789777 2.277410 3.825802 12 O 2.832889 2.382902 3.765734 4.138669 4.547658 13 H 3.722680 3.231631 4.488833 4.752337 5.361750 14 H 2.741974 2.147833 2.797613 3.242863 3.766026 15 H 2.145693 1.097026 2.150346 2.480525 2.524512 16 H 1.089160 2.180463 3.477239 4.338770 3.717061 17 H 1.095092 2.177176 2.777959 3.814328 3.032636 18 H 1.092882 2.172964 2.754369 3.731713 2.482666 6 7 8 9 10 6 H 0.000000 7 C 2.790526 0.000000 8 C 3.365456 1.526138 0.000000 9 H 4.233397 2.164835 1.094260 0.000000 10 H 3.950976 2.167603 1.092911 1.769775 0.000000 11 H 2.943250 2.180792 1.091232 1.758772 1.775650 12 O 4.100386 1.436488 2.428788 2.656616 2.728314 13 H 4.709733 1.968342 2.548132 2.355973 2.943806 14 H 2.597557 1.100994 2.152634 2.515207 3.066746 15 H 3.069855 2.125162 2.784582 3.747728 2.571551 16 H 3.825199 2.760201 4.196276 4.819196 4.423993 17 H 2.646539 2.816475 4.244396 4.916279 4.781567 18 H 3.185114 3.481493 4.731396 5.606811 4.893306 11 12 13 14 15 11 H 0.000000 12 O 3.383329 0.000000 13 H 3.539711 0.962982 0.000000 14 H 2.478895 2.073408 2.353528 0.000000 15 H 3.247699 2.581289 3.455670 3.030498 0.000000 16 H 4.804635 2.474883 3.338709 3.065378 2.496440 17 H 4.491210 3.267602 4.007333 2.577755 3.064792 18 H 5.014655 3.810521 4.737902 3.754372 2.485907 16 17 18 16 H 0.000000 17 H 1.767400 0.000000 18 H 1.770371 1.765393 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.573256 -1.152710 0.067232 2 6 0 -0.692040 0.040635 -0.320952 3 6 0 -1.380890 1.359446 0.050879 4 1 0 -0.848121 2.232124 -0.330256 5 1 0 -2.391639 1.386689 -0.362326 6 1 0 -1.469311 1.465522 1.137040 7 6 0 0.703499 -0.077157 0.308745 8 6 0 1.652473 1.061793 -0.053659 9 1 0 2.648885 0.871366 0.356592 10 1 0 1.745511 1.154855 -1.138618 11 1 0 1.313633 2.016079 0.352927 12 8 0 1.246928 -1.331606 -0.132324 13 1 0 2.136121 -1.424392 0.225532 14 1 0 0.581178 -0.106840 1.402520 15 1 0 -0.545573 0.018511 -1.407932 16 1 0 -1.105359 -2.097257 -0.206943 17 1 0 -1.755222 -1.165509 1.147024 18 1 0 -2.544245 -1.090346 -0.430444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3713913 2.9695762 1.9224985 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.8317563102 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.89D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/611589/Gau-8666.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000005 -0.000003 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -273.077303967 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001868 -0.000013099 -0.000047433 2 6 -0.000001933 0.000029042 0.000056474 3 6 -0.000016633 -0.000007392 -0.000022417 4 1 0.000013021 0.000002991 0.000006873 5 1 0.000001078 -0.000004506 0.000004992 6 1 -0.000002826 0.000003654 0.000003084 7 6 0.000057009 -0.000018154 -0.000002199 8 6 -0.000005324 0.000002704 -0.000002452 9 1 0.000000999 -0.000000255 0.000002615 10 1 0.000001167 -0.000001469 -0.000008530 11 1 0.000000440 -0.000001311 0.000007831 12 8 -0.000049054 -0.000011410 -0.000001409 13 1 0.000002840 0.000009414 -0.000010718 14 1 -0.000008750 -0.000004965 0.000002617 15 1 -0.000001511 0.000007032 -0.000003096 16 1 0.000006206 -0.000001604 0.000001640 17 1 0.000000485 0.000004147 0.000008952 18 1 0.000004654 0.000005181 0.000003175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057009 RMS 0.000016382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046178 RMS 0.000008741 Search for a local minimum. Step number 8 out of a maximum of 97 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 2 3 4 5 6 7 8 DE= -1.63D-07 DEPred=-1.06D-07 R= 1.54D+00 Trust test= 1.54D+00 RLast= 8.29D-03 DXMaxT set to 6.86D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00196 0.00298 0.00375 0.00420 0.00435 Eigenvalues --- 0.03453 0.04383 0.04962 0.05086 0.05280 Eigenvalues --- 0.05358 0.05451 0.05517 0.05578 0.05637 Eigenvalues --- 0.05678 0.08047 0.15233 0.15819 0.15985 Eigenvalues --- 0.16000 0.16000 0.16007 0.16018 0.16111 Eigenvalues --- 0.16293 0.16414 0.17012 0.17306 0.19550 Eigenvalues --- 0.23206 0.29256 0.29937 0.30273 0.30549 Eigenvalues --- 0.33872 0.34279 0.34347 0.34408 0.34440 Eigenvalues --- 0.34493 0.34602 0.34651 0.34734 0.34893 Eigenvalues --- 0.35300 0.44618 0.54800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-9.62894346D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.02459 -2.00000 0.97541 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00056969 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89770 0.00003 0.00008 0.00005 0.00013 2.89783 R2 2.05821 -0.00001 -0.00002 -0.00000 -0.00003 2.05819 R3 2.06942 -0.00000 0.00002 -0.00002 0.00000 2.06943 R4 2.06525 -0.00000 -0.00000 -0.00000 -0.00000 2.06524 R5 2.89815 -0.00001 -0.00002 -0.00003 -0.00004 2.89811 R6 2.90177 -0.00002 -0.00024 0.00020 -0.00005 2.90173 R7 2.07308 -0.00001 -0.00001 -0.00001 -0.00002 2.07306 R8 2.06203 0.00001 0.00002 -0.00001 0.00002 2.06205 R9 2.06413 0.00000 0.00002 -0.00001 0.00001 2.06414 R10 2.06907 0.00000 0.00001 -0.00001 0.00000 2.06907 R11 2.88398 0.00000 -0.00001 0.00003 0.00002 2.88400 R12 2.71457 0.00005 0.00010 0.00004 0.00013 2.71470 R13 2.08058 -0.00001 -0.00000 -0.00003 -0.00003 2.08054 R14 2.06785 -0.00000 -0.00000 -0.00001 -0.00001 2.06784 R15 2.06530 -0.00000 0.00000 -0.00002 -0.00001 2.06529 R16 2.06213 0.00000 0.00003 -0.00001 0.00001 2.06214 R17 1.81977 0.00000 -0.00001 0.00001 0.00001 1.81978 A1 1.94368 0.00000 0.00006 -0.00002 0.00004 1.94371 A2 1.93286 -0.00001 -0.00018 0.00004 -0.00014 1.93271 A3 1.92932 -0.00000 0.00002 0.00001 0.00003 1.92936 A4 1.88542 0.00000 0.00007 -0.00002 0.00005 1.88548 A5 1.89287 0.00000 0.00005 -0.00001 0.00004 1.89291 A6 1.87764 0.00001 -0.00002 0.00000 -0.00001 1.87763 A7 1.92807 -0.00002 -0.00014 -0.00004 -0.00017 1.92790 A8 1.93775 0.00001 -0.00015 0.00019 0.00004 1.93778 A9 1.88795 0.00000 0.00012 -0.00012 0.00000 1.88796 A10 1.95492 0.00001 0.00002 0.00014 0.00016 1.95508 A11 1.89393 0.00000 0.00017 -0.00016 0.00001 1.89394 A12 1.85817 -0.00001 -0.00001 -0.00003 -0.00004 1.85813 A13 1.96464 0.00002 0.00025 -0.00009 0.00016 1.96480 A14 1.92342 -0.00000 -0.00007 0.00007 -0.00000 1.92342 A15 1.93917 -0.00001 -0.00004 -0.00002 -0.00006 1.93911 A16 1.87520 -0.00001 -0.00009 0.00003 -0.00006 1.87514 A17 1.88435 -0.00001 -0.00009 0.00002 -0.00007 1.88429 A18 1.87353 0.00000 0.00003 -0.00001 0.00003 1.87356 A19 1.99379 -0.00001 -0.00016 0.00019 0.00003 1.99381 A20 1.85968 0.00001 -0.00006 0.00012 0.00006 1.85974 A21 1.88440 -0.00000 -0.00001 0.00004 0.00004 1.88444 A22 1.92152 -0.00001 0.00006 -0.00017 -0.00012 1.92140 A23 1.90193 0.00001 0.00010 -0.00008 0.00002 1.90194 A24 1.90024 -0.00000 0.00008 -0.00010 -0.00002 1.90023 A25 1.92550 0.00001 -0.00006 0.00010 0.00004 1.92554 A26 1.93074 -0.00001 -0.00012 -0.00004 -0.00016 1.93058 A27 1.95097 0.00001 0.00017 -0.00006 0.00011 1.95108 A28 1.88545 0.00000 0.00003 -0.00004 -0.00001 1.88544 A29 1.87050 -0.00001 0.00001 0.00002 0.00003 1.87053 A30 1.89848 0.00000 -0.00003 0.00002 -0.00001 1.89847 A31 1.89585 -0.00000 -0.00003 0.00007 0.00004 1.89588 D1 3.12372 -0.00000 -0.00024 -0.00034 -0.00058 3.12313 D2 -0.97971 0.00000 -0.00043 -0.00005 -0.00048 -0.98019 D3 1.05310 0.00000 -0.00045 -0.00006 -0.00050 1.05260 D4 -1.06103 -0.00000 -0.00023 -0.00036 -0.00059 -1.06162 D5 1.11873 0.00000 -0.00042 -0.00007 -0.00048 1.11824 D6 -3.13164 -0.00000 -0.00044 -0.00007 -0.00051 -3.13215 D7 1.01825 -0.00001 -0.00036 -0.00032 -0.00068 1.01758 D8 -3.08517 -0.00000 -0.00054 -0.00003 -0.00057 -3.08575 D9 -1.05236 -0.00000 -0.00056 -0.00004 -0.00060 -1.05296 D10 -3.00618 0.00000 -0.00044 0.00004 -0.00040 -3.00658 D11 -0.91320 0.00000 -0.00043 0.00005 -0.00037 -0.91357 D12 1.16118 0.00000 -0.00046 0.00008 -0.00038 1.16080 D13 1.10705 -0.00000 -0.00015 -0.00028 -0.00043 1.10662 D14 -3.08314 -0.00000 -0.00015 -0.00026 -0.00041 -3.08355 D15 -1.00877 -0.00000 -0.00018 -0.00024 -0.00041 -1.00918 D16 -0.93922 -0.00000 -0.00026 -0.00022 -0.00049 -0.93970 D17 1.15377 -0.00000 -0.00025 -0.00021 -0.00046 1.15331 D18 -3.05504 -0.00000 -0.00028 -0.00018 -0.00046 -3.05550 D19 3.12137 0.00000 0.00000 0.00011 0.00011 3.12148 D20 0.99567 0.00001 0.00008 0.00012 0.00020 0.99587 D21 -1.04323 0.00000 0.00002 0.00015 0.00017 -1.04306 D22 -0.99727 -0.00001 -0.00027 0.00030 0.00003 -0.99724 D23 -3.12297 -0.00000 -0.00020 0.00032 0.00012 -3.12285 D24 1.12132 -0.00001 -0.00026 0.00035 0.00009 1.12141 D25 1.07032 -0.00000 -0.00006 0.00017 0.00011 1.07043 D26 -1.05537 0.00000 0.00001 0.00018 0.00020 -1.05518 D27 -3.09427 0.00000 -0.00004 0.00021 0.00017 -3.09410 D28 -3.05747 -0.00000 0.00001 -0.00000 0.00001 -3.05746 D29 -0.97227 -0.00000 -0.00007 -0.00001 -0.00008 -0.97236 D30 1.14622 -0.00001 -0.00008 -0.00005 -0.00013 1.14609 D31 -0.96612 0.00000 -0.00014 0.00015 0.00001 -0.96610 D32 1.11908 0.00000 -0.00022 0.00015 -0.00007 1.11900 D33 -3.04562 0.00000 -0.00022 0.00010 -0.00012 -3.04574 D34 1.11683 0.00000 0.00005 -0.00012 -0.00007 1.11676 D35 -3.08116 -0.00000 -0.00003 -0.00013 -0.00016 -3.08132 D36 -0.96267 -0.00000 -0.00003 -0.00017 -0.00021 -0.96288 D37 3.11248 0.00001 0.00166 0.00158 0.00323 3.11571 D38 0.94159 0.00001 0.00186 0.00137 0.00323 0.94482 D39 -1.14238 0.00001 0.00166 0.00164 0.00330 -1.13909 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003248 0.001800 NO RMS Displacement 0.000570 0.001200 YES Predicted change in Energy=-3.803575D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015669 -0.038373 0.018840 2 6 0 -0.020287 -0.024711 1.552237 3 6 0 1.414801 0.000976 2.092445 4 1 0 1.456968 -0.124353 3.175591 5 1 0 2.000244 -0.806181 1.646505 6 1 0 1.913543 0.942935 1.841868 7 6 0 -0.858918 1.143644 2.090283 8 6 0 -0.936196 1.210323 3.613012 9 1 0 -1.614892 2.010165 3.924487 10 1 0 -1.313121 0.268985 4.020748 11 1 0 0.037027 1.421612 4.059106 12 8 0 -2.175377 0.992123 1.535596 13 1 0 -2.734824 1.699306 1.873611 14 1 0 -0.418964 2.079669 1.712862 15 1 0 -0.507439 -0.943638 1.901101 16 1 0 -1.028205 -0.075385 -0.380710 17 1 0 0.471686 0.859543 -0.375448 18 1 0 0.535787 -0.904562 -0.355322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533465 0.000000 3 C 2.519451 1.533611 0.000000 4 H 3.484412 2.197155 1.091188 0.000000 5 H 2.702356 2.168439 1.092294 1.760154 0.000000 6 H 2.829887 2.181726 1.094906 1.768158 1.762127 7 C 2.529646 1.535529 2.544699 2.854652 3.489063 8 C 3.914676 2.571185 3.049891 2.774875 4.068921 9 H 4.691279 3.508711 4.070904 3.814883 5.117637 10 H 4.218189 2.802003 3.351379 2.922737 4.215613 11 H 4.296287 2.894741 2.790023 2.277463 3.825954 12 O 2.833162 2.382990 3.765877 4.138844 4.547747 13 H 3.722030 3.231752 4.489053 4.753104 5.361893 14 H 2.741981 2.147828 2.797811 3.242902 3.766311 15 H 2.145751 1.097018 2.150329 2.480815 2.524319 16 H 1.089146 2.180540 3.477155 4.338867 3.716876 17 H 1.095094 2.177135 2.777967 3.814278 3.033055 18 H 1.092879 2.173048 2.753947 3.731574 2.482261 6 7 8 9 10 6 H 0.000000 7 C 2.790795 0.000000 8 C 3.365926 1.526146 0.000000 9 H 4.233926 2.164869 1.094254 0.000000 10 H 3.951340 2.167492 1.092903 1.769757 0.000000 11 H 2.943907 2.180882 1.091240 1.758793 1.775646 12 O 4.100669 1.436558 2.428753 2.656568 2.728075 13 H 4.709609 1.968433 2.549448 2.357323 2.945718 14 H 2.597961 1.100977 2.152640 2.515225 3.066664 15 H 3.069824 2.125105 2.784604 3.747732 2.571474 16 H 3.825012 2.760525 4.196586 4.819589 4.424093 17 H 2.646205 2.816212 4.244172 4.916012 4.781300 18 H 3.184195 3.481570 4.731506 5.606943 4.893430 11 12 13 14 15 11 H 0.000000 12 O 3.383385 0.000000 13 H 3.540714 0.962986 0.000000 14 H 2.479078 2.073443 2.352386 0.000000 15 H 3.247743 2.581236 3.456465 3.030453 0.000000 16 H 4.804965 2.475441 3.338269 3.065694 2.496342 17 H 4.491116 3.267508 4.005642 2.577403 3.064771 18 H 5.014680 3.810957 4.737633 3.754274 2.486220 16 17 18 16 H 0.000000 17 H 1.767425 0.000000 18 H 1.770382 1.765384 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.573198 -1.152819 0.067259 2 6 0 -0.692000 0.040624 -0.320940 3 6 0 -1.381150 1.359248 0.050901 4 1 0 -0.848450 2.232184 -0.329765 5 1 0 -2.391751 1.386442 -0.362682 6 1 0 -1.469967 1.465029 1.137060 7 6 0 0.703558 -0.077082 0.308674 8 6 0 1.652422 1.062006 -0.053622 9 1 0 2.648874 0.871659 0.356551 10 1 0 1.745375 1.155022 -1.138585 11 1 0 1.313529 2.016294 0.352936 12 8 0 1.247255 -1.331409 -0.132637 13 1 0 2.135371 -1.425437 0.227572 14 1 0 0.581324 -0.106970 1.402436 15 1 0 -0.545545 0.018524 -1.407913 16 1 0 -1.105528 -2.097331 -0.207371 17 1 0 -1.754636 -1.165800 1.147140 18 1 0 -2.544426 -1.090207 -0.429914 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3714462 2.9692793 1.9224013 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.8269322262 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.89D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/611589/Gau-8666.