Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/152937/Gau-30136.inp" -scrdir="/scratch/webmo-13362/152937/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 30137. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 5-Sep-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ C5H9OF ax C1 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 4 B11 3 A10 2 D9 0 F 2 B12 1 A11 6 D10 0 H 2 B13 1 A12 6 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.5214 B2 1.52172 B3 1.52067 B4 1.5207 B5 1.52076 B6 1.10693 B7 1.1084 B8 1.10833 B9 1.10672 B10 1.10807 B11 1.10674 B12 1.10799 B13 1.1066 B14 1.10836 B15 1.10713 A1 110.62391 A2 111.15965 A3 110.68638 A4 111.50155 A5 110.02257 A6 109.78912 A7 109.87439 A8 110.11344 A9 110.01178 A10 110.09002 A11 109.91443 A12 110.14989 A13 109.69326 A14 109.99664 D1 56.17419 D2 -57.01 D3 -55.35863 D4 177.57884 D5 -66.31241 D6 65.79043 D7 -178.01624 D8 64.68683 D9 -179.01134 D10 66.18618 D11 -177.4745 D12 66.39263 D13 -177.63675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5214 estimate D2E/DX2 ! ! R2 R(1,6) 1.5208 estimate D2E/DX2 ! ! R3 R(1,15) 1.1084 estimate D2E/DX2 ! ! R4 R(1,16) 1.1071 estimate D2E/DX2 ! ! R5 R(2,3) 1.5217 estimate D2E/DX2 ! ! R6 R(2,13) 1.108 estimate D2E/DX2 ! ! R7 R(2,14) 1.1066 estimate D2E/DX2 ! ! R8 R(3,4) 1.5207 estimate D2E/DX2 ! ! R9 R(4,5) 1.5207 estimate D2E/DX2 ! ! R10 R(4,11) 1.1081 estimate D2E/DX2 ! ! R11 R(4,12) 1.1067 estimate D2E/DX2 ! ! R12 R(5,6) 1.5217 estimate D2E/DX2 ! ! R13 R(5,9) 1.1083 estimate D2E/DX2 ! ! R14 R(5,10) 1.1067 estimate D2E/DX2 ! ! R15 R(6,7) 1.1069 estimate D2E/DX2 ! ! R16 R(6,8) 1.1084 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.5015 estimate D2E/DX2 ! ! A2 A(2,1,15) 109.6933 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.9966 estimate D2E/DX2 ! ! A4 A(6,1,15) 109.7222 estimate D2E/DX2 ! ! A5 A(6,1,16) 109.9726 estimate D2E/DX2 ! ! A6 A(15,1,16) 105.7954 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.6239 estimate D2E/DX2 ! ! A8 A(1,2,13) 109.9144 estimate D2E/DX2 ! ! A9 A(1,2,14) 110.1499 estimate D2E/DX2 ! ! A10 A(3,2,13) 109.9001 estimate D2E/DX2 ! ! A11 A(3,2,14) 110.229 estimate D2E/DX2 ! ! A12 A(13,2,14) 105.9196 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.1596 estimate D2E/DX2 ! ! A14 A(3,4,5) 110.6864 estimate D2E/DX2 ! ! A15 A(3,4,11) 110.0118 estimate D2E/DX2 ! ! A16 A(3,4,12) 110.09 estimate D2E/DX2 ! ! A17 A(5,4,11) 109.9368 estimate D2E/DX2 ! ! A18 A(5,4,12) 110.137 estimate D2E/DX2 ! ! A19 A(11,4,12) 105.8705 estimate D2E/DX2 ! ! A20 A(4,5,6) 110.8481 estimate D2E/DX2 ! ! A21 A(4,5,9) 109.8797 estimate D2E/DX2 ! ! A22 A(4,5,10) 110.1697 estimate D2E/DX2 ! ! A23 A(6,5,9) 109.8744 estimate D2E/DX2 ! ! A24 A(6,5,10) 110.1134 estimate D2E/DX2 ! ! A25 A(9,5,10) 105.8363 estimate D2E/DX2 ! ! A26 A(1,6,5) 111.1141 estimate D2E/DX2 ! ! A27 A(1,6,7) 110.0226 estimate D2E/DX2 ! ! A28 A(1,6,8) 109.7891 estimate D2E/DX2 ! ! A29 A(5,6,7) 110.072 estimate D2E/DX2 ! ! A30 A(5,6,8) 109.8582 estimate D2E/DX2 ! ! A31 A(7,6,8) 105.8512 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.3586 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 66.1862 estimate D2E/DX2 ! ! D3 D(6,1,2,14) -177.4745 estimate D2E/DX2 ! ! D4 D(15,1,2,3) 66.3926 estimate D2E/DX2 ! ! D5 D(15,1,2,13) -172.0626 estimate D2E/DX2 ! ! D6 D(15,1,2,14) -55.7232 estimate D2E/DX2 ! ! D7 D(16,1,2,3) -177.6368 estimate D2E/DX2 ! ! D8 D(16,1,2,13) -56.0919 estimate D2E/DX2 ! ! D9 D(16,1,2,14) 60.2474 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 55.4188 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 177.5788 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -66.3124 estimate D2E/DX2 ! ! D13 D(15,1,6,5) -66.3157 estimate D2E/DX2 ! ! D14 D(15,1,6,7) 55.8443 estimate D2E/DX2 ! ! D15 D(15,1,6,8) 171.9531 estimate D2E/DX2 ! ! D16 D(16,1,6,5) 177.7107 estimate D2E/DX2 ! ! D17 D(16,1,6,7) -60.1292 estimate D2E/DX2 ! ! D18 D(16,1,6,8) 55.9795 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 56.1742 estimate D2E/DX2 ! ! D20 D(13,2,3,4) -65.379 estimate D2E/DX2 ! ! D21 D(14,2,3,4) 178.2437 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -57.01 estimate D2E/DX2 ! ! D23 D(2,3,4,11) 64.6868 estimate D2E/DX2 ! ! D24 D(2,3,4,12) -179.0113 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 56.6125 estimate D2E/DX2 ! ! D26 D(3,4,5,9) -65.0243 estimate D2E/DX2 ! ! D27 D(3,4,5,10) 178.7464 estimate D2E/DX2 ! ! D28 D(11,4,5,6) -65.1284 estimate D2E/DX2 ! ! D29 D(11,4,5,9) 173.2348 estimate D2E/DX2 ! ! D30 D(11,4,5,10) 57.0055 estimate D2E/DX2 ! ! D31 D(12,4,5,6) 178.5863 estimate D2E/DX2 ! ! D32 D(12,4,5,9) 56.9495 estimate D2E/DX2 ! ! D33 D(12,4,5,10) -59.2798 estimate D2E/DX2 ! ! D34 D(4,5,6,1) -55.8495 estimate D2E/DX2 ! ! D35 D(4,5,6,7) -177.9809 estimate D2E/DX2 ! ! D36 D(4,5,6,8) 65.8414 estimate D2E/DX2 ! ! D37 D(9,5,6,1) 65.7904 estimate D2E/DX2 ! ! D38 D(9,5,6,7) -56.3409 estimate D2E/DX2 ! ! D39 D(9,5,6,8) -172.5187 estimate D2E/DX2 ! ! D40 D(10,5,6,1) -178.0162 estimate D2E/DX2 ! ! D41 D(10,5,6,7) 59.8524 estimate D2E/DX2 ! ! D42 D(10,5,6,8) -56.3254 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.521400 3 8 0 1.424200 0.000000 2.057400 4 6 0 2.216000 1.178100 1.511900 5 6 0 2.223600 1.162300 -0.008700 6 6 0 0.804300 1.164100 -0.557400 7 1 0 0.824400 1.115900 -1.663100 8 1 0 0.304300 2.120600 -0.305100 9 1 0 2.767500 0.268200 -0.373600 10 1 0 2.782700 2.035100 -0.396600 11 1 0 1.781000 2.129300 1.877700 12 1 0 3.252700 1.151000 1.898400 13 9 0 -0.545000 0.887800 1.898800 14 1 0 -0.552300 -0.879900 1.902600 15 1 0 0.417900 -0.956200 -0.373500 16 1 0 -1.039500 0.042900 -0.378600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521400 0.000000 3 O 2.502247 1.521723 0.000000 4 C 2.929918 2.509714 1.520670 0.000000 5 C 2.509066 2.938800 2.501750 1.520701 0.000000 6 C 1.520764 2.514644 2.928581 2.505014 1.521673 7 H 2.165819 3.473602 3.930282 3.467138 2.167245 8 H 2.163938 2.815252 3.366382 2.800784 2.165619 9 H 2.805453 3.364820 2.790367 2.164990 1.108329 10 H 3.470208 3.945095 3.465439 2.167480 1.106724 11 H 3.351363 2.798719 2.166453 1.108069 2.165523 12 H 3.938119 3.470877 2.166447 1.106736 2.167073 13 F 2.165792 1.107991 2.165893 2.803050 3.373285 14 H 2.167751 1.106604 2.169041 3.471526 3.940719 15 H 1.108360 2.163239 2.799327 3.367957 2.807432 16 H 1.107131 2.166195 3.464932 3.932041 3.469539 6 7 8 9 10 6 C 0.000000 7 H 1.106933 0.000000 8 H 1.108399 1.767510 0.000000 9 H 2.165773 2.481339 3.082764 0.000000 10 H 2.167617 2.506769 2.481562 1.767115 0.000000 11 H 2.795580 3.805171 2.635400 3.083055 2.486909 12 H 3.467822 4.310702 3.806389 2.485305 2.503909 13 F 2.816003 3.822881 2.664260 4.064525 4.202231 14 H 3.474176 4.311930 3.822395 4.185725 4.990568 15 H 2.163053 2.474249 3.079656 2.649486 3.813225 16 H 2.165331 2.505073 2.475487 3.813664 4.310267 11 12 13 14 15 11 H 0.000000 12 H 1.767314 0.000000 13 F 2.636673 3.806810 0.000000 14 H 3.807912 4.313073 1.767719 0.000000 15 H 4.055398 4.199751 3.080724 2.475427 0.000000 16 H 4.171232 4.983532 2.478898 2.508545 1.766987 16 16 H 0.000000 Stoichiometry C5H9FO Framework group C1[X(C5H9FO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.467976 1.230284 -0.495953 2 6 0 -1.211437 -0.077898 -0.271044 3 8 0 -0.317770 -1.265363 -0.598040 4 6 0 0.969057 -1.223164 0.211116 5 6 0 1.713227 0.080760 -0.030805 6 6 0 0.830319 1.276611 0.294620 7 1 0 1.371493 2.218034 0.079787 8 1 0 0.608059 1.296163 1.380330 9 1 0 2.046142 0.134418 -1.086590 10 1 0 2.636323 0.112097 0.578908 11 1 0 0.742374 -1.334263 1.290045 12 1 0 1.612673 -2.083864 -0.053115 13 9 0 -1.553373 -0.141620 0.780937 14 1 0 -2.128019 -0.106805 -0.890410 15 1 0 -0.253009 1.356825 -1.575878 16 1 0 -1.112657 2.085313 -0.214793 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8384293 2.8752505 2.0578895 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 343.8914398127 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 1.90D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30101353. 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) = -370.912469497 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0067 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.73366 -19.12969 -10.30285 -10.23033 -10.18692 Alpha occ. eigenvalues -- -10.18455 -10.17795 -1.37431 -0.96925 -0.80160 Alpha occ. eigenvalues -- -0.75059 -0.66835 -0.64429 -0.59762 -0.57523 Alpha occ. eigenvalues -- -0.54694 -0.51189 -0.46177 -0.43736 -0.42288 Alpha occ. eigenvalues -- -0.38542 -0.37875 -0.36806 -0.34362 -0.32937 Alpha occ. eigenvalues -- -0.31311 -0.27982 -0.24867 Alpha virt. eigenvalues -- 0.08773 0.10249 0.11715 0.13338 0.15071 Alpha virt. eigenvalues -- 0.15889 0.16579 0.17079 0.17518 0.18727 Alpha virt. eigenvalues -- 0.22164 0.23521 0.25083 0.26829 0.28655 Alpha virt. eigenvalues -- 0.32347 0.49426 0.52740 0.53545 0.54757 Alpha virt. eigenvalues -- 0.56501 0.57822 0.61012 0.64011 0.66926 Alpha virt. eigenvalues -- 0.70142 0.72164 0.73611 0.79271 0.81410 Alpha virt. eigenvalues -- 0.83521 0.84161 0.85939 0.86524 0.87627 Alpha virt. eigenvalues -- 0.91385 0.93450 0.93926 0.95711 0.96741 Alpha virt. eigenvalues -- 0.98280 1.05912 1.09362 1.17660 1.24669 Alpha virt. eigenvalues -- 1.30958 1.31756 1.35233 1.37974 1.39374 Alpha virt. eigenvalues -- 1.46055 1.48583 1.54937 1.57608 1.67293 Alpha virt. eigenvalues -- 1.70183 1.71644 1.74008 1.75459 1.81408 Alpha virt. eigenvalues -- 1.83251 1.91078 1.92248 1.96913 1.99244 Alpha virt. eigenvalues -- 2.01345 2.05179 2.07452 2.09135 2.13879 Alpha virt. eigenvalues -- 2.19869 2.20851 2.30633 2.33177 2.36465 Alpha virt. eigenvalues -- 2.36672 2.42291 2.44652 2.48923 2.59815 Alpha virt. eigenvalues -- 2.67050 2.67472 2.72024 2.79522 2.84910 Alpha virt. eigenvalues -- 2.89585 3.02627 3.33364 3.89582 4.17438 Alpha virt. eigenvalues -- 4.23735 4.38011 4.54939 4.55667 5.41332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.291236 0.342407 -0.039367 -0.026885 -0.037213 0.338782 2 C 0.342407 4.429599 0.252231 -0.007129 -0.011963 -0.023310 3 O -0.039367 0.252231 8.308386 0.225138 -0.036684 -0.014699 4 C -0.026885 -0.007129 0.225138 4.861960 0.350945 -0.039624 5 C -0.037213 -0.011963 -0.036684 0.350945 5.072141 0.375069 6 C 0.338782 -0.023310 -0.014699 -0.039624 0.375069 5.032933 7 H -0.032212 0.003504 -0.000070 0.004714 -0.033399 0.377742 8 H -0.044163 -0.007601 -0.000128 -0.003453 -0.042709 0.374351 9 H -0.002763 -0.001373 0.001326 -0.035346 0.368900 -0.042517 10 H 0.005434 0.000367 0.002773 -0.026479 0.349683 -0.035966 11 H 0.000681 -0.008122 -0.034756 0.357883 -0.053167 -0.008524 12 H -0.000062 0.002478 -0.023407 0.377173 -0.037109 0.004918 13 F -0.076383 0.357745 -0.064704 0.005713 -0.002891 0.005316 14 H -0.086707 0.393244 -0.039450 0.005384 -0.000729 0.006857 15 H 0.341827 -0.024493 0.001833 -0.000482 -0.004635 -0.031577 16 H 0.347276 -0.022247 0.003072 0.000114 0.005514 -0.040172 7 8 9 10 11 12 1 C -0.032212 -0.044163 -0.002763 0.005434 0.000681 -0.000062 2 C 0.003504 -0.007601 -0.001373 0.000367 -0.008122 0.002478 3 O -0.000070 -0.000128 0.001326 0.002773 -0.034756 -0.023407 4 C 0.004714 -0.003453 -0.035346 -0.026479 0.357883 0.377173 5 C -0.033399 -0.042709 0.368900 0.349683 -0.053167 -0.037109 6 C 0.377742 0.374351 -0.042517 -0.035966 -0.008524 0.004918 7 H 0.593786 -0.036648 -0.004173 -0.003144 -0.000065 -0.000170 8 H -0.036648 0.612873 0.005735 -0.004387 0.004938 -0.000036 9 H -0.004173 0.005735 0.596532 -0.034814 0.006237 -0.005748 10 H -0.003144 -0.004387 -0.034814 0.615984 -0.000289 -0.000192 11 H -0.000065 0.004938 0.006237 -0.000289 0.645355 -0.045994 12 H -0.000170 -0.000036 -0.005748 -0.000192 -0.045994 0.578865 13 F 0.000011 0.005396 0.000031 -0.000001 0.005890 -0.000021 14 H -0.000135 0.000179 -0.000083 0.000014 0.000029 -0.000050 15 H -0.005837 0.006164 0.004671 -0.000033 0.000119 -0.000016 16 H -0.003090 -0.003742 -0.000011 -0.000119 0.000022 0.000014 13 14 15 16 1 C -0.076383 -0.086707 0.341827 0.347276 2 C 0.357745 0.393244 -0.024493 -0.022247 3 O -0.064704 -0.039450 0.001833 0.003072 4 C 0.005713 0.005384 -0.000482 0.000114 5 C -0.002891 -0.000729 -0.004635 0.005514 6 C 0.005316 0.006857 -0.031577 -0.040172 7 H 0.000011 -0.000135 -0.005837 -0.003090 8 H 0.005396 0.000179 0.006164 -0.003742 9 H 0.000031 -0.000083 0.004671 -0.000011 10 H -0.000001 0.000014 -0.000033 -0.000119 11 H 0.005890 0.000029 0.000119 0.000022 12 H -0.000021 -0.000050 -0.000016 0.000014 13 F 8.860867 -0.056833 0.003447 0.001100 14 H -0.056833 0.701611 0.001424 -0.001748 15 H 0.003447 0.001424 0.600508 -0.031900 16 H 0.001100 -0.001748 -0.031900 0.613636 Mulliken charges: 1 1 C -0.321889 2 C 0.324663 3 O -0.541493 4 C -0.049624 5 C -0.261754 6 C -0.279579 7 H 0.139186 8 H 0.133232 9 H 0.143397 10 H 0.131169 11 H 0.129763 12 H 0.149357 13 F -0.044682 14 H 0.076993 15 H 0.138979 16 H 0.132281 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050629 2 C 0.401656 3 O -0.541493 4 C 0.229496 5 C 0.012813 6 C -0.007161 13 F -0.044682 Electronic spatial extent (au): = 670.9274 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6128 Y= 1.5034 Z= 0.8229 Tot= 1.8202 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2140 YY= -43.5695 ZZ= -42.8184 XY= -2.1928 XZ= 0.3650 YZ= -1.9913 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6533 YY= -1.7022 ZZ= -0.9511 XY= -2.1928 XZ= 0.3650 YZ= -1.9913 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.7495 YYY= -2.9746 ZZZ= 5.5825 XYY= -0.8994 XXY= -3.3171 XXZ= 0.2714 XZZ= -3.7222 YZZ= -0.4576 YYZ= 4.0940 XYZ= 0.1745 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -389.1857 YYYY= -320.8973 ZZZZ= -117.8835 XXXY= 0.6202 XXXZ= -6.9035 YYYX= -4.6985 YYYZ= -1.6637 ZZZX= -11.1728 ZZZY= -0.9362 XXYY= -115.1240 XXZZ= -86.2843 YYZZ= -75.9155 XXYZ= 0.8904 YYXZ= -5.6790 ZZXY= 0.6215 N-N= 3.438914398127D+02 E-N=-1.556469317912D+03 KE= 3.684315228034D+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 0.006397871 -0.023210037 -0.022912799 2 6 0.205692048 -0.317926904 -0.131409274 3 8 -0.001579234 0.017875438 -0.021583314 4 6 -0.016194049 -0.016240287 0.009600606 5 6 0.009610111 -0.000244245 -0.005373188 6 6 -0.003527667 0.008964915 -0.012386928 7 1 -0.000997352 0.000384520 0.006039257 8 1 0.002871983 -0.004187130 -0.000440569 9 1 -0.003834875 0.003648719 0.003775135 10 1 -0.002059190 -0.002780673 0.003826374 11 1 -0.001502985 -0.006372368 -0.000397217 12 1 -0.010876475 -0.010286892 0.003408167 13 9 -0.209083613 0.367270352 0.157499261 14 1 0.023597675 -0.022566672 0.001400037 15 1 -0.001597606 0.005736290 0.003038818 16 1 0.003083359 -0.000065026 0.005915635 ------------------------------------------------------------------- Cartesian Forces: Max 0.367270352 RMS 0.087620312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.450769029 RMS 0.048399064 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00685 0.00695 0.00890 0.02580 0.02763 Eigenvalues --- 0.04147 0.04644 0.04847 0.05101 0.05202 Eigenvalues --- 0.05699 0.06328 0.07277 0.07713 0.08139 Eigenvalues --- 0.08180 0.08244 0.08721 0.10608 0.11171 Eigenvalues --- 0.12072 0.12532 0.14768 0.16720 0.19181 Eigenvalues --- 0.22516 0.28808 0.28904 0.29127 0.30204 Eigenvalues --- 0.30266 0.30298 0.32770 0.32774 0.32778 Eigenvalues --- 0.32805 0.32906 0.32927 0.32948 0.32949 Eigenvalues --- 0.32962 1.68902 RFO step: Lambda=-1.28754495D-01 EMin= 6.84915455D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.963 Iteration 1 RMS(Cart)= 0.04265889 RMS(Int)= 0.00415306 Iteration 2 RMS(Cart)= 0.00390183 RMS(Int)= 0.00030453 Iteration 3 RMS(Cart)= 0.00000907 RMS(Int)= 0.00030446 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87503 0.01672 0.00000 0.03807 0.03807 2.91310 R2 2.87383 0.00431 0.00000 0.01134 0.01137 2.88519 R3 2.09450 -0.00658 0.00000 -0.01387 -0.01387 2.08063 R4 2.09217 -0.00492 0.00000 -0.01034 -0.01034 2.08184 R5 2.87564 -0.03008 0.00000 -0.06922 -0.06919 2.80645 R6 2.09380 0.45077 0.00000 0.23870 0.23870 2.33250 R7 2.09118 0.00665 0.00000 0.01397 0.01397 2.10515 R8 2.87365 -0.04205 0.00000 -0.09545 -0.09547 2.77818 R9 2.87371 0.00179 0.00000 0.00325 0.00325 2.87696 R10 2.09395 -0.00502 0.00000 -0.01057 -0.01057 2.08337 R11 2.09143 -0.00875 0.00000 -0.01837 -0.01837 2.07305 R12 2.87554 0.00302 0.00000 0.00873 0.00870 2.88425 R13 2.09444 -0.00607 0.00000 -0.01280 -0.01280 2.08164 R14 2.09141 -0.00458 0.00000 -0.00961 -0.00961 2.08179 R15 2.09180 -0.00607 0.00000 -0.01276 -0.01276 2.07904 R16 2.09457 -0.00500 0.00000 -0.01055 -0.01055 2.08402 A1 1.94607 -0.00626 0.00000 -0.01367 -0.01336 1.93271 A2 1.91451 0.00247 0.00000 0.00632 0.00621 1.92072 A3 1.91980 -0.00165 0.00000 -0.01248 -0.01247 1.90733 A4 1.91501 0.00149 0.00000 0.00198 0.00183 1.91684 A5 1.91938 0.00440 0.00000 0.01490 0.01473 1.93411 A6 1.84648 -0.00008 0.00000 0.00397 0.00398 1.85046 A7 1.93075 0.00064 0.00000 -0.00755 -0.00814 1.92261 A8 1.91837 0.00935 0.00000 0.03943 0.03911 1.95748 A9 1.92248 -0.00086 0.00000 -0.00661 -0.00843 1.91404 A10 1.91812 -0.00405 0.00000 -0.00812 -0.00807 1.91005 A11 1.92386 -0.01574 0.00000 -0.07451 -0.07535 1.84850 A12 1.84865 0.01105 0.00000 0.06012 0.05929 1.90793 A13 1.94010 0.00411 0.00000 0.00154 0.00133 1.94143 A14 1.93184 0.00734 0.00000 0.01694 0.01725 1.94909 A15 1.92007 -0.00367 0.00000 -0.01102 -0.01140 1.90867 A16 1.92143 -0.01139 0.00000 -0.04496 -0.04500 1.87643 A17 1.91876 0.00167 0.00000 0.01140 0.01120 1.92996 A18 1.92225 0.00366 0.00000 0.01698 0.01695 1.93921 A19 1.84779 0.00207 0.00000 0.01011 0.00963 1.85742 A20 1.93467 -0.00086 0.00000 -0.00174 -0.00182 1.93284 A21 1.91776 -0.00161 0.00000 -0.00871 -0.00860 1.90916 A22 1.92282 -0.00010 0.00000 -0.00083 -0.00093 1.92190 A23 1.91767 -0.00005 0.00000 -0.00229 -0.00240 1.91527 A24 1.92184 0.00188 0.00000 0.00897 0.00907 1.93091 A25 1.84719 0.00081 0.00000 0.00484 0.00482 1.85201 A26 1.93931 -0.01092 0.00000 -0.02806 -0.02819 1.91112 A27 1.92026 0.00403 0.00000 0.01097 0.01095 1.93121 A28 1.91618 0.00250 0.00000 0.00430 0.00440 1.92058 A29 1.92112 0.00393 0.00000 0.01027 0.01041 1.93153 A30 1.91739 0.00269 0.00000 0.00543 0.00536 1.92275 A31 1.84745 -0.00167 0.00000 -0.00138 -0.00148 1.84597 D1 -0.96619 -0.00685 0.00000 -0.03460 -0.03434 -1.00053 D2 1.15517 -0.00530 0.00000 -0.02355 -0.02367 1.13150 D3 -3.09751 0.01314 0.00000 0.06887 0.06912 -3.02840 D4 1.15877 -0.00744 0.00000 -0.03685 -0.03669 1.12208 D5 -3.00306 -0.00589 0.00000 -0.02581 -0.02602 -3.02908 D6 -0.97255 0.01255 0.00000 0.06661 0.06677 -0.90579 D7 -3.10035 -0.00705 0.00000 -0.03557 -0.03551 -3.13586 D8 -0.97899 -0.00550 0.00000 -0.02453 -0.02484 -1.00383 D9 1.05152 0.01294 0.00000 0.06789 0.06794 1.11946 D10 0.96724 0.00044 0.00000 0.00424 0.00424 0.97148 D11 3.09934 0.00082 0.00000 0.00587 0.00579 3.10512 D12 -1.15737 0.00258 0.00000 0.01306 0.01302 -1.14435 D13 -1.15743 0.00046 0.00000 0.00399 0.00402 -1.15341 D14 0.97467 0.00084 0.00000 0.00562 0.00557 0.98024 D15 3.00115 0.00260 0.00000 0.01281 0.01280 3.01395 D16 3.10164 -0.00285 0.00000 -0.01054 -0.01053 3.09110 D17 -1.04945 -0.00247 0.00000 -0.00891 -0.00899 -1.05844 D18 0.97703 -0.00070 0.00000 -0.00172 -0.00175 0.97528 D19 0.98042 0.00651 0.00000 0.03646 0.03581 1.01623 D20 -1.14108 -0.00294 0.00000 -0.00262 -0.00251 -1.14359 D21 3.11094 -0.00476 0.00000 -0.02724 -0.02618 3.08476 D22 -0.99501 -0.00426 0.00000 -0.02525 -0.02523 -1.02025 D23 1.12900 0.00024 0.00000 -0.00708 -0.00737 1.12162 D24 -3.12434 -0.00609 0.00000 -0.02766 -0.02739 3.13146 D25 0.98807 0.00135 0.00000 0.00398 0.00386 0.99194 D26 -1.13489 0.00306 0.00000 0.01385 0.01375 -1.12114 D27 3.11971 0.00308 0.00000 0.01357 0.01347 3.13319 D28 -1.13671 0.00000 0.00000 -0.00099 -0.00102 -1.13773 D29 3.02352 0.00171 0.00000 0.00888 0.00886 3.03238 D30 0.99493 0.00173 0.00000 0.00861 0.00859 1.00352 D31 3.11692 -0.00563 0.00000 -0.02992 -0.03000 3.08692 D32 0.99396 -0.00393 0.00000 -0.02006 -0.02012 0.97384 D33 -1.03463 -0.00390 0.00000 -0.02033 -0.02039 -1.05502 D34 -0.97476 0.00278 0.00000 0.01477 0.01454 -0.96022 D35 -3.10635 0.00235 0.00000 0.01275 0.01268 -3.09367 D36 1.14915 0.00052 0.00000 0.00527 0.00515 1.15430 D37 1.14826 0.00016 0.00000 0.00114 0.00099 1.14925 D38 -0.98333 -0.00027 0.00000 -0.00088 -0.00087 -0.98421 D39 -3.01102 -0.00210 0.00000 -0.00836 -0.00840 -3.01942 D40 -3.10697 0.00221 0.00000 0.01090 0.01075 -3.09622 D41 1.04462 0.00178 0.00000 0.00888 0.00890 1.05352 D42 -0.98306 -0.00005 0.00000 0.00140 0.00136 -0.98170 Item Value Threshold Converged? Maximum Force 0.450769 0.000450 NO RMS Force 0.048399 0.000300 NO Maximum Displacement 0.233832 0.001800 NO RMS Displacement 0.045321 0.001200 NO Predicted change in Energy=-7.176556D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012838 -0.005153 -0.017603 2 6 0 0.022773 0.024682 1.523621 3 8 0 1.419991 0.010848 2.026756 4 6 0 2.184913 1.153108 1.505726 5 6 0 2.216272 1.161519 -0.016348 6 6 0 0.800397 1.172784 -0.586169 7 1 0 0.823782 1.129538 -1.685251 8 1 0 0.296739 2.120975 -0.334244 9 1 0 2.754890 0.270436 -0.375913 10 1 0 2.787506 2.030981 -0.378748 11 1 0 1.749214 2.090292 1.889526 12 1 0 3.198098 1.089071 1.921408 13 9 0 -0.566195 1.011539 1.973896 14 1 0 -0.453603 -0.901198 1.919605 15 1 0 0.443264 -0.951696 -0.379588 16 1 0 -1.029081 0.011475 -0.375073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541544 0.000000 3 O 2.481882 1.485111 0.000000 4 C 2.894824 2.438957 1.470148 0.000000 5 C 2.493240 2.911243 2.476364 1.522421 0.000000 6 C 1.526779 2.524689 2.925982 2.508644 1.526278 7 H 2.173984 3.487002 3.922491 3.469232 2.173773 8 H 2.168244 2.814456 3.359860 2.808462 2.169383 9 H 2.779062 3.336628 2.760826 2.155123 1.101556 10 H 3.460498 3.909986 3.426001 2.164491 1.101638 11 H 3.323106 2.716842 2.109813 1.102474 2.170972 12 H 3.886254 3.372514 2.082145 1.097013 2.173506 13 F 2.309764 1.234308 2.224660 2.794247 3.424279 14 H 2.184774 1.113998 2.086544 3.369456 3.889851 15 H 1.101020 2.179985 2.769653 3.319330 2.782297 16 H 1.101661 2.170624 3.430268 3.894931 3.461734 6 7 8 9 10 6 C 0.000000 7 H 1.100181 0.000000 8 H 1.102816 1.756685 0.000000 9 H 2.162980 2.486283 3.077132 0.000000 10 H 2.174425 2.525027 2.492789 1.760850 0.000000 11 H 2.805555 3.815561 2.656272 3.074976 2.495322 12 H 3.470435 4.318218 3.817156 2.478766 2.519226 13 F 2.906459 3.916034 2.702409 4.135268 4.221552 14 H 3.486090 4.330195 3.844005 4.115405 4.938105 15 H 2.164171 2.486179 3.076497 2.614811 3.793657 16 H 2.177198 2.529770 2.491878 3.792822 4.317957 11 12 13 14 15 11 H 0.000000 12 H 1.761455 0.000000 13 F 2.555767 3.765457 0.000000 14 H 3.715147 4.158858 1.916816 0.000000 15 H 4.013487 4.128974 3.226792 2.468443 0.000000 16 H 4.143527 4.929917 2.594619 2.535684 1.759409 16 16 H 0.000000 Stoichiometry C5H9FO Framework group C1[X(C5H9FO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.319451 1.278367 -0.529554 2 6 0 -1.179504 0.016071 -0.321519 3 8 0 -0.387932 -1.200241 -0.637039 4 6 0 0.818966 -1.281707 0.198482 5 6 0 1.710766 -0.060998 0.018684 6 6 0 0.941943 1.220535 0.328696 7 1 0 1.572720 2.104324 0.151392 8 1 0 0.673469 1.253618 1.397822 9 1 0 2.083417 -0.029824 -1.017455 10 1 0 2.601472 -0.144491 0.661551 11 1 0 0.525060 -1.394659 1.255038 12 1 0 1.349006 -2.202091 -0.076086 13 9 0 -1.615965 -0.065203 0.830181 14 1 0 -2.031623 0.020548 -1.039059 15 1 0 -0.044637 1.377125 -1.591141 16 1 0 -0.918047 2.170601 -0.286124 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7634715 2.8198908 2.0655692 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 340.9795359766 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.24D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/152937/Gau-30137.