Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/351353/Gau-14474.inp" -scrdir="/scratch/webmo-13362/351353/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14475. 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. 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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 24-Mar-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #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; ---------------------------------------- C6H11O2(+1) protonated ethyl 2-butenoate ---------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 O 4 B6 3 A5 2 D4 0 C 7 B7 4 A6 3 D5 0 C 8 B8 7 A7 4 D6 0 H 9 B9 8 A8 7 D7 0 H 9 B10 8 A9 7 D8 0 H 9 B11 8 A10 7 D9 0 H 8 B12 7 A11 4 D10 0 H 8 B13 7 A12 4 D11 0 H 3 B14 2 A13 1 D12 0 H 2 B15 1 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.49585 B2 1.33866 B3 1.48033 B4 1.21669 B5 1.05 B6 1.35577 B7 1.44347 B8 1.51773 B9 1.09554 B10 1.09475 B11 1.09475 B12 1.09504 B13 1.09504 B14 1.08677 B15 1.08972 B16 1.09835 B17 1.09446 B18 1.09835 A1 125.33809 A2 120.80804 A3 125.93416 A4 120. A5 110.66635 A6 115.72685 A7 107.54877 A8 109.86295 A9 110.95242 A10 110.95242 A11 108.84547 A12 108.84547 A13 122.09938 A14 117.32289 A15 110.72308 A16 112.05861 A17 110.72308 D1 180. D2 0. D3 180. D4 180. D5 180. D6 180. D7 180. D8 -60.24393 D9 60.24393 D10 -58.3882 D11 58.3882 D12 0. D13 180. D14 -121.15356 D15 0. D16 121.15356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4958 estimate D2E/DX2 ! ! R2 R(1,17) 1.0984 estimate D2E/DX2 ! ! R3 R(1,18) 1.0945 estimate D2E/DX2 ! ! R4 R(1,19) 1.0984 estimate D2E/DX2 ! ! R5 R(2,3) 1.3387 estimate D2E/DX2 ! ! R6 R(2,16) 1.0897 estimate D2E/DX2 ! ! R7 R(3,4) 1.4803 estimate D2E/DX2 ! ! R8 R(3,15) 1.0868 estimate D2E/DX2 ! ! R9 R(4,5) 1.2167 estimate D2E/DX2 ! ! R10 R(4,7) 1.3558 estimate D2E/DX2 ! ! R11 R(5,6) 1.05 estimate D2E/DX2 ! ! R12 R(7,8) 1.4435 estimate D2E/DX2 ! ! R13 R(8,9) 1.5177 estimate D2E/DX2 ! ! R14 R(8,13) 1.095 estimate D2E/DX2 ! ! R15 R(8,14) 1.095 estimate D2E/DX2 ! ! R16 R(9,10) 1.0955 estimate D2E/DX2 ! ! R17 R(9,11) 1.0947 estimate D2E/DX2 ! ! R18 R(9,12) 1.0947 estimate D2E/DX2 ! ! A1 A(2,1,17) 110.7231 estimate D2E/DX2 ! ! A2 A(2,1,18) 112.0586 estimate D2E/DX2 ! ! A3 A(2,1,19) 110.7231 estimate D2E/DX2 ! ! A4 A(17,1,18) 108.3942 estimate D2E/DX2 ! ! A5 A(17,1,19) 106.3397 estimate D2E/DX2 ! ! A6 A(18,1,19) 108.3942 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.3381 estimate D2E/DX2 ! ! A8 A(1,2,16) 117.3229 estimate D2E/DX2 ! ! A9 A(3,2,16) 117.339 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.808 estimate D2E/DX2 ! ! A11 A(2,3,15) 122.0994 estimate D2E/DX2 ! ! A12 A(4,3,15) 117.0926 estimate D2E/DX2 ! ! A13 A(3,4,5) 125.9342 estimate D2E/DX2 ! ! A14 A(3,4,7) 110.6664 estimate D2E/DX2 ! ! A15 A(5,4,7) 123.3995 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A17 A(4,7,8) 115.7269 estimate D2E/DX2 ! ! A18 A(7,8,9) 107.5488 estimate D2E/DX2 ! ! A19 A(7,8,13) 108.8455 estimate D2E/DX2 ! ! A20 A(7,8,14) 108.8455 estimate D2E/DX2 ! ! A21 A(9,8,13) 112.0602 estimate D2E/DX2 ! ! A22 A(9,8,14) 112.0602 estimate D2E/DX2 ! ! A23 A(13,8,14) 107.4074 estimate D2E/DX2 ! ! A24 A(8,9,10) 109.863 estimate D2E/DX2 ! ! A25 A(8,9,11) 110.9524 estimate D2E/DX2 ! ! A26 A(8,9,12) 110.9524 estimate D2E/DX2 ! ! A27 A(10,9,11) 108.3257 estimate D2E/DX2 ! ! A28 A(10,9,12) 108.3257 estimate D2E/DX2 ! ! A29 A(11,9,12) 108.3371 estimate D2E/DX2 ! ! D1 D(17,1,2,3) -121.1536 estimate D2E/DX2 ! ! D2 D(17,1,2,16) 58.8464 estimate D2E/DX2 ! ! D3 D(18,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(18,1,2,16) 180.0 estimate D2E/DX2 ! ! D5 D(19,1,2,3) 121.1536 estimate D2E/DX2 ! ! D6 D(19,1,2,16) -58.8464 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,15) 0.0 estimate D2E/DX2 ! ! D9 D(16,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(16,2,3,15) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,7) 180.0 estimate D2E/DX2 ! ! D13 D(15,3,4,5) 180.0 estimate D2E/DX2 ! ! D14 D(15,3,4,7) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D16 D(7,4,5,6) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,7,8) 180.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 0.0 estimate D2E/DX2 ! ! D19 D(4,7,8,9) 180.0 estimate D2E/DX2 ! ! D20 D(4,7,8,13) -58.3882 estimate D2E/DX2 ! ! D21 D(4,7,8,14) 58.3882 estimate D2E/DX2 ! ! D22 D(7,8,9,10) 180.0 estimate D2E/DX2 ! ! D23 D(7,8,9,11) -60.2439 estimate D2E/DX2 ! ! D24 D(7,8,9,12) 60.2439 estimate D2E/DX2 ! ! D25 D(13,8,9,10) 60.416 estimate D2E/DX2 ! ! D26 D(13,8,9,11) -179.828 estimate D2E/DX2 ! ! D27 D(13,8,9,12) -59.3401 estimate D2E/DX2 ! ! D28 D(14,8,9,10) -60.416 estimate D2E/DX2 ! ! D29 D(14,8,9,11) 59.3401 estimate D2E/DX2 ! ! D30 D(14,8,9,12) 179.828 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 87 maximum allowed number of steps= 114. 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 1.495845 3 6 0 1.092016 0.000000 2.270126 4 6 0 0.975097 0.000000 3.745829 5 8 0 -0.063365 0.000000 4.379812 6 1 0 -0.037636 0.000000 5.429496 7 8 0 2.201871 0.000000 4.323011 8 6 0 2.215234 0.000000 5.766414 9 6 0 3.666506 0.000000 6.210620 10 1 0 3.720876 0.000000 7.304815 11 1 0 4.189345 -0.887560 5.840007 12 1 0 4.189345 0.887560 5.840007 13 1 0 1.675325 0.882564 6.125144 14 1 0 1.675325 -0.882564 6.125144 15 1 0 2.095603 0.000000 1.853143 16 1 0 -0.968143 0.000000 1.996031 17 1 0 -0.531451 0.879137 -0.388653 18 1 0 1.014349 0.000000 -0.411031 19 1 0 -0.531451 -0.879137 -0.388653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495845 0.000000 3 C 2.519121 1.338660 0.000000 4 C 3.870665 2.452191 1.480328 0.000000 5 O 4.380270 2.884662 2.405344 1.216691 0.000000 6 H 5.429627 3.933831 3.355254 1.964780 1.050000 7 O 4.851460 3.583448 2.333691 1.355770 2.265948 8 C 6.177281 4.810928 3.672281 2.370803 2.667336 9 C 7.212147 5.972635 4.706962 3.649504 4.154973 10 H 8.197880 6.898481 5.679700 4.495073 4.782899 11 H 7.241827 6.100010 4.808873 3.937605 4.583173 12 H 7.241827 6.100010 4.808873 3.937605 4.583173 13 H 6.411164 5.001604 3.997541 2.632561 2.616896 14 H 6.411164 5.001604 3.997541 2.632561 2.616896 15 H 2.797444 2.125844 1.086767 2.199499 3.323431 16 H 2.218432 1.089718 2.078313 2.614952 2.549712 17 H 1.098350 2.146312 3.236917 4.487373 4.871369 18 H 1.094464 2.159880 2.682282 4.157046 4.910564 19 H 1.098350 2.146312 3.236917 4.487373 4.871369 6 7 8 9 10 6 H 0.000000 7 O 2.497939 0.000000 8 C 2.277924 1.443465 0.000000 9 C 3.785607 2.389189 1.517731 0.000000 10 H 4.200384 3.346420 2.152587 1.095544 0.000000 11 H 4.338623 2.653129 2.165708 1.094750 1.775637 12 H 4.338623 2.653129 2.165708 1.094750 1.775637 13 H 2.048677 2.074573 1.095038 2.179685 2.520877 14 H 2.048677 2.074573 1.095038 2.179685 2.520877 15 H 4.164254 2.472153 3.915099 4.631991 5.688781 16 H 3.557320 3.932407 4.934540 6.264402 7.083084 17 H 5.904879 5.517582 6.797207 7.870586 8.834286 18 H 5.934512 4.880713 6.293088 7.133036 8.176770 19 H 5.904879 5.517582 6.797207 7.870586 8.834286 11 12 13 14 15 11 H 0.000000 12 H 1.775120 0.000000 13 H 3.087870 2.530143 0.000000 14 H 2.530143 3.087870 1.765128 0.000000 15 H 4.589837 4.589837 4.382413 4.382413 0.000000 16 H 6.493350 6.493350 4.981608 4.981608 3.067076 17 H 8.012699 7.815510 6.877458 7.099507 3.563698 18 H 7.067096 7.067096 6.628529 6.628529 2.509103 19 H 7.815510 8.012699 7.099507 6.877458 3.563698 16 17 18 19 16 H 0.000000 17 H 2.578817 0.000000 18 H 3.118369 1.778449 0.000000 19 H 2.578817 1.758274 1.778449 0.000000 Stoichiometry C6H11O2(1+) Framework group CS[SG(C6H5O2),X(H6)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.780700 -0.475945 0.000000 2 6 0 -2.447519 0.202421 0.000000 3 6 0 -1.262207 -0.419708 0.000000 4 6 0 0.000000 0.353728 0.000000 5 8 0 0.094098 1.566775 0.000000 6 1 0 1.041304 2.019876 0.000000 7 8 0 1.070759 -0.477889 0.000000 8 6 0 2.363262 0.164784 0.000000 9 6 0 3.417315 -0.927223 0.000000 10 1 0 4.417179 -0.479463 0.000000 11 1 0 3.324111 -1.561279 0.887560 12 1 0 3.324111 -1.561279 -0.887560 13 1 0 2.438132 0.808666 -0.882564 14 1 0 2.438132 0.808666 0.882564 15 1 0 -1.178718 -1.503263 0.000000 16 1 0 -2.440778 1.292119 0.000000 17 1 0 -4.368103 -0.178540 -0.879137 18 1 0 -3.687026 -1.566393 0.000000 19 1 0 -4.368103 -0.178540 0.879137 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1977311 0.8311615 0.7430399 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 372.8822783692 Hartrees. NAtoms= 19 NActive= 19 NUniq= 16 SFac= 1.41D+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= 142 RedAO= T EigKep= 3.15D-03 NBF= 104 38 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 104 38 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=78691464. 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) = -385.427696111 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.45270 -19.40634 -10.55916 -10.42921 -10.39436 Alpha occ. eigenvalues -- -10.37993 -10.33426 -10.33135 -1.37859 -1.26799 Alpha occ. eigenvalues -- -1.00156 -0.95096 -0.89953 -0.85220 -0.81410 Alpha occ. eigenvalues -- -0.77575 -0.74057 -0.70593 -0.70021 -0.64159 Alpha occ. eigenvalues -- -0.62509 -0.60482 -0.58505 -0.56457 -0.55069 Alpha occ. eigenvalues -- -0.54589 -0.53837 -0.53225 -0.52215 -0.50877 Alpha occ. eigenvalues -- -0.44890 Alpha virt. eigenvalues -- -0.24743 -0.16917 -0.11310 -0.06143 -0.04838 Alpha virt. eigenvalues -- -0.02572 -0.02099 -0.01787 0.01053 0.02080 Alpha virt. eigenvalues -- 0.03175 0.03698 0.03779 0.04633 0.04770 Alpha virt. eigenvalues -- 0.06807 0.10102 0.13209 0.17780 0.22679 Alpha virt. eigenvalues -- 0.32628 0.33451 0.34895 0.37815 0.38144 Alpha virt. eigenvalues -- 0.38805 0.39321 0.42138 0.42981 0.44852 Alpha virt. eigenvalues -- 0.47237 0.47496 0.49347 0.49805 0.55573 Alpha virt. eigenvalues -- 0.56309 0.60315 0.61658 0.64969 0.65921 Alpha virt. eigenvalues -- 0.67609 0.71303 0.72446 0.73940 0.74737 Alpha virt. eigenvalues -- 0.75098 0.76094 0.76123 0.77986 0.81049 Alpha virt. eigenvalues -- 0.82913 0.84469 0.88157 0.89227 0.97683 Alpha virt. eigenvalues -- 0.99237 1.06698 1.10802 1.15154 1.15281 Alpha virt. eigenvalues -- 1.19619 1.22800 1.25482 1.27397 1.28388 Alpha virt. eigenvalues -- 1.40542 1.41060 1.47821 1.49699 1.51433 Alpha virt. eigenvalues -- 1.59357 1.60791 1.67015 1.72493 1.72818 Alpha virt. eigenvalues -- 1.73615 1.74402 1.79950 1.83769 1.86470 Alpha virt. eigenvalues -- 1.87468 1.93047 1.95755 1.99384 2.04487 Alpha virt. eigenvalues -- 2.08892 2.10094 2.11876 2.14255 2.17018 Alpha virt. eigenvalues -- 2.18118 2.21560 2.27036 2.36557 2.38463 Alpha virt. eigenvalues -- 2.44637 2.46123 2.54159 2.61388 2.65590 Alpha virt. eigenvalues -- 2.72072 2.92526 2.97657 3.76123 3.91707 Alpha virt. eigenvalues -- 4.00288 4.03270 4.12931 4.16138 4.23367 Alpha virt. eigenvalues -- 4.33624 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.101541 0.363465 -0.022781 0.003647 0.000155 0.000005 2 C 0.363465 4.867681 0.570749 -0.026471 -0.000893 -0.000213 3 C -0.022781 0.570749 4.972860 0.446755 -0.063888 0.003645 4 C 0.003647 -0.026471 0.446755 4.309752 0.381023 -0.027474 5 O 0.000155 -0.000893 -0.063888 0.381023 7.992879 0.230116 6 H 0.000005 -0.000213 0.003645 -0.027474 0.230116 0.272626 7 O -0.000059 0.003247 -0.055272 0.305933 -0.059693 -0.008913 8 C 0.000001 -0.000171 0.004252 -0.014962 -0.004063 0.021836 9 C 0.000000 0.000001 -0.000180 0.003252 0.000801 -0.000379 10 H 0.000000 0.000000 0.000003 -0.000095 0.000006 0.000036 11 H 0.000000 0.000000 -0.000012 0.000001 -0.000009 0.000031 12 H 0.000000 0.000000 -0.000012 0.000001 -0.000009 0.000031 13 H 0.000000 0.000024 -0.000167 -0.007316 0.001735 0.004919 14 H 0.000000 0.000024 -0.000167 -0.007316 0.001735 0.004919 15 H -0.004666 -0.033413 0.370297 -0.032122 0.001804 -0.000103 16 H -0.036658 0.373176 -0.054699 -0.009559 0.004644 -0.000223 17 H 0.365669 -0.022841 -0.000563 -0.000166 0.000002 0.000000 18 H 0.382033 -0.038929 -0.004315 0.000223 -0.000002 0.000000 19 H 0.365669 -0.022841 -0.000563 -0.000166 0.000002 0.000000 7 8 9 10 11 12 1 C -0.000059 0.000001 0.000000 0.000000 0.000000 0.000000 2 C 0.003247 -0.000171 0.000001 0.000000 0.000000 0.000000 3 C -0.055272 0.004252 -0.000180 0.000003 -0.000012 -0.000012 4 C 0.305933 -0.014962 0.003252 -0.000095 0.000001 0.000001 5 O -0.059693 -0.004063 0.000801 0.000006 -0.000009 -0.000009 6 H -0.008913 0.021836 -0.000379 0.000036 0.000031 0.000031 7 O 8.163696 0.158049 -0.040966 0.002524 -0.000155 -0.000155 8 C 0.158049 4.975954 0.374636 -0.026921 -0.031898 -0.031898 9 C -0.040966 0.374636 5.048432 0.370862 0.382364 0.382364 10 H 0.002524 -0.026921 0.370862 0.497134 -0.021846 -0.021846 11 H -0.000155 -0.031898 0.382364 -0.021846 0.494862 -0.025485 12 H -0.000155 -0.031898 0.382364 -0.021846 -0.025485 0.494862 13 H -0.032935 0.363418 -0.026368 -0.000736 0.004264 -0.005618 14 H -0.032935 0.363418 -0.026368 -0.000736 -0.005618 0.004264 15 H 0.000151 0.000068 -0.000018 0.000000 0.000006 0.000006 16 H 0.000159 0.000007 0.000000 0.000000 0.000000 0.000000 17 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.004666 -0.036658 0.365669 0.382033 2 C 0.000024 0.000024 -0.033413 0.373176 -0.022841 -0.038929 3 C -0.000167 -0.000167 0.370297 -0.054699 -0.000563 -0.004315 4 C -0.007316 -0.007316 -0.032122 -0.009559 -0.000166 0.000223 5 O 0.001735 0.001735 0.001804 0.004644 0.000002 -0.000002 6 H 0.004919 0.004919 -0.000103 -0.000223 0.000000 0.000000 7 O -0.032935 -0.032935 0.000151 0.000159 0.000001 -0.000001 8 C 0.363418 0.363418 0.000068 0.000007 0.000000 0.000000 9 C -0.026368 -0.026368 -0.000018 0.000000 0.000000 0.000000 10 H -0.000736 -0.000736 0.000000 0.000000 0.000000 0.000000 11 H 0.004264 -0.005618 0.000006 0.000000 0.000000 0.000000 12 H -0.005618 0.004264 0.000006 0.000000 0.000000 0.000000 13 H 0.564800 -0.056523 0.000012 -0.000001 0.000000 0.000000 14 H -0.056523 0.564800 0.000012 -0.000001 0.000000 0.000000 15 H 0.000012 0.000012 0.468345 0.004325 0.000051 0.004073 16 H -0.000001 -0.000001 0.004325 0.515964 -0.001127 0.003630 17 H 0.000000 0.000000 0.000051 -0.001127 0.484669 -0.023037 18 H 0.000000 0.000000 0.004073 0.003630 -0.023037 0.500623 19 H 0.000000 0.000000 0.000051 -0.001127 -0.022958 -0.023037 19 1 C 0.365669 2 C -0.022841 3 C -0.000563 4 C -0.000166 5 O 0.000002 6 H 0.000000 7 O 0.000001 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000051 16 H -0.001127 17 H -0.022958 18 H -0.023037 19 H 0.484669 Mulliken charges: 1 1 C -0.518022 2 C -0.032597 3 C -0.165942 4 C 0.675059 5 O -0.486344 6 H 0.499140 7 O -0.402679 8 C -0.151725 9 C -0.468432 10 H 0.201615 11 H 0.203495 12 H 0.203495 13 H 0.190492 14 H 0.190492 15 H 0.221122 16 H 0.201489 17 H 0.220301 18 H 0.198739 19 H 0.220301 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.121319 2 C 0.168892 3 C 0.055180 4 C 0.675059 5 O 0.012795 7 O -0.402679 8 C 0.229259 9 C 0.140173 Electronic spatial extent (au): = 1535.0313 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6608 Y= 2.4633 Z= 0.0000 Tot= 2.5504 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.5468 YY= -38.2805 ZZ= -46.5057 XY= 4.0970 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.8976 YY= -5.8362 ZZ= -14.0614 XY= 4.0970 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.1282 YYY= 14.3305 ZZZ= 0.0000 XYY= 9.6375 XXY= -2.0607 XXZ= 0.0000 XZZ= 3.0885 YZZ= 2.2896 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1259.3844 YYYY= -192.4364 ZZZZ= -61.2105 XXXY= 16.0136 XXXZ= 0.0000 YYYX= 42.3143 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -288.4914 XXZZ= -280.5783 YYZZ= -47.5442 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.2339 N-N= 3.728822783692D+02 E-N=-1.631226863419D+03 KE= 3.817993553997D+02 Symmetry A' KE= 3.647739222188D+02 Symmetry A" KE= 1.702543318092D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004300928 0.000000000 0.003098205 2 6 -0.014722528 0.000000000 -0.011735438 3 6 -0.003596784 0.000000000 0.027600277 4 6 0.138424583 0.000000000 -0.064718017 5 8 -0.090399244 0.000000000 0.087525835 6 1 0.003821204 0.000000000 -0.051640672 7 8 -0.044057955 0.000000000 -0.013246904 8 6 0.007126792 0.000000000 0.013302900 9 6 0.001962893 0.000000000 0.001598928 10 1 -0.000891768 0.000000000 -0.001113250 11 1 -0.001642437 0.000099180 0.000341110 12 1 -0.001642437 -0.000099180 0.000341110 13 1 0.002972204 0.005400949 0.000435770 14 1 0.002972204 -0.005400949 0.000435770 15 1 0.000198391 0.000000000 0.006210828 16 1 -0.002163244 0.000000000 -0.002467011 17 1 -0.001030520 -0.000254851 0.001685885 18 1 -0.000601762 0.000000000 0.000658788 19 1 -0.001030520 0.000254851 0.001685885 ------------------------------------------------------------------- Cartesian Forces: Max 0.138424583 RMS 0.028257637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092592985 RMS 0.014081518 Search for a local minimum. Step number 1 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00531 0.00821 0.01026 0.01117 0.01653 Eigenvalues --- 0.02010 0.02231 0.02277 0.02900 0.04117 Eigenvalues --- 0.05331 0.05647 0.05647 0.05769 0.07094 Eigenvalues --- 0.07368 0.11273 0.13603 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21915 0.22000 0.22000 Eigenvalues --- 0.25000 0.25000 0.25000 0.30586 0.32817 