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000021 0.000001 -0.000047 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -273.077304032 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000190 0.000000848 -0.000013129 2 6 -0.000014471 0.000001857 0.000014102 3 6 -0.000003748 0.000005986 -0.000000759 4 1 0.000000248 0.000002296 0.000003838 5 1 -0.000002309 0.000001472 0.000002088 6 1 0.000001376 0.000001801 0.000001623 7 6 0.000030467 0.000010640 0.000002561 8 6 -0.000003157 -0.000006291 0.000000720 9 1 0.000001269 -0.000002212 -0.000002470 10 1 -0.000001320 -0.000001337 0.000000644 11 1 0.000001505 -0.000001328 0.000000431 12 8 -0.000011457 -0.000014608 -0.000012147 13 1 0.000008313 0.000000374 0.000000996 14 1 -0.000002665 -0.000002915 -0.000003834 15 1 -0.000001505 -0.000001952 -0.000002196 16 1 -0.000000877 0.000002128 -0.000000193 17 1 -0.000003075 0.000001290 0.000000368 18 1 0.000001217 0.000001951 0.000007357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030467 RMS 0.000006768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029916 RMS 0.000004901 Search for a local minimum. Step number 9 out of a maximum of 97 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 2 3 4 5 6 7 8 9 DE= -6.48D-08 DEPred=-3.80D-08 R= 1.70D+00 Trust test= 1.70D+00 RLast= 6.06D-03 DXMaxT set to 6.86D-01 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00200 0.00266 0.00321 0.00400 0.00423 Eigenvalues --- 0.03438 0.04424 0.04963 0.05041 0.05242 Eigenvalues --- 0.05366 0.05437 0.05519 0.05615 0.05644 Eigenvalues --- 0.05682 0.08109 0.14592 0.15849 0.15994 Eigenvalues --- 0.16000 0.16006 0.16009 0.16026 0.16130 Eigenvalues --- 0.16409 0.16930 0.17158 0.17857 0.19595 Eigenvalues --- 0.23559 0.29220 0.29541 0.30269 0.30744 Eigenvalues --- 0.33830 0.34253 0.34363 0.34410 0.34431 Eigenvalues --- 0.34496 0.34630 0.34679 0.34851 0.34937 Eigenvalues --- 0.35486 0.42489 0.54813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-7.85677999D-09. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.29343 -0.39163 0.09821 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018776 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89783 0.00001 0.00004 -0.00001 0.00004 2.89787 R2 2.05819 0.00000 -0.00001 0.00000 -0.00000 2.05819 R3 2.06943 -0.00000 -0.00000 -0.00000 -0.00000 2.06943 R4 2.06524 -0.00000 -0.00000 -0.00000 -0.00001 2.06523 R5 2.89811 -0.00000 -0.00001 -0.00000 -0.00001 2.89809 R6 2.90173 -0.00003 -0.00001 -0.00009 -0.00010 2.90163 R7 2.07306 0.00000 -0.00000 0.00001 0.00000 2.07307 R8 2.06205 0.00000 0.00001 0.00000 0.00001 2.06206 R9 2.06414 -0.00000 0.00000 -0.00001 -0.00001 2.06413 R10 2.06907 0.00000 0.00000 0.00000 0.00000 2.06908 R11 2.88400 -0.00000 0.00000 0.00000 0.00000 2.88400 R12 2.71470 0.00001 0.00005 -0.00003 0.00003 2.71473 R13 2.08054 -0.00000 -0.00001 0.00000 -0.00001 2.08054 R14 2.06784 -0.00000 -0.00000 -0.00001 -0.00001 2.06783 R15 2.06529 0.00000 -0.00000 0.00001 0.00001 2.06529 R16 2.06214 0.00000 0.00000 -0.00000 0.00000 2.06215 R17 1.81978 -0.00000 0.00000 -0.00001 -0.00001 1.81977 A1 1.94371 0.00000 0.00001 -0.00001 0.00000 1.94371 A2 1.93271 0.00000 -0.00003 0.00002 -0.00001 1.93270 A3 1.92936 -0.00001 -0.00000 -0.00003 -0.00004 1.92932 A4 1.88548 -0.00000 0.00001 -0.00002 -0.00001 1.88547 A5 1.89291 0.00000 0.00002 0.00002 0.00004 1.89294 A6 1.87763 0.00000 0.00000 0.00002 0.00003 1.87765 A7 1.92790 0.00001 -0.00005 0.00006 0.00001 1.92791 A8 1.93778 -0.00000 0.00002 -0.00004 -0.00002 1.93776 A9 1.88796 -0.00000 -0.00001 0.00001 0.00000 1.88796 A10 1.95508 -0.00001 0.00004 -0.00011 -0.00007 1.95501 A11 1.89394 0.00000 0.00000 0.00004 0.00004 1.89398 A12 1.85813 0.00000 -0.00000 0.00004 0.00003 1.85817 A13 1.96480 0.00000 0.00003 -0.00000 0.00003 1.96483 A14 1.92342 -0.00000 0.00001 -0.00003 -0.00002 1.92340 A15 1.93911 0.00000 -0.00002 0.00002 0.00000 1.93911 A16 1.87514 0.00000 -0.00002 0.00001 -0.00001 1.87513 A17 1.88429 -0.00000 -0.00002 0.00000 -0.00002 1.88427 A18 1.87356 0.00000 0.00001 0.00000 0.00001 1.87357 A19 1.99381 -0.00001 0.00001 -0.00005 -0.00004 1.99377 A20 1.85974 -0.00001 0.00003 -0.00011 -0.00008 1.85967 A21 1.88444 0.00000 0.00001 0.00002 0.00003 1.88447 A22 1.92140 0.00001 -0.00003 0.00002 -0.00002 1.92138 A23 1.90194 0.00000 0.00000 0.00009 0.00010 1.90204 A24 1.90023 -0.00000 -0.00002 0.00002 0.00001 1.90023 A25 1.92554 -0.00000 0.00002 -0.00003 -0.00001 1.92553 A26 1.93058 0.00000 -0.00005 0.00004 -0.00001 1.93057 A27 1.95108 -0.00000 0.00003 -0.00002 0.00000 1.95108 A28 1.88544 0.00000 0.00000 0.00000 0.00000 1.88544 A29 1.87053 0.00000 0.00000 0.00001 0.00001 1.87054 A30 1.89847 -0.00000 -0.00000 0.00000 -0.00000 1.89847 A31 1.89588 -0.00001 0.00001 -0.00010 -0.00010 1.89579 D1 3.12313 0.00000 -0.00023 0.00009 -0.00014 3.12300 D2 -0.98019 -0.00000 -0.00020 -0.00003 -0.00023 -0.98042 D3 1.05260 -0.00000 -0.00020 0.00000 -0.00020 1.05240 D4 -1.06162 0.00000 -0.00024 0.00008 -0.00016 -1.06178 D5 1.11824 -0.00000 -0.00021 -0.00004 -0.00025 1.11799 D6 -3.13215 -0.00000 -0.00021 -0.00001 -0.00022 -3.13237 D7 1.01758 0.00000 -0.00025 0.00010 -0.00016 1.01742 D8 -3.08575 -0.00000 -0.00023 -0.00002 -0.00025 -3.08600 D9 -1.05296 -0.00000 -0.00022 0.00001 -0.00022 -1.05318 D10 -3.00658 -0.00000 -0.00016 -0.00005 -0.00021 -3.00680 D11 -0.91357 -0.00000 -0.00015 -0.00006 -0.00021 -0.91379 D12 1.16080 -0.00000 -0.00014 -0.00007 -0.00021 1.16059 D13 1.10662 0.00000 -0.00017 0.00003 -0.00015 1.10647 D14 -3.08355 -0.00000 -0.00016 0.00001 -0.00015 -3.08370 D15 -1.00918 0.00000 -0.00016 0.00001 -0.00014 -1.00932 D16 -0.93970 0.00000 -0.00020 0.00002 -0.00017 -0.93987 D17 1.15331 -0.00000 -0.00019 0.00001 -0.00018 1.15313 D18 -3.05550 0.00000 -0.00018 0.00001 -0.00017 -3.05567 D19 3.12148 -0.00000 -0.00005 -0.00010 -0.00014 3.12133 D20 0.99587 -0.00000 -0.00003 -0.00001 -0.00004 0.99583 D21 -1.04306 -0.00000 -0.00003 0.00001 -0.00003 -1.04308 D22 -0.99724 0.00000 -0.00007 -0.00012 -0.00019 -0.99743 D23 -3.12285 0.00000 -0.00005 -0.00003 -0.00009 -3.12294 D24 1.12141 0.00000 -0.00006 -0.00002 -0.00007 1.12134 D25 1.07043 -0.00000 -0.00005 -0.00011 -0.00016 1.07027 D26 -1.05518 -0.00000 -0.00003 -0.00003 -0.00006 -1.05523 D27 -3.09410 0.00000 -0.00003 -0.00001 -0.00004 -3.09414 D28 -3.05746 0.00000 -0.00004 -0.00000 -0.00005 -3.05751 D29 -0.97236 0.00000 -0.00006 0.00001 -0.00005 -0.97241 D30 1.14609 0.00000 -0.00008 0.00002 -0.00006 1.14603 D31 -0.96610 -0.00000 -0.00003 -0.00016 -0.00019 -0.96629 D32 1.11900 -0.00000 -0.00004 -0.00015 -0.00019 1.11881 D33 -3.04574 -0.00000 -0.00006 -0.00013 -0.00020 -3.04594 D34 1.11676 0.00000 -0.00007 -0.00006 -0.00013 1.11663 D35 -3.08132 0.00000 -0.00008 -0.00005 -0.00014 -3.08145 D36 -0.96288 0.00000 -0.00010 -0.00004 -0.00014 -0.96302 D37 3.11571 -0.00000 0.00053 -0.00002 0.00051 3.11622 D38 0.94482 0.00001 0.00052 0.00010 0.00062 0.94544 D39 -1.13909 -0.00000 0.00055 -0.00004 0.00051 -1.13858 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000713 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-7.177482D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5335 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0951 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5336 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5355 -DE/DX = 0.0 ! ! R7 R(2,15) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0912 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0923 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0949 -DE/DX = 0.0 ! ! R11 R(7,8) 1.5261 -DE/DX = 0.0 ! ! R12 R(7,12) 1.4366 -DE/DX = 0.0 ! ! R13 R(7,14) 1.101 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0943 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0929 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0912 -DE/DX = 0.0 ! ! R17 R(12,13) 0.963 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.3666 -DE/DX = 0.0 ! ! A2 A(2,1,17) 110.7364 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.5441 -DE/DX = 0.0 ! ! A4 A(16,1,17) 108.0298 -DE/DX = 0.0 ! ! A5 A(16,1,18) 108.4556 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.5801 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.4605 -DE/DX = 0.0 ! ! A8 A(1,2,7) 111.0269 -DE/DX = 0.0 ! ! A9 A(1,2,15) 108.1721 -DE/DX = 0.0 ! ! A10 A(3,2,7) 112.0178 -DE/DX = 0.0 ! ! A11 A(3,2,15) 108.515 -DE/DX = 0.0 ! ! A12 A(7,2,15) 106.4632 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.5746 -DE/DX = 0.0 ! ! A14 A(2,3,5) 110.2036 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.1029 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.4376 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.9616 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.3468 -DE/DX = 0.0 ! ! A19 A(2,7,8) 114.237 -DE/DX = 0.0 ! ! A20 A(2,7,12) 106.5553 -DE/DX = 0.0 ! ! A21 A(2,7,14) 107.9702 -DE/DX = 0.0 ! ! A22 A(8,7,12) 110.088 -DE/DX = 0.0 ! ! A23 A(8,7,14) 108.9732 -DE/DX = 0.0 ! ! A24 A(12,7,14) 108.8749 -DE/DX = 0.0 ! ! A25 A(7,8,9) 110.3253 -DE/DX = 0.0 ! ! A26 A(7,8,10) 110.6141 -DE/DX = 0.0 ! ! A27 A(7,8,11) 111.7884 -DE/DX = 0.0 ! ! A28 A(9,8,10) 108.0276 -DE/DX = 0.0 ! ! A29 A(9,8,11) 107.1736 -DE/DX = 0.0 ! ! A30 A(10,8,11) 108.7745 -DE/DX = 0.0 ! ! A31 A(7,12,13) 108.6262 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 178.9424 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) -56.1606 -DE/DX = 0.0 ! ! D3 D(16,1,2,15) 60.3096 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) -60.8263 -DE/DX = 0.0 ! ! D5 D(17,1,2,7) 64.0707 -DE/DX = 0.0 ! ! D6 D(17,1,2,15) -179.4591 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) 58.3028 -DE/DX = 0.0 ! ! D8 D(18,1,2,7) -176.8002 -DE/DX = 0.0 ! ! D9 D(18,1,2,15) -60.33 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -172.2646 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -52.3438 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 66.5091 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 63.4047 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) -176.6746 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -57.8217 -DE/DX = 0.0 ! ! D16 D(15,2,3,4) -53.8409 -DE/DX = 0.0 ! ! D17 D(15,2,3,5) 66.0798 -DE/DX = 0.0 ! ! D18 D(15,2,3,6) -175.0673 