Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556254/Gau-24767.inp" -scrdir="/scratch/webmo-13362/556254/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 24768. 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 23-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE Q ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=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; ------------------------- C6H10O hexa-2,4-dien-1-ol ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 O 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 H 6 B9 5 A8 4 D7 0 H 5 B10 6 A9 7 D8 0 H 4 B11 5 A10 6 D9 0 H 3 B12 4 A11 5 D10 0 H 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.50187 B2 1.33674 B3 1.48639 B4 1.33603 B5 1.49916 B6 1.42858 B7 0.96945 B8 1.10421 B9 1.10215 B10 1.08972 B11 1.09314 B12 1.09286 B13 1.09126 B14 1.0986 B15 1.09846 B16 1.09531 A1 125.00795 A2 124.78284 A3 124.72212 A4 124.23967 A5 108.47181 A6 107.54433 A7 109.35193 A8 109.92659 A9 115.51509 A10 118.44358 A11 116.52 A12 116.22907 A13 111.23779 A14 111.22944 A15 111.52734 D1 -179.56884 D2 -100.79995 D3 178.89651 D4 126.2633 D5 169.87034 D6 -113.47844 D7 4.02628 D8 -54.50917 D9 -1.77395 D10 79.75359 D11 179.8782 D12 120.62291 D13 -120.78667 D14 -0.08451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5019 estimate D2E/DX2 ! ! R2 R(1,15) 1.0986 estimate D2E/DX2 ! ! R3 R(1,16) 1.0985 estimate D2E/DX2 ! ! R4 R(1,17) 1.0953 estimate D2E/DX2 ! ! R5 R(2,3) 1.3367 estimate D2E/DX2 ! ! R6 R(2,14) 1.0913 estimate D2E/DX2 ! ! R7 R(3,4) 1.4864 estimate D2E/DX2 ! ! R8 R(3,13) 1.0929 estimate D2E/DX2 ! ! R9 R(4,5) 1.336 estimate D2E/DX2 ! ! R10 R(4,12) 1.0931 estimate D2E/DX2 ! ! R11 R(5,6) 1.4992 estimate D2E/DX2 ! ! R12 R(5,11) 1.0897 estimate D2E/DX2 ! ! R13 R(6,7) 1.4286 estimate D2E/DX2 ! ! R14 R(6,9) 1.1042 estimate D2E/DX2 ! ! R15 R(6,10) 1.1021 estimate D2E/DX2 ! ! R16 R(7,8) 0.9695 estimate D2E/DX2 ! ! A1 A(2,1,15) 111.2378 estimate D2E/DX2 ! ! A2 A(2,1,16) 111.2294 estimate D2E/DX2 ! ! A3 A(2,1,17) 111.5273 estimate D2E/DX2 ! ! A4 A(15,1,16) 106.5354 estimate D2E/DX2 ! ! A5 A(15,1,17) 108.0501 estimate D2E/DX2 ! ! A6 A(16,1,17) 108.0505 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.0079 estimate D2E/DX2 ! ! A8 A(1,2,14) 116.2291 estimate D2E/DX2 ! ! A9 A(3,2,14) 118.7629 estimate D2E/DX2 ! ! A10 A(2,3,4) 124.7828 estimate D2E/DX2 ! ! A11 A(2,3,13) 118.6949 estimate D2E/DX2 ! ! A12 A(4,3,13) 116.52 estimate D2E/DX2 ! ! A13 A(3,4,5) 124.7221 estimate D2E/DX2 ! ! A14 A(3,4,12) 116.8311 estimate D2E/DX2 ! ! A15 A(5,4,12) 118.4436 estimate D2E/DX2 ! ! A16 A(4,5,6) 124.2397 estimate D2E/DX2 ! ! A17 A(4,5,11) 120.2407 estimate D2E/DX2 ! ! A18 A(6,5,11) 115.5151 estimate D2E/DX2 ! ! A19 A(5,6,7) 108.4718 estimate D2E/DX2 ! ! A20 A(5,6,9) 109.3519 estimate D2E/DX2 ! ! A21 A(5,6,10) 109.9266 estimate D2E/DX2 ! ! A22 A(7,6,9) 110.2394 estimate D2E/DX2 ! ! A23 A(7,6,10) 111.5718 estimate D2E/DX2 ! ! A24 A(9,6,10) 107.2599 estimate D2E/DX2 ! ! A25 A(6,7,8) 107.5443 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 120.6229 estimate D2E/DX2 ! ! D2 D(15,1,2,14) -59.4989 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -120.7867 estimate D2E/DX2 ! ! D4 D(16,1,2,14) 59.0915 estimate D2E/DX2 ! ! D5 D(17,1,2,3) -0.0845 estimate D2E/DX2 ! ! D6 D(17,1,2,14) 179.7937 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -179.5688 estimate D2E/DX2 ! ! D8 D(1,2,3,13) -0.1335 estimate D2E/DX2 ! ! D9 D(14,2,3,4) 0.5558 estimate D2E/DX2 ! ! D10 D(14,2,3,13) 179.9912 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -100.7999 estimate D2E/DX2 ! ! D12 D(2,3,4,12) 79.8607 estimate D2E/DX2 ! ! D13 D(13,3,4,5) 79.7536 estimate D2E/DX2 ! ! D14 D(13,3,4,12) -99.5858 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 178.8965 estimate D2E/DX2 ! ! D16 D(3,4,5,11) -0.2966 estimate D2E/DX2 ! ! D17 D(12,4,5,6) -1.7739 estimate D2E/DX2 ! ! D18 D(12,4,5,11) 179.033 estimate D2E/DX2 ! ! D19 D(4,5,6,7) 126.2633 estimate D2E/DX2 ! ! D20 D(4,5,6,9) -113.4784 estimate D2E/DX2 ! ! D21 D(4,5,6,10) 4.0263 estimate D2E/DX2 ! ! D22 D(11,5,6,7) -54.5092 estimate D2E/DX2 ! ! D23 D(11,5,6,9) 65.7491 estimate D2E/DX2 ! ! D24 D(11,5,6,10) -176.7462 estimate D2E/DX2 ! ! D25 D(5,6,7,8) 169.8703 estimate D2E/DX2 ! ! D26 D(9,6,7,8) 50.1658 estimate D2E/DX2 ! ! D27 D(10,6,7,8) -68.9006 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= 78 maximum allowed number of steps= 102. Search for a saddle point of order 1. 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 1.501867 3 6 0 1.094890 0.000000 2.268744 4 6 0 1.089070 -0.009187 3.755098 5 6 0 1.287196 1.065630 4.523538 6 6 0 1.255575 1.048457 6.022268 7 8 0 2.472883 1.617498 6.507231 8 1 0 2.373730 1.749075 7.462579 9 1 0 0.391019 1.636807 6.376778 10 1 0 1.118762 0.016143 6.383290 11 1 0 1.474605 2.038181 4.069106 12 1 0 0.919565 -0.973168 4.241893 13 1 0 2.074649 -0.002233 1.784579 14 1 0 -0.978893 0.002081 1.984160 15 1 0 -0.521607 -0.881185 -0.397958 16 1 0 -0.524083 0.879623 -0.397756 17 1 0 1.018900 0.001503 -0.401917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501867 0.000000 3 C 2.519123 1.336743 0.000000 4 C 3.909849 2.502640 1.486395 0.000000 5 C 4.822327 3.452960 2.501329 1.336033 0.000000 6 C 6.240469 4.807261 3.900517 2.507268 1.499162 7 O 7.146713 5.812496 4.741301 3.483572 2.376015 8 H 8.023960 6.650108 5.627665 4.299680 3.207119 9 H 6.595099 5.157207 4.477780 3.173290 2.136322 10 H 6.480608 5.008011 4.114647 2.628481 2.142071 11 H 4.783959 3.594351 2.745846 2.106882 1.089718 12 H 4.448181 3.049656 2.207060 1.093143 2.090736 13 H 2.736585 2.093825 1.092863 2.203262 3.043405 14 H 2.212494 1.091257 2.093219 2.722649 3.565773 15 H 1.098604 2.158216 3.240501 4.539002 5.593119 16 H 1.098458 2.158001 3.241146 4.542955 5.247329 17 H 1.095306 2.159295 2.671742 4.157622 5.046232 6 7 8 9 10 6 C 0.000000 7 O 1.428578 0.000000 8 H 1.953364 0.969450 0.000000 9 H 1.104214 2.086037 2.263340 0.000000 10 H 1.102146 2.100796 2.396427 1.776570 0.000000 11 H 2.200539 2.667955 3.522451 2.580815 3.093656 12 H 2.714702 3.775726 4.460720 3.413072 2.367276 13 H 4.442167 5.008549 5.949472 5.158426 4.697042 14 H 4.732237 5.914600 6.656210 4.883040 4.873673 15 H 6.935503 7.930448 8.780050 7.284930 7.034296 16 H 6.664263 7.563405 8.422477 6.877866 7.030442 17 H 6.513240 7.243054 8.169447 7.001369 6.785958 11 12 13 14 15 11 H 0.000000 12 H 3.066945 0.000000 13 H 3.121283 2.883632 0.000000 14 H 3.809508 3.106865 3.060061 0.000000 15 H 5.697562 4.859388 3.503793 2.581425 0.000000 16 H 5.028903 5.200317 3.506232 2.578848 1.760810 17 H 4.934144 4.746033 2.428042 3.112000 1.775476 16 17 16 H 0.000000 17 H 1.775361 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.722530 -0.205217 0.232931 2 6 0 2.326145 0.342147 0.154792 3 6 0 1.297064 -0.264603 -0.444983 4 6 0 -0.081120 0.286047 -0.527219 5 6 0 -1.098356 -0.089128 0.253460 6 6 0 -2.478773 0.490594 0.176923 7 8 0 -3.411092 -0.579990 0.017338 8 1 0 -4.300782 -0.212130 0.131201 9 1 0 -2.693235 1.048711 1.105255 10 1 0 -2.539083 1.208210 -0.657413 11 1 0 -0.952147 -0.854226 1.015520 12 1 0 -0.264545 1.044502 -1.292767 13 1 0 1.464904 -1.233084 -0.922711 14 1 0 2.159829 1.309314 0.632044 15 1 0 4.444444 0.477668 -0.235515 16 1 0 4.042664 -0.330965 1.276152 17 1 0 3.801747 -1.177123 -0.265887 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7756848 0.7995347 0.7917324 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.1738846234 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.39D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -309.820241353 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0096 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13878 -10.23202 -10.18650 -10.18526 -10.18172 Alpha occ. eigenvalues -- -10.18146 -10.18061 -1.01006 -0.80456 -0.76580 Alpha occ. eigenvalues -- -0.70148 -0.64400 -0.56280 -0.54006 -0.50388 Alpha occ. eigenvalues -- -0.47218 -0.44044 -0.42181 -0.41400 -0.40740 Alpha occ. eigenvalues -- -0.37997 -0.36243 -0.34632 -0.32180 -0.26978 Alpha occ. eigenvalues -- -0.25336 -0.23830 Alpha virt. eigenvalues -- 0.00780 0.03075 0.08838 0.12021 0.13130 Alpha virt. eigenvalues -- 0.13394 0.14210 0.17382 0.17837 0.18254 Alpha virt. eigenvalues -- 0.18286 0.18803 0.21987 0.25085 0.29490 Alpha virt. eigenvalues -- 0.34873 0.38637 0.38812 0.50732 0.52019 Alpha virt. eigenvalues -- 0.53861 0.54887 0.56861 0.58282 0.58844 Alpha virt. eigenvalues -- 0.62617 0.63662 0.65542 0.67261 0.72176 Alpha virt. eigenvalues -- 0.73751 0.74783 0.76915 0.78025 0.79644 Alpha virt. eigenvalues -- 0.82036 0.84795 0.86624 0.88227 0.88545 Alpha virt. eigenvalues -- 0.89534 0.90634 0.91565 0.91962 0.95378 Alpha virt. eigenvalues -- 0.98820 0.99586 1.03025 1.05295 1.17485 Alpha virt. eigenvalues -- 1.19851 1.21012 1.26786 1.32706 1.38675 Alpha virt. eigenvalues -- 1.40496 1.43645 1.54186 1.59744 1.61373 Alpha virt. eigenvalues -- 1.65873 1.74332 1.76261 1.77901 1.81172 Alpha virt. eigenvalues -- 1.84825 1.89018 1.92089 1.94168 2.00434 Alpha virt. eigenvalues -- 2.04047 2.06793 2.09603 2.14983 2.18407 Alpha virt. eigenvalues -- 2.24600 2.25730 2.30786 2.32363 2.38357 Alpha virt. eigenvalues -- 2.39184 2.44379 2.46851 2.51603 2.54745 Alpha virt. eigenvalues -- 2.69759 2.78032 2.82505 2.87360 2.91201 Alpha virt. eigenvalues -- 3.02024 3.71402 4.12358 4.15595 4.26598 Alpha virt. eigenvalues -- 4.31605 4.40778 4.49358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.099674 0.366974 -0.025785 0.005227 0.000018 0.000002 2 C 0.366974 4.819717 0.690143 -0.031927 -0.003587 -0.000001 3 C -0.025785 0.690143 4.897802 0.375538 -0.032804 0.004690 4 C 0.005227 -0.031927 0.375538 4.921135 0.659982 -0.016584 5 C 0.000018 -0.003587 -0.032804 0.659982 4.869514 0.379407 6 C 0.000002 -0.000001 0.004690 -0.016584 0.379407 4.853860 7 O 0.000000 -0.000000 -0.000082 0.000278 -0.046076 0.229271 8 H -0.000000 0.000000 0.000006 -0.000089 0.006096 -0.018422 9 H -0.000000 0.000013 -0.000200 -0.000794 -0.033752 0.353129 10 H 0.000000 -0.000005 0.000210 -0.002359 -0.051317 0.360243 11 H -0.000032 0.000871 -0.005876 -0.048054 0.361680 -0.051319 12 H -0.000134 -0.002705 -0.048484 0.359208 -0.046432 -0.012252 13 H -0.011759 -0.045086 0.361828 -0.049068 -0.002811 -0.000112 14 H -0.056495 0.367079 -0.050331 -0.007037 0.000964 -0.000027 15 H 0.366988 -0.030331 -0.000787 -0.000220 -0.000003 0.000000 16 H 0.368074 -0.030661 -0.000711 -0.000064 0.000008 -0.000000 17 H 0.373656 -0.035880 -0.005720 0.000105 -0.000001 -0.000000 7 8 9 10 11 12 1 C 0.000000 -0.000000 -0.000000 0.000000 -0.000032 -0.000134 2 C -0.000000 0.000000 0.000013 -0.000005 0.000871 -0.002705 3 C -0.000082 0.000006 -0.000200 0.000210 -0.005876 -0.048484 4 C 0.000278 -0.000089 -0.000794 -0.002359 -0.048054 0.359208 5 C -0.046076 0.006096 -0.033752 -0.051317 0.361680 -0.046432 6 C 0.229271 -0.018422 0.353129 0.360243 -0.051319 -0.012252 7 O 8.279100 0.226098 -0.041017 -0.037805 0.003296 0.000065 8 H 0.226098 0.405187 -0.005875 -0.002201 -0.000187 -0.000015 9 H -0.041017 -0.005875 0.661475 -0.055981 -0.002986 0.000183 10 H -0.037805 -0.002201 -0.055981 0.650463 0.005810 0.008647 11 H 0.003296 -0.000187 -0.002986 0.005810 0.592287 0.006590 12 H 0.000065 -0.000015 0.000183 0.008647 0.006590 0.597211 13 H 0.000005 -0.000000 -0.000005 0.000011 0.000993 0.003488 14 H 0.000000 -0.000000 -0.000003 0.000004 0.000116 0.001026 15 H -0.000000 0.000000 0.000000 0.000000 0.000001 0.000026 16 H 0.000000 -0.000000 0.000000 -0.000000 -0.000002 -0.000005 17 H 0.000000 -0.000000 -0.000000 0.000000 0.000001 0.000003 13 14 15 16 17 1 C -0.011759 -0.056495 0.366988 0.368074 0.373656 2 C -0.045086 0.367079 -0.030331 -0.030661 -0.035880 3 C 0.361828 -0.050331 -0.000787 -0.000711 -0.005720 4 C -0.049068 -0.007037 -0.000220 -0.000064 0.000105 5 C -0.002811 0.000964 -0.000003 0.000008 -0.000001 6 C -0.000112 -0.000027 0.000000 -0.000000 -0.000000 7 O 0.000005 0.000000 -0.000000 0.000000 0.000000 8 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 9 H -0.000005 -0.000003 0.000000 0.000000 -0.000000 10 H 0.000011 0.000004 0.000000 -0.000000 0.000000 11 H 0.000993 0.000116 0.000001 -0.000002 0.000001 12 H 0.003488 0.001026 0.000026 -0.000005 0.000003 13 H 0.593209 0.006881 0.000184 0.000151 0.007461 14 H 0.006881 0.611115 -0.000601 -0.000777 0.004731 15 H 0.000184 -0.000601 0.574933 -0.036629 -0.028521 16 H 0.000151 -0.000777 -0.036629 0.572979 -0.028303 17 H 0.007461 0.004731 -0.028521 -0.028303 0.559603 Mulliken charges: 1 1 C -0.486407 2 C -0.064615 3 C -0.159436 4 C -0.165277 5 C -0.060886 6 C -0.081887 7 O -0.613131 8 H 0.389402 9 H 0.125815 10 H 0.124279 11 H 0.136809 12 H 0.133581 13 H 0.134632 14 H 0.123355 15 H 0.154960 16 H 0.155939 17 H 0.152867 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022641 2 C 0.058740 3 C -0.024805 4 C -0.031696 5 C 0.075923 6 C 0.168207 7 O -0.223729 Electronic spatial extent (au): = 1447.8629 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1335 Y= 1.4894 Z= 0.4407 Tot= 1.5590 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2673 YY= -43.6033 ZZ= -43.4834 XY= -5.1591 XZ= -1.1683 YZ= -0.1227 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1841 YY= -3.1519 ZZ= -3.0321 XY= -5.1591 XZ= -1.1683 YZ= -0.1227 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -52.5809 YYY= -1.6842 ZZZ= 1.4792 XYY= -0.1648 XXY= 15.2930 XXZ= 7.9779 XZZ= -5.5118 YZZ= -0.2698 YYZ= -0.6006 XYZ= 2.2909 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1366.8155 YYYY= -112.8150 ZZZZ= -95.4414 XXXY= -33.2072 XXXZ= -17.0846 YYYX= 3.5033 YYYZ= 0.9687 ZZZX= 1.6938 ZZZY= -1.2927 XXYY= -305.6079 XXZZ= -295.6427 YYZZ= -33.0564 XXYZ= 2.0047 YYXZ= -1.4081 ZZXY= -0.3231 N-N= 2.691738846234D+02 E-N=-1.258475688815D+03 KE= 3.068620167703D+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 -0.000000616 -0.000001705 -0.000009665 2 6 -0.000004957 -0.000365969 -0.000003156 3 6 0.000169066 0.000513204 0.000004675 4 6 -0.000524741 -0.000072310 -0.000004908 5 6 0.000354191 -0.000068403 0.000005606 6 6 -0.000004780 0.000000013 0.000007505 7 8 -0.000000217 -0.000002498 -0.000001957 8 1 -0.000001190 0.000000019 -0.000000080 9 1 0.000000585 0.000001097 -0.000001493 10 1 0.000003641 -0.000001201 -0.000000365 11 1 0.000000511 -0.000000028 -0.000004844 12 1 -0.000002208 -0.000004544 -0.000004662 13 1 0.000002496 0.000001541 0.000004541 14 1 0.000003358 0.000001340 0.000004934 15 1 0.000001206 0.000000631 0.000000492 16 1 0.000001725 -0.000000973 0.000001214 17 1 0.000001932 -0.000000213 0.000002162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524741 RMS 0.000128114 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000374647 RMS 0.000064622 Search for a saddle point. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00741 0.00777 0.00946 0.01314 0.01639 Eigenvalues --- 0.01686 0.01955 0.01956 0.02926 0.02935 Eigenvalues --- 0.06495 0.07096 0.07216 0.07549 0.11236 Eigenvalues --- 0.13864 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.22006 0.32182 Eigenvalues --- 0.32465 0.33220 0.33446 0.33837 0.33848 Eigenvalues --- 0.33853 0.34207 0.34452 0.34484 0.34668 Eigenvalues --- 0.34845 0.41194 0.53489 0.57941 0.58103 Eigenvectors required to have negative eigenvalues: D5 D1 D3 D6 D2 1 -0.40825 -0.40825 -0.40825 -0.40825 -0.40825 D4 D20 D21 D19 D23 1 -0.40825 -0.00000 -0.00000 -0.00000 -0.00000 RFO step: Lambda0=7.412489967D-03 Lambda=-2.22540065D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01756576 RMS(Int)= 0.00017448 Iteration 2 RMS(Cart)= 0.00019511 RMS(Int)= 0.00000372 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83812 0.00001 0.00000 0.00002 0.00002 2.83814 R2 2.07606 -0.00000 0.00000 -0.00000 -0.00000 2.07606 R3 2.07578 -0.00000 0.00000 -0.00001 -0.00001 2.07578 R4 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 R5 2.52608 0.00000 0.00000 0.00000 0.00000 2.52608 R6 2.06218 -0.00000 0.00000 -0.00000 -0.00000 2.06218 R7 2.80888 -0.00000 0.00000 -0.00001 -0.00001 2.80887 R8 2.06521 0.00000 0.00000 0.00000 0.00000 2.06521 R9 2.52474 -0.00000 0.00000 -0.00000 -0.00000 2.52473 R10 2.06574 0.00000 0.00000 0.00001 0.00001 2.06575 R11 2.83301 0.00000 0.00000 0.00001 0.00001 2.83302 R12 2.05927 0.00000 0.00000 0.00001 0.00001 2.05927 R13 2.69962 -0.00000 0.00000 -0.00001 -0.00001 2.69962 R14 2.08666 -0.00000 0.00000 -0.00000 -0.00000 2.08666 R15 2.08275 0.00000 0.00000 0.00000 0.00000 2.08276 R16 1.83200 -0.00000 0.00000 -0.00000 -0.00000 1.83200 A1 1.94147 0.00000 0.00000 0.00001 0.00001 1.94147 A2 1.94132 0.00000 0.00000 0.00000 0.00000 1.94132 A3 1.94652 -0.00000 0.00000 -0.00003 -0.00003 1.94649 A4 1.85939 0.00000 0.00000 0.00001 0.00001 1.85941 A5 1.88583 0.00000 0.00000 0.00000 0.00000 1.88583 A6 1.88584 0.00000 0.00000 0.00000 0.00000 1.88584 A7 2.18180 -0.00001 0.00000 -0.00003 -0.00003 2.18177 A8 2.02858 0.00001 0.00000 0.00005 0.00005 2.02863 A9 2.07280 -0.00000 0.00000 -0.00002 -0.00002 2.07278 A10 2.17787 0.00001 0.00000 0.00002 0.00001 2.17788 A11 2.07162 -0.00000 0.00000 -0.00002 -0.00004 2.07158 A12 2.03366 -0.00001 0.00000 -0.00007 -0.00009 2.03357 A13 2.17681 0.00001 0.00000 0.00003 0.00002 2.17683 A14 2.03909 -0.00001 0.00000 -0.00009 -0.00010 2.03899 A15 2.06723 -0.00000 0.00000 -0.00003 -0.00004 2.06719 A16 2.16839 -0.00000 0.00000 -0.00000 -0.00000 2.16839 A17 2.09860 -0.00000 0.00000 -0.00003 -0.00003 2.09857 A18 2.01612 0.00001 0.00000 0.00003 0.00003 2.01615 A19 1.89319 -0.00000 0.00000 -0.00001 -0.00001 1.89318 A20 1.90855 -0.00000 0.00000 0.00000 0.00000 1.90855 A21 1.91858 0.00000 0.00000 -0.00000 -0.00000 1.91858 A22 1.92404 0.00000 0.00000 0.00001 0.00001 1.92405 A23 1.94729 -0.00000 0.00000 -0.00002 -0.00002 1.94727 A24 1.87204 0.00000 0.00000 0.00003 0.00003 1.87207 A25 1.87700 -0.00000 0.00000 -0.00001 -0.00001 1.87699 D1 2.10527 -0.00000 0.00000 -0.01808 -0.01808 2.08719 D2 -1.03845 -0.00000 0.00000 -0.01807 -0.01807 -1.05652 D3 -2.10813 0.00000 0.00000 -0.01805 -0.01805 -2.12618 D4 1.03134 0.00000 0.00000 -0.01805 -0.01805 1.01329 D5 -0.00147 0.00000 0.00000 -0.01806 -0.01806 -0.01954 D6 3.13799 0.00000 0.00000 -0.01806 -0.01806 3.11993 D7 -3.13407 0.00010 0.00000 0.00494 0.00494 -3.12913 D8 -0.00233 -0.00009 0.00000 -0.00478 -0.00478 -0.00711 D9 0.00970 0.00010 0.00000 0.00493 0.00493 0.01464 D10 3.14144 -0.00009 0.00000 -0.00479 -0.00479 3.13665 D11 -1.75929 -0.00037 0.00000 -0.02943 -0.02943 -1.78872 D12 1.39383 -0.00019 0.00000 -0.02000 -0.02000 1.37383 D13 1.39196 -0.00019 0.00000 -0.01990 -0.01990 1.37207 D14 -1.73810 -0.00000 0.00000 -0.01047 -0.01047 -1.74857 D15 3.12233 0.00009 0.00000 0.00480 0.00480 3.12713 D16 -0.00518 0.00009 0.00000 0.00475 0.00475 -0.00042 D17 -0.03096 -0.00009 0.00000 -0.00477 -0.00477 -0.03573 D18 3.12472 -0.00009 0.00000 -0.00481 -0.00481 3.11990 D19 2.20371 -0.00000 0.00000 -0.00007 -0.00007 2.20364 D20 -1.98057 -0.00000 0.00000 -0.00007 -0.00007 -1.98064 D21 0.07027 0.00000 0.00000 -0.00003 -0.00003 0.07024 D22 -0.95136 -0.00000 0.00000 -0.00003 -0.00003 -0.95139 D23 1.14754 -0.00000 0.00000 -0.00002 -0.00002 1.14752 D24 -3.08480 0.00000 0.00000 0.00001 0.00001 -3.08479 D25 2.96480 0.00000 0.00000 0.00000 0.00000 2.96480 D26 0.87556 0.00000 0.00000 0.00000 0.00000 0.87556 D27 -1.20254 -0.00000 0.00000 -0.00003 -0.00003 -1.20257 Item Value Threshold Converged? Maximum Force 0.000375 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.054822 0.001800 NO RMS Displacement 0.017580 0.001200 NO Predicted change in Energy=-3.850280D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002052 -0.005812 -0.003742 2 6 0 -0.003747 -0.001903 1.498118 3 6 0 1.088137 0.011633 2.269150 4 6 0 1.076829 0.000227 3.755452 5 6 0 1.289408 1.070513 4.526345 6 6 0 1.257943 1.050245 6.025046 7 8 0 2.482869 1.601840 6.510973 8 1 0 2.385729 1.732487 7.466655 9 1 0 0.401410 1.649249 6.381181 10 1 0 1.107488 0.018998 6.383683 11 1 0 1.489645 2.041533 4.074108 12 1 0 0.899163 -0.963402 4.240040 13 1 0 2.069731 0.013883 1.788716 14 1 0 -0.984436 -0.008888 1.976699 15 1 0 -0.492596 -0.902589 -0.401287 16 1 0 -0.545413 0.857427 -0.405865 17 1 0 1.022049 0.023785 -0.401773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501877 0.000000 3 C 2.519112 1.336744 0.000000 4 C 3.909824 2.502640 1.486389 0.000000 5 C 4.830886 3.463018 2.501333 1.336031 0.000000 6 C 6.248104 4.815803 3.900551 2.507269 1.499168 7 O 7.154056 5.820994 4.739947 3.483534 2.376006 8 H 8.031839 6.658915 5.626646 4.299648 3.207109 9 H 6.608023 5.170567 4.479082 3.173314 2.136327 10 H 6.482423 5.010392 4.114585 2.628477 2.142074 11 H 4.799315 3.611312 2.745828 2.106867 1.089721 12 H 4.442012 3.042673 2.206991 1.093147 2.090711 13 H 2.736529 2.093802 1.092863 2.203201 3.036443 14 H 2.212537 1.091256 2.093205 2.722657 3.582760 15 H 1.098602 2.158228 3.235082 4.533945 5.599128 16 H 1.098455 2.158008 3.246468 4.547859 5.266751 17 H 1.095308 2.159283 2.671768 4.157652 5.045143 6 7 8 9 10 6 C 0.000000 7 O 1.428575 0.000000 8 H 1.953354 0.969450 0.000000 9 H 1.104214 2.086041 2.263339 0.000000 10 H 1.102147 2.100777 2.396408 1.776590 0.000000 11 H 2.200567 2.667983 3.522478 2.580839 3.093675 12 H 2.714727 3.774351 4.459680 3.414409 2.367217 13 H 4.436163 4.999200 5.940745 5.152520 4.694642 14 H 4.747540 5.930960 6.673081 4.906062 4.878364 15 H 6.940872 7.931261 8.782534 7.301575 7.031743 16 H 6.681757 7.587311 8.445939 6.898366 7.037969 17 H 6.512546 7.239496 8.166483 7.002556 6.785995 11 12 13 14 15 11 H 0.000000 12 H 3.066893 0.000000 13 H 3.109804 2.886919 0.000000 14 H 3.837242 3.095441 3.060032 0.000000 15 H 5.711943 4.845885 3.493072 2.587552 0.000000 16 H 5.061000 5.194867 3.516636 2.572908 1.760815 17 H 4.931882 4.747216 2.428163 3.111942 1.775478 16 17 16 H 0.000000 17 H 1.775363 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.727202 -0.204585 0.225075 2 6 0 2.331718 0.345287 0.148272 3 6 0 1.295602 -0.270455 -0.429835 4 6 0 -0.080337 0.285133 -0.516244 5 6 0 -1.102182 -0.088972 0.258905 6 6 0 -2.481793 0.491556 0.174258 7 8 0 -3.413833 -0.578549 0.009932 8 1 0 -4.303930 -0.210092 0.118569 9 1 0 -2.701166 1.050278 1.101077 10 1 0 -2.536944 1.208755 -0.660793 11 1 0 -0.960722 -0.853760 1.022175 12 1 0 -0.260092 1.039969 -1.286231 13 1 0 1.457478 -1.246901 -0.893192 14 1 0 2.172380 1.322450 0.607189 15 1 0 4.444145 0.457447 -0.279537 16 1 0 4.063135 -0.292892 1.267166 17 1 0 3.795121 -1.194643 -0.238466 --------------------------------------------------------------------- Rotational constants (GHZ): 13.9096362 0.7982396 0.7897733 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.1144987886 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.37D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556254/Gau-24768.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999991 0.004135 -0.000057 0.000133 Ang= 0.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -309.820261900 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0096 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 -0.000016437 0.000131508 0.000011241 2 6 -0.000009237 -0.000328772 -0.000041999 3 6 0.000025366 -0.000056586 0.000054994 4 6 0.000113337 -0.000086266 -0.000052954 5 6 0.000361748 -0.000063486 0.000034890 6 6 -0.000047138 0.000023494 -0.000008460 7 8 0.000006626 -0.000001937 -0.000010330 8 1 -0.000003334 0.000002244 -0.000000067 9 1 0.000003267 -0.000002855 0.000014449 10 1 -0.000000282 -0.000002949 -0.000005573 11 1 -0.000029467 0.000026317 0.000005877 12 1 -0.000380748 0.000089437 -0.000024174 13 1 -0.000011650 0.000419324 0.000030468 14 1 -0.000017600 -0.000033304 -0.000004910 15 1 -0.000049389 -0.000020817 -0.000014783 16 1 0.000051420 -0.000017742 0.000008107 17 1 0.000003518 -0.000077608 0.000003223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419324 RMS 0.000112253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360125 RMS 0.000081195 Search for a saddle point. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00388 0.00777 0.00850 0.01314 0.01639 Eigenvalues --- 0.01686 0.01955 0.02019 0.02923 0.02935 Eigenvalues --- 0.06495 0.07093 0.07216 0.07549 0.11236 Eigenvalues --- 0.13863 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21997 Eigenvalues --- 0.22000 0.22000 0.22000 0.22005 0.32182 Eigenvalues --- 0.32465 0.33220 0.33446 0.33832 0.33844 Eigenvalues --- 0.33852 0.34207 0.34451 0.34483 0.34667 Eigenvalues --- 0.34845 0.41194 0.53489 0.57935 0.58099 Eigenvectors required to have negative eigenvalues: D14 D12 D13 D11 D2 1 0.47468 0.45273 0.45097 0.42902 0.17953 D4 D6 D1 D3 D5 1 0.17886 0.17272 0.17084 0.17018 0.16403 RFO step: Lambda0=7.200192003D-05 Lambda=-1.64818889D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03546511 RMS(Int)= 0.00076684 Iteration 2 RMS(Cart)= 0.00081957 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83814 -0.00001 0.00000 0.00003 0.00003 2.83817 R2 2.07606 0.00004 0.00000 -0.00019 -0.00019 2.07587 R3 2.07578 -0.00004 0.00000 0.00018 0.00018 2.07596 R4 2.06983 -0.00000 0.00000 0.00000 0.00000 2.06983 R5 2.52608 0.00006 0.00000 -0.00014 -0.00014 2.52594 R6 2.06218 0.00001 0.00000 -0.00006 -0.00006 2.06212 R7 2.80887 -0.00005 0.00000 0.00020 0.00020 2.80906 R8 2.06521 -0.00002 0.00000 0.00010 0.00010 2.06531 R9 2.52473 0.00005 0.00000 -0.00012 -0.00012 2.52461 R10 2.06575 -0.00003 0.00000 0.00011 0.00011 2.06586 R11 2.83302 -0.00001 0.00000 0.00004 0.00004 2.83306 R12 2.05927 0.00002 0.00000 -0.00006 -0.00006 2.05921 R13 2.69962 -0.00000 0.00000 0.00000 0.00000 2.69962 R14 2.08666 0.00000 0.00000 -0.00000 -0.00000 2.08666 R15 2.08276 0.00000 0.00000 -0.00000 -0.00000 2.08275 R16 1.83200 0.00000 0.00000 -0.00000 -0.00000 1.83199 A1 1.94147 -0.00001 0.00000 0.00020 0.00020 1.94167 A2 1.94132 0.00002 0.00000 -0.00030 -0.00030 1.94102 A3 1.94649 -0.00001 0.00000 0.00007 0.00007 1.94656 A4 1.85941 -0.00000 0.00000 0.00001 0.00001 1.85941 A5 1.88583 -0.00001 0.00000 0.00031 0.00031 1.88614 A6 1.88584 0.00001 0.00000 -0.00029 -0.00029 1.88555 A7 2.18177 0.00000 0.00000 -0.00001 -0.00001 2.18176 A8 2.02863 -0.00001 0.00000 0.00012 0.00012 2.02875 A9 2.07278 0.00001 0.00000 -0.00010 -0.00011 2.07268 A10 2.17788 0.00003 0.00000 -0.00019 -0.00019 2.17769 A11 2.07158 0.00001 0.00000 -0.00011 -0.00011 2.07147 A12 2.03357 -0.00003 0.00000 0.00026 0.00026 2.03384 A13 2.17683 0.00001 0.00000 -0.00010 -0.00011 2.17672 A14 2.03899 -0.00002 0.00000 0.00013 0.00013 2.03912 A15 2.06719 0.00000 0.00000 -0.00007 -0.00007 2.06712 A16 2.16839 0.00000 0.00000 -0.00002 -0.00002 2.16837 A17 2.09857 0.00001 0.00000 -0.00011 -0.00011 2.09846 A18 2.01615 -0.00002 0.00000 0.00015 0.00015 2.01630 A19 1.89318 -0.00002 0.00000 0.00015 0.00015 1.89333 A20 1.90855 0.00002 0.00000 -0.00026 -0.00026 1.90830 A21 1.91858 -0.00000 0.00000 0.00009 0.00009 1.91867 A22 1.92405 -0.00000 0.00000 0.00000 0.00000 1.92405 A23 1.94727 0.00001 0.00000 -0.00000 -0.00000 1.94727 A24 1.87207 -0.00000 0.00000 0.00000 0.00000 1.87207 A25 1.87699 -0.00000 0.00000 0.00003 0.00003 1.87703 D1 2.08719 0.00004 0.00000 0.03920 0.03920 2.12639 D2 -1.05652 0.00003 0.00000 0.04007 0.04007 -1.01645 D3 -2.12618 0.00004 0.00000 0.03914 0.03914 -2.08704 D4 1.01329 0.00003 0.00000 0.04002 0.04002 1.05331 D5 -0.01954 0.00007 0.00000 0.03862 0.03862 0.01908 D6 3.11993 0.00006 0.00000 0.03949 0.03949 -3.12376 D7 -3.12913 0.00000 0.00000 0.00024 0.00024 -3.12888 D8 -0.00711 0.00004 0.00000 -0.00198 -0.00198 -0.00909 D9 0.01464 0.00001 0.00000 -0.00065 -0.00065 0.01398 D10 3.13665 0.00005 0.00000 -0.00288 -0.00288 3.13378 D11 -1.78872 -0.00027 0.00000 0.04957 0.04957 -1.73914 D12 1.37383 -0.00032 0.00000 0.05193 0.05193 1.42576 D13 1.37207 -0.00032 0.00000 0.05176 0.05176 1.42382 D14 -1.74857 -0.00036 0.00000 0.05411 0.05411 -1.69446 D15 3.12713 -0.00004 0.00000 0.00230 0.00230 3.12943 D16 -0.00042 -0.00001 0.00000 0.00020 0.00020 -0.00023 D17 -0.03573 0.00001 0.00000 -0.00009 -0.00009 -0.03582 D18 3.11990 0.00003 0.00000 -0.00219 -0.00219 3.11771 D19 2.20364 0.00001 0.00000 -0.00075 -0.00075 2.20288 D20 -1.98064 0.00001 0.00000 -0.00081 -0.00081 -1.98145 D21 0.07024 0.00002 0.00000 -0.00090 -0.00090 0.06934 D22 -0.95139 -0.00001 0.00000 0.00126 0.00126 -0.95013 D23 1.14752 -0.00002 0.00000 0.00120 0.00120 1.14872 D24 -3.08479 -0.00001 0.00000 0.00111 0.00111 -3.08368 D25 2.96480 0.00001 0.00000 0.00004 0.00004 2.96484 D26 0.87556 -0.00001 0.00000 0.00026 0.00026 0.87582 D27 -1.20257 -0.00001 0.00000 0.00026 0.00026 -1.20231 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.106669 0.001800 NO RMS Displacement 0.035499 0.001200 NO Predicted change in Energy= 2.840022D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000533 0.001727 0.000684 2 6 0 0.001625 0.007162 1.502569 3 6 0 1.096982 -0.001784 2.268596 4 6 0 1.091904 -0.011857 3.755045 5 6 0 1.277001 1.064930 4.523862 6 6 0 1.254899 1.045061 6.022758 7 8 0 2.466052 1.632370 6.501301 8 1 0 2.370666 1.760891 7.457448 9 1 0 0.383394 1.619365 6.383229 10 1 0 1.136394 0.010247 6.383090 11 1 0 1.447520 2.040658 4.069663 12 1 0 0.945934 -0.979944 4.241463 13 1 0 2.076173 -0.022740 1.783614 14 1 0 -0.976738 0.020607 1.985684 15 1 0 -0.549043 -0.863699 -0.393922 16 1 0 -0.495712 0.896300 -0.399678 17 1 0 1.018675 -0.030068 -0.401904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501895 0.000000 3 C 2.519055 1.336670 0.000000 4 C 3.909795 2.502543 1.486492 0.000000 5 C 4.818601 3.445819 2.501302 1.335968 0.000000 6 C 6.239179 4.804169 3.900584 2.507222 1.499190 7 O 7.141135 5.805345 4.739263 3.483345 2.376152 8 H 8.019696 6.644434 5.626143 4.299495 3.207240 9 H 6.595469 5.154201 4.479680 3.173361 2.136159 10 H 6.482697 5.010708 4.114701 2.628514 2.142161 11 H 4.775730 3.579901 2.745594 2.106719 1.089687 12 H 4.454398 3.060660 2.207219 1.093207 2.090661 13 H 2.736370 2.093713 1.092914 2.203507 3.054613 14 H 2.212609 1.091226 2.093049 2.722310 3.551380 15 H 1.098503 2.158312 3.246737 4.542276 5.589154 16 H 1.098549 2.157881 3.234643 4.539493 5.235666 17 H 1.095308 2.159350 2.671797 4.157634 5.052616 6 7 8 9 10 6 C 0.000000 7 O 1.428576 0.000000 8 H 1.953377 0.969450 0.000000 9 H 1.104213 2.086043 2.263454 0.000000 10 H 1.102145 2.100774 2.396336 1.776589 0.000000 11 H 2.200658 2.667765 3.522436 2.581170 3.093754 12 H 2.714611 3.773833 4.459215 3.414676 2.367133 13 H 4.448036 5.014775 5.954868 5.168990 4.694619 14 H 4.725217 5.902660 6.646345 4.872822 4.878792 15 H 6.933351 7.928762 8.778222 7.277693 7.037924 16 H 6.658412 7.545685 8.408214 6.877752 7.032411 17 H 6.518280 7.246575 8.173422 7.011578 6.786135 11 12 13 14 15 11 H 0.000000 12 H 3.066779 0.000000 13 H 3.143061 2.869617 0.000000 14 H 3.781614 3.128307 3.059898 0.000000 15 H 5.687279 4.871885 3.512924 2.574382 0.000000 16 H 5.006068 5.209493 3.496569 2.586150 1.760816 17 H 4.946385 4.740085 2.427931 3.112043 1.775597 16 17 16 H 0.000000 17 H 1.775254 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.720767 -0.206256 0.233634 2 6 0 2.322616 0.337667 0.162846 3 6 0 1.297118 -0.260975 -0.450886 4 6 0 -0.081351 0.289546 -0.530944 5 6 0 -1.096214 -0.083009 0.253955 6 6 0 -2.479114 0.490337 0.173740 7 8 0 -3.407202 -0.585230 0.023288 8 1 0 -4.298307 -0.220086 0.134794 9 1 0 -2.695075 1.054805 1.097873 10 1 0 -2.543018 1.201143 -0.666137 11 1 0 -0.946457 -0.842266 1.021105 12 1 0 -0.269883 1.037204 -1.305905 13 1 0 1.471105 -1.216374 -0.952285 14 1 0 2.151847 1.295233 0.657497 15 1 0 4.444125 0.497288 -0.200518 16 1 0 4.030936 -0.371043 1.274523 17 1 0 3.809411 -1.157922 -0.301319 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6972844 0.8002864 0.7928854 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.2061611608 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.40D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556254/Gau-24768.