Eigenvalues --- 0.33865 0.33865 0.34180 0.34237 0.34237 Eigenvalues --- 0.34269 0.34269 0.34302 0.34532 0.34845 Eigenvalues --- 0.35189 0.39114 0.39877 0.53812 0.57506 Eigenvalues --- 0.96865 RFO step: Lambda=-2.69146584D-02 EMin= 5.31394413D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06374922 RMS(Int)= 0.00138298 Iteration 2 RMS(Cart)= 0.00240684 RMS(Int)= 0.00004069 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00004065 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004065 ClnCor: largest displacement from symmetrization is 3.97D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82674 -0.00714 0.00000 -0.02010 -0.02010 2.80664 R2 2.07558 -0.00030 0.00000 -0.00082 -0.00082 2.07476 R3 2.06824 -0.00081 0.00000 -0.00219 -0.00219 2.06604 R4 2.07558 -0.00030 0.00000 -0.00082 -0.00082 2.07476 R5 2.52970 0.01655 0.00000 0.02749 0.02749 2.55719 R6 2.05927 0.00079 0.00000 0.00211 0.00211 2.06138 R7 2.79741 -0.02814 0.00000 -0.07561 -0.07561 2.72181 R8 2.05369 -0.00220 0.00000 -0.00581 -0.00581 2.04788 R9 2.29921 0.09259 0.00000 0.09301 0.09301 2.39222 R10 2.56203 -0.02913 0.00000 -0.05156 -0.05156 2.51048 R11 1.98421 -0.05153 0.00000 -0.12105 -0.12105 1.86316 R12 2.72775 0.01542 0.00000 0.03690 0.03690 2.76465 R13 2.86810 -0.00176 0.00000 -0.00530 -0.00530 2.86280 R14 2.06932 0.00303 0.00000 0.00820 0.00820 2.07752 R15 2.06932 0.00303 0.00000 0.00820 0.00820 2.07752 R16 2.07028 -0.00116 0.00000 -0.00314 -0.00314 2.06713 R17 2.06878 -0.00098 0.00000 -0.00264 -0.00264 2.06613 R18 2.06878 -0.00098 0.00000 -0.00264 -0.00264 2.06613 A1 1.93248 -0.00224 0.00000 -0.01314 -0.01322 1.91926 A2 1.95579 0.00076 0.00000 0.00651 0.00653 1.96232 A3 1.93248 -0.00224 0.00000 -0.01314 -0.01322 1.91926 A4 1.89184 0.00145 0.00000 0.01000 0.01002 1.90186 A5 1.85598 0.00095 0.00000 0.00031 0.00014 1.85611 A6 1.89184 0.00145 0.00000 0.01000 0.01002 1.90186 A7 2.18756 -0.00248 0.00000 -0.01003 -0.01003 2.17753 A8 2.04767 -0.00204 0.00000 -0.01251 -0.01251 2.03516 A9 2.04795 0.00452 0.00000 0.02255 0.02255 2.07050 A10 2.10850 0.00345 0.00000 0.01396 0.01396 2.12246 A11 2.13104 0.00424 0.00000 0.02493 0.02493 2.15597 A12 2.04365 -0.00769 0.00000 -0.03890 -0.03890 2.00475 A13 2.19797 -0.01941 0.00000 -0.07011 -0.07011 2.12786 A14 1.93149 0.01563 0.00000 0.05645 0.05645 1.98795 A15 2.15373 0.00378 0.00000 0.01365 0.01365 2.16738 A16 2.09440 -0.01010 0.00000 -0.05402 -0.05402 2.04038 A17 2.01981 0.02914 0.00000 0.10523 0.10523 2.12505 A18 1.87708 0.00222 0.00000 0.00465 0.00465 1.88173 A19 1.89971 0.00032 0.00000 0.00308 0.00303 1.90274 A20 1.89971 0.00032 0.00000 0.00308 0.00303 1.90274 A21 1.95582 -0.00371 0.00000 -0.02317 -0.02321 1.93261 A22 1.95582 -0.00371 0.00000 -0.02317 -0.02321 1.93261 A23 1.87461 0.00467 0.00000 0.03632 0.03614 1.91075 A24 1.91747 -0.00082 0.00000 -0.00538 -0.00540 1.91207 A25 1.93649 -0.00119 0.00000 -0.00587 -0.00588 1.93060 A26 1.93649 -0.00119 0.00000 -0.00587 -0.00588 1.93060 A27 1.89064 0.00086 0.00000 0.00366 0.00364 1.89428 A28 1.89064 0.00086 0.00000 0.00366 0.00364 1.89428 A29 1.89084 0.00161 0.00000 0.01042 0.01042 1.90126 D1 -2.11453 -0.00081 0.00000 -0.00803 -0.00795 -2.12248 D2 1.02706 -0.00081 0.00000 -0.00803 -0.00795 1.01911 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.11453 0.00081 0.00000 0.00803 0.00795 2.12248 D6 -1.02706 0.00081 0.00000 0.00803 0.00795 -1.01911 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.01907 -0.00296 0.00000 -0.02338 -0.02346 -1.04253 D21 1.01907 0.00296 0.00000 0.02338 0.02346 1.04253 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05145 -0.00022 0.00000 -0.00265 -0.00265 -1.05410 D24 1.05145 0.00022 0.00000 0.00265 0.00265 1.05410 D25 1.05446 0.00037 0.00000 0.00696 0.00698 1.06143 D26 -3.13859 0.00015 0.00000 0.00430 0.00433 -3.13426 D27 -1.03568 0.00060 0.00000 0.00961 0.00962 -1.02606 D28 -1.05446 -0.00037 0.00000 -0.00696 -0.00698 -1.06143 D29 1.03568 -0.00060 0.00000 -0.00961 -0.00962 1.02606 D30 3.13859 -0.00015 0.00000 -0.00430 -0.00433 3.13426 Item Value Threshold Converged? Maximum Force 0.092593 0.000450 NO RMS Force 0.014082 0.000300 NO Maximum Displacement 0.250647 0.001800 NO RMS Displacement 0.063647 0.001200 NO Predicted change in Energy=-1.432888D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019425 0.000000 0.009642 2 6 0 -0.013024 0.000000 1.494495 3 6 0 1.081531 0.000000 2.290178 4 6 0 0.970854 0.000000 3.726238 5 8 0 -0.151914 0.000000 4.310972 6 1 0 -0.141499 0.000000 5.296860 7 8 0 2.140470 0.000000 4.356222 8 6 0 2.228461 0.000000 5.816563 9 6 0 3.696011 0.000000 6.192467 10 1 0 3.794894 0.000000 7.281868 11 1 0 4.194373 -0.889748 5.798261 12 1 0 4.194373 0.889748 5.798261 13 1 0 1.727079 0.897676 6.205695 14 1 0 1.727079 -0.897676 6.205695 15 1 0 2.096880 0.000000 1.911426 16 1 0 -0.998791 0.000000 1.961601 17 1 0 -0.513112 0.878834 -0.376977 18 1 0 1.038871 0.000000 -0.385380 19 1 0 -0.513112 -0.878834 -0.376977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485208 0.000000 3 C 2.515734 1.353204 0.000000 4 C 3.836445 2.438994 1.440318 0.000000 5 O 4.304742 2.819899 2.367487 1.265907 0.000000 6 H 5.289666 3.804534 3.245911 1.924625 0.985943 7 O 4.836485 3.581482 2.321613 1.328488 2.292830 8 C 6.212904 4.868729 3.708212 2.439474 2.816556 9 C 7.193373 5.985639 4.697165 3.675427 4.283287 10 H 8.193866 6.927765 5.681488 4.540672 4.939991 11 H 7.192354 6.084097 4.773686 3.933955 4.679091 12 H 7.192354 6.084097 4.773686 3.933955 4.679091 13 H 6.489451 5.101880 4.068639 2.743247 2.815388 14 H 6.489451 5.101880 4.068639 2.743247 2.815388 15 H 2.816488 2.150703 1.083691 2.135761 3.288600 16 H 2.201570 1.090837 2.106111 2.644512 2.497347 17 H 1.097916 2.127169 3.229389 4.450942 4.783271 18 H 1.093304 2.154162 2.675899 4.112181 4.844966 19 H 1.097916 2.127169 3.229389 4.450942 4.783271 6 7 8 9 10 6 H 0.000000 7 O 2.468234 0.000000 8 C 2.426274 1.462990 0.000000 9 C 3.940634 2.406554 1.514928 0.000000 10 H 4.408566 3.361030 2.144955 1.093880 0.000000 11 H 4.454531 2.662639 2.157962 1.093351 1.775480 12 H 4.454531 2.662639 2.157962 1.093351 1.775480 13 H 2.263490 2.096965 1.099377 2.163953 2.497966 14 H 2.263490 2.096965 1.099377 2.163953 2.497966 15 H 4.058509 2.445184 3.907353 4.569959 5.632486 16 H 3.443675 3.948312 5.027513 6.319920 7.161330 17 H 5.753510 5.497001 6.829972 7.851538 8.831148 18 H 5.803544 4.867886 6.315000 7.094256 8.147537 19 H 5.753510 5.497001 6.829972 7.851538 8.831148 11 12 13 14 15 11 H 0.000000 12 H 1.779497 0.000000 13 H 3.073830 2.500722 0.000000 14 H 2.500722 3.073830 1.795353 0.000000 15 H 4.505398 4.505398 4.402649 4.402649 0.000000 16 H 6.517711 6.517711 5.123331 5.123331 3.096077 17 H 7.963785 7.764927 6.953444 7.176769 3.580670 18 H 6.999019 6.999019 6.687430 6.687430 2.528775 19 H 7.764927 7.963785 7.176769 6.953444 3.580670 16 17 18 19 16 H 0.000000 17 H 2.545031 0.000000 18 H 3.108117 1.783556 0.000000 19 H 2.545031 1.757669 1.783556 0.000000 Stoichiometry C6H11O2(1+) Framework group CS[SG(C6H5O2),X(H6)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.772256 -0.362081 0.000000 2 6 0 -2.438573 0.291473 0.000000 3 6 0 -1.256528 -0.367261 0.000000 4 6 0 0.000000 0.336768 0.000000 5 8 0 0.058654 1.601315 0.000000 6 1 0 0.957603 2.006252 0.000000 7 8 0 1.063244 -0.459721 0.000000 8 6 0 2.425307 0.074246 0.000000 9 6 0 3.383232 -1.099375 0.000000 10 1 0 4.413292 -0.731204 0.000000 11 1 0 3.235009 -1.717270 0.889748 12 1 0 3.235009 -1.717270 -0.889748 13 1 0 2.567656 0.692748 -0.897676 14 1 0 2.567656 0.692748 0.897676 15 1 0 -1.173429 -1.447761 0.000000 16 1 0 -2.429068 1.382269 0.000000 17 1 0 -4.346900 -0.041373 -0.878834 18 1 0 -3.702198 -1.453138 0.000000 19 1 0 -4.346900 -0.041373 0.878834 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0272094 0.8296124 0.7394301 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 371.7936042465 Hartrees. NAtoms= 19 NActive= 19 NUniq= 16 SFac= 1.41D+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= 142 RedAO= T EigKep= 2.98D-03 NBF= 104 38 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 104 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/351353/Gau-14475.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 0.000000 0.000000 0.016889 Ang= 1.94 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=78691464. 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) = -385.444695588 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003515186 0.000000000 0.000950590 2 6 -0.002548947 0.000000000 -0.003028419 3 6 -0.005071778 0.000000000 0.008173894 4 6 0.065007133 0.000000000 -0.015373005 5 8 -0.034971871 0.000000000 0.025505483 6 1 0.002219708 0.000000000 -0.008362374 7 8 -0.026024587 0.000000000 -0.009865272 8 6 -0.001020963 0.000000000 0.012066444 9 6 0.001746852 0.000000000 -0.003705304 10 1 -0.001091912 0.000000000 0.000028772 11 1 0.000190323 -0.000080230 0.000438483 12 1 0.000190323 0.000080230 0.000438483 13 1 -0.000079283 -0.000496131 -0.003068309 14 1 -0.000079283 0.000496131 -0.003068309 15 1 -0.000033500 0.000000000 -0.000984190 16 1 0.000610507 0.000000000 -0.000215191 17 1 -0.001018326 -0.000053377 0.000058405 18 1 -0.000521256 0.000000000 -0.000048586 19 1 -0.001018326 0.000053377 0.000058405 ------------------------------------------------------------------- Cartesian Forces: Max 0.065007133 RMS 0.011466893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036967930 RMS 0.005595264 Search for a local minimum. Step number 2 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.70D-02 DEPred=-1.43D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 5.0454D-01 7.6333D-01 Trust test= 1.19D+00 RLast= 2.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00531 0.00821 0.01026 0.01117 0.01671 Eigenvalues --- 0.02042 0.02217 0.02277 0.02900 0.04117 Eigenvalues --- 0.05423 0.05690 0.05773 0.05836 0.07084 Eigenvalues --- 0.07501 0.11374 0.13579 0.15635 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16273 0.21698 0.22002 0.22053 Eigenvalues --- 0.22755 0.25000 0.27558 0.30598 0.32816 Eigenvalues --- 0.33616 0.33865 0.33892 0.34180 0.34237 Eigenvalues --- 0.34269 0.34270 0.34301 0.34621 0.34888 Eigenvalues --- 0.35220 0.37851 0.39251 0.52050 0.58138 Eigenvalues --- 0.83605 RFO step: Lambda=-4.15496028D-03 EMin= 5.31394413D-03 Quartic linear search produced a step of 0.35769. Iteration 1 RMS(Cart)= 0.04507527 RMS(Int)= 0.00064694 Iteration 2 RMS(Cart)= 0.00145245 RMS(Int)= 0.00014035 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00014035 ClnCor: largest displacement from symmetrization is 9.84D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80664 -0.00099 -0.00719 0.00044 -0.00675 2.79988 R2 2.07476 0.00043 -0.00029 0.00188 0.00159 2.07635 R3 2.06604 -0.00047 -0.00078 -0.00133 -0.00212 2.06393 R4 2.07476 0.00043 -0.00029 0.00188 0.00159 2.07635 R5 2.55719 0.00209 0.00983 -0.00093 0.00890 2.56609 R6 2.06138 -0.00065 0.00076 -0.00295 -0.00220 2.05919 R7 2.72181 -0.00541 -0.02704 -0.00421 -0.03125 2.69055 R8 2.04788 0.00031 -0.00208 0.00248 0.00040 2.04828 R9 2.39222 0.03697 0.03327 0.03239 0.06565 2.45787 R10 2.51048 -0.02624 -0.01844 -0.05466 -0.07310 2.43738 R11 1.86316 -0.00834 -0.04330 -0.00159 -0.04489 1.81827 R12 2.76465 0.00312 0.01320 0.00263 0.01583 2.78048 R13 2.86280 0.00030 -0.00190 0.00252 0.00062 2.86342 R14 2.07752 -0.00145 0.00293 -0.00752 -0.00458 2.07294 R15 2.07752 -0.00145 0.00293 -0.00752 -0.00458 2.07294 R16 2.06713 -0.00007 -0.00112 0.00043 -0.00069 2.06644 R17 2.06613 -0.00001 -0.00095 0.00056 -0.00039 2.06575 R18 2.06613 -0.00001 -0.00095 0.00056 -0.00039 2.06575 A1 1.91926 -0.00053 -0.00473 -0.00257 -0.00737 1.91189 A2 1.96232 0.00081 0.00233 0.00814 0.01048 1.97280 A3 1.91926 -0.00053 -0.00473 -0.00257 -0.00737 1.91189 A4 1.90186 0.00031 0.00358 0.00292 0.00651 1.90837 A5 1.85611 -0.00043 0.00005 -0.00976 -0.00988 1.84623 A6 1.90186 0.00031 0.00358 0.00292 0.00651 1.90837 A7 2.17753 -0.00042 -0.00359 -0.00019 -0.00377 2.17376 A8 2.03516 0.00028 -0.00448 0.00504 0.00056 2.03572 A9 2.07050 0.00014 0.00807 -0.00486 0.00321 2.07371 A10 2.12246 0.00185 0.00499 0.00789 0.01288 2.13534 A11 2.15597 -0.00188 0.00892 -0.01983 -0.01091 2.14506 A12 2.00475 0.00003 -0.01391 0.01194 -0.00197 2.00278 A13 2.12786 -0.00305 -0.02508 -0.00005 -0.02512 2.10274 A14 1.98795 0.01057 0.02019 0.04336 0.06356 2.05150 A15 2.16738 -0.00752 0.00488 -0.04331 -0.03843 2.12895 A16 2.04038 -0.00430 -0.01932 -0.02200 -0.04132 1.99906 A17 2.12505 -0.00179 0.03764 -0.03390 0.00374 2.12878 A18 1.88173 -0.00097 0.00166 -0.01237 -0.01060 1.87113 A19 1.90274 -0.00135 0.00108 -0.02538 -0.02422 1.87852 A20 1.90274 -0.00135 0.00108 -0.02538 -0.02422 1.87852 A21 1.93261 0.00173 -0.00830 0.02763 0.01891 1.95152 A22 1.93261 0.00173 -0.00830 0.02763 0.01891 1.95152 A23 1.91075 0.00010 0.01293 0.00587 0.01793 1.92869 A24 1.91207 -0.00193 -0.00193 -0.01781 -0.01975 1.89232 A25 1.93060 0.00072 -0.00210 0.00910 0.00694 1.93754 A26 1.93060 0.00072 -0.00210 0.00910 0.00694 1.93754 A27 1.89428 0.00032 0.00130 -0.00138 -0.00009 1.89419 A28 1.89428 0.00032 0.00130 -0.00138 -0.00009 1.89419 A29 1.90126 -0.00017 0.00373 0.00211 0.00574 1.90700 D1 -2.12248 -0.00057 -0.00284 -0.00746 -0.01023 -2.13271 D2 1.01911 -0.00057 -0.00284 -0.00746 -0.01023 1.00888 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.12248 0.00057 0.00284 0.00746 0.01023 2.13271 D6 -1.01911 0.00057 0.00284 0.00746 0.01023 -1.00888 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04253 0.00074 -0.00839 0.01143 0.00298 -1.03955 D21 1.04253 -0.00074 0.00839 -0.01143 -0.00298 1.03955 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.05410 -0.00037 -0.00095 -0.00735 -0.00832 -1.06243 D24 1.05410 0.00037 0.00095 0.00735 0.00832 1.06243 D25 1.06143 0.00123 0.00250 0.02244 0.02516 1.08660 D26 -3.13426 0.00086 0.00155 0.01508 0.01684 -3.11742 D27 -1.02606 0.00160 0.00344 0.02979 0.03349 -0.99257 D28 -1.06143 -0.00123 -0.00250 -0.02244 -0.02516 -1.08660 D29 1.02606 -0.00160 -0.00344 -0.02979 -0.03349 0.99257 D30 3.13426 -0.00086 -0.00155 -0.01508 -0.01684 3.11742 Item Value Threshold Converged? Maximum Force 0.036968 0.000450 NO RMS Force 0.005595 0.000300 NO Maximum Displacement 0.184827 0.001800 NO RMS Displacement 0.044942 0.001200 NO Predicted change in Energy=-3.385232D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000820 0.000000 0.020500 2 6 0 -0.007586 0.000000 1.502119 3 6 0 1.107349 0.000000 2.277269 4 6 0 1.046177 0.000000 3.699734 5 8 0 -0.102064 0.000000 4.310662 6 1 0 -0.043693 0.000000 5.271076 7 8 0 2.163125 0.000000 4.344731 8 6 0 2.213590 0.000000 5.815232 9 6 0 3.675545 0.000000 6.213594 10 1 0 3.736199 0.000000 7.305423 11 1 0 4.184322 -0.891403 5.837409 12 1 0 4.184322 0.891403 5.837409 13 1 0 1.695677 0.901338 6.165460 14 1 0 1.695677 -0.901338 6.165460 15 1 0 2.110272 0.000000 1.866179 16 1 0 -0.983818 0.000000 1.986227 17 1 0 -0.550833 0.876242 -0.349571 18 1 0 1.006236 0.000000 -0.402232 19 1 0 -0.550833 -0.876242 -0.349571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481634 0.000000 3 C 2.514168 1.357916 0.000000 4 C 3.825305 2.437197 1.423780 0.000000 5 O 4.291356 2.810131 2.365876 1.300650 0.000000 6 H 5.250750 3.769130 3.207457 1.912310 0.962186 7 O 4.835455 3.576651 2.321436 1.289804 2.265446 8 C 6.203428 4.851450 3.706879 2.416234 2.761519 9 C 7.202088 5.980255 4.700031 3.637729 4.229833 10 H 8.187515 6.906103 5.673904 4.498579 4.868353 11 H 7.221249 6.096017 4.789255 3.900283 4.636665 12 H 7.221249 6.096017 4.789255 3.900283 4.636665 13 H 6.438249 5.045817 4.034424 2.704453 2.735793 14 H 6.438249 5.045817 4.034424 2.704453 2.735793 15 H 2.804146 2.148921 1.083905 2.119958 3.296957 16 H 2.197809 1.089674 2.111323 2.656498 2.486058 17 H 1.098757 2.119357 3.227639 4.440170 4.763084 18 H 1.092184 2.157403 2.681408 4.102160 4.841456 19 H 1.098757 2.119357 3.227639 4.440170 4.763084 6 7 8 9 10 6 H 0.000000 7 O 2.393358 0.000000 8 C 2.321947 1.471367 0.000000 9 C 3.836806 2.404176 1.515257 0.000000 10 H 4.292570 3.352650 2.130495 1.093513 0.000000 11 H 4.357918 2.666069 2.163070 1.093146 1.774959 12 H 4.357918 2.666069 2.163070 1.093146 1.774959 13 H 2.153542 2.084700 1.096952 2.175915 2.505125 14 H 2.153542 2.084700 1.096952 2.175915 2.505125 15 H 4.029006 2.479116 3.950404 4.620617 5.677061 16 H 3.416733 3.932657 4.988456 6.291287 7.111428 17 H 5.711100 5.492708 6.812828 7.855266 8.817334 18 H 5.769642 4.885903 6.333605 7.134028 8.176836 19 H 5.711100 5.492708 6.812828 7.855266 8.817334 11 12 13 14 15 11 H 0.000000 12 H 1.782805 0.000000 13 H 3.084621 2.510193 0.000000 14 H 2.510193 3.084621 1.802676 0.000000 15 H 4.568036 4.568036 4.412269 4.412269 0.000000 16 H 6.506602 6.506602 5.045601 5.045601 3.096418 17 H 7.989054 7.791062 6.891522 7.117038 3.571950 18 H 7.058891 7.058891 6.665007 6.665007 2.522812 19 H 7.791062 7.989054 7.117038 6.891522 3.571950 16 17 18 19 16 H 0.000000 17 H 2.532041 0.000000 18 H 3.108867 1.787467 0.000000 19 H 2.532041 1.752484 1.787467 0.000000 Stoichiometry C6H11O2(1+) Framework group CS[SG(C6H5O2),X(H6)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.769730 -0.380813 0.000000 2 6 0 -2.437196 0.266947 0.000000 3 6 0 -1.255653 -0.402302 0.000000 4 6 0 0.000000 0.268880 0.000000 5 8 0 0.053381 1.568434 0.000000 6 1 0 0.944334 1.931758 0.000000 7 8 0 1.065101 -0.458551 0.000000 8 6 0 2.412399 0.132809 0.000000 9 6 0 3.404610 -1.012408 0.000000 10 1 0 4.415004 -0.594227 0.000000 11 1 0 3.285876 -1.633915 0.891403 12 1 0 3.285876 -1.633915 -0.891403 13 1 0 2.503781 0.751310 -0.901338 14 1 0 2.503781 0.751310 0.901338 15 1 0 -1.191844 -1.484326 0.000000 16 1 0 -2.423631 1.356537 0.000000 17 1 0 -4.341496 -0.045328 -0.876242 18 1 0 -3.714624 -1.471606 0.000000 19 1 0 -4.341496 -0.045328 0.876242 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2909955 0.8301725 0.7437251 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 373.0846644890 Hartrees. NAtoms= 19 NActive= 19 NUniq= 16 SFac= 1.41D+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= 142 RedAO= T EigKep= 2.88D-03 NBF= 104 38 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 104 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/351353/Gau-14475.