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) 178.8474 -DE/DX = 0.0 ! ! D20 D(1,2,7,12) 57.0591 -DE/DX = 0.0 ! ! D21 D(1,2,7,14) -59.7627 -DE/DX = 0.0 ! ! D22 D(3,2,7,8) -57.1378 -DE/DX = 0.0 ! ! D23 D(3,2,7,12) -178.9261 -DE/DX = 0.0 ! ! D24 D(3,2,7,14) 64.2521 -DE/DX = 0.0 ! ! D25 D(15,2,7,8) 61.3311 -DE/DX = 0.0 ! ! D26 D(15,2,7,12) -60.4571 -DE/DX = 0.0 ! ! D27 D(15,2,7,14) -177.279 -DE/DX = 0.0 ! ! D28 D(2,7,8,9) -175.1796 -DE/DX = 0.0 ! ! D29 D(2,7,8,10) -55.7119 -DE/DX = 0.0 ! ! D30 D(2,7,8,11) 65.6659 -DE/DX = 0.0 ! ! D31 D(12,7,8,9) -55.3536 -DE/DX = 0.0 ! ! D32 D(12,7,8,10) 64.1141 -DE/DX = 0.0 ! ! D33 D(12,7,8,11) -174.5081 -DE/DX = 0.0 ! ! D34 D(14,7,8,9) 63.9857 -DE/DX = 0.0 ! ! D35 D(14,7,8,10) -176.5466 -DE/DX = 0.0 ! ! D36 D(14,7,8,11) -55.1688 -DE/DX = 0.0 ! ! D37 D(2,7,12,13) 178.5172 -DE/DX = 0.0 ! ! D38 D(8,7,12,13) 54.1344 -DE/DX = 0.0 ! ! D39 D(14,7,12,13) -65.2648 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015669 -0.038373 0.018840 2 6 0 -0.020287 -0.024711 1.552237 3 6 0 1.414801 0.000976 2.092445 4 1 0 1.456968 -0.124353 3.175591 5 1 0 2.000244 -0.806181 1.646505 6 1 0 1.913543 0.942935 1.841868 7 6 0 -0.858918 1.143644 2.090283 8 6 0 -0.936196 1.210323 3.613012 9 1 0 -1.614892 2.010165 3.924487 10 1 0 -1.313121 0.268985 4.020748 11 1 0 0.037027 1.421612 4.059106 12 8 0 -2.175377 0.992123 1.535596 13 1 0 -2.734824 1.699306 1.873611 14 1 0 -0.418964 2.079669 1.712862 15 1 0 -0.507439 -0.943638 1.901101 16 1 0 -1.028205 -0.075385 -0.380710 17 1 0 0.471686 0.859543 -0.375448 18 1 0 0.535787 -0.904562 -0.355322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533465 0.000000 3 C 2.519451 1.533611 0.000000 4 H 3.484412 2.197155 1.091188 0.000000 5 H 2.702356 2.168439 1.092294 1.760154 0.000000 6 H 2.829887 2.181726 1.094906 1.768158 1.762127 7 C 2.529646 1.535529 2.544699 2.854652 3.489063 8 C 3.914676 2.571185 3.049891 2.774875 4.068921 9 H 4.691279 3.508711 4.070904 3.814883 5.117637 10 H 4.218189 2.802003 3.351379 2.922737 4.215613 11 H 4.296287 2.894741 2.790023 2.277463 3.825954 12 O 2.833162 2.382990 3.765877 4.138844 4.547747 13 H 3.722030 3.231752 4.489053 4.753104 5.361893 14 H 2.741981 2.147828 2.797811 3.242902 3.766311 15 H 2.145751 1.097018 2.150329 2.480815 2.524319 16 H 1.089146 2.180540 3.477155 4.338867 3.716876 17 H 1.095094 2.177135 2.777967 3.814278 3.033055 18 H 1.092879 2.173048 2.753947 3.731574 2.482261 6 7 8 9 10 6 H 0.000000 7 C 2.790795 0.000000 8 C 3.365926 1.526146 0.000000 9 H 4.233926 2.164869 1.094254 0.000000 10 H 3.951340 2.167492 1.092903 1.769757 0.000000 11 H 2.943907 2.180882 1.091240 1.758793 1.775646 12 O 4.100669 1.436558 2.428753 2.656568 2.728075 13 H 4.709609 1.968433 2.549448 2.357323 2.945718 14 H 2.597961 1.100977 2.152640 2.515225 3.066664 15 H 3.069824 2.125105 2.784604 3.747732 2.571474 16 H 3.825012 2.760525 4.196586 4.819589 4.424093 17 H 2.646205 2.816212 4.244172 4.916012 4.781300 18 H 3.184195 3.481570 4.731506 5.606943 4.893430 11 12 13 14 15 11 H 0.000000 12 O 3.383385 0.000000 13 H 3.540714 0.962986 0.000000 14 H 2.479078 2.073443 2.352386 0.000000 15 H 3.247743 2.581236 3.456465 3.030453 0.000000 16 H 4.804965 2.475441 3.338269 3.065694 2.496342 17 H 4.491116 3.267508 4.005642 2.577403 3.064771 18 H 5.014680 3.810957 4.737633 3.754274 2.486220 16 17 18 16 H 0.000000 17 H 1.767425 0.000000 18 H 1.770382 1.765384 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.573198 -1.152819 0.067259 2 6 0 -0.692000 0.040624 -0.320940 3 6 0 -1.381150 1.359248 0.050901 4 1 0 -0.848450 2.232184 -0.329765 5 1 0 -2.391751 1.386442 -0.362682 6 1 0 -1.469967 1.465029 1.137060 7 6 0 0.703558 -0.077082 0.308674 8 6 0 1.652422 1.062006 -0.053622 9 1 0 2.648874 0.871659 0.356551 10 1 0 1.745375 1.155022 -1.138585 11 1 0 1.313529 2.016294 0.352936 12 8 0 1.247255 -1.331409 -0.132637 13 1 0 2.135371 -1.425437 0.227572 14 1 0 0.581324 -0.106970 1.402436 15 1 0 -0.545545 0.018524 -1.407913 16 1 0 -1.105528 -2.097331 -0.207371 17 1 0 -1.754636 -1.165800 1.147140 18 1 0 -2.544426 -1.090207 -0.429914 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3714462 2.9692793 1.9224013 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.12107 -10.22108 -10.17160 -10.16341 -10.15862 Alpha occ. eigenvalues -- -10.14841 -1.02229 -0.80653 -0.73561 -0.68272 Alpha occ. eigenvalues -- -0.63635 -0.56083 -0.51368 -0.46288 -0.45178 Alpha occ. eigenvalues -- -0.43280 -0.40391 -0.38960 -0.38765 -0.37587 Alpha occ. eigenvalues -- -0.35767 -0.33776 -0.33186 -0.31487 -0.27767 Alpha virt. eigenvalues -- -0.00051 0.01394 0.02255 0.02755 0.04759 Alpha virt. eigenvalues -- 0.05066 0.05815 0.06245 0.07057 0.08199 Alpha virt. eigenvalues -- 0.08403 0.09357 0.09771 0.10544 0.11192 Alpha virt. eigenvalues -- 0.11981 0.13634 0.14148 0.16328 0.16605 Alpha virt. eigenvalues -- 0.17403 0.18004 0.18815 0.20185 0.21129 Alpha virt. eigenvalues -- 0.21889 0.22021 0.22731 0.22863 0.24554 Alpha virt. eigenvalues -- 0.24734 0.25579 0.26128 0.27001 0.28108 Alpha virt. eigenvalues -- 0.28731 0.29208 0.30096 0.33812 0.34397 Alpha virt. eigenvalues -- 0.37376 0.38497 0.40606 0.41275 0.42901 Alpha virt. eigenvalues -- 0.43791 0.47303 0.50174 0.50946 0.52054 Alpha virt. eigenvalues -- 0.53584 0.54948 0.56554 0.58188 0.58728 Alpha virt. eigenvalues -- 0.60276 0.60462 0.60751 0.62322 0.63627 Alpha virt. eigenvalues -- 0.64411 0.65304 0.66034 0.68030 0.70632 Alpha virt. eigenvalues -- 0.71144 0.73264 0.74282 0.74604 0.76397 Alpha virt. eigenvalues -- 0.79402 0.84408 0.86573 0.87004 0.91128 Alpha virt. eigenvalues -- 0.92444 0.96337 0.97494 0.98613 1.02106 Alpha virt. eigenvalues -- 1.03312 1.06799 1.10006 1.10251 1.12618 Alpha virt. eigenvalues -- 1.14614 1.17966 1.19376 1.21789 1.22490 Alpha virt. eigenvalues -- 1.23288 1.24848 1.26057 1.29256 1.30088 Alpha virt. eigenvalues -- 1.30993 1.34787 1.37744 1.44471 1.46287 Alpha virt. eigenvalues -- 1.47668 1.49443 1.50786 1.53728 1.55230 Alpha virt. eigenvalues -- 1.56982 1.65982 1.72063 1.73228 1.76640 Alpha virt. eigenvalues -- 1.79863 1.82583 1.85117 1.88041 1.89893 Alpha virt. eigenvalues -- 1.92598 1.97177 1.99045 2.01257 2.10511 Alpha virt. eigenvalues -- 2.12050 2.13907 2.16899 2.19961 2.21685 Alpha virt. eigenvalues -- 2.23047 2.26020 2.27915 2.28641 2.33479 Alpha virt. eigenvalues -- 2.34201 2.35251 2.36355 2.38164 2.39541 Alpha virt. eigenvalues -- 2.41045 2.43770 2.45813 2.47771 2.49033 Alpha virt. eigenvalues -- 2.51772 2.53597 2.62272 2.65432 2.67373 Alpha virt. eigenvalues -- 2.69057 2.70585 2.70950 2.73832 2.77591 Alpha virt. eigenvalues -- 2.83969 2.86315 2.89425 2.93929 2.99071 Alpha virt. eigenvalues -- 3.04083 3.07565 3.19116 3.20816 3.24140 Alpha virt. eigenvalues -- 3.26337 3.30267 3.31330 3.34334 3.39266 Alpha virt. eigenvalues -- 3.39711 3.44405 3.45631 3.47484 3.49719 Alpha virt. eigenvalues -- 3.53798 3.55608 3.56153 3.61111 3.63606 Alpha virt. eigenvalues -- 3.66132 3.66927 3.69146 3.73384 3.77349 Alpha virt. eigenvalues -- 3.81980 3.85808 3.91055 3.94585 4.07238 Alpha virt. eigenvalues -- 4.21806 4.22810 4.23907 4.25973 4.29173 Alpha virt. eigenvalues -- 4.29779 4.32250 4.44088 4.52569 4.57301 Alpha virt. eigenvalues -- 5.09692 5.43137 5.81771 6.91817 7.03208 Alpha virt. eigenvalues -- 7.07047 7.18663 7.34920 23.85427 23.92082 Alpha virt. eigenvalues -- 23.98375 24.03320 24.07462 49.98373 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.277925 0.193687 -0.112314 0.011283 -0.013632 -0.008105 2 C 0.193687 5.177019 0.167619 -0.022586 -0.046207 -0.031727 3 C -0.112314 0.167619 5.222067 0.403222 0.418238 0.422814 4 H 0.011283 -0.022586 0.403222 0.577981 -0.027223 -0.034159 5 H -0.013632 -0.046207 0.418238 -0.027223 0.568954 -0.031013 6 H -0.008105 -0.031727 0.422814 -0.034159 -0.031013 0.562519 7 C 0.076763 0.065189 -0.001084 -0.018760 0.015309 0.001128 8 C -0.095643 0.054972 0.008948 0.006842 0.003277 -0.012630 9 H 0.001073 0.018416 -0.000567 0.000197 0.000003 -0.000118 10 H 0.000183 -0.003064 -0.004564 0.000274 -0.000138 0.000202 11 H -0.000839 -0.008392 -0.002176 -0.002745 0.000218 0.000303 12 O -0.024092 -0.125694 0.031069 -0.000393 -0.000430 -0.000116 13 H 0.003254 0.016909 -0.006981 -0.000041 0.000031 -0.000044 14 H -0.011417 -0.085406 -0.000536 -0.000262 -0.000444 0.003126 15 H -0.030786 0.422753 -0.044442 -0.007774 -0.005699 0.007547 16 H 0.427546 -0.041275 0.012496 -0.000361 0.000219 -0.000289 17 H 0.394680 0.010827 -0.006713 -0.000313 -0.000662 0.003095 18 H 0.421903 -0.072382 -0.012318 0.000121 0.003915 -0.000062 7 8 9 10 11 12 1 C 0.076763 -0.095643 0.001073 0.000183 -0.000839 -0.024092 2 C 0.065189 0.054972 0.018416 -0.003064 -0.008392 -0.125694 3 C -0.001084 0.008948 -0.000567 -0.004564 -0.002176 0.031069 4 H -0.018760 0.006842 0.000197 0.000274 -0.002745 -0.000393 5 H 0.015309 0.003277 0.000003 -0.000138 0.000218 -0.000430 6 H 0.001128 -0.012630 -0.000118 0.000202 0.000303 -0.000116 7 C 5.056838 0.090818 -0.033289 -0.056450 -0.043844 0.225547 8 C 0.090818 5.303115 0.391990 0.437678 0.421516 -0.012156 9 H -0.033289 0.391990 0.586265 -0.030000 -0.027498 -0.012491 10 H -0.056450 0.437678 -0.030000 0.548069 -0.031703 -0.001861 11 H -0.043844 0.421516 -0.027498 -0.031703 0.566248 0.008209 12 O 0.225547 -0.012156 -0.012491 -0.001861 0.008209 8.185228 13 H 0.019952 -0.024804 0.007795 -0.001368 0.000284 0.219558 14 H 0.449221 -0.025789 -0.008111 0.006971 -0.003566 -0.052477 15 H -0.027064 -0.017425 -0.000468 0.003581 0.000475 0.000188 16 H -0.005366 -0.003310 -0.000043 0.000021 0.000023 -0.002724 17 H -0.040007 0.003987 -0.000022 0.000026 0.000013 0.000767 18 H 0.031992 -0.000590 0.000017 -0.000002 -0.000032 0.000911 13 14 15 16 17 18 1 C 0.003254 -0.011417 -0.030786 0.427546 0.394680 0.421903 2 C 0.016909 -0.085406 0.422753 -0.041275 0.010827 -0.072382 3 C -0.006981 -0.000536 -0.044442 0.012496 -0.006713 -0.012318 4 H -0.000041 -0.000262 -0.007774 -0.000361 -0.000313 0.000121 5 H 0.000031 -0.000444 -0.005699 0.000219 -0.000662 0.003915 6 H -0.000044 0.003126 0.007547 -0.000289 0.003095 -0.000062 7 C 0.019952 0.449221 -0.027064 -0.005366 -0.040007 0.031992 8 C -0.024804 -0.025789 -0.017425 -0.003310 0.003987 -0.000590 9 H 0.007795 -0.008111 -0.000468 -0.000043 -0.000022 0.000017 10 H -0.001368 0.006971 0.003581 0.000021 0.000026 -0.000002 11 H 0.000284 -0.003566 0.000475 0.000023 0.000013 -0.000032 12 O 0.219558 -0.052477 0.000188 -0.002724 0.000767 0.000911 13 H 0.520033 -0.007815 -0.000587 -0.000682 -0.000241 0.000055 14 H -0.007815 0.649803 0.009260 0.000703 0.004076 -0.000302 15 H -0.000587 0.009260 0.623483 -0.005576 0.008014 -0.006367 16 H -0.000682 0.000703 -0.005576 0.531194 -0.030355 -0.026912 17 H -0.000241 0.004076 0.008014 -0.030355 0.577112 -0.033071 18 H 0.000055 -0.000302 -0.006367 -0.026912 -0.033071 0.581518 Mulliken charges: 1 1 C -0.511468 2 C 0.309342 3 C -0.494778 4 H 0.114700 5 H 0.115285 6 H 0.117529 7 C 0.193105 8 C -0.530795 9 H 0.106849 10 H 0.132146 11 H 0.123504 12 O -0.439045 13 H 0.254690 14 H 0.072967 15 H 0.070887 16 H 0.144689 17 H 0.108787 18 H 0.111606 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.146386 2 C 0.380230 3 C -0.147265 7 C 0.266072 8 C -0.168296 12 O -0.184355 Electronic spatial extent (au): = 702.4333 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7526 Y= 1.1170 Z= 0.7861 Tot= 1.5595 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1215 YY= -42.9330 ZZ= -40.5306 XY= -0.5877 XZ= 2.0229 YZ= -1.1956 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0735 YY= -2.7380 