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999977 -0.006806 0.000101 -0.000312 Ang= -0.78 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -309.820228988 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0096 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 -0.000016274 0.000090728 -0.000013863 2 6 -0.000028227 -0.000203100 -0.000070559 3 6 -0.000220851 -0.000287546 0.000083002 4 6 0.000337592 0.000132189 -0.000070048 5 6 0.000210794 -0.000038882 0.000040879 6 6 -0.000130608 0.000048432 0.000047661 7 8 0.000001971 -0.000008611 -0.000050864 8 1 -0.000012042 -0.000004285 -0.000011031 9 1 0.000003261 -0.000006893 0.000040847 10 1 -0.000001689 -0.000003181 -0.000006990 11 1 -0.000104579 0.000018344 -0.000001823 12 1 -0.000099291 -0.000011464 -0.000064005 13 1 0.000038724 0.000081100 0.000076785 14 1 0.000012019 0.000196757 0.000002734 15 1 0.000041168 -0.000030739 0.000026603 16 1 -0.000035962 -0.000034060 -0.000030607 17 1 0.000003995 0.000061211 0.000001279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337592 RMS 0.000098334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153317 RMS 0.000052781 Search for a saddle point. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.00408 0.00777 0.00902 0.01314 0.01646 Eigenvalues --- 0.01696 0.01955 0.02144 0.02924 0.02935 Eigenvalues --- 0.06496 0.07094 0.07216 0.07549 0.11237 Eigenvalues --- 0.13865 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16021 0.22000 Eigenvalues --- 0.22000 0.22000 0.22004 0.22041 0.32182 Eigenvalues --- 0.32466 0.33220 0.33446 0.33832 0.33848 Eigenvalues --- 0.33853 0.34207 0.34451 0.34483 0.34667 Eigenvalues --- 0.34845 0.41195 0.53489 0.57939 0.58100 Eigenvectors required to have negative eigenvalues: D13 D14 D11 D12 D1 1 -0.46744 -0.46623 -0.46318 -0.46197 -0.15861 D3 D5 D2 D4 D6 1 -0.15825 -0.15290 -0.14547 -0.14511 -0.13976 RFO step: Lambda0=3.158018897D-08 Lambda=-5.33692148D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00396813 RMS(Int)= 0.00000617 Iteration 2 RMS(Cart)= 0.00001149 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83817 0.00002 0.00000 0.00005 0.00005 2.83822 R2 2.07587 -0.00001 0.00000 -0.00002 -0.00002 2.07585 R3 2.07596 -0.00000 0.00000 0.00000 0.00000 2.07596 R4 2.06983 0.00000 0.00000 0.00000 0.00000 2.06984 R5 2.52594 0.00007 0.00000 0.00011 0.00011 2.52605 R6 2.06212 -0.00001 0.00000 -0.00002 -0.00002 2.06210 R7 2.80906 -0.00008 0.00000 -0.00021 -0.00021 2.80885 R8 2.06531 -0.00000 0.00000 -0.00000 -0.00000 2.06531 R9 2.52461 0.00003 0.00000 0.00005 0.00005 2.52467 R10 2.06586 -0.00001 0.00000 -0.00001 -0.00001 2.06585 R11 2.83306 0.00002 0.00000 0.00006 0.00006 2.83312 R12 2.05921 0.00000 0.00000 0.00000 0.00000 2.05921 R13 2.69962 -0.00003 0.00000 -0.00008 -0.00008 2.69954 R14 2.08666 0.00001 0.00000 0.00002 0.00002 2.08668 R15 2.08275 0.00000 0.00000 0.00000 0.00000 2.08275 R16 1.83199 -0.00001 0.00000 -0.00002 -0.00002 1.83198 A1 1.94167 -0.00005 0.00000 -0.00029 -0.00029 1.94139 A2 1.94102 0.00006 0.00000 0.00035 0.00035 1.94137 A3 1.94656 -0.00001 0.00000 -0.00004 -0.00004 1.94652 A4 1.85941 -0.00000 0.00000 0.00000 0.00000 1.85942 A5 1.88614 0.00002 0.00000 0.00005 0.00005 1.88619 A6 1.88555 -0.00002 0.00000 -0.00008 -0.00008 1.88547 A7 2.18176 0.00001 0.00000 0.00006 0.00006 2.18182 A8 2.02875 0.00000 0.00000 0.00001 0.00001 2.02876 A9 2.07268 -0.00002 0.00000 -0.00008 -0.00008 2.07259 A10 2.17769 0.00013 0.00000 0.00057 0.00057 2.17825 A11 2.07147 0.00002 0.00000 0.00026 0.00026 2.07173 A12 2.03384 -0.00015 0.00000 -0.00077 -0.00077 2.03307 A13 2.17672 0.00011 0.00000 0.00050 0.00049 2.17722 A14 2.03912 -0.00013 0.00000 -0.00062 -0.00063 2.03849 A15 2.06712 0.00002 0.00000 0.00022 0.00021 2.06733 A16 2.16837 0.00001 0.00000 0.00005 0.00005 2.16842 A17 2.09846 -0.00001 0.00000 -0.00005 -0.00006 2.09841 A18 2.01630 -0.00001 0.00000 -0.00004 -0.00004 2.01625 A19 1.89333 -0.00010 0.00000 -0.00043 -0.00043 1.89289 A20 1.90830 0.00007 0.00000 0.00049 0.00049 1.90879 A21 1.91867 0.00001 0.00000 -0.00008 -0.00008 1.91859 A22 1.92405 0.00001 0.00000 0.00005 0.00005 1.92411 A23 1.94727 0.00003 0.00000 0.00000 0.00000 1.94727 A24 1.87207 -0.00002 0.00000 -0.00002 -0.00002 1.87206 A25 1.87703 -0.00002 0.00000 -0.00014 -0.00014 1.87689 D1 2.12639 -0.00002 0.00000 -0.00291 -0.00291 2.12348 D2 -1.01645 -0.00009 0.00000 -0.00691 -0.00691 -1.02336 D3 -2.08704 -0.00002 0.00000 -0.00286 -0.00286 -2.08990 D4 1.05331 -0.00009 0.00000 -0.00686 -0.00686 1.04645 D5 0.01908 -0.00001 0.00000 -0.00275 -0.00275 0.01633 D6 -3.12376 -0.00008 0.00000 -0.00675 -0.00675 -3.13051 D7 -3.12888 -0.00006 0.00000 -0.00336 -0.00336 -3.13224 D8 -0.00909 0.00002 0.00000 0.00009 0.00009 -0.00900 D9 0.01398 0.00001 0.00000 0.00073 0.00073 0.01472 D10 3.13378 0.00009 0.00000 0.00418 0.00418 3.13795 D11 -1.73914 0.00011 0.00000 0.00781 0.00780 -1.73134 D12 1.42576 0.00000 0.00000 0.00314 0.00314 1.42890 D13 1.42382 0.00003 0.00000 0.00442 0.00442 1.42824 D14 -1.69446 -0.00007 0.00000 -0.00025 -0.00025 -1.69471 D15 3.12943 -0.00009 0.00000 -0.00443 -0.00443 3.12500 D16 -0.00023 -0.00001 0.00000 -0.00029 -0.00029 -0.00051 D17 -0.03582 0.00001 0.00000 0.00029 0.00029 -0.03552 D18 3.11771 0.00009 0.00000 0.00444 0.00444 3.12215 D19 2.20288 0.00003 0.00000 0.00159 0.00159 2.20448 D20 -1.98145 0.00003 0.00000 0.00169 0.00169 -1.97976 D21 0.06934 0.00005 0.00000 0.00192 0.00192 0.07125 D22 -0.95013 -0.00005 0.00000 -0.00237 -0.00237 -0.95251 D23 1.14872 -0.00005 0.00000 -0.00228 -0.00228 1.14644 D24 -3.08368 -0.00002 0.00000 -0.00205 -0.00205 -3.08574 D25 2.96484 0.00002 0.00000 0.00017 0.00017 2.96501 D26 0.87582 -0.00001 0.00000 -0.00020 -0.00020 0.87562 D27 -1.20231 -0.00002 0.00000 -0.00022 -0.00022 -1.20253 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.012972 0.001800 NO RMS Displacement 0.003965 0.001200 NO Predicted change in Energy=-2.652664D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000424 0.003797 0.001867 2 6 0 0.002467 0.006818 1.503780 3 6 0 1.098703 -0.006606 2.268585 4 6 0 1.096142 -0.014954 3.754940 5 6 0 1.279322 1.062916 4.522746 6 6 0 1.254269 1.045052 6.021652 7 8 0 2.463462 1.635468 6.501206 8 1 0 2.366227 1.765095 7.457007 9 1 0 0.381001 1.617953 6.380116 10 1 0 1.137403 0.010435 6.383088 11 1 0 1.446533 2.038756 4.067557 12 1 0 0.949265 -0.982517 4.242110 13 1 0 2.077406 -0.029605 1.782714 14 1 0 -0.975196 0.026301 1.988080 15 1 0 -0.550578 -0.861051 -0.393173 16 1 0 -0.496988 0.898939 -0.396825 17 1 0 1.017246 -0.027572 -0.401950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501920 0.000000 3 C 2.519167 1.336727 0.000000 4 C 3.910034 2.502862 1.486381 0.000000 5 C 4.816413 3.443814 2.501548 1.335995 0.000000 6 C 6.236688 4.801677 3.900730 2.507309 1.499222 7 O 7.139642 5.803728 4.740680 3.483594 2.375775 8 H 8.017625 6.642274 5.627189 4.299649 3.206915 9 H 6.590376 5.149534 4.478725 3.173225 2.136556 10 H 6.481873 5.009564 4.114720 2.628594 2.142132 11 H 4.771224 3.575898 2.746050 2.106710 1.089688 12 H 4.455827 3.061644 2.206703 1.093200 2.090811 13 H 2.736770 2.093921 1.092913 2.202900 3.055865 14 H 2.212630 1.091216 2.093042 2.722855 3.547105 15 H 1.098494 2.158122 3.245791 4.542512 5.587168 16 H 1.098550 2.158156 3.235839 4.539870 5.233005 17 H 1.095310 2.159345 2.671860 4.157659 5.050790 6 7 8 9 10 6 C 0.000000 7 O 1.428535 0.000000 8 H 1.953242 0.969440 0.000000 9 H 1.104223 2.086052 2.263286 0.000000 10 H 1.102146 2.100742 2.396277 1.776588 0.000000 11 H 2.200660 2.668227 3.522655 2.580769 3.093757 12 H 2.714928 3.774937 4.460125 3.414153 2.367517 13 H 4.449835 5.018532 5.958352 5.169946 4.695599 14 H 4.719965 5.897634 6.640608 4.864423 4.876415 15 H 6.931139 7.927768 8.776657 7.272603 7.037505 16 H 6.654705 7.542517 8.404219 6.871301 7.030497 17 H 6.516853 7.246434 8.172920 7.007781 6.786209 11 12 13 14 15 11 H 0.000000 12 H 3.066894 0.000000 13 H 3.145889 2.868689 0.000000 14 H 3.773456 3.130801 3.060014 0.000000 15 H 5.682908 4.873411 3.511708 2.576444 0.000000 16 H 5.000716 5.210686 3.498584 2.584174 1.760810 17 H 4.942721 4.741713 2.428313 3.112069 1.775623 16 17 16 H 0.000000 17 H 1.775205 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.719433 -0.206464 0.236628 2 6 0 2.321290 0.337317 0.164106 3 6 0 1.297872 -0.258598 -0.455848 4 6 0 -0.081629 0.289240 -0.534457 5 6 0 -1.095426 -0.084993 0.251067 6 6 0 -2.477946 0.489972 0.175449 7 8 0 -3.407048 -0.584698 0.025228 8 1 0 -4.297594 -0.219075 0.139515 9 1 0 -2.691457 1.053057 1.101007 10 1 0 -2.543214 1.202235 -0.663090 11 1 0 -0.943982 -0.844254 1.017884 12 1 0 -0.270558 1.039925 -1.306381 13 1 0 1.473450 -1.211484 -0.961456 14 1 0 2.147680 1.290448 0.666252 15 1 0 4.443309 0.498414 -0.194463 16 1 0 4.027764 -0.373705 1.277673 17 1 0 3.809421 -1.156818 -0.300431 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6605375 0.8005445 0.7933769 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.2179473530 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.40D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556254/Gau-24768.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001091 0.000009 -0.000020 Ang= -0.13 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) = -309.820232089 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0096 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 0.000007034 -0.000031339 0.000000050 2 6 0.000026390 0.000134682 0.000001785 3 6 -0.000044645 -0.000051613 -0.000005452 4 6 -0.000032641 0.000044355 0.000005199 5 6 -0.000110759 0.000001257 -0.000001989 6 6 0.000033282 -0.000025922 -0.000023274 7 8 0.000002316 0.000012102 0.000030381 8 1 0.000014280 0.000005934 0.000009607 9 1 0.000004112 -0.000003809 -0.000022416 10 1 -0.000002883 -0.000004892 0.000003723 11 1 0.000018940 -0.000008516 -0.000008626 12 1 0.000061293 -0.000026364 0.000001559 13 1 0.000016388 -0.000051337 -0.000004611 14 1 0.000005488 0.000042316 0.000007365 15 1 0.000032370 -0.000034654 -0.000021547 16 1 -0.000032100 -0.000031908 0.000027768 17 1 0.000001136 0.000029709 0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134682 RMS 0.000034407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064426 RMS 0.000023094 Search for a saddle point. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00665 0.00192 0.00779 0.01314 0.01662 Eigenvalues --- 0.01791 0.01956 0.02514 0.02917 0.02939 Eigenvalues --- 0.06500 0.07094 0.07216 0.07550 0.11238 Eigenvalues --- 0.13867 0.15975 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16033 0.21968 Eigenvalues --- 0.22000 0.22000 0.22001 0.22043 0.32182 Eigenvalues --- 0.32466 0.33219 0.33446 0.33827 0.33846 Eigenvalues --- 0.33853 0.34207 0.34449 0.34481 0.34667 Eigenvalues --- 0.34845 0.41189 0.53489 0.57930 0.58095 Eigenvectors required to have negative eigenvalues: D14 D13 D12 D11 D6 1 0.50437 0.50164 0.49709 0.49436 -0.01915 D5 D4 D2 D3 D1 1 -0.01881 -0.01373 -0.01354 -0.01339 -0.01321 RFO step: Lambda0=1.248577294D-06 Lambda=-5.08710145D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01026489 RMS(Int)= 0.00008828 Iteration 2 RMS(Cart)= 0.00009327 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83822 -0.00001 0.00000 -0.00008 -0.00008 2.83814 R2 2.07585 0.00002 0.00000 0.00021 0.00021 2.07606 R3 2.07596 -0.00002 0.00000 -0.00022 -0.00022 2.07574 R4 2.06984 -0.00000 0.00000 -0.00000 -0.00000 2.06983 R5 2.52605 -0.00004 0.00000 -0.00012 -0.00012 2.52593 R6 2.06210 -0.00000 0.00000 0.00003 0.00003 2.06213 R7 2.80885 -0.00001 0.00000 -0.00007 -0.00007 2.80878 R8 2.06531 0.00002 0.00000 0.00007 0.00007 2.06537 R9 2.52467 -0.00003 0.00000 -0.00008 -0.00008 2.52459 R10 2.06585 0.00002 0.00000 0.00005 0.00005 2.06590 R11 2.83312 -0.00000 0.00000 -0.00006 -0.00006 2.83306 R12 2.05921 -0.00000 0.00000 0.00002 0.00002 2.05923 R13 2.69954 0.00004 0.00000 0.00021 0.00021 2.69975 R14 2.08668 -0.00001 0.00000 -0.00009 -0.00009 2.08659 R15 2.08275 0.00001 0.00000 0.00004 0.00004 2.08279 R16 1.83198 0.00001 0.00000 0.00004 0.00004 1.83202 A1 1.94139 0.00003 0.00000 0.00036 0.00036 1.94175 A2 1.94137 -0.00003 0.00000 -0.00042 -0.00042 1.94095 A3 1.94652 0.00000 0.00000 -0.00002 -0.00002 1.94650 A4 1.85942 0.00000 0.00000 0.00005 0.00005 1.85946 A5 1.88619 -0.00001 0.00000 -0.00031 -0.00031 1.88588 A6 1.88547 0.00002 0.00000 0.00035 0.00035 1.88582 A7 2.18182 -0.00001 0.00000 -0.00008 -0.00008 2.18174 A8 2.02876 0.00001 0.00000 0.00010 0.00010 2.02887 A9 2.07259 -0.00001 0.00000 -0.00001 -0.00001 2.07258 A10 2.17825 0.00002 0.00000 0.00010 0.00010 2.17836 A11 2.07173 -0.00000 0.00000 -0.00005 -0.00005 2.07168 A12 2.03307 -0.00001 0.00000 -0.00006 -0.00006 2.03300 A13 2.17722 0.00002 0.00000 0.00013 0.00013 2.17734 A14 2.03849 -0.00002 0.00000 -0.00009 -0.00009 2.03840 A15 2.06733 -0.00000 0.00000 -0.00005 -0.00005 2.06728 A16 2.16842 -0.00001 0.00000 -0.00013 -0.00013 2.16829 A17 2.09841 -0.00000 0.00000 -0.00001 -0.00001 2.09839 A18 2.01625 0.00002 0.00000 0.00015 0.00015 2.01641 A19 1.89289 0.00004 0.00000 0.00050 0.00050 1.89339 A20 1.90879 -0.00003 0.00000 -0.00056 -0.00056 1.90823 A21 1.91859 -0.00000 0.00000 0.00003 0.00003 1.91862 A22 1.92411 -0.00000 0.00000 -0.00007 -0.00007 1.92404 A23 1.94727 -0.00001 0.00000 0.00007 0.00007 1.94735 A24 1.87206 0.00001 0.00000 -0.00001 -0.00001 1.87205 A25 1.87689 0.00003 0.00000 0.00042 0.00042 1.87731 D1 2.12348 -0.00005 0.00000 -0.02138 -0.02138 2.10210 D2 -1.02336 -0.00002 0.00000 -0.01903 -0.01903 -1.04238 D3 -2.08990 -0.00005 0.00000 -0.02136 -0.02136 -2.11126 D4 1.04645 -0.00002 0.00000 -0.01901 -0.01901 1.02744 D5 0.01633 -0.00005 0.00000 -0.02122 -0.02122 -0.00489 D6 -3.13051 -0.00003 0.00000 -0.01887 -0.01887 3.13381 D7 -3.13224 0.00004 0.00000 0.00312 0.00312 -3.12912 D8 -0.00900 0.00002 0.00000 0.00256 0.00256 -0.00645 D9 0.01472 0.00001 0.00000 0.00072 0.00072 0.01543 D10 3.13795 -0.00001 0.00000 0.00015 0.00015 3.13811 D11 -1.73134 0.00002 0.00000 -0.00862 -0.00862 -1.73996 D12 1.42890 0.00005 0.00000 -0.00760 -0.00760 1.42130 D13 1.42824 0.00004 0.00000 -0.00806 -0.00806 1.42017 D14 -1.69471 0.00006 0.00000 -0.00705 -0.00705 -1.70175 D15 3.12500 0.00003 0.00000 0.00153 0.00153 3.12653 D16 -0.00051 0.00001 0.00000 0.00067 0.00067 0.00016 D17 -0.03552 0.00000 0.00000 0.00049 0.00049 -0.03503 D18 3.12215 -0.00001 0.00000 -0.00036 -0.00036 3.12179 D19 2.20448 -0.00000 0.00000 0.00023 0.00023 2.20471 D20 -1.97976 -0.00000 0.00000 0.00012 0.00012 -1.97964 D21 0.07125 -0.00002 0.00000 -0.00020 -0.00020 0.07105 D22 -0.95251 0.00002 0.00000 0.00105 0.00105 -0.95146 D23 1.14644 0.00002 0.00000 0.00094 0.00094 1.14738 D24 -3.08574 0.00000 0.00000 0.00062 0.00062 -3.08512 D25 2.96501 -0.00001 0.00000 -0.00021 -0.00021 2.96480 D26 0.87562 0.00001 0.00000 0.00020 0.00020 0.87582 D27 -1.20253 0.00001 0.00000 0.00021 0.00021 -1.20232 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.037347 0.001800 NO RMS Displacement 0.010266 0.001200 NO Predicted change in Energy=-1.925586D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000427 0.001736 0.000540 2 6 0 0.000883 0.008452 1.502405 3 6 0 1.095883 -0.003516 2.268894 4 6 0 1.091153 -0.012017 3.755207 5 6 0 1.280998 1.064284 4.523521 6 6 0 1.255481 1.045702 6.022381 7 8 0 2.468022 1.628382 6.503268 8 1 0 2.371224 1.758174 7.459114 9 1 0 0.385585 1.623908 6.380382 10 1 0 1.131769 0.011650 6.383220 11 1 0 1.455283 2.039116 4.068797 12 1 0 0.937572 -0.978775 4.241968 13 1 0 2.075378 -0.025641 1.784502 14 1 0 -0.977562 0.027207 1.985186 15 1 0 -0.530815 -0.875388 -0.393629 16 1 0 -0.514193 0.885357 -0.400629 17 1 0 1.019170 -0.009406 -0.401626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501880 0.000000 3 C 2.519024 1.336665 0.000000 4 C 3.909909 2.502843 1.486344 0.000000 5 