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000000 0.000000 -0.007037 Ang= -0.81 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=78691464. 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) = -385.447704521 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000463851 0.000000000 -0.000002078 2 6 0.001758869 0.000000000 0.000786241 3 6 -0.002183345 0.000000000 -0.003354963 4 6 0.003974620 0.000000000 -0.000237124 5 8 -0.010353790 0.000000000 -0.010904142 6 1 0.000250565 0.000000000 0.012354986 7 8 0.003611980 0.000000000 -0.001434608 8 6 0.002666270 0.000000000 0.004350568 9 6 -0.001061731 0.000000000 -0.000099287 10 1 0.000493765 0.000000000 0.000595091 11 1 -0.000329404 -0.000010441 0.000090684 12 1 -0.000329404 0.000010441 0.000090684 13 1 0.000591639 -0.000198477 -0.000206766 14 1 0.000591639 0.000198477 -0.000206766 15 1 0.000109265 0.000000000 -0.001594124 16 1 0.000278748 0.000000000 0.000352367 17 1 -0.000233672 -0.000016542 -0.000304487 18 1 -0.000066194 0.000000000 0.000028213 19 1 -0.000233672 0.000016542 -0.000304487 ------------------------------------------------------------------- Cartesian Forces: Max 0.012354986 RMS 0.002845873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012347621 RMS 0.002362199 Search for a local minimum. Step number 3 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.01D-03 DEPred=-3.39D-03 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 8.4853D-01 5.1225D-01 Trust test= 8.89D-01 RLast= 1.71D-01 DXMaxT set to 5.12D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00531 0.00821 0.01026 0.01117 0.01673 Eigenvalues --- 0.02037 0.02158 0.02277 0.02900 0.04117 Eigenvalues --- 0.05506 0.05545 0.05620 0.05947 0.07008 Eigenvalues --- 0.07570 0.11524 0.13529 0.15472 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16048 0.16377 0.20852 0.22006 0.22067 Eigenvalues --- 0.22208 0.25059 0.28442 0.30601 0.32813 Eigenvalues --- 0.33857 0.33865 0.34149 0.34219 0.34237 Eigenvalues --- 0.34269 0.34295 0.34310 0.34763 0.34900 Eigenvalues --- 0.35239 0.37585 0.47111 0.53154 0.58134 Eigenvalues --- 0.75820 RFO step: Lambda=-8.27167552D-04 EMin= 5.31394413D-03 Quartic linear search produced a step of -0.09755. Iteration 1 RMS(Cart)= 0.01950859 RMS(Int)= 0.00010456 Iteration 2 RMS(Cart)= 0.00020844 RMS(Int)= 0.00001273 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001273 ClnCor: largest displacement from symmetrization is 1.09D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79988 0.00058 0.00066 0.00023 0.00089 2.80077 R2 2.07635 0.00021 -0.00016 0.00085 0.00069 2.07704 R3 2.06393 -0.00007 0.00021 -0.00060 -0.00039 2.06353 R4 2.07635 0.00021 -0.00016 0.00085 0.00069 2.07704 R5 2.56609 -0.00193 -0.00087 -0.00125 -0.00212 2.56397 R6 2.05919 -0.00009 0.00021 -0.00064 -0.00043 2.05876 R7 2.69055 0.00438 0.00305 0.00525 0.00830 2.69885 R8 2.04828 0.00071 -0.00004 0.00186 0.00182 2.05011 R9 2.45787 0.00960 -0.00640 0.02167 0.01526 2.47314 R10 2.43738 0.00699 0.00713 -0.00210 0.00503 2.44241 R11 1.81827 0.01235 0.00438 0.01906 0.02344 1.84171 R12 2.78048 0.00470 -0.00154 0.01407 0.01253 2.79301 R13 2.86342 -0.00100 -0.00006 -0.00289 -0.00295 2.86047 R14 2.07294 -0.00051 0.00045 -0.00216 -0.00171 2.07122 R15 2.07294 -0.00051 0.00045 -0.00216 -0.00171 2.07122 R16 2.06644 0.00062 0.00007 0.00150 0.00157 2.06801 R17 2.06575 -0.00018 0.00004 -0.00055 -0.00051 2.06523 R18 2.06575 -0.00018 0.00004 -0.00055 -0.00051 2.06523 A1 1.91189 0.00029 0.00072 0.00002 0.00074 1.91263 A2 1.97280 -0.00008 -0.00102 0.00191 0.00089 1.97369 A3 1.91189 0.00029 0.00072 0.00002 0.00074 1.91263 A4 1.90837 -0.00007 -0.00064 0.00119 0.00055 1.90892 A5 1.84623 -0.00039 0.00096 -0.00478 -0.00380 1.84243 A6 1.90837 -0.00007 -0.00064 0.00119 0.00055 1.90892 A7 2.17376 0.00024 0.00037 0.00020 0.00057 2.17433 A8 2.03572 0.00033 -0.00006 0.00210 0.00204 2.03776 A9 2.07371 -0.00057 -0.00031 -0.00230 -0.00261 2.07110 A10 2.13534 -0.00038 -0.00126 0.00095 -0.00031 2.13504 A11 2.14506 -0.00128 0.00106 -0.00943 -0.00836 2.13670 A12 2.00278 0.00166 0.00019 0.00848 0.00867 2.01145 A13 2.10274 -0.00409 0.00245 -0.01996 -0.01751 2.08522 A14 2.05150 -0.00125 -0.00620 0.00777 0.00157 2.05307 A15 2.12895 0.00534 0.00375 0.01219 0.01594 2.14489 A16 1.99906 0.00091 0.00403 -0.00308 0.00096 2.00001 A17 2.12878 0.00569 -0.00036 0.02195 0.02159 2.15037 A18 1.87113 0.00099 0.00103 0.00176 0.00278 1.87391 A19 1.87852 -0.00024 0.00236 -0.00536 -0.00301 1.87552 A20 1.87852 -0.00024 0.00236 -0.00536 -0.00301 1.87552 A21 1.95152 -0.00046 -0.00184 0.00080 -0.00100 1.95052 A22 1.95152 -0.00046 -0.00184 0.00080 -0.00100 1.95052 A23 1.92869 0.00045 -0.00175 0.00662 0.00495 1.93364 A24 1.89232 0.00078 0.00193 0.00081 0.00274 1.89506 A25 1.93754 -0.00040 -0.00068 -0.00107 -0.00174 1.93580 A26 1.93754 -0.00040 -0.00068 -0.00107 -0.00174 1.93580 A27 1.89419 -0.00017 0.00001 -0.00076 -0.00075 1.89344 A28 1.89419 -0.00017 0.00001 -0.00076 -0.00075 1.89344 A29 1.90700 0.00036 -0.00056 0.00282 0.00227 1.90927 D1 -2.13271 -0.00007 0.00100 -0.00286 -0.00187 -2.13457 D2 1.00888 -0.00007 0.00100 -0.00286 -0.00187 1.00702 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.13271 0.00007 -0.00100 0.00286 0.00187 2.13457 D6 -1.00888 0.00007 -0.00100 0.00286 0.00187 -1.00702 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.03955 -0.00013 -0.00029 -0.00101 -0.00130 -1.04085 D21 1.03955 0.00013 0.00029 0.00101 0.00130 1.04085 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.06243 0.00004 0.00081 -0.00106 -0.00025 -1.06267 D24 1.06243 -0.00004 -0.00081 0.00106 0.00025 1.06267 D25 1.08660 -0.00006 -0.00245 0.00498 0.00250 1.08910 D26 -3.11742 -0.00002 -0.00164 0.00392 0.00226 -3.11516 D27 -0.99257 -0.00010 -0.00327 0.00604 0.00275 -0.98982 D28 -1.08660 0.00006 0.00245 -0.00498 -0.00250 -1.08910 D29 0.99257 0.00010 0.00327 -0.00604 -0.00275 0.98982 D30 3.11742 0.00002 0.00164 -0.00392 -0.00226 3.11516 Item Value Threshold Converged? Maximum Force 0.012348 0.000450 NO RMS Force 0.002362 0.000300 NO Maximum Displacement 0.101456 0.001800 NO RMS Displacement 0.019636 0.001200 NO Predicted change in Energy=-4.499084D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004806 0.000000 0.015554 2 6 0 -0.007661 0.000000 1.497606 3 6 0 1.102922 0.000000 2.277029 4 6 0 1.034822 0.000000 3.703574 5 8 0 -0.133932 0.000000 4.292456 6 1 0 -0.097382 0.000000 5.266359 7 8 0 2.149987 0.000000 4.356935 8 6 0 2.223259 0.000000 5.833112 9 6 0 3.688570 0.000000 6.212763 10 1 0 3.765921 0.000000 7.304370 11 1 0 4.190784 -0.891897 5.829785 12 1 0 4.190784 0.891897 5.829785 13 1 0 1.711698 0.902136 6.187753 14 1 0 1.711698 -0.902136 6.187753 15 1 0 2.105107 0.000000 1.861615 16 1 0 -0.984562 0.000000 1.979851 17 1 0 -0.545444 0.875272 -0.357535 18 1 0 1.012915 0.000000 -0.404120 19 1 0 -0.545444 -0.875272 -0.357535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482105 0.000000 3 C 2.513986 1.356796 0.000000 4 C 3.829155 2.439890 1.428170 0.000000 5 O 4.279151 2.797701 2.364689 1.308727 0.000000 6 H 5.251799 3.769821 3.221308 1.929814 0.974589 7 O 4.842457 3.582067 2.328595 1.292468 2.284828 8 C 6.226196 4.875820 3.728389 2.438712 2.816020 9 C 7.209405 5.991229 4.709095 3.652179 4.277744 10 H 8.202001 6.925202 5.689088 4.519362 4.927522 11 H 7.219638 6.098376 4.790871 3.908497 4.675684 12 H 7.219638 6.098376 4.790871 3.908497 4.675684 13 H 6.467099 5.076172 4.059337 2.728215 2.795058 14 H 6.467099 5.076172 4.059337 2.728215 2.795058 15 H 2.796284 2.143896 1.084870 2.130334 3.304887 16 H 2.199390 1.089448 2.108532 2.655020 2.464084 17 H 1.099123 2.120580 3.228643 4.444766 4.749511 18 H 1.091975 2.158272 2.682659 4.107752 4.834571 19 H 1.099123 2.120580 3.228643 4.444766 4.749511 6 7 8 9 10 6 H 0.000000 7 O 2.424400 0.000000 8 C 2.388846 1.477995 0.000000 9 C 3.902449 2.410672 1.513694 0.000000 10 H 4.367905 3.361342 2.131761 1.094344 0.000000 11 H 4.416027 2.670135 2.160242 1.092873 1.774934 12 H 4.416027 2.670135 2.160242 1.092873 1.774934 13 H 2.221618 2.087544 1.096045 2.173131 2.506096 14 H 2.221618 2.087544 1.096045 2.173131 2.506096 15 H 4.055026 2.495724 3.973255 4.630319 5.690509 16 H 3.404148 3.933945 5.013755 6.305213 7.135656 17 H 5.709206 5.500697 6.837831 7.865227 8.835086 18 H 5.778156 4.894954 6.353581 7.137385 8.185344 19 H 5.709206 5.500697 6.837831 7.865227 8.835086 11 12 13 14 15 11 H 0.000000 12 H 1.783794 0.000000 13 H 3.081001 2.504818 0.000000 14 H 2.504818 3.081001 1.804272 0.000000 15 H 4.570766 4.570766 4.436676 4.436676 0.000000 16 H 6.511657 6.511657 5.078396 5.078396 3.091930 17 H 7.989848 7.791987 6.923597 7.148053 3.565970 18 H 7.053786 7.053786 6.689913 6.689913 2.515240 19 H 7.791987 7.989848 7.148053 6.923597 3.565970 16 17 18 19 16 H 0.000000 17 H 2.534225 0.000000 18 H 3.110182 1.787947 0.000000 19 H 2.534225 1.750544 1.787947 0.000000 Stoichiometry C6H11O2(1+) Framework group CS[SG(C6H5O2),X(H6)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.770098 -0.392849 0.000000 2 6 0 -2.439835 0.260630 0.000000 3 6 0 -1.256130 -0.402497 0.000000 4 6 0 0.000000 0.277066 0.000000 5 8 0 0.024240 1.585568 0.000000 6 1 0 0.917787 1.974666 0.000000 7 8 0 1.072080 -0.444819 0.000000 8 6 0 2.434203 0.128843 0.000000 9 6 0 3.411343 -1.027214 0.000000 10 1 0 4.428648 -0.623881 0.000000 11 1 0 3.283826 -1.645786 0.891897 12 1 0 3.283826 -1.645786 -0.891897 13 1 0 2.532131 0.743558 -0.902136 14 1 0 2.532131 0.743558 0.902136 15 1 0 -1.196219 -1.485712 0.000000 16 1 0 -2.428560 1.350019 0.000000 17 1 0 -4.344785 -0.058625 -0.875272 18 1 0 -3.711458 -1.483248 0.000000 19 1 0 -4.344785 -0.058625 0.875272 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1867236 0.8265105 0.7393201 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 371.9080103684 Hartrees. NAtoms= 19 NActive= 19 NUniq= 16 SFac= 1.41D+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= 142 RedAO= T EigKep= 2.88D-03 NBF= 104 38 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 104 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/351353/Gau-14475.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000655 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=78691464. 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) = -385.448150346 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000250466 0.000000000 -0.000001155 2 6 0.000573483 0.000000000 0.000520409 3 6 0.000175230 0.000000000 -0.001139647 4 6 0.000781306 0.000000000 0.001201660 5 8 -0.001136352 0.000000000 0.000109072 6 1 0.000350037 0.000000000 0.000585877 7 8 0.000012175 0.000000000 -0.002304494 8 6 0.000045906 0.000000000 0.002524179 9 6 -0.000477967 0.000000000 -0.000750733 10 1 -0.000004941 0.000000000 0.000079977 11 1 0.000088800 -0.000019802 0.000049439 12 1 0.000088800 0.000019802 0.000049439 13 1 -0.000160756 -0.000265803 -0.000219317 14 1 -0.000160756 0.000265803 -0.000219317 15 1 -0.000099415 0.000000000 -0.000308056 16 1 -0.000000434 0.000000000 -0.000015141 17 1 0.000060872 -0.000006373 -0.000087539 18 1 0.000053605 0.000000000 0.000012888 19 1 0.000060872 0.000006373 -0.000087539 ------------------------------------------------------------------- Cartesian Forces: Max 0.002524179 RMS 0.000573382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001482057 RMS 0.000368894 Search for a local minimum. Step number 4 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.46D-04 DEPred=-4.50D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 4.89D-02 DXNew= 8.6151D-01 1.4672D-01 Trust test= 9.91D-01 RLast= 4.89D-02 DXMaxT set to 5.12D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00531 0.00821 0.01026 0.01117 0.01670 Eigenvalues --- 0.02028 0.02169 0.02277 0.02900 0.04117 Eigenvalues --- 0.05488 0.05503 0.05633 0.05940 0.06991 Eigenvalues --- 0.07587 0.11507 0.13536 0.15023 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16056 0.16379 0.21526 0.22009 0.22080 Eigenvalues --- 0.22430 0.25040 0.30001 0.30588 0.32812 Eigenvalues --- 0.33858 0.33865 0.34146 0.34229 0.34237 Eigenvalues --- 0.34269 0.34296 0.34346 0.34783 0.34946 Eigenvalues --- 0.35220 0.36045 0.45549 0.54347 0.57963 Eigenvalues --- 0.74768 RFO step: Lambda=-3.25763618D-05 EMin= 5.31394413D-03 Quartic linear search produced a step of 0.00930. Iteration 1 RMS(Cart)= 0.00278870 RMS(Int)= 0.00000491 Iteration 2 RMS(Cart)= 0.00000639 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 ClnCor: largest displacement from symmetrization is 2.53D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80077 0.00016 0.00001 0.00034 0.00035 2.80112 R2 2.07704 -0.00001 0.00001 -0.00001 0.00000 2.07704 R3 2.06353 0.00004 0.00000 0.00010 0.00010 2.06363 R4 2.07704 -0.00001 0.00001 -0.00001 0.00000 2.07704 R5 2.56397 -0.00060 -0.00002 -0.00089 -0.00091 2.56306 R6 2.05876 -0.00001 0.00000 0.00000 0.00000 2.05875 R7 2.69885 0.00113 0.00008 0.00297 0.00305 2.70190 R8 2.05011 0.00003 0.00002 0.00008 0.00010 2.05021 R9 2.47314 0.00101 0.00014 0.00242 0.00256 2.47570 R10 2.44241 -0.00089 0.00005 -0.00172 -0.00167 2.44074 R11 1.84171 0.00060 0.00022 0.00134 0.00156 1.84326 R12 2.79301 0.00148 0.00012 0.00473 0.00485 2.79786 R13 2.86047 -0.00044 -0.00003 -0.00165 -0.00168 2.85879 R14 2.07122 -0.00021 -0.00002 -0.00060 -0.00061 2.07061 R15 2.07122 -0.00021 -0.00002 -0.00060 -0.00061 2.07061 R16 2.06801 0.00008 0.00001 0.00027 0.00028 2.06829 R17 2.06523 0.00004 0.00000 0.00007 0.00006 2.06530 R18 2.06523 0.00004 0.00000 0.00007 0.00006 2.06530 A1 1.91263 0.00014 0.00001 0.00092 0.00092 1.91356 A2 1.97369 -0.00012 0.00001 -0.00094 -0.00093 1.97276 A3 1.91263 0.00014 0.00001 0.00092 0.00092 1.91356 A4 1.90892 -0.00005 0.00001 -0.00042 -0.00041 1.90851 A5 1.84243 -0.00005 -0.00004 0.00000 -0.00003 1.84240 A6 1.90892 -0.00005 0.00001 -0.00042 -0.00041 1.90851 A7 2.17433 -0.00009 0.00001 -0.00048 -0.00047 2.17385 A8 2.03776 0.00003 0.00002 0.00004 0.00006 2.03782 A9 2.07110 0.00006 -0.00002 0.00044 0.00042 2.07152 A10 2.13504 -0.00012 0.00000 -0.00045 -0.00046 2.13458 A11 2.13670 -0.00027 -0.00008 -0.00182 -0.00190 2.13480 A12 2.01145 0.00039 0.00008 0.00228 0.00236 2.01381 A13 2.08522 0.00072 -0.00016 0.00151 0.00134 2.08657 A14 2.05307 -0.00017 0.00001 -0.00029 -0.00028 2.05279 A15 2.14489 -0.00055 0.00015 -0.00121 -0.00107 2.14382 A16 2.00001 -0.00060 0.00001 -0.00427 -0.00426 1.99575 A17 2.15037 -0.00134 0.00020 -0.00335 -0.00315 2.14722 A18 1.87391 -0.00055 0.00003 -0.00255 -0.00252 1.87139 A19 1.87552 0.00002 -0.00003 -0.00114 -0.00116 1.87435 A20 1.87552 0.00002 -0.00003 -0.00114 -0.00116 1.87435 A21 1.95052 0.00037 -0.00001 0.00244 0.00243 1.95295 A22 1.95052 0.00037 -0.00001 0.00244 0.00243 1.95295 A23 1.93364 -0.00026 0.00005 -0.00044 -0.00040 1.93324 A24 1.89506 -0.00007 0.00003 -0.00051 -0.00048 1.89457 A25 1.93580 0.00012 -0.00002 0.00069 0.00067 1.93647 A26 1.93580 0.00012 -0.00002 0.00069 0.00067 1.93647 A27 1.89344 -0.00005 -0.00001 -0.00050 -0.00051 1.89293 A28 1.89344 -0.00005 -0.00001 -0.00050 -0.00051 1.89293 A29 1.90927 -0.00008 0.00002 0.00008 0.00010 1.90937 D1 -2.13457 0.00005 -0.00002 0.00052 0.00050 -2.13407 D2 1.00702 0.00005 -0.00002 0.00052 0.00050 1.00752 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.13457 -0.00005 0.00002 -0.00052 -0.00050 2.13407 D6 -1.00702 -0.00005 0.00002 -0.00052 -0.00050 -1.00752 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.04085 0.00014 -0.00001 0.00087 0.00086 -1.03999 D21 1.04085 -0.00014 0.00001 -0.00087 -0.00086 1.03999 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.06267 -0.00003 0.00000 -0.00052 -0.00052 -1.06320 D24 1.06267 0.00003 0.00000 0.00052 0.00052 1.06320 D25 1.08910 0.00011 0.00002 0.00157 0.00160 1.09070 D26 -3.11516 0.00008 0.00002 0.00105 0.00108 -3.11409 D27 -0.98982 0.00014 0.00003 0.00210 0.00213 -0.98770 D28 -1.08910 -0.00011 -0.00002 -0.00157 -0.00160 -1.09070 D29 0.98982 -0.00014 -0.00003 -0.00210 -0.00213 0.98770 D30 3.11516 -0.00008 -0.00002 -0.00105 -0.00108 3.11409 Item Value Threshold Converged? Maximum Force 0.001482 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.015614 0.001800 NO RMS Displacement 0.002792 0.001200 NO Predicted change in Energy=-1.631372D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003922 0.000000 0.015462 2 6 