ZZ= -0.3355 XY= -0.5877 XZ= 2.0229 YZ= -1.1956 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0914 YYY= -2.5550 ZZZ= 0.0895 XYY= 3.9590 XXY= -7.4425 XXZ= 2.1965 XZZ= 1.5047 YZZ= -1.1175 YYZ= 0.9241 XYZ= -2.3946 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -485.8527 YYYY= -359.7866 ZZZZ= -90.2887 XXXY= -29.5487 XXXZ= 13.7002 YYYX= -9.0444 YYYZ= -0.3794 ZZZX= -0.9303 ZZZY= -1.1489 XXYY= -143.3273 XXZZ= -102.1608 YYZZ= -76.3995 XXYZ= -4.4472 YYXZ= 3.6711 ZZXY= -1.8427 N-N= 2.638269322262D+02 E-N=-1.163273128429D+03 KE= 2.718342329203D+02 B after Tr= 0.007987 0.017107 -0.005158 Rot= 0.999985 -0.002077 -0.000645 -0.005119 Ang= -0.64 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,1,A5,3,D4,0 C,7,B7,2,A6,1,D5,0 H,8,B8,7,A7,2,D6,0 H,8,B9,7,A8,2,D7,0 H,8,B10,7,A9,2,D8,0 O,7,B11,2,A10,1,D9,0 H,12,B12,7,A11,2,D10,0 H,7,B13,2,A12,1,D11,0 H,2,B14,1,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.53346509 B2=1.53361139 B3=1.09118813 B4=1.09229424 B5=1.09490612 B6=1.53552885 B7=1.52614632 B8=1.0942539 B9=1.09290332 B10=1.09123996 B11=1.43655847 B12=0.96298612 B13=1.1009765 B14=1.09701757 B15=1.08914634 B16=1.09509399 B17=1.0928791 A1=110.46046094 A2=112.57457312 A3=110.20363615 A4=111.10291196 A5=111.02685648 A6=114.23700062 A7=110.32533213 A8=110.6140673 A9=111.78840416 A10=106.55534112 A11=108.62619718 A12=107.97021561 A13=108.1720678 A14=111.36660379 A15=110.7364107 A16=110.54413216 D1=-172.26456471 D2=-52.3438411 D3=66.50907258 D4=124.89696545 D5=178.84735829 D6=-175.17957108 D7=-55.71188514 D8=65.66590476 D9=57.05913719 D10=178.51722495 D11=-59.76273395 D12=-118.63284023 D13=178.94243635 D14=-60.82627606 D15=58.30280951 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-311+G(2d,p)\C5H12O1\BESSELMAN\12-Ma y-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C5H12O 3- methyl-2-butanol\\0,1\C,-0.0156692044,-0.0383727327,0.0188398952\C,-0. 0202873989,-0.024711492,1.552237176\C,1.4148013936,0.0009759004,2.0924 447426\H,1.456967506,-0.1243534869,3.1755911329\H,2.000243626,-0.80618 06595,1.6465048521\H,1.9135433327,0.9429351551,1.8418680884\C,-0.85891 78724,1.1436439741,2.0902829826\C,-0.9361956526,1.2103233959,3.6130123 099\H,-1.6148916526,2.010165346,3.924486529\H,-1.3131205362,0.26898544 35,4.0207476992\H,0.0370269053,1.4216122039,4.0591059511\O,-2.17537675 16,0.9921233314,1.5355958987\H,-2.7348235305,1.6993059711,1.8736111104 \H,-0.4189642661,2.0796694843,1.7128623561\H,-0.5074390495,-0.94363750 48,1.901100768\H,-1.028205303,-0.0753847503,-0.3807104821\H,0.47168562 45,0.8595431906,-0.3754482073\H,0.5357874111,-0.904561664,-0.355321925 4\\Version=ES64L-G16RevC.01\State=1-A\HF=-273.077304\RMSD=3.146e-09\RM SF=6.768e-06\Dipole=0.1723666,0.4013833,0.4308379\Quadrupole=-0.414069 4,1.4032114,-0.989142,-2.1034729,-1.3250038,0.4660644\PG=C01 [X(C5H12O 1)]\\@ The archive entry for this job was punched. YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859 Job cpu time: 0 days 0 hours 57 minutes 48.8 seconds. Elapsed time: 0 days 0 hours 4 minutes 51.3 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed May 12 16:48:47 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/611589/Gau-8666.chk" ------------------------- C5H12O 3-methyl-2-butanol ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0156692044,-0.0383727327,0.0188398952 C,0,-0.0202873989,-0.024711492,1.552237176 C,0,1.4148013936,0.0009759004,2.0924447426 H,0,1.456967506,-0.1243534869,3.1755911329 H,0,2.000243626,-0.8061806595,1.6465048521 H,0,1.9135433327,0.9429351551,1.8418680884 C,0,-0.8589178724,1.1436439741,2.0902829826 C,0,-0.9361956526,1.2103233959,3.6130123099 H,0,-1.6148916526,2.010165346,3.924486529 H,0,-1.3131205362,0.2689854435,4.0207476992 H,0,0.0370269053,1.4216122039,4.0591059511 O,0,-2.1753767516,0.9921233314,1.5355958987 H,0,-2.7348235305,1.6993059711,1.8736111104 H,0,-0.4189642661,2.0796694843,1.7128623561 H,0,-0.5074390495,-0.9436375048,1.901100768 H,0,-1.028205303,-0.0753847503,-0.3807104821 H,0,0.4716856245,0.8595431906,-0.3754482073 H,0,0.5357874111,-0.904561664,-0.3553219254 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5335 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0951 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0929 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5336 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.5355 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.097 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0912 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0923 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0949 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.5261 calculate D2E/DX2 analytically ! ! R12 R(7,12) 1.4366 calculate D2E/DX2 analytically ! ! R13 R(7,14) 1.101 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.0943 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.0929 calculate D2E/DX2 analytically ! ! R16 R(8,11) 1.0912 calculate D2E/DX2 analytically ! ! R17 R(12,13) 0.963 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 111.3666 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 110.7364 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 110.5441 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 108.0298 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 108.4556 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 107.5801 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.4605 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 111.0269 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 108.1721 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 112.0178 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 108.515 calculate D2E/DX2 analytically ! ! A12 A(7,2,15) 106.4632 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.5746 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 110.2036 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 111.1029 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 107.4376 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 107.9616 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 107.3468 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 114.237 calculate D2E/DX2 analytically ! ! A20 A(2,7,12) 106.5553 calculate D2E/DX2 analytically ! ! A21 A(2,7,14) 107.9702 calculate D2E/DX2 analytically ! ! A22 A(8,7,12) 110.088 calculate D2E/DX2 analytically ! ! A23 A(8,7,14) 108.9732 calculate D2E/DX2 analytically ! ! A24 A(12,7,14) 108.8749 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 110.3253 calculate D2E/DX2 analytically ! ! A26 A(7,8,10) 110.6141 calculate D2E/DX2 analytically ! ! A27 A(7,8,11) 111.7884 calculate D2E/DX2 analytically ! ! A28 A(9,8,10) 108.0276 calculate D2E/DX2 analytically ! ! A29 A(9,8,11) 107.1736 calculate D2E/DX2 analytically ! ! A30 A(10,8,11) 108.7745 calculate D2E/DX2 analytically ! ! A31 A(7,12,13) 108.6262 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 178.9424 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,7) -56.1606 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,15) 60.3096 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,3) -60.8263 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,7) 64.0707 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,15) -179.4591 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,3) 58.3028 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,7) -176.8002 calculate D2E/DX2 analytically ! ! D9 D(18,1,2,15) -60.33 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -172.2646 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) -52.3438 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) 66.5091 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) 63.4047 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,5) -176.6746 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,6) -57.8217 calculate D2E/DX2 analytically ! ! D16 D(15,2,3,4) -53.8409 calculate D2E/DX2 analytically ! ! D17 D(15,2,3,5) 66.0798 calculate D2E/DX2 analytically ! ! D18 D(15,2,3,6) -175.0673 calculate D2E/DX2 analytically ! ! D19 D(1,2,7,8) 178.8474 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,12) 57.0591 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,14) -59.7627 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,8) -57.1378 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,12) -178.9261 calculate D2E/DX2 analytically ! ! D24 D(3,2,7,14) 64.2521 calculate D2E/DX2 analytically ! ! D25 D(15,2,7,8) 61.3311 calculate D2E/DX2 analytically ! ! D26 D(15,2,7,12) -60.4571 calculate D2E/DX2 analytically ! ! D27 D(15,2,7,14) -177.279 calculate D2E/DX2 analytically ! ! D28 D(2,7,8,9) -175.1796 calculate D2E/DX2 analytically ! ! D29 D(2,7,8,10) -55.7119 calculate D2E/DX2 analytically ! ! D30 D(2,7,8,11) 65.6659 calculate D2E/DX2 analytically ! ! D31 D(12,7,8,9) -55.3536 calculate D2E/DX2 analytically ! ! D32 D(12,7,8,10) 64.1141 calculate D2E/DX2 analytically ! ! D33 D(12,7,8,11) -174.5081 calculate D2E/DX2 analytically ! ! D34 D(14,7,8,9) 63.9857 calculate D2E/DX2 analytically ! ! D35 D(14,7,8,10) -176.5466 calculate D2E/DX2 analytically ! ! D36 D(14,7,8,11) -55.1688 calculate D2E/DX2 analytically ! ! D37 D(2,7,12,13) 178.5172 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,13) 54.1344 calculate D2E/DX2 analytically ! ! D39 D(14,7,12,13) -65.2648 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015669 -0.038373 0.018840 2 6 0 -0.020287 -0.024711 1.552237 3 6 0 1.414801 0.000976 2.092445 4 1 0 1.456968 -0.124353 3.175591 5 1 0 2.000244 -0.806181 1.646505 6 1 0 1.913543 0.942935 1.841868 7 6 0 -0.858918 1.143644 2.090283 8 6 0 -0.936196 1.210323 3.613012 9 1 0 -1.614892 2.010165 3.924487 10 1 0 -1.313121 0.268985 4.020748 11 1 0 0.037027 1.421612 4.059106 12 8 0 -2.175377 0.992123 1.535596 13 1 0 -2.734824 1.699306 1.873611 14 1 0 -0.418964 2.079669 1.712862 15 1 0 -0.507439 -0.943638 1.901101 16 1 0 -1.028205 -0.075385 -0.380710 17 1 0 0.471686 0.859543 -0.375448 18 1 0 0.535787 -0.904562 -0.355322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533465 0.000000 3 C 2.519451 1.533611 0.000000 4 H 3.484412 2.197155 1.091188 0.000000 5 H 2.702356 2.168439 1.092294 1.760154 0.000000 6 H 2.829887 2.181726 1.094906 1.768158 1.762127 7 C 2.529646 1.535529 2.544699 2.854652 3.489063 8 C 3.914676 2.571185 3.049891 2.774875 4.068921 9 H 4.691279 3.508711 4.070904 3.814883 5.117637 10 H 4.218189 2.802003 3.351379 2.922737 4.215613 11 H 4.296287 2.894741 2.790023 2.277463 3.825954 12 O 2.833162 2.382990 3.765877 4.138844 4.547747 13 H 3.722030 3.231752 4.489053 4.753104 5.361893 14 H 2.741981 2.147828 2.797811 3.242902 3.766311 15 H 2.145751 1.097018 2.150329 2.480815 2.524319 16 H 1.089146 2.180540 3.477155 4.338867 3.716876 17 H 1.095094 2.177135 2.777967 3.814278 3.033055 18 H 1.092879 2.173048 2.753947 3.731574 2.482261 6 7 8 9 10 6 H 0.000000 7 C 2.790795 0.000000 8 C 3.365926 1.526146 0.000000 9 H 4.233926 2.164869 1.094254 0.000000 10 H 3.951340 2.167492 1.092903 1.769757 0.000000 11 H 2.943907 2.180882 1.091240 1.758793 1.775646 12 O 4.100669 1.436558 2.428753 2.656568 2.728075 13 H 4.709609 1.968433 2.549448 2.357323 2.945718 14 H 2.597961 1.100977 2.152640 2.515225 3.066664 15 H 3.069824 2.125105 2.784604 3.747732 2.571474 16 H 3.825012 2.760525 4.196586 4.819589 4.424093 17 H 2.646205 2.816212 4.244172 4.916012 4.781300 18 H 3.184195 3.481570 4.731506 5.606943 4.893430 11 12 13 14 15 11 H 0.000000 12 O 3.383385 0.000000 13 H 3.540714 0.962986 0.000000 14 H 2.479078 2.073443 2.352386 0.000000 15 H 3.247743 2.581236 3.456465 3.030453 0.000000 16 H 4.804965 2.475441 3.338269 3.065694 2.496342 17 H 4.491116 3.267508 4.005642 2.577403 3.064771 18 H 5.014680 3.810957 4.737633 3.754274 2.486220 16 17 18 16 H 0.000000 17 H 1.767425 0.000000 18 H 1.770382 1.765384 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.573198 -1.152819 0.067259 2 6 0 -0.692000 0.040624 -0.320940 3 6 0 -1.381150 1.359248 0.050901 4 1 0 -0.848450 2.232184 -0.329765 5 1 0 -2.391751 1.386442 -0.362682 6 1 0 -1.469967 1.465029 1.137060 7 6 0 0.703558 -0.077082 0.308674 8 6 0 1.652422 1.062006 -0.053622 9 1 0 2.648874 0.871659 0.356551 10 1 0 1.745375 1.155022 -1.138585 11 1 0 1.313529 2.016294 0.352936 12 8 0 1.247255 -1.331409 -0.132637 13 1 0 2.135371 -1.425437 0.227572 14 1 0 0.581324 -0.106970 1.402436 15 1 0 -0.545545 0.018524 -1.407913 16 1 0 -1.105528 -2.097331 -0.207371 17 1 0 -1.754636 -1.165800 1.147140 18 1 0 -2.544426 -1.090207 -0.429914 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3714462 2.9692793 1.9224013 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.8269322262 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 1.89D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-13362/611589/Gau-8666.