C 4.819359 3.446827 2.501560 1.335953 0.000000 6 C 6.239198 4.804174 3.900640 2.507160 1.499193 7 O 7.142862 5.806857 4.740863 3.484038 2.376265 8 H 8.020977 6.645482 5.627470 4.300126 3.207457 9 H 6.594101 5.152898 4.478545 3.172636 2.136089 10 H 6.482178 5.010117 4.114510 2.628434 2.142146 11 H 4.776844 3.581235 2.746118 2.106674 1.089700 12 H 4.453016 3.058955 2.206629 1.093227 2.090766 13 H 2.736547 2.093865 1.092949 2.202853 3.053064 14 H 2.212675 1.091230 2.092990 2.722883 3.552431 15 H 1.098606 2.158430 3.239651 4.537514 5.587787 16 H 1.098434 2.157731 3.241727 4.544599 5.244232 17 H 1.095308 2.159297 2.671629 4.157457 5.047617 6 7 8 9 10 6 C 0.000000 7 O 1.428644 0.000000 8 H 1.953638 0.969462 0.000000 9 H 1.104177 2.086064 2.263725 0.000000 10 H 1.102167 2.100906 2.396694 1.776563 0.000000 11 H 2.200746 2.668519 3.523084 2.580712 3.093838 12 H 2.714672 3.775319 4.460525 3.413424 2.367196 13 H 4.447429 5.015648 5.955732 5.167062 4.694678 14 H 4.724697 5.903294 6.646390 4.870870 4.877727 15 H 6.931568 7.926480 8.776278 7.278290 7.033968 16 H 6.664271 7.557082 8.418016 6.880201 7.035138 17 H 6.514366 7.242865 8.169677 7.004626 6.785813 11 12 13 14 15 11 H 0.000000 12 H 3.066868 0.000000 13 H 3.140978 2.870924 0.000000 14 H 3.782585 3.126148 3.059986 0.000000 15 H 5.687897 4.863703 3.501224 2.583219 0.000000 16 H 5.018542 5.209252 3.508645 2.577449 1.760838 17 H 4.936732 4.744396 2.427961 3.112098 1.775512 16 17 16 H 0.000000 17 H 1.775333 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.721191 -0.205492 0.233787 2 6 0 2.322972 0.338145 0.162460 3 6 0 1.297513 -0.261425 -0.450421 4 6 0 -0.081268 0.287791 -0.531308 5 6 0 -1.096617 -0.084742 0.252947 6 6 0 -2.478772 0.490507 0.173485 7 8 0 -3.408553 -0.583785 0.023720 8 1 0 -4.299178 -0.217588 0.135716 9 1 0 -2.693336 1.055347 1.097673 10 1 0 -2.542115 1.201381 -0.666408 11 1 0 -0.946996 -0.843200 1.020932 12 1 0 -0.268492 1.037454 -1.304675 13 1 0 1.470820 -1.218689 -0.948564 14 1 0 2.151632 1.295537 0.657261 15 1 0 4.441419 0.486698 -0.223466 16 1 0 4.040343 -0.345768 1.275430 17 1 0 3.804218 -1.169592 -0.279358 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7130829 0.8000436 0.7926511 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.1964681936 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.39D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556254/Gau-24768.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999996 0.002804 -0.000042 0.000057 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -309.820233358 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0096 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 -0.000007280 0.000085150 -0.000005327 2 6 -0.000026494 -0.000067513 -0.000018989 3 6 0.000010803 0.000000994 0.000011852 4 6 0.000014906 -0.000012193 -0.000005835 5 6 0.000075452 0.000011680 0.000019614 6 6 -0.000028738 0.000036683 0.000062794 7 8 -0.000012489 -0.000022768 -0.000065125 8 1 -0.000037284 -0.000018668 -0.000025848 9 1 -0.000011041 0.000006873 0.000038177 10 1 0.000013452 0.000013201 -0.000005401 11 1 0.000009831 -0.000003277 0.000007459 12 1 0.000007612 0.000004354 -0.000009408 13 1 -0.000007443 0.000006371 0.000012225 14 1 0.000001258 -0.000015763 -0.000007018 15 1 -0.000006826 -0.000000718 0.000026986 16 1 0.000004534 -0.000002421 -0.000036589 17 1 -0.000000251 -0.000021985 0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085150 RMS 0.000027573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089386 RMS 0.000026100 Search for a saddle point. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00654 0.00241 0.00779 0.01314 0.01663 Eigenvalues --- 0.01790 0.01957 0.02513 0.02918 0.02945 Eigenvalues --- 0.06502 0.07098 0.07216 0.07551 0.11239 Eigenvalues --- 0.13869 0.15982 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16046 0.21972 Eigenvalues --- 0.22000 0.22000 0.22001 0.22063 0.32182 Eigenvalues --- 0.32466 0.33220 0.33446 0.33827 0.33846 Eigenvalues --- 0.33853 0.34207 0.34449 0.34481 0.34667 Eigenvalues --- 0.34845 0.41199 0.53490 0.57935 0.58096 Eigenvectors required to have negative eigenvalues: D14 D13 D12 D11 D7 1 0.50445 0.50162 0.49808 0.49525 0.00768 D9 A14 A13 D16 A12 1 0.00698 -0.00691 0.00633 0.00620 -0.00599 RFO step: Lambda0=3.976432874D-08 Lambda=-5.09743503D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00180538 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000303 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83814 0.00001 0.00000 0.00005 0.00005 2.83819 R2 2.07606 -0.00001 0.00000 -0.00004 -0.00004 2.07602 R3 2.07574 0.00001 0.00000 0.00005 0.00005 2.07579 R4 2.06983 -0.00000 0.00000 -0.00000 -0.00000 2.06983 R5 2.52593 0.00005 0.00000 0.00008 0.00008 2.52602 R6 2.06213 -0.00000 0.00000 -0.00002 -0.00002 2.06211 R7 2.80878 0.00002 0.00000 0.00005 0.00005 2.80883 R8 2.06537 -0.00001 0.00000 -0.00003 -0.00003 2.06534 R9 2.52459 0.00004 0.00000 0.00006 0.00006 2.52465 R10 2.06590 -0.00001 0.00000 -0.00002 -0.00002 2.06588 R11 2.83306 0.00001 0.00000 0.00002 0.00002 2.83309 R12 2.05923 -0.00000 0.00000 -0.00001 -0.00001 2.05922 R13 2.69975 -0.00009 0.00000 -0.00020 -0.00020 2.69955 R14 2.08659 0.00002 0.00000 0.00007 0.00007 2.08666 R15 2.08279 -0.00002 0.00000 -0.00004 -0.00004 2.08275 R16 1.83202 -0.00002 0.00000 -0.00004 -0.00004 1.83198 A1 1.94175 -0.00005 0.00000 -0.00037 -0.00037 1.94138 A2 1.94095 0.00006 0.00000 0.00043 0.00043 1.94138 A3 1.94650 -0.00000 0.00000 -0.00001 -0.00001 1.94650 A4 1.85946 -0.00001 0.00000 -0.00003 -0.00003 1.85943 A5 1.88588 0.00001 0.00000 -0.00002 -0.00002 1.88586 A6 1.88582 -0.00001 0.00000 0.00000 0.00000 1.88582 A7 2.18174 0.00001 0.00000 0.00005 0.00005 2.18179 A8 2.02887 -0.00001 0.00000 -0.00006 -0.00006 2.02881 A9 2.07258 -0.00000 0.00000 0.00000 0.00000 2.07258 A10 2.17836 0.00002 0.00000 0.00006 0.00006 2.17841 A11 2.07168 -0.00000 0.00000 0.00001 0.00001 2.07169 A12 2.03300 -0.00002 0.00000 -0.00007 -0.00007 2.03294 A13 2.17734 0.00001 0.00000 0.00003 0.00003 2.17737 A14 2.03840 -0.00001 0.00000 -0.00004 -0.00004 2.03835 A15 2.06728 0.00000 0.00000 0.00001 0.00001 2.06730 A16 2.16829 0.00002 0.00000 0.00007 0.00007 2.16836 A17 2.09839 -0.00000 0.00000 0.00000 0.00000 2.09839 A18 2.01641 -0.00001 0.00000 -0.00007 -0.00007 2.01633 A19 1.89339 -0.00008 0.00000 -0.00039 -0.00039 1.89300 A20 1.90823 0.00006 0.00000 0.00043 0.00043 1.90866 A21 1.91862 0.00001 0.00000 -0.00002 -0.00002 1.91860 A22 1.92404 0.00001 0.00000 0.00006 0.00006 1.92410 A23 1.94735 0.00001 0.00000 -0.00009 -0.00009 1.94725 A24 1.87205 -0.00001 0.00000 0.00004 0.00004 1.87209 A25 1.87731 -0.00008 0.00000 -0.00044 -0.00044 1.87687 D1 2.10210 0.00000 0.00000 0.00402 0.00402 2.10612 D2 -1.04238 -0.00000 0.00000 0.00359 0.00359 -1.03880 D3 -2.11126 0.00000 0.00000 0.00401 0.00401 -2.10724 D4 1.02744 -0.00000 0.00000 0.00359 0.00359 1.03103 D5 -0.00489 0.00003 0.00000 0.00430 0.00430 -0.00059 D6 3.13381 0.00003 0.00000 0.00388 0.00388 3.13768 D7 -3.12912 -0.00001 0.00000 -0.00072 -0.00072 -3.12984 D8 -0.00645 -0.00001 0.00000 -0.00060 -0.00060 -0.00705 D9 0.01543 -0.00001 0.00000 -0.00028 -0.00028 0.01515 D10 3.13811 -0.00000 0.00000 -0.00016 -0.00016 3.13794 D11 -1.73996 -0.00000 0.00000 0.00134 0.00134 -1.73862 D12 1.42130 -0.00001 0.00000 0.00125 0.00125 1.42254 D13 1.42017 -0.00001 0.00000 0.00123 0.00123 1.42140 D14 -1.70175 -0.00001 0.00000 0.00113 0.00113 -1.70062 D15 3.12653 -0.00002 0.00000 -0.00072 -0.00072 3.12581 D16 0.00016 -0.00002 0.00000 -0.00052 -0.00052 -0.00036 D17 -0.03503 -0.00002 0.00000 -0.00062 -0.00062 -0.03565 D18 3.12179 -0.00001 0.00000 -0.00042 -0.00042 3.12137 D19 2.20471 -0.00001 0.00000 -0.00020 -0.00020 2.20451 D20 -1.97964 -0.00001 0.00000 -0.00012 -0.00012 -1.97975 D21 0.07105 0.00002 0.00000 0.00017 0.00017 0.07123 D22 -0.95146 -0.00001 0.00000 -0.00040 -0.00040 -0.95185 D23 1.14738 -0.00001 0.00000 -0.00031 -0.00031 1.14707 D24 -3.08512 0.00002 0.00000 -0.00002 -0.00002 -3.08513 D25 2.96480 0.00002 0.00000 0.00019 0.00019 2.96499 D26 0.87582 -0.00001 0.00000 -0.00013 -0.00013 0.87569 D27 -1.20232 -0.00001 0.00000 -0.00015 -0.00015 -1.20247 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.006863 0.001800 NO RMS Displacement 0.001805 0.001200 NO Predicted change in Energy=-2.349895D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000180 0.002192 0.000740 2 6 0 0.001154 0.008034 1.502632 3 6 0 1.096418 -0.003968 2.268820 4 6 0 1.092213 -0.012459 3.755159 5 6 0 1.280918 1.064097 4.523450 6 6 0 1.255082 1.045716 6.022319 7 8 0 2.467193 1.629342 6.502833 8 1 0 2.370106 1.759041 7.458639 9 1 0 0.384751 1.623226 6.380500 10 1 0 1.132392 0.011602 6.383259 11 1 0 1.454253 2.039074 4.068693 12 1 0 0.939971 -0.979409 4.241934 13 1 0 2.075760 -0.026021 1.784154 14 1 0 -0.977146 0.026559 1.985699 15 1 0 -0.534446 -0.872869 -0.393376 16 1 0 -0.511282 0.887786 -0.400193 17 1 0 1.018743 -0.012719 -0.401761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501904 0.000000 3 C 2.519120 1.336710 0.000000 4 C 3.910040 2.502940 1.486369 0.000000 5 C 4.819008 3.446507 2.501632 1.335985 0.000000 6 C 6.238841 4.803821 3.900739 2.507245 1.499204 7 O 7.142197 5.806203 4.740632 3.483646 2.375859 8 H 8.020182 6.644696 5.627140 4.299649 3.206963 9 H 6.593708 5.152629 4.478855 3.173071 2.136440 10 H 6.482171 5.010013 4.114625 2.628517 2.142124 11 H 4.776135 3.580684 2.746199 2.106696 1.089692 12 H 4.453591 3.059444 2.206612 1.093214 2.090793 13 H 2.736676 2.093897 1.092931 2.202819 3.053502 14 H 2.212650 1.091222 2.093025 2.723005 3.551833 15 H 1.098583 2.158171 3.240678 4.538355 5.587716 16 H 1.098461 2.158077 3.240919 4.544072 5.242646 17 H 1.095308 2.159312 2.671724 4.157569 5.048363 6 7 8 9 10 6 C 0.000000 7 O 1.428539 0.000000 8 H 1.953234 0.969440 0.000000 9 H 1.104213 2.086041 2.263286 0.000000 10 H 1.102145 2.100732 2.396230 1.776600 0.000000 11 H 2.200701 2.668139 3.522632 2.580933 3.093777 12 H 2.714811 3.774871 4.459998 3.414006 2.367361 13 H 4.447940 5.015912 5.955910 5.167777 4.695010 14 H 4.723963 5.902277 6.645198 4.870152 4.877387 15 H 6.931416 7.926449 8.775962 7.277418 7.034445 16 H 6.662856 7.554667 8.415624 6.879066 7.034528 17 H 6.514978 7.243465 8.170141 7.005521 6.786015 11 12 13 14 15 11 H 0.000000 12 H 3.066878 0.000000 13 H 3.141657 2.870478 0.000000 14 H 3.781638 3.126964 3.060003 0.000000 15 H 5.687214 4.865322 3.503137 2.581657 0.000000 16 H 5.015949 5.209788 3.507022 2.578996 1.760820 17 H 4.938065 4.743900 2.428103 3.112085 1.775478 16 17 16 H 0.000000 17 H 1.775356 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.720924 -0.205456 0.234489 2 6 0 2.322718 0.338185 0.162435 3 6 0 1.297556 -0.261241 -0.451181 4 6 0 -0.081415 0.287571 -0.532037 5 6 0 -1.096541 -0.084833 0.252623 6 6 0 -2.478670 0.490598 0.173812 7 8 0 -3.408141 -0.583836 0.024141 8 1 0 -4.298650 -0.217498 0.136409 9 1 0 -2.693233 1.055432 1.098048 10 1 0 -2.542325 1.201380 -0.666104 11 1 0 -0.946700 -0.843211 1.020633 12 1 0 -0.268941 1.036858 -1.305678 13 1 0 1.471232 -1.218110 -0.949916 14 1 0 2.151036 1.295268 0.657696 15 1 0 4.441626 0.488918 -0.218630 16 1 0 4.038393 -0.349932 1.276101 17 1 0 3.805265 -1.167368 -0.282532 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7039734 0.8001356 0.7927813 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.2011067926 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.39D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556254/Gau-24768.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000225 0.000006 -0.000013 Ang= -0.03 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) = -309.820233569 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0096 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 0.000002517 0.000009956 0.000002455 2 6 0.000006012 0.000003549 0.000004299 3 6 -0.000001207 -0.000002582 -0.000003780 4 6 0.000002049 0.000003414 0.000001990 5 6 -0.000017994 -0.000007300 -0.000009784 6 6 0.000006672 -0.000006877 -0.000015085 7 8 0.000001605 0.000008304 0.000015769 8 1 0.000013095 0.000006433 0.000008614 9 1 0.000000449 -0.000003135 -0.000004897 10 1 -0.000006306 -0.000004041 -0.000000221 11 1 -0.000002139 0.000001598 0.000001058 12 1 -0.000006190 -0.000000115 0.000000571 13 1 0.000001593 0.000003327 -0.000002509 14 1 -0.000000538 0.000000735 0.000000153 15 1 -0.000002798 -0.000005620 -0.000001412 16 1 0.000002649 -0.000005272 0.000003119 17 1 0.000000532 -0.000002375 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017994 RMS 0.000006056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027823 RMS 0.000006153 Search for a saddle point. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00653 0.00161 0.00780 0.01314 0.01663 Eigenvalues --- 0.01794 0.01956 0.02514 0.02920 0.02993 Eigenvalues --- 0.06513 0.07094 0.07216 0.07557 0.11242 Eigenvalues --- 0.13869 0.15983 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16078 0.21975 Eigenvalues --- 0.22000 0.22000 0.22001 0.22090 0.32183 Eigenvalues --- 0.32466 0.33221 0.33447 0.33828 0.33847 Eigenvalues --- 0.33853 0.34207 0.34449 0.34481 0.34668 Eigenvalues --- 0.34845 0.41217 0.53491 0.57938 0.58098 Eigenvectors required to have negative eigenvalues: D14 D13 D12 D11 D6 1 -0.50280 -0.50151 -0.49779 -0.49650 -0.01049 D5 D2 D1 D4 D3 1 -0.01045 -0.00981 -0.00977 -0.00940 -0.00936 RFO step: Lambda0=4.476724599D-10 Lambda=-2.34506153D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032393 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83819 -0.00000 0.00000 -0.00001 -0.00001 2.83817 R2 2.07602 0.00001 0.00000 0.00002 0.00002 2.07604 R3 2.07579 -0.00001 0.00000 -0.00002 -0.00002 2.07577 R4 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 R5 2.52602 -0.00001 0.00000 -0.00002 -0.00002 2.52599 R6 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 R7 2.80883 -0.00000 0.00000 -0.00001 -0.00001 2.80882 R8 2.06534 0.00000 0.00000 0.00001 0.00001 2.06535 R9 2.52465 -0.00001 0.00000 -0.00001 -0.00001 2.52463 R10 2.06588 0.00000 0.00000 0.00000 0.00000 2.06588 R11 2.83309 0.00000 0.00000 0.00001 0.00001 2.83310 R12 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R13 2.69955 0.00003 0.00000 0.00008 0.00008 2.69963 R14 2.08666 -0.00000 0.00000 -0.00001 -0.00001 2.08665 R15 2.08275 0.00000 0.00000 0.00002 0.00002 2.08277 R16 1.83198 0.00001 0.00000 0.00002 0.00002 1.83199 A1 1.94138 -0.00000 0.00000 -0.00001 -0.00001 1.94137 A2 1.94138 -0.00000 0.00000 -0.00001 -0.00001 1.94137 A3 1.94650 0.00000 0.00000 0.00001 0.00001 1.94651 A4 1.85943 0.00000 0.00000 0.00000 0.00000 1.85943 A5 1.88586 -0.00000 0.00000 0.00000 0.00000 1.88586 A6 1.88582 0.00000 0.00000 0.00001 0.00001 1.88583 A7 2.18179 -0.00000 0.00000 -0.00001 -0.00001 2.18178 A8 2.02881 0.00000 0.00000 0.00000 0.00000 2.02881 A9 2.07258 0.00000 0.00000 0.00001 0.00001 2.07259 A10 2.17841 -0.00000 0.00000 -0.00003 -0.00003 2.17838 A11 2.07169 0.00000 0.00000 -0.00000 -0.00000 2.07169 A12 2.03294 0.00000 0.00000 0.00003 0.00003 2.03297 A13 2.17737 -0.00000 0.00000 -0.00001 -0.00001 2.17736 A14 2.03835 0.00000 0.00000 0.00001 0.00001 2.03836 A15 2.06730 0.00000 0.00000 0.00000 0.00000 2.06730 A16 2.16836 0.00000 0.00000 0.00000 0.00000 2.16836 A17 2.09839 0.00000 0.00000 0.00001 0.00001 2.09841 A18 2.01633 -0.00000 0.00000 -0.00001 -0.00001 2.01632 A19 1.89300 0.00001 0.00000 0.00009 0.00009 1.89309 A20 1.90866 -0.00001 0.00000 -0.00008 -0.00008 1.90858 A21 1.91860 -0.00000 0.00000 -0.00002 -0.00002 1.91859 A22 1.92410 -0.00000 0.00000 -0.00002 -0.00002 1.92408 A23 1.94725 0.00000 0.00000 0.00006 0.00006 1.94732 A24 1.87209 -0.00000 0.00000 -0.00004 -0.00004 1.87205 A25 1.87687 0.00003 0.00000 0.00021 0.00021 1.87708 D1 2.10612 -0.00000 0.00000 0.00075 0.00075 2.10687 D2 -1.03880 0.00000 0.00000 0.00077 0.00077 -1.03803 D3 -2.10724 -0.00000 0.00000 