0 -0.007384 0.000000 1.497709 3 6 0 1.103784 0.000000 2.275456 4 6 0 1.036754 0.000000 3.703666 5 8 0 -0.131943 0.000000 4.295667 6 1 0 -0.089119 0.000000 5.270139 7 8 0 2.151861 0.000000 4.355375 8 6 0 2.222197 0.000000 5.834265 9 6 0 3.686818 0.000000 6.213037 10 1 0 3.764140 0.000000 7.304796 11 1 0 4.189392 -0.891956 5.830571 12 1 0 4.189392 0.891956 5.830571 13 1 0 1.709030 0.901746 6.186571 14 1 0 1.709030 -0.901746 6.186571 15 1 0 2.104700 0.000000 1.856858 16 1 0 -0.983877 0.000000 1.980774 17 1 0 -0.545994 0.875261 -0.358146 18 1 0 1.012138 0.000000 -0.404088 19 1 0 -0.545994 -0.875261 -0.358146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482290 0.000000 3 C 2.513418 1.356313 0.000000 4 C 3.830090 2.440588 1.429782 0.000000 5 O 4.282361 2.800730 2.368179 1.310083 0.000000 6 H 5.255501 3.773316 3.223530 1.929100 0.975412 7 O 4.842364 3.581702 2.329061 1.291583 2.284584 8 C 6.227295 4.876140 3.730411 2.438181 2.812340 9 C 7.209276 5.990112 4.709205 3.649628 4.273084 10 H 8.202050 6.924352 5.689618 4.517385 4.922836 11 H 7.220058 6.097721 4.791179 3.906205 4.671771 12 H 7.220058 6.097721 4.791179 3.906205 4.671771 13 H 6.465533 5.073918 4.059099 2.725787 2.788878 14 H 6.465533 5.073918 4.059099 2.725787 2.788878 15 H 2.793565 2.142401 1.084922 2.133357 3.309133 16 H 2.199591 1.089445 2.108356 2.655429 2.466682 17 H 1.099124 2.121410 3.228577 4.446290 4.753473 18 H 1.092026 2.157836 2.681111 4.107828 4.837005 19 H 1.099124 2.121410 3.228577 4.446290 4.753473 6 7 8 9 10 6 H 0.000000 7 O 2.420492 0.000000 8 C 2.379164 1.480561 0.000000 9 C 3.891884 2.409772 1.512807 0.000000 10 H 4.357457 3.361328 2.130739 1.094494 0.000000 11 H 4.406282 2.668955 2.159966 1.092907 1.774758 12 H 4.406282 2.668955 2.159966 1.092907 1.774758 13 H 2.210505 2.088665 1.095721 2.173820 2.507399 14 H 2.210505 2.088665 1.095721 2.173820 2.507399 15 H 4.057503 2.498963 3.979142 4.634587 5.695066 16 H 3.408887 3.933393 5.012813 6.302971 7.133644 17 H 5.714229 5.501071 6.839219 7.865318 8.835385 18 H 5.780105 4.894022 6.354627 7.137244 8.185378 19 H 5.714229 5.501071 6.839219 7.865318 8.835385 11 12 13 14 15 11 H 0.000000 12 H 1.783912 0.000000 13 H 3.081606 2.505798 0.000000 14 H 2.505798 3.081606 1.803491 0.000000 15 H 4.575142 4.575142 4.440283 4.440283 0.000000 16 H 6.509933 6.509933 5.074802 5.074802 3.091061 17 H 7.990441 7.792584 6.922366 7.146762 3.563495 18 H 7.054183 7.054183 6.688466 6.688466 2.511089 19 H 7.792584 7.990441 7.146762 6.922366 3.563495 16 17 18 19 16 H 0.000000 17 H 2.535424 0.000000 18 H 3.109926 1.787727 0.000000 19 H 2.535424 1.750523 1.787727 0.000000 Stoichiometry C6H11O2(1+) Framework group CS[SG(C6H5O2),X(H6)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.770038 -0.399947 0.000000 2 6 0 -2.440505 0.255434 0.000000 3 6 0 -1.256628 -0.406399 0.000000 4 6 0 0.000000 0.275629 0.000000 5 8 0 0.024256 1.585487 0.000000 6 1 0 0.920205 1.971108 0.000000 7 8 0 1.072119 -0.444612 0.000000 8 6 0 2.434168 0.135805 0.000000 9 6 0 3.412704 -1.017907 0.000000 10 1 0 4.429263 -0.612290 0.000000 11 1 0 3.287136 -1.636852 0.891956 12 1 0 3.287136 -1.636852 -0.891956 13 1 0 2.527971 0.751160 -0.901746 14 1 0 2.527971 0.751160 0.901746 15 1 0 -1.197804 -1.489725 0.000000 16 1 0 -2.430659 1.344834 0.000000 17 1 0 -4.345766 -0.067489 -0.875261 18 1 0 -3.708893 -1.490260 0.000000 19 1 0 -4.345766 -0.067489 0.875261 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1889785 0.8264870 0.7393308 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 371.8719839332 Hartrees. NAtoms= 19 NActive= 19 NUniq= 16 SFac= 1.41D+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= 142 RedAO= T EigKep= 2.89D-03 NBF= 104 38 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 104 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/351353/Gau-14475.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001046 Ang= -0.12 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=78691464. 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) = -385.448169505 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136523 0.000000000 -0.000052649 2 6 0.000077235 0.000000000 0.000256118 3 6 0.000012293 0.000000000 -0.000051679 4 6 -0.000374472 0.000000000 0.000122977 5 8 0.000131672 0.000000000 0.000039846 6 1 0.000001138 0.000000000 -0.000189719 7 8 0.000238924 0.000000000 -0.000962773 8 6 0.000159483 0.000000000 0.001182718 9 6 -0.000183822 0.000000000 -0.000166319 10 1 0.000052355 0.000000000 0.000030637 11 1 0.000017689 -0.000002034 0.000019516 12 1 0.000017689 0.000002034 0.000019516 13 1 -0.000057524 -0.000024079 -0.000122690 14 1 -0.000057524 0.000024079 -0.000122690 15 1 -0.000019026 0.000000000 0.000038007 16 1 -0.000012796 0.000000000 -0.000002158 17 1 0.000050579 -0.000001048 -0.000007805 18 1 0.000032047 0.000000000 -0.000023048 19 1 0.000050579 0.000001048 -0.000007805 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182718 RMS 0.000222723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000835576 RMS 0.000117568 Search for a local minimum. Step number 5 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.92D-05 DEPred=-1.63D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 8.6151D-01 3.4877D-02 Trust test= 1.17D+00 RLast= 1.16D-02 DXMaxT set to 5.12D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00531 0.00821 0.01026 0.01117 0.01670 Eigenvalues --- 0.02026 0.02168 0.02277 0.02900 0.04117 Eigenvalues --- 0.05188 0.05514 0.05631 0.05941 0.06995 Eigenvalues --- 0.07543 0.10853 0.13527 0.15187 0.15906 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16036 Eigenvalues --- 0.16077 0.16390 0.21271 0.21627 0.22066 Eigenvalues --- 0.22465 0.24273 0.28564 0.30038 0.31535 Eigenvalues --- 0.32838 0.33861 0.33865 0.34195 0.34237 Eigenvalues --- 0.34265 0.34269 0.34297 0.34524 0.34853 Eigenvalues --- 0.35156 0.35958 0.47466 0.56594 0.60198 Eigenvalues --- 0.76663 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.12479509D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20336 -0.20336 Iteration 1 RMS(Cart)= 0.00112185 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 ClnCor: largest displacement from symmetrization is 7.80D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80112 0.00009 0.00007 0.00029 0.00036 2.80148 R2 2.07704 -0.00002 0.00000 -0.00007 -0.00007 2.07697 R3 2.06363 0.00004 0.00002 0.00012 0.00013 2.06377 R4 2.07704 -0.00002 0.00000 -0.00007 -0.00007 2.07697 R5 2.56306 -0.00014 -0.00019 -0.00021 -0.00040 2.56266 R6 2.05875 0.00001 0.00000 0.00003 0.00003 2.05879 R7 2.70190 -0.00015 0.00062 -0.00076 -0.00014 2.70175 R8 2.05021 -0.00003 0.00002 -0.00010 -0.00008 2.05013 R9 2.47570 -0.00019 0.00052 -0.00017 0.00035 2.47605 R10 2.44074 0.00010 -0.00034 0.00037 0.00003 2.44077 R11 1.84326 -0.00019 0.00032 -0.00052 -0.00021 1.84305 R12 2.79786 0.00084 0.00099 0.00230 0.00329 2.80115 R13 2.85879 -0.00012 -0.00034 -0.00034 -0.00068 2.85811 R14 2.07061 -0.00003 -0.00012 -0.00008 -0.00020 2.07041 R15 2.07061 -0.00003 -0.00012 -0.00008 -0.00020 2.07041 R16 2.06829 0.00003 0.00006 0.00011 0.00017 2.06846 R17 2.06530 0.00000 0.00001 0.00000 0.00001 2.06530 R18 2.06530 0.00000 0.00001 0.00000 0.00001 2.06530 A1 1.91356 0.00003 0.00019 0.00016 0.00035 1.91391 A2 1.97276 -0.00001 -0.00019 -0.00010 -0.00029 1.97247 A3 1.91356 0.00003 0.00019 0.00016 0.00035 1.91391 A4 1.90851 -0.00003 -0.00008 -0.00027 -0.00035 1.90816 A5 1.84240 0.00002 -0.00001 0.00033 0.00032 1.84272 A6 1.90851 -0.00003 -0.00008 -0.00027 -0.00035 1.90816 A7 2.17385 -0.00004 -0.00010 -0.00016 -0.00026 2.17359 A8 2.03782 0.00001 0.00001 0.00006 0.00007 2.03789 A9 2.07152 0.00003 0.00008 0.00011 0.00019 2.07171 A10 2.13458 -0.00011 -0.00009 -0.00055 -0.00064 2.13394 A11 2.13480 0.00008 -0.00039 0.00060 0.00021 2.13501 A12 2.01381 0.00003 0.00048 -0.00005 0.00043 2.01424 A13 2.08657 -0.00005 0.00027 -0.00065 -0.00038 2.08619 A14 2.05279 -0.00007 -0.00006 -0.00019 -0.00025 2.05254 A15 2.14382 0.00011 -0.00022 0.00085 0.00063 2.14445 A16 1.99575 -0.00002 -0.00087 0.00021 -0.00065 1.99510 A17 2.14722 -0.00031 -0.00064 -0.00085 -0.00149 2.14573 A18 1.87139 -0.00004 -0.00051 -0.00017 -0.00068 1.87071 A19 1.87435 -0.00007 -0.00024 -0.00110 -0.00134 1.87302 A20 1.87435 -0.00007 -0.00024 -0.00110 -0.00134 1.87302 A21 1.95295 0.00010 0.00049 0.00093 0.00142 1.95436 A22 1.95295 0.00010 0.00049 0.00093 0.00142 1.95436 A23 1.93324 -0.00004 -0.00008 0.00032 0.00023 1.93347 A24 1.89457 0.00006 -0.00010 0.00052 0.00042 1.89499 A25 1.93647 0.00002 0.00014 0.00005 0.00019 1.93666 A26 1.93647 0.00002 0.00014 0.00005 0.00019 1.93666 A27 1.89293 -0.00004 -0.00010 -0.00028 -0.00039 1.89254 A28 1.89293 -0.00004 -0.00010 -0.00028 -0.00039 1.89254 A29 1.90937 -0.00002 0.00002 -0.00007 -0.00005 1.90932 D1 -2.13407 0.00002 0.00010 0.00029 0.00039 -2.13368 D2 1.00752 0.00002 0.00010 0.00029 0.00039 1.00791 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.13407 -0.00002 -0.00010 -0.00029 -0.00039 2.13368 D6 -1.00752 -0.00002 -0.00010 -0.00029 -0.00039 -1.00791 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.03999 0.00006 0.00017 0.00040 0.00058 -1.03941 D21 1.03999 -0.00006 -0.00017 -0.00040 -0.00058 1.03941 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.06320 0.00000 -0.00011 0.00001 -0.00010 -1.06329 D24 1.06320 0.00000 0.00011 -0.00001 0.00010 1.06329 D25 1.09070 0.00005 0.00033 0.00092 0.00125 1.09195 D26 -3.11409 0.00005 0.00022 0.00093 0.00115 -3.11294 D27 -0.98770 0.00005 0.00043 0.00092 0.00135 -0.98635 D28 -1.09070 -0.00005 -0.00033 -0.00092 -0.00125 -1.09195 D29 0.98770 -0.00005 -0.00043 -0.00092 -0.00135 0.98635 D30 3.11409 -0.00005 -0.00022 -0.00093 -0.00115 3.11294 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.002648 0.001800 NO RMS Displacement 0.001122 0.001200 YES Predicted change in Energy=-2.385185D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003058 0.000000 0.015820 2 6 0 -0.007275 0.000000 1.498266 3 6 0 1.104433 0.000000 2.274873 4 6 0 1.037799 0.000000 3.703025 5 8 0 -0.131126 0.000000 4.294989 6 1 0 -0.087773 0.000000 5.269327 7 8 0 2.153262 0.000000 4.354155 8 6 0 2.222250 0.000000 5.834851 9 6 0 3.686415 0.000000 6.213950 10 1 0 3.763893 0.000000 7.305787 11 1 0 4.189254 -0.891945 5.831793 12 1 0 4.189254 0.891945 5.831793 13 1 0 1.707987 0.901730 6.185265 14 1 0 1.707987 -0.901730 6.185265 15 1 0 2.105012 0.000000 1.855582 16 1 0 -0.983432 0.000000 1.982048 17 1 0 -0.546667 0.875338 -0.357775 18 1 0 1.011184 0.000000 -0.404131 19 1 0 -0.546667 -0.875338 -0.357775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482481 0.000000 3 C 2.513234 1.356102 0.000000 4 C 3.829643 2.439907 1.429705 0.000000 5 O 4.281272 2.799464 2.368010 1.310269 0.000000 6 H 5.254292 3.771921 3.223059 1.928786 0.975303 7 O 4.841955 3.581065 2.328832 1.291599 2.285154 8 C 6.227835 4.876142 3.731348 2.438772 2.812393 9 C 7.209988 5.990077 4.709879 3.649645 4.272707 10 H 8.202896 6.924523 5.690591 4.517907 4.923015 11 H 7.221172 6.098022 4.792010 3.906262 4.671510 12 H 7.221172 6.098022 4.792010 3.906262 4.671510 13 H 6.463896 5.071805 4.058148 2.724663 2.787221 14 H 6.463896 5.071805 4.058148 2.724663 2.787221 15 H 2.793373 2.142296 1.084880 2.133539 3.309232 16 H 2.199822 1.089462 2.108299 2.654645 2.464979 17 H 1.099085 2.121803 3.228496 4.445992 4.752589 18 H 1.092098 2.157863 2.680626 4.107242 4.835969 19 H 1.099085 2.121803 3.228496 4.445992 4.752589 6 7 8 9 10 6 H 0.000000 7 O 2.420698 0.000000 8 C 2.378239 1.482302 0.000000 9 C 3.890605 2.410268 1.512447 0.000000 10 H 4.356891 3.362479 2.130802 1.094583 0.000000 11 H 4.405098 2.669127 2.159787 1.092912 1.774586 12 H 4.405098 2.669127 2.159787 1.092912 1.774586 13 H 2.208351 2.089103 1.095616 2.174423 2.509071 14 H 2.208351 2.089103 1.095616 2.174423 2.509071 15 H 4.057335 2.499039 3.980996 4.636400 5.697071 16 H 3.407112 3.932651 5.012035 6.302100 7.132973 17 H 5.713238 5.500738 6.839718 7.865924 8.836138 18 H 5.778913 4.893427 6.355437 7.138337 8.186589 19 H 5.713238 5.500738 6.839718 7.865924 8.836138 11 12 13 14 15 11 H 0.000000 12 H 1.783890 0.000000 13 H 3.082028 2.506337 0.000000 14 H 2.506337 3.082028 1.803460 0.000000 15 H 4.577104 4.577104 4.440372 4.440372 0.000000 16 H 6.509438 6.509438 5.071873 5.071873 3.091033 17 H 7.991432 7.793585 6.920660 7.145125 3.563225 18 H 7.055667 7.055667 6.687211 6.687211 2.510530 19 H 7.793585 7.991432 7.145125 6.920660 3.563225 16 17 18 19 16 H 0.000000 17 H 2.536090 0.000000 18 H 3.110039 1.787530 0.000000 19 H 2.536090 1.750676 1.787530 0.000000 Stoichiometry C6H11O2(1+) Framework group CS[SG(C6H5O2),X(H6)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.770325 -0.396706 0.000000 2 6 0 -2.439844 0.257182 0.000000 3 6 0 -1.257109 -0.406257 0.000000 4 6 0 0.000000 0.274724 0.000000 5 8 0 0.024815 1.584758 0.000000 6 1 0 0.921078 1.969371 0.000000 7 8 0 1.071372 -0.446657 0.000000 8 6 0 2.434768 0.135041 0.000000 9 6 0 3.412790 -1.018635 0.000000 10 1 0 4.429701 -0.613663 0.000000 11 1 0 3.287288 -1.637619 0.891945 12 1 0 3.287288 -1.637619 -0.891945 13 1 0 2.526717 0.750510 -0.901730 14 1 0 2.526717 0.750510 0.901730 15 1 0 -1.199627 -1.489613 0.000000 16 1 0 -2.428631 1.346587 0.000000 17 1 0 -4.345782 -0.064111 -0.875338 18 1 0 -3.710156 -1.487145 0.000000 19 1 0 -4.345782 -0.064111 0.875338 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1939185 0.8264124 0.7393419 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 371.8611046465 Hartrees. NAtoms= 19 NActive= 19 NUniq= 16 SFac= 1.41D+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= 142 RedAO= T EigKep= 2.89D-03 NBF= 104 38 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 104 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/351353/Gau-14475.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000275 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=78691464. 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) = -385.448172330 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025587 0.000000000 -0.000021713 2 6 -0.000079362 0.000000000 -0.000051644 3 6 0.000033859 0.000000000 0.000018093 4 6 -0.000314242 0.000000000 0.000042270 5 8 0.000365490 0.000000000 0.000006693 6 1 -0.000061002 0.000000000 -0.000094105 7 8 0.000031785 0.000000000 -0.000282997 8 6 0.000038540 0.000000000 0.000394083 9 6 -0.000052335 0.000000000 -0.000015092 10 1 0.000003195 0.000000000 -0.000006122 11 1 -0.000005989 -0.000002156 0.000000408 12 1 -0.000005989 0.000002156 0.000000408 13 1 0.000015677 0.000024124 -0.000022030 14 1 0.000015677 -0.000024124 -0.000022030 15 1 0.000005832 0.000000000 0.000041016 16 1 0.000006761 0.000000000 -0.000012739 17 1 0.000012185 0.000002464 0.000013406 18 1 0.000003318 0.000000000 -0.000001311 19 1 0.000012185 -0.000002464 0.000013406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394083 RMS 0.000094081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327934 RMS 0.000057173 Search for a local minimum. Step number 6 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.83D-06 DEPred=-2.39D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 6.00D-03 DXNew= 8.6151D-01 1.7999D-02 Trust test= 1.18D+00 RLast= 6.00D-03 DXMaxT set to 5.12D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00531 0.00821 0.01026 0.01117 0.01670 Eigenvalues --- 0.02026 0.02169 0.02277 0.02900 0.04117 Eigenvalues --- 0.04836 0.05517 0.05625 0.05938 0.06997 Eigenvalues --- 0.07490 0.11167 0.13524 0.15523 0.15916 Eigenvalues --- 0.16000 0.16000 0.16000 0.16034 0.16040 Eigenvalues --- 0.16196 0.16418 0.20078 0.21746 0.22075 Eigenvalues --- 0.22451 0.22895 0.26727 0.30158 0.31233 Eigenvalues --- 0.32848 0.33862 0.33865 0.34197 0.34237 Eigenvalues --- 0.34262 0.34269 0.34297 0.34566 0.34858 Eigenvalues --- 0.35175 0.36542 0.47600 0.55542 0.61093 Eigenvalues --- 0.76324 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.23395715D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28231 -0.30737 0.02506 Iteration 1 RMS(Cart)= 0.00026291 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 2.57D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80148 0.00000 0.00009 -0.00004 0.00005 2.80154 R2 2.07697 -0.00001 -0.00002 -0.00002 -0.00004 2.07693 R3 2.06377 0.00000 0.00004 0.00000 0.00003 2.06380 R4 2.07697 -0.00001 -0.00002 -0.00002 -0.00004 2.07693 R5 2.56266 0.00009 -0.00009 0.00019 0.00010 2.56276 R6 2.05879 -0.00001 0.00001 -0.00005 -0.00004 2.05875 R7 2.70175 0.00000 -0.00012 0.00028 0.00016 2.70191 R8 2.05013 -0.00001 -0.00003 -0.00002 -0.00004 2.05009 R9 2.47605 -0.00031 0.00004 -0.00043 -0.00040 2.47565 R10 2.44077 0.00006 0.00005 0.00012 0.00017 2.44094 R11 1.84305 -0.00010 -0.00010 -0.00007 -0.00017 1.84289 R12 2.80115 0.00033 0.00081 0.00075 0.00156 2.80270 R13 2.85811 -0.00006 -0.00015 -0.00024 -0.00039 2.85772 R14 2.07041 0.00001 -0.00004 0.00001 -0.00003 2.07039 R15 2.07041 0.00001 -0.00004 0.00001 -0.00003 2.07039 R16 2.06846 -0.00001 0.00004 -0.00003 0.00001 2.06847 R17 2.06530 0.00000 0.00000 0.00000 0.00000 2.06531 R18 2.06530 0.00000 0.00000 0.00000 0.00000 2.06531 A1 1.91391 -0.00001 0.00008 -0.00008 -0.00001 1.91390 A2 1.97247 0.00000 -0.00006 -0.00002 -0.00008 1.97240 A3 1.91391 -0.00001 0.00008 -0.00008 -0.00001 