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -273.077304032 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 234 NBasis= 234 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 234 NOA= 25 NOB= 25 NVA= 209 NVB= 209 **** Warning!!: The largest alpha MO coefficient is 0.52538444D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=390895035. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.17D-15 1.75D-09 XBig12= 4.23D+01 1.42D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.17D-15 1.75D-09 XBig12= 3.22D+00 2.97D-01. 54 vectors produced by pass 2 Test12= 9.17D-15 1.75D-09 XBig12= 3.75D-02 2.19D-02. 54 vectors produced by pass 3 Test12= 9.17D-15 1.75D-09 XBig12= 9.88D-05 2.11D-03. 54 vectors produced by pass 4 Test12= 9.17D-15 1.75D-09 XBig12= 1.27D-07 5.37D-05. 26 vectors produced by pass 5 Test12= 9.17D-15 1.75D-09 XBig12= 1.18D-10 1.23D-06. 4 vectors produced by pass 6 Test12= 9.17D-15 1.75D-09 XBig12= 8.50D-14 2.92D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 300 with 57 vectors. Isotropic polarizability for W= 0.000000 67.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.12107 -10.22108 -10.17160 -10.16341 -10.15862 Alpha occ. eigenvalues -- -10.14841 -1.02229 -0.80653 -0.73561 -0.68272 Alpha occ. eigenvalues -- -0.63635 -0.56083 -0.51368 -0.46288 -0.45178 Alpha occ. eigenvalues -- -0.43280 -0.40391 -0.38960 -0.38765 -0.37587 Alpha occ. eigenvalues -- -0.35767 -0.33776 -0.33186 -0.31487 -0.27767 Alpha virt. eigenvalues -- -0.00051 0.01394 0.02255 0.02755 0.04759 Alpha virt. eigenvalues -- 0.05066 0.05815 0.06245 0.07057 0.08199 Alpha virt. eigenvalues -- 0.08403 0.09357 0.09771 0.10544 0.11192 Alpha virt. eigenvalues -- 0.11981 0.13634 0.14148 0.16328 0.16605 Alpha virt. eigenvalues -- 0.17403 0.18004 0.18815 0.20185 0.21129 Alpha virt. eigenvalues -- 0.21889 0.22021 0.22731 0.22863 0.24554 Alpha virt. eigenvalues -- 0.24734 0.25579 0.26128 0.27001 0.28108 Alpha virt. eigenvalues -- 0.28731 0.29208 0.30096 0.33812 0.34397 Alpha virt. eigenvalues -- 0.37376 0.38497 0.40606 0.41275 0.42901 Alpha virt. eigenvalues -- 0.43791 0.47303 0.50174 0.50946 0.52054 Alpha virt. eigenvalues -- 0.53584 0.54948 0.56554 0.58188 0.58728 Alpha virt. eigenvalues -- 0.60276 0.60462 0.60751 0.62322 0.63627 Alpha virt. eigenvalues -- 0.64411 0.65304 0.66034 0.68030 0.70632 Alpha virt. eigenvalues -- 0.71144 0.73264 0.74282 0.74604 0.76397 Alpha virt. eigenvalues -- 0.79402 0.84408 0.86573 0.87004 0.91128 Alpha virt. eigenvalues -- 0.92444 0.96337 0.97494 0.98613 1.02106 Alpha virt. eigenvalues -- 1.03312 1.06799 1.10006 1.10251 1.12618 Alpha virt. eigenvalues -- 1.14614 1.17966 1.19376 1.21789 1.22490 Alpha virt. eigenvalues -- 1.23288 1.24848 1.26057 1.29256 1.30088 Alpha virt. eigenvalues -- 1.30993 1.34787 1.37744 1.44471 1.46287 Alpha virt. eigenvalues -- 1.47668 1.49443 1.50786 1.53728 1.55230 Alpha virt. eigenvalues -- 1.56982 1.65982 1.72063 1.73228 1.76640 Alpha virt. eigenvalues -- 1.79863 1.82583 1.85117 1.88041 1.89893 Alpha virt. eigenvalues -- 1.92598 1.97177 1.99045 2.01257 2.10511 Alpha virt. eigenvalues -- 2.12050 2.13907 2.16899 2.19961 2.21685 Alpha virt. eigenvalues -- 2.23047 2.26020 2.27915 2.28641 2.33479 Alpha virt. eigenvalues -- 2.34201 2.35251 2.36355 2.38164 2.39541 Alpha virt. eigenvalues -- 2.41045 2.43770 2.45813 2.47771 2.49033 Alpha virt. eigenvalues -- 2.51772 2.53597 2.62272 2.65432 2.67373 Alpha virt. eigenvalues -- 2.69057 2.70585 2.70950 2.73832 2.77591 Alpha virt. eigenvalues -- 2.83969 2.86315 2.89425 2.93929 2.99071 Alpha virt. eigenvalues -- 3.04083 3.07565 3.19116 3.20816 3.24140 Alpha virt. eigenvalues -- 3.26337 3.30267 3.31330 3.34334 3.39266 Alpha virt. eigenvalues -- 3.39711 3.44405 3.45631 3.47484 3.49719 Alpha virt. eigenvalues -- 3.53798 3.55608 3.56153 3.61111 3.63606 Alpha virt. eigenvalues -- 3.66132 3.66927 3.69146 3.73384 3.77349 Alpha virt. eigenvalues -- 3.81980 3.85808 3.91055 3.94585 4.07238 Alpha virt. eigenvalues -- 4.21806 4.22810 4.23907 4.25973 4.29173 Alpha virt. eigenvalues -- 4.29779 4.32250 4.44088 4.52569 4.57301 Alpha virt. eigenvalues -- 5.09692 5.43137 5.81771 6.91817 7.03208 Alpha virt. eigenvalues -- 7.07047 7.18663 7.34920 23.85427 23.92082 Alpha virt. eigenvalues -- 23.98375 24.03320 24.07462 49.98373 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.277925 0.193687 -0.112314 0.011283 -0.013632 -0.008105 2 C 0.193687 5.177019 0.167619 -0.022586 -0.046207 -0.031727 3 C -0.112314 0.167619 5.222067 0.403222 0.418238 0.422814 4 H 0.011283 -0.022586 0.403222 0.577981 -0.027223 -0.034159 5 H -0.013632 -0.046207 0.418238 -0.027223 0.568954 -0.031013 6 H -0.008105 -0.031727 0.422814 -0.034159 -0.031013 0.562519 7 C 0.076763 0.065189 -0.001084 -0.018760 0.015309 0.001128 8 C -0.095643 0.054972 0.008948 0.006842 0.003277 -0.012630 9 H 0.001073 0.018416 -0.000567 0.000197 0.000003 -0.000118 10 H 0.000183 -0.003064 -0.004564 0.000274 -0.000138 0.000202 11 H -0.000839 -0.008392 -0.002176 -0.002745 0.000218 0.000303 12 O -0.024092 -0.125694 0.031069 -0.000393 -0.000430 -0.000116 13 H 0.003254 0.016909 -0.006981 -0.000041 0.000031 -0.000044 14 H -0.011417 -0.085406 -0.000536 -0.000262 -0.000444 0.003126 15 H -0.030786 0.422753 -0.044442 -0.007774 -0.005699 0.007547 16 H 0.427546 -0.041275 0.012496 -0.000361 0.000219 -0.000289 17 H 0.394680 0.010827 -0.006713 -0.000313 -0.000662 0.003095 18 H 0.421903 -0.072382 -0.012318 0.000121 0.003915 -0.000062 7 8 9 10 11 12 1 C 0.076763 -0.095643 0.001073 0.000183 -0.000839 -0.024092 2 C 0.065189 0.054972 0.018416 -0.003064 -0.008392 -0.125694 3 C -0.001084 0.008948 -0.000567 -0.004564 -0.002176 0.031069 4 H -0.018760 0.006842 0.000197 0.000274 -0.002745 -0.000393 5 H 0.015309 0.003277 0.000003 -0.000138 0.000218 -0.000430 6 H 0.001128 -0.012630 -0.000118 0.000202 0.000303 -0.000116 7 C 5.056837 0.090818 -0.033289 -0.056450 -0.043844 0.225547 8 C 0.090818 5.303115 0.391990 0.437678 0.421516 -0.012156 9 H -0.033289 0.391990 0.586265 -0.030000 -0.027498 -0.012491 10 H -0.056450 0.437678 -0.030000 0.548069 -0.031703 -0.001861 11 H -0.043844 0.421516 -0.027498 -0.031703 0.566248 0.008209 12 O 0.225547 -0.012156 -0.012491 -0.001861 0.008209 8.185229 13 H 0.019952 -0.024804 0.007795 -0.001368 0.000284 0.219558 14 H 0.449221 -0.025789 -0.008111 0.006971 -0.003566 -0.052477 15 H -0.027064 -0.017425 -0.000468 0.003581 0.000475 0.000188 16 H -0.005366 -0.003310 -0.000043 0.000021 0.000023 -0.002724 17 H -0.040007 0.003987 -0.000022 0.000026 0.000013 0.000767 18 H 0.031992 -0.000590 0.000017 -0.000002 -0.000032 0.000911 13 14 15 16 17 18 1 C 0.003254 -0.011417 -0.030786 0.427546 0.394680 0.421903 2 C 0.016909 -0.085406 0.422753 -0.041275 0.010827 -0.072382 3 C -0.006981 -0.000536 -0.044442 0.012496 -0.006713 -0.012318 4 H -0.000041 -0.000262 -0.007774 -0.000361 -0.000313 0.000121 5 H 0.000031 -0.000444 -0.005699 0.000219 -0.000662 0.003915 6 H -0.000044 0.003126 0.007547 -0.000289 0.003095 -0.000062 7 C 0.019952 0.449221 -0.027064 -0.005366 -0.040007 0.031992 8 C -0.024804 -0.025789 -0.017425 -0.003310 0.003987 -0.000590 9 H 0.007795 -0.008111 -0.000468 -0.000043 -0.000022 0.000017 10 H -0.001368 0.006971 0.003581 0.000021 0.000026 -0.000002 11 H 0.000284 -0.003566 0.000475 0.000023 0.000013 -0.000032 12 O 0.219558 -0.052477 0.000188 -0.002724 0.000767 0.000911 13 H 0.520033 -0.007815 -0.000587 -0.000682 -0.000241 0.000055 14 H -0.007815 0.649803 0.009260 0.000703 0.004076 -0.000302 15 H -0.000587 0.009260 0.623483 -0.005576 0.008014 -0.006367 16 H -0.000682 0.000703 -0.005576 0.531194 -0.030355 -0.026912 17 H -0.000241 0.004076 0.008014 -0.030355 0.577112 -0.033071 18 H 0.000055 -0.000302 -0.006367 -0.026912 -0.033071 0.581518 Mulliken charges: 1 1 C -0.511468 2 C 0.309342 3 C -0.494779 4 H 0.114700 5 H 0.115285 6 H 0.117529 7 C 0.193105 8 C -0.530795 9 H 0.106849 10 H 0.132146 11 H 0.123504 12 O -0.439045 13 H 0.254690 14 H 0.072967 15 H 0.070887 16 H 0.144689 17 H 0.108787 18 H 0.111606 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.146386 2 C 0.380230 3 C -0.147265 7 C 0.266072 8 C -0.168296 12 O -0.184355 APT charges: 1 1 C 0.046294 2 C 0.096271 3 C 0.054559 4 H -0.022249 5 H -0.020408 6 H -0.020667 7 C 0.497680 8 C 0.005152 9 H -0.034772 10 H -0.008382 11 H -0.004245 12 O -0.624359 13 H 0.230490 14 H -0.091403 15 H -0.055056 16 H 0.007001 17 H -0.024902 18 H -0.031005 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.002613 2 C 0.041215 3 C -0.008765 7 C 0.406277 8 C -0.042246 12 O -0.393869 Electronic spatial extent (au): = 702.4333 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7526 Y= 1.1170 Z= 0.7861 Tot= 1.5595 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1215 YY= -42.9330 ZZ= -40.5306 XY= -0.5877 XZ= 2.0229 YZ= -1.1956 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0735 YY= -2.7380 ZZ= -0.3355 XY= -0.5877 XZ= 2.0229 YZ= -1.1956 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0914 YYY= -2.5550 ZZZ= 0.0895 XYY= 3.9590 XXY= -7.4425 XXZ= 2.1965 XZZ= 1.5047 YZZ= -1.1175 YYZ= 0.9241 XYZ= -2.3946 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -485.8527 YYYY= -359.7866 ZZZZ= -90.2887 XXXY= -29.5487 XXXZ= 13.7002 YYYX= -9.0444 YYYZ= -0.3794 ZZZX= -0.9303 ZZZY= -1.1489 XXYY= -143.3273 XXZZ= -102.1608 YYZZ= -76.3995 XXYZ= -4.4472 YYXZ= 3.6711 ZZXY= -1.8427 N-N= 2.638269322262D+02 E-N=-1.163273128155D+03 KE= 2.718342330236D+02 Exact polarizability: 73.942 0.745 69.749 -0.140 0.018 59.968 Approx polarizability: 92.395 -1.100 91.210 0.192 0.915 90.318 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -11.8121 -5.6921 -0.0010 -0.0006 0.0004 2.1256 Low frequencies --- 78.1454 206.9348 223.5826 Diagonal vibrational polarizability: 9.2651626 19.1140585 33.8366828 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 -- 78.1439 206.9346 223.5825 Red. masses -- 2.8043 1.1709 1.1073 Frc consts -- 0.0101 0.0295 0.0326 IR Inten -- 1.8353 0.3246 0.0633 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.18 -0.04 0.01 -0.05 0.04 -0.01 0.02 2 6 0.01 0.06 -0.01 -0.00 -0.01 -0.00 -0.01 0.01 -0.03 3 6 -0.05 -0.02 0.17 0.05 0.01 0.05 -0.02 0.01 -0.01 4 1 -0.06 0.06 0.34 -0.14 -0.02 -0.29 -0.16 -0.00 -0.23 5 1 -0.03 0.02 0.12 -0.11 -0.11 0.43 -0.12 -0.10 0.23 6 1 -0.10 -0.21 0.18 0.47 0.17 0.07 0.23 0.12 0.00 7 6 0.00 0.06 -0.00 -0.00 -0.02 -0.00 -0.02 0.01 -0.03 8 6 0.05 -0.03 -0.19 -0.05 0.01 -0.02 0.03 -0.02 0.04 9 1 0.03 0.02 -0.13 -0.05 0.08 0.02 -0.09 0.13 0.42 10 1 0.07 -0.25 -0.20 -0.02 -0.04 -0.02 0.39 -0.25 0.05 11 1 0.07 0.05 -0.38 -0.11 0.01 -0.08 -0.15 0.05 -0.28 12 8 -0.05 -0.03 0.19 0.03 -0.01 0.02 -0.02 0.01 -0.02 13 1 -0.01 0.04 0.12 0.05 0.04 0.01 -0.03 -0.01 0.00 14 1 0.00 0.23 0.00 -0.01 -0.01 -0.00 -0.06 -0.00 -0.03 15 1 0.01 0.21 -0.01 -0.00 0.01 -0.00 -0.05 0.01 -0.03 16 1 0.04 0.03 -0.36 0.09 -0.01 0.24 -0.06 0.01 -0.20 17 1 0.09 -0.22 -0.17 -0.36 0.18 -0.10 0.29 -0.14 0.06 18 1 0.02 0.05 -0.13 0.10 -0.13 -0.35 -0.08 0.08 0.26 4 5 6 A A A Frequencies -- 231.7769 258.0820 278.2587 Red. masses -- 1.2719 1.0671 1.6990 Frc consts -- 0.0403 0.0419 0.0775 IR Inten -- 1.9096 107.2581 2.0061 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.03 0.00 0.00 0.01 -0.14 0.05 0.00 2 6 0.00 0.03 0.02 -0.00 0.00 -0.00 -0.00 -0.05 0.00 3 6 -0.08 -0.01 0.01 -0.01 -0.01 0.02 0.07 -0.02 0.03 4 1 -0.05 0.04 0.17 -0.00 0.00 0.05 0.24 -0.02 0.29 5 1 -0.02 -0.01 -0.17 -0.00 0.00 0.01 0.17 0.16 -0.20 6 1 -0.28 -0.11 0.00 -0.02 -0.05 0.02 -0.17 -0.18 0.03 7 6 0.01 0.02 0.00 0.01 0.01 -0.02 0.01 -0.04 -0.00 8 6 0.08 -0.04 0.01 0.01 0.01 -0.01 -0.07 0.02 -0.03 9 1 -0.01 0.03 0.26 -0.00 0.02 0.00 -0.14 0.26 0.26 10 1 0.30 -0.24 0.01 0.03 -0.02 -0.01 0.16 -0.24 -0.03 11 1 -0.00 0.03 -0.23 -0.01 0.02 -0.04 -0.30 0.07 -0.34 12 8 -0.04 0.01 -0.05 0.02 0.02 -0.05 0.13 0.01 -0.01 13 1 0.02 0.03 -0.19 -0.37 -0.45 0.79 0.13 0.10 0.02 14 1 0.03 -0.00 0.00 0.00 -0.01 -0.02 0.01 -0.05 -0.00 15 1 0.00 0.03 0.02 -0.02 0.01 -0.01 -0.01 -0.05 0.00 16 1 0.23 0.00 0.40 0.03 -0.00 0.07 -0.29 -0.02 -0.03 17 1 -0.29 0.26 -0.02 -0.04 0.05 0.00 -0.12 0.05 0.01 18 1 0.17 -0.23 -0.27 0.02 -0.04 -0.03 -0.14 0.20 0.03 7 8 9 A A A Frequencies -- 359.2007 366.3252 412.1513 Red. masses -- 2.2179 2.1393 2.4382 Frc consts -- 0.1686 0.1691 0.2440 IR Inten -- 2.1567 2.8109 1.0033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.09 0.02 -0.06 0.01 -0.06 -0.07 -0.16 -0.01 2 6 -0.02 -0.01 -0.08 0.05 0.01 0.19 -0.13 -0.05 0.04 3 6 -0.14 -0.10 0.02 -0.10 0.02 -0.06 0.07 0.06 -0.00 4 1 -0.34 0.01 -0.03 -0.23 -0.01 -0.31 0.30 -0.10 -0.05 5 1 -0.21 -0.27 0.18 -0.10 -0.25 -0.08 0.08 0.30 -0.01 6 1 0.00 -0.15 0.04 -0.12 0.31 -0.09 0.10 0.16 -0.01 7 6 0.02 0.02 -0.07 0.08 -0.02 0.15 -0.09 0.07 0.01 8 6 0.14 -0.04 0.02 0.03 -0.03 -0.04 0.09 -0.08 -0.00 9 1 0.14 -0.30 -0.08 0.08 0.06 -0.13 0.04 -0.38 -0.00 10 1 0.10 0.14 0.03 -0.10 -0.22 -0.07 0.14 -0.18 -0.01 11 1 0.34 -0.05 0.22 0.03 0.03 -0.17 0.41 0.04 -0.04 12 8 0.12 0.02 0.03 0.03 0.03 -0.07 0.05 0.16 -0.02 13 1 0.11 0.14 0.07 -0.01 -0.13 -0.02 0.02 0.22 0.08 14 1 -0.04 0.05 -0.07 0.25 -0.09 0.16 -0.09 0.07 0.01 15 1 -0.08 -0.01 -0.08 0.17 -0.00 0.21 -0.15 -0.07 0.04 16 1 -0.31 -0.01 0.05 -0.15 0.02 -0.27 0.06 -0.08 -0.07 17 1 -0.06 0.20 0.03 -0.15 -0.24 -0.08 -0.13 -0.28 -0.02 18 1 -0.15 0.24 0.09 -0.02 0.23 -0.12 -0.05 -0.24 -0.06 10 11 12 A A A Frequencies -- 458.0259 523.9892 782.9368 Red. masses -- 3.4519 2.7463 1.9893 Frc consts -- 0.4267 0.4443 0.7185 IR Inten -- 8.9676 2.9309 1.6500 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.05 0.01 0.08 0.10 -0.00 -0.07 -0.08 -0.01 2 6 -0.07 0.13 -0.02 0.10 -0.01 -0.08 -0.04 0.00 -0.15 3 6 -0.12 0.18 0.01 0.07 -0.13 -0.01 -0.05 0.08 -0.02 4 1 -0.15 0.20 -0.01 -0.04 -0.03 0.08 -0.02 0.14 0.15 5 1 -0.10 0.12 -0.04 0.02 -0.17 0.10 -0.13 0.28 0.18 6 1 -0.17 0.21 -0.00 0.15 -0.30 0.02 0.15 -0.18 0.03 7 6 -0.07 -0.12 -0.01 -0.10 0.01 0.15 0.06 -0.02 0.16 8 6 -0.12 -0.18 -0.00 -0.10 -0.14 -0.00 0.08 0.08 0.03 9 1 -0.08 -0.18 -0.10 -0.04 -0.22 -0.17 0.22 0.28 -0.23 10 1 -0.23 -0.22 -0.01 -0.28 -0.43 -0.04 -0.23 -0.20 -0.03 11 1 -0.08 -0.17 -0.00 0.13 0.01 -0.17 0.07 0.16 -0.19 12 8 0.22 -0.05 0.01 -0.04 0.17 -0.05 0.01 -0.04 -0.02 13 1 0.17 0.17 0.20 -0.06 0.10 -0.02 0.03 -0.19 -0.11 14 1 -0.14 -0.20 -0.02 -0.20 -0.06 0.14 -0.03 -0.15 0.14 15 1 -0.11 0.21 -0.03 0.28 -0.04 -0.05 0.16 -0.03 -0.11 16 1 0.33 0.15 0.01 -0.05 0.02 0.08 -0.04 -0.11 0.14 17 1 0.22 0.03 0.03 0.18 0.27 0.02 0.15 0.13 0.03 18 1 0.06 -0.21 0.09 0.03 0.15 0.10 -0.18 -0.27 0.19 13 14 15 A A A Frequencies -- 883.9522 933.7863 939.4418 Red. masses -- 2.5368 1.3730 1.5967 Frc consts -- 1.1679 0.7054 0.8303 IR Inten -- 10.5920 8.9805 12.7015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.14 0.02 0.03 -0.08 -0.04 -0.02 -0.05 0.07 2 6 0.14 -0.00 -0.06 0.08 -0.04 -0.01 0.10 0.01 0.00 3 6 -0.02 0.14 0.01 -0.02 0.04 0.08 0.04 0.08 -0.03 4 1 -0.25 0.34 0.14 0.04 -0.09 -0.16 -0.31 0.40 0.21 5 1 -0.04 -0.04 0.05 0.07 -0.05 -0.15 -0.02 -0.22 0.09 6 1 -0.07 -0.04 0.03 -0.19 0.40 0.02 -0.00 -0.29 0.00 7 6 0.12 -0.02 -0.06 -0.06 0.02 -0.01 -0.09 0.05 -0.01 8 6 -0.04 -0.15 -0.01 -0.02 0.05 0.00 -0.04 0.06 0.01 9 1 -0.05 0.07 0.11 -0.07 -0.17 0.01 -0.11 -0.25 0.02 10 1 0.00 0.16 0.02 0.05 -0.06 -0.00 0.06 -0.09 0.00 11 1 -0.40 -0.37 0.21 0.21 0.16 -0.06 0.28 0.21 -0.08 12 8 -0.05 0.13 0.04 0.01 -0.04 -0.01 0.02 -0.08 -0.03 13 1 -0.05 -0.02 -0.01 0.00 0.03 0.02 0.02 0.05 0.03 14 1 0.13 0.17 -0.04 -0.09 -0.02 -0.02 -0.11 -0.02 -0.02 15 1 0.17 -0.04 -0.05 0.11 0.31 -0.01 0.12 -0.27 0.01 16 1 -0.27 -0.28 0.11 -0.34 -0.34 0.24 -0.01 0.01 -0.12 17 1 -0.09 -0.00 0.02 0.10 0.37 -0.02 -0.21 -0.30 0.03 18 1 -0.05 0.02 0.04 -0.04 0.16 0.12 0.09 0.08 -0.13 16 17 18 A A A Frequencies -- 966.0020 993.8648 1058.8929 Red. masses -- 1.4638 1.2485 3.1599 Frc consts -- 0.8048 0.7266 2.0875 IR Inten -- 2.0192 3.6670 19.3131 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.03 0.00 -0.05 0.01 -0.05 -0.04 -0.07 0.05 2 6 -0.01 -0.09 0.00 -0.01 0.01 0.02 -0.01 0.15 -0.04 3 6 -0.12 0.04 -0.02 0.00 -0.01 -0.02 0.02 -0.10 -0.01 4 1 0.22 -0.11 0.10 0.01 0.01 0.04 0.16 -0.21 -0.09 5 1 -0.19 0.55 0.21 -0.03 0.03 0.07 0.04 0.06 -0.05 6 1 0.22 -0.08 0.02 0.08 -0.11 -0.01 0.08 0.01 -0.02 7 6 0.01 0.04 0.01 0.01 0.04 0.05 0.10 0.30 -0.01 8 6 -0.03 -0.02 -0.01 -0.07 -0.00 -0.06 -0.09 -0.11 0.10 9 1 -0.08 -0.09 0.07 -0.25 -0.32 0.24 -0.04 -0.07 -0.05 10 1 0.06 0.04 0.01 0.31 0.20 -0.01 -0.33 -0.32 0.06 11 1 0.01 -0.03 0.05 0.10 -0.03 0.16 -0.12 -0.07 -0.02 12 8 0.01 -0.02 -0.01 0.02 -0.03 -0.01 0.05 -0.10 -0.03 13 1 0.01 -0.05 -0.02 0.02 -0.11 -0.03 0.08 -0.32 -0.14 14 1 0.11 0.07 0.02 0.37 0.17 0.09 0.02 0.33 -0.03 15 1 0.07 -0.30 0.02 0.32 0.05 0.07 -0.21 0.32 -0.07 16 1 -0.20 -0.11 -0.04 0.14 0.07 0.09 -0.12 -0.09 -0.01 17 1 -0.13 0.05 -0.04 0.24 0.14 0.00 -0.18 -0.12 0.02 18 1 0.21 0.42 -0.15 -0.18 -0.29 0.18 0.00 0.06 -0.03 19 20 21 A A A Frequencies -- 1091.2217 1142.4634 1176.7602 Red. masses -- 1.7000 2.0184 1.9265 Frc consts -- 1.1927 1.5522 1.5718 IR Inten -- 69.2327 6.4805 12.7668 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.01 -0.02 -0.05 0.02 0.03 -0.04 0.09 2 6 0.02 0.10 0.05 0.04 0.15 0.06 -0.01 0.11 -0.11 3 6 0.00 -0.04 -0.05 -0.04 -0.06 -0.08 0.00 -0.04 0.01 4 1 0.08 -0.05 0.05 0.18 -0.12 0.08 0.06 -0.11 -0.08 5 1 -0.03 0.08 0.07 -0.11 0.25 0.12 0.03 0.00 -0.07 6 1 0.15 -0.16 -0.02 0.27 -0.22 -0.04 0.01 0.05 -0.01 7 6 -0.14 0.03 0.04 0.07 -0.12 -0.11 -0.01 -0.11 0.14 8 6 0.09 -0.04 -0.05 -0.06 0.06 0.04 -0.01 0.03 -0.11 9 1 0.13 0.35 0.02 -0.05 -0.21 -0.08 -0.14 -0.10 0.17 10 1 0.01 0.28 -0.03 0.00 -0.24 0.02 0.33 0.30 -0.05 11 1 -0.29 -0.22 0.09 0.25 0.23 -0.12 0.09 -0.04 0.15 12 8 0.01 -0.06 -0.05 -0.04 0.04 0.05 0.02 0.03 0.00 13 1 -0.05 0.51 0.27 -0.04 0.21 0.11 0.05 -0.33 -0.16 14 1 -0.05 0.00 0.05 0.24 -0.37 -0.10 -0.19 0.00 0.12 15 1 0.30 0.14 0.09 0.12 0.30 0.06 -0.17 0.31 -0.13 16 1 -0.13 -0.13 0.07 -0.11 -0.11 0.05 -0.14 -0.06 -0.13 17 1 -0.03 0.05 0.01 -0.07 -0.03 0.01 -0.30 -0.23 0.03 18 1 -0.01 0.08 0.04 -0.02 0.00 0.04 0.15 0.18 -0.14 22 23 24 A A A Frequencies -- 1191.0448 1268.1249 1336.8578 Red. masses -- 1.7158 1.3344 1.3691 Frc consts -- 1.4341 1.2644 1.4417 IR Inten -- 3.3952 26.7795 9.5837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.05 0.06 0.02 0.00 0.04 0.03 -0.02 0.03 2 6 0.17 -0.02 -0.07 -0.06 -0.00 -0.12 -0.12 0.05 -0.02 3 6 -0.10 -0.03 0.08 0.03 0.00 0.05 0.02 -0.00 0.04 4 1 0.20 -0.28 -0.12 -0.07 -0.01 -0.12 -0.03 -0.05 -0.12 5 1 -0.02 0.29 -0.08 0.08 -0.09 -0.10 0.07 -0.11 -0.08 6 1 0.02 0.36 0.04 -0.13 0.12 0.02 -0.09 0.02 0.03 7 6 -0.01 0.01 -0.02 0.04 0.02 0.05 -0.05 -0.00 -0.07 8 6 -0.00 -0.00 -0.00 -0.02 -0.00 0.01 0.02 -0.01 0.03 9 1 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.06 0.04 -0.08 10 1 -0.00 0.01 -0.00 0.01 -0.06 0.01 -0.04 0.03 0.02 11 1 -0.01 -0.00 -0.01 0.05 0.02 0.01 -0.05 0.03 -0.11 12 8 -0.01 -0.01 -0.01 -0.03 -0.02 -0.01 0.02 0.02 0.03 13 1 -0.02 0.12 0.06 -0.08 0.51 0.26 0.06 -0.37 -0.17 14 1 -0.18 0.00 -0.05 0.67 -0.15 0.10 0.14 -0.10 -0.06 15 1 0.40 -0.09 -0.04 -0.03 -0.08 -0.12 0.78 -0.19 0.10 16 1 0.24 0.25 -0.12 -0.05 0.01 -0.10 -0.04 -0.01 -0.08 17 1 -0.02 -0.35 0.06 -0.10 -0.07 0.01 -0.11 0.03 0.00 18 1 -0.04 -0.29 -0.07 0.08 0.06 -0.08 0.05 0.12 -0.02 25 26 27 A A A Frequencies -- 1346.3191 1367.9075 1401.2482 Red. masses -- 1.3081 1.2520 1.2446 Frc consts -- 1.3970 1.3802 1.4399 IR Inten -- 4.7015 4.5573 2.5754 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 0.06 0.01 -0.00 -0.02 -0.06 -0.09 0.02 2 6 -0.02 -0.13 -0.01 0.00 0.07 -0.00 0.01 0.03 -0.00 3 6 0.01 0.02 -0.04 -0.01 -0.00 0.02 0.04 -0.08 -0.02 4 1 -0.05 0.10 0.06 0.05 -0.07 -0.04 -0.25 0.18 0.14 5 1 -0.05 0.02 0.10 0.02 -0.03 -0.05 -0.03 0.33 0.13 6 1 -0.01 -0.10 -0.03 0.03 0.00 0.02 -0.15 0.33 -0.06 7 6 -0.03 -0.02 -0.02 -0.01 -0.11 -0.00 -0.01 -0.02 0.00 8 6 0.01 0.00 0.04 -0.02 0.01 0.05 0.01 0.02 0.00 9 1 0.07 0.04 -0.08 0.08 0.07 -0.14 -0.01 -0.08 0.01 10 1 -0.05 -0.04 0.02 0.03 -0.05 0.04 -0.03 -0.04 -0.01 11 1 -0.02 0.03 -0.07 0.11 0.11 -0.09 -0.05 -0.01 0.01 12 8 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 0.00 -0.00 13 1 0.00 -0.02 -0.01 -0.01 0.08 0.04 0.00 -0.01 -0.00 14 1 0.18 0.34 0.02 0.08 0.88 0.05 0.04 0.09 0.01 15 1 0.20 0.81 0.00 -0.02 -0.28 0.00 -0.03 -0.08 -0.01 16 1 0.06 0.10 -0.11 -0.07 -0.06 0.04 0.36 0.19 -0.15 17 1 -0.02 -0.11 0.05 -0.02 0.00 -0.02 0.22 0.36 0.06 18 1 0.10 0.03 -0.14 -0.03 -0.04 0.05 0.09 0.39 -0.17 28 29 30 A A A Frequencies -- 1409.4047 1409.8526 1426.7358 Red. masses -- 1.3446 1.3406 1.2744 Frc consts -- 1.5736 1.5700 1.5284 IR Inten -- 3.4675 16.6996 7.1585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.00 0.00 0.00 0.00 0.04 0.06 -0.02 2 6 0.08 0.01 -0.01 -0.04 -0.02 0.01 0.04 0.01 0.00 3 6 -0.05 0.05 0.01 0.02 -0.02 -0.01 0.03 -0.08 -0.03 4 1 0.20 -0.13 -0.03 -0.08 0.08 0.06 -0.23 0.20 0.20 5 1 0.03 -0.20 -0.16 -0.03 0.07 0.10 -0.04 0.32 0.15 6 1 0.24 -0.16 0.04 -0.11 0.10 -0.03 -0.12 0.35 -0.07 7 6 -0.10 0.01 -0.01 0.08 0.03 0.01 -0.09 0.00 -0.01 8 6 -0.01 -0.06 0.03 -0.10 -0.10 0.02 0.02 -0.02 0.02 9 1 0.08 0.23 -0.05 0.11 0.41 -0.21 0.03 0.02 -0.01 10 1 0.01 0.31 0.05 0.38 0.38 0.09 -0.09 0.19 0.03 11 1 0.14 0.12 -0.24 0.44 0.20 -0.19 -0.03 0.06 -0.20 12 8 0.01 0.02 0.02 -0.01 -0.01 -0.01 0.01 0.01 0.02 13 1 0.03 -0.24 -0.11 -0.02 0.13 0.07 0.03 -0.20 -0.09 14 1 0.44 -0.13 0.04 -0.28 -0.07 -0.04 0.33 -0.06 0.02 15 1 -0.30 -0.03 -0.05 0.12 0.04 0.03 -0.16 -0.03 -0.02 16 1 0.18 0.09 -0.02 0.01 0.01 -0.02 -0.25 -0.15 0.15 17 1 0.19 0.13 0.04 -0.02 0.02 -0.00 -0.14 -0.26 -0.05 18 1 0.04 0.15 -0.12 -0.00 0.01 0.01 -0.08 -0.27 0.14 31 32 33 A A A Frequencies -- 1489.5646 1489.9981 1495.8752 Red. masses -- 1.0519 1.0446 1.0584 Frc consts -- 1.3751 1.3664 