0.00074 0.00074 -2.10650 D4 1.03103 0.00000 0.00000 0.00076 0.00076 1.03178 D5 -0.00059 0.00000 0.00000 0.00075 0.00075 0.00017 D6 3.13768 0.00000 0.00000 0.00077 0.00077 3.13845 D7 -3.12984 0.00000 0.00000 0.00007 0.00007 -3.12977 D8 -0.00705 0.00000 0.00000 0.00011 0.00011 -0.00694 D9 0.01515 0.00000 0.00000 0.00006 0.00006 0.01521 D10 3.13794 0.00000 0.00000 0.00010 0.00010 3.13804 D11 -1.73862 0.00000 0.00000 -0.00011 -0.00011 -1.73873 D12 1.42254 0.00000 0.00000 -0.00017 -0.00017 1.42237 D13 1.42140 0.00000 0.00000 -0.00015 -0.00015 1.42125 D14 -1.70062 0.00000 0.00000 -0.00021 -0.00021 -1.70083 D15 3.12581 0.00001 0.00000 0.00026 0.00026 3.12607 D16 -0.00036 0.00000 0.00000 0.00013 0.00013 -0.00022 D17 -0.03565 0.00001 0.00000 0.00033 0.00033 -0.03532 D18 3.12137 0.00000 0.00000 0.00020 0.00020 3.12156 D19 2.20451 0.00000 0.00000 0.00009 0.00009 2.20460 D20 -1.97975 0.00000 0.00000 0.00007 0.00007 -1.97968 D21 0.07123 -0.00001 0.00000 -0.00003 -0.00003 0.07119 D22 -0.95185 0.00000 0.00000 0.00021 0.00021 -0.95164 D23 1.14707 0.00000 0.00000 0.00020 0.00020 1.14727 D24 -3.08513 -0.00000 0.00000 0.00009 0.00009 -3.08504 D25 2.96499 -0.00000 0.00000 -0.00002 -0.00002 2.96497 D26 0.87569 0.00000 0.00000 0.00004 0.00004 0.87574 D27 -1.20247 0.00000 0.00000 0.00006 0.00006 -1.20241 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001364 0.001800 YES RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-1.150147D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5019 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0986 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0985 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3367 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4864 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0929 -DE/DX = 0.0 ! ! R9 R(4,5) 1.336 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0932 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4992 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0897 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4285 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1042 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1021 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9694 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.2329 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.2328 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.526 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.5375 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0518 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0496 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0074 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.2421 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.7502 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.8138 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.6993 -DE/DX = 0.0 ! ! A12 A(4,3,13) 116.4788 -DE/DX = 0.0 ! ! A13 A(3,4,5) 124.7544 -DE/DX = 0.0 ! ! A14 A(3,4,12) 116.7891 -DE/DX = 0.0 ! ! A15 A(5,4,12) 118.4474 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.238 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.2291 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.5275 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.4611 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.3583 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9279 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.2426 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5693 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.2626 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.5369 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.6718 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.5187 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -120.7361 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 59.0735 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -0.0336 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) 179.776 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.3266 -DE/DX = 0.0 ! ! D8 D(1,2,3,13) -0.404 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 0.8682 -DE/DX = 0.0 ! ! D10 D(14,2,3,13) 179.7908 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -99.6155 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) 81.5058 -DE/DX = 0.0 ! ! D13 D(13,3,4,5) 81.4403 -DE/DX = 0.0 ! ! D14 D(13,3,4,12) -97.4384 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 179.0958 -DE/DX = 0.0 ! ! D16 D(3,4,5,11) -0.0204 -DE/DX = 0.0 ! ! D17 D(12,4,5,6) -2.0427 -DE/DX = 0.0 ! ! D18 D(12,4,5,11) 178.8412 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) 126.309 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -113.4316 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 4.0811 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -54.5372 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 65.7222 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -176.7652 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.8812 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 50.1736 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -68.8967 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000180 0.002192 0.000740 2 6 0 0.001154 0.008034 1.502632 3 6 0 1.096418 -0.003968 2.268820 4 6 0 1.092213 -0.012459 3.755159 5 6 0 1.280918 1.064097 4.523450 6 6 0 1.255082 1.045716 6.022319 7 8 0 2.467193 1.629342 6.502833 8 1 0 2.370106 1.759041 7.458639 9 1 0 0.384751 1.623226 6.380500 10 1 0 1.132392 0.011602 6.383259 11 1 0 1.454253 2.039074 4.068693 12 1 0 0.939971 -0.979409 4.241934 13 1 0 2.075760 -0.026021 1.784154 14 1 0 -0.977146 0.026559 1.985699 15 1 0 -0.534446 -0.872869 -0.393376 16 1 0 -0.511282 0.887786 -0.400193 17 1 0 1.018743 -0.012719 -0.401761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501904 0.000000 3 C 2.519120 1.336710 0.000000 4 C 3.910040 2.502940 1.486369 0.000000 5 C 4.819008 3.446507 2.501632 1.335985 0.000000 6 C 6.238841 4.803821 3.900739 2.507245 1.499204 7 O 7.142197 5.806203 4.740632 3.483646 2.375859 8 H 8.020182 6.644696 5.627140 4.299649 3.206963 9 H 6.593708 5.152629 4.478855 3.173071 2.136440 10 H 6.482171 5.010013 4.114625 2.628517 2.142124 11 H 4.776135 3.580684 2.746199 2.106696 1.089692 12 H 4.453591 3.059444 2.206612 1.093214 2.090793 13 H 2.736676 2.093897 1.092931 2.202819 3.053502 14 H 2.212650 1.091222 2.093025 2.723005 3.551833 15 H 1.098583 2.158171 3.240678 4.538355 5.587716 16 H 1.098461 2.158077 3.240919 4.544072 5.242646 17 H 1.095308 2.159312 2.671724 4.157569 5.048363 6 7 8 9 10 6 C 0.000000 7 O 1.428539 0.000000 8 H 1.953234 0.969440 0.000000 9 H 1.104213 2.086041 2.263286 0.000000 10 H 1.102145 2.100732 2.396230 1.776600 0.000000 11 H 2.200701 2.668139 3.522632 2.580933 3.093777 12 H 2.714811 3.774871 4.459998 3.414006 2.367361 13 H 4.447940 5.015912 5.955910 5.167777 4.695010 14 H 4.723963 5.902277 6.645198 4.870152 4.877387 15 H 6.931416 7.926449 8.775962 7.277418 7.034445 16 H 6.662856 7.554667 8.415624 6.879066 7.034528 17 H 6.514978 7.243465 8.170141 7.005521 6.786015 11 12 13 14 15 11 H 0.000000 12 H 3.066878 0.000000 13 H 3.141657 2.870478 0.000000 14 H 3.781638 3.126964 3.060003 0.000000 15 H 5.687214 4.865322 3.503137 2.581657 0.000000 16 H 5.015949 5.209788 3.507022 2.578996 1.760820 17 H 4.938065 4.743900 2.428103 3.112085 1.775478 16 17 16 H 0.000000 17 H 1.775356 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.720924 -0.205456 0.234489 2 6 0 2.322718 0.338185 0.162435 3 6 0 1.297556 -0.261241 -0.451181 4 6 0 -0.081415 0.287571 -0.532037 5 6 0 -1.096541 -0.084833 0.252623 6 6 0 -2.478670 0.490598 0.173812 7 8 0 -3.408141 -0.583836 0.024141 8 1 0 -4.298650 -0.217498 0.136409 9 1 0 -2.693233 1.055432 1.098048 10 1 0 -2.542325 1.201380 -0.666104 11 1 0 -0.946700 -0.843211 1.020633 12 1 0 -0.268941 1.036858 -1.305678 13 1 0 1.471232 -1.218110 -0.949916 14 1 0 2.151036 1.295268 0.657696 15 1 0 4.441626 0.488918 -0.218630 16 1 0 4.038393 -0.349932 1.276101 17 1 0 3.805265 -1.167368 -0.282532 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7039734 0.8001356 0.7927813 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13878 -10.23201 -10.18650 -10.18524 -10.18173 Alpha occ. eigenvalues -- -10.18146 -10.18058 -1.01008 -0.80455 -0.76576 Alpha occ. eigenvalues -- -0.70147 -0.64397 -0.56313 -0.53971 -0.50383 Alpha occ. eigenvalues -- -0.47220 -0.44025 -0.42214 -0.41395 -0.40738 Alpha occ. eigenvalues -- -0.38001 -0.36236 -0.34633 -0.32177 -0.26971 Alpha occ. eigenvalues -- -0.25229 -0.23933 Alpha virt. eigenvalues -- 0.00879 0.02975 0.08840 0.12024 0.13153 Alpha virt. eigenvalues -- 0.13389 0.14195 0.17389 0.17830 0.18251 Alpha virt. eigenvalues -- 0.18272 0.18804 0.21974 0.25091 0.29487 Alpha virt. eigenvalues -- 0.34889 0.38659 0.38831 0.50730 0.52109 Alpha virt. eigenvalues -- 0.53871 0.54888 0.56803 0.58208 0.58878 Alpha virt. eigenvalues -- 0.62591 0.63582 0.65550 0.67358 0.72178 Alpha virt. eigenvalues -- 0.73780 0.74853 0.76944 0.78062 0.79374 Alpha virt. eigenvalues -- 0.82002 0.84776 0.86579 0.88240 0.88540 Alpha virt. eigenvalues -- 0.89529 0.90663 0.91587 0.91955 0.95383 Alpha virt. eigenvalues -- 0.98826 0.99610 1.03059 1.05221 1.17521 Alpha virt. eigenvalues -- 1.19783 1.21028 1.26794 1.32712 1.38813 Alpha virt. eigenvalues -- 1.40377 1.43641 1.54278 1.59800 1.61375 Alpha virt. eigenvalues -- 1.65852 1.74522 1.76323 1.77893 1.81051 Alpha virt. eigenvalues -- 1.84791 1.88980 1.92068 1.94101 2.00417 Alpha virt. eigenvalues -- 2.04072 2.06783 2.09524 2.14989 2.18649 Alpha virt. eigenvalues -- 2.24568 2.25644 2.30812 2.32355 2.38362 Alpha virt. eigenvalues -- 2.39207 2.44373 2.46858 2.51633 2.54757 Alpha virt. eigenvalues -- 2.69675 2.78071 2.82731 2.87295 2.91013 Alpha virt. eigenvalues -- 3.02087 3.71408 4.12397 4.15605 4.26706 Alpha virt. eigenvalues -- 4.31634 4.40799 4.49317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100021 0.366780 -0.025982 0.005243 0.000022 0.000002 2 C 0.366780 4.818894 0.690760 -0.031848 -0.003704 0.000006 3 C -0.025982 0.690760 4.898161 0.375022 -0.032723 0.004709 4 C 0.005243 -0.031848 0.375022 4.921775 0.660450 -0.016788 5 C 0.000022 -0.003704 -0.032723 0.660450 4.868873 0.379163 6 C 0.000002 0.000006 0.004709 -0.016788 0.379163 4.854197 7 O 0.000000 -0.000000 -0.000082 0.000281 -0.046088 0.229321 8 H -0.000000 0.000000 0.000006 -0.000090 0.006099 -0.018441 9 H -0.000000 0.000013 -0.000201 -0.000798 -0.033668 0.353089 10 H 0.000000 -0.000005 0.000210 -0.002326 -0.051348 0.360256 11 H -0.000033 0.000924 -0.005843 -0.047976 0.361639 -0.051295 12 H -0.000136 -0.002552 -0.048551 0.358996 -0.046376 -0.012235 13 H -0.011754 -0.044993 0.361614 -0.049152 -0.002654 -0.000115 14 H -0.056472 0.367029 -0.050263 -0.007001 0.001023 -0.000029 15 H 0.367029 -0.030360 -0.000783 -0.000220 -0.000003 0.000000 16 H 0.368042 -0.030597 -0.000704 -0.000065 0.000007 -0.000000 17 H 0.373648 -0.035876 -0.005720 0.000104 -0.000001 -0.000000 7 8 9 10 11 12 1 C 0.000000 -0.000000 -0.000000 0.000000 -0.000033 -0.000136 2 C -0.000000 0.000000 0.000013 -0.000005 0.000924 -0.002552 3 C -0.000082 0.000006 -0.000201 0.000210 -0.005843 -0.048551 4 C 0.000281 -0.000090 -0.000798 -0.002326 -0.047976 0.358996 5 C -0.046088 0.006099 -0.033668 -0.051348 0.361639 -0.046376 6 C 0.229321 -0.018441 0.353089 0.360256 -0.051295 -0.012235 7 O 8.278987 0.226136 -0.040997 -0.037793 0.003293 0.000064 8 H 0.226136 0.405165 -0.005883 -0.002206 -0.000187 -0.000015 9 H -0.040997 -0.005883 0.661435 -0.055997 -0.002990 0.000183 10 H -0.037793 -0.002206 -0.055997 0.650468 0.005806 0.008656 11 H 0.003293 -0.000187 -0.002990 0.005806 0.592084 0.006596 12 H 0.000064 -0.000015 0.000183 0.008656 0.006596 0.597417 13 H 0.000005 -0.000000 -0.000005 0.000011 0.000928 0.003401 14 H 0.000000 -0.000000 -0.000004 0.000004 0.000123 0.000957 15 H -0.000000 0.000000 0.000000 0.000000 0.000001 0.000026 16 H 0.000000 -0.000000 0.000000 -0.000000 -0.000002 -0.000005 17 H 0.000000 -0.000000 -0.000000 0.000000 0.000001 0.000003 13 14 15 16 17 1 C -0.011754 -0.056472 0.367029 0.368042 0.373648 2 C -0.044993 0.367029 -0.030360 -0.030597 -0.035876 3 C 0.361614 -0.050263 -0.000783 -0.000704 -0.005720 4 C -0.049152 -0.007001 -0.000220 -0.000065 0.000104 5 C -0.002654 0.001023 -0.000003 0.000007 -0.000001 6 C -0.000115 -0.000029 0.000000 -0.000000 -0.000000 7 O 0.000005 0.000000 -0.000000 0.000000 0.000000 8 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 9 H -0.000005 -0.000004 0.000000 0.000000 -0.000000 10 H 0.000011 0.000004 0.000000 -0.000000 0.000000 11 H 0.000928 0.000123 0.000001 -0.000002 0.000001 12 H 0.003401 0.000957 0.000026 -0.000005 0.000003 13 H 0.593444 0.006888 0.000181 0.000153 0.007469 14 H 0.006888 0.610926 -0.000597 -0.000780 0.004729 15 H 0.000181 -0.000597 0.574895 -0.036607 -0.028505 16 H 0.000153 -0.000780 -0.036607 0.572927 -0.028324 17 H 0.007469 0.004729 -0.028505 -0.028324 0.559628 Mulliken charges: 1 1 C -0.486410 2 C -0.064470 3 C -0.159628 4 C -0.165608 5 C -0.060710 6 C -0.081841 7 O -0.613127 8 H 0.389416 9 H 0.125822 10 H 0.124264 11 H 0.136932 12 H 0.133571 13 H 0.134580 14 H 0.123467 15 H 0.154942 16 H 0.155956 17 H 0.152845 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022667 2 C 0.058997 3 C -0.025048 4 C -0.032038 5 C 0.076222 6 C 0.168245 7 O -0.223711 Electronic spatial extent (au): = 1446.7679 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1384 Y= 1.4898 Z= 0.4242 Tot= 1.5552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2509 YY= -43.6771 ZZ= -43.4110 XY= -5.1650 XZ= -1.1346 YZ= -0.0867 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1954 YY= -3.2308 ZZ= -2.9647 XY= -5.1650 XZ= -1.1346 YZ= -0.0867 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -52.6984 YYY= -1.6742 ZZZ= 1.4378 XYY= -0.1891 XXY= 15.1637 XXZ= 7.9144 XZZ= -5.4496 YZZ= -0.3008 YYZ= -0.5851 XYZ= 2.3075 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1365.0769 YYYY= -112.5852 ZZZZ= -96.2692 XXXY= -32.7821 XXXZ= -16.9973 YYYX= 3.6003 YYYZ= 1.0111 ZZZX= 1.5911 ZZZY= -1.2831 XXYY= -305.3408 XXZZ= -295.3499 YYZZ= -33.0688 XXYZ= 2.1566 YYXZ= -1.4257 ZZXY= -0.4429 N-N= 2.692011067926D+02 E-N=-1.258530674182D+03 KE= 3.068620826536D+02 B after Tr= -0.000029 0.000425 0.000761 Rot= 0.999999 0.000089 0.000058 0.001107 Ang= 0.13 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 O,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,6,B8,5,A7,4,D6,0 H,6,B9,5,A8,4,D7,0 H,5,B10,6,A9,7,D8,0 H,4,B11,5,A10,6,D9,0 H,3,B12,4,A11,5,D10,0 H,2,B13,1,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.50190369 B2=1.33670971 B3=1.48636943 B4=1.33598475 B5=1.49920422 B6=1.4285394 B7=0.96943965 B8=1.10421336 B9=1.10214501 B10=1.08969216 B11=1.09321439 B12=1.0929309 B13=1.0912222 B14=1.09858272 B15=1.09846145 B16=1.095308 A1=125.00735278 A2=124.81378312 A3=124.75438089 A4=124.23800643 A5=108.46109434 A6=107.53692714 A7=109.35831417 A8=109.92790605 A9=115.52746905 A10=118.44740451 A11=116.47876522 A12=116.24213484 A13=111.23293793 A14=111.23280734 A15=111.5260451 D1=-179.32659613 D2=-99.61551732 D3=179.09577272 D4=126.30900728 D5=169.88123669 D6=-113.43156767 D7=4.08106773 D8=-54.53724992 D9=-2.0426787 D10=81.44029739 D11=179.80955407 D12=120.67176093 D13=-120.73607114 D14=-0.03356945 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FTS\RB3LYP\6-31G(d)\C6H10O1\BESSELMAN\23-Dec-2020 \0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ\\C6H10O hexa-2,4-dien-1-ol\\0,1\C,0.0001797557,0.0021921651,0.00 07398684\C,0.0011535617,0.0080341141,1.5026318797\C,1.0964181169,-0.00 39679114,2.2688200743\C,1.0922127774,-0.0124594828,3.7551593024\C,1.28 09184119,1.0640974147,4.5234500536\C,1.255082127,1.0457162459,6.022318 9326\O,2.4671929652,1.6293415029,6.5028329329\H,2.3701057288,1.7590406 091,7.458639112\H,0.3847509059,1.6232256594,6.3804998638\H,1.132392428 6,0.0116015029,6.3832587575\H,1.4542533978,2.0390744579,4.0686932452\H ,0.939970763,-0.9794086135,4.2419338339\H,2.0757600566,-0.0260206638,1 .7841542178\H,-0.9771455168,0.0265593819,1.9856987761\H,-0.5344464912, -0.8728686247,-0.3933760788\H,-0.5112823032,0.8877861518,-0.4001933113 \H,1.0187427705,-0.0127193839,-0.4017606117\\Version=ES64L-G16RevC.01\ State=1-A\HF=-309.8202336\RMSD=6.723e-09\RMSF=6.056e-06\Dipole=-0.5434 558,-0.1169584,0.2556586\Quadrupole=-3.8576248,-2.3248615,6.1824863,-0 .7107938,-1.0045169,0.7840745\PG=C01 [X(C6H10O1)]\\@ The archive entry for this job was punched. "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 10 minutes 38.