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999028 -0.006964 0.012472 0.041694 Ang= -5.05 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30101353. 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) = -370.990856527 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0082 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 -0.005029445 -0.001812213 -0.002461614 2 6 0.088247909 -0.122406997 -0.044382960 3 8 -0.014749127 0.010255496 -0.016800610 4 6 -0.008652321 -0.007654876 0.007911799 5 6 0.006404744 0.001923392 -0.003946967 6 6 -0.001503822 0.004237599 -0.006177752 7 1 -0.000189129 -0.001026695 0.002116807 8 1 0.001397019 -0.002386902 0.001055316 9 1 -0.001640402 0.000606867 0.001649484 10 1 -0.001058326 -0.000657264 0.002458197 11 1 -0.000919038 -0.001759528 -0.001198531 12 1 -0.003431217 -0.005716136 0.001545912 13 9 -0.071179949 0.120699422 0.050564242 14 1 0.011231207 0.003052498 -0.000187771 15 1 0.000097191 0.001862795 0.005104351 16 1 0.000974705 0.000782541 0.002750098 ------------------------------------------------------------------- Cartesian Forces: Max 0.122406997 RMS 0.031669227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.148910928 RMS 0.016345505 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.84D-02 DEPred=-7.18D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 5.0454D-01 1.0228D+00 Trust test= 1.09D+00 RLast= 3.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00686 0.00705 0.00914 0.02574 0.02807 Eigenvalues --- 0.04185 0.04641 0.04923 0.05119 0.05513 Eigenvalues --- 0.05794 0.06198 0.07197 0.07614 0.07931 Eigenvalues --- 0.08107 0.08114 0.08881 0.10476 0.11433 Eigenvalues --- 0.11964 0.12558 0.14778 0.16630 0.19267 Eigenvalues --- 0.22503 0.27894 0.28787 0.29141 0.29965 Eigenvalues --- 0.30270 0.30571 0.32750 0.32772 0.32778 Eigenvalues --- 0.32804 0.32896 0.32918 0.32938 0.32949 Eigenvalues --- 0.33217 1.25165 RFO step: Lambda=-6.69066192D-02 EMin= 6.86473728D-03 Quartic linear search produced a step of 1.17607. Iteration 1 RMS(Cart)= 0.10611431 RMS(Int)= 0.02346373 Iteration 2 RMS(Cart)= 0.02498936 RMS(Int)= 0.00450241 Iteration 3 RMS(Cart)= 0.00099465 RMS(Int)= 0.00438263 Iteration 4 RMS(Cart)= 0.00000366 RMS(Int)= 0.00438263 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00438263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91310 -0.00355 0.04477 -0.02752 0.01696 2.93005 R2 2.88519 0.00251 0.01337 0.02155 0.03490 2.92009 R3 2.08063 -0.00324 -0.01631 -0.01358 -0.02989 2.05073 R4 2.08184 -0.00180 -0.01216 -0.00683 -0.01898 2.06285 R5 2.80645 -0.02783 -0.08137 -0.15472 -0.23610 2.57036 R6 2.33250 0.14891 0.28073 -0.08002 0.20071 2.53322 R7 2.10515 -0.00741 0.01643 -0.04250 -0.02607 2.07909 R8 2.77818 -0.01905 -0.11228 -0.09930 -0.21159 2.56659 R9 2.87696 0.00102 0.00382 0.00543 0.00953 2.88649 R10 2.08337 -0.00155 -0.01243 -0.00548 -0.01791 2.06546 R11 2.07305 -0.00225 -0.02161 -0.00707 -0.02868 2.04438 R12 2.88425 0.00239 0.01023 0.02198 0.03228 2.91652 R13 2.08164 -0.00183 -0.01505 -0.00642 -0.02148 2.06016 R14 2.08179 -0.00187 -0.01130 -0.00736 -0.01867 2.06313 R15 2.07904 -0.00208 -0.01500 -0.00764 -0.02264 2.05640 R16 2.08402 -0.00245 -0.01241 -0.01025 -0.02265 2.06137 A1 1.93271 -0.00126 -0.01571 -0.00238 -0.01516 1.91755 A2 1.92072 -0.00222 0.00730 -0.04283 -0.03672 1.88400 A3 1.90733 -0.00056 -0.01467 -0.03262 -0.04742 1.85991 A4 1.91684 0.00114 0.00215 0.00934 0.00850 1.92534 A5 1.93411 0.00197 0.01732 0.03279 0.04936 1.98347 A6 1.85046 0.00100 0.00468 0.03642 0.03955 1.89001 A7 1.92261 0.00390 -0.00958 -0.03243 -0.04604 1.87657 A8 1.95748 -0.00448 0.04600 0.03024 0.06973 2.02721 A9 1.91404 0.00246 -0.00992 0.00215 -0.03498 1.87906 A10 1.91005 0.00156 -0.00949 0.03777 0.02917 1.93922 A11 1.84850 -0.00681 -0.08862 -0.22491 -0.32459 1.52391 A12 1.90793 0.00328 0.06973 0.17481 0.23412 2.14206 A13 1.94143 0.00439 0.00156 -0.00123 -0.00510 1.93633 A14 1.94909 0.00272 0.02028 0.00079 0.02519 1.97428 A15 1.90867 -0.00078 -0.01341 -0.00588 -0.02220 1.88647 A16 1.87643 -0.00498 -0.05293 -0.11600 -0.16850 1.70793 A17 1.92996 -0.00071 0.01317 0.02598 0.03498 1.96494 A18 1.93921 0.00205 0.01994 0.04462 0.06182 2.00103 A19 1.85742 0.00152 0.01132 0.04865 0.05341 1.91083 A20 1.93284 -0.00346 -0.00214 -0.02371 -0.02750 1.90534 A21 1.90916 0.00010 -0.01012 -0.02649 -0.03600 1.87316 A22 1.92190 0.00049 -0.00109 -0.00122 -0.00291 1.91899 A23 1.91527 0.00038 -0.00282 -0.01181 -0.01706 1.89820 A24 1.93091 0.00243 0.01067 0.04036 0.05239 1.98331 A25 1.85201 0.00022 0.00567 0.02408 0.02947 1.88149 A26 1.91112 -0.00572 -0.03315 -0.02236 -0.05873 1.85239 A27 1.93121 0.00188 0.01288 0.00870 0.02172 1.95293 A28 1.92058 0.00092 0.00517 -0.01362 -0.00751 1.91307 A29 1.93153 0.00210 0.01224 0.01801 0.03188 1.96341 A30 1.92275 0.00133 0.00630 -0.01310 -0.00770 1.91505 A31 1.84597 -0.00023 -0.00174 0.02364 0.02123 1.86720 D1 -1.00053 -0.00063 -0.04038 -0.07021 -0.10552 -1.10605 D2 1.13150 0.00105 -0.02784 -0.02405 -0.05327 1.07823 D3 -3.02840 0.00394 0.08129 0.21996 0.30260 -2.72580 D4 1.12208 -0.00151 -0.04315 -0.08871 -0.12791 0.99418 D5 -3.02908 0.00016 -0.03060 -0.04255 -0.07565 -3.10473 D6 -0.90579 0.00305 0.07852 0.20147 0.28021 -0.62558 D7 -3.13586 -0.00189 -0.04176 -0.08791 -0.12622 3.02111 D8 -1.00383 -0.00022 -0.02921 -0.04174 -0.07396 -1.07779 D9 1.11946 0.00267 0.07991 0.20227 0.28190 1.40136 D10 0.97148 -0.00126 0.00499 -0.01507 -0.01023 0.96125 D11 3.10512 -0.00122 0.00681 -0.00173 0.00392 3.10905 D12 -1.14435 0.00017 0.01532 0.02415 0.03866 -1.10569 D13 -1.15341 0.00160 0.00473 0.03403 0.03966 -1.11374 D14 0.98024 0.00164 0.00655 0.04737 0.05382 1.03406 D15 3.01395 0.00303 0.01506 0.07325 0.08855 3.10251 D16 3.09110 -0.00150 -0.01239 -0.03579 -0.04796 3.04314 D17 -1.05844 -0.00146 -0.01057 -0.02246 -0.03380 -1.09225 D18 0.97528 -0.00006 -0.00206 0.00343 0.00093 0.97621 D19 1.01623 0.00062 0.04211 0.12226 0.15418 1.17041 D20 -1.14359 0.00259 -0.00296 0.08035 0.07792 -1.06567 D21 3.08476 0.00168 -0.03079 -0.02097 -0.03497 3.04979 D22 -1.02025 -0.00077 -0.02968 -0.10300 -0.13021 -1.15046 D23 1.12162 -0.00039 -0.00867 -0.07360 -0.08419 1.03744 D24 3.13146 -0.00168 -0.03221 -0.08153 -0.11253 3.01893 D25 0.99194 -0.00019 0.00455 -0.00487 -0.00147 0.99047 D26 -1.12114 0.00148 0.01617 0.04233 0.05709 -1.06405 D27 3.13319 0.00088 0.01585 0.02933 0.04400 -3.10600 D28 -1.13773 -0.00057 -0.00120 -0.01616 -0.01678 -1.15451 D29 3.03238 0.00111 0.01042 0.03103 0.04178 3.07416 D30 1.00352 0.00050 0.01010 0.01803 0.02869 1.03221 D31 3.08692 -0.00329 -0.03529 -0.12128 -0.15798 2.92894 D32 0.97384 -0.00162 -0.02366 -0.07408 -0.09941 0.87442 D33 -1.05502 -0.00222 -0.02399 -0.08709 -0.11250 -1.16752 D34 -0.96022 0.00160 0.01710 0.06566 0.07951 -0.88071 D35 -3.09367 0.00170 0.01492 0.05789 0.07178 -3.02189 D36 1.15430 -0.00009 0.00606 0.02606 0.03062 1.18492 D37 1.14925 -0.00025 0.00116 0.00957 0.00873 1.15798 D38 -0.98421 -0.00016 -0.00102 0.00180 0.00100 -0.98321 D39 -3.01942 -0.00195 -0.00988 -0.03003 -0.04016 -3.05958 D40 -3.09622 0.00169 0.01265 0.05574 0.06662 -3.02959 D41 1.05352 0.00178 0.01046 0.04797 0.05889 1.11241 D42 -0.98170 0.00000 0.00160 0.01614 0.01773 -0.96397 Item Value Threshold Converged? Maximum Force 0.148911 0.000450 NO RMS Force 0.016346 0.000300 NO Maximum Displacement 0.702109 0.001800 NO RMS Displacement 0.123766 0.001200 NO Predicted change in Energy=-1.561130D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027104 0.008557 -0.028376 2 6 0 0.063483 0.121742 1.517577 3 8 0 1.363604 0.022955 1.904879 4 6 0 2.078830 1.097747 1.483068 5 6 0 2.201942 1.176968 -0.037365 6 6 0 0.789809 1.194848 -0.659869 7 1 0 0.812716 1.130565 -1.745928 8 1 0 0.287610 2.129474 -0.406538 9 1 0 2.719686 0.276518 -0.368499 10 1 0 2.814558 2.036226 -0.317219 11 1 0 1.629091 1.995375 1.915089 12 1 0 3.002450 0.872650 1.999430 13 9 0 -0.515753 1.209980 2.044091 14 1 0 -0.082063 -0.887914 1.929719 15 1 0 0.494685 -0.930577 -0.305971 16 1 0 -1.025952 -0.035913 -0.312486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550518 0.000000 3 O 2.350302 1.360175 0.000000 4 C 2.771350 2.239509 1.358179 0.000000 5 C 2.468843 2.846814 2.409745 1.527466 0.000000 6 C 1.545247 2.533846 2.877587 2.502636 1.543357 7 H 2.196832 3.497076 3.854695 3.468507 2.202564 8 H 2.170059 2.789881 3.307240 2.800632 2.169843 9 H 2.727176 3.261388 2.659230 2.124480 1.090192 10 H 3.459013 3.821013 3.331104 2.159415 1.091761 11 H 3.207938 2.473791 1.990233 1.092997 2.193177 12 H 3.702883 3.071412 1.848442 1.081837 2.209515 13 F 2.456263 1.340520 2.227193 2.656916 3.423363 14 H 2.156320 1.100204 1.708875 2.968469 3.653743 15 H 1.085202 2.149101 2.559707 3.134370 2.725550 16 H 1.091615 2.135615 3.260391 3.761499 3.459201 6 7 8 9 10 6 C 0.000000 7 H 1.088201 0.000000 8 H 1.090828 1.751433 0.000000 9 H 2.157001 2.502647 3.057758 0.000000 10 H 2.219220 2.620840 2.530245 1.763009 0.000000 11 H 2.824119 3.849339 2.684680 3.059189 2.527885 12 H 3.474401 4.346166 3.839094 2.458132 2.599245 13 F 3.002685 4.016887 2.737963 4.142463 4.165266 14 H 3.435698 4.287805 3.833978 3.806246 4.689322 15 H 2.174804 2.534350 3.068697 2.532118 3.766146 16 H 2.220909 2.606939 2.534402 3.759064 4.363863 11 12 13 14 15 11 H 0.000000 12 H 1.775877 0.000000 13 F 2.287759 3.534620 0.000000 14 H 3.352852 3.552276 2.145303 0.000000 15 H 3.844629 3.854268 3.335529 2.309278 0.000000 16 H 4.017147 4.732702 2.714038 2.577657 1.764314 16 16 H 0.000000 Stoichiometry C5H9FO Framework group C1[X(C5H9FO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026187 1.293167 -0.574603 2 6 0 -1.096210 0.194364 -0.347031 3 8 0 -0.536683 -0.998351 -0.685314 4 6 0 0.458568 -1.329787 0.177400 5 6 0 1.654551 -0.382341 0.105820 6 6 0 1.174535 1.060517 0.369815 7 1 0 1.961365 1.796035 0.214593 8 1 0 0.848870 1.156287 1.406481 9 1 0 2.053630 -0.439257 -0.907104 10 1 0 2.435750 -0.716105 0.791584 11 1 0 0.030975 -1.390850 1.181430 12 1 0 0.650395 -2.327468 -0.194362 13 9 0 -1.639063 0.142931 0.877574 14 1 0 -1.694725 0.115663 -1.266833 15 1 0 0.293214 1.239435 -1.610344 16 1 0 -0.525985 2.251168 -0.419498 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8434347 2.8253682 2.1690260 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 345.3718244190 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.32D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/152937/Gau-30137.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995455 -0.006135 0.017932 0.093332 Ang= -10.93 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30101353. 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) = -370.975934650 A.U. after 13 cycles NFock= 13 Conv=0.16D-08 -V/T= 2.0073 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 -0.021011178 0.026267317 0.008184934 2 6 0.023142228 -0.076175330 -0.028312898 3 8 0.011306847 -0.009400473 0.019383531 4 6 0.039041249 0.026924009 0.001953915 5 6 -0.002813783 0.001119603 0.000583552 6 6 0.002347698 -0.006257866 0.009740244 7 1 0.001298649 -0.001840947 -0.004678284 8 1 -0.002592247 0.003547897 0.000974836 9 1 0.003972899 -0.003272010 -0.003262139 10 1 -0.000130319 0.003169143 -0.002297643 11 1 0.004790127 0.008836654 -0.002266175 12 1 0.020091146 0.016640380 -0.005071165 13 9 -0.022130287 0.009301511 0.005236967 14 1 -0.056494723 0.005790004 0.006318785 15 1 0.001798435 -0.005940274 0.001749314 16 1 -0.002616741 0.001290380 -0.008237774 ------------------------------------------------------------------- Cartesian Forces: Max 0.076175330 RMS 0.018388806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071022647 RMS 0.014121994 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.49D-02 DEPred=-1.56D-02 R=-9.56D-01 Trust test=-9.56D-01 RLast= 9.19D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59486. Iteration 1 RMS(Cart)= 0.07554198 RMS(Int)= 0.00456700 Iteration 2 RMS(Cart)= 0.00431381 RMS(Int)= 0.00093590 Iteration 3 RMS(Cart)= 0.00001587 RMS(Int)= 0.00093582 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00093582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93005 -0.00666 -0.01009 0.00000 -0.01011 2.91994 R2 2.92009 0.00307 -0.02076 0.00000 -0.02079 2.89931 R3 2.05073 0.00547 0.01778 0.00000 0.01778 2.06852 R4 2.06285 0.00462 0.01129 0.00000 0.01129 2.07415 R5 2.57036 0.06506 0.14044 0.00000 0.14039 2.71075 R6 2.53322 0.01916 -0.11939 0.00000 -0.11939 2.41382 R7 2.07909 0.00453 0.01551 0.00000 0.01551 2.09459 R8 2.56659 0.07102 0.12587 0.00000 0.12589 2.69248 R9 2.88649 0.00185 -0.00567 0.00000 -0.00565 2.88085 R10 2.06546 0.00439 0.01065 0.00000 0.01065 2.07612 R11 2.04438 0.01127 0.01706 0.00000 0.01706 2.06144 R12 2.91652 0.00685 -0.01920 0.00000 -0.01914 2.89738 R13 2.06016 0.00557 0.01277 0.00000 0.01277 2.07294 R14 2.06313 0.00301 0.01110 0.00000 0.01110 2.07423 R15 2.05640 0.00480 0.01347 0.00000 0.01347 2.06987 R16 2.06137 0.00447 0.01348 0.00000 0.01348 2.07484 A1 1.91755 0.00949 0.00902 0.00000 0.00829 1.92584 A2 1.88400 -0.00629 0.02184 0.00000 0.02209 1.90610 A3 1.85991 0.00247 0.02821 0.00000 0.02833 1.88824 A4 1.92534 -0.00212 -0.00505 0.00000 -0.00436 1.92098 A5 1.98347 -0.00497 -0.02936 0.00000 -0.02920 1.95427 A6 1.89001 0.00129 -0.02353 0.00000 -0.02317 1.86684 A7 1.87657 -0.00712 0.02739 0.00000 0.02859 1.90516 A8 2.02721 -0.01180 -0.04148 0.00000 -0.04031 1.98691 A9 1.87906 0.00476 0.02081 0.00000 0.02653 1.90559 A10 1.93922 0.00275 -0.01735 0.00000 -0.01761 1.92161 A11 1.52391 0.03878 0.19309 0.00000 0.19570 1.71961 A12 2.14206 -0.01455 -0.13927 0.00000 -0.13681 2.00524 A13 1.93633 0.00822 0.00303 0.00000 0.00406 1.94039 A14 1.97428 -0.01864 -0.01499 0.00000 -0.01576 1.95852 A15 1.88647 0.00932 0.01321 0.00000 0.01385 1.90032 A16 1.70793 0.02478 0.10023 0.00000 0.10007 1.80800 A17 1.96494 -0.00364 -0.02081 0.00000 -0.02005 1.94489 A18 2.00103 -0.00693 -0.03678 0.00000 -0.03612 1.96491 A19 1.91083 -0.00072 -0.03177 0.00000 -0.03028 1.88054 A20 1.90534 0.00582 0.01636 0.00000 0.01665 1.92199 A21 1.87316 0.00175 0.02141 0.00000 0.02137 1.89453 A22 1.91899 -0.00334 0.00173 0.00000 0.00184 1.92083 A23 1.89820 -0.00218 0.01015 0.00000 0.01076 1.90896 A24 1.98331 -0.00248 -0.03117 0.00000 -0.03148 1.95183 A25 1.88149 0.00059 -0.01753 0.00000 -0.01749 1.86400 A26 1.85239 0.01964 0.03494 0.00000 0.03569 1.88808 A27 1.95293 -0.00873 -0.01292 0.00000 -0.01301 1.93993 A28 1.91307 -0.00335 0.00447 0.00000 0.00431 1.91737 A29 1.96341 -0.00743 -0.01897 0.00000 -0.01927 1.94414 A30 1.91505 -0.00421 0.00458 0.00000 0.00471 1.91976 A31 1.86720 0.00377 -0.01263 0.00000 -0.01249 1.85471 D1 -1.10605 0.02027 0.06277 0.00000 0.06175 -1.04430 D2 1.07823 0.00944 0.03169 0.00000 0.03215 1.11039 D3 -2.72580 -0.02161 -0.18000 0.00000 -0.18044 -2.90624 D4 0.99418 0.01945 0.07609 0.00000 0.07526 1.06943 D5 -3.10473 0.00862 0.04500 0.00000 0.04567 -3.05906 D6 -0.62558 -0.02243 -0.16668 0.00000 -0.16693 -0.79251 D7 3.02111 0.01912 0.07508 0.00000 0.07436 3.09547 D8 -1.07779 0.00829 0.04400 0.00000 0.04477 -1.03303 D9 1.40136 -0.02276 -0.16769 0.00000 -0.16783 1.23353 D10 0.96125 -0.00099 0.00609 0.00000 0.00601 0.96726 D11 3.10905 -0.00236 -0.00233 0.00000 -0.00215 3.10690 D12 -1.10569 -0.00529 -0.02300 0.00000 -0.02288 -1.12856 D13 -1.11374 0.00216 -0.02359 0.00000 -0.02384 -1.13759 D14 1.03406 0.00079 -0.03202 0.00000 -0.03200 1.00205 D15 3.10251 -0.00214 -0.05268 0.00000 -0.05273 3.04977 D16 3.04314 0.00557 0.02853 0.00000 0.02842 3.07157 D17 -1.09225 0.00420 0.02011 0.00000 0.02027 -1.07198 D18 0.97621 0.00127 -0.00055 0.00000 -0.00047 0.97574 D19 1.17041 -0.01200 -0.09171 0.00000 -0.08966 1.08075 D20 -1.06567 0.00645 -0.04635 0.00000 -0.04654 -1.11220 D21 3.04979 0.00490 0.02080 0.00000 0.01744 3.06723 D22 -1.15046 0.00840 0.07746 0.00000 0.07711 -1.07335 D23 1.03744 -0.00239 0.05008 0.00000 0.05058 1.08802 D24 3.01893 0.00986 0.06694 0.00000 0.06685 3.08578 D25 0.99047 -0.00670 0.00088 0.00000 0.00119 0.99166 D26 -1.06405 -0.00819 -0.03396 0.00000 -0.03363 -1.09769 D27 -3.10600 -0.00810 -0.02617 0.00000 -0.02592 -3.13192 D28 -1.15451 -0.00191 0.00998 0.00000 0.00988 -1.14463 D29 3.07416 -0.00340 -0.02485 0.00000 -0.02495 3.04921 D30 1.03221 -0.00330 -0.01707 0.00000 -0.01724 1.01497 D31 2.92894 0.00814 0.09397 0.00000 0.09440 3.02334 D32 0.87442 0.00665 0.05914 0.00000 0.05958 0.93400 D33 -1.16752 0.00675 0.06692 0.00000 0.06729 -1.10024 D34 -0.88071 -0.00597 -0.04730 0.00000 -0.04665 -0.92736 D35 -3.02189 -0.00391 -0.04270 0.00000 -0.04253 -3.06442 D36 1.18492 -0.00107 -0.01821 0.00000 -0.01794 1.16697 D37 1.15798 -0.00187 -0.00519 0.00000 -0.00477 1.15321 D38 -0.98321 0.00019 -0.00060 0.00000 -0.00065 -0.98386 D39 -3.05958 0.00303 0.02389 0.00000 0.02393 -3.03565 D40 -3.02959 -0.00426 -0.03963 0.00000 -0.03925 -3.06884 D41 1.11241 -0.00219 -0.03503 0.00000 -0.03513 1.07728 D42 -0.96397 0.00064 -0.01055 0.00000 -0.01055 -0.97451 Item Value Threshold Converged? Maximum Force 0.071023 0.000450 NO RMS Force 0.014122 0.000300 NO Maximum Displacement 0.426192 0.001800 NO RMS Displacement 0.074528 0.001200 NO Predicted change in Energy=-1.305245D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017933 0.000803 -0.023067 2 6 0 0.038765 0.065470 1.520605 3 8 0 1.398244 0.015300 1.975567 4 6 0 2.142825 1.131634 1.496561 5 6 0 2.210793 1.168654 -0.025951 6 6 0 0.796101 1.182202 -0.616922 7 1 0 0.819567 1.130136 -1.710760 8 1 0 0.292856 2.124857 -0.364616 9 1 0 2.741783 0.273875 -0.373403 10 1 0 2.799146 2.034697 -0.355522 11 1 0 1.702069 2.053012 1.901276 12 1 0 3.123424 1.002157 1.956611 13 9 0 -0.547698 1.092914 2.002286 14 1 0 -0.307594 -0.904389 1.930459 15 1 0 0.462913 -0.944328 -0.350012 16 1 0 -1.029329 -0.007792 -0.351511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545166 0.000000 3 O 2.428993 1.434465 0.000000 4 C 2.846614 2.358887 1.424798 0.000000 5 C 2.484456 2.885578 2.448783 1.524478 0.000000 6 C 1.534247 2.527780 2.906069 2.506598 1.533226 7 H 2.183190 3.490686 3.894449 3.469571 2.185308 8 H 2.168834 2.803515 3.338947 2.805861 2.169678 9 H 2.759831 3.307115 2.718385 2.142724 1.096952 10 H 3.461560 3.875231 3.387398 2.162520 1.097636 11 H 3.278867 2.619506 2.061577 1.098634 2.180618 12 H 3.816531 3.253091 1.987585 1.090865 2.188874 13 F 2.369535 1.277339 2.224557 2.737913 3.424727 14 H 2.177522 1.108409 1.938491 3.215309 3.803594 15 H 1.094611 2.167672 2.684035 3.246776 2.761303 16 H 1.097591 2.156620 3.362876 3.843985 3.462428 6 7 8 9 10 6 C 0.000000 7 H 1.095327 0.000000 8 H 1.097959 1.754708 0.000000 9 H 2.161027 2.493315 3.069765 0.000000 10 H 2.192548 2.563909 2.507929 1.761846 0.000000 11 H 2.814323 3.831098 2.669327 3.069283 2.509393 12 H 3.474467 4.332868 3.828925 2.470831 2.552891 13 F 2.945169 3.956957 2.715448 4.139493 4.200902 14 H 3.472917 4.320678 3.847628 3.999349 4.849306 15 H 2.168959 2.506440 3.073927 2.584147 3.785843 16 H 2.195159 2.561417 2.509290 3.781680 4.339239 11 12 13 14 15 11 H 0.000000 12 H 1.768505 0.000000 13 F 2.448150 3.672528 0.000000 14 H 3.575727 3.925238 2.012965 0.000000 15 H 3.948145 4.023386 3.271848 2.407451 0.000000 16 H 4.096644 4.857240 2.642703 2.555811 1.761785 16 16 H 0.000000 Stoichiometry C5H9FO Framework group C1[X(C5H9FO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202523 1.293171 -0.547380 2 6 0 -1.149215 0.091436 -0.330247 3 8 0 -0.454864 -1.120126 -0.658397 4 6 0 0.673085 -1.312993 0.190474 5 6 0 1.696823 -0.191873 0.052327 6 6 0 1.039069 1.161965 0.344330 7 1 0 1.736311 1.989618 0.175256 8 1 0 0.746714 1.217136 1.401212 9 1 0 2.081756 -0.195449 -0.974862 10 1 0 2.553082 -0.380556 0.712648 11 1 0 0.324579 -1.412876 1.227569 12 1 0 1.067012 -2.280869 -0.122614 13 9 0 -1.626608 0.017304 0.852206 14 1 0 -1.905177 0.072261 -1.140632 15 1 0 0.093853 1.332556 -1.600368 16 1 0 -0.763193 2.213213 -0.337910 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7877048 2.8262188 2.1069421 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 342.5118863244 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.27D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/152937/Gau-30137.