1.91390 A4 1.90816 0.00000 -0.00009 0.00002 -0.00007 1.90809 A5 1.84272 0.00002 0.00009 0.00015 0.00024 1.84296 A6 1.90816 0.00000 -0.00009 0.00002 -0.00007 1.90809 A7 2.17359 0.00000 -0.00006 0.00004 -0.00002 2.17357 A8 2.03789 -0.00001 0.00002 -0.00008 -0.00006 2.03783 A9 2.07171 0.00001 0.00004 0.00003 0.00008 2.07178 A10 2.13394 0.00004 -0.00017 0.00029 0.00012 2.13406 A11 2.13501 0.00002 0.00011 0.00005 0.00015 2.13516 A12 2.01424 -0.00006 0.00006 -0.00034 -0.00028 2.01396 A13 2.08619 0.00002 -0.00014 0.00032 0.00018 2.08637 A14 2.05254 0.00001 -0.00006 -0.00001 -0.00008 2.05247 A15 2.14445 -0.00003 0.00020 -0.00030 -0.00010 2.14435 A16 1.99510 0.00010 -0.00008 0.00073 0.00065 1.99575 A17 2.14573 0.00000 -0.00034 -0.00002 -0.00036 2.14536 A18 1.87071 -0.00001 -0.00013 -0.00021 -0.00034 1.87037 A19 1.87302 0.00000 -0.00035 0.00001 -0.00034 1.87268 A20 1.87302 0.00000 -0.00035 0.00001 -0.00034 1.87268 A21 1.95436 0.00000 0.00034 -0.00009 0.00025 1.95462 A22 1.95436 0.00000 0.00034 -0.00009 0.00025 1.95462 A23 1.93347 0.00002 0.00007 0.00035 0.00043 1.93390 A24 1.89499 0.00001 0.00013 -0.00001 0.00012 1.89511 A25 1.93666 -0.00001 0.00004 -0.00005 -0.00001 1.93665 A26 1.93666 -0.00001 0.00004 -0.00005 -0.00001 1.93665 A27 1.89254 0.00000 -0.00010 0.00003 -0.00006 1.89248 A28 1.89254 0.00000 -0.00010 0.00003 -0.00006 1.89248 A29 1.90932 0.00001 -0.00002 0.00005 0.00003 1.90936 D1 -2.13368 0.00000 0.00010 0.00004 0.00014 -2.13354 D2 1.00791 0.00000 0.00010 0.00004 0.00014 1.00806 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.13368 0.00000 -0.00010 -0.00004 -0.00014 2.13354 D6 -1.00791 0.00000 -0.00010 -0.00004 -0.00014 -1.00806 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.03941 -0.00001 0.00014 -0.00021 -0.00007 -1.03949 D21 1.03941 0.00001 -0.00014 0.00021 0.00007 1.03949 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.06329 0.00000 -0.00001 0.00000 -0.00001 -1.06331 D24 1.06329 0.00000 0.00001 0.00000 0.00001 1.06331 D25 1.09195 0.00001 0.00031 0.00017 0.00048 1.09243 D26 -3.11294 0.00001 0.00030 0.00017 0.00047 -3.11247 D27 -0.98635 0.00001 0.00033 0.00017 0.00049 -0.98585 D28 -1.09195 -0.00001 -0.00031 -0.00017 -0.00048 -1.09243 D29 0.98635 -0.00001 -0.00033 -0.00017 -0.00049 0.98585 D30 3.11294 -0.00001 -0.00030 -0.00017 -0.00047 3.11247 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.001058 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-4.155964D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4825 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0991 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0921 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0991 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3561 -DE/DX = 0.0001 ! ! R6 R(2,16) 1.0895 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4297 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0849 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3103 -DE/DX = -0.0003 ! ! R10 R(4,7) 1.2916 -DE/DX = 0.0001 ! ! R11 R(5,6) 0.9753 -DE/DX = -0.0001 ! ! R12 R(7,8) 1.4823 -DE/DX = 0.0003 ! ! R13 R(8,9) 1.5124 -DE/DX = -0.0001 ! ! R14 R(8,13) 1.0956 -DE/DX = 0.0 ! ! R15 R(8,14) 1.0956 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0946 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0929 -DE/DX = 0.0 ! ! R18 R(9,12) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,17) 109.6589 -DE/DX = 0.0 ! ! A2 A(2,1,18) 113.0143 -DE/DX = 0.0 ! ! A3 A(2,1,19) 109.6589 -DE/DX = 0.0 ! ! A4 A(17,1,18) 109.3294 -DE/DX = 0.0 ! ! A5 A(17,1,19) 105.58 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.3294 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.5377 -DE/DX = 0.0 ! ! A8 A(1,2,16) 116.7623 -DE/DX = 0.0 ! ! A9 A(3,2,16) 118.7 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.2657 -DE/DX = 0.0 ! ! A11 A(2,3,15) 122.3269 -DE/DX = 0.0 ! ! A12 A(4,3,15) 115.4074 -DE/DX = -0.0001 ! ! A13 A(3,4,5) 119.5298 -DE/DX = 0.0 ! ! A14 A(3,4,7) 117.6021 -DE/DX = 0.0 ! ! A15 A(5,4,7) 122.8681 -DE/DX = 0.0 ! ! A16 A(4,5,6) 114.3108 -DE/DX = 0.0001 ! ! A17 A(4,7,8) 122.941 -DE/DX = 0.0 ! ! A18 A(7,8,9) 107.1837 -DE/DX = 0.0 ! ! A19 A(7,8,13) 107.316 -DE/DX = 0.0 ! ! A20 A(7,8,14) 107.316 -DE/DX = 0.0 ! ! A21 A(9,8,13) 111.9768 -DE/DX = 0.0 ! ! A22 A(9,8,14) 111.9768 -DE/DX = 0.0 ! ! A23 A(13,8,14) 110.7796 -DE/DX = 0.0 ! ! A24 A(8,9,10) 108.5751 -DE/DX = 0.0 ! ! A25 A(8,9,11) 110.9626 -DE/DX = 0.0 ! ! A26 A(8,9,12) 110.9626 -DE/DX = 0.0 ! ! A27 A(10,9,11) 108.4348 -DE/DX = 0.0 ! ! A28 A(10,9,12) 108.4348 -DE/DX = 0.0 ! ! A29 A(11,9,12) 109.396 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -122.2509 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) 57.7491 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(18,1,2,16) 180.0 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 122.2509 -DE/DX = 0.0 ! ! D6 D(19,1,2,16) -57.7491 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) 0.0 -DE/DX = 0.0 ! ! D9 D(16,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(16,2,3,15) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,7) 180.0 -DE/DX = 0.0 ! ! D13 D(15,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(15,3,4,7) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D16 D(7,4,5,6) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,7,8) 180.0 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 0.0 -DE/DX = 0.0 ! ! D19 D(4,7,8,9) 180.0 -DE/DX = 0.0 ! ! D20 D(4,7,8,13) -59.5541 -DE/DX = 0.0 ! ! D21 D(4,7,8,14) 59.5541 -DE/DX = 0.0 ! ! D22 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D23 D(7,8,9,11) -60.9223 -DE/DX = 0.0 ! ! D24 D(7,8,9,12) 60.9223 -DE/DX = 0.0 ! ! D25 D(13,8,9,10) 62.5641 -DE/DX = 0.0 ! ! D26 D(13,8,9,11) -178.3582 -DE/DX = 0.0 ! ! D27 D(13,8,9,12) -56.5136 -DE/DX = 0.0 ! ! D28 D(14,8,9,10) -62.5641 -DE/DX = 0.0 ! ! D29 D(14,8,9,11) 56.5136 -DE/DX = 0.0 ! ! D30 D(14,8,9,12) 178.3582 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003058 0.000000 0.015820 2 6 0 -0.007275 0.000000 1.498266 3 6 0 1.104433 0.000000 2.274873 4 6 0 1.037799 0.000000 3.703025 5 8 0 -0.131126 0.000000 4.294989 6 1 0 -0.087773 0.000000 5.269327 7 8 0 2.153262 0.000000 4.354155 8 6 0 2.222250 0.000000 5.834851 9 6 0 3.686415 0.000000 6.213950 10 1 0 3.763893 0.000000 7.305787 11 1 0 4.189254 -0.891945 5.831793 12 1 0 4.189254 0.891945 5.831793 13 1 0 1.707987 0.901730 6.185265 14 1 0 1.707987 -0.901730 6.185265 15 1 0 2.105012 0.000000 1.855582 16 1 0 -0.983432 0.000000 1.982048 17 1 0 -0.546667 0.875338 -0.357775 18 1 0 1.011184 0.000000 -0.404131 19 1 0 -0.546667 -0.875338 -0.357775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482481 0.000000 3 C 2.513234 1.356102 0.000000 4 C 3.829643 2.439907 1.429705 0.000000 5 O 4.281272 2.799464 2.368010 1.310269 0.000000 6 H 5.254292 3.771921 3.223059 1.928786 0.975303 7 O 4.841955 3.581065 2.328832 1.291599 2.285154 8 C 6.227835 4.876142 3.731348 2.438772 2.812393 9 C 7.209988 5.990077 4.709879 3.649645 4.272707 10 H 8.202896 6.924523 5.690591 4.517907 4.923015 11 H 7.221172 6.098022 4.792010 3.906262 4.671510 12 H 7.221172 6.098022 4.792010 3.906262 4.671510 13 H 6.463896 5.071805 4.058148 2.724663 2.787221 14 H 6.463896 5.071805 4.058148 2.724663 2.787221 15 H 2.793373 2.142296 1.084880 2.133539 3.309232 16 H 2.199822 1.089462 2.108299 2.654645 2.464979 17 H 1.099085 2.121803 3.228496 4.445992 4.752589 18 H 1.092098 2.157863 2.680626 4.107242 4.835969 19 H 1.099085 2.121803 3.228496 4.445992 4.752589 6 7 8 9 10 6 H 0.000000 7 O 2.420698 0.000000 8 C 2.378239 1.482302 0.000000 9 C 3.890605 2.410268 1.512447 0.000000 10 H 4.356891 3.362479 2.130802 1.094583 0.000000 11 H 4.405098 2.669127 2.159787 1.092912 1.774586 12 H 4.405098 2.669127 2.159787 1.092912 1.774586 13 H 2.208351 2.089103 1.095616 2.174423 2.509071 14 H 2.208351 2.089103 1.095616 2.174423 2.509071 15 H 4.057335 2.499039 3.980996 4.636400 5.697071 16 H 3.407112 3.932651 5.012035 6.302100 7.132973 17 H 5.713238 5.500738 6.839718 7.865924 8.836138 18 H 5.778913 4.893427 6.355437 7.138337 8.186589 19 H 5.713238 5.500738 6.839718 7.865924 8.836138 11 12 13 14 15 11 H 0.000000 12 H 1.783890 0.000000 13 H 3.082028 2.506337 0.000000 14 H 2.506337 3.082028 1.803460 0.000000 15 H 4.577104 4.577104 4.440372 4.440372 0.000000 16 H 6.509438 6.509438 5.071873 5.071873 3.091033 17 H 7.991432 7.793585 6.920660 7.145125 3.563225 18 H 7.055667 7.055667 6.687211 6.687211 2.510530 19 H 7.793585 7.991432 7.145125 6.920660 3.563225 16 17 18 19 16 H 0.000000 17 H 2.536090 0.000000 18 H 3.110039 1.787530 0.000000 19 H 2.536090 1.750676 1.787530 0.000000 Stoichiometry C6H11O2(1+) Framework group CS[SG(C6H5O2),X(H6)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.770325 -0.396706 0.000000 2 6 0 -2.439844 0.257182 0.000000 3 6 0 -1.257109 -0.406257 0.000000 4 6 0 0.000000 0.274724 0.000000 5 8 0 0.024815 1.584758 0.000000 6 1 0 0.921078 1.969371 0.000000 7 8 0 1.071372 -0.446657 0.000000 8 6 0 2.434768 0.135041 0.000000 9 6 0 3.412790 -1.018635 0.000000 10 1 0 4.429701 -0.613663 0.000000 11 1 0 3.287288 -1.637619 0.891945 12 1 0 3.287288 -1.637619 -0.891945 13 1 0 2.526717 0.750510 -0.901730 14 1 0 2.526717 0.750510 0.901730 15 1 0 -1.199627 -1.489613 0.000000 16 1 0 -2.428631 1.346587 0.000000 17 1 0 -4.345782 -0.064111 -0.875338 18 1 0 -3.710156 -1.487145 0.000000 19 1 0 -4.345782 -0.064111 0.875338 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1939185 0.8264124 0.7393419 ********************************************************************** 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') (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") 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Alpha occ. eigenvalues -- -19.42153 -19.41338 -10.55239 -10.43653 -10.40160 Alpha occ. eigenvalues -- -10.37720 -10.33684 -10.33439 -1.34637 -1.26782 Alpha occ. eigenvalues -- -1.00668 -0.96037 -0.90163 -0.83229 -0.82125 Alpha occ. eigenvalues -- -0.76804 -0.74419 -0.69518 -0.69385 -0.62937 Alpha occ. eigenvalues -- -0.62756 -0.60521 -0.58427 -0.56779 -0.55168 Alpha occ. eigenvalues -- -0.55012 -0.54524 -0.53399 -0.52700 -0.51638 Alpha occ. eigenvalues -- -0.44955 Alpha virt. eigenvalues -- -0.25220 -0.12699 -0.11047 -0.08102 -0.05070 Alpha virt. eigenvalues -- -0.02774 -0.02124 -0.01545 0.01300 0.02323 Alpha virt. eigenvalues -- 0.02915 0.03192 0.03454 0.04633 0.04716 Alpha virt. eigenvalues -- 0.07229 0.10741 0.13847 0.18063 0.23351 Alpha virt. eigenvalues -- 0.31038 0.33009 0.35738 0.37647 0.37832 Alpha virt. eigenvalues -- 0.39256 0.39532 0.39871 0.42234 0.43521 Alpha virt. eigenvalues -- 0.46886 0.47793 0.49252 0.51923 0.56086 Alpha virt. eigenvalues -- 0.56541 0.60145 0.61943 0.66792 0.67512 Alpha virt. eigenvalues -- 0.68273 0.71208 0.72088 0.73580 0.74824 Alpha virt. eigenvalues -- 0.74968 0.76162 0.76606 0.78079 0.80819 Alpha virt. eigenvalues -- 0.82358 0.85800 0.88300 0.90392 0.96273 Alpha virt. eigenvalues -- 1.00563 1.05880 1.10088 1.14664 1.16620 Alpha virt. eigenvalues -- 1.18922 1.22239 1.26165 1.26529 1.30070 Alpha virt. eigenvalues -- 1.39104 1.41022 1.49454 1.50936 1.52080 Alpha virt. eigenvalues -- 1.58511 1.62692 1.68938 1.70837 1.72886 Alpha virt. eigenvalues -- 1.74174 1.75442 1.78609 1.79712 1.85185 Alpha virt. eigenvalues -- 1.87916 1.92611 1.95421 1.96893 2.03331 Alpha virt. eigenvalues -- 2.07082 2.10123 2.13231 2.16353 2.16735 Alpha virt. eigenvalues -- 2.18279 2.19277 2.31773 2.34765 2.41347 Alpha virt. eigenvalues -- 2.43188 2.44975 2.55246 2.58296 2.61430 Alpha virt. eigenvalues -- 2.72482 2.93601 2.98465 3.73701 3.91979 Alpha virt. eigenvalues -- 3.99284 4.02171 4.11375 4.17590 4.24826 Alpha virt. eigenvalues -- 4.33065 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106620 0.365074 -0.024244 0.003759 0.000215 0.000002 2 C 0.365074 4.856792 0.568314 -0.022204 -0.001074 -0.000130 3 C -0.024244 0.568314 4.990214 0.456517 -0.078576 0.005331 4 C 0.003759 -0.022204 0.456517 4.273811 0.358682 -0.019327 5 O 0.000215 -0.001074 -0.078576 0.358682 8.064223 0.241039 6 H 0.000002 -0.000130 0.005331 -0.019327 0.241039 0.286885 7 O -0.000055 0.003093 -0.057152 0.340754 -0.061798 -0.006601 8 C 0.000001 -0.000133 0.003714 -0.013306 -0.003357 0.015190 9 C 0.000000 0.000000 -0.000165 0.002908 0.000462 -0.000195 10 H 0.000000 0.000000 0.000003 -0.000054 0.000003 0.000017 11 H 0.000000 0.000000 -0.000013 0.000050 -0.000004 0.000018 12 H 0.000000 0.000000 -0.000013 0.000050 -0.000004 0.000018 13 H 0.000000 0.000017 -0.000132 -0.003909 0.001680 0.002400 14 H 0.000000 0.000017 -0.000132 -0.003909 0.001680 0.002400 15 H -0.005000 -0.032637 0.368606 -0.035540 0.002415 -0.000138 16 H -0.037875 0.369976 -0.046675 -0.009351 0.005678 -0.000177 17 H 0.364057 -0.024028 -0.000566 -0.000177 0.000003 0.000000 18 H 0.382723 -0.038301 -0.004079 0.000252 -0.000002 0.000000 19 H 0.364057 -0.024028 -0.000566 -0.000177 0.000003 0.000000 7 8 9 10 11 12 1 C -0.000055 0.000001 0.000000 0.000000 0.000000 0.000000 2 C 0.003093 -0.000133 0.000000 0.000000 0.000000 0.000000 3 C -0.057152 0.003714 -0.000165 0.000003 -0.000013 -0.000013 4 C 0.340754 -0.013306 0.002908 -0.000054 0.000050 0.000050 5 O -0.061798 -0.003357 0.000462 0.000003 -0.000004 -0.000004 6 H -0.006601 0.015190 -0.000195 0.000017 0.000018 0.000018 7 O 8.127214 0.149459 -0.038846 0.002487 -0.000237 -0.000237 8 C 0.149459 4.965366 0.374122 -0.027413 -0.032031 -0.032031 9 C -0.038846 0.374122 5.055994 0.369999 0.382029 0.382029 10 H 0.002487 -0.027413 0.369999 0.492595 -0.021330 -0.021330 11 H -0.000237 -0.032031 0.382029 -0.021330 0.492123 -0.024359 12 H -0.000237 -0.032031 0.382029 -0.021330 -0.024359 0.492123 13 H -0.030827 0.367581 -0.029672 -0.000750 0.004150 -0.005162 14 H -0.030827 0.367581 -0.029672 -0.000750 -0.005162 0.004150 15 H -0.000081 -0.000041 -0.000009 0.000000 0.000006 0.000006 16 H 0.000114 0.000005 0.000000 0.000000 0.000000 0.000000 17 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.005000 -0.037875 0.364057 0.382723 2 C 0.000017 0.000017 -0.032637 0.369976 -0.024028 -0.038301 3 C -0.000132 -0.000132 0.368606 -0.046675 -0.000566 -0.004079 4 C -0.003909 -0.003909 -0.035540 -0.009351 -0.000177 0.000252 5 O 0.001680 0.001680 0.002415 0.005678 0.000003 -0.000002 6 H 0.002400 0.002400 -0.000138 -0.000177 0.000000 0.000000 7 O -0.030827 -0.030827 -0.000081 0.000114 0.000001 -0.000001 8 C 0.367581 0.367581 -0.000041 0.000005 0.000000 0.000000 9 C -0.029672 -0.029672 -0.000009 0.000000 0.000000 0.000000 10 H -0.000750 -0.000750 0.000000 0.000000 0.000000 0.000000 11 H 0.004150 -0.005162 0.000006 0.000000 0.000000 0.000000 12 H -0.005162 0.004150 0.000006 0.000000 0.000000 0.000000 13 H 0.532077 -0.042897 0.000012 0.000000 0.000000 0.000000 14 H -0.042897 0.532077 0.000012 0.000000 0.000000 0.000000 15 H 0.000012 0.000012 0.477965 0.003997 0.000073 0.003895 16 H 0.000000 0.000000 0.003997 0.498073 -0.001182 0.003557 17 H 0.000000 0.000000 0.000073 -0.001182 0.483370 -0.021831 18 H 0.000000 0.000000 0.003895 0.003557 -0.021831 0.493052 19 H 0.000000 0.000000 0.000073 -0.001182 -0.022994 -0.021831 19 1 C 0.364057 2 C -0.024028 3 C -0.000566 4 C -0.000177 5 O 0.000003 6 H 0.000000 7 O 0.000001 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000073 16 H -0.001182 17 H -0.022994 18 H -0.021831 19 H 0.483370 Mulliken charges: 1 1 C -0.519335 2 C -0.020746 3 C -0.180387 4 C 0.671169 5 O -0.531268 6 H 0.473269 7 O -0.396461 8 C -0.134708 9 C -0.468983 10 H 0.206523 11 H 0.204761 12 H 0.204761 13 H 0.205433 14 H 0.205433 15 H 0.216386 16 H 0.215043 17 H 0.223273 18 H 0.202565 19 H 0.223273 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.129777 2 C 0.194297 3 C 0.035998 4 C 0.671169 5 O -0.057999 7 O -0.396461 8 C 0.276158 9 C 0.147061 Electronic spatial extent (au): = 1540.4431 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7036 Y= 1.7268 Z= 0.0000 Tot= 1.8646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9768 YY= -39.6911 ZZ= -46.1940 XY= 2.6993 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 21.9772 YY= -7.7372 ZZ= -14.2400 XY= 2.6993 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.4015 YYY= 10.9284 ZZZ= 0.0000 XYY= 8.1393 XXY= -1.3263 XXZ= 0.0000 XZZ= 3.6453 YZZ= 2.1556 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1230.7083 YYYY= -203.4653 ZZZZ= -60.6726 XXXY= 22.7436 XXXZ= 0.0000 YYYX= 55.8922 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -289.7014 XXZZ= -278.3562 YYZZ= -48.1012 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 10.4728 N-N= 3.718611046465D+02 E-N=-1.629314318907D+03 KE= 3.818092400552D+02 Symmetry A' KE= 3.647675975899D+02 Symmetry A" KE= 1.704164246534D+01 B after Tr= -0.016754 0.000000 0.013048 Rot= 0.999998 0.000000 -0.001959 0.000000 Ang= -0.22 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 O,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 O,4,B6,3,A5,2,D4,0 C,7,B7,4,A6,3,D5,0 C,8,B8,7,A7,4,D6,0 H,9,B9,8,A8,7,D7,0 H,9,B10,8,A9,7,D8,0 H,9,B11,8,A10,7,D9,0 H,8,B12,7,A11,4,D10,0 H,8,B13,7,A12,4,D11,0 H,3,B14,2,A13,1,D12,0 H,2,B15,1,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.48248134 B2=1.35610244 B3=1.42970547 B4=1.31026914 B5=0.97530264 B6=1.29159922 B7=1.48230245 B8=1.51244661 B9=1.09458256 B10=1.09291215 B11=1.09291215 B12=1.09561563 B13=1.09561563 B14=1.08488003 B15=1.08946218 B16=1.09908505 B17=1.09209757 B18=1.09908505 A1=124.53767349 A2=122.26572359 A3=119.5297762 A4=114.3107943 A5=117.60210117 A6=122.94099223 A7=107.18369091 A8=108.57512789 A9=110.96257429 A10=110.96257429 A11=107.31596139 A12=107.31596139 A13=122.32691978 A14=116.76234248 A15=109.65893582 A16=113.01433033 A17=109.65893582 D1=180. D2=0. D3=180. D4=180. D5=180. D6=180. D7=180. D8=-60.92229545 D9=60.92229545 D10=-59.55406937 D11=59.55406937 D12=0. D13=180. D14=-122.25085835 D15=0. D16=122.25085835 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C6H11O2(1+)\BESSELMAN\24-Mar -2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H11O2(+1) pro tonated ethyl 2-butenoate\\1,1\C,0.0170898738,0.,0.0107569492\C,0.0067 563996,0.,1.4932022791\C,1.1184643919,0.,2.2698097484\C,1.0518307324,0 .,3.6979615962\O,-0.1170936488,0.,4.2899252852\H,-0.0737411404,0.,5.26 42639354\O,2.167293844,0.,4.3490918405\C,2.236281617,0.,5.8297880438\C ,3.7004465845,0.,6.2088865625\H,3.7779251758,0.,7.3007235701\H,4.20328 54816,-0.8919449191,5.8267291601\H,4.2032854816,0.8919449191,5.8267291 601\H,1.7220188192,0.9017302473,6.1802019945\H,1.7220188192,-0.9017302 473,6.1802019945\H,2.1190440721,0.,1.8505187099\H,-0.9694005996,0.,1.9 769846268\H,-0.5326349688,0.8753381797,-0.3628385721\H,1.0252159405,0. ,-0.409194154\H,-0.5326349688,-0.8753381797,-0.3628385721\\Version=EM6 4L-G09RevD.01\State=1-A'\HF=-385.4481723\RMSD=5.038e-09\RMSF=9.408e-05 \Dipole=-0.4914194,0.,0.5446921\Quadrupole=-3.1473064,-10.5870999,13.7 344063,0.,7.4021899,0.