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 54.5 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Dec 23 08:06:59 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556254/Gau-24768.chk" ------------------------- C6H10O hexa-2,4-dien-1-ol ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0001797557,0.0021921651,0.0007398684 C,0,0.0011535617,0.0080341141,1.5026318797 C,0,1.0964181169,-0.0039679114,2.2688200743 C,0,1.0922127774,-0.0124594828,3.7551593024 C,0,1.2809184119,1.0640974147,4.5234500536 C,0,1.255082127,1.0457162459,6.0223189326 O,0,2.4671929652,1.6293415029,6.5028329329 H,0,2.3701057288,1.7590406091,7.458639112 H,0,0.3847509059,1.6232256594,6.3804998638 H,0,1.1323924286,0.0116015029,6.3832587575 H,0,1.4542533978,2.0390744579,4.0686932452 H,0,0.939970763,-0.9794086135,4.2419338339 H,0,2.0757600566,-0.0260206638,1.7841542178 H,0,-0.9771455168,0.0265593819,1.9856987761 H,0,-0.5344464912,-0.8728686247,-0.3933760788 H,0,-0.5112823032,0.8877861518,-0.4001933113 H,0,1.0187427705,-0.0127193839,-0.4017606117 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5019 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0986 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0985 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0953 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3367 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0912 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4864 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0929 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.336 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0932 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4992 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0897 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4285 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.1042 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.1021 calculate D2E/DX2 analytically ! ! R16 R(7,8) 0.9694 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 111.2329 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 111.2328 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 111.526 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 106.5375 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 108.0518 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 108.0496 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.0074 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 116.2421 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 118.7502 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 124.8138 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 118.6993 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 116.4788 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 124.7544 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 116.7891 calculate D2E/DX2 analytically ! ! A15 A(5,4,12) 118.4474 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 124.238 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 120.2291 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 115.5275 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 108.4611 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 109.3583 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 109.9279 calculate D2E/DX2 analytically ! ! A22 A(7,6,9) 110.2426 calculate D2E/DX2 analytically ! ! A23 A(7,6,10) 111.5693 calculate D2E/DX2 analytically ! ! A24 A(9,6,10) 107.2626 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 107.5369 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 120.6718 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) -59.5187 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -120.7361 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) 59.0735 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) -0.0336 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) 179.776 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.3266 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,13) -0.404 calculate D2E/DX2 analytically ! ! D9 D(14,2,3,4) 0.8682 calculate D2E/DX2 analytically ! ! D10 D(14,2,3,13) 179.7908 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -99.6155 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,12) 81.5058 calculate D2E/DX2 analytically ! ! D13 D(13,3,4,5) 81.4403 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,12) -97.4384 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) 179.0958 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,11) -0.0204 calculate D2E/DX2 analytically ! ! D17 D(12,4,5,6) -2.0427 calculate D2E/DX2 analytically ! ! D18 D(12,4,5,11) 178.8412 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,7) 126.309 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,9) -113.4316 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,10) 4.0811 calculate D2E/DX2 analytically ! ! D22 D(11,5,6,7) -54.5372 calculate D2E/DX2 analytically ! ! D23 D(11,5,6,9) 65.7222 calculate D2E/DX2 analytically ! ! D24 D(11,5,6,10) -176.7652 calculate D2E/DX2 analytically ! ! D25 D(5,6,7,8) 169.8812 calculate D2E/DX2 analytically ! ! D26 D(9,6,7,8) 50.1736 calculate D2E/DX2 analytically ! ! D27 D(10,6,7,8) -68.8967 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000180 0.002192 0.000740 2 6 0 0.001154 0.008034 1.502632 3 6 0 1.096418 -0.003968 2.268820 4 6 0 1.092213 -0.012459 3.755159 5 6 0 1.280918 1.064097 4.523450 6 6 0 1.255082 1.045716 6.022319 7 8 0 2.467193 1.629342 6.502833 8 1 0 2.370106 1.759041 7.458639 9 1 0 0.384751 1.623226 6.380500 10 1 0 1.132392 0.011602 6.383259 11 1 0 1.454253 2.039074 4.068693 12 1 0 0.939971 -0.979409 4.241934 13 1 0 2.075760 -0.026021 1.784154 14 1 0 -0.977146 0.026559 1.985699 15 1 0 -0.534446 -0.872869 -0.393376 16 1 0 -0.511282 0.887786 -0.400193 17 1 0 1.018743 -0.012719 -0.401761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501904 0.000000 3 C 2.519120 1.336710 0.000000 4 C 3.910040 2.502940 1.486369 0.000000 5 C 4.819008 3.446507 2.501632 1.335985 0.000000 6 C 6.238841 4.803821 3.900739 2.507245 1.499204 7 O 7.142197 5.806203 4.740632 3.483646 2.375859 8 H 8.020182 6.644696 5.627140 4.299649 3.206963 9 H 6.593708 5.152629 4.478855 3.173071 2.136440 10 H 6.482171 5.010013 4.114625 2.628517 2.142124 11 H 4.776135 3.580684 2.746199 2.106696 1.089692 12 H 4.453591 3.059444 2.206612 1.093214 2.090793 13 H 2.736676 2.093897 1.092931 2.202819 3.053502 14 H 2.212650 1.091222 2.093025 2.723005 3.551833 15 H 1.098583 2.158171 3.240678 4.538355 5.587716 16 H 1.098461 2.158077 3.240919 4.544072 5.242646 17 H 1.095308 2.159312 2.671724 4.157569 5.048363 6 7 8 9 10 6 C 0.000000 7 O 1.428539 0.000000 8 H 1.953234 0.969440 0.000000 9 H 1.104213 2.086041 2.263286 0.000000 10 H 1.102145 2.100732 2.396230 1.776600 0.000000 11 H 2.200701 2.668139 3.522632 2.580933 3.093777 12 H 2.714811 3.774871 4.459998 3.414006 2.367361 13 H 4.447940 5.015912 5.955910 5.167777 4.695010 14 H 4.723963 5.902277 6.645198 4.870152 4.877387 15 H 6.931416 7.926449 8.775962 7.277418 7.034445 16 H 6.662856 7.554667 8.415624 6.879066 7.034528 17 H 6.514978 7.243465 8.170141 7.005521 6.786015 11 12 13 14 15 11 H 0.000000 12 H 3.066878 0.000000 13 H 3.141657 2.870478 0.000000 14 H 3.781638 3.126964 3.060003 0.000000 15 H 5.687214 4.865322 3.503137 2.581657 0.000000 16 H 5.015949 5.209788 3.507022 2.578996 1.760820 17 H 4.938065 4.743900 2.428103 3.112085 1.775478 16 17 16 H 0.000000 17 H 1.775356 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.720924 -0.205456 0.234489 2 6 0 2.322718 0.338185 0.162435 3 6 0 1.297556 -0.261241 -0.451181 4 6 0 -0.081415 0.287571 -0.532037 5 6 0 -1.096541 -0.084833 0.252623 6 6 0 -2.478670 0.490598 0.173812 7 8 0 -3.408141 -0.583836 0.024141 8 1 0 -4.298650 -0.217498 0.136409 9 1 0 -2.693233 1.055432 1.098048 10 1 0 -2.542325 1.201380 -0.666104 11 1 0 -0.946700 -0.843211 1.020633 12 1 0 -0.268941 1.036858 -1.305678 13 1 0 1.471232 -1.218110 -0.949916 14 1 0 2.151036 1.295268 0.657696 15 1 0 4.441626 0.488918 -0.218630 16 1 0 4.038393 -0.349932 1.276101 17 1 0 3.805265 -1.167368 -0.282532 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7039734 0.8001356 0.7927813 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 269.2011067926 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 125 RedAO= T EigKep= 3.39D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556254/Gau-24768.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) = -309.820233569 A.U. after 1 cycles NFock= 1 Conv=0.47D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 125 NOA= 27 NOB= 27 NVA= 98 NVB= 98 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 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=42408773. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.90D-15 1.85D-09 XBig12= 8.24D+01 5.23D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.90D-15 1.85D-09 XBig12= 7.37D+00 6.10D-01. 51 vectors produced by pass 2 Test12= 4.90D-15 1.85D-09 XBig12= 6.99D-02 3.74D-02. 51 vectors produced by pass 3 Test12= 4.90D-15 1.85D-09 XBig12= 1.35D-04 1.56D-03. 51 vectors produced by pass 4 Test12= 4.90D-15 1.85D-09 XBig12= 1.17D-07 4.28D-05. 24 vectors produced by pass 5 Test12= 4.90D-15 1.85D-09 XBig12= 6.15D-11 8.70D-07. 3 vectors produced by pass 6 Test12= 4.90D-15 1.85D-09 XBig12= 3.17D-14 2.52D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 282 with 54 vectors. Isotropic polarizability for W= 0.000000 69.66 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13878 -10.23201 -10.18650 -10.18524 -10.18173 Alpha occ. eigenvalues -- -10.18146 -10.18058 -1.01008 -0.80455 -0.76576 Alpha occ. eigenvalues -- -0.70147 -0.64397 -0.56313 -0.53971 -0.50383 Alpha occ. eigenvalues -- -0.47220 -0.44025 -0.42214 -0.41395 -0.40738 Alpha occ. eigenvalues -- -0.38001 -0.36236 -0.34633 -0.32177 -0.26971 Alpha occ. eigenvalues -- -0.25229 -0.23933 Alpha virt. eigenvalues -- 0.00879 0.02975 0.08840 0.12024 0.13153 Alpha virt. eigenvalues -- 0.13389 0.14195 0.17389 0.17830 0.18251 Alpha virt. eigenvalues -- 0.18272 0.18804 0.21974 0.25091 0.29487 Alpha virt. eigenvalues -- 0.34889 0.38659 0.38831 0.50730 0.52109 Alpha virt. eigenvalues -- 0.53871 0.54888 0.56803 0.58208 0.58878 Alpha virt. eigenvalues -- 0.62591 0.63582 0.65550 0.67358 0.72178 Alpha virt. eigenvalues -- 0.73780 0.74853 0.76944 0.78062 0.79374 Alpha virt. eigenvalues -- 0.82002 0.84776 0.86579 0.88240 0.88540 Alpha virt. eigenvalues -- 0.89529 0.90663 0.91587 0.91955 0.95383 Alpha virt. eigenvalues -- 0.98826 0.99610 1.03059 1.05221 1.17521 Alpha virt. eigenvalues -- 1.19783 1.21028 1.26794 1.32712 1.38813 Alpha virt. eigenvalues -- 1.40377 1.43641 1.54278 1.59800 1.61375 Alpha virt. eigenvalues -- 1.65852 1.74522 1.76323 1.77893 1.81051 Alpha virt. eigenvalues -- 1.84791 1.88980 1.92068 1.94101 2.00417 Alpha virt. eigenvalues -- 2.04072 2.06783 2.09524 2.14989 2.18649 Alpha virt. eigenvalues -- 2.24568 2.25644 2.30812 2.32355 2.38362 Alpha virt. eigenvalues -- 2.39207 2.44373 2.46858 2.51633 2.54757 Alpha virt. eigenvalues -- 2.69675 2.78071 2.82731 2.87295 2.91013 Alpha virt. eigenvalues -- 3.02087 3.71408 4.12397 4.15605 4.26706 Alpha virt. eigenvalues -- 4.31634 4.40799 4.49317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100021 0.366780 -0.025982 0.005243 0.000022 0.000002 2 C 0.366780 4.818896 0.690760 -0.031848 -0.003704 0.000006 3 C -0.025982 0.690760 4.898160 0.375022 -0.032723 0.004709 4 C 0.005243 -0.031848 0.375022 4.921776 0.660450 -0.016788 5 C 0.000022 -0.003704 -0.032723 0.660450 4.868872 0.379163 6 C 0.000002 0.000006 0.004709 -0.016788 0.379163 4.854196 7 O 0.000000 -0.000000 -0.000082 0.000281 -0.046088 0.229321 8 H -0.000000 0.000000 0.000006 -0.000090 0.006099 -0.018441 9 H -0.000000 0.000013 -0.000201 -0.000798 -0.033668 0.353089 10 H 0.000000 -0.000005 0.000210 -0.002326 -0.051348 0.360256 11 H -0.000033 0.000924 -0.005843 -0.047976 0.361639 -0.051295 12 H -0.000136 -0.002552 -0.048551 0.358996 -0.046376 -0.012235 13 H -0.011754 -0.044993 0.361614 -0.049152 -0.002654 -0.000115 14 H -0.056472 0.367029 -0.050263 -0.007001 0.001023 -0.000029 15 H 0.367029 -0.030360 -0.000783 -0.000220 -0.000003 0.000000 16 H 0.368042 -0.030597 -0.000704 -0.000065 0.000007 -0.000000 17 H 0.373648 -0.035876 -0.005720 0.000104 -0.000001 -0.000000 7 8 9 10 11 12 1 C 0.000000 -0.000000 -0.000000 0.000000 -0.000033 -0.000136 2 C -0.000000 0.000000 0.000013 -0.000005 0.000924 -0.002552 3 C -0.000082 0.000006 -0.000201 0.000210 -0.005843 -0.048551 4 C 0.000281 -0.000090 -0.000798 -0.002326 -0.047976 0.358996 5 C -0.046088 0.006099 -0.033668 -0.051348 0.361639 -0.046376 6 C 0.229321 -0.018441 0.353089 0.360256 -0.051295 -0.012235 7 O 8.278987 0.226136 -0.040997 -0.037793 0.003293 0.000064 8 H 0.226136 0.405165 -0.005883 -0.002206 -0.000187 -0.000015 9 H -0.040997 -0.005883 0.661435 -0.055997 -0.002990 0.000183 10 H -0.037793 -0.002206 -0.055997 0.650468 0.005806 0.008656 11 H 0.003293 -0.000187 -0.002990 0.005806 0.592084 0.006596 12 H 0.000064 -0.000015 0.000183 0.008656 0.006596 0.597417 13 H 0.000005 -0.000000 -0.000005 0.000011 0.000928 0.003401 14 H 0.000000 -0.000000 -0.000004 0.000004 0.000123 0.000957 15 H -0.000000 0.000000 0.000000 0.000000 0.000001 0.000026 16 H 0.000000 -0.000000 0.000000 -0.000000 -0.000002 -0.000005 17 H 0.000000 -0.000000 -0.000000 0.000000 0.000001 0.000003 13 14 15 16 17 1 C -0.011754 -0.056472 0.367029 0.368042 0.373648 2 C -0.044993 0.367029 -0.030360 -0.030597 -0.035876 3 C 0.361614 -0.050263 -0.000783 -0.000704 -0.005720 4 C -0.049152 -0.007001 -0.000220 -0.000065 0.000104 5 C -0.002654 0.001023 -0.000003 0.000007 -0.000001 6 C -0.000115 -0.000029 0.000000 -0.000000 -0.000000 7 O 0.000005 0.000000 -0.000000 0.000000 0.000000 8 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 9 H -0.000005 -0.000004 0.000000 0.000000 -0.000000 10 H 0.000011 0.000004 0.000000 -0.000000 0.000000 11 H 0.000928 0.000123 0.000001 -0.000002 0.000001 12 H 0.003401 0.000957 0.000026 -0.000005 0.000003 13 H 0.593444 0.006888 0.000181 0.000153 0.007469 14 H 0.006888 0.610926 -0.000597 -0.000780 0.004729 15 H 0.000181 -0.000597 0.574895 -0.036607 -0.028505 16 H 0.000153 -0.000780 -0.036607 0.572927 -0.028324 17 H 0.007469 0.004729 -0.028505 -0.028324 0.559628 Mulliken charges: 1 1 C -0.486410 2 C -0.064471 3 C -0.159627 4 C -0.165609 5 C -0.060709 6 C -0.081840 7 O -0.613127 8 H 0.389416 9 H 0.125822 10 H 0.124264 11 H 0.136932 12 H 0.133571 13 H 0.134579 14 H 0.123467 15 H 0.154942 16 H 0.155956 17 H 0.152845 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022667 2 C 0.058996 3 C -0.025048 4 C -0.032038 5 C 0.076223 6 C 0.168245 7 O -0.223711 APT charges: 1 1 C 0.072070 2 C 0.050712 3 C 0.002661 4 C 0.060198 5 C -0.065460 6 C 0.622086 7 O -0.606968 8 H 0.219581 9 H -0.126943 10 H -0.091360 11 H 0.011419 12 H -0.024808 13 H -0.023318 14 H -0.007929 15 H -0.039644 16 H -0.034086 17 H -0.018210 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019870 2 C 0.042782 3 C -0.020658 4 C 0.035390 5 C -0.054041 6 C 