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999264 -0.003077 0.006614 0.037672 Ang= -4.40 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998375 0.003002 -0.011308 -0.055774 Ang= 6.53 deg. Keep R1 ints in memory in canonical form, NReq=30101353. 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) = -371.001439919 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0080 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 -0.011658256 0.009544199 0.003509153 2 6 0.066452923 -0.096975656 -0.032066896 3 8 -0.009971413 0.004617419 -0.004845441 4 6 0.006017956 0.000834201 0.007185329 5 6 0.002807135 0.001681958 -0.001816930 6 6 0.000180662 0.000037899 0.000005383 7 1 0.000406921 -0.001327301 -0.000556022 8 1 -0.000159480 -0.000045909 0.001007510 9 1 0.000498924 -0.000895304 -0.000363244 10 1 -0.000866508 0.000817926 0.000438861 11 1 0.001144671 0.002487100 -0.001819513 12 1 0.004077388 0.002850137 -0.001881074 13 9 -0.046453989 0.065710578 0.028311774 14 1 -0.012882683 0.010572766 0.000917235 15 1 0.000668109 -0.001123820 0.003716696 16 1 -0.000262360 0.001213808 -0.001742822 ------------------------------------------------------------------- Cartesian Forces: Max 0.096975656 RMS 0.021868907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084845073 RMS 0.009503882 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00689 0.00714 0.00970 0.02570 0.02858 Eigenvalues --- 0.04206 0.04681 0.04976 0.05135 0.05673 Eigenvalues --- 0.06049 0.06094 0.07081 0.07551 0.07720 Eigenvalues --- 0.08001 0.08027 0.09407 0.10256 0.11769 Eigenvalues --- 0.11972 0.12599 0.14816 0.16644 0.19349 Eigenvalues --- 0.22541 0.28118 0.28846 0.29088 0.30174 Eigenvalues --- 0.30468 0.31951 0.32718 0.32772 0.32782 Eigenvalues --- 0.32810 0.32897 0.32915 0.32942 0.33071 Eigenvalues --- 0.33181 0.92757 RFO step: Lambda=-1.58805331D-02 EMin= 6.89137228D-03 Quartic linear search produced a step of -0.00337. Iteration 1 RMS(Cart)= 0.02297370 RMS(Int)= 0.00117934 Iteration 2 RMS(Cart)= 0.00117584 RMS(Int)= 0.00055839 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00055839 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91994 -0.00595 -0.00002 -0.01839 -0.01840 2.90154 R2 2.89931 0.00197 -0.00005 0.01182 0.01171 2.91102 R3 2.06852 0.00014 0.00004 -0.00466 -0.00462 2.06390 R4 2.07415 0.00076 0.00003 -0.00092 -0.00089 2.07326 R5 2.71075 -0.00102 0.00032 -0.04153 -0.04114 2.66960 R6 2.41382 0.08485 -0.00027 0.10875 0.10847 2.52229 R7 2.09459 -0.00488 0.00004 -0.01982 -0.01978 2.07481 R8 2.69248 0.00967 0.00029 -0.00319 -0.00284 2.68964 R9 2.88085 0.00141 -0.00001 0.00682 0.00680 2.88765 R10 2.07612 0.00096 0.00002 -0.00008 -0.00006 2.07606 R11 2.06144 0.00253 0.00004 0.00284 0.00288 2.06431 R12 2.89738 0.00302 -0.00004 0.01308 0.01297 2.91035 R13 2.07294 0.00107 0.00003 -0.00034 -0.00031 2.07263 R14 2.07423 0.00006 0.00003 -0.00298 -0.00296 2.07128 R15 2.06987 0.00062 0.00003 -0.00192 -0.00189 2.06798 R16 2.07484 0.00027 0.00003 -0.00303 -0.00300 2.07184 A1 1.92584 0.00224 0.00002 0.00476 0.00420 1.93003 A2 1.90610 -0.00384 0.00005 -0.04415 -0.04391 1.86219 A3 1.88824 0.00125 0.00006 0.01649 0.01672 1.90497 A4 1.92098 0.00016 -0.00001 0.00751 0.00740 1.92837 A5 1.95427 -0.00090 -0.00007 0.00208 0.00194 1.95622 A6 1.86684 0.00094 -0.00006 0.01212 0.01211 1.87895 A7 1.90516 0.00083 0.00006 0.02888 0.02788 1.93304 A8 1.98691 -0.00799 -0.00010 -0.06461 -0.06547 1.92144 A9 1.90559 0.00301 0.00003 0.02443 0.02139 1.92698 A10 1.92161 0.00309 -0.00004 0.01971 0.02039 1.94199 A11 1.71961 0.00844 0.00043 0.08571 0.08404 1.80365 A12 2.00524 -0.00482 -0.00033 -0.06868 -0.07111 1.93413 A13 1.94039 0.00540 0.00000 0.04701 0.04702 1.98741 A14 1.95852 -0.00407 -0.00003 -0.01012 -0.01049 1.94803 A15 1.90032 0.00255 0.00003 0.01547 0.01547 1.91579 A16 1.80800 0.00555 0.00023 0.02617 0.02646 1.83446 A17 1.94489 -0.00213 -0.00005 -0.01986 -0.01990 1.92499 A18 1.96491 -0.00150 -0.00009 -0.00989 -0.00993 1.95498 A19 1.88054 0.00036 -0.00008 0.00250 0.00201 1.88255 A20 1.92199 -0.00084 0.00004 -0.00348 -0.00375 1.91824 A21 1.89453 0.00083 0.00005 0.00050 0.00056 1.89508 A22 1.92083 -0.00038 0.00000 -0.00552 -0.00534 1.91549 A23 1.90896 -0.00043 0.00002 -0.00067 -0.00055 1.90842 A24 1.95183 0.00066 -0.00007 0.00159 0.00156 1.95339 A25 1.86400 0.00021 -0.00004 0.00792 0.00783 1.87183 A26 1.88808 0.00244 0.00008 0.01472 0.01453 1.90262 A27 1.93993 -0.00149 -0.00003 -0.00776 -0.00764 1.93229 A28 1.91737 -0.00053 0.00001 -0.00783 -0.00780 1.90957 A29 1.94414 -0.00090 -0.00004 -0.00216 -0.00207 1.94207 A30 1.91976 -0.00061 0.00001 -0.00600 -0.00589 1.91387 A31 1.85471 0.00102 -0.00003 0.00838 0.00828 1.86298 D1 -1.04430 0.00599 0.00015 0.06848 0.06914 -0.97517 D2 1.11039 0.00499 0.00007 0.07031 0.06958 1.17997 D3 -2.90624 -0.00557 -0.00041 -0.05560 -0.05592 -2.96217 D4 1.06943 0.00513 0.00018 0.05238 0.05321 1.12265 D5 -3.05906 0.00413 0.00010 0.05421 0.05366 -3.00540 D6 -0.79251 -0.00643 -0.00038 -0.07170 -0.07185 -0.86435 D7 3.09547 0.00488 0.00017 0.05213 0.05281 -3.13490 D8 -1.03303 0.00388 0.00010 0.05397 0.05326 -0.97977 D9 1.23353 -0.00668 -0.00038 -0.07195 -0.07225 1.16128 D10 0.96726 -0.00155 0.00001 -0.03181 -0.03189 0.93537 D11 3.10690 -0.00200 -0.00001 -0.02960 -0.02967 3.07723 D12 -1.12856 -0.00198 -0.00005 -0.02885 -0.02889 -1.15745 D13 -1.13759 0.00169 -0.00005 0.01526 0.01524 -1.12234 D14 1.00205 0.00124 -0.00007 0.01748 0.01746 1.01952 D15 3.04977 0.00126 -0.00012 0.01822 0.01824 3.06801 D16 3.07157 0.00098 0.00007 -0.00623 -0.00627 3.06529 D17 -1.07198 0.00053 0.00005 -0.00401 -0.00405 -1.07603 D18 0.97574 0.00055 0.00000 -0.00327 -0.00328 0.97246 D19 1.08075 -0.00354 -0.00022 -0.04911 -0.05077 1.02998 D20 -1.11220 0.00388 -0.00011 -0.00093 -0.00107 -1.11327 D21 3.06723 0.00381 0.00006 0.02527 0.02638 3.09360 D22 -1.07335 0.00218 0.00018 0.03416 0.03438 -1.03898 D23 1.08802 -0.00150 0.00011 0.01298 0.01282 1.10084 D24 3.08578 0.00268 0.00015 0.03505 0.03546 3.12124 D25 0.99166 -0.00235 0.00000 -0.01850 -0.01844 0.97322 D26 -1.09769 -0.00183 -0.00008 -0.01591 -0.01588 -1.11357 D27 -3.13192 -0.00235 -0.00006 -0.02264 -0.02263 3.12863 D28 -1.14463 -0.00116 0.00002 -0.01674 -0.01669 -1.16132 D29 3.04921 -0.00064 -0.00006 -0.01416 -0.01414 3.03507 D30 1.01497 -0.00116 -0.00004 -0.02089 -0.02088 0.99409 D31 3.02334 0.00098 0.00021 0.00142 0.00154 3.02488 D32 0.93400 0.00150 0.00013 0.00401 0.00409 0.93809 D33 -1.10024 0.00098 0.00015 -0.00272 -0.00265 -1.10289 D34 -0.92736 -0.00098 -0.00011 -0.00208 -0.00200 -0.92935 D35 -3.06442 -0.00018 -0.00010 -0.00091 -0.00091 -3.06534 D36 1.16697 -0.00050 -0.00004 -0.00617 -0.00616 1.16081 D37 1.15321 -0.00075 -0.00001 -0.00400 -0.00393 1.14928 D38 -0.98386 0.00006 0.00000 -0.00283 -0.00284 -0.98670 D39 -3.03565 -0.00027 0.00005 -0.00809 -0.00809 -3.04373 D40 -3.06884 -0.00035 -0.00009 0.00636 0.00641 -3.06243 D41 1.07728 0.00045 -0.00008 0.00752 0.00749 1.08477 D42 -0.97451 0.00013 -0.00002 0.00227 0.00225 -0.97227 Item Value Threshold Converged? Maximum Force 0.084845 0.000450 NO RMS Force 0.009504 0.000300 NO Maximum Displacement 0.122463 0.001800 NO RMS Displacement 0.023187 0.001200 NO Predicted change in Energy=-8.632696D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007611 -0.001351 -0.020289 2 6 0 0.061262 0.024054 1.513992 3 8 0 1.398962 0.029933 1.968117 4 6 0 2.161157 1.137178 1.500320 5 6 0 2.224006 1.172573 -0.026056 6 6 0 0.798744 1.181822 -0.609507 7 1 0 0.816798 1.129378 -1.702428 8 1 0 0.298721 2.121453 -0.346641 9 1 0 2.753563 0.277672 -0.374868 10 1 0 2.805534 2.042335 -0.352725 11 1 0 1.732810 2.072503 1.885828 12 1 0 3.149680 1.011806 1.948000 13 9 0 -0.612502 1.078290 1.978921 14 1 0 -0.342302 -0.909901 1.926712 15 1 0 0.448484 -0.950062 -0.333992 16 1 0 -1.040728 0.001516 -0.343785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535429 0.000000 3 O 2.427055 1.412694 0.000000 4 C 2.871630 2.376718 1.423294 0.000000 5 C 2.508095 2.892802 2.441936 1.528079 0.000000 6 C 1.540444 2.528548 2.886392 2.511878 1.540089 7 H 2.182413 3.483954 3.875642 3.473465 2.189138 8 H 2.167382 2.813792 3.308035 2.801559 2.170224 9 H 2.782774 3.298575 2.717701 2.146165 1.096790 10 H 3.480739 3.884472 3.378538 2.160627 1.096072 11 H 3.303099 2.669921 2.071309 1.098605 2.169434 12 H 3.843598 3.271443 2.007359 1.092388 2.186233 13 F 2.355208 1.334740 2.268294 2.815264 3.474852 14 H 2.176859 1.097941 1.979142 3.261848 3.838742 15 H 1.092168 2.124591 2.676473 3.264126 2.784400 16 H 1.097120 2.160145 3.361218 3.865555 3.482932 6 7 8 9 10 6 C 0.000000 7 H 1.094328 0.000000 8 H 1.096370 1.758060 0.000000 9 H 2.166532 2.497775 3.070273 0.000000 10 H 2.198551 2.571043 2.508069 1.765567 0.000000 11 H 2.809357 3.821537 2.653851 3.061715 2.482492 12 H 3.478023 4.333796 3.824221 2.468112 2.544359 13 F 2.949964 3.949410 2.706798 4.184699 4.248403 14 H 3.479899 4.321207 3.842935 4.036332 4.880616 15 H 2.177962 2.516415 3.075189 2.611970 3.809262 16 H 2.201678 2.562887 2.507641 3.804454 4.354165 11 12 13 14 15 11 H 0.000000 12 H 1.771007 0.000000 13 F 2.549041 3.762896 0.000000 14 H 3.633524 3.985893 2.007147 0.000000 15 H 3.963961 4.043868 3.254146 2.395358 0.000000 16 H 4.117362 4.881852 2.595724 2.544334 1.767299 16 16 H 0.000000 Stoichiometry C5H9FO Framework group C1[X(C5H9FO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.304230 1.269699 -0.551211 2 6 0 -1.139896 -0.005945 -0.372507 3 8 0 -0.361693 -1.155201 -0.635784 4 6 0 0.783217 -1.279525 0.200572 5 6 0 1.720341 -0.081507 0.053684 6 6 0 0.952549 1.222851 0.338329 7 1 0 1.582696 2.100489 0.164489 8 1 0 0.653885 1.252382 1.392821 9 1 0 2.102903 -0.061007 -0.974019 10 1 0 2.582846 -0.202177 0.719189 11 1 0 0.468435 -1.390974 1.247197 12 1 0 1.260463 -2.212777 -0.106980 13 9 0 -1.660434 -0.044704 0.855934 14 1 0 -1.930295 -0.055516 -1.132959 15 1 0 -0.024520 1.316368 -1.605922 16 1 0 -0.930844 2.143718 -0.334146 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7726876 2.7832450 2.0797403 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 340.7934275476 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.40D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/152937/Gau-30137.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999406 0.005767 0.001863 -0.033936 Ang= 3.95 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30101353. 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) = -371.011931509 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0083 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 -0.002607585 0.005731531 0.002729598 2 6 0.029920263 -0.038617136 -0.019758253 3 8 -0.009599023 -0.001355900 0.003569540 4 6 0.002716492 0.004790089 -0.001652893 5 6 -0.001284344 -0.000718365 -0.000567337 6 6 0.001097020 -0.002251960 0.002508296 7 1 0.000410602 -0.000769774 -0.001005075 8 1 -0.000651947 0.000570033 0.000560949 9 1 0.000830681 -0.000599805 -0.000680985 10 1 -0.000553505 0.001106604 -0.000551567 11 1 -0.000142096 0.000727023 0.000369726 12 1 0.001297311 0.000199641 -0.000395190 13 9 -0.018869780 0.028746311 0.014695539 14 1 -0.004142980 0.003733660 0.002659107 15 1 0.001106787 -0.002161261 -0.002082384 16 1 0.000472102 0.000869308 -0.000399071 ------------------------------------------------------------------- Cartesian Forces: Max 0.038617136 RMS 0.009612815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037348081 RMS 0.004208889 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 5 DE= -1.05D-02 DEPred=-8.63D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-01 DXNew= 4.2426D-01 8.7816D-01 Trust test= 1.22D+00 RLast= 2.93D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00679 0.00700 0.00919 0.02565 0.02817 Eigenvalues --- 0.04191 0.04679 0.04993 0.05223 0.05678 Eigenvalues --- 0.05850 0.06205 0.07216 0.07501 0.07824 Eigenvalues --- 0.07970 0.08182 0.09036 0.10472 0.11608 Eigenvalues --- 0.12097 0.12628 0.15376 0.16823 0.19842 Eigenvalues --- 0.22881 0.26050 0.28877 0.29582 0.30081 Eigenvalues --- 0.30416 0.32163 0.32763 0.32780 0.32801 Eigenvalues --- 0.32836 0.32898 0.32929 0.32949 0.33097 Eigenvalues --- 0.33832 0.66795 RFO step: Lambda=-2.61324886D-03 EMin= 6.78754169D-03 Quartic linear search produced a step of 0.68369. Iteration 1 RMS(Cart)= 0.01981281 RMS(Int)= 0.00139168 Iteration 2 RMS(Cart)= 0.00100022 RMS(Int)= 0.00104147 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00104147 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00104147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90154 -0.00140 -0.01258 0.00338 -0.00885 2.89269 R2 2.91102 -0.00223 0.00801 -0.01669 -0.00874 2.90228 R3 2.06390 0.00292 -0.00316 0.01318 0.01002 2.07392 R4 2.07326 -0.00033 -0.00061 -0.00377 -0.00438 2.06888 R5 2.66960 -0.00443 -0.02813 -0.03522 -0.06322 2.60639 R6 2.52229 0.03735 0.07416 0.02369 0.09785 2.62014 R7 2.07481 -0.00065 -0.01352 0.00228 -0.01124 2.06356 R8 2.68964 0.00704 -0.00194 0.01555 0.01368 2.70331 R9 2.88765 0.00091 0.00465 0.00229 0.00660 2.89425 R10 2.07606 0.00080 -0.00004 0.00176 0.00172 2.07778 R11 2.06431 0.00099 0.00197 -0.00017 0.00180 2.06612 R12 2.91035 -0.00193 0.00887 -0.01423 -0.00549 2.90486 R13 2.07263 0.00111 -0.00021 0.00298 0.00277 2.07540 R14 2.07128 0.00075 -0.00202 0.00278 0.00076 2.07203 R15 2.06798 0.00105 -0.00129 0.00326 0.00196 2.06995 R16 2.07184 0.00092 -0.00205 0.00314 0.00109 2.07293 A1 1.93003 0.00024 0.00287 -0.00069 0.00167 1.93170 A2 1.86219 0.00020 -0.03002 0.03148 0.00187 1.86406 A3 1.90497 0.00083 0.01143 -0.00601 0.00532 1.91028 A4 1.92837 -0.00033 0.00506 -0.00975 -0.00490 1.92347 A5 1.95622 -0.00097 0.00133 -0.01225 -0.01077 1.94544 A6 1.87895 0.00010 0.00828 -0.00064 0.00761 1.88655 A7 1.93304 0.00220 0.01906 0.03460 0.05114 1.98419 A8 1.92144 0.00004 -0.04476 0.01273 -0.03196 1.88948 A9 1.92698 0.00257 0.01463 0.03134 0.04042 1.96740 A10 1.94199 -0.00254 0.01394 -0.04206 -0.02707 1.91493 A11 1.80365 0.00078 0.05745 -0.00359 0.04830 1.85195 A12 1.93413 -0.00299 -0.04862 -0.03373 -0.08299 1.85114 A13 1.98741 -0.00101 0.03215 -0.01238 0.01932 2.00673 A14 1.94803 -0.00048 -0.00717 0.01523 0.00706 1.95509 A15 1.91579 -0.00006 0.01058 -0.00901 0.00177 1.91757 A16 1.83446 0.00102 0.01809 -0.01703 0.00139 1.83585 A17 1.92499 -0.00006 -0.01361 0.01184 -0.00155 1.92343 A18 1.95498 -0.00046 -0.00679 -0.00446 -0.01110 1.94388 A19 1.88255 0.00010 0.00137 0.00153 0.00252 1.88507 A20 1.91824 -0.00148 -0.00257 0.00005 -0.00305 1.91519 A21 1.89508 0.00100 0.00038 0.00773 0.00796 1.90304 A22 1.91549 0.00043 -0.00365 0.00014 -0.00321 1.91228 A23 1.90842 0.00050 -0.00037 0.00668 0.00645 1.91486 A24 1.95339 -0.00021 0.00107 -0.01594 -0.01480 1.93858 A25 1.87183 -0.00016 0.00536 0.00211 0.00743 1.87926 A26 1.90262 0.00211 0.00993 0.00276 0.01204 1.91466 A27 1.93229 -0.00111 -0.00522 -0.00131 -0.00605 1.92624 A28 1.90957 -0.00049 -0.00533 -0.00541 -0.01081 1.89876 A29 1.94207 -0.00018 -0.00142 -0.00150 -0.00292 1.93915 A30 1.91387 -0.00106 -0.00403 0.00057 -0.00295 1.91092 A31 1.86298 0.00066 0.00566 0.00476 0.01026 1.87325 D1 -0.97517 0.00153 0.04727 0.01649 0.06534 -0.90983 D2 1.17997 -0.00016 0.04757 -0.00431 0.04275 1.22272 D3 -2.96217 -0.00218 -0.03823 -0.01716 -0.05619 -3.01836 D4 1.12265 0.00138 0.03638 0.02349 0.06150 1.18415 D5 -3.00540 -0.00030 0.03669 0.00268 0.03892 -2.96648 D6 -0.86435 -0.00232 -0.04912 -0.01017 -0.06003 -0.92438 D7 -3.13490 0.00203 0.03611 0.03649 0.07417 -3.06073 D8 -0.97977 0.00034 0.03641 0.01569 0.05159 -0.92818 D9 1.16128 -0.00168 -0.04939 0.00284 -0.04736 1.11392 D10 0.93537 -0.00092 -0.02180 -0.01458 -0.03600 0.89938 D11 3.07723 -0.00046 -0.02028 -0.01546 -0.03556 3.04167 D12 -1.15745 -0.00061 -0.01975 -0.01370 -0.03311 -1.19056 D13 -1.12234 -0.00111 0.01042 -0.04699 -0.03630 -1.15864 D14 1.01952 -0.00064 0.01194 -0.04787 -0.03586 0.98366 D15 3.06801 -0.00080 0.01247 -0.04611 -0.03341 3.03461 D16 3.06529 -0.00036 -0.00429 -0.03134 -0.03548 3.02981 D17 -1.07603 0.00010 -0.00277 -0.03221 -0.03505 -1.11108 D18 0.97246 -0.00005 -0.00224 -0.03046 -0.03260 0.93987 D19 1.02998 -0.00181 -0.03471 -0.03855 -0.07562 0.95435 D20 -1.11327 -0.00164 -0.00073 -0.04983 -0.05079 -1.16406 D21 3.09360 0.00267 0.01803 0.01245 0.03289 3.12649 D22 -1.03898 0.00073 0.02350 0.03424 0.05767 -0.98131 D23 1.10084 0.00029 0.00876 0.05336 0.06178 1.16262 D24 3.12124 0.00091 0.02425 0.04186 0.06630 -3.09564 D25 0.97322 -0.00011 -0.01261 -0.00365 -0.01631 0.95691 D26 -1.11357 -0.00045 -0.01086 -0.01650 -0.02722 -1.14079 D27 3.12863 -0.00108 -0.01547 -0.02355 -0.03894 3.08970 D28 -1.16132 0.00033 -0.01141 -0.01094 -0.02237 -1.18369 D29 3.03507 -0.00001 -0.00966 -0.02379 -0.03328 3.00180 D30 0.99409 -0.00063 -0.01428 -0.03084 -0.04499 0.94910 D31 3.02488 0.00055 0.00105 -0.01800 -0.01722 3.00766 D32 0.93809 0.00022 0.00280 -0.03086 -0.02813 0.90996 D33 -1.10289 -0.00041 -0.00181 -0.03790 -0.03985 -1.14274 D34 -0.92935 -0.00069 -0.00137 -0.00089 -0.00166 -0.93101 D35 -3.06534 -0.00061 -0.00062 -0.00014 -0.00031 -3.06565 D36 1.16081 -0.00065 -0.00421 -0.00547 -0.00934 1.15147 D37 1.14928 -0.00006 -0.00268 0.01267 0.01019 1.15947 D38 -0.98670 0.00002 -0.00194 0.01341 0.01154 -0.97516 D39 -3.04373 -0.00002 -0.00553 0.00809 0.00251 -3.04122 D40 -3.06243 -0.00006 0.00438 0.00975 0.01437 -3.04806 D41 1.08477 0.00002 0.00512 0.01050 0.01572 1.10049 D42 -0.97227 -0.00002 0.00154 0.00518 0.00669 -0.96557 Item Value Threshold Converged? Maximum Force 0.037348 0.000450 NO RMS Force 0.004209 0.000300 NO Maximum Displacement 0.069644 0.001800 NO RMS Displacement 0.019685 0.001200 NO Predicted change in Energy=-2.518811D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007736 -0.004356 -0.025603 2 6 0 0.092466 -0.010909 1.502780 3 8 0 1.382916 0.045270 1.986398 4 6 0 2.161737 1.143692 1.503360 5 6 0 2.228250 1.171565 -0.026511 6 6 0 0.805269 1.171893 -0.607946 7 1 0 0.826049 1.114085 -1.701590 8 1 0 0.300594 2.108206 -0.339775 9 1 0 2.771722 0.284157 -0.377661 10 1 0 2.788011 2.055810 -0.353666 11 1 0 1.749318 2.089656 1.882831 12 1 0 3.153426 1.006866 1.942935 13 9 0 -0.634357 1.067868 1.982782 14 1 0 -0.358907 -0.900768 1.946464 15 1 0 0.430126 -0.956636 -0.370846 16 1 0 -1.042557 0.032800 -0.332352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530744 0.000000 3 O 2.437567 1.379240 0.000000 4 C 2.880184 2.369596 1.430532 0.000000 5 C 2.512662 2.880719 2.456610 1.531569 0.000000 6 C 1.535820 2.522354 2.886794 2.509664 1.537186 7 H 2.174736 3.474441 3.879913 3.472268 2.185260 8 H 2.155780 2.815843 3.292143 2.791288 2.165937 9 H 2.801214 3.286568 2.752204 2.156181 1.098254 10 H 3.475893 3.870876 3.390054 2.161648 1.096473 11 H 3.325675 2.702215 2.079541 1.099516 2.172062 12 H 3.846177 3.255623 2.015258 1.093341 2.182154 13 F 2.365493 1.386518 2.261660 2.837911 3.498932 14 H 2.197051 1.091991 1.982556 3.275639 3.857535 15 H 1.097471 2.125768 2.732806 3.304921 2.807322 16 H 1.094802 2.158216 3.355544 3.856348 3.476852 6 7 8 9 10 6 C 0.000000 7 H 1.095368 0.000000 8 H 1.096947 1.766046 0.000000 9 H 2.169803 2.495439 3.071654 0.000000 10 H 2.185688 2.559891 2.488007 1.771890 0.000000 11 H 2.817355 3.827825 2.653135 3.068380 2.466161 12 H 3.471034 4.325592 3.816067 2.460320 2.551116 13 F 2.965673 3.963524 2.711219 4.217495 4.260002 14 H 3.489448 4.332673 3.836112 4.075100 4.892346 15 H 2.174302 2.493095 3.067735 2.650035 3.825539 16 H 2.188138 2.556497 2.472128 3.822820 4.332006 11 12 13 14 15 11 H 0.000000 12 H 1.774138 0.000000 13 F 2.595370 3.788484 0.000000 14 H 3.659412 3.996945 1.988144 0.000000 15 H 4.012384 4.077413 3.281967 2.448596 0.000000 16 H 4.114883 4.871552 2.568626 2.555764 1.774616 16 16 H 0.000000 Stoichiometry C5H9FO Framework group C1[X(C5H9FO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297494 1.279597 -0.540978 2 6 0 -1.115853 -0.007460 -0.410791 3 8 0 -0.380647 -1.155217 -0.621568 4 6 0 0.784541 -1.285248 0.198095 5 6 0 1.726443 -0.086491 0.051435 6 6 0 0.959562 1.214340 0.338963 7 1 0 1.592132 2.091643 0.165687 8 1 0 0.654795 1.234229 1.392536 9 1 0 2.121769 -0.064779 -0.972971 10 1 0 2.576746 -0.201954 0.734007 11 1 0 0.489492 -1.409908 1.249923 12 1 0 1.263974 -2.211304 -0.130479 13 9 0 -1.678360 -0.038310 0.856121 14 1 0 -1.950888 -0.049257 -1.113225 15 1 0 -0.016106 1.371103 -1.597808 16 1 0 -0.924682 2.138326 -0.280569 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7672971 2.7658744 2.0663041 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 340.0134036465 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.51D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/152937/Gau-30137.