\PG=CS [SG(C6H5O2),X(H6)]\\@ SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 5 minutes 19.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 24 10:00:08 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/351353/Gau-14475.chk" ---------------------------------------- C6H11O2(+1) protonated ethyl 2-butenoate ---------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0030580034,0.,0.0158203146 C,0,-0.0072754708,0.,1.4982656444 C,0,1.1044325215,0.,2.2748731138 C,0,1.037798862,0.,3.7030249616 O,0,-0.1311255192,0.,4.2949886506 H,0,-0.0877730108,0.,5.2693273008 O,0,2.1532619736,0.,4.3541552059 C,0,2.2222497466,0.,5.8348514091 C,0,3.6864147141,0.,6.2139499279 H,0,3.7638933054,0.,7.3057869355 H,0,4.1892536112,-0.8919449191,5.8317925255 H,0,4.1892536112,0.8919449191,5.8317925255 H,0,1.7079869488,0.9017302473,6.1852653599 H,0,1.7079869488,-0.9017302473,6.1852653599 H,0,2.1050122017,0.,1.8555820753 H,0,-0.9834324701,0.,1.9820479921 H,0,-0.5466668392,0.8753381797,-0.3577752067 H,0,1.0111840701,0.,-0.4041307886 H,0,-0.5466668392,-0.8753381797,-0.3577752067 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4825 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0991 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0921 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0991 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3561 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0895 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4297 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0849 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3103 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.2916 calculate D2E/DX2 analytically ! ! R11 R(5,6) 0.9753 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4823 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.5124 calculate D2E/DX2 analytically ! ! R14 R(8,13) 1.0956 calculate D2E/DX2 analytically ! ! R15 R(8,14) 1.0956 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0946 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.0929 calculate D2E/DX2 analytically ! ! R18 R(9,12) 1.0929 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 109.6589 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 113.0143 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 109.6589 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 109.3294 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 105.58 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 109.3294 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.5377 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 116.7623 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 118.7 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.2657 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 122.3269 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 115.4074 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.5298 calculate D2E/DX2 analytically ! ! A14 A(3,4,7) 117.6021 calculate D2E/DX2 analytically ! ! A15 A(5,4,7) 122.8681 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 114.3108 calculate D2E/DX2 analytically ! ! A17 A(4,7,8) 122.941 calculate D2E/DX2 analytically ! ! A18 A(7,8,9) 107.1837 calculate D2E/DX2 analytically ! ! A19 A(7,8,13) 107.316 calculate D2E/DX2 analytically ! ! A20 A(7,8,14) 107.316 calculate D2E/DX2 analytically ! ! A21 A(9,8,13) 111.9768 calculate D2E/DX2 analytically ! ! A22 A(9,8,14) 111.9768 calculate D2E/DX2 analytically ! ! A23 A(13,8,14) 110.7796 calculate D2E/DX2 analytically ! ! A24 A(8,9,10) 108.5751 calculate D2E/DX2 analytically ! ! A25 A(8,9,11) 110.9626 calculate D2E/DX2 analytically ! ! A26 A(8,9,12) 110.9626 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 108.4348 calculate D2E/DX2 analytically ! ! A28 A(10,9,12) 108.4348 calculate D2E/DX2 analytically ! ! A29 A(11,9,12) 109.396 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) -122.2509 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,16) 57.7491 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,16) 180.0 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) 122.2509 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,16) -57.7491 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,15) 0.0 calculate D2E/DX2 analytically ! ! D9 D(16,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(16,2,3,15) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,7) 180.0 calculate D2E/DX2 analytically ! ! D13 D(15,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D14 D(15,3,4,7) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D16 D(7,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,7,8) 180.0 calculate D2E/DX2 analytically ! ! D18 D(5,4,7,8) 0.0 calculate D2E/DX2 analytically ! ! D19 D(4,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D20 D(4,7,8,13) -59.5541 calculate D2E/DX2 analytically ! ! D21 D(4,7,8,14) 59.5541 calculate D2E/DX2 analytically ! ! D22 D(7,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D23 D(7,8,9,11) -60.9223 calculate D2E/DX2 analytically ! ! D24 D(7,8,9,12) 60.9223 calculate D2E/DX2 analytically ! ! D25 D(13,8,9,10) 62.5641 calculate D2E/DX2 analytically ! ! D26 D(13,8,9,11) -178.3582 calculate D2E/DX2 analytically ! ! D27 D(13,8,9,12) -56.5136 calculate D2E/DX2 analytically ! ! D28 D(14,8,9,10) -62.5641 calculate D2E/DX2 analytically ! ! D29 D(14,8,9,11) 56.5136 calculate D2E/DX2 analytically ! ! D30 D(14,8,9,12) 178.3582 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 0.003058 0.000000 0.015820 2 6 0 -0.007275 0.000000 1.498266 3 6 0 1.104433 0.000000 2.274873 4 6 0 1.037799 0.000000 3.703025 5 8 0 -0.131126 0.000000 4.294989 6 1 0 -0.087773 0.000000 5.269327 7 8 0 2.153262 0.000000 4.354155 8 6 0 2.222250 0.000000 5.834851 9 6 0 3.686415 0.000000 6.213950 10 1 0 3.763893 0.000000 7.305787 11 1 0 4.189254 -0.891945 5.831793 12 1 0 4.189254 0.891945 5.831793 13 1 0 1.707987 0.901730 6.185265 14 1 0 1.707987 -0.901730 6.185265 15 1 0 2.105012 0.000000 1.855582 16 1 0 -0.983432 0.000000 1.982048 17 1 0 -0.546667 0.875338 -0.357775 18 1 0 1.011184 0.000000 -0.404131 19 1 0 -0.546667 -0.875338 -0.357775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482481 0.000000 3 C 2.513234 1.356102 0.000000 4 C 3.829643 2.439907 1.429705 0.000000 5 O 4.281272 2.799464 2.368010 1.310269 0.000000 6 H 5.254292 3.771921 3.223059 1.928786 0.975303 7 O 4.841955 3.581065 2.328832 1.291599 2.285154 8 C 6.227835 4.876142 3.731348 2.438772 2.812393 9 C 7.209988 5.990077 4.709879 3.649645 4.272707 10 H 8.202896 6.924523 5.690591 4.517907 4.923015 11 H 7.221172 6.098022 4.792010 3.906262 4.671510 12 H 7.221172 6.098022 4.792010 3.906262 4.671510 13 H 6.463896 5.071805 4.058148 2.724663 2.787221 14 H 6.463896 5.071805 4.058148 2.724663 2.787221 15 H 2.793373 2.142296 1.084880 2.133539 3.309232 16 H 2.199822 1.089462 2.108299 2.654645 2.464979 17 H 1.099085 2.121803 3.228496 4.445992 4.752589 18 H 1.092098 2.157863 2.680626 4.107242 4.835969 19 H 1.099085 2.121803 3.228496 4.445992 4.752589 6 7 8 9 10 6 H 0.000000 7 O 2.420698 0.000000 8 C 2.378239 1.482302 0.000000 9 C 3.890605 2.410268 1.512447 0.000000 10 H 4.356891 3.362479 2.130802 1.094583 0.000000 11 H 4.405098 2.669127 2.159787 1.092912 1.774586 12 H 4.405098 2.669127 2.159787 1.092912 1.774586 13 H 2.208351 2.089103 1.095616 2.174423 2.509071 14 H 2.208351 2.089103 1.095616 2.174423 2.509071 15 H 4.057335 2.499039 3.980996 4.636400 5.697071 16 H 3.407112 3.932651 5.012035 6.302100 7.132973 17 H 5.713238 5.500738 6.839718 7.865924 8.836138 18 H 5.778913 4.893427 6.355437 7.138337 8.186589 19 H 5.713238 5.500738 6.839718 7.865924 8.836138 11 12 13 14 15 11 H 0.000000 12 H 1.783890 0.000000 13 H 3.082028 2.506337 0.000000 14 H 2.506337 3.082028 1.803460 0.000000 15 H 4.577104 4.577104 4.440372 4.440372 0.000000 16 H 6.509438 6.509438 5.071873 5.071873 3.091033 17 H 7.991432 7.793585 6.920660 7.145125 3.563225 18 H 7.055667 7.055667 6.687211 6.687211 2.510530 19 H 7.793585 7.991432 7.145125 6.920660 3.563225 16 17 18 19 16 H 0.000000 17 H 2.536090 0.000000 18 H 3.110039 1.787530 0.000000 19 H 2.536090 1.750676 1.787530 0.000000 Stoichiometry C6H11O2(1+) Framework group CS[SG(C6H5O2),X(H6)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.770325 -0.396706 0.000000 2 6 0 -2.439844 0.257182 0.000000 3 6 0 -1.257109 -0.406257 0.000000 4 6 0 0.000000 0.274724 0.000000 5 8 0 0.024815 1.584758 0.000000 6 1 0 0.921078 1.969371 0.000000 7 8 0 1.071372 -0.446657 0.000000 8 6 0 2.434768 0.135041 0.000000 9 6 0 3.412790 -1.018635 0.000000 10 1 0 4.429701 -0.613663 0.000000 11 1 0 3.287288 -1.637619 0.891945 12 1 0 3.287288 -1.637619 -0.891945 13 1 0 2.526717 0.750510 -0.901730 14 1 0 2.526717 0.750510 0.901730 15 1 0 -1.199627 -1.489613 0.000000 16 1 0 -2.428631 1.346587 0.000000 17 1 0 -4.345782 -0.064111 -0.875338 18 1 0 -3.710156 -1.487145 0.000000 19 1 0 -4.345782 -0.064111 0.875338 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1939185 0.8264124 0.7393419 Standard basis: 6-31G(d) (6D, 7F) There are 104 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 142 basis functions, 268 primitive gaussians, 142 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 371.8611046465 Hartrees. NAtoms= 19 NActive= 19 NUniq= 16 SFac= 1.41D+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= 142 RedAO= T EigKep= 2.89D-03 NBF= 104 38 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 104 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/351353/Gau-14475.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=78691464. 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) = -385.448172330 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 142 NBasis= 142 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 142 NOA= 31 NOB= 31 NVA= 111 NVB= 111 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=78615468. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 51. 51 vectors produced by pass 0 Test12= 6.75D-15 1.96D-09 XBig12= 1.32D+02 9.88D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.75D-15 1.96D-09 XBig12= 1.35D+01 6.54D-01. 51 vectors produced by pass 2 Test12= 6.75D-15 1.96D-09 XBig12= 1.29D-01 5.29D-02. 51 vectors produced by pass 3 Test12= 6.75D-15 1.96D-09 XBig12= 2.94D-04 2.60D-03. 51 vectors produced by pass 4 Test12= 6.75D-15 1.96D-09 XBig12= 2.62D-07 8.04D-05. 30 vectors produced by pass 5 Test12= 6.75D-15 1.96D-09 XBig12= 1.78D-10 1.60D-06. 3 vectors produced by pass 6 Test12= 6.75D-15 1.96D-09 XBig12= 1.32D-13 3.92D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 288 with 51 vectors. Isotropic polarizability for W= 0.000000 76.40 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') (A') (A") (A") Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.42153 -19.41338 -10.55239 -10.43653 -10.40160 Alpha occ. eigenvalues -- -10.37720 -10.33684 -10.33439 -1.34637 -1.26782 Alpha occ. eigenvalues -- -1.00668 -0.96037 -0.90163 -0.83229 -0.82125 Alpha occ. eigenvalues -- -0.76804 -0.74419 -0.69518 -0.69385 -0.62937 Alpha occ. eigenvalues -- -0.62756 -0.60521 -0.58427 -0.56779 -0.55168 Alpha occ. eigenvalues -- -0.55012 -0.54524 -0.53399 -0.52700 -0.51638 Alpha occ. eigenvalues -- -0.44955 Alpha virt. eigenvalues -- -0.25220 -0.12699 -0.11047 -0.08102 -0.05070 Alpha virt. eigenvalues -- -0.02774 -0.02124 -0.01545 0.01300 0.02323 Alpha virt. eigenvalues -- 0.02915 0.03192 0.03454 0.04633 0.04716 Alpha virt. eigenvalues -- 0.07229 0.10741 0.13847 0.18063 0.23351 Alpha virt. eigenvalues -- 0.31038 0.33009 0.35738 0.37647 0.37832 Alpha virt. eigenvalues -- 0.39256 0.39532 0.39871 0.42234 0.43521 Alpha virt. eigenvalues -- 0.46886 0.47793 0.49252 0.51923 0.56086 Alpha virt. eigenvalues -- 0.56541 0.60145 0.61943 0.66792 0.67512 Alpha virt. eigenvalues -- 0.68273 0.71208 0.72088 0.73580 0.74824 Alpha virt. eigenvalues -- 0.74968 0.76162 0.76606 0.78079 0.80819 Alpha virt. eigenvalues -- 0.82358 0.85800 0.88300 0.90392 0.96273 Alpha virt. eigenvalues -- 1.00563 1.05880 1.10088 1.14664 1.16620 Alpha virt. eigenvalues -- 1.18922 1.22239 1.26165 1.26529 1.30070 Alpha virt. eigenvalues -- 1.39104 1.41022 1.49454 1.50936 1.52080 Alpha virt. eigenvalues -- 1.58511 1.62692 1.68938 1.70837 1.72886 Alpha virt. eigenvalues -- 1.74174 1.75442 1.78609 1.79712 1.85185 Alpha virt. eigenvalues -- 1.87916 1.92611 1.95421 1.96893 2.03331 Alpha virt. eigenvalues -- 2.07082 2.10123 2.13231 2.16353 2.16735 Alpha virt. eigenvalues -- 2.18279 2.19277 2.31773 2.34765 2.41347 Alpha virt. eigenvalues -- 2.43188 2.44975 2.55246 2.58297 2.61430 Alpha virt. eigenvalues -- 2.72482 2.93601 2.98465 3.73701 3.91979 Alpha virt. eigenvalues -- 3.99284 4.02171 4.11375 4.17590 4.24826 Alpha virt. eigenvalues -- 4.33065 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106620 0.365074 -0.024244 0.003759 0.000215 0.000002 2 C 0.365074 4.856792 0.568314 -0.022204 -0.001074 -0.000130 3 C -0.024244 0.568314 4.990214 0.456517 -0.078576 0.005331 4 C 0.003759 -0.022204 0.456517 4.273811 0.358682 -0.019327 5 O 0.000215 -0.001074 -0.078576 0.358682 8.064223 0.241040 6 H 0.000002 -0.000130 0.005331 -0.019327 0.241040 0.286885 7 O -0.000055 0.003093 -0.057152 0.340754 -0.061798 -0.006601 8 C 0.000001 -0.000133 0.003714 -0.013306 -0.003357 0.015190 9 C 0.000000 0.000000 -0.000165 0.002908 0.000462 -0.000195 10 H 0.000000 0.000000 0.000003 -0.000054 0.000003 0.000017 11 H 0.000000 0.000000 -0.000013 0.000050 -0.000004 0.000018 12 H 0.000000 0.000000 -0.000013 0.000050 -0.000004 0.000018 13 H 0.000000 0.000017 -0.000132 -0.003909 0.001680 0.002400 14 H 0.000000 0.000017 -0.000132 -0.003909 0.001680 0.002400 15 H -0.005000 -0.032637 0.368606 -0.035540 0.002415 -0.000138 16 H -0.037875 0.369976 -0.046675 -0.009351 0.005678 -0.000177 17 H 0.364057 -0.024028 -0.000566 -0.000177 0.000003 0.000000 18 H 0.382723 -0.038301 -0.004079 0.000252 -0.000002 0.000000 19 H 0.364057 -0.024028 -0.000566 -0.000177 0.000003 0.000000 7 8 9 10 11 12 1 C -0.000055 0.000001 0.000000 0.000000 0.000000 0.000000 2 C 0.003093 -0.000133 0.000000 0.000000 0.000000 0.000000 3 C -0.057152 0.003714 -0.000165 0.000003 -0.000013 -0.000013 4 C 0.340754 -0.013306 0.002908 -0.000054 0.000050 0.000050 5 O -0.061798 -0.003357 0.000462 0.000003 -0.000004 -0.000004 6 H -0.006601 0.015190 -0.000195 0.000017 0.000018 0.000018 7 O 8.127213 0.149459 -0.038846 0.002487 -0.000237 -0.000237 8 C 0.149459 4.965367 0.374122 -0.027413 -0.032031 -0.032031 9 C -0.038846 0.374122 5.055994 0.369999 0.382029 0.382029 10 H 0.002487 -0.027413 0.369999 0.492595 -0.021330 -0.021330 11 H -0.000237 -0.032031 0.382029 -0.021330 0.492123 -0.024359 12 H -0.000237 -0.032031 0.382029 -0.021330 -0.024359 0.492123 13 H -0.030827 0.367581 -0.029672 -0.000750 0.004150 -0.005162 14 H -0.030827 0.367581 -0.029672 -0.000750 -0.005162 0.004150 15 H -0.000081 -0.000041 -0.000009 0.000000 0.000006 0.000006 16 H 0.000114 0.000005 0.000000 0.000000 0.000000 0.000000 17 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 -0.005000 -0.037875 0.364057 0.382723 2 C 0.000017 0.000017 -0.032637 0.369976 -0.024028 -0.038301 3 C -0.000132 -0.000132 0.368606 -0.046675 -0.000566 -0.004079 4 C -0.003909 -0.003909 -0.035540 -0.009351 -0.000177 0.000252 5 O 0.001680 0.001680 0.002415 0.005678 0.000003 -0.000002 6 H 0.002400 0.002400 -0.000138 -0.000177 0.000000 0.000000 7 O -0.030827 -0.030827 -0.000081 0.000114 0.000001 -0.000001 8 C 0.367581 0.367581 -0.000041 0.000005 0.000000 0.000000 9 C -0.029672 -0.029672 -0.000009 0.000000 0.000000 0.000000 10 H -0.000750 -0.000750 0.000000 0.000000 0.000000 0.000000 11 H 0.004150 -0.005162 0.000006 0.000000 0.000000 0.000000 12 H -0.005162 0.004150 0.000006 0.000000 0.000000 0.000000 13 H 0.532077 -0.042897 0.000012 0.000000 0.000000 0.000000 14 H -0.042897 0.532077 0.000012 0.000000 0.000000 0.000000 15 H 0.000012 0.000012 0.477965 0.003997 0.000073 0.003895 16 H 0.000000 0.000000 0.003997 0.498073 -0.001182 0.003557 17 H 0.000000 0.000000 0.000073 -0.001182 0.483370 -0.021831 18 H 0.000000 0.000000 0.003895 0.003557 -0.021831 0.493052 19 H 0.000000 0.000000 0.000073 -0.001182 -0.022994 -0.021831 19 1 C 0.364057 2 C -0.024028 3 C -0.000566 4 C -0.000177 5 O 0.000003 6 H 0.000000 7 O 0.000001 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000073 16 H -0.001182 17 H -0.022994 18 H -0.021831 19 H 0.483370 Mulliken charges: 1 1 C -0.519336 2 C -0.020746 3 C -0.180387 4 C 0.671169 5 O -0.531267 6 H 0.473269 7 O -0.396461 8 C -0.134709 9 C -0.468984 10 H 0.206523 11 H 0.204761 12 H 0.204761 13 H 0.205433 14 H 0.205433 15 H 0.216385 16 H 0.215043 17 H 0.223273 18 H 0.202565 19 H 0.223273 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.129777 2 C 0.194297 3 C 0.035998 4 C 0.671169 5 O -0.057998 7 O -0.396461 8 C 0.276157 9 C 0.147061 APT charges: 1 1 C -0.179061 2 C 0.531556 3 C -0.661068 4 C 1.555710 5 O -0.661965 6 H 0.390501 7 O -1.009780 8 C 0.658900 9 C 0.003807 10 H 0.043838 11 H 0.037925 12 H 0.037925 13 H -0.037232 14 H -0.037232 15 H 0.092449 16 H 0.056021 17 H 0.074058 18 H 0.029595 19 H 0.074058 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.001351 2 C 0.587577 3 C -0.568620 4 C 1.555710 5 O -0.271464 7 O -1.009780 8 C 0.584435 9 C 0.123494 Electronic spatial extent (au): = 1540.4431 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7036 Y= 1.7268 Z= 0.0000 Tot= 1.8647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9768 YY= -39.6911 ZZ= -46.1940 XY= 2.6993 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 21.9772 YY= -7.7372 ZZ= -14.2400 XY= 2.6993 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.4015 YYY= 10.9284 ZZZ= 0.0000 XYY= 8.1393 XXY= -1.3263 XXZ= 0.0000 XZZ= 3.6453 YZZ= 2.1556 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1230.7085 YYYY= -203.4653 ZZZZ= -60.6726 XXXY= 22.7436 XXXZ= 0.0000 YYYX= 55.8922 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -289.7014 XXZZ= -278.3562 YYZZ= -48.1012 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 10.4728 N-N= 3.718611046465D+02 E-N=-1.629314312097D+03 KE= 3.818092370750D+02 Symmetry A' KE= 3.647675955201D+02 Symmetry A" KE= 1.704164155491D+01 Exact polarizability: 123.421 -1.863 62.513 0.000 0.000 43.268 Approx polarizability: 156.461 -7.033 92.661 0.000 0.000 61.158 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -22.6109 -10.5982 -6.4399 0.0002 0.0008 0.0009 Low frequencies --- 56.2473 92.2065 116.9419 Diagonal vibrational polarizability: 26.3878114 8.9622737 36.3045978 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 -- 55.0158 92.0434 116.9400 Red. masses -- 3.0661 2.1695 3.3501 Frc consts -- 0.0055 0.0108 0.0270 IR Inten -- 0.2288 4.6815 0.2637 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 -0.13 -0.07 0.23 0.00 2 6 0.00 0.00 -0.07 0.00 0.00 -0.01 0.03 0.02 0.00 3 6 0.00 0.00 0.12 0.00 0.00 0.13 -0.04 -0.11 0.00 4 6 0.00 0.00 0.09 0.00 0.00 0.10 -0.01 -0.15 0.00 5 8 0.00 0.00 -0.09 0.00 0.00 0.12 -0.02 -0.15 0.00 6 1 0.00 0.00 -0.06 0.00 0.00 0.05 -0.02 -0.14 0.00 7 8 0.00 0.00 0.23 0.00 0.00 0.02 0.01 -0.12 0.00 8 6 0.00 0.00 0.10 0.00 0.00 -0.21 -0.05 0.04 0.00 9 6 0.00 0.00 -0.24 0.00 0.00 0.02 0.14 0.21 0.00 10 1 0.00 0.00 -0.33 0.00 0.00 -0.21 0.07 0.39 0.00 11 1 0.14 -0.15 -0.32 0.09 0.26 0.21 0.25 0.19 0.00 12 1 -0.14 0.15 -0.32 -0.09 -0.26 0.21 0.25 0.19 0.00 13 1 -0.13 0.13 0.17 -0.08 -0.23 -0.38 -0.13 0.05 0.00 14 1 0.13 -0.13 0.17 0.08 0.23 -0.38 -0.13 0.05 0.00 15 1 0.00 0.00 0.28 0.00 0.00 0.17 -0.12 -0.11 0.00 16 1 0.00 0.00 -0.24 0.00 0.00 -0.08 0.18 0.02 0.00 17 1 0.09 -0.15 -0.21 0.13 -0.09 -0.25 -0.01 0.33 0.00 18 1 0.00 0.00 0.10 0.00 0.00 -0.01 -0.25 0.22 0.00 19 1 -0.09 0.15 -0.21 -0.13 0.09 -0.25 -0.01 0.33 0.00 4 5 6 A" A" A" Frequencies -- 132.6962 207.1221 207.3523 Red. masses -- 1.4872 1.8155 1.6354 Frc consts -- 0.0154 0.0459 0.0414 IR Inten -- 1.8736 0.0489 1.2896 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 -0.08 0.00 0.00 -0.08 2 6 0.00 0.00 0.06 0.00 0.00 0.24 0.00 0.00 0.02 3 6 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 0.19 4 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 5 8 0.00 0.00 -0.06 0.00 0.00 -0.09 0.00 0.00 -0.04 6 1 0.00 0.00 0.12 0.00 0.00 -0.03 0.00 0.00 -0.29 7 8 0.00 0.00 0.14 0.00 0.00 -0.02 0.00 0.00 -0.08 8 6 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.00 0.00 -0.20 0.00 0.00 0.15 0.00 0.00 0.29 11 1 0.12 0.12 0.09 -0.09 -0.07 -0.06 -0.19 -0.14 -0.12 12 1 -0.12 -0.12 0.09 0.09 0.07 -0.06 0.19 0.14 -0.12 13 1 -0.09 -0.09 -0.10 0.02 0.02 0.02 0.05 0.03 0.02 14 1 0.09 0.09 -0.10 -0.02 -0.02 0.02 -0.05 -0.03 0.02 15 1 0.00 0.00 -0.24 0.00 0.00 -0.21 0.00 0.00 0.30 16 1 0.00 0.00 0.29 0.00 0.00 0.53 0.00 0.00 -0.07 17 1 -0.13 0.38 0.20 0.36 -0.11 -0.37 -0.11 0.34 0.13 18 1 0.00 0.00 -0.50 0.00 0.00 0.03 0.00 0.00 -0.48 19 1 0.13 -0.38 0.20 -0.36 0.11 -0.37 0.11 -0.34 0.13 7 8 9 A' A" A' Frequencies -- 239.4132 266.5906 344.0636 Red. masses -- 3.6210 1.3130 3.6210 Frc consts -- 0.1223 0.0550 0.2526 IR Inten -- 0.9209 0.2635 8.2184 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.14 0.00 0.00 0.00 0.02 0.18 0.01 0.00 2 6 -0.11 0.11 0.00 0.00 0.00 -0.03 0.14 0.01 0.00 3 6 -0.08 0.17 0.00 0.00 0.00 -0.05 0.08 -0.06 0.00 4 6 0.00 0.02 0.00 0.00 0.00 0.02 0.02 -0.05 0.00 5 8 0.24 0.01 0.00 0.00 0.00 0.01 0.10 -0.06 0.00 6 1 0.31 -0.15 0.00 0.00 0.00 0.16 0.13 -0.12 0.00 7 8 -0.09 -0.14 0.00 0.00 0.00 0.10 -0.02 -0.06 0.00 8 6 -0.12 -0.07 0.00 0.00 0.00 -0.10 -0.19 0.13 0.00 9 6 0.08 0.11 0.00 0.00 0.00 0.00 -0.30 0.08 0.00 10 1 -0.01 0.35 0.00 0.00 0.00 0.57 -0.22 -0.12 0.00 11 1 0.23 0.08 0.00 -0.40 -0.22 -0.21 -0.44 0.10 -0.01 12 1 0.23 0.08 0.00 0.40 0.22 -0.21 -0.44 0.10 0.01 13 1 -0.18 -0.06 0.00 -0.08 -0.11 -0.18 -0.21 0.13 -0.01 14 1 -0.18 -0.06 0.00 0.08 0.11 -0.18 -0.21 0.13 0.01 15 1 -0.12 0.17 0.00 0.00 0.00 -0.07 0.06 -0.06 0.00 16 1 -0.24 0.12 0.00 0.00 0.00 -0.02 0.20 0.01 0.00 17 1 -0.07 -0.28 0.00 -0.02 -0.05 0.02 0.17 0.00 0.00 18 1 0.25 -0.13 0.00 0.00 0.00 0.09 0.21 0.02 0.00 19 1 -0.07 -0.28 0.00 0.02 0.05 0.02 0.17 0.00 0.00 10 11 12 A' A' A" Frequencies -- 390.6003 459.9295 486.1546 Red. masses -- 3.6361 3.6012 1.1470 Frc consts -- 0.3268 0.4488 0.1597 IR Inten -- 2.6994 1.0005 114.0596 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.01 0.00 -0.04 -0.05 0.00 0.00 0.00 0.00 2 6 0.10 0.22 0.00 -0.12 0.18 0.00 0.00 0.00 -0.01 3 6 -0.02 0.05 0.00 -0.14 0.08 0.00 0.00 0.00 0.06 4 6 -0.04 -0.04 0.00 0.03 -0.15 0.00 0.00 0.00 0.00 5 8 -0.25 -0.03 0.00 0.00 -0.17 0.00 0.00 0.00 -0.07 6 1 -0.33 0.15 0.00 -0.01 -0.15 0.00 0.00 0.00 0.98 7 8 -0.05 -0.04 0.00 0.14 0.01 0.00 0.00 0.00 -0.04 8 6 -0.03 -0.09 0.00 0.18 0.18 0.00 0.00 0.00 -0.01 9 6 0.07 -0.02 0.00 -0.05 0.00 0.00 0.00 0.00 0.01 10 1 0.01 0.13 0.00 0.09 -0.35 0.00 0.00 0.00 0.00 11 1 0.17 -0.03 0.00 -0.27 0.03 -0.01 0.00 0.01 0.02 12 1 0.17 -0.03 0.00 -0.27 0.03 0.01 0.00 -0.01 0.02 13 1 -0.05 -0.09 0.01 0.16 0.16 -0.01 0.00 0.05 0.03 14 1 -0.05 -0.09 -0.01 0.16 0.16 0.01 0.00 -0.05 0.03 15 1 -0.19 0.04 0.00 -0.38 0.06 0.00 0.00 0.00 0.09 16 1 0.10 0.21 0.00 -0.18 0.18 0.00 0.00 0.00 -0.08 17 1 0.17 -0.19 0.00 -0.12 -0.20 -0.01 -0.01 0.01 0.01 18 1 0.58 0.00 0.00 0.22 -0.03 0.00 0.00 0.00 -0.01 19 1 0.17 -0.19 0.00 -0.12 -0.20 0.01 0.01 -0.01 0.01 13 14 15 A' A" A" Frequencies -- 694.1812 699.2385 838.9906 Red. masses -- 3.8457 2.8361 1.0947 Frc consts -- 1.0919 0.8170 0.4540 IR Inten -- 40.7958 9.3275 2.1811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.03 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 2 6 -0.02 -0.02 0.00 0.00 0.00 -0.09 0.00 0.00 0.01 3 6 0.15 0.21 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 4 6 0.22 0.01 0.00 0.00 0.00 0.36 0.00 0.00 0.01 5 8 -0.14 0.03 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 6 1 -0.36 0.56 0.00 0.00 0.00 -0.07 0.00 0.00 -0.05 7 8 0.12 -0.23 0.00 0.00 0.00 -0.09 0.00 0.00 0.02 8 6 -0.05 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 9 6 -0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 10 1 -0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.18 11 1 -0.15 0.05 -0.01 -0.01 0.02 0.01 -0.23 0.36 0.18 12 1 -0.15 0.05 0.01 0.01 -0.02 0.01 0.23 -0.36 0.18 13 1 -0.15 0.00 0.00 0.04 0.06 0.04 -0.10 0.44 0.22 14 1 -0.15 0.00 0.00 -0.04 -0.06 0.04 0.10 -0.44 0.22 15 1 0.19 0.21 0.00 0.00 0.00 -0.59 0.00 0.00 0.07 16 1 -0.23 -0.02 0.00 0.00 0.00 0.43 0.00 0.00 -0.06 17 1 -0.06 0.08 0.01 -0.28 -0.18 0.10 0.04 0.02 -0.01 18 1 -0.28 -0.04 0.00 0.00 0.00 0.23 0.00 0.00 -0.03 19 1 -0.06 0.08 -0.01 0.28 0.18 0.10 -0.04 -0.02 -0.01 16 17 18 A' A" A' Frequencies -- 840.7236 848.6263 927.2970 Red. masses -- 3.9359 1.9205 1.7691 Frc consts -- 1.6391 0.8149 0.8963 IR Inten -- 33.2244 12.4432 16.2973 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.00 0.00 0.00 0.06 -0.14 0.04 0.00 2 6 -0.01 0.05 0.00 0.00 0.00 0.06 0.05 0.07 0.00 3 6 0.04 0.03 0.00 0.00 0.00 -0.19 -0.01 -0.14 0.00 4 6 0.09 -0.04 0.00 0.00 0.00 0.19 0.04 0.01 0.00 5 8 0.00 -0.14 0.00 0.00 0.00 -0.03 0.01 0.10 0.00 6 1 -0.05 -0.01 0.00 0.00 0.00 0.01 -0.02 0.18 0.00 7 8 0.20 0.24 0.00 0.00 0.00 -0.05 0.04 -0.04 0.00 8 6 -0.21 -0.17 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 9 6 -0.12 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 10 1 -0.36 0.61 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 11 1 0.29 -0.05 0.03 0.04 -0.07 -0.03 -0.03 0.02 0.00 12 1 0.29 -0.05 -0.03 -0.04 0.07 -0.03 -0.03 0.02 0.00 13 1 0.08 -0.14 0.03 0.03 -0.07 -0.04 -0.03 -0.01 0.00 14 1 0.08 -0.14 -0.03 -0.03 0.07 -0.04 -0.03 -0.01 0.00 15 1 -0.05 0.03 0.00 0.00 0.00 0.61 0.01 -0.15 0.00 16 1 -0.05 0.05 0.00 0.00 0.00 -0.44 0.43 0.07 0.00 17 1 -0.09 -0.07 -0.01 0.32 0.17 -0.10 -0.29 -0.40 -0.06 18 1 -0.01 -0.01 0.00 0.00 0.00 -0.20 0.44 0.07 0.00 19 1 -0.09 -0.07 0.01 -0.32 -0.17 -0.10 -0.29 -0.40 0.06 19 20 21 A" A' A' Frequencies -- 991.1849 997.6641 1035.3259 Red. masses -- 1.1001 2.4203 3.1962 Frc consts -- 0.6368 1.4193 2.0185 IR Inten -- 36.2091 28.2034 101.3961 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.05 0.00 0.00 0.14 -0.01 0.00 2 6 0.00 0.00 0.01 -0.03 -0.02 0.00 -0.11 -0.01 0.00 3 6 0.00 0.00 -0.06 -0.05 -0.03 0.00 -0.18 -0.15 0.00 4 6 0.00 0.00 -0.01 0.00 -0.01 0.00 0.05 -0.03 0.00 5 8 0.00 0.00 0.01 0.00 0.06 0.00 0.02 0.18 0.00 6 1 0.00 0.00 0.03 0.01 0.04 0.00 0.00 0.26 0.00 7 8 0.00 0.00 0.00 -0.01 -0.07 0.00 0.18 -0.02 0.00 8 6 0.00 0.00 0.00 0.22 -0.08 0.00 -0.12 -0.03 0.00 9 6 0.00 0.00 0.00 -0.21 0.10 0.00 0.04 -0.01 0.00 10 1 0.00 0.00 0.00 -0.39 0.58 0.00 0.09 -0.15 0.00 11 1 0.00 0.00 0.00 0.13 0.13 0.06 -0.07 -0.03 -0.03 12 1 0.00 0.00 0.00 0.13 0.13 -0.06 -0.07 -0.03 0.03 13 1 -0.01 0.00 0.00 0.34 -0.15 -0.02 -0.14 0.01 0.02 14 1 0.01 0.00 0.00 0.34 -0.15 0.02 -0.14 0.01 -0.02 15 1 0.00 0.00 0.71 -0.13 -0.04 0.00 -0.60 -0.18 0.00 16 1 0.00 0.00 0.54 -0.06 -0.02 0.00 -0.28 -0.01 0.00 17 1 -0.27 -0.13 0.07 0.07 0.07 0.01 0.19 0.23 0.05 18 1 0.00 0.00 0.13 -0.04 0.00 0.00 -0.14 -0.02 0.00 19 1 0.27 0.13 0.07 0.07 0.07 -0.01 0.19 0.23 -0.05 22 23 24 A" A' A' Frequencies -- 1085.9940 1137.6316 1157.1218 Red. masses -- 1.6428 1.9915 2.2169 Frc consts -- 1.1415 1.5186 1.7488 IR Inten -- 0.0799 25.9619 17.9408 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.13 0.01 0.01 0.00 0.09 0.18 0.00 2 6 0.00 0.00 0.19 -0.01 -0.01 0.00 -0.17 -0.17 0.00 3 6 0.00 0.00 -0.04 -0.02 -0.01 0.00 -0.05 0.04 0.00 4 6 0.00 0.00 0.01 0.03 -0.02 0.00 0.01 0.03 0.00 5 8 0.00 0.00 0.00 0.02 0.01 0.00 0.02 -0.06 0.00 6 1 0.00 0.00 -0.01 -0.11 0.30 0.00 -0.13 0.27 0.00 7 8 0.00 0.00 0.00 -0.02 -0.05 0.00 0.02 0.01 0.00 8 6 0.00 0.00 0.00 -0.02 0.21 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 -0.04 -0.19 0.00 0.00 0.02 0.00 10 1 0.00 0.00 0.00 -0.24 0.38 0.00 0.02 -0.04 0.00 11 1 0.00 -0.01 0.00 0.47 -0.19 0.07 -0.04 0.02 -0.01 12 1 0.00 0.01 0.00 0.47 -0.19 -0.07 -0.04 0.02 0.01 13 1 0.01 0.00 0.00 -0.04 0.21 -0.01 0.00 -0.01 0.01 14 1 -0.01 0.00 0.00 -0.04 0.21 0.01 0.00 -0.01 -0.01 15 1 0.00 0.00 -0.12 -0.03 -0.01 0.00 0.38 0.06 0.00 16 1 0.00 0.00 -0.68 0.01 -0.02 0.00 -0.12 -0.18 0.00 17 1 -0.40 -0.10 0.11 0.01 -0.01 0.00 0.03 -0.16 -0.08 18 1 0.00 0.00 0.31 0.03 0.01 0.00 0.70 0.21 0.00 19 1 0.40 0.10 0.11 0.01 -0.01 0.00 0.03 -0.16 0.08 25 26 27 A" A' A' Frequencies -- 1175.4568 1184.8455 1313.9125 Red. masses -- 1.4560 1.5795 1.3694 Frc consts -- 1.1853 1.3065 1.3929 IR Inten -- 7.5349 271.0664 98.2609 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.04 0.00 0.03 -0.06 0.00 2 6 0.00 0.00 0.00 0.03 0.02 0.00 -0.06 0.10 0.00 3 6 0.00 0.00 0.00 -0.05 -0.03 0.00 -0.06 -0.05 0.00 4 6 0.00 0.00 0.00 0.07 0.01 0.00 -0.05 0.01 0.00 5 8 0.00 0.00 0.00 0.08 -0.08 0.00 0.01 -0.01 0.00 6 1 0.00 0.00 0.02 -0.34 0.85 0.00 -0.06 0.15 0.00 7 8 0.00 0.00 -0.05 -0.10 0.06 0.00 0.05 -0.02 0.00 8 6 0.00 0.00 0.16 0.04 -0.04 0.00 -0.02 0.00 0.00 9 6 0.00 0.00 -0.11 0.01 0.03 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.24 0.05 -0.08 0.00 0.00 0.00 0.00 11 1 -0.16 0.32 0.10 -0.07 0.03 -0.01 0.00 -0.01 -0.01 12 1 0.16 -0.32 0.10 -0.07 0.03 0.01 0.00 -0.01 0.01 13 1 -0.41 -0.36 -0.12 -0.07 -0.02 0.01 0.09 0.01 0.01 14 1 0.41 0.36 -0.12 -0.07 -0.02 -0.01 0.09 0.01 -0.01 15 1 0.00 0.00 -0.01 -0.20 -0.04 0.00 0.87 -0.01 0.00 16 1 0.00 0.00 -0.01 0.10 0.02 0.00 0.23 0.11 0.00 17 1 -0.01 0.00 0.00 0.03 0.04 0.01 0.00 0.17 0.10 18 1 0.00 0.00 0.01 -0.16 -0.05 0.00 -0.14 -0.06 0.00 19 1 0.01 0.00 0.00 0.03 0.04 -0.01 0.00 0.17 -0.10 28 29 30 A" A' A' Frequencies -- 1320.1437 1349.1021 1393.6941 Red. masses -- 1.1209 1.3326 1.2797 Frc consts -- 1.1509 1.4290 1.4646 IR Inten -- 2.5058 4.9379 153.9629 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 -0.01 -0.08 0.00 0.02 -0.01 0.00 3 6 0.00 0.00 0.00 -0.08 0.12 0.00 0.01 -0.01 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.05 0.00 5 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 6 1 0.00 0.00 0.04 0.02 -0.05 0.00 -0.05 0.13 0.00 7 8 0.00 0.00 0.03 0.03 -0.01 0.00 0.00 -0.04 0.00 8 6 0.00 0.00 0.03 -0.02 0.00 0.00 -0.11 0.04 0.00 9 6 0.00 0.00 -0.09 0.00 0.00 0.00 0.02 0.04 0.00 10 1 0.00 0.00 0.14 0.00 0.00 0.00 0.09 -0.15 0.00 11 1 -0.11 0.23 0.05 -0.01 0.00 -0.01 0.02 -0.11 -0.10 12 1 0.11 -0.23 0.05 -0.01 0.00 0.01 0.02 -0.11 0.10 13 1 0.62 -0.17 -0.03 0.04 -0.01 0.00 0.65 -0.07 -0.01 14 1 -0.62 0.17 -0.03 0.04 -0.01 0.00 0.65 -0.07 0.01 15 1 0.00 0.00 0.00 -0.21 0.12 0.00 -0.16 -0.02 0.00 16 1 0.00 0.00 0.00 0.93 -0.10 0.00 -0.08 0.00 0.00 17 1 0.00 0.00 0.00 0.10 0.06 -0.02 -0.02 -0.04 -0.01 18 1 0.00 0.00 0.00 -0.01 -0.04 0.00 -0.02 0.01 0.00 19 1 0.00 0.00 0.00 0.10 0.06 0.02 -0.02 -0.04 0.01 31 32 33 A' A' A" Frequencies -- 1421.7621 1446.0685 1484.0366 Red. masses -- 1.2005 1.2339 1.0453 Frc consts -- 1.4297 1.5202 1.3564 IR Inten -- 30.5545 35.2725 15.1140 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.05 2 6 -0.01 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.10 0.09 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.18 -0.60 0.00 0.00 0.00 0.00 11 1 -0.01 0.01 0.00 0.47 -0.19 -0.11 0.00 0.00 0.00 12 1 -0.01 0.01 0.00 0.47 -0.19 0.11 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 -0.11 -0.04 -0.02 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 -0.11 -0.04 0.02 0.00 0.00 0.00 15 1 -0.08 0.02 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 16 1 0.09 -0.04 0.00 0.02 0.00 0.00 0.00 0.00 -0.08 17 1 -0.54 -0.11 0.36 -0.01 0.01 0.01 -0.14 -0.47 -0.05 18 1 -0.30 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.72 19 1 -0.54 -0.11 -0.36 -0.01 0.01 -0.01 0.14 0.47 -0.05 34 35 36 A' A" A' Frequencies -- 1493.9978 1509.2276 1517.6106 Red. masses -- 1.1617 1.0364 1.1449 Frc consts -- 1.5277 1.3908 1.5536 IR Inten -- 19.4015 13.1811 87.8870 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 3 6 -0.06 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 4 6 -0.03 0.03 0.00 0.00 0.00 0.00 0.06 0.03 0.00 5 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 0.00 7 8 0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 6 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.07 0.00 9 6 -0.01 0.00 0.00 0.00 0.00 -0.04 0.00 -0.04 0.00 10 1 0.00 -0.02 0.00 0.00 0.00 0.70 0.05 -0.14 0.00 11 1 0.02 0.01 0.01 0.50 0.00 0.05 0.08 0.30 0.24 12 1 0.02 0.01 -0.01 -0.50 0.00 0.05 0.08 0.30 -0.24 13 1 -0.04 0.04 0.03 -0.01 0.05 0.00 -0.01 -0.46 -0.34 14 1 -0.04 0.04 -0.03 0.01 -0.05 0.00 -0.01 -0.46 0.34 15 1 0.12 0.03 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 16 1 -0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 17 1 0.15 -0.45 -0.26 0.00 0.00 0.00 0.02 -0.01 -0.01 18 1 -0.61 0.01 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 19 1 0.15 -0.45 0.26 0.00 0.00 0.00 0.02 -0.01 0.01 37 38 39 A' A' A' Frequencies -- 1524.1600 1539.3948 1581.7854 Red. masses -- 1.1847 3.9562 3.4842 Frc consts -- 1.6215 5.5237 5.1363 IR