0.403783 7 O -0.387387 Electronic spatial extent (au): = 1446.7679 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1384 Y= 1.4898 Z= 0.4242 Tot= 1.5552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2509 YY= -43.6771 ZZ= -43.4110 XY= -5.1650 XZ= -1.1346 YZ= -0.0867 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1954 YY= -3.2308 ZZ= -2.9646 XY= -5.1650 XZ= -1.1346 YZ= -0.0867 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -52.6984 YYY= -1.6742 ZZZ= 1.4378 XYY= -0.1891 XXY= 15.1637 XXZ= 7.9144 XZZ= -5.4496 YZZ= -0.3008 YYZ= -0.5851 XYZ= 2.3075 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1365.0769 YYYY= -112.5852 ZZZZ= -96.2692 XXXY= -32.7821 XXXZ= -16.9973 YYYX= 3.6004 YYYZ= 1.0111 ZZZX= 1.5911 ZZZY= -1.2831 XXYY= -305.3408 XXZZ= -295.3499 YYZZ= -33.0688 XXYZ= 2.1566 YYXZ= -1.4257 ZZXY= -0.4429 N-N= 2.692011067926D+02 E-N=-1.258530674000D+03 KE= 3.068620829302D+02 Exact polarizability: 104.710 1.578 53.326 -0.743 0.186 50.949 Approx polarizability: 125.007 9.132 78.312 -1.923 0.842 77.132 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 --- -168.3900 -4.7003 -1.8074 -0.0006 0.0007 0.0007 Low frequencies --- 2.2514 83.3957 99.7494 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 10.4467107 7.0053561 59.6458747 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 -- -168.3896 83.3957 99.7492 Red. masses -- 1.7821 3.5236 3.5361 Frc consts -- 0.0298 0.0144 0.0207 IR Inten -- 0.7224 0.1830 2.9114 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.02 -0.05 0.13 0.05 0.21 0.00 2 6 0.07 0.07 -0.11 0.00 0.00 0.04 -0.05 -0.03 0.03 3 6 -0.01 -0.03 0.11 0.04 0.08 -0.09 0.04 -0.12 -0.03 4 6 0.03 0.06 0.09 0.04 0.11 -0.10 0.01 -0.18 -0.01 5 6 -0.04 -0.09 -0.07 0.00 -0.08 -0.24 -0.00 -0.21 -0.04 6 6 -0.02 -0.02 0.01 0.01 -0.03 -0.08 0.08 0.00 0.06 7 8 -0.05 0.02 -0.03 -0.06 -0.01 0.25 -0.13 0.19 -0.02 8 1 -0.04 0.03 -0.01 -0.03 0.05 0.33 -0.05 0.35 0.07 9 1 0.03 -0.08 0.06 0.21 0.10 -0.12 0.22 -0.06 0.13 10 1 -0.02 0.04 0.06 -0.11 -0.14 -0.16 0.17 0.11 0.14 11 1 -0.12 -0.28 -0.24 -0.02 -0.25 -0.40 -0.05 -0.27 -0.10 12 1 0.14 0.30 0.30 0.10 0.30 0.07 0.02 -0.10 0.06 13 1 -0.13 -0.21 0.43 0.05 0.11 -0.15 0.16 -0.05 -0.12 14 1 0.16 0.22 -0.38 -0.01 -0.04 0.11 -0.20 -0.09 0.10 15 1 0.08 -0.14 -0.13 0.05 -0.03 0.30 -0.08 0.38 0.08 16 1 0.02 0.15 0.01 -0.15 -0.19 0.15 0.06 0.18 -0.01 17 1 -0.04 -0.11 0.15 0.00 0.00 0.03 0.23 0.27 -0.08 4 5 6 A A A Frequencies -- 135.3693 201.6552 261.2532 Red. masses -- 2.5365 1.1305 1.1094 Frc consts -- 0.0274 0.0271 0.0446 IR Inten -- 6.9818 0.0986 113.4744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.02 0.17 -0.00 -0.00 0.02 0.02 0.00 -0.01 2 6 -0.06 0.04 -0.12 0.02 0.04 -0.08 0.01 -0.01 0.02 3 6 -0.03 -0.02 -0.12 -0.00 -0.02 0.02 0.00 -0.02 0.03 4 6 -0.02 -0.01 -0.12 -0.00 -0.02 0.02 0.01 -0.00 -0.01 5 6 0.06 0.01 -0.01 -0.00 0.01 0.03 -0.01 0.03 -0.01 6 6 0.06 -0.00 0.17 -0.00 0.01 -0.01 -0.02 0.01 -0.01 7 8 0.08 0.01 -0.05 0.00 -0.00 0.00 -0.01 0.00 -0.06 8 1 0.07 -0.05 0.13 -0.00 0.00 -0.06 0.03 -0.20 0.96 9 1 0.08 -0.23 0.32 -0.02 0.03 -0.02 -0.02 -0.04 0.01 10 1 0.01 0.19 0.34 0.01 -0.02 -0.02 -0.05 0.05 0.02 11 1 0.17 0.00 -0.03 -0.01 0.03 0.06 -0.01 0.06 0.01 12 1 -0.07 -0.01 -0.11 -0.01 -0.04 -0.00 0.03 -0.04 -0.05 13 1 -0.04 -0.10 0.04 -0.03 -0.08 0.12 0.00 -0.02 0.05 14 1 -0.08 0.12 -0.28 0.04 0.08 -0.16 0.02 0.00 -0.00 15 1 0.01 -0.15 0.15 0.13 0.20 0.54 0.00 0.03 0.01 16 1 -0.27 0.17 0.25 -0.28 -0.50 0.04 0.03 -0.04 -0.02 17 1 -0.07 -0.12 0.37 0.12 0.23 -0.41 0.03 0.03 -0.05 7 8 9 A A A Frequencies -- 279.7748 347.7328 358.2685 Red. masses -- 2.9073 3.3139 2.4443 Frc consts -- 0.1341 0.2361 0.1849 IR Inten -- 4.4221 1.3473 6.9070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 0.00 0.20 0.03 0.12 -0.09 0.01 0.02 2 6 0.09 0.17 -0.01 0.13 -0.12 -0.14 -0.07 -0.00 -0.08 3 6 0.07 0.19 -0.02 0.05 -0.00 -0.17 -0.04 0.01 -0.11 4 6 -0.03 -0.08 -0.01 -0.01 0.05 0.08 -0.01 0.02 0.17 5 6 0.04 -0.10 0.09 -0.05 0.07 0.09 0.02 -0.09 0.13 6 6 0.03 -0.10 -0.02 -0.13 -0.02 0.01 0.10 0.02 -0.12 7 8 -0.15 0.05 -0.03 -0.15 -0.03 -0.01 0.10 0.03 -0.01 8 1 -0.07 0.20 0.12 -0.13 0.00 -0.02 0.11 -0.04 0.31 9 1 0.05 -0.03 -0.06 -0.20 -0.00 -0.02 -0.02 0.27 -0.30 10 1 0.16 -0.13 -0.05 -0.12 -0.04 -0.02 0.28 -0.19 -0.31 11 1 0.15 0.10 0.27 -0.05 0.10 0.11 -0.12 -0.23 0.02 12 1 -0.24 -0.31 -0.18 -0.07 0.03 0.07 -0.09 0.19 0.35 13 1 0.17 0.22 -0.04 -0.07 0.07 -0.35 -0.08 0.06 -0.22 14 1 0.19 0.16 0.04 0.06 -0.19 -0.03 -0.14 -0.06 0.00 15 1 0.17 -0.34 -0.06 0.19 0.07 0.15 -0.05 -0.04 0.01 16 1 -0.05 -0.12 0.01 -0.01 0.28 0.21 -0.17 0.11 0.06 17 1 -0.28 -0.18 0.08 0.47 -0.06 0.32 -0.06 -0.04 0.12 10 11 12 A A A Frequencies -- 502.6211 584.3331 761.9519 Red. masses -- 3.0921 3.2585 1.6943 Frc consts -- 0.4602 0.6555 0.5796 IR Inten -- 13.1245 1.7856 0.8145 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.01 -0.16 0.02 -0.03 -0.02 0.02 -0.03 2 6 -0.07 -0.10 0.02 -0.04 0.10 -0.01 0.02 0.01 -0.11 3 6 -0.09 -0.04 0.04 0.17 -0.14 -0.07 -0.07 -0.04 0.14 4 6 0.06 0.20 -0.03 0.22 -0.04 0.10 0.04 0.05 0.09 5 6 0.19 0.06 0.06 0.07 0.14 0.02 -0.03 -0.02 -0.09 6 6 0.11 -0.18 -0.03 -0.08 0.00 0.01 0.04 -0.03 -0.03 7 8 -0.15 0.00 -0.02 -0.11 -0.04 -0.00 0.02 0.01 0.01 8 1 -0.02 0.31 0.02 -0.09 0.02 -0.02 0.03 0.05 -0.01 9 1 0.08 -0.08 -0.10 -0.13 -0.07 0.04 0.21 -0.16 0.10 10 1 0.20 -0.24 -0.08 -0.18 0.02 0.04 -0.07 0.10 0.09 11 1 0.49 0.18 0.12 -0.05 0.02 -0.07 0.04 0.23 0.14 12 1 0.02 0.08 -0.13 0.42 0.13 0.20 0.06 -0.30 -0.26 13 1 -0.29 -0.17 0.21 0.34 -0.03 -0.22 -0.03 0.27 -0.45 14 1 -0.04 0.01 -0.18 -0.27 -0.00 0.09 -0.07 -0.22 0.31 15 1 -0.19 0.18 -0.01 0.00 -0.17 -0.06 0.14 -0.08 0.10 16 1 0.04 0.04 -0.04 -0.16 -0.08 -0.04 -0.31 0.11 0.07 17 1 0.10 0.08 -0.08 -0.42 -0.00 -0.03 0.03 -0.06 0.13 13 14 15 A A A Frequencies -- 834.8154 936.3806 966.6484 Red. masses -- 1.8249 1.6301 1.7257 Frc consts -- 0.7493 0.8421 0.9500 IR Inten -- 1.4605 13.9519 8.8318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.00 0.02 0.14 0.04 0.05 -0.05 0.00 -0.01 2 6 -0.01 -0.05 0.05 -0.06 0.06 0.01 0.03 -0.02 -0.00 3 6 0.06 0.05 -0.12 -0.01 -0.10 -0.04 0.04 -0.03 0.03 4 6 0.07 0.05 0.15 -0.04 0.09 0.02 0.04 0.08 -0.00 5 6 -0.05 -0.07 -0.07 -0.03 -0.03 -0.01 0.04 -0.12 -0.02 6 6 -0.01 0.01 -0.04 -0.01 -0.02 0.01 -0.11 0.08 0.11 7 8 0.02 0.01 0.01 0.02 0.02 -0.00 0.01 0.02 -0.02 8 1 -0.00 -0.04 -0.02 0.01 -0.01 0.00 -0.14 -0.33 -0.04 9 1 0.19 -0.17 0.13 -0.00 0.04 -0.02 -0.31 0.45 -0.17 10 1 -0.17 0.18 0.11 0.05 -0.05 -0.02 0.16 -0.23 -0.18 11 1 -0.10 0.32 0.32 0.09 0.07 0.06 0.34 -0.14 -0.09 12 1 -0.16 -0.38 -0.21 -0.11 -0.07 -0.12 -0.03 -0.26 -0.32 13 1 -0.15 -0.17 0.24 -0.09 -0.08 -0.11 0.07 0.05 -0.11 14 1 0.05 0.15 -0.33 -0.44 0.04 -0.07 0.08 0.03 -0.08 15 1 -0.22 0.13 -0.06 0.36 -0.32 -0.12 -0.09 0.06 0.01 16 1 0.13 -0.01 -0.04 0.32 -0.35 -0.06 -0.07 0.05 0.00 17 1 -0.01 0.06 -0.08 -0.43 0.05 -0.08 0.01 0.00 0.00 16 17 18 A A A Frequencies -- 994.1739 1014.0478 1053.4960 Red. masses -- 1.1054 1.0917 6.0023 Frc consts -- 0.6437 0.6614 3.9250 IR Inten -- 29.5290 22.4592 50.7805 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.03 -0.00 -0.01 0.02 0.09 -0.02 0.01 2 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 -0.08 0.02 -0.01 3 6 0.02 0.01 -0.04 -0.01 -0.02 0.03 -0.13 0.07 0.01 4 6 -0.00 -0.00 -0.02 -0.02 -0.03 -0.02 0.08 -0.05 0.01 5 6 -0.00 -0.05 -0.03 -0.02 -0.05 -0.04 0.12 -0.08 -0.01 6 6 -0.02 0.02 0.02 -0.01 0.01 0.01 0.22 0.41 0.01 7 8 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.22 -0.27 -0.02 8 1 -0.03 -0.08 -0.01 -0.02 -0.05 -0.00 -0.24 -0.27 -0.05 9 1 -0.02 0.08 -0.02 0.02 0.04 -0.00 0.21 0.20 0.09 10 1 0.01 -0.04 -0.04 -0.01 -0.03 -0.03 0.13 0.41 0.06 11 1 0.20 0.31 0.29 0.23 0.42 0.38 -0.08 -0.00 0.10 12 1 0.06 0.21 0.17 0.14 0.38 0.34 0.00 -0.09 0.00 13 1 -0.10 -0.26 0.45 0.12 0.20 -0.34 -0.28 0.07 -0.04 14 1 -0.13 -0.29 0.51 0.10 0.18 -0.31 -0.15 0.02 -0.03 15 1 0.11 -0.06 0.03 -0.08 0.05 -0.02 0.12 -0.07 -0.01 16 1 -0.15 0.05 0.02 0.09 -0.02 -0.01 0.10 -0.07 -0.00 17 1 -0.01 -0.02 0.03 0.02 0.01 -0.02 0.04 -0.02 0.01 19 20 21 A A A Frequencies -- 1080.1599 1102.4498 1120.9743 Red. masses -- 1.5275 3.6640 2.2993 Frc consts -- 1.0501 2.6238 1.7023 IR Inten -- 0.1089 43.1723 14.6113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.13 -0.13 0.08 0.01 0.06 -0.08 -0.02 2 6 0.03 0.07 -0.13 0.18 -0.07 0.00 -0.11 0.08 0.02 3 6 -0.01 -0.01 0.03 0.17 -0.12 0.02 -0.02 0.02 -0.06 4 6 0.00 -0.00 0.00 -0.17 0.13 -0.03 0.04 -0.04 0.08 5 6 0.00 0.00 0.00 -0.16 0.04 -0.02 -0.14 0.09 -0.11 6 6 -0.00 0.00 0.00 0.19 0.05 0.06 0.09 -0.05 0.15 7 8 0.00 0.00 -0.00 -0.05 -0.11 -0.02 -0.01 -0.03 -0.04 8 1 -0.00 -0.00 -0.00 0.09 0.26 0.05 0.12 0.26 0.06 9 1 -0.00 0.00 -0.00 0.11 0.13 -0.02 -0.04 0.33 -0.12 10 1 0.00 -0.00 -0.00 0.35 -0.08 -0.04 0.29 -0.43 -0.17 11 1 0.00 -0.01 -0.01 -0.24 0.12 0.06 -0.07 0.16 -0.05 12 1 0.01 -0.01 -0.01 -0.35 0.07 -0.05 0.34 -0.14 -0.10 13 1 -0.00 0.02 -0.03 0.29 -0.08 -0.03 0.08 -0.03 0.09 14 1 -0.09 -0.17 0.31 0.21 -0.09 0.04 -0.04 0.11 -0.01 15 1 -0.51 0.22 -0.22 -0.10 0.01 -0.05 -0.02 0.07 0.07 16 1 0.60 -0.06 -0.07 -0.11 -0.01 -0.01 0.03 0.09 0.01 17 1 0.07 0.14 -0.26 -0.36 0.10 -0.05 0.38 -0.09 0.04 22 23 24 A A A Frequencies -- 1139.6195 1243.7830 1260.2785 Red. masses -- 2.0097 1.0978 1.1469 Frc consts -- 1.5378 1.0006 1.0733 IR Inten -- 0.1681 18.9966 66.5797 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.11 -0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.10 0.13 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.06 -0.13 -0.01 0.00 -0.01 0.01 -0.01 -0.00 0.02 4 6 -0.06 0.12 -0.01 0.01 0.00 -0.01 0.04 0.01 -0.02 5 6 0.02 -0.05 0.04 0.04 0.02 0.01 0.05 -0.05 -0.02 6 6 -0.00 0.03 -0.07 0.00 -0.02 0.05 -0.01 0.03 0.04 7 8 -0.01 -0.01 0.02 -0.01 0.02 -0.04 0.02 -0.03 -0.02 8 1 -0.03 -0.06 -0.01 -0.13 -0.27 -0.06 0.29 0.60 0.10 9 1 0.03 -0.15 0.05 0.63 0.28 0.02 -0.35 0.06 -0.05 10 1 -0.05 0.20 0.08 -0.42 -0.30 -0.13 -0.48 -0.13 -0.06 11 1 0.02 -0.01 0.07 -0.27 -0.01 0.04 -0.20 0.03 0.11 12 1 -0.33 0.04 -0.02 -0.24 0.03 0.08 -0.30 0.01 0.06 13 1 0.54 -0.07 0.06 0.00 0.00 -0.01 -0.07 0.01 -0.03 14 1 -0.01 0.10 0.11 -0.03 -0.00 0.00 -0.04 -0.01 0.00 15 1 -0.06 0.12 0.13 0.00 0.00 0.01 0.00 0.00 0.01 16 1 -0.06 0.19 0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 17 1 0.55 -0.14 0.08 0.01 -0.00 0.00 0.01 -0.00 0.00 25 26 27 A A A Frequencies -- 1309.5335 1329.4353 1342.1747 Red. masses -- 1.2075 1.2617 1.2528 Frc consts -- 1.2201 1.3138 1.3297 IR Inten -- 8.7270 10.6198 2.6051 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.03 -0.01 -0.03 -0.02 -0.00 0.02 0.01 2 6 -0.03 -0.04 -0.03 0.04 0.04 0.03 -0.02 0.07 0.03 3 6 -0.06 0.00 -0.04 0.06 -0.02 0.00 -0.03 -0.09 -0.05 4 6 -0.04 -0.00 0.06 -0.05 -0.06 0.06 0.03 -0.01 0.01 5 6 -0.01 -0.00 0.01 -0.03 0.05 -0.02 0.02 0.02 -0.03 6 6 -0.00 0.03 -0.01 0.00 0.03 -0.02 0.00 -0.01 0.01 7 8 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.00 0.01 0.01 8 1 0.09 0.19 0.03 0.05 0.11 0.02 -0.04 -0.09 -0.01 9 1 0.19 0.06 0.02 0.17 0.05 0.01 -0.09 -0.02 -0.01 10 1 -0.34 -0.03 -0.04 -0.16 0.02 -0.01 0.10 0.00 0.01 11 1 0.43 -0.06 -0.14 0.68 -0.07 -0.29 -0.06 0.04 0.01 12 1 0.18 -0.07 -0.05 -0.27 -0.03 0.14 -0.22 -0.01 0.07 13 1 0.51 -0.00 0.16 -0.41 -0.04 -0.12 -0.40 -0.10 -0.17 14 1 0.42 -0.02 0.10 -0.21 0.03 -0.04 0.77 0.09 0.28 15 1 0.07 -0.08 -0.07 -0.06 0.07 0.06 0.06 -0.04 0.00 16 1 0.06 -0.12 -0.01 -0.04 0.10 0.01 0.06 -0.03 -0.01 17 1 -0.12 0.05 -0.01 0.06 -0.03 0.00 -0.03 0.03 0.01 28 29 30 A A A Frequencies -- 1344.4374 1441.0024 1468.8790 Red. masses -- 1.3530 1.2520 1.4461 Frc consts -- 1.4409 1.5318 1.8383 IR Inten -- 4.1826 1.4196 24.7585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 -0.14 0.05 -0.01 -0.01 -0.00 -0.00 2 6 0.02 0.05 0.04 0.02 -0.01 -0.00 0.01 -0.00 0.00 3 6 0.05 -0.03 -0.03 0.01 0.01 0.01 0.01 0.00 -0.01 4 6 -0.06 0.05 -0.04 0.00 -0.00 -0.00 -0.04 -0.01 0.02 5 6 -0.02 -0.07 0.09 -0.00 0.00 0.00 -0.02 0.01 -0.02 6 6 -0.00 0.02 -0.01 -0.01 0.00 0.00 0.18 -0.01 0.00 7 8 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.02 0.06 0.01 8 1 0.07 0.14 0.02 0.01 0.02 0.00 -0.22 -0.43 -0.08 9 1 0.19 0.03 0.03 0.02 0.01 0.00 -0.56 -0.20 -0.07 10 1 -0.28 -0.03 -0.02 0.03 0.01 0.00 -0.57 -0.15 -0.03 11 1 -0.08 -0.08 0.10 0.01 -0.00 -0.00 0.07 0.01 -0.04 12 1 0.72 0.01 -0.27 -0.02 0.00 0.01 0.08 -0.03 -0.02 13 1 -0.41 -0.06 -0.13 -0.02 0.01 0.00 0.01 -0.00 0.01 14 1 0.06 0.06 0.04 -0.05 -0.02 -0.03 -0.03 0.00 -0.02 15 1 -0.02 0.04 0.05 0.41 -0.37 0.19 0.02 -0.01 0.02 16 1 -0.00 0.07 -0.00 0.52 -0.14 -0.22 0.03 0.01 -0.01 17 1 0.05 -0.02 0.01 0.52 0.01 0.15 0.02 -0.00 0.01 31 32 33 A A A Frequencies -- 1509.1781 1521.1973 1540.4093 Red. masses -- 1.0454 1.0560 1.0901 Frc consts -- 1.4029 1.4398 1.5240 IR Inten -- 5.5260 7.2183 1.3581 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.05 -0.01 -0.05 -0.03 0.00 -0.00 -0.00 2 6 0.00 0.01 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.03 -0.00 -0.01 0.00 0.00 -0.00 4 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.08 -0.00 7 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.00 9 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 0.59 -0.39 10 1 0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.14 0.50 0.46 11 1 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 0.02 0.02 12 1 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 0.01 0.01 13 1 -0.00 -0.01 0.01 0.08 -0.00 0.02 0.00 -0.00 0.00 14 1 -0.01 -0.02 0.04 0.01 -0.01 -0.00 0.00 0.00 -0.00 15 1 -0.19 0.39 0.23 0.19 0.17 0.58 0.00 0.00 0.01 16 1 0.17 -0.43 -0.14 0.36 0.53 -0.04 0.01 0.01 -0.00 17 1 -0.17 -0.34 0.61 -0.41 -0.01 -0.12 -0.00 -0.00 -0.00 34 35 36 A A A Frequencies -- 1727.9227 1761.0185 2968.0335 Red. masses -- 5.6869 6.9509 1.0621 Frc consts -- 10.0040 12.7004 5.5126 IR Inten -- 1.7824 4.9524 67.6933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 2 6 0.30 0.10 0.14 0.30 0.11 0.14 -0.00 0.00 0.00 3 6 -0.24 -0.10 -0.14 -0.35 -0.09 -0.13 0.00 -0.00 -0.00 4 6 -0.24 -0.05 0.17 0.35 0.05 -0.15 -0.00 0.00 -0.00 5 6 0.30 0.05 -0.17 -0.30 -0.05 0.17 0.00 -0.00 0.00 6 6 -0.06 -0.00 0.02 0.05 -0.01 -0.02 0.02 -0.05 -0.04 7 8 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 1 0.01 0.02 0.00 -0.01 -0.02 -0.00 0.00 -0.01 0.00 9 1 -0.05 0.05 -0.02 0.07 -0.04 0.02 -0.19 0.45 0.79 10 1 0.16 0.01 0.00 -0.13 -0.00 0.01 -0.01 0.22 -0.30 11 1 -0.33 0.16 0.01 0.30 -0.13 0.03 -0.00 0.01 -0.01 12 1 0.29 -0.13 0.01 -0.26 0.09 -0.03 0.00 -0.01 0.01 13 1 0.27 -0.13 0.02 0.26 -0.10 -0.00 0.00 0.00 0.00 14 1 -0.35 0.13 -0.05 -0.32 0.12 -0.00 0.00 -0.00 -0.00 15 1 -0.12 0.02 -0.10 -0.09 0.02 -0.08 -0.00 -0.00 0.00 16 1 -0.14 -0.04 0.01 -0.14 -0.03 0.01 -0.00 0.00 -0.00 17 1 0.16 -0.01 0.04 0.14 -0.01 0.03 -0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3006.5868 3030.8547 3076.9328 Red. masses -- 1.0991 1.0374 1.1000 Frc consts -- 5.8537 5.6145 6.1360 IR Inten -- 60.9705 37.4058 26.0434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.05 0.00 -0.01 0.02 0.04 -0.08 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 6 -0.00 0.03 -0.08 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 1 -0.08 0.19 0.29 -0.00 0.00 0.00 -0.00 0.00 0.00 10 1 0.07 -0.59 0.72 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 -0.00 0.03 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 1 -0.01 0.02 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 -0.00 0.00 -0.00 -0.00 0.02 0.01 0.00 -0.00 -0.00 14 1 0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.00 0.00 0.00 15 1 0.00 0.00 -0.00 0.41 0.42 -0.28 -0.46 -0.45 0.28 16 1 -0.00 0.00 -0.00 0.17 -0.08 0.60 0.21 -0.08 0.68 17 1 -0.00 0.00 0.00 0.02 -0.37 -0.20 0.01 -0.00 -0.02 40 41 42 A A A Frequencies -- 3114.7916 3115.2452 3120.0861 Red. masses -- 1.0938 1.0921 1.0883 Frc consts -- 6.2526 6.2443 6.2422 IR Inten -- 17.7967 20.2894 16.5631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.04 -0.01 -0.05 -0.03 -0.00 -0.01 -0.01 2 6 -0.00 0.02 0.01 -0.00 0.01 0.00 0.00 0.01 0.01 3 6 -0.00 -0.01 -0.00 -0.00 0.03 0.01 0.01 -0.07 -0.04 4 6 0.01 -0.04 0.04 -0.01 0.04 -0.04 -0.00 0.02 -0.02 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 1 -0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 11 1 0.00 -0.02 0.02 -0.01 0.03 -0.03 0.00 -0.01 0.01 12 1 -0.10 0.43 -0.44 0.12 -0.48 0.50 0.06 -0.23 0.24 13 1 -0.01 0.08 0.04 0.06 -0.31 -0.16 -0.14 0.81 0.42 14 1 0.04 -0.22 -0.11 0.01 -0.09 -0.05 0.02 -0.12 -0.06 15 1 0.13 0.12 -0.10 0.11 0.11 -0.08 0.01 0.01 -0.01 16 1 0.06 -0.04 0.21 0.05 -0.03 0.17 0.00 -0.00 0.02 17 1 -0.05 0.59 0.32 -0.04 0.48 0.26 -0.01 0.11 0.06 43 44 45 A A A Frequencies -- 3146.6843 3167.4480 3744.9534 Red. masses -- 1.0895 1.0895 1.0663 Frc consts -- 6.3562 6.4399 8.8112 IR Inten -- 37.0766 15.4055 7.0406 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 6 0.01 -0.07 -0.04 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 -0.01 0.06 -0.06 -0.00 -0.00 0.00 6 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 7 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.06 0.02 0.01 8 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.92 -0.37 -0.12 9 1 -0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 -0.00 10 1 -0.00 0.00 -0.00 0.00 -0.02 0.03 0.00 0.00 0.00 11 1 -0.00 0.00 -0.00 0.14 -0.69 0.70 0.00 0.00 0.00 12 1 -0.01 0.03 -0.03 0.01 -0.03 0.04 -0.00 -0.00 0.00 13 1 -0.02 0.10 0.05 0.01 -0.02 -0.01 -0.00 -0.00 -0.00 14 1 -0.15 0.83 0.43 -0.00 0.01 0.00 0.00 -0.00 -0.00 15 1 0.06 0.05 -0.04 0.00 0.00 -0.00 -0.00 0.00 0.00 16 1 0.03 -0.02 0.09 0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 1 -0.02 0.21 0.11 0.00 0.00 0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 98.