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001794 0.000863 0.001993 Ang= -0.32 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30101353. 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) = -371.014888263 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0085 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 0.002698520 -0.000586440 0.002293424 2 6 -0.003451137 -0.004819440 -0.004946702 3 8 0.005293942 -0.003364178 0.002730553 4 6 0.003679213 0.004193194 -0.003199387 5 6 -0.002383498 -0.001007984 0.001432650 6 6 0.000184658 -0.000597408 0.001054272 7 1 0.000012450 0.000244595 -0.000343267 8 1 0.000011239 0.000560606 -0.000451292 9 1 0.000336125 0.000323576 -0.000172283 10 1 0.000539051 0.000047915 0.000060803 11 1 -0.000846238 -0.001177093 0.000376572 12 1 -0.000187711 -0.000202916 0.000389949 13 9 -0.005500142 0.010291289 0.002281684 14 1 0.000590454 -0.003259654 -0.000517296 15 1 -0.000613205 -0.000040023 -0.001455810 16 1 -0.000363721 -0.000606040 0.000466129 ------------------------------------------------------------------- Cartesian Forces: Max 0.010291289 RMS 0.002623751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011672724 RMS 0.001612066 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 5 6 DE= -2.96D-03 DEPred=-2.52D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 7.1352D-01 9.5415D-01 Trust test= 1.17D+00 RLast= 3.18D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00658 0.00686 0.00838 0.02544 0.02808 Eigenvalues --- 0.04185 0.04709 0.04917 0.05201 0.05285 Eigenvalues --- 0.05932 0.06192 0.07132 0.07475 0.07908 Eigenvalues --- 0.07921 0.08161 0.09187 0.10922 0.11711 Eigenvalues --- 0.12206 0.12821 0.15262 0.17017 0.19889 Eigenvalues --- 0.22901 0.27275 0.28927 0.29576 0.29928 Eigenvalues --- 0.30708 0.32552 0.32771 0.32783 0.32787 Eigenvalues --- 0.32890 0.32897 0.32931 0.32959 0.33126 Eigenvalues --- 0.33861 0.55046 RFO step: Lambda=-6.75380355D-04 EMin= 6.58040516D-03 Quartic linear search produced a step of -0.00095. Iteration 1 RMS(Cart)= 0.01123178 RMS(Int)= 0.00013489 Iteration 2 RMS(Cart)= 0.00013709 RMS(Int)= 0.00002632 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89269 -0.00154 0.00001 -0.00814 -0.00813 2.88456 R2 2.90228 0.00004 0.00001 -0.00015 -0.00015 2.90213 R3 2.07392 0.00026 -0.00001 0.00127 0.00126 2.07518 R4 2.06888 0.00020 0.00000 0.00010 0.00011 2.06898 R5 2.60639 0.00688 0.00006 0.01349 0.01353 2.61992 R6 2.62014 0.01167 -0.00009 0.02098 0.02089 2.64103 R7 2.06356 0.00220 0.00001 0.00417 0.00418 2.06775 R8 2.70331 0.00282 -0.00001 0.00989 0.00989 2.71320 R9 2.89425 -0.00150 -0.00001 -0.00316 -0.00316 2.89108 R10 2.07778 -0.00057 0.00000 -0.00166 -0.00166 2.07612 R11 2.06612 0.00001 0.00000 0.00030 0.00030 2.06641 R12 2.90486 -0.00035 0.00001 -0.00060 -0.00057 2.90429 R13 2.07540 -0.00005 0.00000 0.00002 0.00002 2.07542 R14 2.07203 0.00030 0.00000 0.00074 0.00074 2.07277 R15 2.06995 0.00033 0.00000 0.00100 0.00099 2.07094 R16 2.07293 0.00037 0.00000 0.00096 0.00095 2.07388 A1 1.93170 0.00015 0.00000 -0.00266 -0.00274 1.92897 A2 1.86406 0.00112 0.00000 0.01375 0.01377 1.87783 A3 1.91028 -0.00088 -0.00001 -0.00799 -0.00800 1.90228 A4 1.92347 -0.00039 0.00000 0.00179 0.00176 1.92524 A5 1.94544 0.00038 0.00001 0.00051 0.00052 1.94596 A6 1.88655 -0.00038 -0.00001 -0.00495 -0.00493 1.88162 A7 1.98419 -0.00093 -0.00005 -0.00669 -0.00682 1.97736 A8 1.88948 -0.00135 0.00003 -0.01354 -0.01352 1.87596 A9 1.96740 -0.00088 -0.00004 -0.00278 -0.00280 1.96460 A10 1.91493 0.00130 0.00003 0.00386 0.00377 1.91870 A11 1.85195 0.00015 -0.00005 0.00422 0.00418 1.85613 A12 1.85114 0.00201 0.00008 0.01718 0.01723 1.86837 A13 2.00673 -0.00112 -0.00002 -0.00443 -0.00450 2.00223 A14 1.95509 -0.00035 -0.00001 -0.00433 -0.00437 1.95072 A15 1.91757 -0.00081 0.00000 -0.01203 -0.01203 1.90554 A16 1.83585 -0.00012 0.00000 0.00204 0.00205 1.83790 A17 1.92343 0.00065 0.00000 0.00300 0.00294 1.92637 A18 1.94388 0.00062 0.00001 0.00661 0.00663 1.95051 A19 1.88507 -0.00003 0.00000 0.00472 0.00468 1.88975 A20 1.91519 0.00089 0.00000 0.00421 0.00421 1.91941 A21 1.90304 -0.00017 -0.00001 0.00083 0.00080 1.90384 A22 1.91228 -0.00046 0.00000 -0.00345 -0.00344 1.90885 A23 1.91486 -0.00004 -0.00001 0.00142 0.00141 1.91628 A24 1.93858 -0.00017 0.00001 0.00045 0.00046 1.93905 A25 1.87926 -0.00008 -0.00001 -0.00361 -0.00361 1.87565 A26 1.91466 0.00081 -0.00001 0.00201 0.00198 1.91664 A27 1.92624 -0.00019 0.00001 -0.00005 -0.00002 1.92623 A28 1.89876 0.00003 0.00001 0.00239 0.00239 1.90115 A29 1.93915 -0.00032 0.00000 -0.00158 -0.00159 1.93756 A30 1.91092 -0.00026 0.00000 -0.00032 -0.00031 1.91061 A31 1.87325 -0.00008 -0.00001 -0.00247 -0.00248 1.87076 D1 -0.90983 -0.00068 -0.00006 -0.01725 -0.01731 -0.92714 D2 1.22272 -0.00061 -0.00004 -0.02660 -0.02659 1.19613 D3 -3.01836 0.00049 0.00005 -0.01571 -0.01564 -3.03400 D4 1.18415 -0.00037 -0.00006 -0.00822 -0.00827 1.17588 D5 -2.96648 -0.00031 -0.00004 -0.01756 -0.01755 -2.98404 D6 -0.92438 0.00080 0.00006 -0.00667 -0.00660 -0.93099 D7 -3.06073 -0.00066 -0.00007 -0.01065 -0.01075 -3.07148 D8 -0.92818 -0.00059 -0.00005 -0.02000 -0.02003 -0.94821 D9 1.11392 0.00051 0.00004 -0.00911 -0.00908 1.10484 D10 0.89938 0.00072 0.00003 0.00633 0.00638 0.90576 D11 3.04167 0.00074 0.00003 0.00566 0.00571 3.04738 D12 -1.19056 0.00054 0.00003 0.00407 0.00411 -1.18645 D13 -1.15864 -0.00051 0.00003 -0.01010 -0.01005 -1.16869 D14 0.98366 -0.00050 0.00003 -0.01077 -0.01073 0.97293 D15 3.03461 -0.00069 0.00003 -0.01236 -0.01232 3.02229 D16 3.02981 -0.00003 0.00003 -0.00540 -0.00536 3.02445 D17 -1.11108 -0.00001 0.00003 -0.00607 -0.00603 -1.11711 D18 0.93987 -0.00021 0.00003 -0.00766 -0.00763 0.93224 D19 0.95435 0.00040 0.00007 0.01853 0.01862 0.97297 D20 -1.16406 0.00183 0.00005 0.03777 0.03789 -1.12617 D21 3.12649 -0.00121 -0.00003 0.01372 0.01367 3.14016 D22 -0.98131 0.00030 -0.00005 -0.00477 -0.00482 -0.98612 D23 1.16262 0.00031 -0.00006 -0.01251 -0.01251 1.15011 D24 -3.09564 -0.00018 -0.00006 -0.01168 -0.01172 -3.10736 D25 0.95691 -0.00006 0.00002 -0.00627 -0.00623 0.95067 D26 -1.14079 -0.00045 0.00003 -0.01107 -0.01104 -1.15183 D27 3.08970 0.00001 0.00004 -0.00522 -0.00517 3.08452 D28 -1.18369 0.00075 0.00002 0.01005 0.01009 -1.17360 D29 3.00180 0.00036 0.00003 0.00524 0.00529 3.00709 D30 0.94910 0.00082 0.00004 0.01110 0.01116 0.96025 D31 3.00766 -0.00003 0.00002 -0.00216 -0.00214 3.00551 D32 0.90996 -0.00043 0.00003 -0.00696 -0.00695 0.90302 D33 -1.14274 0.00003 0.00004 -0.00111 -0.00108 -1.14382 D34 -0.93101 -0.00019 0.00000 0.00374 0.00377 -0.92725 D35 -3.06565 -0.00030 0.00000 0.00348 0.00350 -3.06215 D36 1.15147 0.00017 0.00001 0.00769 0.00771 1.15919 D37 1.15947 0.00012 -0.00001 0.00824 0.00825 1.16772 D38 -0.97516 0.00002 -0.00001 0.00798 0.00798 -0.96718 D39 -3.04122 0.00049 0.00000 0.01219 0.01220 -3.02903 D40 -3.04806 -0.00010 -0.00001 0.00496 0.00496 -3.04310 D41 1.10049 -0.00020 -0.00001 0.00470 0.00469 1.10517 D42 -0.96557 0.00026 -0.00001 0.00891 0.00891 -0.95667 Item Value Threshold Converged? Maximum Force 0.011673 0.000450 NO RMS Force 0.001612 0.000300 NO Maximum Displacement 0.058840 0.001800 NO RMS Displacement 0.011270 0.001200 NO Predicted change in Energy=-3.402987D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010145 -0.011437 -0.022420 2 6 0 0.090308 -0.010702 1.501914 3 8 0 1.389950 0.034142 1.982566 4 6 0 2.169369 1.140743 1.503646 5 6 0 2.226677 1.175020 -0.024791 6 6 0 0.803052 1.168304 -0.603804 7 1 0 0.824103 1.111363 -1.698015 8 1 0 0.295425 2.104140 -0.337486 9 1 0 2.778124 0.295467 -0.383226 10 1 0 2.780278 2.064990 -0.348195 11 1 0 1.744010 2.076494 1.891515 12 1 0 3.161487 1.006804 1.943537 13 9 0 -0.625493 1.099004 1.959502 14 1 0 -0.372322 -0.896739 1.947104 15 1 0 0.428444 -0.963113 -0.376314 16 1 0 -1.041757 0.024719 -0.323933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526441 0.000000 3 O 2.434319 1.386400 0.000000 4 C 2.884206 2.376620 1.435766 0.000000 5 C 2.514100 2.881117 2.455849 1.529894 0.000000 6 C 1.535740 2.516368 2.884455 2.511758 1.536883 7 H 2.175046 3.469443 3.876501 3.472929 2.184249 8 H 2.157850 2.810342 3.296288 2.798136 2.165820 9 H 2.808217 3.297248 2.755411 2.155309 1.098264 10 H 3.477257 3.868764 3.389661 2.157952 1.096864 11 H 3.320978 2.691265 2.074813 1.098638 2.172061 12 H 3.851332 3.265347 2.021371 1.093499 2.185516 13 F 2.359052 1.397571 2.279577 2.832102 3.475351 14 H 2.192959 1.094204 1.993339 3.287580 3.864628 15 H 1.098137 2.132877 2.735567 3.315310 2.815817 16 H 1.094858 2.148614 3.351600 3.859648 3.477835 6 7 8 9 10 6 C 0.000000 7 H 1.095894 0.000000 8 H 1.097452 1.765262 0.000000 9 H 2.170578 2.492499 3.072000 0.000000 10 H 2.186048 2.560867 2.485185 1.769870 0.000000 11 H 2.817238 3.829156 2.658497 3.068533 2.467850 12 H 3.475233 4.328417 3.823810 2.463086 2.552863 13 F 2.935316 3.934325 2.671056 4.209353 4.225857 14 H 3.486121 4.330220 3.830211 4.095986 4.896848 15 H 2.176010 2.491363 3.070382 2.665534 3.834230 16 H 2.188477 2.559362 2.472293 3.829923 4.332580 11 12 13 14 15 11 H 0.000000 12 H 1.776565 0.000000 13 F 2.564108 3.788135 0.000000 14 H 3.649941 4.013888 2.011776 0.000000 15 H 4.014097 4.090453 3.289247 2.458435 0.000000 16 H 4.108344 4.875774 2.557624 2.540637 1.772018 16 16 H 0.000000 Stoichiometry C5H9FO Framework group C1[X(C5H9FO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.324942 1.267568 -0.554575 2 6 0 -1.120011 -0.027831 -0.413760 3 8 0 -0.358042 -1.165289 -0.632160 4 6 0 0.807662 -1.275738 0.198719 5 6 0 1.722023 -0.057216 0.058274 6 6 0 0.927799 1.229553 0.332946 7 1 0 1.545810 2.117603 0.158555 8 1 0 0.618941 1.251067 1.385820 9 1 0 2.131603 -0.031183 -0.960426 10 1 0 2.567212 -0.154916 0.750531 11 1 0 0.494981 -1.400774 1.244473 12 1 0 1.305134 -2.194958 -0.122681 13 9 0 -1.655541 -0.053636 0.876877 14 1 0 -1.961287 -0.082051 -1.111326 15 1 0 -0.041019 1.369620 -1.610452 16 1 0 -0.972363 2.112615 -0.298734 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7360797 2.7766713 2.0808691 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 339.8199115830 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.53D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/152937/Gau-30137.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.001950 -0.001152 -0.008628 Ang= 1.02 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=30101353. 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) = -371.015255360 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0086 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 0.001271367 -0.000344519 0.000186830 2 6 0.000138424 -0.000843929 -0.003575309 3 8 0.000907941 -0.002119134 0.002305186 4 6 -0.000051548 0.002002655 -0.001962349 5 6 -0.000813201 -0.000492449 0.000870529 6 6 0.000018223 -0.000084964 0.000279366 7 1 0.000092404 0.000123618 -0.000021177 8 1 0.000039654 -0.000045514 -0.000307675 9 1 0.000128201 0.000120665 -0.000063877 10 1 0.000279159 0.000032742 -0.000188691 11 1 0.000034900 -0.000423462 0.000161689 12 1 -0.000471613 -0.000452242 0.000145549 13 9 -0.001641354 0.002741934 0.002008646 14 1 0.000722437 -0.000275433 0.000731595 15 1 -0.000288905 0.000323043 -0.000336967 16 1 -0.000366088 -0.000263011 -0.000233344 ------------------------------------------------------------------- Cartesian Forces: Max 0.003575309 RMS 0.001044733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003676787 RMS 0.000528933 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 5 6 7 DE= -3.67D-04 DEPred=-3.40D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 9.01D-02 DXNew= 1.2000D+00 2.7043D-01 Trust test= 1.08D+00 RLast= 9.01D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00669 0.00686 0.00858 0.02558 0.02796 Eigenvalues --- 0.04261 0.04753 0.04860 0.05176 0.05334 Eigenvalues --- 0.05812 0.06170 0.07367 0.07540 0.07926 Eigenvalues --- 0.07954 0.08141 0.09145 0.10917 0.11598 Eigenvalues --- 0.12049 0.12882 0.16758 0.16931 0.20141 Eigenvalues --- 0.22915 0.26182 0.28539 0.29089 0.29618 Eigenvalues --- 0.31042 0.32415 0.32741 0.32770 0.32786 Eigenvalues --- 0.32877 0.32911 0.32936 0.32973 0.33258 Eigenvalues --- 0.33485 0.42836 RFO step: Lambda=-1.04327871D-04 EMin= 6.69001922D-03 Quartic linear search produced a step of 0.13205. Iteration 1 RMS(Cart)= 0.00338344 RMS(Int)= 0.00001051 Iteration 2 RMS(Cart)= 0.00000997 RMS(Int)= 0.00000642 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88456 0.00036 -0.00107 0.00056 -0.00051 2.88404 R2 2.90213 -0.00030 -0.00002 -0.00071 -0.00073 2.90139 R3 2.07518 -0.00028 0.00017 -0.00109 -0.00092 2.07425 R4 2.06898 0.00041 0.00001 0.00134 0.00136 2.07034 R5 2.61992 0.00083 0.00179 0.00129 0.00308 2.62299 R6 2.64103 0.00368 0.00276 0.00844 0.01119 2.65222 R7 2.06775 0.00021 0.00055 0.00000 0.00055 2.06830 R8 2.71320 0.00086 0.00131 0.00374 0.00505 2.71826 R9 2.89108 -0.00056 -0.00042 -0.00225 -0.00267 2.88842 R10 2.07612 -0.00032 -0.00022 -0.00122 -0.00144 2.07469 R11 2.06641 -0.00031 0.00004 -0.00096 -0.00092 2.06550 R12 2.90429 -0.00041 -0.00008 -0.00102 -0.00109 2.90320 R13 2.07542 -0.00001 0.00000 -0.00004 -0.00004 2.07538 R14 2.07277 0.00022 0.00010 0.00066 0.00076 2.07353 R15 2.07094 0.00002 0.00013 0.00001 0.00014 2.07108 R16 2.07388 -0.00013 0.00013 -0.00056 -0.00043 2.07345 A1 1.92897 -0.00007 -0.00036 0.00107 0.00070 1.92966 A2 1.87783 0.00019 0.00182 0.00196 0.00379 1.88162 A3 1.90228 0.00012 -0.00106 0.00119 0.00013 1.90242 A4 1.92524 -0.00001 0.00023 -0.00221 -0.00199 1.92325 A5 1.94596 -0.00005 0.00007 0.00120 0.00126 1.94722 A6 1.88162 -0.00017 -0.00065 -0.00325 -0.00389 1.87772 A7 1.97736 0.00028 -0.00090 0.00401 0.00310 1.98046 A8 1.87596 0.00098 -0.00178 0.00497 0.00317 1.87913 A9 1.96460 0.00056 -0.00037 0.00486 0.00449 1.96909 A10 1.91870 -0.00046 0.00050 -0.00143 -0.00096 1.91774 A11 1.85613 -0.00110 0.00055 -0.00838 -0.00783 1.84830 A12 1.86837 -0.00033 0.00228 -0.00467 -0.00242 1.86596 A13 2.00223 -0.00124 -0.00059 -0.00694 -0.00754 1.99470 A14 1.95072 0.00043 -0.00058 0.00113 0.00055 1.95127 A15 1.90554 -0.00014 -0.00159 -0.00065 -0.00224 1.90330 A16 1.83790 -0.00073 0.00027 -0.00650 -0.00623 1.83167 A17 1.92637 0.00023 0.00039 0.00375 0.00412 1.93049 A18 1.95051 0.00016 0.00088 0.00063 0.00150 1.95201 A19 1.88975 0.00000 0.00062 0.00118 0.00178 1.89154 A20 1.91941 0.00018 0.00056 0.00145 0.00201 1.92141 A21 1.90384 -0.00007 0.00011 0.00001 0.00011 1.90395 A22 1.90885 0.00003 -0.00045 0.00032 -0.00013 1.90871 A23 1.91628 0.00012 0.00019 0.00040 0.00059 1.91686 A24 1.93905 -0.00016 0.00006 0.00023 0.00029 1.93933 A25 1.87565 -0.00009 -0.00048 -0.00249 -0.00297 1.87268 A26 1.91664 0.00002 0.00026 -0.00176 -0.00151 1.91513 A27 1.92623 0.00008 0.00000 0.00064 0.00064 1.92686 A28 1.90115 0.00004 0.00032 0.00205 0.00237 1.90352 A29 1.93756 0.00000 -0.00021 -0.00134 -0.00155 1.93602 A30 1.91061 -0.00005 -0.00004 0.00174 0.00170 1.91231 A31 1.87076 -0.00009 -0.00033 -0.00122 -0.00155 1.86922 D1 -0.92714 -0.00052 -0.00229 0.00040 -0.00189 -0.92902 D2 1.19613 -0.00024 -0.00351 0.00462 0.00112 1.19725 D3 -3.03400 0.00029 -0.00207 0.00483 0.00277 -3.03124 D4 1.17588 -0.00046 -0.00109 -0.00045 -0.00154 1.17434 D5 -2.98404 -0.00018 -0.00232 0.00377 0.00146 -2.98258 D6 -0.93099 0.00035 -0.00087 0.00398 0.00311 -0.92788 D7 -3.07148 -0.00050 -0.00142 -0.00259 -0.00401 -3.07549 D8 -0.94821 -0.00022 -0.00265 0.00163 -0.00101 -0.94922 D9 1.10484 0.00032 -0.00120 0.00184 0.00064 1.10548 D10 0.90576 -0.00009 0.00084 -0.00399 -0.00315 0.90261 D11 3.04738 -0.00003 0.00075 -0.00643 -0.00568 3.04170 D12 -1.18645 -0.00007 0.00054 -0.00632 -0.00577 -1.19222 D13 -1.16869 -0.00027 -0.00133 -0.00570 -0.00703 -1.17572 D14 0.97293 -0.00021 -0.00142 -0.00814 -0.00956 0.96338 D15 3.02229 -0.00025 -0.00163 -0.00803 -0.00965 3.01263 D16 3.02445 -0.00002 -0.00071 -0.00093 -0.00164 3.02281 D17 -1.11711 0.00004 -0.00080 -0.00337 -0.00417 -1.12128 D18 0.93224 0.00000 -0.00101 -0.00326 -0.00426 0.92798 D19 0.97297 0.00013 0.00246 -0.00090 0.00157 0.97454 D20 -1.12617 -0.00098 0.00500 -0.00893 -0.00390 -1.13007 D21 3.14016 0.00024 0.00180 0.00182 0.00361 -3.13942 D22 -0.98612 -0.00012 -0.00064 -0.00169 -0.00232 -0.98845 D23 1.15011 0.00035 -0.00165 0.00336 0.00171 1.15182 D24 -3.10736 -0.00010 -0.00155 0.00104 -0.00050 -3.10786 D25 0.95067 0.00047 -0.00082 0.00586 0.00504 0.95571 D26 -1.15183 0.00027 -0.00146 0.00447 0.00302 -1.14881 D27 3.08452 0.00040 -0.00068 0.00729 0.00661 3.09113 D28 -1.17360 0.00020 0.00133 0.00329 0.00463 -1.16897 D29 3.00709 -0.00001 0.00070 0.00190 0.00261 3.00970 D30 0.96025 0.00013 0.00147 0.00472 0.00620 0.96645 D31 3.00551 -0.00006 -0.00028 -0.00118 -0.00147 3.00404 D32 0.90302 -0.00026 -0.00092 -0.00257 -0.00350 0.89952 D33 -1.14382 -0.00013 -0.00014 0.00024 0.00009 -1.14373 D34 -0.92725 0.00003 0.00050 -0.00018 0.00033 -0.92692 D35 -3.06215 -0.00009 0.00046 0.00111 0.00158 -3.06058 D36 1.15919 0.00006 0.00102 0.00234 0.00336 1.16255 D37 1.16772 0.00012 0.00109 0.00099 0.00209 1.16981 D38 -0.96718 0.00001 0.00105 0.00229 0.00334 -0.96384 D39 -3.02903 0.00015 0.00161 0.00351 0.00512 -3.02391 D40 -3.04310 -0.00002 0.00065 -0.00170 -0.00104 -3.04415 D41 1.10517 -0.00013 0.00062 -0.00041 0.00021 1.10538 D42 -0.95667 0.00001 0.00118 0.00081 0.00199 -0.95468 Item Value Threshold Converged? Maximum Force 0.003677 0.000450 NO RMS Force 0.000529 0.000300 NO Maximum Displacement 0.013228 0.001800 NO RMS Displacement 0.003386 0.001200 NO Predicted change in Energy=-5.685387D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010245 -0.010311 -0.022992 2 6 0 0.092167 -0.010671 1.500976 3 8 0 1.392519 0.030397 1.984735 4 6 0 2.168188 1.141864 1.502979 5 6 0 2.225041 1.174891 -0.024090 6 6 0 0.802952 1.168581 -0.605342 7 1 0 0.827530 1.109162 -1.699420 8 1 0 0.295181 2.105608 -0.344485 9 1 0 2.777677 0.295901 -0.382007 10 1 0 2.780643 2.063823 -0.348282 11 1 0 1.739857 2.074053 1.893992 12 1 0 3.159069 1.006345 1.943967 13 9 0 -0.625508 1.102055 1.966357 14 1 0 -0.367179 -0.896553 1.950571 15 1 0 0.426118 -0.960659 -0.381768 16 1 0 -1.042702 0.024713 -0.323591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526169 0.000000 3 O 2.437890 1.388028 0.000000 4 C 2.883195 2.374490 1.438440 0.000000 5 C 2.511977 2.877592 2.457303 1.528484 0.000000 6 C 1.535351 2.516431 2.889905 2.511892 1.536305 7 H 2.175221 3.469485 3.880199 3.471858 2.182680 8 H 2.159087 2.815240 3.306949 2.801800 2.166390 9 H 2.807371 3.294173 2.755109 2.154136 1.098242 10 H 3.476053 3.866676 3.391854 2.156914 1.097266 11 H 3.318276 2.686153 2.074947 1.097877 2.173231 12 H 3.849365 3.261357 2.018623 1.093015 2.184963 13 F 2.366232 1.403494 2.284999 2.832144 3.477473 14 H 2.196094 1.094496 1.989206 3.283834 3.861317 15 H 1.097648 2.135117 2.741616 3.317783 2.815073 16 H 1.095575 2.149006 3.355399 3.859301 3.477177 6 7 8 9 10 6 C 0.000000 7 H 1.095967 0.000000 8 H 1.097222 1.764128 0.000000 9 H 2.170481 2.489989 3.072333 0.000000 10 H 2.186046 2.559609 2.485816 1.768246 0.000000 11 H 2.818570 3.830922 2.664370 3.069049 2.472070 12 H 3.475138 4.326767 3.827172 2.461777 2.552620 13 F 2.942543 3.943260 2.682309 4.212644 4.228997 14 H 3.488076 4.332743 3.836531 4.093041 4.894623 15 H 2.173857 2.486263 3.069288 2.666228 3.833066 16 H 2.189579 2.562559 2.473963 3.830437 4.333191 11 12 13 14 15 11 H 0.000000 12 H 1.776699 0.000000 13 F 2.558314 3.785853 0.000000 14 H 3.642430 4.006930 2.015295 0.000000 15 H 4.014283 4.092331 3.297635 2.464394 0.000000 16 H 4.106106 4.874454 2.564874 2.544970 1.769682 16 16 H 0.000000 Stoichiometry C5H9FO Framework group C1[X(C5H9FO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.313925 1.270997 -0.554674 2 6 0 -1.117359 -0.019124 -0.415844 3 8 0 -0.365683 -1.164973 -0.636376 4 6 0 0.798094 -1.279453 0.201257 5 6 0 1.720103 -0.068525 0.060499 6 6 0 0.937604 1.225072 0.333508 7 1 0 1.564386 2.106484 0.156307 8 1 0 0.630938 1.253741 1.386613 9 1 0 2.131873 -0.047038 -0.957400 10 1 0 2.565461 -0.172615 0.752256 11 1 0 0.478217 -1.402437 1.244276 12 1 0 1.287191 -2.202526 -0.120304 13 9 0 -1.659758 -0.045928 0.878328 14 1 0 -1.958067 -0.072925 -1.114584 15 1 0 -0.026763 1.375854 -1.608891 16 1 0 -0.957053 2.120798 -0.300689 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7275316 2.7724246 2.0788117 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 339.5599770171 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.56D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/152937/Gau-30137.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000137 0.000596 0.003372 Ang= -0.39 deg. Keep R1 ints in memory in canonical form, NReq=30101353. 