1.3954 IR Inten -- 4.7167 3.3648 3.5851 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 -0.01 0.01 0.03 0.01 0.00 0.01 2 6 0.01 0.02 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 3 6 0.03 0.01 0.00 -0.00 0.00 -0.03 -0.02 -0.01 -0.02 4 1 0.03 -0.11 -0.26 0.22 -0.03 0.25 0.10 0.06 0.30 5 1 -0.08 0.09 0.26 -0.10 -0.23 0.21 -0.00 -0.16 -0.04 6 1 -0.36 -0.19 -0.01 -0.09 0.20 -0.04 0.18 0.24 -0.02 7 6 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.04 0.02 -0.00 8 6 -0.01 0.01 0.01 0.01 -0.01 -0.03 -0.03 0.02 0.01 9 1 0.08 -0.02 -0.22 -0.10 0.25 0.37 0.17 0.10 -0.41 10 1 0.23 -0.09 0.01 -0.30 -0.07 -0.05 0.47 -0.34 0.01 11 1 -0.10 -0.05 0.07 0.30 0.03 0.16 -0.11 -0.15 0.31 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 13 1 0.01 -0.05 -0.02 -0.00 -0.02 -0.00 0.01 -0.08 -0.04 14 1 0.03 -0.04 0.01 0.01 0.03 -0.01 0.09 -0.06 0.01 15 1 -0.03 -0.06 0.00 0.05 -0.06 0.01 -0.03 -0.02 -0.00 16 1 -0.15 -0.12 0.25 -0.24 -0.05 -0.19 -0.09 0.01 -0.18 17 1 0.45 -0.22 0.08 0.20 0.11 0.05 -0.05 0.13 -0.00 18 1 0.17 -0.02 -0.37 0.13 -0.23 -0.28 0.00 -0.14 -0.01 34 35 36 A A A Frequencies -- 1500.0532 1507.2850 1518.7461 Red. masses -- 1.0566 1.0517 1.0624 Frc consts -- 1.4009 1.4077 1.4438 IR Inten -- 12.7558 3.7375 8.4343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 0.02 -0.02 0.01 -0.01 0.00 -0.02 2 6 0.02 -0.00 -0.01 0.03 0.00 -0.01 -0.04 0.00 -0.03 3 6 0.01 0.00 -0.00 0.02 0.03 -0.02 -0.02 0.00 -0.03 4 1 0.04 -0.05 -0.07 0.31 -0.18 -0.04 0.28 0.01 0.40 5 1 -0.06 0.03 0.16 -0.19 -0.16 0.46 -0.06 -0.36 0.10 6 1 -0.19 -0.03 -0.02 -0.43 -0.04 -0.04 0.09 0.31 -0.04 7 6 -0.04 -0.00 -0.02 -0.01 0.00 0.01 0.03 -0.00 0.01 8 6 -0.01 -0.00 -0.03 0.01 0.00 0.02 0.01 0.00 0.01 9 1 0.01 0.37 0.13 0.02 -0.17 -0.10 -0.01 -0.19 -0.05 10 1 -0.01 -0.30 -0.04 0.03 0.11 0.02 -0.01 0.12 0.02 11 1 0.29 -0.06 0.38 -0.17 0.01 -0.17 -0.15 0.02 -0.17 12 8 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.01 -0.08 -0.03 -0.00 0.01 0.00 -0.01 0.06 0.03 14 1 0.13 0.00 -0.01 0.03 -0.01 0.01 -0.05 0.01 0.01 15 1 0.00 0.02 -0.02 -0.06 -0.03 -0.02 0.09 -0.01 -0.01 16 1 0.28 0.05 0.28 0.07 0.09 -0.26 0.16 -0.04 0.41 17 1 -0.19 -0.20 -0.05 -0.29 0.23 -0.04 0.11 -0.32 0.00 18 1 -0.13 0.28 0.28 -0.11 -0.06 0.21 0.01 0.30 -0.00 37 38 39 A A A Frequencies -- 2947.8221 3001.5120 3015.3545 Red. masses -- 1.0820 1.0815 1.0406 Frc consts -- 5.5397 5.7407 5.5747 IR Inten -- 37.7160 10.5465 20.1363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.03 0.02 -0.03 2 6 -0.00 0.00 0.01 0.01 -0.00 -0.08 0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.02 0.02 0.02 4 1 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.14 -0.20 0.10 5 1 0.01 0.00 0.01 0.01 -0.00 0.01 0.28 0.00 0.12 6 1 -0.00 0.00 -0.02 0.01 -0.02 -0.21 0.04 -0.04 -0.51 7 6 0.01 0.01 -0.08 0.00 0.00 -0.01 0.00 0.00 -0.00 8 6 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 -0.04 0.01 -0.02 0.03 -0.01 0.02 0.02 -0.01 0.01 10 1 0.00 0.00 -0.05 0.00 0.00 -0.07 0.00 0.00 -0.02 11 1 0.02 -0.03 -0.01 -0.00 0.01 0.01 -0.01 0.03 0.01 12 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.10 -0.04 0.97 -0.01 -0.01 0.13 -0.00 0.00 0.01 15 1 0.02 -0.00 -0.15 -0.12 0.02 0.92 -0.01 0.00 0.04 16 1 -0.00 0.01 0.00 -0.01 0.02 0.01 0.11 -0.21 -0.07 17 1 0.00 -0.00 -0.02 0.04 -0.00 -0.24 -0.09 0.00 0.59 18 1 0.01 -0.00 0.01 0.02 0.00 0.01 -0.34 0.03 -0.19 40 41 42 A A A Frequencies -- 3019.6825 3022.0649 3070.0590 Red. masses -- 1.0388 1.0413 1.0983 Frc consts -- 5.5808 5.6034 6.0992 IR Inten -- 45.5962 29.5283 9.7535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.02 0.01 -0.02 -0.04 -0.00 -0.07 2 6 -0.00 0.00 0.01 0.00 -0.00 -0.02 0.00 0.00 -0.01 3 6 -0.01 0.01 0.01 0.02 -0.02 -0.02 0.02 -0.01 0.04 4 1 -0.08 -0.12 0.05 0.15 0.23 -0.11 0.08 0.11 -0.04 5 1 0.13 0.00 0.05 -0.31 0.00 -0.13 -0.33 0.00 -0.13 6 1 0.01 -0.02 -0.18 -0.04 0.04 0.52 0.03 -0.02 -0.27 7 6 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 8 6 -0.04 -0.02 0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 9 1 0.59 -0.13 0.25 0.26 -0.05 0.11 -0.01 0.00 -0.00 10 1 0.03 0.04 -0.49 0.01 0.02 -0.25 0.00 0.00 -0.01 11 1 -0.13 0.34 0.14 -0.05 0.13 0.06 0.00 -0.00 -0.00 12 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 -0.00 -0.00 -0.02 -0.00 -0.00 0.07 0.00 0.00 0.01 15 1 0.02 -0.00 -0.16 -0.02 0.00 0.19 -0.01 -0.00 0.06 16 1 -0.05 0.09 0.03 0.09 -0.17 -0.05 -0.06 0.10 0.01 17 1 0.03 0.00 -0.20 -0.06 -0.00 0.42 -0.09 -0.00 0.49 18 1 0.14 -0.01 0.08 -0.27 0.02 -0.15 0.63 -0.05 0.32 43 44 45 A A A Frequencies -- 3075.2275 3078.8842 3092.2510 Red. masses -- 1.0992 1.0972 1.1012 Frc consts -- 6.1248 6.1278 6.2041 IR Inten -- 11.2607 86.6816 35.8051 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.02 -0.00 -0.03 0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.00 3 6 0.00 -0.01 0.03 -0.04 0.01 -0.06 -0.06 -0.05 0.02 4 1 0.10 0.15 -0.06 -0.11 -0.16 0.06 0.38 0.61 -0.27 5 1 -0.14 -0.00 -0.05 0.59 -0.01 0.23 0.39 -0.02 0.18 6 1 0.02 -0.02 -0.19 -0.05 0.05 0.47 -0.00 -0.02 -0.16 7 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 6 -0.05 0.04 -0.05 -0.02 0.01 -0.02 -0.01 0.02 0.04 9 1 0.59 -0.11 0.24 0.18 -0.04 0.07 -0.05 0.02 -0.01 10 1 -0.06 -0.04 0.56 -0.02 -0.01 0.20 0.02 0.03 -0.32 11 1 0.11 -0.32 -0.15 0.04 -0.10 -0.05 0.09 -0.25 -0.10 12 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 13 1 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 1 -0.00 -0.00 0.04 -0.00 -0.00 0.04 0.00 0.00 -0.04 15 1 0.01 -0.00 -0.04 -0.02 0.00 0.16 0.01 -0.00 -0.05 16 1 0.00 -0.01 0.00 -0.03 0.05 0.01 -0.01 0.02 0.01 17 1 0.01 0.00 -0.07 -0.05 -0.00 0.25 0.00 0.00 -0.00 18 1 -0.10 0.01 -0.05 0.31 -0.02 0.16 0.01 0.00 0.00 46 47 48 A A A Frequencies -- 3103.3718 3117.2426 3830.8024 Red. masses -- 1.0998 1.0976 1.0664 Frc consts -- 6.2409 6.2841 9.2207 IR Inten -- 25.1447 15.7613 20.9606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.06 -0.07 -0.02 0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 -0.03 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 1 0.19 0.30 -0.13 -0.00 -0.01 0.00 0.00 0.00 -0.00 5 1 0.16 -0.01 0.07 -0.01 0.00 -0.01 0.00 0.00 0.00 6 1 -0.00 -0.01 -0.06 0.00 0.00 0.00 -0.00 0.00 0.00 7 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 6 0.03 -0.05 -0.06 0.00 -0.00 -0.00 0.00 -0.00 0.00 9 1 -0.06 0.00 -0.04 -0.01 0.00 -0.00 -0.00 0.00 -0.00 10 1 -0.03 -0.05 0.46 -0.00 -0.00 0.00 -0.00 0.00 0.00 11 1 -0.25 0.67 0.28 -0.00 0.01 0.00 -0.00 -0.00 0.00 12 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 -0.02 13 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.92 -0.11 0.37 14 1 -0.01 -0.00 0.05 -0.00 -0.00 0.00 0.00 -0.00 -0.00 15 1 0.00 0.00 -0.00 -0.01 0.00 0.03 0.00 -0.00 0.00 16 1 0.00 -0.00 -0.00 -0.41 0.81 0.24 0.00 0.00 -0.00 17 1 -0.00 0.00 -0.00 -0.02 -0.01 0.18 -0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.24 0.01 -0.14 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 88.08882 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.847630 607.804458 938.795259 X 0.997914 0.064537 0.001536 Y -0.064522 0.997883 -0.008183 Z -0.002061 0.008067 0.999965 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20980 0.14250 0.09226 Rotational constants (GHZ): 4.37145 2.96928 1.92240 Zero-point vibrational energy 430052.0 (Joules/Mol) 102.78490 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.43 297.73 321.69 333.48 371.32 (Kelvin) 400.35 516.81 527.06 592.99 659.00 753.90 1126.47 1271.81 1343.51 1351.65 1389.86 1429.95 1523.51 1570.02 1643.75 1693.10 1713.65 1824.55 1923.44 1937.05 1968.11 2016.08 2027.82 2028.46 2052.75 2143.15 2143.77 2152.23 2158.24 2168.65 2185.14 4241.26 4318.51 4338.42 4344.65 4348.08 4417.13 4424.57 4429.83 4449.06 4465.06 4485.02 5511.67 Zero-point correction= 0.163798 (Hartree/Particle) Thermal correction to Energy= 0.171900 Thermal correction to Enthalpy= 0.172844 Thermal correction to Gibbs Free Energy= 0.132381 Sum of electronic and zero-point Energies= -272.913506 Sum of electronic and thermal Energies= -272.905404 Sum of electronic and thermal Enthalpies= -272.904460 Sum of electronic and thermal Free Energies= -272.944923 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.869 29.483 85.162 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.340 Rotational 0.889 2.981 26.957 Vibrational 106.091 23.521 18.865 Vibration 1 0.599 1.964 3.937 Vibration 2 0.641 1.830 2.071 Vibration 3 0.649 1.805 1.930 Vibration 4 0.653 1.792 1.865 Vibration 5 0.667 1.749 1.675 Vibration 6 0.679 1.714 1.544 Vibration 7 0.734 1.556 1.126 Vibration 8 0.739 1.542 1.095 Vibration 9 0.776 1.444 0.919 Vibration 10 0.816 1.343 0.772 Vibration 11 0.879 1.197 0.601 Q Log10(Q) Ln(Q) Total Bot 0.128589D-60 -60.890796 -140.206239 Total V=0 0.282530D+15 14.451064 33.274805 Vib (Bot) 0.227751D-73 -73.642539 -169.568213 Vib (Bot) 1 0.263619D+01 0.420976 0.969334 Vib (Bot) 2 0.960972D+00 -0.017289 -0.039810 Vib (Bot) 3 0.883363D+00 -0.053861 -0.124020 Vib (Bot) 4 0.849112D+00 -0.071035 -0.163564 Vib (Bot) 5 0.753304D+00 -0.123030 -0.283287 Vib (Bot) 6 0.691578D+00 -0.160159 -0.368779 Vib (Bot) 7 0.510544D+00 -0.291967 -0.672278 Vib (Bot) 8 0.498229D+00 -0.302571 -0.696695 Vib (Bot) 9 0.428573D+00 -0.367976 -0.847295 Vib (Bot) 10 0.371955D+00 -0.429509 -0.988982 Vib (Bot) 11 0.306919D+00 -0.512976 -1.181171 Vib (V=0) 0.500404D+02 1.699321 3.912832 Vib (V=0) 1 0.318319D+01 0.502862 1.157882 Vib (V=0) 2 0.158327D+01 0.199554 0.459491 Vib (V=0) 3 0.151505D+01 0.180427 0.415449 Vib (V=0) 4 0.148539D+01 0.171840 0.395677 Vib (V=0) 5 0.140414D+01 0.147410 0.339424 Vib (V=0) 6 0.135339D+01 0.131424 0.302615 Vib (V=0) 7 0.121460D+01 0.084434 0.194416 Vib (V=0) 8 0.120586D+01 0.081295 0.187190 Vib (V=0) 9 0.115854D+01 0.063911 0.147160 Vib (V=0) 10 0.112318D+01 0.050449 0.116162 Vib (V=0) 11 0.108669D+01 0.036104 0.083132 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.324964D+08 7.511835 17.296639 Rotational 0.173743D+06 5.239908 12.065334 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000201 0.000000864 -0.000013130 2 6 -0.000014477 0.000001880 0.000014118 3 6 -0.000003752 0.000006011 -0.000000761 4 1 0.000000247 0.000002296 0.000003837 5 1 -0.000002302 0.000001463 0.000002082 6 1 0.000001368 0.000001787 0.000001627 7 6 0.000030491 0.000010645 0.000002563 8 6 -0.000003152 -0.000006293 0.000000703 9 1 0.000001267 -0.000002212 -0.000002468 10 1 -0.000001321 -0.000001338 0.000000646 11 1 0.000001501 -0.000001329 0.000000429 12 8 -0.000011458 -0.000014605 -0.000012145 13 1 0.000008312 0.000000372 0.000000994 14 1 -0.000002672 -0.000002930 -0.000003828 15 1 -0.000001510 -0.000001962 -0.000002194 16 1 -0.000000887 0.000002127 -0.000000196 17 1 -0.000003079 0.000001282 0.000000370 18 1 0.000001221 0.000001943 0.000007352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030491 RMS 0.000006771 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029935 RMS 0.000004902 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 --- 0.00179 0.00215 0.00253 0.00280 0.00378 Eigenvalues --- 0.03438 0.03872 0.04209 0.04338 0.04461 Eigenvalues --- 0.04501 0.04574 0.04606 0.04710 0.04865 Eigenvalues --- 0.05678 0.06992 0.11822 0.11988 0.12152 Eigenvalues --- 0.12256 0.13130 0.13709 0.14127 0.14543 Eigenvalues --- 0.14945 0.15651 0.17721 0.18524 0.20116 Eigenvalues --- 0.21304 0.27494 0.27856 0.28440 0.29936 Eigenvalues --- 0.30261 0.32435 0.32652 0.32818 0.32864 Eigenvalues --- 0.33215 0.33398 0.33549 0.34134 0.34389 Eigenvalues --- 0.34586 0.35373 0.52811 Angle between quadratic step and forces= 77.