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 131.694740 2255.544072 2276.467848 X 0.999930 -0.011750 0.001348 Y 0.011771 0.999792 -0.016652 Z -0.001152 0.016667 0.999860 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.65769 0.03840 0.03805 Rotational constants (GHZ): 13.70397 0.80014 0.79278 1 imaginary frequencies ignored. Zero-point vibrational energy 383700.6 (Joules/Mol) 91.70665 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 119.99 143.52 194.77 290.14 375.89 (Kelvin) 402.53 500.31 515.47 723.16 840.73 1096.28 1201.11 1347.24 1390.79 1430.39 1458.99 1515.75 1554.11 1586.18 1612.83 1639.66 1789.53 1813.26 1884.13 1912.76 1931.09 1934.35 2073.28 2113.39 2171.37 2188.66 2216.31 2486.10 2533.71 4270.34 4325.81 4360.72 4427.02 4481.49 4482.14 4489.11 4527.38 4557.25 5388.15 Zero-point correction= 0.146144 (Hartree/Particle) Thermal correction to Energy= 0.154271 Thermal correction to Enthalpy= 0.155216 Thermal correction to Gibbs Free Energy= 0.113441 Sum of electronic and zero-point Energies= -309.674090 Sum of electronic and thermal Energies= -309.665962 Sum of electronic and thermal Enthalpies= -309.665018 Sum of electronic and thermal Free Energies= -309.706793 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 96.807 28.188 87.923 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.660 Rotational 0.889 2.981 28.005 Vibrational 95.029 22.226 20.258 Vibration 1 0.600 1.961 3.809 Vibration 2 0.604 1.949 3.459 Vibration 3 0.613 1.918 2.868 Vibration 4 0.639 1.838 2.118 Vibration 5 0.669 1.744 1.653 Vibration 6 0.680 1.711 1.535 Vibration 7 0.725 1.580 1.176 Vibration 8 0.733 1.558 1.130 Vibration 9 0.858 1.244 0.652 Vibration 10 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.662152D-52 -52.179043 -120.146685 Total V=0 0.110256D+16 15.042404 34.636415 Vib (Bot) 0.589240D-65 -65.229708 -150.196953 Vib (Bot) 1 0.246815D+01 0.392371 0.903468 Vib (Bot) 2 0.205753D+01 0.313347 0.721508 Vib (Bot) 3 0.150393D+01 0.177226 0.408079 Vib (Bot) 4 0.988164D+00 -0.005171 -0.011906 Vib (Bot) 5 0.743002D+00 -0.129010 -0.297057 Vib (Bot) 6 0.687283D+00 -0.162865 -0.375010 Vib (Bot) 7 0.531357D+00 -0.274614 -0.632322 Vib (Bot) 8 0.512189D+00 -0.290569 -0.669061 Vib (Bot) 9 0.326230D+00 -0.486476 -1.120153 Vib (Bot) 10 0.259647D+00 -0.585618 -1.348434 Vib (V=0) 0.981157D+02 1.991739 4.586148 Vib (V=0) 1 0.301828D+01 0.479760 1.104688 Vib (V=0) 2 0.261741D+01 0.417873 0.962187 Vib (V=0) 3 0.208486D+01 0.319078 0.734703 Vib (V=0) 4 0.160746D+01 0.206140 0.474656 Vib (V=0) 5 0.139557D+01 0.144753 0.333305 Vib (V=0) 6 0.134992D+01 0.130307 0.300042 Vib (V=0) 7 0.122962D+01 0.089770 0.206702 Vib (V=0) 8 0.121578D+01 0.084854 0.195384 Vib (V=0) 9 0.109701D+01 0.040212 0.092592 Vib (V=0) 10 0.106340D+01 0.026695 0.061469 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381750D+08 7.581779 17.457692 Rotational 0.294365D+06 5.468886 12.592576 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002525 0.000009988 0.000002361 2 6 0.000006015 0.000003555 0.000004334 3 6 -0.000001132 -0.000002593 -0.000003730 4 6 0.000002055 0.000003486 0.000002010 5 6 -0.000017996 -0.000007280 -0.000009751 6 6 0.000006659 -0.000006871 -0.000015170 7 8 0.000001585 0.000008291 0.000015759 8 1 0.000013102 0.000006437 0.000008622 9 1 0.000000465 -0.000003145 -0.000004896 10 1 -0.000006300 -0.000004043 -0.000000210 11 1 -0.000002149 0.000001555 0.000001067 12 1 -0.000006188 -0.000000142 0.000000574 13 1 0.000001569 0.000003323 -0.000002511 14 1 -0.000000573 0.000000735 0.000000161 15 1 -0.000002813 -0.000005647 -0.000001415 16 1 0.000002645 -0.000005273 0.000003125 17 1 0.000000532 -0.000002377 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017996 RMS 0.000006059 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027838 RMS 0.000006151 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00641 0.00221 0.00244 0.00280 0.01710 Eigenvalues --- 0.01785 0.02387 0.02444 0.03139 0.03158 Eigenvalues --- 0.05936 0.06046 0.06313 0.07550 0.10665 Eigenvalues --- 0.11191 0.11224 0.12258 0.12436 0.12743 Eigenvalues --- 0.13388 0.13687 0.14449 0.14948 0.15199 Eigenvalues --- 0.16408 0.17099 0.18525 0.22724 0.30953 Eigenvalues --- 0.31299 0.31798 0.31884 0.32940 0.32972 Eigenvalues --- 0.33851 0.34504 0.34686 0.34908 0.35165 Eigenvalues --- 0.35609 0.38416 0.50536 0.62947 0.63242 Eigenvectors required to have negative eigenvalues: D13 D14 D11 D12 D7 1 0.50237 0.50221 0.49767 0.49750 0.00563 D9 A14 A12 A13 A10 1 0.00542 -0.00500 -0.00442 0.00388 0.00324 Angle between quadratic step and forces= 69.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017153 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83819 -0.00000 0.00000 -0.00001 -0.00001 2.83818 R2 2.07602 0.00001 0.00000 0.00002 0.00002 2.07604 R3 2.07579 -0.00001 0.00000 -0.00002 -0.00002 2.07577 R4 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 R5 2.52602 -0.00001 0.00000 -0.00002 -0.00002 2.52600 R6 2.06211 0.00000 0.00000 0.00000 0.00000 2.06211 R7 2.80883 -0.00000 0.00000 -0.00000 -0.00000 2.80883 R8 2.06534 0.00000 0.00000 0.00001 0.00001 2.06535 R9 2.52465 -0.00001 0.00000 -0.00001 -0.00001 2.52463 R10 2.06588 0.00000 0.00000 0.00000 0.00000 2.06588 R11 2.83309 0.00000 0.00000 0.00001 0.00001 2.83310 R12 2.05922 0.00000 0.00000 0.00000 0.00000 2.05922 R13 2.69955 0.00003 0.00000 0.00004 0.00004 2.69959 R14 2.08666 -0.00000 0.00000 -0.00001 -0.00001 2.08665 R15 2.08275 0.00000 0.00000 0.00001 0.00001 2.08276 R16 1.83198 0.00001 0.00000 0.00001 0.00001 1.83199 A1 1.94138 -0.00000 0.00000 -0.00003 -0.00003 1.94135 A2 1.94138 -0.00000 0.00000 0.00002 0.00002 1.94139 A3 1.94650 0.00000 0.00000 0.00001 0.00001 1.94650 A4 1.85943 0.00000 0.00000 0.00000 0.00000 1.85943 A5 1.88586 -0.00000 0.00000 -0.00001 -0.00001 1.88585 A6 1.88582 0.00000 0.00000 0.00002 0.00002 1.88584 A7 2.18179 -0.00000 0.00000 -0.00001 -0.00001 2.18178 A8 2.02881 0.00000 0.00000 0.00000 0.00000 2.02881 A9 2.07258 0.00000 0.00000 0.00001 0.00001 2.07259 A10 2.17841 -0.00000 0.00000 -0.00001 -0.00001 2.17840 A11 2.07169 0.00000 0.00000 -0.00000 -0.00000 2.07169 A12 2.03294 0.00000 0.00000 0.00001 0.00001 2.03295 A13 2.17737 -0.00000 0.00000 0.00001 0.00001 2.17738 A14 2.03835 0.00000 0.00000 -0.00001 -0.00001 2.03834 A15 2.06730 0.00000 0.00000 0.00000 0.00000 2.06730 A16 2.16836 0.00000 0.00000 0.00001 0.00001 2.16837 A17 2.09839 0.00000 0.00000 0.00001 0.00001 2.09841 A18 2.01633 -0.00000 0.00000 -0.00002 -0.00002 2.01631 A19 1.89300 0.00001 0.00000 0.00004 0.00004 1.89304 A20 1.90866 -0.00001 0.00000 -0.00004 -0.00004 1.90862 A21 1.91860 -0.00000 0.00000 -0.00001 -0.00001 1.91860 A22 1.92410 -0.00000 0.00000 -0.00001 -0.00001 1.92409 A23 1.94725 0.00000 0.00000 0.00004 0.00004 1.94729 A24 1.87209 -0.00000 0.00000 -0.00003 -0.00003 1.87206 A25 1.87687 0.00003 0.00000 0.00013 0.00013 1.87700 D1 2.10612 -0.00000 0.00000 0.00013 0.00013 2.10625 D2 -1.03880 0.00000 0.00000 0.00019 0.00019 -1.03860 D3 -2.10724 -0.00000 0.00000 0.00012 0.00012 -2.10712 D4 1.03103 0.00000 0.00000 0.00019 0.00019 1.03121 D5 -0.00059 0.00000 0.00000 0.00016 0.00016 -0.00042 D6 3.13768 0.00000 0.00000 0.00023 0.00023 3.13791 D7 -3.12984 0.00000 0.00000 0.00012 0.00012 -3.12972 D8 -0.00705 0.00000 0.00000 0.00013 0.00013 -0.00692 D9 0.01515 0.00000 0.00000 0.00006 0.00006 0.01521 D10 3.13794 0.00000 0.00000 0.00007 0.00007 3.13801 D11 -1.73862 0.00000 0.00000 -0.00007 -0.00007 -1.73869 D12 1.42254 0.00000 0.00000 -0.00010 -0.00010 1.42244 D13 1.42140 0.00000 0.00000 -0.00008 -0.00008 1.42132 D14 -1.70062 0.00000 0.00000 -0.00011 -0.00011 -1.70073 D15 3.12581 0.00001 0.00000 0.00017 0.00017 3.12598 D16 -0.00036 0.00000 0.00000 0.00009 0.00009 -0.00027 D17 -0.03565 0.00001 0.00000 0.00020 0.00020 -0.03545 D18 3.12137 0.00000 0.00000 0.00012 0.00012 3.12149 D19 2.20451 0.00000 0.00000 0.00020 0.00020 2.20470 D20 -1.97975 0.00000 0.00000 0.00018 0.00018 -1.97957 D21 0.07123 -0.00001 0.00000 0.00012 0.00012 0.07135 D22 -0.95185 0.00000 0.00000 0.00027 0.00027 -0.95158 D23 1.14707 0.00000 0.00000 0.00026 0.00026 1.14733 D24 -3.08513 -0.00000 0.00000 0.00020 0.00020 -3.08493 D25 2.96499 -0.00000 0.00000 0.00010 0.00010 2.96508 D26 0.87569 0.00000 0.00000 0.00013 0.00013 0.87582 D27 -1.20247 0.00000 0.00000 0.00014 0.00014 -1.20233 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000552 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-7.261758D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5019 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0986 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0985 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3367 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4864 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0929 -DE/DX = 0.0 ! ! R9 R(4,5) 1.336 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0932 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4992 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0897 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4285 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1042 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1021 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9694 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.2329 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.2328 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.526 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.5375 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0518 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0496 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0074 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.2421 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.7502 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.8138 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.6993 -DE/DX = 0.0 ! ! A12 A(4,3,13) 116.4788 -DE/DX = 0.0 ! ! A13 A(3,4,5) 124.7544 -DE/DX = 0.0 ! ! A14 A(3,4,12) 116.7891 -DE/DX = 0.0 ! ! A15 A(5,4,12) 118.4474 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.238 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.2291 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.5275 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.4611 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.3583 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9279 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.2426 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5693 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.2626 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.5369 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.6718 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.5187 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -120.7361 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 59.0735 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -0.0336 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) 179.776 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.3266 -DE/DX = 0.0 ! ! D8 D(1,2,3,13) -0.404 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 0.8682 -DE/DX = 0.0 ! ! D10 D(14,2,3,13) 179.7908 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -99.6155 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) 81.5058 -DE/DX = 0.0 ! ! D13 D(13,3,4,5) 81.4403 -DE/DX = 0.0 ! ! D14 D(13,3,4,12) -97.4384 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 179.0958 -DE/DX = 0.0 ! ! D16 D(3,4,5,11) -0.0204 -DE/DX = 0.0 ! ! D17 D(12,4,5,6) -2.0427 -DE/DX = 0.0 ! ! D18 D(12,4,5,11) 178.8412 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) 126.309 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -113.4316 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 4.0811 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -54.5372 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 65.7222 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -176.7652 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.8812 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 50.1736 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -68.8967 -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 0.611869D+00 0.155522D+01 0.518764D+01 x -0.543454D+00 -0.138132D+01 -0.460760D+01 y -0.116957D+00 -0.297275D+00 -0.991601D+00 z 0.255660D+00 0.649823D+00 0.216758D+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 0.696615D+02 0.103228D+02 0.114856D+02 aniso 0.527000D+02 0.780933D+01 0.868905D+01 xx 0.576247D+02 0.853910D+01 0.950104D+01 yx 0.494850D+01 0.733292D+00 0.815897D+00 yy 0.547553D+02 0.811390D+01 0.902794D+01 zx 0.143234D+02 0.212251D+01 0.236161D+01 zy 0.122316D+02 0.181254D+01 0.201672D+01 zz 0.966045D+02 0.143153D+02 0.159279D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00089646 0.00426242 -0.00050936 6 2.52121314 0.55730336 1.18162979 6 4.72807328 0.56413028 -0.04738395 6 7.22118743 1.08633684 1.13634514 6 8.42529812 3.30312686 1.03738431 6 10.92354721 3.81654693 2.27088505 8 12.61409591 4.79031094 0.40503688 1 14.10761515 5.39631118 1.27583995 1 10.66446007 5.20607661 3.80588815 1 11.66050901 2.07085123 3.13534479 1 7.58670809 4.89460027 0.03520411 1 8.12938249 -0.48356457 2.12550341 1 4.74055850 0.12685703 -2.06586503 1 2.50771660 0.98726887 3.19837214 1 -0.91076408 -1.62813523 0.90171785 1 -1.30118786 1.60557641 0.22148039 1 0.18255336 -0.39905922 -2.02252258 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.611869D+00 0.155522D+01 0.518764D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.611869D+00 0.155522D+01 0.518764D+01 Dipole polarizability, Alpha (dipole orientation). 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SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 0 hours 10 minutes 8.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 51.1 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Dec 23 08:07:50 2020.