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) = -371.015314993 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0086 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 0.000183749 0.000231639 0.000130194 2 6 -0.000269226 -0.000384625 -0.000245463 3 8 -0.000332281 -0.000087188 0.000053950 4 6 0.000092781 0.000248608 -0.000434365 5 6 -0.000176274 -0.000003059 0.000397895 6 6 0.000085899 0.000006227 -0.000091178 7 1 -0.000006796 0.000005738 0.000000329 8 1 0.000007226 -0.000014438 -0.000002069 9 1 -0.000010579 -0.000033612 0.000003292 10 1 0.000042233 -0.000009218 -0.000061053 11 1 -0.000021334 -0.000041684 0.000051381 12 1 0.000032791 0.000059413 -0.000003187 13 9 0.000286095 0.000041397 0.000080007 14 1 0.000057390 0.000027079 -0.000040588 15 1 0.000018126 -0.000046592 0.000152141 16 1 0.000010199 0.000000316 0.000008714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434365 RMS 0.000151952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000295823 RMS 0.000085096 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 8 DE= -5.96D-05 DEPred=-5.69D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-02 DXNew= 1.2000D+00 1.0053D-01 Trust test= 1.05D+00 RLast= 3.35D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00667 0.00681 0.00850 0.02550 0.02792 Eigenvalues --- 0.04261 0.04755 0.04834 0.05170 0.05336 Eigenvalues --- 0.05754 0.06154 0.07363 0.07537 0.07928 Eigenvalues --- 0.07984 0.08189 0.09185 0.10953 0.11577 Eigenvalues --- 0.12082 0.13126 0.16307 0.16919 0.20128 Eigenvalues --- 0.22890 0.24199 0.27631 0.29059 0.29528 Eigenvalues --- 0.30995 0.32328 0.32753 0.32772 0.32787 Eigenvalues --- 0.32874 0.32907 0.32935 0.32996 0.33316 Eigenvalues --- 0.33461 0.44712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.57029730D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01174 -0.01174 Iteration 1 RMS(Cart)= 0.00142293 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88404 -0.00025 -0.00001 -0.00076 -0.00077 2.88327 R2 2.90139 -0.00005 -0.00001 -0.00002 -0.00003 2.90136 R3 2.07425 0.00000 -0.00001 -0.00006 -0.00007 2.07418 R4 2.07034 -0.00001 0.00002 0.00002 0.00004 2.07037 R5 2.62299 -0.00019 0.00004 -0.00032 -0.00028 2.62271 R6 2.65222 -0.00009 0.00013 0.00013 0.00026 2.65248 R7 2.06830 -0.00006 0.00001 -0.00015 -0.00014 2.06816 R8 2.71826 0.00030 0.00006 0.00107 0.00113 2.71938 R9 2.88842 -0.00029 -0.00003 -0.00122 -0.00125 2.88716 R10 2.07469 -0.00001 -0.00002 -0.00008 -0.00010 2.07459 R11 2.06550 0.00002 -0.00001 0.00006 0.00004 2.06554 R12 2.90320 -0.00015 -0.00001 -0.00047 -0.00048 2.90271 R13 2.07538 0.00002 0.00000 0.00006 0.00006 2.07544 R14 2.07353 0.00003 0.00001 0.00012 0.00013 2.07366 R15 2.07108 0.00000 0.00000 0.00000 0.00000 2.07108 R16 2.07345 -0.00001 -0.00001 -0.00005 -0.00005 2.07339 A1 1.92966 0.00016 0.00001 0.00116 0.00117 1.93083 A2 1.88162 -0.00019 0.00004 -0.00170 -0.00166 1.87996 A3 1.90242 -0.00001 0.00000 -0.00007 -0.00007 1.90235 A4 1.92325 0.00007 -0.00002 0.00043 0.00041 1.92366 A5 1.94722 -0.00008 0.00001 0.00005 0.00007 1.94729 A6 1.87772 0.00004 -0.00005 0.00002 -0.00002 1.87770 A7 1.98046 -0.00006 0.00004 -0.00070 -0.00067 1.97979 A8 1.87913 0.00019 0.00004 0.00051 0.00055 1.87968 A9 1.96909 0.00003 0.00005 0.00076 0.00081 1.96990 A10 1.91774 -0.00024 -0.00001 -0.00225 -0.00226 1.91548 A11 1.84830 0.00004 -0.00009 0.00043 0.00034 1.84865 A12 1.86596 0.00004 -0.00003 0.00125 0.00123 1.86718 A13 1.99470 -0.00002 -0.00009 -0.00099 -0.00108 1.99362 A14 1.95127 -0.00005 0.00001 -0.00064 -0.00063 1.95064 A15 1.90330 -0.00001 -0.00003 -0.00035 -0.00038 1.90292 A16 1.83167 0.00004 -0.00007 0.00044 0.00036 1.83204 A17 1.93049 0.00009 0.00005 0.00068 0.00073 1.93122 A18 1.95201 -0.00005 0.00002 -0.00006 -0.00005 1.95196 A19 1.89154 -0.00002 0.00002 -0.00008 -0.00006 1.89148 A20 1.92141 0.00004 0.00002 0.00007 0.00009 1.92150 A21 1.90395 -0.00004 0.00000 -0.00030 -0.00029 1.90365 A22 1.90871 0.00004 0.00000 0.00067 0.00067 1.90938 A23 1.91686 0.00000 0.00001 -0.00029 -0.00028 1.91658 A24 1.93933 -0.00005 0.00000 0.00011 0.00011 1.93944 A25 1.87268 0.00000 -0.00003 -0.00027 -0.00031 1.87237 A26 1.91513 -0.00005 -0.00002 -0.00039 -0.00041 1.91472 A27 1.92686 0.00002 0.00001 0.00015 0.00016 1.92702 A28 1.90352 0.00000 0.00003 0.00005 0.00008 1.90360 A29 1.93602 0.00004 -0.00002 0.00025 0.00024 1.93625 A30 1.91231 -0.00001 0.00002 -0.00001 0.00001 1.91233 A31 1.86922 -0.00001 -0.00002 -0.00005 -0.00007 1.86915 D1 -0.92902 0.00004 -0.00002 0.00026 0.00024 -0.92878 D2 1.19725 -0.00018 0.00001 -0.00267 -0.00266 1.19459 D3 -3.03124 0.00000 0.00003 -0.00035 -0.00032 -3.03156 D4 1.17434 0.00010 -0.00002 0.00042 0.00040 1.17474 D5 -2.98258 -0.00012 0.00002 -0.00251 -0.00250 -2.98507 D6 -0.92788 0.00007 0.00004 -0.00020 -0.00016 -0.92804 D7 -3.07549 0.00004 -0.00005 -0.00052 -0.00056 -3.07605 D8 -0.94922 -0.00017 -0.00001 -0.00345 -0.00346 -0.95268 D9 1.10548 0.00001 0.00001 -0.00113 -0.00113 1.10435 D10 0.90261 -0.00008 -0.00004 -0.00137 -0.00141 0.90120 D11 3.04170 -0.00004 -0.00007 -0.00121 -0.00128 3.04042 D12 -1.19222 -0.00004 -0.00007 -0.00116 -0.00122 -1.19345 D13 -1.17572 0.00001 -0.00008 -0.00026 -0.00035 -1.17607 D14 0.96338 0.00004 -0.00011 -0.00011 -0.00022 0.96316 D15 3.01263 0.00004 -0.00011 -0.00005 -0.00017 3.01247 D16 3.02281 -0.00004 -0.00002 -0.00062 -0.00064 3.02217 D17 -1.12128 0.00000 -0.00005 -0.00046 -0.00051 -1.12179 D18 0.92798 0.00000 -0.00005 -0.00040 -0.00045 0.92752 D19 0.97454 -0.00003 0.00002 0.00133 0.00135 0.97588 D20 -1.13007 -0.00006 -0.00005 0.00276 0.00271 -1.12736 D21 -3.13942 -0.00001 0.00004 0.00215 0.00219 -3.13722 D22 -0.98845 -0.00007 -0.00003 -0.00289 -0.00291 -0.99136 D23 1.15182 0.00001 0.00002 -0.00270 -0.00268 1.14914 D24 -3.10786 -0.00001 -0.00001 -0.00273 -0.00273 -3.11059 D25 0.95571 0.00004 0.00006 0.00199 0.00204 0.95776 D26 -1.14881 0.00003 0.00004 0.00249 0.00252 -1.14629 D27 3.09113 0.00004 0.00008 0.00260 0.00268 3.09381 D28 -1.16897 0.00003 0.00005 0.00240 0.00246 -1.16651 D29 3.00970 0.00002 0.00003 0.00290 0.00293 3.01263 D30 0.96645 0.00002 0.00007 0.00302 0.00309 0.96954 D31 3.00404 0.00003 -0.00002 0.00207 0.00206 3.00610 D32 0.89952 0.00002 -0.00004 0.00257 0.00253 0.90205 D33 -1.14373 0.00002 0.00000 0.00269 0.00269 -1.14104 D34 -0.92692 0.00004 0.00000 0.00050 0.00051 -0.92642 D35 -3.06058 0.00002 0.00002 0.00040 0.00042 -3.06015 D36 1.16255 0.00001 0.00004 0.00032 0.00036 1.16290 D37 1.16981 0.00002 0.00002 0.00000 0.00002 1.16983 D38 -0.96384 0.00001 0.00004 -0.00010 -0.00006 -0.96391 D39 -3.02391 0.00000 0.00006 -0.00019 -0.00013 -3.02403 D40 -3.04415 -0.00001 -0.00001 -0.00046 -0.00047 -3.04462 D41 1.10538 -0.00002 0.00000 -0.00056 -0.00055 1.10483 D42 -0.95468 -0.00003 0.00002 -0.00064 -0.00062 -0.95530 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.007572 0.001800 NO RMS Displacement 0.001424 0.001200 NO Predicted change in Energy=-2.390314D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010317 -0.009638 -0.022834 2 6 0 0.092377 -0.011610 1.500718 3 8 0 1.392977 0.028468 1.983463 4 6 0 2.167260 1.142052 1.502589 5 6 0 2.224776 1.174956 -0.023793 6 6 0 0.803236 1.168828 -0.605714 7 1 0 0.828130 1.108906 -1.699759 8 1 0 0.295597 2.106076 -0.345519 9 1 0 2.777075 0.295478 -0.381131 10 1 0 2.781152 2.063299 -0.348501 11 1 0 1.736695 2.072995 1.893967 12 1 0 3.158222 1.008476 1.944046 13 9 0 -0.621501 1.102964 1.967930 14 1 0 -0.367518 -0.897149 1.950247 15 1 0 0.425715 -0.960421 -0.380889 16 1 0 -1.042709 0.025519 -0.323218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525761 0.000000 3 O 2.436889 1.387879 0.000000 4 C 2.881963 2.374042 1.439036 0.000000 5 C 2.511393 2.877359 2.456705 1.527820 0.000000 6 C 1.535335 2.517103 2.889991 2.511218 1.536048 7 H 2.175325 3.469862 3.879758 3.471225 2.182624 8 H 2.159110 2.816821 3.308300 2.801422 2.166154 9 H 2.806497 3.292910 2.752876 2.153361 1.098274 10 H 3.475724 3.867088 3.391995 2.156872 1.097335 11 H 3.315399 2.684028 2.075149 1.097824 2.173132 12 H 3.848958 3.261368 2.019421 1.093038 2.184359 13 F 2.366478 1.403633 2.283178 2.827589 3.474685 14 H 2.196243 1.094422 1.989274 3.283875 3.861404 15 H 1.097610 2.133494 2.739280 3.316755 2.814955 16 H 1.095595 2.148613 3.354601 3.857994 3.476682 6 7 8 9 10 6 C 0.000000 7 H 1.095968 0.000000 8 H 1.097193 1.764060 0.000000 9 H 2.170073 2.489745 3.072013 0.000000 10 H 2.185952 2.559504 2.485925 1.768127 0.000000 11 H 2.817315 3.830121 2.663297 3.068881 2.473793 12 H 3.474614 4.326284 3.826415 2.461724 2.551589 13 F 2.942424 3.943781 2.683160 4.209565 4.226837 14 H 3.488820 4.333171 3.837919 4.092205 4.895163 15 H 2.174114 2.486659 3.069460 2.665741 3.833017 16 H 2.189628 2.562934 2.473919 3.829749 4.333024 11 12 13 14 15 11 H 0.000000 12 H 1.776640 0.000000 13 F 2.550984 3.780979 0.000000 14 H 3.640417 4.007778 2.016251 0.000000 15 H 4.011889 4.092490 3.297145 2.463212 0.000000 16 H 4.102822 4.873859 2.566644 2.544767 1.769653 16 16 H 0.000000 Stoichiometry C5H9FO Framework group C1[X(C5H9FO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.311005 1.272113 -0.553346 2 6 0 -1.117979 -0.015472 -0.415997 3 8 0 -0.369063 -1.162602 -0.638317 4 6 0 0.793807 -1.280509 0.201120 5 6 0 1.719165 -0.073029 0.059920 6 6 0 0.941239 1.222873 0.333622 7 1 0 1.570449 2.102414 0.155717 8 1 0 0.635767 1.252600 1.387014 9 1 0 2.129717 -0.052698 -0.958529 10 1 0 2.565360 -0.179598 0.750385 11 1 0 0.471895 -1.401782 1.243657 12 1 0 1.280475 -2.205389 -0.119010 13 9 0 -1.657354 -0.044862 0.879532 14 1 0 -1.959517 -0.066448 -1.113832 15 1 0 -0.025025 1.376127 -1.607928 16 1 0 -0.951800 2.123489 -0.298649 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7280914 2.7741466 2.0808995 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 339.6253453293 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.55D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/152937/Gau-30137.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000406 -0.000285 0.001208 Ang= -0.15 deg. Keep R1 ints in memory in canonical form, NReq=30101353. 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) = -371.015317787 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0086 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 -0.000083293 0.000026253 -0.000000260 2 6 0.000056503 0.000239550 -0.000053709 3 8 0.000096000 -0.000042412 0.000061533 4 6 0.000036493 0.000021096 -0.000076228 5 6 -0.000022919 0.000018370 0.000086451 6 6 0.000021696 -0.000006300 -0.000020231 7 1 -0.000015295 -0.000025283 0.000010653 8 1 -0.000010683 -0.000003946 0.000007401 9 1 0.000003214 -0.000020031 0.000008542 10 1 0.000009701 -0.000012803 -0.000016261 11 1 -0.000004506 -0.000034869 0.000026737 12 1 -0.000009007 -0.000000814 0.000024272 13 9 -0.000066224 -0.000148475 0.000004919 14 1 -0.000044684 0.000034801 -0.000041367 15 1 0.000023866 -0.000043675 0.000010213 16 1 0.000009138 -0.000001462 -0.000032666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239550 RMS 0.000054513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108407 RMS 0.000029664 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 8 9 DE= -2.79D-06 DEPred=-2.39D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-02 DXNew= 1.2000D+00 3.6921D-02 Trust test= 1.17D+00 RLast= 1.23D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00649 0.00685 0.00913 0.02565 0.02748 Eigenvalues --- 0.04176 0.04765 0.04829 0.05180 0.05301 Eigenvalues --- 0.05817 0.06166 0.07472 0.07869 0.07962 Eigenvalues --- 0.08125 0.08877 0.09717 0.10996 0.11343 Eigenvalues --- 0.12070 0.12828 0.16027 0.16951 0.19480 Eigenvalues --- 0.22945 0.24606 0.27137 0.29060 0.29745 Eigenvalues --- 0.31069 0.32454 0.32767 0.32779 0.32854 Eigenvalues --- 0.32903 0.32932 0.32987 0.33025 0.33370 Eigenvalues --- 0.33534 0.43832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.19615067D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85098 0.15713 -0.00812 Iteration 1 RMS(Cart)= 0.00059362 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88327 -0.00003 0.00011 -0.00024 -0.00013 2.88314 R2 2.90136 -0.00005 0.00000 -0.00018 -0.00018 2.90118 R3 2.07418 0.00004 0.00000 0.00012 0.00013 2.07431 R4 2.07037 0.00000 0.00001 -0.00001 -0.00001 2.07037 R5 2.62271 0.00011 0.00007 0.00031 0.00038 2.62309 R6 2.65248 -0.00008 0.00005 -0.00038 -0.00032 2.65216 R7 2.06816 -0.00003 0.00003 -0.00008 -0.00005 2.06810 R8 2.71938 -0.00001 -0.00013 0.00023 0.00011 2.71949 R9 2.88716 -0.00003 0.00017 -0.00038 -0.00022 2.88694 R10 2.07459 -0.00002 0.00000 -0.00005 -0.00005 2.07454 R11 2.06554 0.00000 -0.00001 0.00004 0.00002 2.06557 R12 2.90271 0.00003 0.00006 -0.00010 -0.00003 2.90268 R13 2.07544 0.00001 -0.00001 0.00006 0.00005 2.07549 R14 2.07366 0.00000 -0.00001 0.00003 0.00002 2.07368 R15 2.07108 -0.00001 0.00000 -0.00002 -0.00002 2.07106 R16 2.07339 0.00001 0.00000 0.00002 0.00002 2.07342 A1 1.93083 -0.00001 -0.00017 0.00028 0.00011 1.93094 A2 1.87996 -0.00002 0.00028 -0.00072 -0.00044 1.87952 A3 1.90235 0.00003 0.00001 0.00025 0.00026 1.90261 A4 1.92366 0.00001 -0.00008 0.00004 -0.00003 1.92363 A5 1.94729 0.00000 0.00000 0.00008 0.00008 1.94737 A6 1.87770 0.00000 -0.00003 0.00004 0.00001 1.87771 A7 1.97979 0.00001 0.00012 0.00015 0.00027 1.98007 A8 1.87968 0.00004 -0.00006 0.00061 0.00055 1.88023 A9 1.96990 -0.00006 -0.00008 -0.00066 -0.00074 1.96916 A10 1.91548 0.00006 0.00033 0.00014 0.00046 1.91595 A11 1.84865 0.00002 -0.00011 0.00003 -0.00009 1.84856 A12 1.86718 -0.00006 -0.00020 -0.00029 -0.00049 1.86669 A13 1.99362 -0.00002 0.00010 -0.00012 -0.00002 1.99360 A14 1.95064 -0.00003 0.00010 -0.00019 -0.00009 1.95054 A15 1.90292 -0.00001 0.00004 -0.00031 -0.00027 1.90265 A16 1.83204 0.00000 -0.00010 0.00010 -0.00001 1.83203 A17 1.93122 0.00004 -0.00007 0.00038 0.00030 1.93152 A18 1.95196 0.00002 0.00002 0.00010 0.00012 1.95208 A19 1.89148 -0.00002 0.00002 -0.00010 -0.00008 1.89140 A20 1.92150 0.00004 0.00000 0.00015 0.00015 1.92166 A21 1.90365 -0.00002 0.00004 -0.00021 -0.00016 1.90349 A22 1.90938 0.00000 -0.00010 0.00035 0.00025 1.90962 A23 1.91658 -0.00001 0.00005 -0.00020 -0.00016 1.91642 A24 1.93944 -0.00002 -0.00001 0.00001 0.00000 1.93944 A25 1.87237 0.00000 0.00002 -0.00011 -0.00008 1.87228 A26 1.91472 0.00000 0.00005 -0.00018 -0.00013 1.91459 A27 1.92702 -0.00002 -0.00002 -0.00023 -0.00025 1.92678 A28 1.90360 0.00000 0.00001 -0.00003 -0.00002 1.90358 A29 1.93625 0.00002 -0.00005 0.00023 0.00018 1.93643 A30 1.91233 0.00001 0.00001 0.00012 0.00013 1.91246 A31 1.86915 0.00001 0.00000 0.00010 0.00009 1.86924 D1 -0.92878 -0.00003 -0.00005 0.00051 0.00046 -0.92832 D2 1.19459 0.00008 0.00040 0.00121 0.00162 1.19621 D3 -3.03156 -0.00001 0.00007 0.00086 0.00093 -3.03063 D4 1.17474 -0.00004 -0.00007 0.00028 0.00021 1.17495 D5 -2.98507 0.00007 0.00038 0.00098 0.00136 -2.98371 D6 -0.92804 -0.00002 0.00005 0.00063 0.00068 -0.92736 D7 -3.07605 -0.00004 0.00005 0.00007 0.00012 -3.07594 D8 -0.95268 0.00007 0.00051 0.00076 0.00127 -0.95141 D9 1.10435 -0.00002 0.00017 0.00041 0.00059 1.10494 D10 0.90120 -0.00001 0.00018 -0.00029 -0.00011 0.90109 D11 3.04042 -0.00001 0.00014 -0.00028 -0.00013 3.04029 D12 -1.19345 -0.00002 0.00014 -0.00031 -0.00017 -1.19362 D13 -1.17607 0.00001 -0.00001 0.00040 0.00039 -1.17567 D14 0.96316 0.00002 -0.00004 0.00041 0.00037 0.96352 D15 3.01247 0.00001 -0.00005 0.00038 0.00033 3.01280 D16 3.02217 0.00001 0.00008 0.00027 0.00035 3.02253 D17 -1.12179 0.00001 0.00004 0.00029 0.00033 -1.12146 D18 0.92752 0.00000 0.00003 0.00026 0.00029 0.92781 D19 0.97588 0.00004 -0.00019 -0.00045 -0.00064 0.97524 D20 -1.12736 -0.00006 -0.00044 -0.00143 -0.00186 -1.12922 D21 -3.13722 -0.00002 -0.00030 -0.00117 -0.00147 -3.13869 D22 -0.99136 0.00001 0.00042 -0.00006 0.00035 -0.99101 D23 1.14914 0.00002 0.00041 0.00007 0.00049 1.14962 D24 -3.11059 0.00000 0.00040 -0.00014 0.00026 -3.11033 D25 0.95776 0.00000 -0.00026 0.00059 0.00033 0.95809 D26 -1.14629 0.00000 -0.00035 0.00088 0.00053 -1.14576 D27 3.09381 0.00000 -0.00035 0.00093 0.00058 3.09439 D28 -1.16651 0.00001 -0.00033 0.00085 0.00052 -1.16599 D29 3.01263 0.00001 -0.00042 0.00114 0.00072 3.01335 D30 0.96954 0.00002 -0.00041 0.00119 0.00078 0.97032 D31 3.00610 -0.00001 -0.00032 0.00065 0.00034 3.00644 D32 0.90205 -0.00001 -0.00041 0.00094 0.00054 0.90259 D33 -1.14104 0.00000 -0.00040 0.00099 0.00059 -1.14044 D34 -0.92642 0.00000 -0.00007 -0.00030 -0.00037 -0.92679 D35 -3.06015 0.00002 -0.00005 -0.00004 -0.00009 -3.06024 D36 1.16290 0.00000 -0.00003 -0.00037 -0.00040 1.16251 D37 1.16983 -0.00001 0.00001 -0.00059 -0.00057 1.16926 D38 -0.96391 0.00001 0.00004 -0.00033 -0.00029 -0.96420 D39 -3.02403 -0.00001 0.00006 -0.00066 -0.00060 -3.02463 D40 -3.04462 -0.00002 0.00006 -0.00084 -0.00078 -3.04540 D41 1.10483 0.00000 0.00008 -0.00058 -0.00050 1.10433 D42 -0.95530 -0.00002 0.00011 -0.00091 -0.00081 -0.95610 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002371 0.001800 NO RMS Displacement 0.000594 0.001200 YES Predicted change in Energy=-3.715674D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010252 -0.009219 -0.022818 2 6 0 0.092404 -0.011389 1.500659 3 8 0 1.393080 0.028954 1.983752 4 6 0 2.167444 1.142402 1.502523 5 6 0 2.224790 1.174779 -0.023762 6 6 0 0.803286 1.169031 -0.605726 7 1 0 0.827997 1.108837 -1.699750 8 1 0 0.295752 2.106363 -0.345577 9 1 0 2.776557 0.294782 -0.380724 10 1 0 2.781674 2.062591 -0.349082 11 1 0 1.736850 2.073294 1.893921 12 1 0 3.158405 1.008918 1.944043 13 9 0 -0.622756 1.101749 1.968816 14 1 0 -0.367001 -0.897590 1.949315 15 1 0 0.425782 -0.960128 -0.380588 16 1 0 -1.042716 0.025830 -0.323403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525691 0.000000 3 O 2.437210 1.388079 0.000000 4 C 2.882078 2.374243 1.439093 0.000000 5 C 2.511181 2.877138 2.456577 1.527705 0.000000 6 C 1.535238 2.517062 2.890160 2.511245 1.536030 7 H 2.175054 3.469671 3.879904 3.471282 2.182731 8 H 2.159021 2.816879 3.308403 2.801415 2.166242 9 H 2.805878 3.292114 2.752348 2.153160 1.098300 10 H 3.475575 3.867183 3.392048 2.156958 1.097343 11 H 3.315401 2.684168 2.074987 1.097800 2.173229 12 H 3.849157 3.261591 2.019475 1.093051 2.184354 13 F 2.366760 1.403461 2.283573 2.829187 3.476236 14 H 2.195639 1.094393 1.989360 3.283992 3.860716 15 H 1.097676 2.133152 2.739353 3.316644 2.814530 16 H 1.095592 2.148740 3.355008 3.858221 3.476559 6 7 8 9 10 6 C 0.000000 7 H 1.095958 0.000000 8 H 1.097206 1.764123 0.000000 9 H 2.169962 2.489859 3.072044 0.000000 10 H 2.185940 2.559453 2.486310 1.768100 0.000000 11 H 2.817351 3.830230 2.663308 3.068893 2.474436 12 H 3.474700 4.326431 3.826425 2.461776 2.551582 13 F 2.943873 3.945011 2.685017 4.210328 4.229185 14 H 3.488370 4.332372 3.837903 4.090573 4.894839 15 H 2.174055 2.486480 3.069446 2.664759 3.832499 16 H 2.189597 2.562577 2.473985 3.829159 4.333014 11 12 13 14 15 11 H 0.000000 12 H 1.776577 0.000000 13 F 2.552890 3.782381 0.000000 14 H 3.640797 4.007903 2.015725 0.000000 15 H 4.011725 4.092466 3.297040 2.461883 0.000000 16 H 4.103001 4.874135 2.566757 2.544513 1.769709 16 16 H 0.000000 Stoichiometry C5H9FO Framework group C1[X(C5H9FO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310853 1.272106 -0.553006 2 6 0 -1.117611 -0.015562 -0.415948 3 8 0 -0.368595 -1.162941 -0.637897 4 6 0 0.794431 -1.280437 0.201481 5 6 0 1.719325 -0.072790 0.059908 6 6 0 0.941351 1.223009 0.333860 7 1 0 1.570243 2.102731 0.155795 8 1 0 0.635890 1.252683 1.387270 9 1 0 2.129224 -0.052390 -0.958832 10 1 0 2.566069 -0.179007 0.749767 11 1 0 0.472373 -1.401734 1.243944 12 1 0 1.281239 -2.205314 -0.118488 13 9 0 -1.659030 -0.044953 0.878542 14 1 0 -1.958355 -0.066193 -1.114721 15 1 0 -0.024863 1.375842 -1.607682 16 1 0 -0.951652 2.123539 -0.298530 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7288180 2.7731240 2.0798576 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 339.6052638527 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.56D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/152937/Gau-30137.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 0.000153 -0.000063 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=30101353. 