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023431 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89783 0.00001 0.00000 0.00004 0.00004 2.89786 R2 2.05819 0.00000 0.00000 -0.00000 -0.00000 2.05819 R3 2.06943 -0.00000 0.00000 -0.00000 -0.00000 2.06942 R4 2.06524 -0.00000 0.00000 -0.00001 -0.00001 2.06523 R5 2.89811 -0.00000 0.00000 -0.00000 -0.00000 2.89810 R6 2.90173 -0.00003 0.00000 -0.00010 -0.00010 2.90163 R7 2.07306 0.00000 0.00000 0.00000 0.00000 2.07307 R8 2.06205 0.00000 0.00000 0.00001 0.00001 2.06205 R9 2.06414 -0.00000 0.00000 -0.00001 -0.00001 2.06413 R10 2.06907 0.00000 0.00000 0.00000 0.00000 2.06908 R11 2.88400 -0.00000 0.00000 -0.00000 -0.00000 2.88400 R12 2.71470 0.00001 0.00000 0.00007 0.00007 2.71477 R13 2.08054 -0.00000 0.00000 -0.00001 -0.00001 2.08053 R14 2.06784 -0.00000 0.00000 -0.00001 -0.00001 2.06783 R15 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R16 2.06214 0.00000 0.00000 0.00000 0.00000 2.06215 R17 1.81978 -0.00000 0.00000 -0.00000 -0.00000 1.81978 A1 1.94371 0.00000 0.00000 -0.00001 -0.00001 1.94371 A2 1.93271 0.00000 0.00000 0.00001 0.00001 1.93272 A3 1.92936 -0.00001 0.00000 -0.00006 -0.00006 1.92930 A4 1.88548 -0.00000 0.00000 -0.00002 -0.00002 1.88545 A5 1.89291 0.00000 0.00000 0.00005 0.00005 1.89295 A6 1.87763 0.00000 0.00000 0.00004 0.00004 1.87767 A7 1.92790 0.00001 0.00000 0.00001 0.00001 1.92791 A8 1.93778 -0.00000 0.00000 -0.00001 -0.00001 1.93778 A9 1.88796 -0.00000 0.00000 -0.00002 -0.00002 1.88794 A10 1.95508 -0.00001 0.00000 -0.00007 -0.00007 1.95501 A11 1.89394 0.00000 0.00000 0.00003 0.00003 1.89398 A12 1.85813 0.00000 0.00000 0.00005 0.00005 1.85818 A13 1.96480 0.00000 0.00000 0.00000 0.00000 1.96480 A14 1.92342 -0.00000 0.00000 0.00000 0.00000 1.92342 A15 1.93911 0.00000 0.00000 0.00000 0.00000 1.93912 A16 1.87514 0.00000 0.00000 -0.00001 -0.00001 1.87513 A17 1.88429 -0.00000 0.00000 -0.00002 -0.00002 1.88427 A18 1.87356 0.00000 0.00000 0.00001 0.00001 1.87357 A19 1.99381 -0.00001 0.00000 -0.00002 -0.00002 1.99379 A20 1.85974 -0.00001 0.00000 -0.00004 -0.00004 1.85970 A21 1.88444 0.00000 0.00000 0.00002 0.00002 1.88446 A22 1.92140 0.00001 0.00000 -0.00003 -0.00003 1.92137 A23 1.90194 0.00000 0.00000 0.00008 0.00008 1.90203 A24 1.90023 -0.00000 0.00000 -0.00002 -0.00002 1.90021 A25 1.92554 -0.00000 0.00000 0.00000 0.00000 1.92554 A26 1.93058 0.00000 0.00000 -0.00002 -0.00002 1.93056 A27 1.95108 -0.00000 0.00000 0.00001 0.00001 1.95108 A28 1.88544 0.00000 0.00000 0.00001 0.00001 1.88544 A29 1.87053 0.00000 0.00000 0.00001 0.00001 1.87054 A30 1.89847 -0.00000 0.00000 -0.00000 -0.00000 1.89847 A31 1.89588 -0.00001 0.00000 -0.00009 -0.00009 1.89580 D1 3.12313 0.00000 0.00000 -0.00025 -0.00025 3.12288 D2 -0.98019 -0.00000 0.00000 -0.00033 -0.00033 -0.98052 D3 1.05260 -0.00000 0.00000 -0.00028 -0.00028 1.05232 D4 -1.06162 0.00000 0.00000 -0.00028 -0.00028 -1.06190 D5 1.11824 -0.00000 0.00000 -0.00036 -0.00036 1.11789 D6 -3.13215 -0.00000 0.00000 -0.00031 -0.00031 -3.13247 D7 1.01758 0.00000 0.00000 -0.00027 -0.00027 1.01731 D8 -3.08575 -0.00000 0.00000 -0.00034 -0.00034 -3.08609 D9 -1.05296 -0.00000 0.00000 -0.00030 -0.00030 -1.05326 D10 -3.00658 -0.00000 0.00000 -0.00024 -0.00024 -3.00683 D11 -0.91357 -0.00000 0.00000 -0.00024 -0.00024 -0.91382 D12 1.16080 -0.00000 0.00000 -0.00023 -0.00023 1.16058 D13 1.10662 0.00000 0.00000 -0.00020 -0.00020 1.10642 D14 -3.08355 -0.00000 0.00000 -0.00020 -0.00020 -3.08375 D15 -1.00918 0.00000 0.00000 -0.00018 -0.00018 -1.00936 D16 -0.93970 0.00000 0.00000 -0.00024 -0.00024 -0.93994 D17 1.15331 -0.00000 0.00000 -0.00024 -0.00024 1.15307 D18 -3.05550 0.00000 0.00000 -0.00022 -0.00022 -3.05572 D19 3.12148 -0.00000 0.00000 -0.00023 -0.00023 3.12125 D20 0.99587 -0.00000 0.00000 -0.00015 -0.00015 0.99572 D21 -1.04306 -0.00000 0.00000 -0.00012 -0.00012 -1.04317 D22 -0.99724 0.00000 0.00000 -0.00026 -0.00026 -0.99750 D23 -3.12285 0.00000 0.00000 -0.00018 -0.00018 -3.12303 D24 1.12141 0.00000 0.00000 -0.00015 -0.00015 1.12126 D25 1.07043 -0.00000 0.00000 -0.00023 -0.00023 1.07020 D26 -1.05518 -0.00000 0.00000 -0.00015 -0.00015 -1.05533 D27 -3.09410 0.00000 0.00000 -0.00012 -0.00012 -3.09422 D28 -3.05746 0.00000 0.00000 -0.00012 -0.00012 -3.05758 D29 -0.97236 0.00000 0.00000 -0.00012 -0.00012 -0.97248 D30 1.14609 0.00000 0.00000 -0.00013 -0.00013 1.14595 D31 -0.96610 -0.00000 0.00000 -0.00021 -0.00021 -0.96631 D32 1.11900 -0.00000 0.00000 -0.00021 -0.00021 1.11879 D33 -3.04574 -0.00000 0.00000 -0.00022 -0.00022 -3.04596 D34 1.11676 0.00000 0.00000 -0.00019 -0.00019 1.11657 D35 -3.08132 0.00000 0.00000 -0.00020 -0.00020 -3.08152 D36 -0.96288 0.00000 0.00000 -0.00021 -0.00021 -0.96309 D37 3.11571 -0.00000 0.00000 0.00031 0.00031 3.11602 D38 0.94482 0.00001 0.00000 0.00038 0.00038 0.94520 D39 -1.13909 -0.00000 0.00000 0.00030 0.00030 -1.13878 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000801 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-7.616263D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5335 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0951 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5336 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5355 -DE/DX = 0.0 ! ! R7 R(2,15) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0912 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0923 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0949 -DE/DX = 0.0 ! ! R11 R(7,8) 1.5261 -DE/DX = 0.0 ! ! R12 R(7,12) 1.4366 -DE/DX = 0.0 ! ! R13 R(7,14) 1.101 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0943 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0929 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0912 -DE/DX = 0.0 ! ! R17 R(12,13) 0.963 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.3666 -DE/DX = 0.0 ! ! A2 A(2,1,17) 110.7364 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.5441 -DE/DX = 0.0 ! ! A4 A(16,1,17) 108.0298 -DE/DX = 0.0 ! ! A5 A(16,1,18) 108.4556 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.5801 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.4605 -DE/DX = 0.0 ! ! A8 A(1,2,7) 111.0269 -DE/DX = 0.0 ! ! A9 A(1,2,15) 108.1721 -DE/DX = 0.0 ! ! A10 A(3,2,7) 112.0178 -DE/DX = 0.0 ! ! A11 A(3,2,15) 108.515 -DE/DX = 0.0 ! ! A12 A(7,2,15) 106.4632 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.5746 -DE/DX = 0.0 ! ! A14 A(2,3,5) 110.2036 -DE/DX = 0.0 ! ! A15 A(2,3,6) 111.1029 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.4376 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.9616 -DE/DX = 0.0 ! ! A18 A(5,3,6) 107.3468 -DE/DX = 0.0 ! ! A19 A(2,7,8) 114.237 -DE/DX = 0.0 ! ! A20 A(2,7,12) 106.5553 -DE/DX = 0.0 ! ! A21 A(2,7,14) 107.9702 -DE/DX = 0.0 ! ! A22 A(8,7,12) 110.088 -DE/DX = 0.0 ! ! A23 A(8,7,14) 108.9732 -DE/DX = 0.0 ! ! A24 A(12,7,14) 108.8749 -DE/DX = 0.0 ! ! A25 A(7,8,9) 110.3253 -DE/DX = 0.0 ! ! A26 A(7,8,10) 110.6141 -DE/DX = 0.0 ! ! A27 A(7,8,11) 111.7884 -DE/DX = 0.0 ! ! A28 A(9,8,10) 108.0276 -DE/DX = 0.0 ! ! A29 A(9,8,11) 107.1736 -DE/DX = 0.0 ! ! A30 A(10,8,11) 108.7745 -DE/DX = 0.0 ! ! A31 A(7,12,13) 108.6262 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 178.9424 -DE/DX = 0.0 ! ! D2 D(16,1,2,7) -56.1606 -DE/DX = 0.0 ! ! D3 D(16,1,2,15) 60.3096 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) -60.8263 -DE/DX = 0.0 ! ! D5 D(17,1,2,7) 64.0707 -DE/DX = 0.0 ! ! D6 D(17,1,2,15) -179.4591 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) 58.3028 -DE/DX = 0.0 ! ! D8 D(18,1,2,7) -176.8002 -DE/DX = 0.0 ! ! D9 D(18,1,2,15) -60.33 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -172.2646 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) -52.3438 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) 66.5091 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) 63.4047 -DE/DX = 0.0 ! ! D14 D(7,2,3,5) -176.6746 -DE/DX = 0.0 ! ! D15 D(7,2,3,6) -57.8217 -DE/DX = 0.0 ! ! D16 D(15,2,3,4) -53.8409 -DE/DX = 0.0 ! ! D17 D(15,2,3,5) 66.0798 -DE/DX = 0.0 ! ! D18 D(15,2,3,6) -175.0673 -DE/DX = 0.0 ! ! D19 D(1,2,7,8) 178.8474 -DE/DX = 0.0 ! ! D20 D(1,2,7,12) 57.0591 -DE/DX = 0.0 ! ! D21 D(1,2,7,14) -59.7627 -DE/DX = 0.0 ! ! D22 D(3,2,7,8) -57.1378 -DE/DX = 0.0 ! ! D23 D(3,2,7,12) -178.9261 -DE/DX = 0.0 ! ! D24 D(3,2,7,14) 64.2521 -DE/DX = 0.0 ! ! D25 D(15,2,7,8) 61.3311 -DE/DX = 0.0 ! ! D26 D(15,2,7,12) -60.4571 -DE/DX = 0.0 ! ! D27 D(15,2,7,14) -177.279 -DE/DX = 0.0 ! ! D28 D(2,7,8,9) -175.1796 -DE/DX = 0.0 ! ! D29 D(2,7,8,10) -55.7119 -DE/DX = 0.0 ! ! D30 D(2,7,8,11) 65.6659 -DE/DX = 0.0 ! ! D31 D(12,7,8,9) -55.3536 -DE/DX = 0.0 ! ! D32 D(12,7,8,10) 64.1141 -DE/DX = 0.0 ! ! D33 D(12,7,8,11) -174.5081 -DE/DX = 0.0 ! ! D34 D(14,7,8,9) 63.9857 -DE/DX = 0.0 ! ! D35 D(14,7,8,10) -176.5466 -DE/DX = 0.0 ! ! D36 D(14,7,8,11) -55.1688 -DE/DX = 0.0 ! ! D37 D(2,7,12,13) 178.5172 -DE/DX = 0.0 ! ! D38 D(8,7,12,13) 54.1344 -DE/DX = 0.0 ! ! D39 D(14,7,12,13) -65.2648 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.613548D+00 0.155948D+01 0.520187D+01 x 0.172367D+00 0.438113D+00 0.146139D+01 y 0.401384D+00 0.102022D+01 0.340307D+01 z 0.430838D+00 0.109508D+01 0.365280D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.678863D+02 0.100597D+02 0.111929D+02 aniso 0.124887D+02 0.185063D+01 0.205911D+01 xx 0.700997D+02 0.103877D+02 0.115579D+02 yx -0.398929D+01 -0.591151D+00 -0.657744D+00 yy 0.624213D+02 0.924988D+01 0.102919D+02 zx -0.100027D+01 -0.148224D+00 -0.164922D+00 zy 0.352203D+01 0.521912D+00 0.580705D+00 zz 0.711380D+02 0.105416D+02 0.117291D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.03041014 -0.07437603 -0.03075719 6 -0.85558482 -1.94978927 2.01846828 6 1.43856749 -2.87409741 3.52894343 1 0.96509558 -4.39904426 4.83370322 1 2.89502983 -3.58405235 2.25013820 1 2.27819050 -1.33358461 4.62571843 6 -2.89091463 -0.79109053 3.73161770 6 -3.85218372 -2.56349085 5.79365714 1 -5.40382048 -1.67862139 6.83547881 1 -4.55584004 -4.32226898 4.97086825 1 -2.37826889 -3.01466130 7.16349688 8 -4.93792177 -0.05109013 2.10934505 1 -6.26984329 0.64556098 3.13514310 1 -2.08868366 0.90983561 4.62152743 1 -1.73119999 -3.58159248 1.08674643 1 -1.63543998 0.57380789 -1.14425432 1 0.87397336 1.58382145 0.81482111 1 1.33874486 -0.94964039 -1.30533641 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.613548D+00 0.155948D+01 0.520187D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.613548D+00 0.155948D+01 0.520187D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.678863D+02 0.100597D+02 0.111929D+02 aniso 0.124887D+02 0.185063D+01 0.205911D+01 xx 0.716632D+02 0.106194D+02 0.118157D+02 yx -0.198110D+01 -0.293568D+00 -0.326639D+00 yy 0.632953D+02 0.937940D+01 0.104360D+02 zx -0.353550D+01 -0.523906D+00 -0.582924D+00 zy -0.419073D+01 -0.621002D+00 -0.690958D+00 zz 0.687004D+02 0.101804D+02 0.113272D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-311+G(2d,p)\C5H12O1\BESSELMAN\12-Ma y-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C5H12O 3-methyl-2-butanol\\0,1\C,-0.0156692044,-0.03837 27327,0.0188398952\C,-0.0202873989,-0.024711492,1.552237176\C,1.414801 3936,0.0009759004,2.0924447426\H,1.456967506,-0.1243534869,3.175591132 9\H,2.000243626,-0.8061806595,1.6465048521\H,1.9135433327,0.9429351551 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GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU Job cpu time: 0 days 0 hours 54 minutes 8.0 seconds. Elapsed time: 0 days 0 hours 4 minutes 31.3 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Wed May 12 16:53:18 2021.