Inten -- 57.9490 203.2885 411.5984 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 -0.02 0.00 0.05 0.01 0.00 2 6 -0.01 0.00 0.00 -0.02 0.03 0.00 -0.15 0.04 0.00 3 6 0.00 0.01 0.00 -0.09 -0.11 0.00 -0.01 -0.05 0.00 4 6 0.03 -0.08 0.00 0.17 0.42 0.00 0.35 -0.12 0.00 5 8 0.00 0.03 0.00 -0.06 -0.15 0.00 -0.05 0.05 0.00 6 1 0.01 0.01 0.00 0.10 -0.47 0.00 0.15 -0.40 0.00 7 8 -0.02 0.02 0.00 0.01 -0.06 0.00 -0.18 0.06 0.00 8 6 0.01 0.06 0.00 0.04 0.01 0.00 -0.05 -0.02 0.00 9 6 0.03 0.04 0.00 -0.01 0.02 0.00 0.02 0.00 0.00 10 1 -0.06 0.24 0.00 -0.08 0.19 0.00 0.04 -0.07 0.00 11 1 -0.16 -0.40 -0.32 -0.05 -0.32 -0.23 -0.01 0.07 0.05 12 1 -0.16 -0.40 0.32 -0.05 -0.32 0.23 -0.01 0.07 -0.05 13 1 -0.06 -0.31 -0.24 -0.20 0.05 -0.01 0.30 0.26 0.22 14 1 -0.06 -0.31 0.24 -0.20 0.05 0.01 0.30 0.26 -0.22 15 1 0.09 0.01 0.00 -0.16 -0.12 0.00 0.18 -0.06 0.00 16 1 0.02 0.00 0.00 0.04 0.03 0.00 0.23 0.04 0.00 17 1 0.02 -0.05 -0.03 0.01 0.10 0.05 0.11 -0.08 -0.07 18 1 -0.07 0.00 0.00 0.05 -0.02 0.00 -0.22 -0.01 0.00 19 1 0.02 -0.05 0.03 0.01 0.10 -0.05 0.11 -0.08 0.07 40 41 42 A' A' A' Frequencies -- 1683.8044 3041.0296 3061.8862 Red. masses -- 4.2400 1.0398 1.0552 Frc consts -- 7.0827 5.6657 5.8287 IR Inten -- 500.4042 9.6241 8.2114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 2 6 0.35 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.36 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.13 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.07 -0.14 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 11 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.03 -0.04 12 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.03 0.04 13 1 0.09 0.04 0.04 0.00 0.00 0.00 -0.06 -0.38 0.59 14 1 0.09 0.04 -0.04 0.00 0.00 0.00 -0.06 -0.38 -0.59 15 1 0.45 0.16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 -0.49 -0.13 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 -0.17 0.10 0.13 0.34 -0.20 0.53 0.00 0.00 0.00 18 1 0.26 0.01 0.00 -0.03 0.36 0.00 0.00 0.00 0.00 19 1 -0.17 0.10 -0.13 0.34 -0.20 -0.53 0.00 0.00 0.00 43 44 45 A' A" A" Frequencies -- 3081.0274 3087.1123 3122.3872 Red. masses -- 1.0352 1.0969 1.1133 Frc consts -- 5.7899 6.1594 6.3948 IR Inten -- 1.0683 0.0513 5.7493 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 9 6 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 10 1 0.58 0.24 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 -0.07 -0.31 0.45 0.00 0.00 0.00 -0.02 -0.09 0.13 12 1 -0.07 -0.31 -0.45 0.00 0.00 0.00 0.02 0.09 0.13 13 1 0.00 -0.02 0.03 0.00 0.00 0.00 0.05 0.38 -0.57 14 1 0.00 -0.02 -0.03 0.00 0.00 0.00 -0.05 -0.38 -0.57 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.38 -0.22 0.55 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.38 0.22 0.55 0.00 0.00 0.00 46 47 48 A' A' A" Frequencies -- 3156.4111 3160.4298 3171.5061 Red. masses -- 1.1026 1.1008 1.1067 Frc consts -- 6.4724 6.4781 6.5584 IR Inten -- 2.0858 6.4175 5.1693 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.09 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 9 6 -0.07 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.09 10 1 0.72 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.02 11 1 0.04 0.24 -0.37 0.00 0.00 0.00 0.08 0.39 -0.56 12 1 0.04 0.24 0.37 0.00 0.00 0.00 -0.08 -0.39 -0.56 13 1 0.00 0.02 -0.03 0.00 0.00 0.00 0.01 0.09 -0.13 14 1 0.00 0.02 0.03 0.00 0.00 0.00 -0.01 -0.09 -0.13 15 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.27 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.12 -0.06 0.19 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.06 -0.90 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.12 -0.06 -0.19 0.00 0.00 0.00 49 50 51 A' A' A' Frequencies -- 3190.3364 3233.7258 3700.2403 Red. masses -- 1.0918 1.0916 1.0660 Frc consts -- 6.5474 6.7257 8.5990 IR Inten -- 1.5548 2.8830 185.1138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.01 -0.09 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.91 0.41 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 0.00 0.08 0.00 -0.05 0.99 0.00 0.00 0.00 0.00 16 1 -0.01 -0.96 0.00 0.00 0.08 0.00 0.00 0.00 0.00 17 1 0.04 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.24 0.00 0.00 0.02 0.00 0.00 0.00 0.00 19 1 0.04 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 115.07590 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 291.373097 2183.826483 2441.010437 X 0.998221 0.059630 0.000000 Y -0.059630 0.998221 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.29726 0.03966 0.03548 Rotational constants (GHZ): 6.19392 0.82641 0.73934 Zero-point vibrational energy 431833.9 (Joules/Mol) 103.21079 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 79.16 132.43 168.25 190.92 298.00 (Kelvin) 298.33 344.46 383.56 495.03 561.99 661.74 699.47 998.77 1006.05 1207.12 1209.61 1220.98 1334.17 1426.09 1435.41 1489.60 1562.50 1636.80 1664.84 1691.22 1704.73 1890.42 1899.39 1941.05 2005.21 2045.60 2080.57 2135.19 2149.53 2171.44 2183.50 2192.92 2214.84 2275.83 2422.62 4375.36 4405.37 4432.91 4441.66 4492.41 4541.37 4547.15 4563.08 4590.18 4652.60 5323.81 Zero-point correction= 0.164477 (Hartree/Particle) Thermal correction to Energy= 0.174275 Thermal correction to Enthalpy= 0.175219 Thermal correction to Gibbs Free Energy= 0.129374 Sum of electronic and zero-point Energies= -385.283695 Sum of electronic and thermal Energies= -385.273898 Sum of electronic and thermal Enthalpies= -385.272954 Sum of electronic and thermal Free Energies= -385.318798 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.359 34.053 96.487 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.137 Rotational 0.889 2.981 28.831 Vibrational 107.581 28.091 27.520 Vibration 1 0.596 1.976 4.628 Vibration 2 0.602 1.955 3.616 Vibration 3 0.608 1.935 3.150 Vibration 4 0.613 1.921 2.907 Vibration 5 0.641 1.830 2.069 Vibration 6 0.641 1.829 2.067 Vibration 7 0.657 1.780 1.807 Vibration 8 0.672 1.734 1.618 Vibration 9 0.723 1.587 1.193 Vibration 10 0.758 1.490 0.998 Vibration 11 0.818 1.339 0.766 Vibration 12 0.842 1.281 0.694 Q Log10(Q) Ln(Q) Total Bot 0.310477D-59 -59.507971 -137.022167 Total V=0 0.139949D+17 16.145970 37.177471 Vib (Bot) 0.143427D-72 -72.843368 -167.728053 Vib (Bot) 1 0.375560D+01 0.574679 1.323248 Vib (Bot) 2 0.223298D+01 0.348885 0.803338 Vib (Bot) 3 0.174877D+01 0.242731 0.558910 Vib (Bot) 4 0.153528D+01 0.186189 0.428715 Vib (Bot) 5 0.960033D+00 -0.017714 -0.040788 Vib (Bot) 6 0.958880D+00 -0.018236 -0.041990 Vib (Bot) 7 0.819225D+00 -0.086597 -0.199397 Vib (Bot) 8 0.726191D+00 -0.138949 -0.319942 Vib (Bot) 9 0.538291D+00 -0.268983 -0.619357 Vib (Bot) 10 0.459431D+00 -0.337779 -0.777766 Vib (Bot) 11 0.369835D+00 -0.431992 -0.994699 Vib (Bot) 12 0.342199D+00 -0.465722 -1.072364 Vib (V=0) 0.646508D+03 2.810574 6.471585 Vib (V=0) 1 0.428874D+01 0.632329 1.455992 Vib (V=0) 2 0.278828D+01 0.445336 1.025423 Vib (V=0) 3 0.231884D+01 0.365271 0.841067 Vib (V=0) 4 0.211465D+01 0.325239 0.748889 Vib (V=0) 5 0.158243D+01 0.199326 0.458964 Vib (V=0) 6 0.158141D+01 0.199045 0.458318 Vib (V=0) 7 0.145975D+01 0.164280 0.378268 Vib (V=0) 8 0.138168D+01 0.140406 0.323298 Vib (V=0) 9 0.123468D+01 0.091555 0.210813 Vib (V=0) 10 0.117903D+01 0.071524 0.164689 Vib (V=0) 11 0.112191D+01 0.049960 0.115037 Vib (V=0) 12 0.110589D+01 0.043711 0.100648 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.485212D+08 7.685932 17.697512 Rotational 0.446134D+06 5.649465 13.008374 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025592 0.000000000 -0.000021720 2 6 -0.000079320 0.000000000 -0.000051565 3 6 0.000033856 0.000000000 0.000018099 4 6 -0.000314389 0.000000000 0.000042390 5 8 0.000365606 0.000000000 0.000006603 6 1 -0.000060985 0.000000000 -0.000094106 7 8 0.000031786 0.000000000 -0.000283044 8 6 0.000038496 0.000000000 0.000394025 9 6 -0.000052318 0.000000000 -0.000015081 10 1 0.000003196 0.000000000 -0.000006115 11 1 -0.000005987 -0.000002164 0.000000404 12 1 -0.000005987 0.000002164 0.000000404 13 1 0.000015679 0.000024128 -0.000022016 14 1 0.000015679 -0.000024128 -0.000022016 15 1 0.000005822 0.000000000 0.000041011 16 1 0.000006768 0.000000000 -0.000012755 17 1 0.000012182 0.000002473 0.000013398 18 1 0.000003327 0.000000000 -0.000001318 19 1 0.000012182 -0.000002473 0.000013398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394025 RMS 0.000094094 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000327915 RMS 0.000057179 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 --- 0.00200 0.00241 0.00268 0.00627 0.01260 Eigenvalues --- 0.01737 0.01970 0.02483 0.02537 0.04433 Eigenvalues --- 0.04598 0.04651 0.05034 0.05462 0.05717 Eigenvalues --- 0.06271 0.09529 0.11392 0.12249 0.12304 Eigenvalues --- 0.12913 0.13078 0.13662 0.13664 0.14684 Eigenvalues --- 0.15765 0.17276 0.17853 0.18779 0.20373 Eigenvalues --- 0.22172 0.22994 0.27383 0.29423 0.32095 Eigenvalues --- 0.32731 0.33326 0.33610 0.34518 0.34558 Eigenvalues --- 0.34776 0.34834 0.35384 0.35423 0.35967 Eigenvalues --- 0.36938 0.41357 0.49011 0.53223 0.57767 Eigenvalues --- 0.64678 Angle between quadratic step and forces= 44.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029789 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.07D-08 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80148 0.00000 0.00000 0.00003 0.00003 2.80151 R2 2.07697 -0.00001 0.00000 -0.00003 -0.00003 2.07694 R3 2.06377 0.00000 0.00000 0.00001 0.00001 2.06378 R4 2.07697 -0.00001 0.00000 -0.00003 -0.00003 2.07694 R5 2.56266 0.00009 0.00000 0.00010 0.00010 2.56276 R6 2.05879 -0.00001 0.00000 -0.00003 -0.00003 2.05876 R7 2.70175 0.00000 0.00000 0.00009 0.00009 2.70185 R8 2.05013 -0.00001 0.00000 -0.00003 -0.00003 2.05010 R9 2.47605 -0.00031 0.00000 -0.00068 -0.00068 2.47537 R10 2.44077 0.00006 0.00000 0.00011 0.00011 2.44088 R11 1.84305 -0.00010 0.00000 -0.00023 -0.00023 1.84282 R12 2.80115 0.00033 0.00000 0.00174 0.00174 2.80288 R13 2.85811 -0.00006 0.00000 -0.00033 -0.00033 2.85778 R14 2.07041 0.00001 0.00000 -0.00005 -0.00005 2.07036 R15 2.07041 0.00001 0.00000 -0.00005 -0.00005 2.07036 R16 2.06846 -0.00001 0.00000 0.00001 0.00001 2.06847 R17 2.06530 0.00000 0.00000 -0.00001 -0.00001 2.06530 R18 2.06530 0.00000 0.00000 -0.00001 -0.00001 2.06530 A1 1.91391 -0.00001 0.00000 -0.00008 -0.00008 1.91383 A2 1.97247 0.00000 0.00000 -0.00002 -0.00002 1.97245 A3 1.91391 -0.00001 0.00000 -0.00008 -0.00008 1.91383 A4 1.90816 0.00000 0.00000 -0.00001 -0.00001 1.90815 A5 1.84272 0.00002 0.00000 0.00022 0.00022 1.84294 A6 1.90816 0.00000 0.00000 -0.00001 -0.00001 1.90815 A7 2.17359 0.00000 0.00000 0.00003 0.00003 2.17362 A8 2.03789 -0.00001 0.00000 -0.00005 -0.00005 2.03784 A9 2.07171 0.00001 0.00000 0.00002 0.00002 2.07173 A10 2.13394 0.00004 0.00000 0.00021 0.00021 2.13415 A11 2.13501 0.00002 0.00000 0.00022 0.00022 2.13523 A12 2.01424 -0.00006 0.00000 -0.00043 -0.00043 2.01381 A13 2.08619 0.00002 0.00000 0.00008 0.00008 2.08627 A14 2.05254 0.00001 0.00000 -0.00013 -0.00013 2.05242 A15 2.14445 -0.00003 0.00000 0.00005 0.00005 2.14450 A16 1.99510 0.00010 0.00000 0.00083 0.00083 1.99593 A17 2.14573 0.00000 0.00000 -0.00022 -0.00022 2.14551 A18 1.87071 -0.00001 0.00000 -0.00038 -0.00038 1.87033 A19 1.87302 0.00000 0.00000 -0.00045 -0.00045 1.87257 A20 1.87302 0.00000 0.00000 -0.00045 -0.00045 1.87257 A21 1.95436 0.00000 0.00000 0.00026 0.00025 1.95462 A22 1.95436 0.00000 0.00000 0.00026 0.00025 1.95462 A23 1.93347 0.00002 0.00000 0.00066 0.00066 1.93413 A24 1.89499 0.00001 0.00000 0.00003 0.00003 1.89502 A25 1.93666 -0.00001 0.00000 -0.00001 -0.00001 1.93666 A26 1.93666 -0.00001 0.00000 -0.00001 -0.00001 1.93666 A27 1.89254 0.00000 0.00000 -0.00004 -0.00004 1.89250 A28 1.89254 0.00000 0.00000 -0.00004 -0.00004 1.89250 A29 1.90932 0.00001 0.00000 0.00006 0.00006 1.90938 D1 -2.13368 0.00000 0.00000 0.00009 0.00009 -2.13359 D2 1.00791 0.00000 0.00000 0.00009 0.00009 1.00800 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.13368 0.00000 0.00000 -0.00009 -0.00009 2.13359 D6 -1.00791 0.00000 0.00000 -0.00009 -0.00009 -1.00800 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.03941 -0.00001 0.00000 -0.00015 -0.00015 -1.03956 D21 1.03941 0.00001 0.00000 0.00015 0.00015 1.03956 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.06329 0.00000 0.00000 -0.00003 -0.00003 -1.06333 D24 1.06329 0.00000 0.00000 0.00003 0.00003 1.06333 D25 1.09195 0.00001 0.00000 0.00064 0.00064 1.09259 D26 -3.11294 0.00001 0.00000 0.00060 0.00060 -3.11233 D27 -0.98635 0.00001 0.00000 0.00067 0.00067 -0.98567 D28 -1.09195 -0.00001 0.00000 -0.00064 -0.00064 -1.09259 D29 0.98635 -0.00001 0.00000 -0.00067 -0.00067 0.98567 D30 3.11294 -0.00001 0.00000 -0.00060 -0.00060 3.11233 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.001350 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-5.231816D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4825 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0991 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0921 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0991 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3561 -DE/DX = 0.0001 ! ! R6 R(2,16) 1.0895 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4297 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0849 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3103 -DE/DX = -0.0003 ! ! R10 R(4,7) 1.2916 -DE/DX = 0.0001 ! ! R11 R(5,6) 0.9753 -DE/DX = -0.0001 ! ! R12 R(7,8) 1.4823 -DE/DX = 0.0003 ! ! R13 R(8,9) 1.5124 -DE/DX = -0.0001 ! ! R14 R(8,13) 1.0956 -DE/DX = 0.0 ! ! R15 R(8,14) 1.0956 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0946 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0929 -DE/DX = 0.0 ! ! R18 R(9,12) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,17) 109.6589 -DE/DX = 0.0 ! ! A2 A(2,1,18) 113.0143 -DE/DX = 0.0 ! ! A3 A(2,1,19) 109.6589 -DE/DX = 0.0 ! ! A4 A(17,1,18) 109.3294 -DE/DX = 0.0 ! ! A5 A(17,1,19) 105.58 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.3294 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.5377 -DE/DX = 0.0 ! ! A8 A(1,2,16) 116.7623 -DE/DX = 0.0 ! ! A9 A(3,2,16) 118.7 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.2657 -DE/DX = 0.0 ! ! A11 A(2,3,15) 122.3269 -DE/DX = 0.0 ! ! A12 A(4,3,15) 115.4074 -DE/DX = -0.0001 ! ! A13 A(3,4,5) 119.5298 -DE/DX = 0.0 ! ! A14 A(3,4,7) 117.6021 -DE/DX = 0.0 ! ! A15 A(5,4,7) 122.8681 -DE/DX = 0.0 ! ! A16 A(4,5,6) 114.3108 -DE/DX = 0.0001 ! ! A17 A(4,7,8) 122.941 -DE/DX = 0.0 ! ! A18 A(7,8,9) 107.1837 -DE/DX = 0.0 ! ! A19 A(7,8,13) 107.316 -DE/DX = 0.0 ! ! A20 A(7,8,14) 107.316 -DE/DX = 0.0 ! ! A21 A(9,8,13) 111.9768 -DE/DX = 0.0 ! ! A22 A(9,8,14) 111.9768 -DE/DX = 0.0 ! ! A23 A(13,8,14) 110.7796 -DE/DX = 0.0 ! ! A24 A(8,9,10) 108.5751 -DE/DX = 0.0 ! ! A25 A(8,9,11) 110.9626 -DE/DX = 0.0 ! ! A26 A(8,9,12) 110.9626 -DE/DX = 0.0 ! ! A27 A(10,9,11) 108.4348 -DE/DX = 0.0 ! ! A28 A(10,9,12) 108.4348 -DE/DX = 0.0 ! ! A29 A(11,9,12) 109.396 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -122.2509 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) 57.7491 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(18,1,2,16) 180.0 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 122.2509 -DE/DX = 0.0 ! ! D6 D(19,1,2,16) -57.7491 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,15) 0.0 -DE/DX = 0.0 ! ! D9 D(16,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(16,2,3,15) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,7) 180.0 -DE/DX = 0.0 ! ! D13 D(15,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(15,3,4,7) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D16 D(7,4,5,6) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,7,8) 180.0 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 0.0 -DE/DX = 0.0 ! ! D19 D(4,7,8,9) 180.0 -DE/DX = 0.0 ! ! D20 D(4,7,8,13) -59.5541 -DE/DX = 0.0 ! ! D21 D(4,7,8,14) 59.5541 -DE/DX = 0.0 ! ! D22 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D23 D(7,8,9,11) -60.9223 -DE/DX = 0.0 ! ! D24 D(7,8,9,12) 60.9223 -DE/DX = 0.0 ! ! D25 D(13,8,9,10) 62.5641 -DE/DX = 0.0 ! ! D26 D(13,8,9,11) -178.3582 -DE/DX = 0.0 ! ! D27 D(13,8,9,12) -56.5136 -DE/DX = 0.0 ! ! D28 D(14,8,9,10) -62.5641 -DE/DX = 0.0 ! ! D29 D(14,8,9,11) 56.5136 -DE/DX = 0.0 ! ! D30 D(14,8,9,12) 178.3582 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C6H11O2(1+)\BESSELMAN\24-Mar -2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq\\C6H11O2(+1) protonated ethyl 2-butenoate\\1,1\C,0.0030580034, 0.,0.0158203146\C,-0.0072754708,0.,1.4982656444\C,1.1044325215,0.,2.27 48731138\C,1.037798862,0.,3.7030249616\O,-0.1311255192,0.,4.2949886506 \H,-0.0877730108,0.,5.2693273008\O,2.1532619736,0.,4.3541552059\C,2.22 22497466,0.,5.8348514091\C,3.6864147141,0.,6.2139499279\H,3.7638933054 ,0.,7.3057869355\H,4.1892536112,-0.8919449191,5.8317925255\H,4.1892536 112,0.8919449191,5.8317925255\H,1.7079869488,0.9017302473,6.1852653599 \H,1.7079869488,-0.9017302473,6.1852653599\H,2.1050122017,0.,1.8555820 753\H,-0.9834324701,0.,1.9820479921\H,-0.5466668392,0.8753381797,-0.35 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UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 4 minutes 38.6 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 24 10:00:31 2019.