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) = -371.015318101 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0086 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 -0.000010748 0.000005459 -0.000003241 2 6 0.000031170 0.000029420 0.000053410 3 8 -0.000031005 -0.000002777 -0.000035911 4 6 -0.000014636 -0.000006991 0.000005088 5 6 0.000014573 0.000020553 0.000004284 6 6 0.000003040 -0.000008600 -0.000022536 7 1 0.000008813 0.000001927 0.000003231 8 1 -0.000000233 0.000002302 0.000002278 9 1 0.000003230 -0.000005813 0.000009097 10 1 0.000005966 -0.000009300 0.000003061 11 1 -0.000002488 0.000007017 0.000005998 12 1 -0.000012047 -0.000003192 0.000011663 13 9 0.000004929 -0.000022091 -0.000024464 14 1 -0.000011730 -0.000001397 -0.000003893 15 1 0.000004527 -0.000004059 -0.000002589 16 1 0.000006640 -0.000002459 -0.000005474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053410 RMS 0.000014979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043300 RMS 0.000006993 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 5 6 7 8 9 10 DE= -3.14D-07 DEPred=-3.72D-07 R= 8.46D-01 Trust test= 8.46D-01 RLast= 4.82D-03 DXMaxT set to 7.14D-01 ITU= 0 1 1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00640 0.00683 0.00926 0.02609 0.02820 Eigenvalues --- 0.04051 0.04767 0.04841 0.05218 0.05259 Eigenvalues --- 0.05793 0.06185 0.07460 0.07889 0.07967 Eigenvalues --- 0.08103 0.08708 0.09589 0.11017 0.11278 Eigenvalues --- 0.12123 0.12831 0.16307 0.17067 0.19983 Eigenvalues --- 0.22992 0.25085 0.27612 0.29093 0.29794 Eigenvalues --- 0.31082 0.32476 0.32769 0.32780 0.32855 Eigenvalues --- 0.32905 0.32935 0.32995 0.33077 0.33376 Eigenvalues --- 0.33823 0.44427 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.97496 0.02283 -0.00335 0.00556 Iteration 1 RMS(Cart)= 0.00006165 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88314 0.00001 0.00001 0.00003 0.00004 2.88318 R2 2.90118 0.00001 0.00001 0.00003 0.00004 2.90122 R3 2.07431 0.00000 0.00000 0.00002 0.00002 2.07433 R4 2.07037 0.00000 -0.00001 -0.00001 -0.00001 2.07036 R5 2.62309 -0.00004 -0.00003 -0.00010 -0.00013 2.62296 R6 2.65216 -0.00003 -0.00005 -0.00003 -0.00008 2.65207 R7 2.06810 0.00000 0.00000 0.00002 0.00002 2.06812 R8 2.71949 -0.00001 -0.00003 -0.00002 -0.00005 2.71944 R9 2.88694 0.00000 0.00002 -0.00001 0.00001 2.88696 R10 2.07454 0.00001 0.00001 0.00001 0.00002 2.07456 R11 2.06557 0.00000 0.00000 -0.00001 -0.00001 2.06556 R12 2.90268 0.00001 0.00001 0.00004 0.00005 2.90273 R13 2.07549 0.00000 0.00000 0.00001 0.00001 2.07550 R14 2.07368 0.00000 0.00000 -0.00001 -0.00002 2.07366 R15 2.07106 0.00000 0.00000 -0.00001 -0.00001 2.07105 R16 2.07342 0.00001 0.00000 0.00002 0.00002 2.07344 A1 1.93094 0.00000 -0.00001 0.00001 0.00000 1.93095 A2 1.87952 0.00000 -0.00001 -0.00002 -0.00003 1.87950 A3 1.90261 0.00000 -0.00001 0.00003 0.00002 1.90263 A4 1.92363 0.00000 0.00001 -0.00002 -0.00001 1.92362 A5 1.94737 0.00000 -0.00001 0.00002 0.00001 1.94738 A6 1.87771 0.00000 0.00002 -0.00003 -0.00001 1.87770 A7 1.98007 0.00000 -0.00002 -0.00005 -0.00007 1.97999 A8 1.88023 -0.00001 -0.00003 0.00001 -0.00002 1.88021 A9 1.96916 0.00000 -0.00001 -0.00003 -0.00003 1.96913 A10 1.91595 0.00001 0.00000 0.00009 0.00009 1.91604 A11 1.84856 0.00000 0.00004 0.00002 0.00007 1.84863 A12 1.86669 0.00000 0.00002 -0.00004 -0.00002 1.86667 A13 1.99360 0.00001 0.00004 -0.00006 -0.00001 1.99359 A14 1.95054 0.00000 0.00000 -0.00005 -0.00005 1.95049 A15 1.90265 0.00000 0.00002 0.00004 0.00006 1.90272 A16 1.83203 -0.00001 0.00003 -0.00010 -0.00006 1.83197 A17 1.93152 0.00000 -0.00003 0.00008 0.00005 1.93157 A18 1.95208 0.00000 -0.00001 0.00004 0.00003 1.95211 A19 1.89140 0.00000 -0.00001 -0.00002 -0.00003 1.89137 A20 1.92166 -0.00001 -0.00002 -0.00002 -0.00004 1.92162 A21 1.90349 0.00000 0.00000 -0.00007 -0.00007 1.90342 A22 1.90962 0.00000 -0.00001 0.00009 0.00008 1.90971 A23 1.91642 0.00000 0.00000 -0.00003 -0.00003 1.91639 A24 1.93944 0.00001 0.00000 0.00007 0.00006 1.93950 A25 1.87228 0.00000 0.00002 -0.00003 -0.00001 1.87227 A26 1.91459 -0.00001 0.00001 0.00000 0.00001 1.91460 A27 1.92678 0.00000 0.00000 0.00004 0.00004 1.92682 A28 1.90358 0.00000 -0.00001 -0.00005 -0.00006 1.90352 A29 1.93643 0.00000 0.00000 0.00002 0.00003 1.93646 A30 1.91246 0.00000 -0.00001 -0.00002 -0.00003 1.91243 A31 1.86924 0.00000 0.00001 0.00001 0.00001 1.86925 D1 -0.92832 0.00000 0.00000 -0.00004 -0.00004 -0.92836 D2 1.19621 0.00000 -0.00004 0.00005 0.00001 1.19621 D3 -3.03063 0.00000 -0.00004 -0.00001 -0.00005 -3.03068 D4 1.17495 0.00000 0.00000 -0.00007 -0.00007 1.17489 D5 -2.98371 0.00000 -0.00004 0.00002 -0.00002 -2.98373 D6 -0.92736 0.00000 -0.00003 -0.00004 -0.00008 -0.92743 D7 -3.07594 0.00000 0.00002 -0.00010 -0.00008 -3.07601 D8 -0.95141 0.00000 -0.00002 -0.00001 -0.00003 -0.95144 D9 1.10494 0.00000 -0.00002 -0.00007 -0.00009 1.10485 D10 0.90109 0.00000 0.00002 -0.00010 -0.00008 0.90101 D11 3.04029 0.00000 0.00004 -0.00005 -0.00001 3.04028 D12 -1.19362 0.00000 0.00004 -0.00005 -0.00001 -1.19363 D13 -1.17567 0.00000 0.00003 -0.00007 -0.00004 -1.17572 D14 0.96352 0.00000 0.00004 -0.00002 0.00002 0.96354 D15 3.01280 0.00000 0.00005 -0.00002 0.00002 3.01282 D16 3.02253 0.00000 0.00000 -0.00004 -0.00004 3.02249 D17 -1.12146 0.00000 0.00002 0.00001 0.00003 -1.12143 D18 0.92781 0.00000 0.00002 0.00001 0.00003 0.92784 D19 0.97524 0.00000 0.00000 0.00023 0.00023 0.97547 D20 -1.12922 0.00001 0.00006 0.00018 0.00025 -1.12897 D21 -3.13869 0.00000 0.00001 0.00018 0.00019 -3.13850 D22 -0.99101 -0.00001 0.00001 -0.00028 -0.00027 -0.99128 D23 1.14962 0.00000 -0.00002 -0.00018 -0.00020 1.14942 D24 -3.11033 -0.00001 0.00000 -0.00024 -0.00023 -3.11056 D25 0.95809 0.00000 -0.00004 0.00011 0.00007 0.95815 D26 -1.14576 0.00000 -0.00004 0.00021 0.00018 -1.14558 D27 3.09439 0.00000 -0.00006 0.00024 0.00018 3.09457 D28 -1.16599 -0.00001 -0.00004 0.00003 -0.00001 -1.16600 D29 3.01335 0.00000 -0.00004 0.00014 0.00010 3.01345 D30 0.97032 0.00000 -0.00006 0.00016 0.00010 0.97042 D31 3.00644 -0.00001 0.00000 -0.00002 -0.00003 3.00641 D32 0.90259 0.00000 0.00000 0.00008 0.00008 0.90267 D33 -1.14044 0.00000 -0.00002 0.00010 0.00008 -1.14036 D34 -0.92679 0.00000 0.00001 0.00007 0.00007 -0.92671 D35 -3.06024 0.00000 -0.00001 0.00001 0.00000 -3.06024 D36 1.16251 0.00000 -0.00001 0.00000 -0.00001 1.16250 D37 1.16926 0.00000 0.00000 -0.00006 -0.00006 1.16920 D38 -0.96420 0.00000 -0.00001 -0.00012 -0.00013 -0.96433 D39 -3.02463 0.00000 -0.00001 -0.00013 -0.00014 -3.02478 D40 -3.04540 0.00000 0.00003 -0.00007 -0.00005 -3.04545 D41 1.10433 0.00000 0.00001 -0.00013 -0.00012 1.10421 D42 -0.95610 0.00000 0.00001 -0.00014 -0.00013 -0.95624 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000278 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-1.235408D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5257 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5352 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0977 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3881 -DE/DX = 0.0 ! ! R6 R(2,13) 1.4035 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0944 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4391 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5277 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0978 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0931 -DE/DX = 0.0 ! ! R12 R(5,6) 1.536 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0983 -DE/DX = 0.0 ! ! R14 R(5,10) 1.0973 -DE/DX = 0.0 ! ! R15 R(6,7) 1.096 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.6349 -DE/DX = 0.0 ! ! A2 A(2,1,15) 107.6887 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.0115 -DE/DX = 0.0 ! ! A4 A(6,1,15) 110.2158 -DE/DX = 0.0 ! ! A5 A(6,1,16) 111.576 -DE/DX = 0.0 ! ! A6 A(15,1,16) 107.5848 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4494 -DE/DX = 0.0 ! ! A8 A(1,2,13) 107.7295 -DE/DX = 0.0 ! ! A9 A(1,2,14) 112.8247 -DE/DX = 0.0 ! ! A10 A(3,2,13) 109.7756 -DE/DX = 0.0 ! ! A11 A(3,2,14) 105.9146 -DE/DX = 0.0 ! ! A12 A(13,2,14) 106.9535 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.2247 -DE/DX = 0.0 ! ! A14 A(3,4,5) 111.7577 -DE/DX = 0.0 ! ! A15 A(3,4,11) 109.014 -DE/DX = 0.0 ! ! A16 A(3,4,12) 104.9677 -DE/DX = 0.0 ! ! A17 A(5,4,11) 110.6679 -DE/DX = 0.0 ! ! A18 A(5,4,12) 111.8461 -DE/DX = 0.0 ! ! A19 A(11,4,12) 108.3692 -DE/DX = 0.0 ! ! A20 A(4,5,6) 110.1028 -DE/DX = 0.0 ! ! A21 A(4,5,9) 109.0618 -DE/DX = 0.0 ! ! A22 A(4,5,10) 109.4134 -DE/DX = 0.0 ! ! A23 A(6,5,9) 109.803 -DE/DX = 0.0 ! ! A24 A(6,5,10) 111.1218 -DE/DX = 0.0 ! ! A25 A(9,5,10) 107.2739 -DE/DX = 0.0 ! ! A26 A(1,6,5) 109.6978 -DE/DX = 0.0 ! ! A27 A(1,6,7) 110.3962 -DE/DX = 0.0 ! ! A28 A(1,6,8) 109.0671 -DE/DX = 0.0 ! ! A29 A(5,6,7) 110.9495 -DE/DX = 0.0 ! ! A30 A(5,6,8) 109.5757 -DE/DX = 0.0 ! ! A31 A(7,6,8) 107.0996 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.1887 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 68.5375 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -173.6422 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) 67.3199 -DE/DX = 0.0 ! ! D5 D(15,1,2,13) -170.9538 -DE/DX = 0.0 ! ! D6 D(15,1,2,14) -53.1336 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -176.2382 -DE/DX = 0.0 ! ! D8 D(16,1,2,13) -54.5119 -DE/DX = 0.0 ! ! D9 D(16,1,2,14) 63.3083 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 51.6289 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 174.1959 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -68.3894 -DE/DX = 0.0 ! ! D13 D(15,1,6,5) -67.3612 -DE/DX = 0.0 ! ! D14 D(15,1,6,7) 55.2059 -DE/DX = 0.0 ! ! D15 D(15,1,6,8) 172.6205 -DE/DX = 0.0 ! ! D16 D(16,1,6,5) 173.1781 -DE/DX = 0.0 ! ! D17 D(16,1,6,7) -64.2549 -DE/DX = 0.0 ! ! D18 D(16,1,6,8) 53.1598 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.8773 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) -64.6996 -DE/DX = 0.0 ! ! D21 D(14,2,3,4) -179.8337 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -56.7804 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 65.8685 -DE/DX = 0.0 ! ! D24 D(2,3,4,12) -178.2087 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 54.8942 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) -65.6473 -DE/DX = 0.0 ! ! D27 D(3,4,5,10) 177.2956 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) -66.8061 -DE/DX = 0.0 ! ! D29 D(11,4,5,9) 172.6524 -DE/DX = 0.0 ! ! D30 D(11,4,5,10) 55.5953 -DE/DX = 0.0 ! ! D31 D(12,4,5,6) 172.256 -DE/DX = 0.0 ! ! D32 D(12,4,5,9) 51.7145 -DE/DX = 0.0 ! ! D33 D(12,4,5,10) -65.3426 -DE/DX = 0.0 ! ! D34 D(4,5,6,1) -53.1009 -DE/DX = 0.0 ! ! D35 D(4,5,6,7) -175.3389 -DE/DX = 0.0 ! ! D36 D(4,5,6,8) 66.6069 -DE/DX = 0.0 ! ! D37 D(9,5,6,1) 66.9935 -DE/DX = 0.0 ! ! D38 D(9,5,6,7) -55.2446 -DE/DX = 0.0 ! ! D39 D(9,5,6,8) -173.2988 -DE/DX = 0.0 ! ! D40 D(10,5,6,1) -174.4885 -DE/DX = 0.0 ! ! D41 D(10,5,6,7) 63.2734 -DE/DX = 0.0 ! ! D42 D(10,5,6,8) -54.7808 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010252 -0.009219 -0.022818 2 6 0 0.092404 -0.011389 1.500659 3 8 0 1.393080 0.028954 1.983752 4 6 0 2.167444 1.142402 1.502523 5 6 0 2.224790 1.174779 -0.023762 6 6 0 0.803286 1.169031 -0.605726 7 1 0 0.827997 1.108837 -1.699750 8 1 0 0.295752 2.106363 -0.345577 9 1 0 2.776557 0.294782 -0.380724 10 1 0 2.781674 2.062591 -0.349082 11 1 0 1.736850 2.073294 1.893921 12 1 0 3.158405 1.008918 1.944043 13 9 0 -0.622756 1.101749 1.968816 14 1 0 -0.367001 -0.897590 1.949315 15 1 0 0.425782 -0.960128 -0.380588 16 1 0 -1.042716 0.025830 -0.323403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525691 0.000000 3 O 2.437210 1.388079 0.000000 4 C 2.882078 2.374243 1.439093 0.000000 5 C 2.511181 2.877138 2.456577 1.527705 0.000000 6 C 1.535238 2.517062 2.890160 2.511245 1.536030 7 H 2.175054 3.469671 3.879904 3.471282 2.182731 8 H 2.159021 2.816879 3.308403 2.801415 2.166242 9 H 2.805878 3.292114 2.752348 2.153160 1.098300 10 H 3.475575 3.867183 3.392048 2.156958 1.097343 11 H 3.315401 2.684168 2.074987 1.097800 2.173229 12 H 3.849157 3.261591 2.019475 1.093051 2.184354 13 F 2.366760 1.403461 2.283573 2.829187 3.476236 14 H 2.195639 1.094393 1.989360 3.283992 3.860716 15 H 1.097676 2.133152 2.739353 3.316644 2.814530 16 H 1.095592 2.148740 3.355008 3.858221 3.476559 6 7 8 9 10 6 C 0.000000 7 H 1.095958 0.000000 8 H 1.097206 1.764123 0.000000 9 H 2.169962 2.489859 3.072044 0.000000 10 H 2.185940 2.559453 2.486310 1.768100 0.000000 11 H 2.817351 3.830230 2.663308 3.068893 2.474436 12 H 3.474700 4.326431 3.826425 2.461776 2.551582 13 F 2.943873 3.945011 2.685017 4.210328 4.229185 14 H 3.488370 4.332372 3.837903 4.090573 4.894839 15 H 2.174055 2.486480 3.069446 2.664759 3.832499 16 H 2.189597 2.562577 2.473985 3.829159 4.333014 11 12 13 14 15 11 H 0.000000 12 H 1.776577 0.000000 13 F 2.552890 3.782381 0.000000 14 H 3.640797 4.007903 2.015725 0.000000 15 H 4.011725 4.092466 3.297040 2.461883 0.000000 16 H 4.103001 4.874135 2.566757 2.544513 1.769709 16 16 H 0.000000 Stoichiometry C5H9FO Framework group C1[X(C5H9FO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310853 1.272106 -0.553006 2 6 0 -1.117611 -0.015562 -0.415948 3 8 0 -0.368595 -1.162941 -0.637897 4 6 0 0.794431 -1.280437 0.201481 5 6 0 1.719325 -0.072790 0.059908 6 6 0 0.941351 1.223009 0.333860 7 1 0 1.570243 2.102731 0.155795 8 1 0 0.635890 1.252683 1.387270 9 1 0 2.129224 -0.052390 -0.958832 10 1 0 2.566069 -0.179007 0.749767 11 1 0 0.472373 -1.401734 1.243944 12 1 0 1.281239 -2.205314 -0.118488 13 9 0 -1.659030 -0.044953 0.878542 14 1 0 -1.958355 -0.066193 -1.114721 15 1 0 -0.024863 1.375842 -1.607682 16 1 0 -0.951652 2.123539 -0.298530 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7288180 2.7731240 2.0798576 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.66678 -19.15633 -10.30157 -10.23229 -10.18940 Alpha occ. eigenvalues -- -10.18852 -10.18837 -1.17823 -1.03845 -0.80325 Alpha occ. eigenvalues -- -0.76526 -0.64985 -0.64234 -0.56139 -0.52020 Alpha occ. eigenvalues -- -0.50032 -0.47264 -0.45978 -0.43496 -0.41858 Alpha occ. eigenvalues -- -0.38758 -0.38276 -0.37415 -0.35423 -0.33495 Alpha occ. eigenvalues -- -0.32855 -0.30290 -0.26680 Alpha virt. eigenvalues -- 0.08541 0.11790 0.12484 0.13546 0.14600 Alpha virt. eigenvalues -- 0.15145 0.16465 0.16936 0.17925 0.18723 Alpha virt. eigenvalues -- 0.19772 0.22853 0.24378 0.25943 0.26246 Alpha virt. eigenvalues -- 0.29688 0.50563 0.51786 0.53101 0.54106 Alpha virt. eigenvalues -- 0.55965 0.57497 0.58262 0.60905 0.63510 Alpha virt. eigenvalues -- 0.65571 0.70906 0.71677 0.79735 0.80750 Alpha virt. eigenvalues -- 0.84000 0.84482 0.86123 0.87330 0.88212 Alpha virt. eigenvalues -- 0.90081 0.93911 0.94481 0.95778 0.97381 Alpha virt. eigenvalues -- 0.99379 1.06441 1.12842 1.18531 1.23111 Alpha virt. eigenvalues -- 1.30523 1.31418 1.35287 1.38742 1.40328 Alpha virt. eigenvalues -- 1.42761 1.49833 1.55376 1.58289 1.66969 Alpha virt. eigenvalues -- 1.69724 1.71895 1.76405 1.81725 1.83334 Alpha virt. eigenvalues -- 1.85613 1.90864 1.93749 1.96130 1.96625 Alpha virt. eigenvalues -- 1.99399 2.00483 2.03109 2.10010 2.12779 Alpha virt. eigenvalues -- 2.19584 2.22145 2.24315 2.29457 2.33474 Alpha virt. eigenvalues -- 2.36092 2.38007 2.42412 2.44342 2.53129 Alpha virt. eigenvalues -- 2.58327 2.62878 2.67211 2.73663 2.77611 Alpha virt. eigenvalues -- 2.84614 2.93436 3.10555 3.97905 4.16205 Alpha virt. eigenvalues -- 4.18968 4.34298 4.48955 4.55845 4.70924 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207719 0.330737 -0.039712 -0.028821 -0.031634 0.347031 2 C 0.330737 4.490626 0.269461 -0.019089 -0.018579 -0.017224 3 O -0.039712 0.269461 8.218733 0.234842 -0.039326 -0.014030 4 C -0.028821 -0.019089 0.234842 4.840536 0.355501 -0.036275 5 C -0.031634 -0.018579 -0.039326 0.355501 5.082063 0.370526 6 C 0.347031 -0.017224 -0.014030 -0.036275 0.370526 5.016326 7 H -0.033863 0.003861 -0.000098 0.004436 -0.033393 0.377613 8 H -0.040618 -0.006039 -0.000311 -0.002347 -0.041275 0.375845 9 H -0.002210 -0.001409 0.001663 -0.037229 0.369446 -0.043241 10 H 0.004906 0.000241 0.003011 -0.027213 0.355745 -0.032635 11 H -0.000080 -0.006990 -0.039159 0.367073 -0.049810 -0.007105 12 H -0.000137 0.004627 -0.034758 0.382330 -0.036348 0.004746 13 F -0.043592 0.231731 -0.045319 0.002157 -0.002849 0.000035 14 H -0.069216 0.385743 -0.051305 0.006874 -0.000720 0.005471 15 H 0.343321 -0.027288 0.001495 -0.000051 -0.004435 -0.035655 16 H 0.356076 -0.024789 0.003425 0.000054 0.005014 -0.032783 7 8 9 10 11 12 1 C -0.033863 -0.040618 -0.002210 0.004906 -0.000080 -0.000137 2 C 0.003861 -0.006039 -0.001409 0.000241 -0.006990 0.004627 3 O -0.000098 -0.000311 0.001663 0.003011 -0.039159 -0.034758 4 C 0.004436 -0.002347 -0.037229 -0.027213 0.367073 0.382330 5 C -0.033393 -0.041275 0.369446 0.355745 -0.049810 -0.036348 6 C 0.377613 0.375845 -0.043241 -0.032635 -0.007105 0.004746 7 H 0.589547 -0.034723 -0.004451 -0.002686 -0.000091 -0.000143 8 H -0.034723 0.583820 0.005482 -0.004132 0.004171 -0.000045 9 H -0.004451 0.005482 0.597482 -0.032725 0.005968 -0.006089 10 H -0.002686 -0.004132 -0.032725 0.597043 -0.000528 -0.000058 11 H -0.000091 0.004171 0.005968 -0.000528 0.609256 -0.039807 12 H -0.000143 -0.000045 -0.006089 -0.000058 -0.039807 0.576082 13 F 0.000055 0.006801 0.000028 0.000000 0.009440 0.000065 14 H -0.000120 0.000169 -0.000089 0.000017 0.000074 -0.000158 15 H -0.004939 0.005935 0.004554 -0.000043 0.000114 -0.000036 16 H -0.002429 -0.004099 -0.000005 -0.000105 0.000038 0.000014 13 14 15 16 1 C -0.043592 -0.069216 0.343321 0.356076 2 C 0.231731 0.385743 -0.027288 -0.024789 3 O -0.045319 -0.051305 0.001495 0.003425 4 C 0.002157 0.006874 -0.000051 0.000054 5 C -0.002849 -0.000720 -0.004435 0.005014 6 C 0.000035 0.005471 -0.035655 -0.032783 7 H 0.000055 -0.000120 -0.004939 -0.002429 8 H 0.006801 0.000169 0.005935 -0.004099 9 H 0.000028 -0.000089 0.004554 -0.000005 10 H 0.000000 0.000017 -0.000043 -0.000105 11 H 0.009440 0.000074 0.000114 0.000038 12 H 0.000065 -0.000158 -0.000036 0.000014 13 F 9.202296 -0.033652 0.002706 0.001123 14 H -0.033652 0.627161 -0.000251 -0.001465 15 H 0.002706 -0.000251 0.603264 -0.031572 16 H 0.001123 -0.001465 -0.031572 0.581268 Mulliken charges: 1 1 C -0.299908 2 C 0.404379 3 O -0.468613 4 C -0.042778 5 C -0.279926 6 C -0.278644 7 H 0.141424 8 H 0.151365 9 H 0.142827 10 H 0.139162 11 H 0.147436 12 H 0.149715 13 F -0.331024 14 H 0.131466 15 H 0.142881 16 H 0.150236 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006790 2 C 0.535845 3 O -0.468613 4 C 0.254374 5 C 0.002063 6 C 0.014145 13 F -0.331024 Electronic spatial extent (au): = 675.4105 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5098 Y= 1.0392 Z= -0.4211 Tot= 1.8806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5799 YY= -41.8185 ZZ= -42.4361 XY= -1.9826 XZ= 2.3808 YZ= -1.6622 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3649 YY= 0.1263 ZZ= -0.4912 XY= -1.9826 XZ= 2.3808 YZ= -1.6622 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.3239 YYY= -3.8846 ZZZ= 4.3392 XYY= -1.6159 XXY= -2.0026 XXZ= -3.1114 XZZ= -3.4843 YZZ= -0.4774 YYZ= 3.3816 XYZ= 0.3257 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -389.2289 YYYY= -306.3500 ZZZZ= -129.7100 XXXY= 0.7944 XXXZ= -0.2349 YYYX= -5.3965 YYYZ= 0.7822 ZZZX= -9.1828 ZZZY= 0.1903 XXYY= -113.6607 XXZZ= -85.9737 YYZZ= -76.0756 XXYZ= 0.9879 YYXZ= -5.5851 ZZXY= 0.2106 N-N= 3.396052638527D+02 E-N=-1.548074532742D+03 KE= 3.678534349393D+02 B after Tr= 0.046185 -0.067028 -0.000619 Rot= 0.999937 -0.006200 0.000899 -0.009364 Ang= -1.29 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 H,5,B9,6,A8,1,D7,0 H,4,B10,3,A9,2,D8,0 H,4,B11,3,A10,2,D9,0 F,2,B12,1,A11,6,D10,0 H,2,B13,1,A12,6,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.5256912 B2=1.3880792 B3=1.43909293 B4=1.52770524 B5=1.53523842 B6=1.09595779 B7=1.09720554 B8=1.0982999 B9=1.09734339 B10=1.0977996 B11=1.09305084 B12=1.40346073 B13=1.09439336 B14=1.09767622 B15=1.09559184 A1=113.44939458 A2=114.22474576 A3=111.75772361 A4=110.63490888 A5=110.39624864 A6=109.06713956 A7=109.80299349 A8=111.1217645 A9=109.01404064 A10=104.96768314 A11=107.72947223 A12=112.82467888 A13=107.6887273 A14=109.01146602 D1=55.87734309 D2=-56.78043962 D3=-53.18871535 D4=174.19593649 D5=-68.38938571 D6=66.99350039 D7=-174.48848774 D8=65.8685161 D9=-178.2086725 D10=68.53754686 D11=-173.64223527 D12=67.31989046 D13=-176.23819003 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C5H9F1O1\BESSELMAN\05-Sep-20 17\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H9OF ax C1\\0,1\ C,-0.0040360002,-0.0044597613,-0.0129005126\C,0.0781158963,-0.00663002 83,1.5105757759\O,1.378791391,0.0337133096,1.9936694827\C,2.1531562672 ,1.1471610996,1.5124403122\C,2.21050198,1.1795379687,-0.013844882\C,0. 7889978477,1.173790067,-0.5958084531\H,0.8137091466,1.1135961019,-1.68 98329079\H,0.2814633688,2.1111220878,-0.3356595863\H,2.7622683962,0.29 95410669,-0.370806975\H,2.7673853952,2.0673501006,-0.3391647189\H,1.72 25615026,2.0780531166,1.9038380034\H,3.1441167992,1.0136772967,1.95395 97672\F,-0.6370439425,1.1065083254,1.9787332685\H,-0.3812893318,-0.892 830231,1.959232496\H,0.411494061,-0.9553687994,-0.3706711711\H,-1.0570 038067,0.0305892546,-0.3134863633\\Version=EM64L-G09RevD.01\State=1-A\ HF=-371.0153181\RMSD=4.860e-09\RMSF=1.498e-05\Dipole=0.2667084,-0.0310 731,-0.6894344\Quadrupole=0.5022446,0.723069,-1.2253135,2.3205295,0.60 14881,0.2367654\PG=C01 [X(C5H9F1O1)]\\@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 9 minutes 41.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Sep 5 07:18:05 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/152937/Gau-30137.chk" ------------ C5H9OF ax C1 ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0102521892,-0.0092191971,-0.0228176084 C,0,0.0924040857,-0.0113894641,1.5006586801 O,0,1.3930795805,0.0289538738,1.983752387 C,0,2.1674444566,1.1424016638,1.5025232165 C,0,2.2247901694,1.1747785329,-0.0237619778 C,0,0.8032860371,1.1690306312,-0.6057255489 H,0,0.827997336,1.1088366661,-1.6997500037 H,0,0.2957515582,2.106362652,-0.3455766821 H,0,2.7765565856,0.2947816311,-0.3807240708 H,0,2.7816735846,2.0625906648,-0.3490818147 H,0,1.736849692,2.0732936808,1.8939209076 H,0,3.1584049886,1.0089178609,1.9440426714 F,0,-0.6227557531,1.1017488896,1.9688161727 H,0,-0.3670011424,-0.8975896668,1.9493154003 H,0,0.4257822504,-0.9601282352,-0.3805882669 H,0,-1.0427156173,0.0258298188,-0.3234034591 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5257 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5352 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0977 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0956 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3881 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.4035 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0944 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4391 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5277 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0978 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0931 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.536 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(5,10) 1.0973 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.096 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.6349 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 107.6887 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 109.0115 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 110.2158 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 111.576 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 107.5848 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.4494 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 107.7295 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 112.8247 calculate D2E/DX2 analytically ! ! A10 A(3,2,13) 109.7756 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 105.9146 calculate D2E/DX2 analytically ! ! A12 A(13,2,14) 106.9535 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.2247 calculate D2E/DX2 analytically ! ! A14 A(3,4,5) 111.7577 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 109.014 calculate D2E/DX2 analytically ! ! A16 A(3,4,12) 104.9677 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 110.6679 calculate D2E/DX2 analytically ! ! A18 A(5,4,12) 111.8461 calculate D2E/DX2 analytically ! ! A19 A(11,4,12) 108.3692 calculate D2E/DX2 analytically ! ! A20 A(4,5,6) 110.1028 calculate D2E/DX2 analytically ! ! A21 A(4,5,9) 109.0618 calculate D2E/DX2 analytically ! ! A22 A(4,5,10) 109.4134 calculate D2E/DX2 analytically ! ! A23 A(6,5,9) 109.803 calculate D2E/DX2 analytically ! ! A24 A(6,5,10) 111.1218 calculate D2E/DX2 analytically ! ! A25 A(9,5,10) 107.2739 calculate D2E/DX2 analytically ! ! A26 A(1,6,5) 109.6978 calculate D2E/DX2 analytically ! ! A27 A(1,6,7) 110.3962 calculate D2E/DX2 analytically ! ! A28 A(1,6,8) 109.0671 calculate D2E/DX2 analytically ! ! A29 A(5,6,7) 110.9495 calculate D2E/DX2 analytically ! ! A30 A(5,6,8) 109.5757 calculate D2E/DX2 analytically ! ! A31 A(7,6,8) 107.0996 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -53.1887 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 68.5375 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -173.6422 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,3) 67.3199 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,13) -170.9538 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,14) -53.1336 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) -176.2382 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,13) -54.5119 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,14) 63.3083 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 51.6289 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 174.1959 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -68.3894 calculate D2E/DX2 analytically ! ! D13 D(15,1,6,5) -67.3612 calculate D2E/DX2 analytically ! ! D14 D(15,1,6,7) 55.2059 calculate D2E/DX2 analytically ! ! D15 D(15,1,6,8) 172.6205 calculate D2E/DX2 analytically ! ! D16 D(16,1,6,5) 173.1781 calculate D2E/DX2 analytically ! ! D17 D(16,1,6,7) -64.2549 calculate D2E/DX2 analytically ! ! D18 D(16,1,6,8) 53.1598 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 55.8773 calculate D2E/DX2 analytically ! ! D20 D(13,2,3,4) -64.6996 calculate D2E/DX2 analytically ! ! D21 D(14,2,3,4) -179.8337 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -56.7804 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,11) 65.8685 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,12) -178.2087 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 54.8942 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) -65.6473 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,10) 177.2956 calculate D2E/DX2 analytically ! ! D28 D(11,4,5,6) -66.8061 calculate D2E/DX2 analytically ! ! D29 D(11,4,5,9) 172.6524 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,10) 55.5953 calculate D2E/DX2 analytically ! ! D31 D(12,4,5,6) 172.256 calculate D2E/DX2 analytically ! ! D32 D(12,4,5,9) 51.7145 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,10) -65.3426 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,1) -53.1009 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,7) -175.3389 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,8) 66.6069 calculate D2E/DX2 analytically ! ! D37 D(9,5,6,1) 66.9935 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,7) -55.2446 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,8) -173.2988 calculate D2E/DX2 analytically ! ! D40 D(10,5,6,1) -174.4885 calculate D2E/DX2 analytically ! ! D41 D(10,5,6,7) 63.2734 calculate D2E/DX2 analytically ! ! D42 D(10,5,6,8) -54.7808 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010252 -0.009219 -0.022818 2 6 0 0.092404 -0.011389 1.500659 3 8 0 1.393080 0.028954 1.983752 4 6 0 2.167444 1.142402 1.502523 5 6 0 2.224790 1.174779 -0.023762 6 6 0 0.803286 1.169031 -0.605726 7 1 0 0.827997 1.108837 -1.699750 8 1 0 0.295752 2.106363 -0.345577 9 1 0 2.776557 0.294782 -0.380724 10 1 0 2.781674 2.062591 -0.349082 11 1 0 1.736850 2.073294 1.893921 12 1 0 3.158405 1.008918 1.944043 13 9 0 -0.622756 1.101749 1.968816 14 1 0 -0.367001 -0.897590 1.949315 15 1 0 0.425782 -0.960128 -0.380588 16 1 0 -1.042716 0.025830 -0.323403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525691 0.000000 3 O 2.437210 1.388079 0.000000 4 C 2.882078 2.374243 1.439093 0.000000 5 C 2.511181 2.877138 2.456577 1.527705 0.000000 6 C 1.535238 2.517062 2.890160 2.511245 1.536030 7 H 2.175054 3.469671 3.879904 3.471282 2.182731 8 H 2.159021 2.816879 3.308403 2.801415 2.166242 9 H 2.805878 3.292114 2.752348 2.153160 1.098300 10 H 3.475575 3.867183 3.392048 2.156958 1.097343 11 H 3.315401 2.684168 2.074987 1.097800 2.173229 12 H 3.849157 3.261591 2.019475 1.093051 2.184354 13 F 2.366760 1.403461 2.283573 2.829187 3.476236 14 H 2.195639 1.094393 1.989360 3.283992 3.860716 15 H 1.097676 2.133152 2.739353 3.316644 2.814530 16 H 1.095592 2.148740 3.355008 3.858221 3.476559 6 7 8 9 10 6 C 0.000000 7 H 1.095958 0.000000 8 H 1.097206 1.764123 0.000000 9 H 2.169962 2.489859 3.072044 0.000000 10 H 2.185940 2.559453 2.486310 1.768100 0.000000 11 H 2.817351 3.830230 2.663308 3.068893 2.474436 12 H 3.474700 4.326431 3.826425 2.461776 2.551582 13 F 2.943873 3.945011 2.685017 4.210328 4.229185 14 H 3.488370 4.332372 3.837903 4.090573 4.894839 15 H 2.174055 2.486480 3.069446 2.664759 3.832499 16 H 2.189597 2.562577 2.473985 3.829159 4.333014 11 12 13 14 15 11 H 0.000000 12 H 1.776577 0.000000 13 F 2.552890 3.782381 0.000000 14 H 3.640797 4.007903 2.015725 0.000000 15 H 4.011725 4.092466 3.297040 2.461883 0.000000 16 H 4.103001 4.874135 2.566757 2.544513 1.769709 16 16 H 0.000000 Stoichiometry C5H9FO Framework group C1[X(C5H9FO)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310853 1.272106 -0.553006 2 6 0 -1.117611 -0.015562 -0.415948 3 8 0 -0.368595 -1.162941 -0.637897 4 6 0 0.794431 -1.280437 0.201481 5 6 0 1.719325 -0.072790 0.059908 6 6 0 0.941351 1.223009 0.333860 7 1 0 1.570243 2.102731 0.155795 8 1 0 0.635890 1.252683 1.387270 9 1 0 2.129224 -0.052390 -0.958832 10 1 0 2.566069 -0.179007 0.749767 11 1 0 0.472373 -1.401734 1.243944 12 1 0 1.281239 -2.205314 -0.118488 13 9 0 -1.659030 -0.044953 0.878542 14 1 0 -1.958355 -0.066193 -1.114721 15 1 0 -0.024863 1.375842 -1.607682 16 1 0 -0.951652 2.123539 -0.298530 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7288180 2.7731240 2.0798576 Standard basis: 6-31G(d) (6D, 7F) There are 123 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted basis functions of A symmetry. 123 basis functions, 232 primitive gaussians, 123 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 339.6052638527 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 123 RedAO= T EigKep= 2.56D-03 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Initial guess from the checkpoint file: "/scratch/webmo-13362/152937/Gau-30137.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=30101353. 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) = -371.015318101 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0086 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 123 NBasis= 123 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 123 NOA= 28 NOB= 28 NVA= 95 NVB= 95 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=30039870. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.22D-15 1.96D-09 XBig12= 3.15D+01 1.82D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.22D-15 1.96D-09 XBig12= 2.01D+00 2.53D-01. 48 vectors produced by pass 2 Test12= 5.22D-15 1.96D-09 XBig12= 1.74D-02 1.52D-02. 48 vectors produced by pass 3 Test12= 5.22D-15 1.96D-09 XBig12= 4.27D-05 8.49D-04. 48 vectors produced by pass 4 Test12= 5.22D-15 1.96D-09 XBig12= 4.05D-08 2.54D-05. 21 vectors produced by pass 5 Test12= 5.22D-15 1.96D-09 XBig12= 2.57D-11 6.54D-07. 3 vectors produced by pass 6 Test12= 5.22D-15 1.96D-09 XBig12= 1.42D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 53.70 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.66678 -19.15633 -10.30157 -10.23229 -10.18940 Alpha occ. eigenvalues -- -10.18852 -10.18837 -1.17823 -1.03845 -0.80325 Alpha occ. eigenvalues -- -0.76526 -0.64985 -0.64234 -0.56139 -0.52020 Alpha occ. eigenvalues -- -0.50032 -0.47264 -0.45978 -0.43496 -0.41858 Alpha occ. eigenvalues -- -0.38758 -0.38276 -0.37415 -0.35423 -0.33495 Alpha occ. eigenvalues -- -0.32855 -0.30290 -0.26680 Alpha virt. eigenvalues -- 0.08541 0.11790 0.12484 0.13546 0.14600 Alpha virt. eigenvalues -- 0.15145 0.16465 0.16936 0.17925 0.18723 Alpha virt. eigenvalues -- 0.19772 0.22853 0.24378 0.25942 0.26246 Alpha virt. eigenvalues -- 0.29688 0.50563 0.51786 0.53101 0.54106 Alpha virt. eigenvalues -- 0.55965 0.57497 0.58262 0.60905 0.63510 Alpha virt. eigenvalues -- 0.65571 0.70906 0.71677 0.79735 0.80750 Alpha virt. eigenvalues -- 0.84000 0.84482 0.86123 0.87330 0.88212 Alpha virt. eigenvalues -- 0.90081 0.93911 0.94481 0.95778 0.97381 Alpha virt. eigenvalues -- 0.99379 1.06441 1.12842 1.18531 1.23111 Alpha virt. eigenvalues -- 1.30523 1.31418 1.35287 1.38742 1.40328 Alpha virt. eigenvalues -- 1.42761 1.49833 1.55376 1.58289 1.66969 Alpha virt. eigenvalues -- 1.69724 1.71895 1.76405 1.81725 1.83334 Alpha virt. eigenvalues -- 1.85613 1.90864 1.93749 1.96130 1.96625 Alpha virt. eigenvalues -- 1.99399 2.00483 2.03109 2.10010 2.12779 Alpha virt. eigenvalues -- 2.19584 2.22145 2.24315 2.29457 2.33474 Alpha virt. eigenvalues -- 2.36092 2.38007 2.42412 2.44342 2.53129 Alpha virt. eigenvalues -- 2.58327 2.62878 2.67211 2.73663 2.77611 Alpha virt. eigenvalues -- 2.84614 2.93436 3.10555 3.97905 4.16205 Alpha virt. eigenvalues -- 4.18968 4.34298 4.48955 4.55845 4.70924 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207719 0.330737 -0.039712 -0.028821 -0.031634 0.347031 2 C 0.330737 4.490626 0.269461 -0.019089 -0.018579 -0.017224 3 O -0.039712 0.269461 8.218734 0.234842 -0.039326 -0.014030 4 C -0.028821 -0.019089 0.234842 4.840535 0.355501 -0.036275 5 C -0.031634 -0.018579 -0.039326 0.355501 5.082063 0.370526 6 C 0.347031 -0.017224 -0.014030 -0.036275 0.370526 5.016326 7 H -0.033863 0.003861 -0.000098 0.004436 -0.033393 0.377613 8 H -0.040618 -0.006039 -0.000311 -0.002347 -0.041275 0.375845 9 H -0.002210 -0.001409 0.001663 -0.037229 0.369446 -0.043241 10 H 0.004906 0.000241 0.003011 -0.027213 0.355745 -0.032635 11 H -0.000080 -0.006990 -0.039159 0.367073 -0.049810 -0.007105 12 H -0.000137 0.004627 -0.034758 0.382330 -0.036348 0.004746 13 F -0.043592 0.231731 -0.045319 0.002157 -0.002849 0.000035 14 H -0.069216 0.385743 -0.051305 0.006874 -0.000720 0.005471 15 H 0.343321 -0.027288 0.001495 -0.000051 -0.004435 -0.035655 16 H 0.356076 -0.024789 0.003425 0.000054 0.005014 -0.032783 7 8 9 10 11 12 1 C -0.033863 -0.040618 -0.002210 0.004906 -0.000080 -0.000137 2 C 0.003861 -0.006039 -0.001409 0.000241 -0.006990 0.004627 3 O -0.000098 -0.000311 0.001663 0.003011 -0.039159 -0.034758 4 C 0.004436 -0.002347 -0.037229 -0.027213 0.367073 0.382330 5 C -0.033393 -0.041275 0.369446 0.355745 -0.049810 -0.036348 6 C 0.377613 0.375845 -0.043241 -0.032635 -0.007105 0.004746 7 H 0.589547 -0.034723 -0.004451 -0.002686 -0.000091 -0.000143 8 H -0.034723 0.583820 0.005482 -0.004132 0.004171 -0.000045 9 H -0.004451 0.005482 0.597482 -0.032725 0.005968 -0.006089 10 H -0.002686 -0.004132 -0.032725 0.597043 -0.000528 -0.000058 11 H -0.000091 0.004171 0.005968 -0.000528 0.609256 -0.039807 12 H -0.000143 -0.000045 -0.006089 -0.000058 -0.039807 0.576083 13 F 0.000055 0.006801 0.000028 0.000000 0.009440 0.000065 14 H -0.000120 0.000169 -0.000089 0.000017 0.000074 -0.000158 15 H -0.004939 0.005935 0.004554 -0.000043 0.000114 -0.000036 16 H -0.002429 -0.004099 -0.000005 -0.000105 0.000038 0.000014 13 14 15 16 1 C -0.043592 -0.069216 0.343321 0.356076 2 C 0.231731 0.385743 -0.027288 -0.024789 3 O -0.045319 -0.051305 0.001495 0.003425 4 C 0.002157 0.006874 -0.000051 0.000054 5 C -0.002849 -0.000720 -0.004435 0.005014 6 C 0.000035 0.005471 -0.035655 -0.032783 7 H 0.000055 -0.000120 -0.004939 -0.002429 8 H 0.006801 0.000169 0.005935 -0.004099 9 H 0.000028 -0.000089 0.004554 -0.000005 10 H 0.000000 0.000017 -0.000043 -0.000105 11 H 0.009440 0.000074 0.000114 0.000038 12 H 0.000065 -0.000158 -0.000036 0.000014 13 F 9.202295 -0.033652 0.002706 0.001123 14 H -0.033652 0.627161 -0.000251 -0.001465 15 H 0.002706 -0.000251 0.603264 -0.031572 16 H 0.001123 -0.001465 -0.031572 0.581268 Mulliken charges: 1 1 C -0.299908 2 C 0.404379 3 O -0.468613 4 C -0.042778 5 C -0.279926 6 C -0.278644 7 H 0.141424 8 H 0.151365 9 H 0.142827 10 H 0.139162 11 H 0.147436 12 H 0.149715 13 F -0.331024 14 H 0.131466 15 H 0.142881 16 H 0.150236 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006790 2 C 0.535845 3 O -0.468613 4 C 0.254374 5 C 0.002063 6 C 0.014145 13 F -0.331024 APT charges: 1 1 C 0.016680 2 C 0.988477 3 O -0.757771 4 C 0.498947 5 C 0.065121 6 C 0.105731 7 H -0.045537 8 H -0.028769 9 H -0.043126 10 H -0.039830 11 H -0.051054 12 H -0.040659 13 F -0.530217 14 H -0.077189 15 H -0.030289 16 H -0.030516 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.044125 2 C 0.911288 3 O -0.757771 4 C 0.407235 5 C -0.017835 6 C 0.031424 13 F -0.530217 Electronic spatial extent (au): = 675.4105 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5098 Y= 1.0392 Z= -0.4211 Tot= 1.8806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5799 YY= -41.8185 ZZ= -42.4361 XY= -1.9826 XZ= 2.3808 YZ= -1.6622 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3649 YY= 0.1263 ZZ= -0.4912 XY= -1.9826 XZ= 2.3808 YZ= -1.6622 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.3239 YYY= -3.8846 ZZZ= 4.3392 XYY= -1.6159 XXY= -2.0026 XXZ= -3.1114 XZZ= -3.4843 YZZ= -0.4774 YYZ= 3.3816 XYZ= 0.3257 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -389.2289 YYYY= -306.3500 ZZZZ= -129.7100 XXXY= 0.7944 XXXZ= -0.2349 YYYX= -5.3965 YYYZ= 0.7822 ZZZX= -9.1828 ZZZY= 0.1903 XXYY= -113.6607 XXZZ= -85.9737 YYZZ= -76.0756 XXYZ= 0.9879 YYXZ= -5.5851 ZZXY= 0.2106 N-N= 3.396052638527D+02 E-N=-1.548074531227D+03 KE= 3.678534339890D+02 Exact polarizability: 57.035 -2.859 54.371 2.224 -0.918 49.705 Approx polarizability: 74.207 -3.273 71.055 0.273 0.536 74.277 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 --- -32.9682 0.0001 0.0004 0.0010 3.2226 25.4919 Low frequencies --- 154.5028 205.8200 314.3721 Diagonal vibrational polarizability: 10.3195987 4.6252228 4.4192357 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 -- 154.4865 205.8146 314.3714 Red. masses -- 4.0699 2.6774 2.0612 Frc consts -- 0.0572 0.0668 0.1200 IR Inten -- 2.8879 3.4715 2.6157 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.16 0.03 -0.05 -0.04 0.00 0.03 0.01 2 6 0.01 0.00 0.02 0.01 -0.02 0.00 0.04 -0.01 -0.06 3 8 0.03 -0.01 0.13 -0.04 -0.07 0.11 0.02 -0.04 -0.01 4 6 0.08 0.05 0.06 0.14 -0.05 -0.13 -0.06 0.04 0.12 5 6 0.10 -0.01 -0.19 0.02 0.06 -0.05 -0.07 0.00 -0.13 6 6 0.14 -0.02 -0.02 -0.10 -0.06 0.13 -0.07 -0.05 0.10 7 1 0.10 0.00 -0.08 -0.15 0.03 0.39 -0.09 0.01 0.31 8 1 0.31 -0.08 0.03 -0.26 -0.29 0.09 -0.14 -0.28 0.09 9 1 -0.15 -0.04 -0.29 -0.03 0.24 -0.07 -0.40 0.00 -0.26 10 1 0.26 0.00 -0.39 0.06 0.04 -0.10 0.13 0.02 -0.38 11 1 0.16 0.22 0.11 0.34 -0.26 -0.09 -0.15 0.31 0.12 12 1 0.00 -0.02 0.16 0.18 0.05 -0.37 -0.09 -0.06 0.37 13 9 -0.28 -0.03 -0.11 -0.04 0.16 -0.01 0.12 0.02 -0.03 14 1 0.15 0.02 -0.16 0.03 -0.07 -0.02 0.03 -0.02 -0.04 15 1 -0.10 0.18 0.14 0.18 -0.13 -0.01 0.07 0.14 0.05 16 1 0.02 -0.03 0.33 0.01 -0.03 -0.18 -0.06 -0.03 0.06 4 5 6 A A A Frequencies -- 396.7734 428.0706 513.1317 Red. masses -- 2.1364 3.9609 3.2304 Frc consts -- 0.1982 0.4276 0.5011 IR Inten -- 1.3076 5.2157 0.5102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.08 0.09 -0.12 -0.03 -0.07 0.01 0.17 -0.11 2 6 0.04 -0.03 -0.05 -0.09 0.02 0.04 0.06 0.12 0.04 3 8 0.05 -0.05 0.01 0.17 0.20 -0.08 0.07 0.12 0.13 4 6 0.05 -0.11 0.01 0.07 0.03 0.05 0.05 -0.16 0.07 5 6 -0.03 -0.05 0.04 0.16 -0.10 -0.02 -0.14 -0.08 -0.01 6 6 -0.03 -0.01 -0.06 -0.10 -0.23 -0.07 -0.07 0.00 -0.05 7 1 0.01 -0.07 -0.18 -0.20 -0.10 0.24 0.11 -0.11 0.03 8 1 0.08 0.10 -0.03 -0.24 -0.50 -0.10 -0.17 0.04 -0.08 9 1 0.04 -0.10 0.07 0.26 -0.16 0.03 -0.39 -0.13 -0.12 10 1 -0.07 0.04 0.10 0.07 0.07 0.12 0.06 0.10 -0.22 11 1 0.06 -0.23 0.00 -0.05 0.23 0.04 0.18 -0.49 0.07 12 1 0.09 -0.05 -0.09 -0.12 -0.12 0.20 0.06 -0.05 -0.28 13 9 0.05 0.12 -0.05 -0.06 0.06 0.07 -0.01 -0.12 -0.02 14 1 0.05 -0.12 -0.06 -0.13 -0.16 0.10 0.10 0.05 -0.02 15 1 -0.34 0.51 0.08 -0.18 -0.07 -0.09 0.04 -0.02 -0.12 16 1 -0.25 -0.13 0.52 0.04 0.06 0.01 0.07 0.25 -0.24 7 8 9 A A A Frequencies -- 546.7374 704.3957 822.0775 Red. masses -- 2.8007 2.8656 2.5624 Frc consts -- 0.4933 0.8377 1.0203 IR Inten -- 5.0784 3.4376 0.4771 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 0.05 0.08 0.17 -0.08 0.02 -0.08 0.12 2 6 0.03 -0.07 0.07 0.14 -0.02 0.07 0.15 0.03 0.09 3 8 0.16 0.02 -0.17 0.03 -0.15 -0.09 0.07 0.05 0.07 4 6 0.00 -0.08 0.02 -0.01 -0.05 -0.02 -0.04 0.06 -0.09 5 6 -0.12 0.00 0.00 -0.04 0.01 -0.05 -0.16 -0.02 -0.10 6 6 0.01 0.07 0.05 0.00 0.07 -0.06 -0.10 -0.06 -0.06 7 1 0.06 -0.03 -0.28 0.11 0.10 0.46 -0.06 -0.12 -0.19 8 1 0.17 0.34 0.09 -0.32 -0.30 -0.14 0.11 -0.04 0.00 9 1 -0.49 0.01 -0.15 0.24 -0.05 0.07 0.34 0.03 0.11 10 1 0.14 0.01 -0.32 -0.23 0.02 0.19 -0.52 -0.02 0.34 11 1 -0.15 -0.17 -0.04 -0.14 0.18 -0.04 0.05 0.27 -0.03 12 1 0.11 -0.02 0.01 0.07 -0.10 0.25 -0.04 -0.01 0.09 13 9 -0.09 0.11 0.07 -0.11 0.00 0.12 0.02 0.01 -0.05 14 1 0.03 -0.09 0.07 0.14 0.04 0.10 0.26 0.11 -0.04 15 1 0.14 -0.32 0.06 -0.11 0.26 -0.12 0.10 -0.29 0.12 16 1 -0.01 -0.04 -0.21 -0.03 0.05 0.08 -0.03 -0.05 -0.10 10 11 12 A A A Frequencies -- 839.0188 881.6859 894.1632 Red. masses -- 1.9262 2.4719 2.4963 Frc consts -- 0.7989 1.1322 1.1759 IR Inten -- 3.8108 8.1696 19.5703 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.12 -0.03 -0.02 0.12 -0.09 -0.08 -0.05 -0.06 2 6 0.05 -0.03 -0.02 -0.09 -0.09 -0.09 0.06 -0.09 0.02 3 8 0.00 0.05 0.01 0.08 -0.01 0.05 0.06 0.10 0.09 4 6 -0.05 0.11 0.02 0.02 0.15 -0.08 -0.15 -0.01 -0.07 5 6 -0.09 0.07 0.06 -0.13 -0.06 0.00 0.06 -0.08 -0.03 6 6 0.05 -0.08 -0.08 0.08 -0.08 0.09 0.08 0.18 0.06 7 1 0.00 -0.01 0.13 0.35 -0.31 -0.10 -0.02 0.31 0.36 8 1 -0.22 -0.18 -0.15 0.19 0.14 0.11 -0.11 -0.11 0.02 9 1 -0.27 -0.06 -0.02 -0.02 0.09 0.05 0.07 -0.14 -0.03 10 1 0.01 0.02 -0.08 -0.21 -0.35 0.07 0.02 -0.44 -0.04 11 1 -0.02 -0.28 -0.02 0.13 0.19 -0.04 -0.07 -0.09 -0.05 12 1 0.15 0.32 -0.28 0.14 0.18 -0.01 -0.23 -0.03 -0.16 13 9 -0.02 0.00 0.03 -0.02 0.00 0.05 0.00 0.01 -0.02 14 1 0.03 0.06 0.00 -0.15 -0.41 0.00 0.09 -0.22 0.00 15 1 -0.23 0.25 -0.08 0.16 0.21 -0.03 -0.20 -0.03 -0.09 16 1 0.12 -0.27 0.46 0.05 0.16 -0.07 -0.36 -0.25 -0.08 13 14 15 A A A Frequencies -- 933.5720 984.6081 1033.2398 Red. masses -- 1.7396 2.2017 2.1291 Frc consts -- 0.8933 1.2576 1.3392 IR Inten -- 39.1692 64.6891 47.2606 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.07 -0.04 0.00 -0.05 -0.12 0.01 0.00 2 6 0.11 0.02 -0.08 -0.02 0.05 0.23 0.14 0.08 -0.04 3 8 -0.03 0.05 0.04 0.01 -0.06 -0.01 -0.07 -0.04 -0.05 4 6 0.02 -0.03 -0.07 0.02 0.04 -0.08 0.09 0.14 0.04 5 6 0.05 -0.03 0.03 -0.01 -0.03 0.09 0.03 -0.11 0.04 6 6 -0.10 -0.02 0.05 0.02 -0.04 0.01 -0.02 -0.02 0.01 7 1 -0.05 -0.13 -0.33 0.18 -0.14 0.06 0.01 -0.05 -0.02 8 1 -0.13 0.43 0.02 -0.28 0.19 -0.07 0.05 -0.04 0.03 9 1 -0.09 0.33 -0.02 -0.26 0.27 -0.01 -0.12 -0.34 -0.02 10 1 0.16 -0.08 -0.12 0.17 -0.24 -0.16 0.10 -0.30 -0.08 11 1 -0.04 0.31 -0.05 0.01 0.26 -0.05 0.05 -0.06 -0.01 12 1 -0.25 -0.24 0.15 0.07 -0.03 0.20 0.29 0.31 -0.11 13 9 -0.04 -0.02 0.07 0.03 0.01 -0.12 -0.02 0.00 0.04 14 1 0.10 0.07 -0.05 0.01 0.08 0.19 0.17 0.35 -0.09 15 1 0.00 0.29 -0.05 -0.48 -0.14 -0.18 -0.06 -0.22 -0.01 16 1 -0.09 -0.22 0.19 0.09 0.05 0.14 -0.39 -0.11 -0.30 16 17 18 A A A Frequencies -- 1065.3576 1073.1345 1153.9759 Red. masses -- 2.0289 1.9451 1.9512 Frc consts -- 1.3568 1.3198 1.5309 IR Inten -- 23.9743 5.5131 22.4843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.05 -0.10 0.06 -0.03 -0.04 -0.01 0.13 2 6 -0.03 0.01 -0.03 0.11 -0.03 0.01 -0.02 0.02 -0.16 3 8 -0.07 0.08 -0.04 -0.01 0.00 0.02 0.02 -0.01 0.05 4 6 0.14 -0.08 0.07 -0.11 -0.01 -0.03 0.03 -0.03 -0.08 5 6 -0.11 0.02 -0.05 0.05 0.13 0.04 -0.04 0.00 0.09 6 6 0.11 0.04 0.06 0.07 -0.13 0.00 0.06 0.02 -0.10 7 1 0.45 -0.17 0.25 0.30 -0.30 0.00 0.09 0.07 0.25 8 1 0.05 -0.08 0.04 0.28 -0.15 0.06 -0.31 -0.11 -0.20 9 1 0.14 0.15 0.06 -0.06 0.23 0.00 -0.21 0.17 0.02 10 1 -0.24 0.18 0.14 0.15 0.51 -0.03 0.10 -0.07 -0.10 11 1 0.17 0.17 0.10 -0.24 -0.11 -0.08 -0.08 0.22 -0.09 12 1 -0.01 -0.19 0.16 -0.17 -0.02 -0.09 -0.04 -0.16 0.16 13 9 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.06 14 1 -0.08 0.20 0.00 0.14 -0.11 -0.01 0.13 0.01 -0.35 15 1 -0.25 -0.04 -0.11 -0.03 -0.15 -0.03 -0.21 -0.43 0.03 16 1 -0.31 -0.32 0.00 -0.24 0.01 -0.24 0.22 0.25 -0.10 19 20 21 A A A Frequencies -- 1157.0223 1220.7209 1245.4417 Red. masses -- 3.3050 1.4061 1.7144 Frc consts -- 2.6068 1.2346 1.5668 IR Inten -- 87.9910 11.6876 63.2523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.08 -0.09 0.00 0.03 0.04 0.06 -0.02 0.04 2 6 -0.06 0.28 -0.07 0.03 -0.06 -0.02 -0.11 0.06 -0.01 3 8 0.14 -0.12 0.03 -0.01 0.00 -0.05 0.09 -0.07 0.02 4 6 -0.13 -0.07 0.01 -0.05 0.02 0.11 -0.06 0.06 -0.04 5 6 0.00 0.09 -0.06 0.04 0.00 -0.08 0.04 -0.08 0.00 6 6 0.08 -0.06 0.09 -0.02 -0.01 0.02 -0.06 0.05 -0.01 7 1 -0.32 0.18 -0.19 0.20 -0.17 -0.01 0.41 -0.25 0.14 8 1 0.20 0.00 0.12 -0.32 0.28 -0.07 -0.19 0.13 -0.05 9 1 0.18 0.30 0.02 0.20 0.35 0.00 -0.02 -0.15 -0.03 10 1 -0.14 -0.29 0.06 -0.08 -0.19 0.04 0.09 0.50 0.01 11 1 0.10 -0.17 0.09 0.30 -0.19 0.20 0.14 -0.01 0.02 12 1 0.24 0.09 0.06 -0.21 0.09 -0.29 -0.21 0.02 -0.15 13 9 -0.01 -0.02 0.06 0.00 0.01 0.01 0.00 0.00 0.01 14 1 0.02 0.29 -0.16 0.10 0.01 -0.11 -0.07 0.27 -0.07 15 1 -0.31 -0.01 -0.15 -0.25 -0.22 -0.06 0.05 0.04 0.05 16 1 0.02 -0.06 0.08 0.18 0.16 0.02 -0.33 -0.27 -0.08 22 23 24 A A A Frequencies -- 1295.9354 1322.7143 1366.2280 Red. masses -- 1.2161 1.1562 1.3249 Frc consts -- 1.2034 1.1918 1.4571 IR Inten -- 5.4323 4.1559 10.8326 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 -0.02 -0.01 -0.04 -0.01 0.00 0.04 2 6 -0.01 0.00 0.02 0.03 0.00 0.01 0.06 0.06 -0.04 3 8 0.01 0.00 -0.02 0.01 -0.03 -0.03 -0.02 0.00 -0.01 4 6 -0.02 -0.02 0.03 0.01 0.04 -0.01 -0.02 0.01 0.00 5 6 -0.01 0.02 0.05 -0.04 -0.02 0.05 -0.02 -0.07 -0.02 6 6 0.02 -0.02 -0.10 0.02 0.01 0.02 0.10 -0.03 0.02 7 1 -0.05 0.06 0.04 -0.22 0.18 -0.03 -0.25 0.20 -0.06 8 1 0.00 -0.18 -0.11 0.26 -0.15 0.10 -0.40 0.20 -0.13 9 1 -0.09 0.44 0.03 -0.16 -0.15 0.01 0.03 0.09 0.01 10 1 0.04 -0.36 -0.06 0.00 0.21 0.03 -0.01 0.41 0.04 11 1 0.33 0.05 0.16 0.47 0.18 0.15 0.13 0.07 0.05 12 1 -0.12 -0.04 -0.04 -0.53 -0.17 -0.22 0.13 0.09 -0.01 13 9 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 14 1 -0.12 0.11 0.14 0.06 0.01 -0.03 -0.25 -0.43 0.39 15 1 0.41 0.18 0.16 -0.12 -0.02 -0.07 0.04 -0.08 0.04 16 1 -0.32 -0.16 -0.18 0.19 0.12 0.07 -0.11 -0.04 -0.06 25 26 27 A A A Frequencies -- 1389.6216 1403.3382 1405.3510 Red. masses -- 1.3228 1.3705 1.4857 Frc consts -- 1.5050 1.5902 1.7288 IR Inten -- 12.8630 5.7927 5.6717 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 -0.01 0.12 0.09 0.04 0.04 0.06 0.02 2 6 -0.06 -0.04 0.05 -0.01 -0.05 -0.06 -0.04 -0.02 0.02 3 8 -0.03 0.03 -0.02 0.02 -0.01 0.03 0.00 0.01 -0.01 4 6 -0.03 -0.01 0.00 0.04 0.02 0.01 0.00 -0.04 -0.02 5 6 0.00 -0.09 0.01 -0.01 0.00 0.00 0.00 0.14 0.00 6 6 0.00 -0.01 0.00 -0.02 -0.03 0.00 0.05 -0.10 0.03 7 1 -0.26 0.17 -0.05 -0.23 0.10 -0.12 -0.16 0.02 -0.11 8 1 0.15 -0.06 0.04 0.20 -0.10 0.06 -0.33 0.29 -0.09 9 1 -0.01 0.32 0.02 -0.04 0.14 0.00 -0.05 -0.62 -0.04 10 1 0.04 0.25 0.01 -0.04 -0.09 0.03 -0.06 -0.20 0.03 11 1 0.15 0.06 0.06 -0.24 -0.10 -0.09 0.20 0.13 0.06 12 1 0.31 0.14 0.11 -0.17 -0.07 -0.06 -0.09 -0.10 0.02 13 9 0.01 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 14 1 0.39 -0.13 -0.50 -0.35 0.20 0.32 0.14 -0.01 -0.20 15 1 -0.17 -0.01 -0.09 -0.47 -0.28 -0.17 -0.03 -0.07 -0.02 16 1 -0.21 -0.13 -0.09 -0.25 -0.14 -0.12 -0.31 -0.16 -0.11 28 29 30 A A A Frequencies -- 1415.2735 1446.5430 1503.7312 Red. masses -- 1.3765 1.3554 1.0963 Frc consts -- 1.6245 1.6710 1.4606 IR Inten -- 5.4144 17.0837 1.6226 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.03 -0.02 0.01 -0.01 -0.01 0.05 -0.04 2 6 -0.02 -0.08 0.04 0.03 -0.11 -0.04 -0.01 0.00 0.00 3 8 0.02 -0.01 0.02 0.01 0.04 0.02 0.01 0.00 0.00 4 6 0.05 0.04 0.01 -0.09 -0.06 -0.04 0.00 0.00 0.00 5 6 -0.04 -0.04 -0.03 0.02 0.00 0.01 -0.06 0.00 0.01 6 6 0.10 -0.04 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 7 1 -0.26 0.20 -0.07 0.00 0.00 0.05 -0.03 0.03 0.04 8 1 -0.28 0.15 -0.09 0.06 0.07 0.03 0.04 0.03 0.01 9 1 0.06 0.16 0.02 -0.02 -0.11 -0.01 0.41 -0.02 0.19 10 1 -0.05 0.18 0.02 0.06 0.15 -0.01 0.27 0.01 -0.36 11 1 -0.35 -0.12 -0.14 0.37 0.26 0.14 -0.02 0.05 0.00 12 1 -0.19 -0.05 -0.09 0.44 0.16 0.12 -0.02 0.02 -0.06 13 9 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.08 0.59 -0.15 -0.22 0.57 0.22 0.00 0.03 -0.02 15 1 0.21 0.19 0.06 -0.05 -0.01 -0.02 0.27 -0.46 0.00 16 1 0.05 0.11 -0.06 0.15 0.14 0.01 -0.07 -0.17 0.50 31 32 33 A A A Frequencies -- 1513.2095 1523.9304 1540.3132 Red. masses -- 1.0852 1.0993 1.0956 Frc consts -- 1.4641 1.5041 1.5315 IR Inten -- 4.7557 5.5755 2.2746 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.03 0.01 -0.03 0.02 0.00 0.01 -0.01 2 6 0.00 -0.01 0.00 0.00 0.02 0.00 -0.01 0.01 0.01 3 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 4 6 -0.01 0.00 0.00 0.01 -0.03 0.03 0.00 -0.06 0.03 5 6 -0.06 0.01 0.02 -0.03 0.00 0.00 0.02 0.00 0.00 6 6 0.00 0.02 0.03 -0.02 -0.04 -0.04 0.01 0.04 0.02 7 1 0.04 -0.09 -0.34 -0.06 0.10 0.47 0.06 -0.08 -0.33 8 1 -0.17 -0.30 -0.02 0.26 0.42 0.04 -0.17 -0.33 -0.02 9 1 0.43 -0.09 0.20 0.19 -0.02 0.08 -0.13 0.02 -0.05 10 1 0.29 0.00 -0.38 0.11 -0.03 -0.16 -0.07 -0.02 0.11 11 1 0.06 -0.02 0.02 -0.18 0.34 0.00 -0.23 0.54 0.01 12 1 -0.02 -0.02 0.04 0.01 0.12 -0.38 0.09 0.20 -0.54 13 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.01 0.01 -0.06 0.00 0.02 0.00 -0.03 15 1 -0.23 0.30 -0.01 -0.13 0.22 0.00 0.05 -0.07 0.00 16 1 0.04 0.11 -0.35 0.01 0.05 -0.24 -0.02 -0.03 0.09 34 35 36 A A A Frequencies -- 3042.0315 3050.2275 3053.7353 Red. masses -- 1.0634 1.0664 1.0650 Frc consts -- 5.7980 5.8456 5.8514 IR Inten -- 24.0662 30.2736 17.2408 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.02 0.01 0.03 -0.06 0.00 0.00 0.00 5 6 0.06 0.00 -0.04 0.02 0.00 0.01 0.00 0.00 0.02 6 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.03 -0.05 7 1 0.06 0.08 -0.02 0.00 -0.01 0.00 0.25 0.34 -0.09 8 1 0.02 0.00 -0.06 0.01 0.00 -0.04 -0.21 0.01 0.70 9 1 -0.29 -0.02 0.76 -0.02 0.00 0.06 0.04 0.00 -0.10 10 1 -0.38 0.04 -0.33 -0.23 0.03 -0.19 -0.10 0.01 -0.08 11 1 0.07 0.02 -0.22 -0.28 -0.09 0.84 0.00 0.00 -0.01 12 1 0.00 0.00 0.00 0.15 -0.26 -0.11 -0.01 0.01 0.00 13 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.01 0.00 0.01 0.06 0.00 0.05 15 1 0.02 0.00 -0.05 0.01 0.00 -0.02 0.13 0.04 -0.45 16 1 -0.02 0.02 0.01 0.00 0.00 0.00 -0.09 0.11 0.04 37 38 39 A A A Frequencies -- 3054.5208 3085.8414 3096.0518 Red. masses -- 1.0617 1.0982 1.1009 Frc consts -- 5.8364 6.1616 6.2176 IR Inten -- 15.4108 45.1790 34.3540 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.05 0.00 0.00 0.00 0.02 -0.03 -0.02 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.02 3 8 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 0.01 -0.01 0.00 -0.01 0.00 5 6 -0.01 0.00 -0.01 -0.03 0.01 -0.07 0.01 0.00 0.04 6 6 0.01 0.03 0.02 -0.02 -0.03 0.01 -0.04 -0.04 0.04 7 1 -0.23 -0.32 0.07 0.26 0.36 -0.08 0.33 0.46 -0.09 8 1 0.09 0.00 -0.29 0.02 0.00 -0.09 0.12 -0.02 -0.43 9 1 -0.01 0.00 0.03 -0.16 -0.01 0.39 0.11 0.00 -0.27 10 1 0.08 -0.01 0.07 0.57 -0.07 0.46 -0.20 0.02 -0.16 11 1 0.00 0.00 -0.01 -0.06 -0.02 0.17 0.02 0.01 -0.06 12 1 0.00 0.00 0.00 0.05 -0.10 -0.04 -0.04 0.07 0.02 13 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.10 0.00 0.08 0.06 0.00 0.05 0.25 0.02 0.20 15 1 0.19 0.06 -0.68 0.01 0.00 -0.04 -0.04 -0.02 0.13 16 1 -0.27 0.36 0.12 -0.02 0.03 0.01 -0.24 0.32 0.10 40 41 42 A A A Frequencies -- 3100.8994 3106.4687 3125.5666 Red. masses -- 1.0899 1.1034 1.1011 Frc consts -- 6.1746 6.2739 6.3378 IR Inten -- 67.1237 38.4002 36.7959 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.05 -0.04 -0.05 0.00 0.00 0.00 2 6 0.06 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 8 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 0.01 0.00 -0.04 0.06 0.05 5 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 6 6 -0.02 -0.01 0.02 0.02 0.01 -0.03 0.00 0.00 0.00 7 1 0.13 0.18 -0.04 -0.14 -0.19 0.04 0.02 0.03 -0.01 8 1 0.04 -0.01 -0.15 -0.09 0.01 0.33 0.01 0.00 -0.04 9 1 0.03 0.00 -0.06 -0.05 0.00 0.12 0.05 0.00 -0.11 10 1 -0.02 0.00 -0.02 0.07 -0.01 0.06 -0.01 0.00 -0.01 11 1 -0.01 0.00 0.03 -0.01 0.00 0.03 0.10 0.04 -0.30 12 1 -0.03 0.07 0.02 0.03 -0.05 -0.02 0.41 -0.79 -0.28 13 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.72 -0.05 -0.58 -0.04 0.00 -0.03 -0.05 0.00 -0.04 15 1 0.03 0.01 -0.11 -0.12 -0.05 0.46 0.01 0.00 -0.02 16 1 -0.11 0.15 0.05 -0.43 0.58 0.17 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 8 and mass 15.99491 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 9 and mass 18.99840 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06374 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 483.99820 650.79714 867.72346 X 0.99822 -0.03277 0.04977 Y 0.03470 0.99866 -0.03846 Z -0.04845 0.04012 0.99802 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17895 0.13309 0.09982 Rotational constants (GHZ): 3.72882 2.77312 2.07986 Zero-point vibrational energy 367309.4 (Joules/Mol) 87.78905 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 222.27 296.12 452.31 570.87 615.90 (Kelvin) 738.28 786.63 1013.47 1182.78 1207.16 1268.55 1286.50 1343.20 1416.63 1486.60 1532.81 1544.00 1660.31 1664.69 1756.34 1791.91 1864.56 1903.09 1965.69 1999.35 2019.09 2021.98 2036.26 2081.25 2163.53 2177.17 2192.59 2216.16 4376.80 4388.59 4393.64 4394.77 4439.83 4454.52 4461.50 4469.51 4496.99 Zero-point correction= 0.139901 (Hartree/Particle) Thermal correction to Energy= 0.146017 Thermal correction to Enthalpy= 0.146962 Thermal correction to Gibbs Free Energy= 0.110008 Sum of electronic and zero-point Energies= -370.875417 Sum of electronic and thermal Energies= -370.869301 Sum of electronic and thermal Enthalpies= -370.868356 Sum of electronic and thermal Free Energies= -370.905310 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.627 23.492 77.775 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.105 Vibrational 89.850 17.530 10.833 Vibration 1 0.620 1.898 2.616 Vibration 2 0.640 1.832 2.080 Vibration 3 0.702 1.646 1.339 Vibration 4 0.763 1.477 0.975 Vibration 5 0.790 1.409 0.865 Vibration 6 0.868 1.221 0.626 Vibration 7 0.902 1.147 0.551 Q Log10(Q) Ln(Q) Total Bot 0.251057D-50 -50.600227 -116.511328 Total V=0 0.561712D+14 13.749514 31.659426 Vib (Bot) 0.321504D-63 -63.492813 -146.197605 Vib (Bot) 1 0.131081D+01 0.117541 0.270647 Vib (Bot) 2 0.966630D+00 -0.014740 -0.033940 Vib (Bot) 3 0.599962D+00 -0.221877 -0.510890 Vib (Bot) 4 0.450273D+00 -0.346524 -0.797901 Vib (Bot) 5 0.407645D+00 -0.389718 -0.897359 Vib (Bot) 6 0.316543D+00 -0.499568 -1.150297 Vib (Bot) 7 0.287933D+00 -0.540709 -1.245028 Vib (V=0) 0.719329D+01 0.856928 1.973149 Vib (V=0) 1 0.190294D+01 0.279424 0.643398 Vib (V=0) 2 0.158829D+01 0.200930 0.462657 Vib (V=0) 3 0.128100D+01 0.107548 0.247637 Vib (V=0) 4 0.117286D+01 0.069248 0.159448 Vib (V=0) 5 0.114512D+01 0.058849 0.135506 Vib (V=0) 6 0.109178D+01 0.038134 0.087806 Vib (V=0) 7 0.107698D+01 0.032207 0.074160 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417258D+08 7.620404 17.546630 Rotational 0.187147D+06 5.272182 12.139647 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010756 0.000005477 -0.000003275 2 6 0.000031045 0.000029480 0.000053402 3 8 -0.000030936 -0.000002789 -0.000035883 4 6 -0.000014599 -0.000006922 0.000005053 5 6 0.000014561 0.000020583 0.000004308 6 6 0.000003035 -0.000008584 -0.000022539 7 1 0.000008811 0.000001924 0.000003242 8 1 -0.000000226 0.000002284 0.000002275 9 1 0.000003239 -0.000005830 0.000009089 10 1 0.000005957 -0.000009324 0.000003068 11 1 -0.000002490 0.000006989 0.000006000 12 1 -0.000012055 -0.000003205 0.000011668 13 9 0.000004952 -0.000022117 -0.000024473 14 1 -0.000011726 -0.000001425 -0.000003883 15 1 0.000004534 -0.000004077 -0.000002590 16 1 0.000006654 -0.000002465 -0.000005462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053402 RMS 0.000014972 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043218 RMS 0.000006989 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00469 0.00485 0.00957 0.02124 0.02426 Eigenvalues --- 0.03899 0.04058 0.04163 0.04663 0.04694 Eigenvalues --- 0.05388 0.05933 0.06429 0.06798 0.07042 Eigenvalues --- 0.08020 0.08460 0.09538 0.10174 0.10486 Eigenvalues --- 0.11073 0.12441 0.15925 0.19246 0.22148 Eigenvalues --- 0.24227 0.24669 0.25682 0.26299 0.28332 Eigenvalues --- 0.30012 0.31628 0.33019 0.33198 0.33458 Eigenvalues --- 0.33476 0.33531 0.33785 0.34052 0.34259 Eigenvalues --- 0.35299 0.40594 Angle between quadratic step and forces= 63.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006841 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88314 0.00001 0.00000 0.00006 0.00006 2.88320 R2 2.90118 0.00001 0.00000 0.00004 0.00004 2.90122 R3 2.07431 0.00000 0.00000 0.00001 0.00001 2.07432 R4 2.07037 0.00000 0.00000 -0.00001 -0.00001 2.07036 R5 2.62309 -0.00004 0.00000 -0.00014 -0.00014 2.62295 R6 2.65216 -0.00003 0.00000 -0.00009 -0.00009 2.65207 R7 2.06810 0.00000 0.00000 0.00002 0.00002 2.06812 R8 2.71949 -0.00001 0.00000 -0.00003 -0.00003 2.71946 R9 2.88694 0.00000 0.00000 0.00001 0.00001 2.88695 R10 2.07454 0.00001 0.00000 0.00002 0.00002 2.07456 R11 2.06557 0.00000 0.00000 -0.00001 -0.00001 2.06556 R12 2.90268 0.00001 0.00000 0.00005 0.00005 2.90273 R13 2.07549 0.00000 0.00000 0.00001 0.00001 2.07550 R14 2.07368 0.00000 0.00000 -0.00002 -0.00002 2.07366 R15 2.07106 0.00000 0.00000 -0.00002 -0.00002 2.07104 R16 2.07342 0.00001 0.00000 0.00002 0.00002 2.07344 A1 1.93094 0.00000 0.00000 -0.00001 -0.00001 1.93093 A2 1.87952 0.00000 0.00000 -0.00001 -0.00001 1.87951 A3 1.90261 0.00000 0.00000 0.00002 0.00002 1.90263 A4 1.92363 0.00000 0.00000 -0.00001 -0.00001 1.92362 A5 1.94737 0.00000 0.00000 0.00001 0.00001 1.94738 A6 1.87771 0.00000 0.00000 -0.00001 -0.00001 1.87770 A7 1.98007 0.00000 0.00000 -0.00007 -0.00007 1.98000 A8 1.88023 -0.00001 0.00000 -0.00004 -0.00004 1.88020 A9 1.96916 0.00000 0.00000 -0.00004 -0.00004 1.96912 A10 1.91595 0.00001 0.00000 0.00008 0.00008 1.91603 A11 1.84856 0.00000 0.00000 0.00007 0.00007 1.84863 A12 1.86669 0.00000 0.00000 0.00000 0.00000 1.86669 A13 1.99360 0.00001 0.00000 0.00001 0.00001 1.99361 A14 1.95054 0.00000 0.00000 -0.00007 -0.00007 1.95047 A15 1.90265 0.00000 0.00000 0.00005 0.00005 1.90270 A16 1.83203 -0.00001 0.00000 -0.00006 -0.00006 1.83197 A17 1.93152 0.00000 0.00000 0.00006 0.00006 1.93158 A18 1.95208 0.00000 0.00000 0.00004 0.00004 1.95213 A19 1.89140 0.00000 0.00000 -0.00003 -0.00003 1.89137 A20 1.92166 -0.00001 0.00000 -0.00004 -0.00004 1.92161 A21 1.90349 0.00000 0.00000 -0.00009 -0.00009 1.90340 A22 1.90962 0.00000 0.00000 0.00010 0.00010 1.90973 A23 1.91642 0.00000 0.00000 -0.00003 -0.00003 1.91639 A24 1.93944 0.00001 0.00000 0.00006 0.00006 1.93950 A25 1.87228 0.00000 0.00000 -0.00001 -0.00001 1.87227 A26 1.91459 -0.00001 0.00000 0.00000 0.00000 1.91459 A27 1.92678 0.00000 0.00000 0.00005 0.00005 1.92683 A28 1.90358 0.00000 0.00000 -0.00005 -0.00005 1.90353 A29 1.93643 0.00000 0.00000 0.00002 0.00002 1.93645 A30 1.91246 0.00000 0.00000 -0.00003 -0.00003 1.91243 A31 1.86924 0.00000 0.00000 0.00001 0.00001 1.86925 D1 -0.92832 0.00000 0.00000 -0.00003 -0.00003 -0.92834 D2 1.19621 0.00000 0.00000 0.00001 0.00001 1.19622 D3 -3.03063 0.00000 0.00000 -0.00004 -0.00004 -3.03066 D4 1.17495 0.00000 0.00000 -0.00005 -0.00005 1.17490 D5 -2.98371 0.00000 0.00000 -0.00001 -0.00001 -2.98372 D6 -0.92736 0.00000 0.00000 -0.00006 -0.00006 -0.92742 D7 -3.07594 0.00000 0.00000 -0.00005 -0.00005 -3.07599 D8 -0.95141 0.00000 0.00000 -0.00001 -0.00001 -0.95143 D9 1.10494 0.00000 0.00000 -0.00006 -0.00006 1.10488 D10 0.90109 0.00000 0.00000 -0.00005 -0.00005 0.90105 D11 3.04029 0.00000 0.00000 0.00000 0.00000 3.04030 D12 -1.19362 0.00000 0.00000 0.00002 0.00002 -1.19360 D13 -1.17567 0.00000 0.00000 -0.00003 -0.00003 -1.17570 D14 0.96352 0.00000 0.00000 0.00003 0.00003 0.96355 D15 3.01280 0.00000 0.00000 0.00004 0.00004 3.01284 D16 3.02253 0.00000 0.00000 -0.00002 -0.00002 3.02251 D17 -1.12146 0.00000 0.00000 0.00004 0.00004 -1.12142 D18 0.92781 0.00000 0.00000 0.00005 0.00005 0.92786 D19 0.97524 0.00000 0.00000 0.00019 0.00019 0.97544 D20 -1.12922 0.00001 0.00000 0.00023 0.00023 -1.12900 D21 -3.13869 0.00000 0.00000 0.00015 0.00015 -3.13854 D22 -0.99101 -0.00001 0.00000 -0.00025 -0.00025 -0.99125 D23 1.14962 0.00000 0.00000 -0.00019 -0.00019 1.14944 D24 -3.11033 -0.00001 0.00000 -0.00023 -0.00023 -3.11056 D25 0.95809 0.00000 0.00000 0.00009 0.00009 0.95818 D26 -1.14576 0.00000 0.00000 0.00021 0.00021 -1.14555 D27 3.09439 0.00000 0.00000 0.00021 0.00021 3.09460 D28 -1.16599 -0.00001 0.00000 0.00003 0.00003 -1.16595 D29 3.01335 0.00000 0.00000 0.00015 0.00015 3.01351 D30 0.97032 0.00000 0.00000 0.00015 0.00015 0.97047 D31 3.00644 -0.00001 0.00000 0.00000 0.00000 3.00643 D32 0.90259 0.00000 0.00000 0.00012 0.00012 0.90271 D33 -1.14044 0.00000 0.00000 0.00012 0.00012 -1.14033 D34 -0.92679 0.00000 0.00000 0.00001 0.00001 -0.92677 D35 -3.06024 0.00000 0.00000 -0.00006 -0.00006 -3.06030 D36 1.16251 0.00000 0.00000 -0.00007 -0.00007 1.16244 D37 1.16926 0.00000 0.00000 -0.00014 -0.00014 1.16912 D38 -0.96420 0.00000 0.00000 -0.00021 -0.00021 -0.96441 D39 -3.02463 0.00000 0.00000 -0.00022 -0.00022 -3.02486 D40 -3.04540 0.00000 0.00000 -0.00013 -0.00013 -3.04553 D41 1.10433 0.00000 0.00000 -0.00020 -0.00020 1.10413 D42 -0.95610 0.00000 0.00000 -0.00021 -0.00021 -0.95632 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000257 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-1.295944D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5257 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5352 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0977 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3881 -DE/DX = 0.0 ! ! R6 R(2,13) 1.4035 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0944 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4391 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5277 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0978 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0931 -DE/DX = 0.0 ! ! R12 R(5,6) 1.536 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0983 -DE/DX = 0.0 ! ! R14 R(5,10) 1.0973 -DE/DX = 0.0 ! ! R15 R(6,7) 1.096 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0972 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.6349 -DE/DX = 0.0 ! ! A2 A(2,1,15) 107.6887 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.0115 -DE/DX = 0.0 ! ! A4 A(6,1,15) 110.2158 -DE/DX = 0.0 ! ! A5 A(6,1,16) 111.576 -DE/DX = 0.0 ! ! A6 A(15,1,16) 107.5848 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4494 -DE/DX = 0.0 ! ! A8 A(1,2,13) 107.7295 -DE/DX = 0.0 ! ! A9 A(1,2,14) 112.8247 -DE/DX = 0.0 ! ! A10 A(3,2,13) 109.7756 -DE/DX = 0.0 ! ! A11 A(3,2,14) 105.9146 -DE/DX = 0.0 ! ! A12 A(13,2,14) 106.9535 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.2247 -DE/DX = 0.0 ! ! A14 A(3,4,5) 111.7577 -DE/DX = 0.0 ! ! A15 A(3,4,11) 109.014 -DE/DX = 0.0 ! ! A16 A(3,4,12) 104.9677 -DE/DX = 0.0 ! ! A17 A(5,4,11) 110.6679 -DE/DX = 0.0 ! ! A18 A(5,4,12) 111.8461 -DE/DX = 0.0 ! ! A19 A(11,4,12) 108.3692 -DE/DX = 0.0 ! ! A20 A(4,5,6) 110.1028 -DE/DX = 0.0 ! ! A21 A(4,5,9) 109.0618 -DE/DX = 0.0 ! ! A22 A(4,5,10) 109.4134 -DE/DX = 0.0 ! ! A23 A(6,5,9) 109.803 -DE/DX = 0.0 ! ! A24 A(6,5,10) 111.1218 -DE/DX = 0.0 ! ! A25 A(9,5,10) 107.2739 -DE/DX = 0.0 ! ! A26 A(1,6,5) 109.6978 -DE/DX = 0.0 ! ! A27 A(1,6,7) 110.3962 -DE/DX = 0.0 ! ! A28 A(1,6,8) 109.0671 -DE/DX = 0.0 ! ! A29 A(5,6,7) 110.9495 -DE/DX = 0.0 ! ! A30 A(5,6,8) 109.5757 -DE/DX = 0.0 ! ! A31 A(7,6,8) 107.0996 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -53.1887 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 68.5375 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -173.6422 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) 67.3199 -DE/DX = 0.0 ! ! D5 D(15,1,2,13) -170.9538 -DE/DX = 0.0 ! ! D6 D(15,1,2,14) -53.1336 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -176.2382 -DE/DX = 0.0 ! ! D8 D(16,1,2,13) -54.5119 -DE/DX = 0.0 ! ! D9 D(16,1,2,14) 63.3083 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 51.6289 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 174.1959 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -68.3894 -DE/DX = 0.0 ! ! D13 D(15,1,6,5) -67.3612 -DE/DX = 0.0 ! ! D14 D(15,1,6,7) 55.2059 -DE/DX = 0.0 ! ! D15 D(15,1,6,8) 172.6205 -DE/DX = 0.0 ! ! D16 D(16,1,6,5) 173.1781 -DE/DX = 0.0 ! ! D17 D(16,1,6,7) -64.2549 -DE/DX = 0.0 ! ! D18 D(16,1,6,8) 53.1598 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.8773 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) -64.6996 -DE/DX = 0.0 ! ! D21 D(14,2,3,4) -179.8337 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -56.7804 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 65.8685 -DE/DX = 0.0 ! ! D24 D(2,3,4,12) -178.2087 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 54.8942 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) -65.6473 -DE/DX = 0.0 ! ! D27 D(3,4,5,10) 177.2956 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) -66.8061 -DE/DX = 0.0 ! ! D29 D(11,4,5,9) 172.6524 -DE/DX = 0.0 ! ! D30 D(11,4,5,10) 55.5953 -DE/DX = 0.0 ! ! D31 D(12,4,5,6) 172.256 -DE/DX = 0.0 ! ! D32 D(12,4,5,9) 51.7145 -DE/DX = 0.0 ! ! D33 D(12,4,5,10) -65.3426 -DE/DX = 0.0 ! ! D34 D(4,5,6,1) -53.1009 -DE/DX = 0.0 ! ! D35 D(4,5,6,7) -175.3389 -DE/DX = 0.0 ! ! D36 D(4,5,6,8) 66.6069 -DE/DX = 0.0 ! ! D37 D(9,5,6,1) 66.9935 -DE/DX = 0.0 ! ! D38 D(9,5,6,7) -55.2446 -DE/DX = 0.0 ! ! D39 D(9,5,6,8) -173.2988 -DE/DX = 0.0 ! ! D40 D(10,5,6,1) -174.4885 -DE/DX = 0.0 ! ! D41 D(10,5,6,7) 63.2734 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Sep 5 07:18:33 2017.